[CP2K-user] [CP2K:18776] Random error with refraj

Peter Yang ptryng123 at gmail.com
Fri May 5 17:59:48 UTC 2023


Hello Cp2k Users,

I have a problem with the refraj in calculating the electronic density 
where the job simply fails for no apparent reason around 7 hours in.

1) Is there a solution to this random failing

2) Can I simply restart the calculation where it left off 


Thanks 

Peter Yang 

 (files are attached) 

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/6288dd86-70d4-4d0b-a5cf-f5dfc4d78ab5n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230505/354811e1/attachment-0001.htm>
-------------- next part --------------
 DBCSR| CPU Multiplication driver                                           XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use memory pool for CPU allocation                                     F
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              F
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87
 DBCSR| MPI: My node id                                                        0
 DBCSR| MPI: Number of nodes                                                  64
 DBCSR| OMP: Current number of threads                                         1
 DBCSR| OMP: Max number of threads                                             1
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00


  **** **** ******  **  PROGRAM STARTED AT               2023-05-04 17:06:56.109
 ***** ** ***  *** **   PROGRAM STARTED ON        cdr2122.int.cedar.computecanad
 **    ****   ******    PROGRAM STARTED BY                                petery
 ***** **    ** ** **   PROGRAM PROCESS ID                                154313
  **** **  *******  **  PROGRAM STARTED IN          /scratch/petery/bulkcyano/ff

 CP2K| version string:                                          CP2K version 9.1
 CP2K| source code revision number:                                  git:d8d7100
 CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm plumed2   
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                       Thu 20 Jan 2022 10:16:54 PM UTC
 CP2K| Program compiled on                           build-node.computecanada.ca
 CP2K| Program compiled for                                   Linux-x86-64-gofbf
 CP2K| Data directory path    /cvmfs/soft.computecanada.ca/easybuild/software/20
 CP2K| Input file name                                          inputforcp2k.txt

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                      ybulk
 GLOBAL| Run type                                                             MD
 GLOBAL| FFT library                                                       FFTW3
 GLOBAL| Diagonalization library                                       ScaLAPACK
 GLOBAL| Orthonormality check for eigenvectors                          DISABLED
 GLOBAL| Matrix multiplication library                                 ScaLAPACK
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Grid backend                                                       AUTO
 GLOBAL| Global print level                                                  LOW
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE)        default
 GLOBAL| CPU model name             Intel(R) Xeon(R) Platinum 8260 CPU @ 2.40GHz
 GLOBAL| CPUID                                                              1003
 GLOBAL| Compiled for CPUID                                                 1002

 *** HINT in environment.F:869 :: The compiler target flags (x86_avx2)     ***
 *** used to build this binary cannot exploit all extensions of this CPU   ***
 *** model (x86_avx512). Consider compiler target flags as part of FCFLAGS ***
 *** and CFLAGS (ARCH file).                                               ***


 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            196629096     196629096     196629100     196629099
 MEMORY| MemFree             172226348     171424432     172226348     171624911
 MEMORY| Buffers                     0             0             0             0
 MEMORY| Cached               16343640      13365412      16343640      14109969
 MEMORY| Slab                  1726904       1258552       1726904       1375640
 MEMORY| SReclaimable           727808        448768        727808        518528
 MEMORY| MemLikelyFree       189297796     185238612     189297796     186253408


 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000-2021)             **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   4
                             - Atoms:                                        665
                             - Shell sets:                                   665
                             - Shells:                                      2447
                             - Primitive Cartesian functions:               3325
                             - Cartesian basis functions:                   5359
                             - Spherical basis functions:                   5133

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      0


 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              15
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         1.00E-06
                        max_scf                                               20
                        No outer loop optimization
                        step_size                                       5.00E-01

 MD_PAR| Molecular dynamics protocol (MD input parameters)
 MD_PAR| Ensemble type                                                   REFTRAJ
 MD_PAR| Number of time steps                                               2000
 MD_PAR| Time step [fs]                                                 0.500000
 MD_PAR| Temperature [K]                                              300.000000
 MD_PAR| Temperature tolerance [K]                                      0.000000
 MD_PAR| Print MD information every                                    1 step(s)
 MD_PAR| File type   Print frequency [steps]                          File names
 MD_PAR| Coordinates          1                                  ybulk-pos-1.xyz
 MD_PAR| Velocities           1                                  ybulk-vel-1.xyz
 MD_PAR| Energies             1                                     ybulk-1.ener
 MD_PAR| Dump                 0                                  ybulk-1.restart

 ROT| Rotational analysis information
 ROT| Principal axes and moments of inertia [a.u.]
 ROT|                           1                   2                   3
 ROT| Eigenvalues      1.48962372231E+09   1.53984325753E+09   1.61776076047E+09
 ROT|      x              0.641195947588      0.209895469765     -0.738113574302
 ROT|      y             -0.714427172548      0.514382885624     -0.474345930839
 ROT|      z              0.280109928283      0.831477082516      0.479775248765
 ROT| Number of rotovibrational vectors                                        6

 DOF| Calculation of degrees of freedom
 DOF| Number of atoms                                                        665
 DOF| Number of intramolecular constraints                                     0
 DOF| Number of intermolecular constraints                                     0
 DOF| Invariants (translations + rotations)                                    3
 DOF| Degrees of freedom                                                    1992

 DOF| Restraints information
 DOF| Number of intramolecular restraints                                      0
 DOF| Number of intermolecular restraints                                      0

 MD_VEL| Velocities initialization
 MD_VEL| Initial temperature [K]                                      300.000000
 MD_VEL| COM velocity            -0.0000000000     0.0000000000     0.0000000000

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.4     0.00829631     -3657.0827265746 -3.66E+03
     2 OT DIIS     0.15E+00    1.4     0.00608083     -3696.8388533525 -3.98E+01
     3 OT DIIS     0.15E+00    1.4     0.00425787     -3734.4880841705 -3.76E+01
     4 OT DIIS     0.15E+00    1.4     0.00331230     -3752.1269503880 -1.76E+01
     5 OT DIIS     0.15E+00    1.4     0.00252017     -3766.6330640642 -1.45E+01
     6 OT DIIS     0.15E+00    1.4     0.00200041     -3776.7392655809 -1.01E+01
     7 OT DIIS     0.15E+00    1.4     0.00149488     -3785.3207763898 -8.58E+00
     8 OT DIIS     0.15E+00    1.4     0.00118356     -3789.8504886147 -4.53E+00
     9 OT DIIS     0.15E+00    1.4     0.00089441     -3793.4671987920 -3.62E+00
    10 OT DIIS     0.15E+00    1.4     0.00083351     -3794.4630218926 -9.96E-01
    11 OT DIIS     0.15E+00    1.4     0.00065418     -3796.0962242923 -1.63E+00
    12 OT DIIS     0.15E+00    1.4     0.00051731     -3797.1770717882 -1.08E+00
    13 OT DIIS     0.15E+00    1.4     0.00042016     -3797.9682432561 -7.91E-01
    14 OT DIIS     0.15E+00    1.4     0.00033914     -3798.4080260243 -4.40E-01
    15 OT DIIS     0.15E+00    1.4     0.00026990     -3798.8225509312 -4.15E-01

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000293       -0.0000000293
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000299
  Total charge density g-space grids:          -0.0000000299

  Overlap energy of the core charge distribution:               0.00001506034861
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.19027478451744
  Hartree energy:                                            4109.15469732556994
  Exchange-correlation energy:                               -927.69345371967404

  Total energy:                                             -3798.82255093121603

  outer SCF iter =    1 RMS gradient =   0.27E-03 energy =      -3798.8225509312

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00036684     -3799.0357540815 -2.13E-01
     2 OT DIIS     0.15E+00    1.4     0.00031509     -3799.1209794084 -8.52E-02
     3 OT DIIS     0.15E+00    1.4     0.00021026     -3799.3134901667 -1.93E-01
     4 OT DIIS     0.15E+00    1.4     0.00014277     -3799.4300322624 -1.17E-01
     5 OT DIIS     0.15E+00    1.4     0.00011589     -3799.4859570020 -5.59E-02
     6 OT SD       0.15E+00    1.4     0.00011183     -3799.5120210169 -2.61E-02
     7 OT SD       0.15E+00    1.4     0.00011285     -3799.5206216262 -8.60E-03
     8 OT SD       0.15E+00    1.4     0.00011443     -3799.5294043665 -8.78E-03
     9 OT SD       0.15E+00    1.4     0.00011635     -3799.5384486045 -9.04E-03
    10 OT SD       0.15E+00    1.4     0.00011850     -3799.5478071838 -9.36E-03
    11 OT SD       0.15E+00    1.4     0.00012081     -3799.5575208439 -9.71E-03
    12 OT DIIS     0.15E+00    1.4     0.00012324     -3799.5676215933 -1.01E-02
    13 OT SD       0.15E+00    1.4     0.00018302     -3799.5684815369 -8.60E-04
    14 OT SD       0.15E+00    1.4     0.00017321     -3799.5905056461 -2.20E-02
    15 OT SD       0.15E+00    1.4     0.00017227     -3799.6109678847 -2.05E-02

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000289       -0.0000000289
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000296
  Total charge density g-space grids:          -0.0000000296

  Overlap energy of the core charge distribution:               0.00001506034861
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.75743715766339
  Hartree energy:                                            4107.32370751372218
  Exchange-correlation energy:                               -928.21804323441984

  Total energy:                                             -3799.61096788466466

  outer SCF iter =    2 RMS gradient =   0.17E-03 energy =      -3799.6109678847

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00018278     -3799.6312975333 -2.03E-02
     2 OT DIIS     0.15E+00    1.3     0.00018140     -3799.6540838158 -2.28E-02
     3 OT DIIS     0.15E+00    1.4     0.00017941     -3799.6895080156 -3.54E-02
     4 OT DIIS     0.15E+00    1.4     0.00015652     -3799.8520301583 -1.63E-01
     5 OT SD       0.15E+00    1.4     0.00012295     -3799.9185755426 -6.65E-02
     6 OT DIIS     0.15E+00    1.4     0.00011199     -3799.9284121992 -9.84E-03
     7 OT DIIS     0.15E+00    1.4     0.00012602     -3799.9467753700 -1.84E-02
     8 OT DIIS     0.15E+00    1.4     0.00004617     -3799.9973722251 -5.06E-02
     9 OT DIIS     0.15E+00    1.4     0.00003567     -3800.0003273771 -2.96E-03
    10 OT DIIS     0.15E+00    1.4     0.00002354     -3800.0040736457 -3.75E-03
    11 OT DIIS     0.15E+00    1.4     0.00001581     -3800.0054208053 -1.35E-03
    12 OT DIIS     0.15E+00    1.4     0.00001125     -3800.0060740265 -6.53E-04
    13 OT DIIS     0.15E+00    1.4     0.00000798     -3800.0064596026 -3.86E-04
    14 OT DIIS     0.15E+00    1.4     0.00000550     -3800.0066633494 -2.04E-04
    15 OT DIIS     0.15E+00    1.4     0.00000431     -3800.0067180870 -5.47E-05

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000292       -0.0000000292
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000298
  Total charge density g-space grids:          -0.0000000298

  Overlap energy of the core charge distribution:               0.00001506034861
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.66585608007426
  Hartree energy:                                            4107.14924939330103
  Exchange-correlation energy:                               -928.34775423871179

  Total energy:                                             -3800.00671808696643

  outer SCF iter =    3 RMS gradient =   0.43E-05 energy =      -3800.0067180870

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000408     -3800.0067717612 -5.37E-05
     2 OT DIIS     0.15E+00    1.3     0.00000349     -3800.0067823065 -1.05E-05
     3 OT DIIS     0.15E+00    1.3     0.00000224     -3800.0068074075 -2.51E-05
     4 OT DIIS     0.15E+00    1.3     0.00000139     -3800.0068229777 -1.56E-05
     5 OT DIIS     0.15E+00    1.3     0.00000093     -3800.0068289006 -5.92E-06

  *** SCF run converged in     5 steps ***


  Electronic density on regular grids:      -1780.0000000287       -0.0000000287
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000293
  Total charge density g-space grids:          -0.0000000293

  Overlap energy of the core charge distribution:               0.00001506034861
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.66759094187501
  Hartree energy:                                            4107.14768970194746
  Exchange-correlation energy:                               -928.34804022280719

  Total energy:                                             -3800.00682890061398

  outer SCF iter =    4 RMS gradient =   0.93E-06 energy =      -3800.0068289006
  outer SCF loop converged in   4 iterations or   50 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.006828900613982

 MD_INI| MD initialization
 MD_INI| Potential energy [hartree]                          -0.380000682890E+04
 MD_INI| Cell volume [bohr^3]                                 5.809252098519E+04
 MD_INI| Cell volume [ang^3]                                  8.608423348000E+03
 MD_INI| Cell lengths [bohr]      3.80023925E+01  3.99866050E+01  3.82291597E+01
 MD_INI| Cell lengths [ang]       2.01100000E+01  2.11600000E+01  2.02300000E+01
 MD_INI| Cell angles [deg]        9.00000000E+01  9.00000000E+01  9.00000000E+01

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00078989     -3799.2957122544 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00049379     -3799.6373423230 -3.42E-01
     3 OT DIIS     0.15E+00    1.3     0.00023333     -3799.8728582372 -2.36E-01
     4 OT DIIS     0.15E+00    1.3     0.00013319     -3799.9456289196 -7.28E-02
     5 OT DIIS     0.15E+00    1.3     0.00007197     -3799.9773339812 -3.17E-02
     6 OT DIIS     0.15E+00    1.3     0.00003771     -3799.9875910310 -1.03E-02
     7 OT DIIS     0.15E+00    1.3     0.00001910     -3799.9903453382 -2.75E-03
     8 OT DIIS     0.15E+00    1.3     0.00001053     -3799.9909987884 -6.53E-04
     9 OT DIIS     0.15E+00    1.3     0.00000620     -3799.9911873705 -1.89E-04
    10 OT DIIS     0.15E+00    1.3     0.00000344     -3799.9912604193 -7.30E-05
    11 OT DIIS     0.15E+00    1.3     0.00000212     -3799.9912823177 -2.19E-05
    12 OT DIIS     0.15E+00    1.3     0.00000140     -3799.9912905793 -8.26E-06
    13 OT DIIS     0.15E+00    1.3     0.00000099     -3799.9912941125 -3.53E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:      -1780.0000001307       -0.0000001307
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001313
  Total charge density g-space grids:          -0.0000001313

  Overlap energy of the core charge distribution:               0.00001414521425
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.96695339722100
  Hartree energy:                                            4106.95377536070373
  Exchange-correlation energy:                               -928.43795263364791

  Total energy:                                             -3799.99129411248668

  outer SCF iter =    1 RMS gradient =   0.99E-06 energy =      -3799.9912941125
  outer SCF loop converged in   1 iterations or   13 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.991294112486685

 MD| ***************************************************************************
 MD| Step number                                                           20828
 MD| Time [fs]                                                      10414.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     19.489520            19.489520
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999129411E+04  -0.379999129411E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00116900     -3798.6558599453 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00068423     -3799.3869307014 -7.31E-01
     3 OT DIIS     0.15E+00    1.3     0.00027938     -3799.8015929868 -4.15E-01
     4 OT DIIS     0.15E+00    1.3     0.00015708     -3799.8940816470 -9.25E-02
     5 OT DIIS     0.15E+00    1.3     0.00008668     -3799.9343926081 -4.03E-02
     6 OT DIIS     0.15E+00    1.3     0.00004404     -3799.9488954100 -1.45E-02
     7 OT DIIS     0.15E+00    1.3     0.00002433     -3799.9523460516 -3.45E-03
     8 OT DIIS     0.15E+00    1.3     0.00001322     -3799.9534200445 -1.07E-03
     9 OT DIIS     0.15E+00    1.3     0.00000705     -3799.9537402953 -3.20E-04
    10 OT DIIS     0.15E+00    1.3     0.00000380     -3799.9538326903 -9.24E-05
    11 OT DIIS     0.15E+00    1.3     0.00000236     -3799.9538567675 -2.41E-05
    12 OT DIIS     0.15E+00    1.3     0.00000142     -3799.9538666686 -9.90E-06
    13 OT DIIS     0.15E+00    1.3     0.00000082     -3799.9538703080 -3.64E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:      -1779.9999999932        0.0000000068
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000062
  Total charge density g-space grids:           0.0000000062

  Overlap energy of the core charge distribution:               0.00001145248817
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.17402185136280
  Hartree energy:                                            4107.53861370671621
  Exchange-correlation energy:                               -928.19243293662419

  Total energy:                                             -3799.95387030803568

  outer SCF iter =    1 RMS gradient =   0.82E-06 energy =      -3799.9538703080
  outer SCF loop converged in   1 iterations or   13 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.953870308035675

 MD| ***************************************************************************
 MD| Step number                                                           20836
 MD| Time [fs]                                                      10418.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     19.836010            19.528019
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379995387031E+04  -0.379998713591E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00165748     -3797.4428079735 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00096406     -3798.9097931493 -1.47E+00
     3 OT DIIS     0.15E+00    1.3     0.00038445     -3799.7257011670 -8.16E-01
     4 OT DIIS     0.15E+00    1.3     0.00021633     -3799.8979547506 -1.72E-01
     5 OT DIIS     0.15E+00    1.3     0.00012111     -3799.9727478911 -7.48E-02
     6 OT DIIS     0.15E+00    1.3     0.00006199     -3800.0006918648 -2.79E-02
     7 OT DIIS     0.15E+00    1.3     0.00003480     -3800.0074473217 -6.76E-03
     8 OT DIIS     0.15E+00    1.4     0.00001865     -3800.0096594310 -2.21E-03
     9 OT DIIS     0.15E+00    1.4     0.00000988     -3800.0103086892 -6.49E-04
    10 OT DIIS     0.15E+00    1.4     0.00000547     -3800.0104910795 -1.82E-04
    11 OT DIIS     0.15E+00    1.4     0.00000345     -3800.0105421014 -5.10E-05
    12 OT DIIS     0.15E+00    1.4     0.00000220     -3800.0105638438 -2.17E-05
    13 OT DIIS     0.15E+00    1.4     0.00000133     -3800.0105734567 -9.61E-06
    14 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0105767688 -3.31E-06

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:      -1779.9999998882        0.0000001118
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001112
  Total charge density g-space grids:           0.0000001112

  Overlap energy of the core charge distribution:               0.00001551661715
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.02716058248689
  Hartree energy:                                            4106.88607275052345
  Exchange-correlation energy:                               -928.44974123646841

  Total energy:                                             -3800.01057676881965

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0105767688
  outer SCF loop converged in   1 iterations or   14 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.010576768819647

 MD| ***************************************************************************
 MD| Step number                                                           20844
 MD| Time [fs]                                                      10422.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     22.153475            19.682457
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001057677E+04  -0.379998851479E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00209670     -3795.9306029695 -3.80E+03
     2 OT DIIS     0.15E+00    1.4     0.00121677     -3798.2774039209 -2.35E+00
     3 OT DIIS     0.15E+00    1.4     0.00048082     -3799.5718143202 -1.29E+00
     4 OT DIIS     0.15E+00    1.4     0.00027122     -3799.8395198130 -2.68E-01
     5 OT DIIS     0.15E+00    1.4     0.00015525     -3799.9539373609 -1.14E-01
     6 OT DIIS     0.15E+00    1.4     0.00008006     -3799.9992462953 -4.53E-02
     7 OT DIIS     0.15E+00    1.4     0.00004451     -3800.0105038758 -1.13E-02
     8 OT DIIS     0.15E+00    1.4     0.00002348     -3800.0141059103 -3.60E-03
     9 OT DIIS     0.15E+00    1.4     0.00001224     -3800.0151329795 -1.03E-03
    10 OT DIIS     0.15E+00    1.4     0.00000772     -3800.0153718886 -2.39E-04
    11 OT DIIS     0.15E+00    1.4     0.00000417     -3800.0154849325 -1.13E-04
    12 OT DIIS     0.15E+00    1.4     0.00000269     -3800.0155138016 -2.89E-05
    13 OT DIIS     0.15E+00    1.4     0.00000169     -3800.0155262440 -1.24E-05
    14 OT DIIS     0.15E+00    1.4     0.00000116     -3800.0155305896 -4.35E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0155324976 -1.91E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000621       -0.0000000621
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000628
  Total charge density g-space grids:          -0.0000000628

  Overlap energy of the core charge distribution:               0.00001381329274
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.70475196209145
  Hartree energy:                                            4107.10054212747309
  Exchange-correlation energy:                               -928.34675601850108

  Total energy:                                             -3800.01553249762128

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0155324976
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.015532497621280

 MD| ***************************************************************************
 MD| Step number                                                           20852
 MD| Time [fs]                                                      10426.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.363662            19.909705
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001553250E+04  -0.379998959549E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244739     -3794.4526543863 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141894     -3797.6492213854 -3.20E+00
     3 OT DIIS     0.15E+00    1.4     0.00055853     -3799.4064974681 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031503     -3799.7657591535 -3.59E-01
     5 OT DIIS     0.15E+00    1.4     0.00018249     -3799.9176799477 -1.52E-01
     6 OT DIIS     0.15E+00    1.4     0.00009533     -3799.9797519415 -6.21E-02
     7 OT DIIS     0.15E+00    1.4     0.00005269     -3799.9958600320 -1.61E-02
     8 OT DIIS     0.15E+00    1.4     0.00002761     -3800.0009513826 -5.09E-03
     9 OT DIIS     0.15E+00    1.4     0.00001435     -3800.0023780979 -1.43E-03
    10 OT DIIS     0.15E+00    1.4     0.00000910     -3800.0027041055 -3.26E-04
    11 OT DIIS     0.15E+00    1.4     0.00000486     -3800.0028616400 -1.58E-04
    12 OT DIIS     0.15E+00    1.4     0.00000306     -3800.0029013966 -3.98E-05
    13 OT DIIS     0.15E+00    1.4     0.00000186     -3800.0029174344 -1.60E-05
    14 OT DIIS     0.15E+00    1.4     0.00000126     -3800.0029225027 -5.07E-06
    15 OT DIIS     0.15E+00    1.4     0.00000092     -3800.0029246183 -2.12E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000605       -0.0000000605
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000611
  Total charge density g-space grids:          -0.0000000611

  Overlap energy of the core charge distribution:               0.00001053191502
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.46468993844701
  Hartree energy:                                            4107.28236706861844
  Exchange-correlation energy:                               -928.27590777527644

  Total energy:                                             -3800.00292461827303

  outer SCF iter =    1 RMS gradient =   0.92E-06 energy =      -3800.0029246183
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.002924618273028

 MD| ***************************************************************************
 MD| Step number                                                           20860
 MD| Time [fs]                                                      10430.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.643422            20.022848
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000292462E+04  -0.379998999941E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00235970     -3794.8016131347 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137025     -3797.7752234064 -2.97E+00
     3 OT DIIS     0.15E+00    1.4     0.00053801     -3799.4169277881 -1.64E+00
     4 OT DIIS     0.15E+00    1.4     0.00030307     -3799.7507364958 -3.34E-01
     5 OT DIIS     0.15E+00    1.4     0.00017467     -3799.8922658283 -1.42E-01
     6 OT DIIS     0.15E+00    1.4     0.00009073     -3799.9493530669 -5.71E-02
     7 OT DIIS     0.15E+00    1.4     0.00005023     -3799.9638793331 -1.45E-02
     8 OT DIIS     0.15E+00    1.4     0.00002648     -3799.9684702909 -4.59E-03
     9 OT DIIS     0.15E+00    1.4     0.00001379     -3799.9697799094 -1.31E-03
    10 OT DIIS     0.15E+00    1.4     0.00000872     -3799.9700823168 -3.02E-04
    11 OT DIIS     0.15E+00    1.4     0.00000466     -3799.9702272120 -1.45E-04
    12 OT DIIS     0.15E+00    1.4     0.00000293     -3799.9702640216 -3.68E-05
    13 OT DIIS     0.15E+00    1.4     0.00000183     -3799.9702782125 -1.42E-05
    14 OT DIIS     0.15E+00    1.4     0.00000122     -3799.9702832282 -5.02E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3799.9702851996 -1.97E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001011       -0.0000001011
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001017
  Total charge density g-space grids:          -0.0000001017

  Overlap energy of the core charge distribution:               0.00001350059864
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.16610096448585
  Hartree energy:                                            4106.82245033584331
  Exchange-correlation energy:                               -928.48476561854045

  Total energy:                                             -3799.97028519958985

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3799.9702851996
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.970285199589853

 MD| ***************************************************************************
 MD| Step number                                                           20868
 MD| Time [fs]                                                      10434.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.954923            20.191923
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379997028520E+04  -0.379998951857E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00237777     -3794.6935952449 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137847     -3797.7117178254 -3.02E+00
     3 OT DIIS     0.15E+00    1.4     0.00053912     -3799.3693617803 -1.66E+00
     4 OT DIIS     0.15E+00    1.4     0.00030484     -3799.7036310079 -3.34E-01
     5 OT DIIS     0.15E+00    1.4     0.00017693     -3799.8461399412 -1.43E-01
     6 OT DIIS     0.15E+00    1.4     0.00009179     -3799.9048340791 -5.87E-02
     7 OT DIIS     0.15E+00    1.4     0.00005057     -3799.9197302388 -1.49E-02
     8 OT DIIS     0.15E+00    1.4     0.00002656     -3799.9243857716 -4.66E-03
     9 OT DIIS     0.15E+00    1.4     0.00001367     -3799.9257043748 -1.32E-03
    10 OT DIIS     0.15E+00    1.4     0.00000867     -3799.9259964509 -2.92E-04
    11 OT DIIS     0.15E+00    1.4     0.00000470     -3799.9261365291 -1.40E-04
    12 OT DIIS     0.15E+00    1.4     0.00000272     -3799.9261770799 -4.06E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3799.9261890956 -1.20E-05
    14 OT DIIS     0.15E+00    1.4     0.00000121     -3799.9261935368 -4.44E-06
    15 OT DIIS     0.15E+00    1.4     0.00000087     -3799.9261956571 -2.12E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001212       -0.0000001212
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001218
  Total charge density g-space grids:          -0.0000001218

  Overlap energy of the core charge distribution:               0.00001371528852
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.48194240793600
  Hartree energy:                                            4106.61665459448159
  Exchange-correlation energy:                               -928.55072199287360

  Total energy:                                             -3799.92619565714494

  outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -3799.9261956571
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.926195657144945

 MD| ***************************************************************************
 MD| Step number                                                           20876
 MD| Time [fs]                                                      10438.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.530386            20.260055
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379992619566E+04  -0.379998822627E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00242769     -3794.4835659146 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141383     -3797.6349889387 -3.15E+00
     3 OT DIIS     0.15E+00    1.4     0.00055273     -3799.3886858124 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031331     -3799.7410081210 -3.52E-01
     5 OT DIIS     0.15E+00    1.4     0.00017942     -3799.8944252777 -1.53E-01
     6 OT DIIS     0.15E+00    1.4     0.00009364     -3799.9548745579 -6.04E-02
     7 OT DIIS     0.15E+00    1.4     0.00005210     -3799.9704136297 -1.55E-02
     8 OT DIIS     0.15E+00    1.4     0.00002754     -3799.9753824640 -4.97E-03
     9 OT DIIS     0.15E+00    1.4     0.00001433     -3799.9768105108 -1.43E-03
    10 OT DIIS     0.15E+00    1.4     0.00000906     -3799.9771379756 -3.27E-04
    11 OT DIIS     0.15E+00    1.4     0.00000480     -3799.9772955507 -1.58E-04
    12 OT DIIS     0.15E+00    1.4     0.00000311     -3799.9773325838 -3.70E-05
    13 OT DIIS     0.15E+00    1.4     0.00000183     -3799.9773493543 -1.68E-05
    14 OT DIIS     0.15E+00    1.4     0.00000119     -3799.9773542354 -4.88E-06
    15 OT DIIS     0.15E+00    1.4     0.00000087     -3799.9773560448 -1.81E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000011       -0.0000000011
  Core density on regular grids:             1779.9999999993       -0.0000000007
  Total charge density on r-space grids:       -0.0000000017
  Total charge density g-space grids:          -0.0000000017

  Overlap energy of the core charge distribution:               0.00001391484126
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.42648423858373
  Hartree energy:                                            4107.33064341144200
  Exchange-correlation energy:                               -928.26041322764627

  Total energy:                                             -3799.97735604475747

  outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -3799.9773560448
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.977356044757471

 MD| ***************************************************************************
 MD| Step number                                                           20884
 MD| Time [fs]                                                      10442.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.542834            20.317648
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379997735604E+04  -0.379998803556E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00246566     -3794.3428666107 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143493     -3797.5927777989 -3.25E+00
     3 OT DIIS     0.15E+00    1.4     0.00056305     -3799.3971964850 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00031810     -3799.7627322474 -3.66E-01
     5 OT DIIS     0.15E+00    1.4     0.00018446     -3799.9178224512 -1.55E-01
     6 OT DIIS     0.15E+00    1.4     0.00009595     -3799.9814571716 -6.36E-02
     7 OT DIIS     0.15E+00    1.4     0.00005291     -3799.9977822247 -1.63E-02
     8 OT DIIS     0.15E+00    1.4     0.00002768     -3800.0029167892 -5.13E-03
     9 OT DIIS     0.15E+00    1.4     0.00001440     -3800.0043537730 -1.44E-03
    10 OT DIIS     0.15E+00    1.4     0.00000922     -3800.0046801287 -3.26E-04
    11 OT DIIS     0.15E+00    1.4     0.00000499     -3800.0048424379 -1.62E-04
    12 OT DIIS     0.15E+00    1.4     0.00000310     -3800.0048861572 -4.37E-05
    13 OT DIIS     0.15E+00    1.4     0.00000195     -3800.0049025265 -1.64E-05
    14 OT DIIS     0.15E+00    1.4     0.00000136     -3800.0049082606 -5.73E-06
    15 OT DIIS     0.15E+00    1.4     0.00000103     -3800.0049108306 -2.57E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1779.9999999545        0.0000000455
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000449
  Total charge density g-space grids:           0.0000000449

  Overlap energy of the core charge distribution:               0.00001202251337
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.13974498945754
  Hartree energy:                                            4106.80106758539478
  Exchange-correlation energy:                               -928.47165104594183

  Total energy:                                             -3800.00491083055385

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0049108306

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000071     -3800.0049128848 -2.05E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1779.9999999545        0.0000000455
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000449
  Total charge density g-space grids:           0.0000000449

  Overlap energy of the core charge distribution:               0.00001202251337
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.14060650380679
  Hartree energy:                                            4106.80036545094663
  Exchange-correlation energy:                               -928.47181248010600

  Total energy:                                             -3800.00491288481726

  outer SCF iter =    2 RMS gradient =   0.71E-06 energy =      -3800.0049128848
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.004912884817259

 MD| ***************************************************************************
 MD| Step number                                                           20892
 MD| Time [fs]                                                      10446.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.725486            20.400845
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000491288E+04  -0.379998829521E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243260     -3794.5242691027 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141166     -3797.6835381503 -3.16E+00
     3 OT DIIS     0.15E+00    1.4     0.00055723     -3799.4242976650 -1.74E+00
     4 OT DIIS     0.15E+00    1.4     0.00031379     -3799.7826864567 -3.58E-01
     5 OT DIIS     0.15E+00    1.4     0.00018240     -3799.9326749449 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009512     -3799.9945717333 -6.19E-02
     7 OT DIIS     0.15E+00    1.4     0.00005217     -3800.0106112741 -1.60E-02
     8 OT DIIS     0.15E+00    1.4     0.00002734     -3800.0155810501 -4.97E-03
     9 OT DIIS     0.15E+00    1.4     0.00001423     -3800.0169785538 -1.40E-03
    10 OT DIIS     0.15E+00    1.4     0.00000909     -3800.0172967845 -3.18E-04
    11 OT DIIS     0.15E+00    1.4     0.00000493     -3800.0174534665 -1.57E-04
    12 OT DIIS     0.15E+00    1.4     0.00000289     -3800.0174981485 -4.47E-05
    13 OT DIIS     0.15E+00    1.4     0.00000185     -3800.0175119043 -1.38E-05
    14 OT DIIS     0.15E+00    1.4     0.00000127     -3800.0175169666 -5.06E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0175192078 -2.24E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999058        0.0000000942
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000936
  Total charge density g-space grids:           0.0000000936

  Overlap energy of the core charge distribution:               0.00001114913431
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.14137355219191
  Hartree energy:                                            4106.78007960410832
  Exchange-correlation energy:                               -928.46489913121297

  Total energy:                                             -3800.01751920775723

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0175192078
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.017519207757232

 MD| ***************************************************************************
 MD| Step number                                                           20900
 MD| Time [fs]                                                      10450.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.641249            20.445234
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001751921E+04  -0.379998869554E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00235780     -3794.8559747782 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136681     -3797.8228255612 -2.97E+00
     3 OT DIIS     0.15E+00    1.4     0.00053671     -3799.4529867040 -1.63E+00
     4 OT DIIS     0.15E+00    1.4     0.00030166     -3799.7849072449 -3.32E-01
     5 OT DIIS     0.15E+00    1.4     0.00017432     -3799.9243195135 -1.39E-01
     6 OT DIIS     0.15E+00    1.4     0.00009126     -3799.9808598663 -5.65E-02
     7 OT DIIS     0.15E+00    1.4     0.00005061     -3799.9956032479 -1.47E-02
     8 OT DIIS     0.15E+00    1.4     0.00002657     -3800.0003067995 -4.70E-03
     9 OT DIIS     0.15E+00    1.4     0.00001376     -3800.0016339564 -1.33E-03
    10 OT DIIS     0.15E+00    1.4     0.00000875     -3800.0019323627 -2.98E-04
    11 OT DIIS     0.15E+00    1.4     0.00000470     -3800.0020777865 -1.45E-04
    12 OT DIIS     0.15E+00    1.4     0.00000287     -3800.0021161630 -3.84E-05
    13 OT DIIS     0.15E+00    1.4     0.00000180     -3800.0021296902 -1.35E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0021344065 -4.72E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0021362685 -1.86E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999502        0.0000000498
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000492
  Total charge density g-space grids:           0.0000000492

  Overlap energy of the core charge distribution:               0.00001527749138
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.87277807258579
  Hartree energy:                                            4107.71519789706144
  Exchange-correlation energy:                               -928.11604313368969

  Total energy:                                             -3800.00213626852883

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0021362685
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.002136268528830

 MD| ***************************************************************************
 MD| Step number                                                           20908
 MD| Time [fs]                                                      10454.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.157966            20.491071
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000213627E+04  -0.379998886148E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236682     -3794.8042066250 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136976     -3797.7916003863 -2.99E+00
     3 OT DIIS     0.15E+00    1.4     0.00053730     -3799.4252756610 -1.63E+00
     4 OT DIIS     0.15E+00    1.4     0.00030301     -3799.7562967672 -3.31E-01
     5 OT DIIS     0.15E+00    1.4     0.00017573     -3799.8965950810 -1.40E-01
     6 OT DIIS     0.15E+00    1.4     0.00009111     -3799.9544466101 -5.79E-02
     7 OT DIIS     0.15E+00    1.4     0.00005029     -3799.9691470948 -1.47E-02
     8 OT DIIS     0.15E+00    1.4     0.00002643     -3799.9737661917 -4.62E-03
     9 OT DIIS     0.15E+00    1.4     0.00001368     -3799.9750712572 -1.31E-03
    10 OT DIIS     0.15E+00    1.4     0.00000858     -3799.9753688309 -2.98E-04
    11 OT DIIS     0.15E+00    1.4     0.00000455     -3799.9755078335 -1.39E-04
    12 OT DIIS     0.15E+00    1.4     0.00000290     -3799.9755413582 -3.35E-05
    13 OT DIIS     0.15E+00    1.4     0.00000167     -3799.9755559463 -1.46E-05
    14 OT DIIS     0.15E+00    1.4     0.00000112     -3799.9755598404 -3.89E-06
    15 OT DIIS     0.15E+00    1.4     0.00000080     -3799.9755614375 -1.60E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998965        0.0000001035
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001029
  Total charge density g-space grids:           0.0000001029

  Overlap energy of the core charge distribution:               0.00001268937986
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.97729554290481
  Hartree energy:                                            4106.22310243274478
  Exchange-correlation energy:                               -928.70188772058259

  Total energy:                                             -3799.97556143753172

  outer SCF iter =    1 RMS gradient =   0.80E-06 energy =      -3799.9755614375
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.975561437531724

 MD| ***************************************************************************
 MD| Step number                                                           20916
 MD| Time [fs]                                                      10458.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     27.214509            20.566615
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379997556144E+04  -0.379998871204E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243347     -3794.5013659819 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141323     -3797.6649836500 -3.16E+00
     3 OT DIIS     0.15E+00    1.4     0.00055179     -3799.4096423586 -1.74E+00
     4 OT DIIS     0.15E+00    1.4     0.00031282     -3799.7591637497 -3.50E-01
     5 OT DIIS     0.15E+00    1.4     0.00018273     -3799.9087739857 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009536     -3799.9713299172 -6.26E-02
     7 OT DIIS     0.15E+00    1.4     0.00005248     -3799.9875256113 -1.62E-02
     8 OT DIIS     0.15E+00    1.4     0.00002763     -3799.9925441916 -5.02E-03
     9 OT DIIS     0.15E+00    1.4     0.00001442     -3799.9939689795 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000914     -3799.9942986347 -3.30E-04
    11 OT DIIS     0.15E+00    1.4     0.00000500     -3799.9944562398 -1.58E-04
    12 OT DIIS     0.15E+00    1.4     0.00000286     -3799.9945033956 -4.72E-05
    13 OT DIIS     0.15E+00    1.4     0.00000188     -3799.9945164779 -1.31E-05
    14 OT DIIS     0.15E+00    1.4     0.00000128     -3799.9945219182 -5.44E-06
    15 OT DIIS     0.15E+00    1.4     0.00000095     -3799.9945242707 -2.35E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998178        0.0000001822
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001816
  Total charge density g-space grids:           0.0000001816

  Overlap energy of the core charge distribution:               0.00001111947467
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.31076989180201
  Hartree energy:                                            4107.39545280296807
  Exchange-correlation energy:                               -928.22667370298268

  Total energy:                                             -3799.99452427071583

  outer SCF iter =    1 RMS gradient =   0.95E-06 energy =      -3799.9945242707
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.994524270715829

 MD| ***************************************************************************
 MD| Step number                                                           20924
 MD| Time [fs]                                                      10462.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.868081            20.600651
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999452427E+04  -0.379998877196E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244871     -3794.4177418042 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142502     -3797.6234724676 -3.21E+00
     3 OT DIIS     0.15E+00    1.4     0.00055694     -3799.4030379006 -1.78E+00
     4 OT DIIS     0.15E+00    1.4     0.00031363     -3799.7599176199 -3.57E-01
     5 OT DIIS     0.15E+00    1.4     0.00018398     -3799.9080964003 -1.48E-01
     6 OT DIIS     0.15E+00    1.4     0.00009631     -3799.9710755420 -6.30E-02
     7 OT DIIS     0.15E+00    1.4     0.00005307     -3799.9876091457 -1.65E-02
     8 OT DIIS     0.15E+00    1.4     0.00002777     -3799.9927995259 -5.19E-03
     9 OT DIIS     0.15E+00    1.4     0.00001448     -3799.9942461876 -1.45E-03
    10 OT DIIS     0.15E+00    1.4     0.00000914     -3799.9945800768 -3.34E-04
    11 OT DIIS     0.15E+00    1.4     0.00000489     -3799.9947388185 -1.59E-04
    12 OT DIIS     0.15E+00    1.4     0.00000299     -3799.9947799179 -4.11E-05
    13 OT DIIS     0.15E+00    1.4     0.00000179     -3799.9947948715 -1.50E-05
    14 OT DIIS     0.15E+00    1.4     0.00000118     -3799.9947993537 -4.48E-06
    15 OT DIIS     0.15E+00    1.4     0.00000085     -3799.9948010956 -1.74E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999428        0.0000000572
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000566
  Total charge density g-space grids:           0.0000000566

  Overlap energy of the core charge distribution:               0.00001405978829
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.24424039760515
  Hartree energy:                                            4107.44714502295665
  Exchange-correlation energy:                               -928.21211619400799

  Total energy:                                             -3799.99480109563638

  outer SCF iter =    1 RMS gradient =   0.85E-06 energy =      -3799.9948010956
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.994801095636376

 MD| ***************************************************************************
 MD| Step number                                                           20932
 MD| Time [fs]                                                      10466.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.824450            20.631353
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999480110E+04  -0.379998882938E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241159     -3794.6373729904 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139444     -3797.7374563577 -3.10E+00
     3 OT DIIS     0.15E+00    1.4     0.00054984     -3799.4287077821 -1.69E+00
     4 OT DIIS     0.15E+00    1.4     0.00030789     -3799.7766699530 -3.48E-01
     5 OT DIIS     0.15E+00    1.4     0.00017865     -3799.9207820824 -1.44E-01
     6 OT DIIS     0.15E+00    1.4     0.00009266     -3799.9801803799 -5.94E-02
     7 OT DIIS     0.15E+00    1.4     0.00005085     -3799.9953850928 -1.52E-02
     8 OT DIIS     0.15E+00    1.4     0.00002663     -3800.0000952090 -4.71E-03
     9 OT DIIS     0.15E+00    1.4     0.00001386     -3800.0014154504 -1.32E-03
    10 OT DIIS     0.15E+00    1.4     0.00000875     -3800.0017199661 -3.05E-04
    11 OT DIIS     0.15E+00    1.4     0.00000471     -3800.0018650026 -1.45E-04
    12 OT DIIS     0.15E+00    1.4     0.00000296     -3800.0019025234 -3.75E-05
    13 OT DIIS     0.15E+00    1.4     0.00000179     -3800.0019176030 -1.51E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0019223171 -4.71E-06
    15 OT DIIS     0.15E+00    1.4     0.00000089     -3800.0019242186 -1.90E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000521       -0.0000000521
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000527
  Total charge density g-space grids:          -0.0000000527

  Overlap energy of the core charge distribution:               0.00001512141411
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.55066286373858
  Hartree energy:                                            4105.78031503317652
  Exchange-correlation energy:                               -928.85883285492525

  Total energy:                                             -3800.00192421857491

  outer SCF iter =    1 RMS gradient =   0.89E-06 energy =      -3800.0019242186
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.001924218574914

 MD| ***************************************************************************
 MD| Step number                                                           20940
 MD| Time [fs]                                                      10470.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.333796            20.664118
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000192422E+04  -0.379998894526E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00242405     -3794.6113138806 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139732     -3797.7401300838 -3.13E+00
     3 OT DIIS     0.15E+00    1.4     0.00055100     -3799.4319072922 -1.69E+00
     4 OT DIIS     0.15E+00    1.5     0.00030739     -3799.7808395708 -3.49E-01
     5 OT DIIS     0.15E+00    1.4     0.00017956     -3799.9229794306 -1.42E-01
     6 OT DIIS     0.15E+00    1.4     0.00009358     -3799.9826108576 -5.96E-02
     7 OT DIIS     0.15E+00    1.4     0.00005142     -3799.9980836920 -1.55E-02
     8 OT DIIS     0.15E+00    1.4     0.00002688     -3800.0029007632 -4.82E-03
     9 OT DIIS     0.15E+00    1.4     0.00001388     -3800.0042442858 -1.34E-03
    10 OT DIIS     0.15E+00    1.4     0.00000881     -3800.0045451818 -3.01E-04
    11 OT DIIS     0.15E+00    1.4     0.00000485     -3800.0046893619 -1.44E-04
    12 OT DIIS     0.15E+00    1.4     0.00000273     -3800.0047339959 -4.46E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3800.0047462335 -1.22E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0047507662 -4.53E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0047528595 -2.09E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001801       -0.0000001801
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001807
  Total charge density g-space grids:          -0.0000001807

  Overlap energy of the core charge distribution:               0.00001322534835
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.76217068769711
  Hartree energy:                                            4107.78215515039665
  Exchange-correlation energy:                               -928.07500754099999

  Total energy:                                             -3800.00475285953644

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0047528595
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.004752859536438

 MD| ***************************************************************************
 MD| Step number                                                           20948
 MD| Time [fs]                                                      10474.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.574293            20.688169
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000475286E+04  -0.379998907590E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241235     -3794.6098251204 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139843     -3797.7140820313 -3.10E+00
     3 OT DIIS     0.15E+00    1.4     0.00055326     -3799.4217344716 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00030865     -3799.7754240548 -3.54E-01
     5 OT DIIS     0.15E+00    1.4     0.00017690     -3799.9222507399 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009302     -3799.9802878558 -5.80E-02
     7 OT DIIS     0.15E+00    1.4     0.00005163     -3799.9956533794 -1.54E-02
     8 OT DIIS     0.15E+00    1.4     0.00002686     -3800.0005632879 -4.91E-03
     9 OT DIIS     0.15E+00    1.4     0.00001393     -3800.0019105434 -1.35E-03
    10 OT DIIS     0.15E+00    1.4     0.00000870     -3800.0022222710 -3.12E-04
    11 OT DIIS     0.15E+00    1.4     0.00000468     -3800.0023659512 -1.44E-04
    12 OT DIIS     0.15E+00    1.4     0.00000321     -3800.0023992091 -3.33E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3800.0024195131 -2.03E-05
    14 OT DIIS     0.15E+00    1.4     0.00000118     -3800.0024243741 -4.86E-06
    15 OT DIIS     0.15E+00    1.4     0.00000089     -3800.0024263925 -2.02E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000832       -0.0000000832
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000838
  Total charge density g-space grids:          -0.0000000838

  Overlap energy of the core charge distribution:               0.00001162430512
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.50122216163027
  Hartree energy:                                            4106.53560790569827
  Exchange-correlation energy:                               -928.56518370218942

  Total energy:                                             -3800.00242639253429

  outer SCF iter =    1 RMS gradient =   0.89E-06 energy =      -3800.0024263925
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.002426392534289

 MD| ***************************************************************************
 MD| Step number                                                           20956
 MD| Time [fs]                                                      10478.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.816219            20.712418
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000242639E+04  -0.379998917940E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00234877     -3794.9201392361 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00135915     -3797.8623521395 -2.94E+00
     3 OT DIIS     0.15E+00    1.4     0.00053514     -3799.4701177642 -1.61E+00
     4 OT DIIS     0.15E+00    1.4     0.00029992     -3799.8002739756 -3.30E-01
     5 OT DIIS     0.15E+00    1.4     0.00017408     -3799.9376532672 -1.37E-01
     6 OT DIIS     0.15E+00    1.4     0.00009100     -3799.9939925343 -5.63E-02
     7 OT DIIS     0.15E+00    1.4     0.00004995     -3800.0086811435 -1.47E-02
     8 OT DIIS     0.15E+00    1.4     0.00002609     -3800.0132244903 -4.54E-03
     9 OT DIIS     0.15E+00    1.4     0.00001350     -3800.0144873837 -1.26E-03
    10 OT DIIS     0.15E+00    1.4     0.00000857     -3800.0147717449 -2.84E-04
    11 OT DIIS     0.15E+00    1.4     0.00000464     -3800.0149092240 -1.37E-04
    12 OT DIIS     0.15E+00    1.4     0.00000254     -3800.0149498905 -4.07E-05
    13 OT DIIS     0.15E+00    1.4     0.00000161     -3800.0149600781 -1.02E-05
    14 OT DIIS     0.15E+00    1.4     0.00000106     -3800.0149637778 -3.70E-06
    15 OT DIIS     0.15E+00    1.4     0.00000075     -3800.0149652487 -1.47E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000900       -0.0000000900
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000906
  Total charge density g-space grids:          -0.0000000906

  Overlap energy of the core charge distribution:               0.00001240153299
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.02300326399109
  Hartree energy:                                            4106.14188513264526
  Exchange-correlation energy:                               -928.70578166487451

  Total energy:                                             -3800.01496524868298

  outer SCF iter =    1 RMS gradient =   0.75E-06 energy =      -3800.0149652487
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.014965248682984

 MD| ***************************************************************************
 MD| Step number                                                           20964
 MD| Time [fs]                                                      10482.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.784725            20.734843
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001496525E+04  -0.379998936761E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00233570     -3794.9377852952 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00135640     -3797.8523079584 -2.91E+00
     3 OT DIIS     0.15E+00    1.4     0.00052873     -3799.4602935570 -1.61E+00
     4 OT DIIS     0.15E+00    1.4     0.00029651     -3799.7819069512 -3.22E-01
     5 OT DIIS     0.15E+00    1.4     0.00017313     -3799.9148132317 -1.33E-01
     6 OT DIIS     0.15E+00    1.4     0.00009019     -3799.9705702972 -5.58E-02
     7 OT DIIS     0.15E+00    1.4     0.00004955     -3799.9850035445 -1.44E-02
     8 OT DIIS     0.15E+00    1.4     0.00002600     -3799.9895035579 -4.50E-03
     9 OT DIIS     0.15E+00    1.4     0.00001352     -3799.9907720667 -1.27E-03
    10 OT DIIS     0.15E+00    1.4     0.00000861     -3799.9910605859 -2.89E-04
    11 OT DIIS     0.15E+00    1.4     0.00000466     -3799.9912014871 -1.41E-04
    12 OT DIIS     0.15E+00    1.4     0.00000280     -3799.9912403682 -3.89E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3799.9912534997 -1.31E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3799.9912579445 -4.44E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3799.9912599359 -1.99E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999593        0.0000000407
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000401
  Total charge density g-space grids:           0.0000000401

  Overlap energy of the core charge distribution:               0.00001495705666
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.90511473534389
  Hartree energy:                                            4107.68846683909396
  Exchange-correlation energy:                               -928.11077208539496

  Total energy:                                             -3799.99125993587859

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3799.9912599359
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.991259935878588

 MD| ***************************************************************************
 MD| Step number                                                           20972
 MD| Time [fs]                                                      10486.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.511871            20.753995
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999125994E+04  -0.379998938066E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241665     -3794.5669396319 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140452     -3797.6861162708 -3.12E+00
     3 OT DIIS     0.15E+00    1.4     0.00055201     -3799.4124495147 -1.73E+00
     4 OT DIIS     0.15E+00    1.4     0.00030860     -3799.7631290449 -3.51E-01
     5 OT DIIS     0.15E+00    1.4     0.00017791     -3799.9083451575 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009291     -3799.9669051099 -5.86E-02
     7 OT DIIS     0.15E+00    1.4     0.00005095     -3799.9822490973 -1.53E-02
     8 OT DIIS     0.15E+00    1.4     0.00002651     -3799.9869943943 -4.75E-03
     9 OT DIIS     0.15E+00    1.4     0.00001387     -3799.9882995039 -1.31E-03
    10 OT DIIS     0.15E+00    1.4     0.00000856     -3799.9886145915 -3.15E-04
    11 OT DIIS     0.15E+00    1.4     0.00000460     -3799.9887523580 -1.38E-04
    12 OT DIIS     0.15E+00    1.4     0.00000303     -3799.9887860323 -3.37E-05
    13 OT DIIS     0.15E+00    1.4     0.00000157     -3799.9888037391 -1.77E-05
    14 OT DIIS     0.15E+00    1.4     0.00000104     -3799.9888074333 -3.69E-06
    15 OT DIIS     0.15E+00    1.4     0.00000075     -3799.9888089191 -1.49E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999751        0.0000000249
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000243
  Total charge density g-space grids:           0.0000000243

  Overlap energy of the core charge distribution:               0.00001157291937
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.48940166908233
  Hartree energy:                                            4105.84345750331158
  Exchange-correlation energy:                               -928.84759528244649

  Total energy:                                             -3799.98880891911085

  outer SCF iter =    1 RMS gradient =   0.75E-06 energy =      -3799.9888089191
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.988808919110852

 MD| ***************************************************************************
 MD| Step number                                                           20980
 MD| Time [fs]                                                      10490.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.264568            20.770404
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379998880892E+04  -0.379998937693E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00249876     -3794.2577563350 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00144076     -3797.5831084230 -3.33E+00
     3 OT DIIS     0.15E+00    1.4     0.00056873     -3799.3814061621 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00031776     -3799.7525531085 -3.71E-01
     5 OT DIIS     0.15E+00    1.4     0.00018804     -3799.9020814995 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009815     -3799.9672233105 -6.51E-02
     7 OT DIIS     0.15E+00    1.4     0.00005368     -3799.9842872984 -1.71E-02
     8 OT DIIS     0.15E+00    1.4     0.00002806     -3799.9895423116 -5.26E-03
     9 OT DIIS     0.15E+00    1.4     0.00001456     -3799.9910048737 -1.46E-03
    10 OT DIIS     0.15E+00    1.4     0.00000924     -3799.9913394435 -3.35E-04
    11 OT DIIS     0.15E+00    1.4     0.00000514     -3799.9914982834 -1.59E-04
    12 OT DIIS     0.15E+00    1.4     0.00000278     -3799.9915504271 -5.21E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3799.9915637197 -1.33E-05
    14 OT DIIS     0.15E+00    1.4     0.00000122     -3799.9915682448 -4.53E-06
    15 OT DIIS     0.15E+00    1.4     0.00000085     -3799.9915706233 -2.38E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000397       -0.0000000397
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000403
  Total charge density g-space grids:          -0.0000000403

  Overlap energy of the core charge distribution:               0.00001037876460
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.46656648259523
  Hartree energy:                                            4107.30486342305994
  Exchange-correlation energy:                               -928.28892652572267

  Total energy:                                             -3799.99157062328140

  outer SCF iter =    1 RMS gradient =   0.85E-06 energy =      -3799.9915706233
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.991570623281405

 MD| ***************************************************************************
 MD| Step number                                                           20988
 MD| Time [fs]                                                      10494.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.728743            20.788779
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999157062E+04  -0.379998939055E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245483     -3794.4236901350 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142140     -3797.6372011427 -3.21E+00
     3 OT DIIS     0.15E+00    1.4     0.00056282     -3799.3989742822 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031279     -3799.7654766106 -3.67E-01
     5 OT DIIS     0.15E+00    1.4     0.00018132     -3799.9138737289 -1.48E-01
     6 OT DIIS     0.15E+00    1.4     0.00009534     -3799.9745931554 -6.07E-02
     7 OT DIIS     0.15E+00    1.4     0.00005225     -3799.9907667096 -1.62E-02
     8 OT DIIS     0.15E+00    1.4     0.00002722     -3799.9957631233 -5.00E-03
     9 OT DIIS     0.15E+00    1.4     0.00001412     -3799.9971402792 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000887     -3799.9974562937 -3.16E-04
    11 OT DIIS     0.15E+00    1.4     0.00000474     -3799.9976049870 -1.49E-04
    12 OT DIIS     0.15E+00    1.4     0.00000307     -3799.9976410285 -3.60E-05
    13 OT DIIS     0.15E+00    1.4     0.00000179     -3799.9976578595 -1.68E-05
    14 OT DIIS     0.15E+00    1.4     0.00000119     -3799.9976625200 -4.66E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3799.9976643663 -1.85E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001432       -0.0000001432
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001438
  Total charge density g-space grids:          -0.0000001438

  Overlap energy of the core charge distribution:               0.00001380982671
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.87597930838592
  Hartree energy:                                            4107.00681128693759
  Exchange-correlation energy:                               -928.40638438948145

  Total energy:                                             -3799.99766436630807

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3799.9976643663
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.997664366308072

 MD| ***************************************************************************
 MD| Step number                                                           20996
 MD| Time [fs]                                                      10498.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.495231            20.804794
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999766437E+04  -0.379998943951E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236940     -3794.8419636319 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137084     -3797.8345477900 -2.99E+00
     3 OT DIIS     0.15E+00    1.4     0.00054210     -3799.4704517101 -1.64E+00
     4 OT DIIS     0.15E+00    1.4     0.00030009     -3799.8094581062 -3.39E-01
     5 OT DIIS     0.15E+00    1.4     0.00017216     -3799.9469845910 -1.38E-01
     6 OT DIIS     0.15E+00    1.4     0.00009048     -3800.0014476676 -5.45E-02
     7 OT DIIS     0.15E+00    1.4     0.00004993     -3800.0159299552 -1.45E-02
     8 OT DIIS     0.15E+00    1.4     0.00002616     -3800.0204681097 -4.54E-03
     9 OT DIIS     0.15E+00    1.4     0.00001367     -3800.0217362201 -1.27E-03
    10 OT DIIS     0.15E+00    1.4     0.00000863     -3800.0220327111 -2.96E-04
    11 OT DIIS     0.15E+00    1.4     0.00000470     -3800.0221747400 -1.42E-04
    12 OT DIIS     0.15E+00    1.4     0.00000308     -3800.0222116418 -3.69E-05
    13 OT DIIS     0.15E+00    1.4     0.00000198     -3800.0222280894 -1.64E-05
    14 OT DIIS     0.15E+00    1.4     0.00000133     -3800.0222347384 -6.65E-06
    15 OT DIIS     0.15E+00    1.4     0.00000101     -3800.0222373057 -2.57E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000875       -0.0000000875
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000881
  Total charge density g-space grids:          -0.0000000881

  Overlap energy of the core charge distribution:               0.00001336027784
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.68015953791655
  Hartree energy:                                            4106.40087321185456
  Exchange-correlation energy:                               -928.62919903375371

  Total energy:                                             -3800.02223730568357

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0222373057

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000071     -3800.0222393406 -2.03E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000875       -0.0000000875
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000881
  Total charge density g-space grids:          -0.0000000881

  Overlap energy of the core charge distribution:               0.00001336027784
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.68014440632305
  Hartree energy:                                            4106.40088328319962
  Exchange-correlation energy:                               -928.62919600841121

  Total energy:                                             -3800.02223934058975

  outer SCF iter =    2 RMS gradient =   0.71E-06 energy =      -3800.0222393406
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.022239340589749

 MD| ***************************************************************************
 MD| Step number                                                           21004
 MD| Time [fs]                                                      10502.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.186752            20.829550
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002223934E+04  -0.379998962482E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00235247     -3794.9179291656 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136007     -3797.8685302463 -2.95E+00
     3 OT DIIS     0.15E+00    1.4     0.00053258     -3799.4771526406 -1.61E+00
     4 OT DIIS     0.15E+00    1.4     0.00029791     -3799.8031670175 -3.26E-01
     5 OT DIIS     0.15E+00    1.4     0.00017282     -3799.9382760749 -1.35E-01
     6 OT DIIS     0.15E+00    1.4     0.00008998     -3799.9938944586 -5.56E-02
     7 OT DIIS     0.15E+00    1.4     0.00004965     -3800.0081995045 -1.43E-02
     8 OT DIIS     0.15E+00    1.4     0.00002627     -3800.0126829024 -4.48E-03
     9 OT DIIS     0.15E+00    1.4     0.00001375     -3800.0139722015 -1.29E-03
    10 OT DIIS     0.15E+00    1.4     0.00000871     -3800.0142739650 -3.02E-04
    11 OT DIIS     0.15E+00    1.5     0.00000476     -3800.0144180097 -1.44E-04
    12 OT DIIS     0.15E+00    1.4     0.00000283     -3800.0144594658 -4.15E-05
    13 OT DIIS     0.15E+00    1.4     0.00000183     -3800.0144725365 -1.31E-05
    14 OT DIIS     0.15E+00    1.4     0.00000125     -3800.0144775826 -5.05E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0144798261 -2.24E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999836        0.0000000164
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000158
  Total charge density g-space grids:           0.0000000158

  Overlap energy of the core charge distribution:               0.00001244142437
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.41390756238070
  Hartree energy:                                            4107.32289112121816
  Exchange-correlation energy:                               -928.27720656913311

  Total energy:                                             -3800.01447982608897

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0144798261
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.014479826088973

 MD| ***************************************************************************
 MD| Step number                                                           21012
 MD| Time [fs]                                                      10506.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.318493            20.843004
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001447983E+04  -0.379998975917E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240956     -3794.6327359624 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139943     -3797.7331629978 -3.10E+00
     3 OT DIIS     0.15E+00    1.4     0.00054776     -3799.4455316028 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00030725     -3799.7906871661 -3.45E-01
     5 OT DIIS     0.15E+00    1.4     0.00017655     -3799.9361131697 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009217     -3799.9941188698 -5.80E-02
     7 OT DIIS     0.15E+00    1.4     0.00005067     -3800.0092425261 -1.51E-02
     8 OT DIIS     0.15E+00    1.4     0.00002646     -3800.0139340997 -4.69E-03
     9 OT DIIS     0.15E+00    1.4     0.00001387     -3800.0152399230 -1.31E-03
    10 OT DIIS     0.15E+00    1.4     0.00000862     -3800.0155548078 -3.15E-04
    11 OT DIIS     0.15E+00    1.4     0.00000465     -3800.0156953123 -1.41E-04
    12 OT DIIS     0.15E+00    1.4     0.00000307     -3800.0157297479 -3.44E-05
    13 OT DIIS     0.15E+00    1.4     0.00000158     -3800.0157480816 -1.83E-05
    14 OT DIIS     0.15E+00    1.4     0.00000105     -3800.0157518849 -3.80E-06
    15 OT DIIS     0.15E+00    1.4     0.00000076     -3800.0157534018 -1.52E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999889        0.0000000111
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000105
  Total charge density g-space grids:           0.0000000105

  Overlap energy of the core charge distribution:               0.00001222988899
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.67873969698439
  Hartree energy:                                            4106.41596677730195
  Exchange-correlation energy:                               -928.63638772395302

  Total energy:                                             -3800.01575340175441

  outer SCF iter =    1 RMS gradient =   0.76E-06 energy =      -3800.0157534018
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.015753401754409

 MD| ***************************************************************************
 MD| Step number                                                           21020
 MD| Time [fs]                                                      10510.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.494500            20.856742
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001575340E+04  -0.379998989386E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00246938     -3794.4131952925 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142565     -3797.6625471808 -3.25E+00
     3 OT DIIS     0.15E+00    1.4     0.00056246     -3799.4257007006 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031560     -3799.7883086752 -3.63E-01
     5 OT DIIS     0.15E+00    1.4     0.00018873     -3799.9349858451 -1.47E-01
     6 OT DIIS     0.15E+00    1.5     0.00009784     -3800.0013359508 -6.64E-02
     7 OT DIIS     0.15E+00    1.4     0.00005323     -3800.0184255598 -1.71E-02
     8 OT DIIS     0.15E+00    1.4     0.00002787     -3800.0236022097 -5.18E-03
     9 OT DIIS     0.15E+00    1.4     0.00001460     -3800.0250458492 -1.44E-03
    10 OT DIIS     0.15E+00    1.4     0.00000930     -3800.0253841863 -3.38E-04
    11 OT DIIS     0.15E+00    1.4     0.00000511     -3800.0255477456 -1.64E-04
    12 OT DIIS     0.15E+00    1.4     0.00000281     -3800.0255987715 -5.10E-05
    13 OT DIIS     0.15E+00    1.4     0.00000177     -3800.0256122787 -1.35E-05
    14 OT DIIS     0.15E+00    1.4     0.00000125     -3800.0256169060 -4.63E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0256193334 -2.43E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999734        0.0000000266
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000260
  Total charge density g-space grids:           0.0000000260

  Overlap energy of the core charge distribution:               0.00001336827457
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.49415261242575
  Hartree energy:                                            4106.53574961278173
  Exchange-correlation energy:                               -928.58145054494378

  Total energy:                                             -3800.02561933343941

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0256193334
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.025619333439408

 MD| ***************************************************************************
 MD| Step number                                                           21028
 MD| Time [fs]                                                      10514.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.497217            20.869879
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002561933E+04  -0.379999007160E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240657     -3794.6990316928 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138957     -3797.7853233265 -3.09E+00
     3 OT DIIS     0.15E+00    1.4     0.00054789     -3799.4614653211 -1.68E+00
     4 OT DIIS     0.15E+00    1.4     0.00030487     -3799.8067490200 -3.45E-01
     5 OT DIIS     0.15E+00    1.4     0.00018160     -3799.9438286524 -1.37E-01
     6 OT DIIS     0.15E+00    1.4     0.00009562     -3800.0047447768 -6.09E-02
     7 OT DIIS     0.15E+00    1.4     0.00005231     -3800.0210931871 -1.63E-02
     8 OT DIIS     0.15E+00    1.4     0.00002736     -3800.0261150158 -5.02E-03
     9 OT DIIS     0.15E+00    1.4     0.00001427     -3800.0275059605 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000904     -3800.0278292450 -3.23E-04
    11 OT DIIS     0.15E+00    1.4     0.00000504     -3800.0279815142 -1.52E-04
    12 OT DIIS     0.15E+00    1.4     0.00000278     -3800.0280315159 -5.00E-05
    13 OT DIIS     0.15E+00    1.4     0.00000179     -3800.0280445224 -1.30E-05
    14 OT DIIS     0.15E+00    1.4     0.00000125     -3800.0280493352 -4.81E-06
    15 OT DIIS     0.15E+00    1.4     0.00000089     -3800.0280517495 -2.41E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999170        0.0000000830
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000824
  Total charge density g-space grids:           0.0000000824

  Overlap energy of the core charge distribution:               0.00001508521653
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.18666097671348
  Hartree energy:                                            4106.74833216332627
  Exchange-correlation energy:                               -928.48897559277293

  Total energy:                                             -3800.02805174949617

  outer SCF iter =    1 RMS gradient =   0.89E-06 energy =      -3800.0280517495
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.028051749496171

 MD| ***************************************************************************
 MD| Step number                                                           21036
 MD| Time [fs]                                                      10518.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.247704            20.881256
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002805175E+04  -0.379999025332E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00232838     -3795.0410238627 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00134625     -3797.9299203549 -2.89E+00
     3 OT DIIS     0.15E+00    1.4     0.00053168     -3799.5073012857 -1.58E+00
     4 OT DIIS     0.15E+00    1.4     0.00029509     -3799.8332746734 -3.26E-01
     5 OT DIIS     0.15E+00    1.4     0.00016878     -3799.9669670581 -1.34E-01
     6 OT DIIS     0.15E+00    1.4     0.00008890     -3800.0194724598 -5.25E-02
     7 OT DIIS     0.15E+00    1.4     0.00004926     -3800.0334845000 -1.40E-02
     8 OT DIIS     0.15E+00    1.4     0.00002564     -3800.0379383376 -4.45E-03
     9 OT DIIS     0.15E+00    1.4     0.00001329     -3800.0391605893 -1.22E-03
    10 OT DIIS     0.15E+00    1.4     0.00000820     -3800.0394465402 -2.86E-04
    11 OT DIIS     0.15E+00    1.4     0.00000439     -3800.0395730167 -1.26E-04
    12 OT DIIS     0.15E+00    1.4     0.00000298     -3800.0396020873 -2.91E-05
    13 OT DIIS     0.15E+00    1.4     0.00000157     -3800.0396194199 -1.73E-05
    14 OT DIIS     0.15E+00    1.4     0.00000103     -3800.0396232758 -3.86E-06
    15 OT DIIS     0.15E+00    1.4     0.00000076     -3800.0396247474 -1.47E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000349       -0.0000000349
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000355
  Total charge density g-space grids:          -0.0000000355

  Overlap energy of the core charge distribution:               0.00001158826898
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.57565694531604
  Hartree energy:                                            4106.44920360536526
  Exchange-correlation energy:                               -928.59041250432676

  Total energy:                                             -3800.03962474735499

  outer SCF iter =    1 RMS gradient =   0.76E-06 energy =      -3800.0396247474
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.039624747354992

 MD| ***************************************************************************
 MD| Step number                                                           21044
 MD| Time [fs]                                                      10522.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.219923            20.892034
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003962475E+04  -0.379999048084E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238877     -3794.7814285946 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137561     -3797.8179052300 -3.04E+00
     3 OT DIIS     0.15E+00    1.4     0.00054188     -3799.4556597427 -1.64E+00
     4 OT DIIS     0.15E+00    1.4     0.00030190     -3799.7912129503 -3.36E-01
     5 OT DIIS     0.15E+00    1.4     0.00017610     -3799.9277645630 -1.37E-01
     6 OT DIIS     0.15E+00    1.4     0.00009070     -3799.9853451369 -5.76E-02
     7 OT DIIS     0.15E+00    1.4     0.00004970     -3799.9998392436 -1.45E-02
     8 OT DIIS     0.15E+00    1.4     0.00002610     -3800.0043119645 -4.47E-03
     9 OT DIIS     0.15E+00    1.4     0.00001350     -3800.0055761986 -1.26E-03
    10 OT DIIS     0.15E+00    2.8     0.00000851     -3800.0058641827 -2.88E-04
    11 OT DIIS     0.15E+00    1.4     0.00000459     -3800.0060003875 -1.36E-04
    12 OT DIIS     0.15E+00    1.4     0.00000293     -3800.0060354210 -3.50E-05
    13 OT DIIS     0.15E+00    1.4     0.00000174     -3800.0060505413 -1.51E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0060548999 -4.36E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0060569269 -2.03E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000002212       -0.0000002212
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002218
  Total charge density g-space grids:          -0.0000002218

  Overlap energy of the core charge distribution:               0.00001296354492
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.67752841067158
  Hartree energy:                                            4106.41092994172868
  Exchange-correlation energy:                               -928.62044386085381

  Total energy:                                             -3800.00605692688714

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0060569269
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.006056926887140

 MD| ***************************************************************************
 MD| Step number                                                           21052
 MD| Time [fs]                                                      10526.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.739982            20.909136
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000605693E+04  -0.379999055006E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00247106     -3794.3483024063 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143135     -3797.6058626874 -3.26E+00
     3 OT DIIS     0.15E+00    1.4     0.00056159     -3799.3908453107 -1.78E+00
     4 OT DIIS     0.15E+00    1.4     0.00031182     -3799.7534685444 -3.63E-01
     5 OT DIIS     0.15E+00    1.4     0.00018196     -3799.8996499842 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009630     -3799.9603097292 -6.07E-02
     7 OT DIIS     0.15E+00    1.4     0.00005299     -3799.9768167060 -1.65E-02
     8 OT DIIS     0.15E+00    1.4     0.00002768     -3799.9819358092 -5.12E-03
     9 OT DIIS     0.15E+00    1.4     0.00001451     -3799.9833539581 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000907     -3799.9836898891 -3.36E-04
    11 OT DIIS     0.15E+00    1.4     0.00000483     -3799.9838454163 -1.56E-04
    12 OT DIIS     0.15E+00    1.4     0.00000289     -3799.9838859399 -4.05E-05
    13 OT DIIS     0.15E+00    1.4     0.00000184     -3799.9838989613 -1.30E-05
    14 OT DIIS     0.15E+00    1.4     0.00000113     -3799.9839042016 -5.24E-06
    15 OT DIIS     0.15E+00    1.4     0.00000082     -3799.9839057804 -1.58E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000939       -0.0000000939
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000945
  Total charge density g-space grids:          -0.0000000945

  Overlap energy of the core charge distribution:               0.00001590917548
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.27551815397874
  Hartree energy:                                            4106.72922892433235
  Exchange-correlation energy:                               -928.51458438595182

  Total energy:                                             -3799.98390578044291

  outer SCF iter =    1 RMS gradient =   0.82E-06 energy =      -3799.9839057804
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.983905780442910

 MD| ***************************************************************************
 MD| Step number                                                           21060
 MD| Time [fs]                                                      10530.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.593881            20.920658
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379998390578E+04  -0.379999052155E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245157     -3794.4472500137 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141935     -3797.6529786626 -3.21E+00
     3 OT DIIS     0.15E+00    1.4     0.00055802     -3799.4079288584 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031239     -3799.7661162673 -3.58E-01
     5 OT DIIS     0.15E+00    1.4     0.00018270     -3799.9135528160 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009498     -3799.9758510930 -6.23E-02
     7 OT DIIS     0.15E+00    1.4     0.00005198     -3799.9918891955 -1.60E-02
     8 OT DIIS     0.15E+00    1.4     0.00002728     -3799.9968139046 -4.92E-03
     9 OT DIIS     0.15E+00    1.4     0.00001420     -3799.9982016556 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000901     -3799.9985202656 -3.19E-04
    11 OT DIIS     0.15E+00    1.4     0.00000480     -3799.9986751286 -1.55E-04
    12 OT DIIS     0.15E+00    1.4     0.00000294     -3799.9987145722 -3.94E-05
    13 OT DIIS     0.15E+00    1.4     0.00000177     -3799.9987289986 -1.44E-05
    14 OT DIIS     0.15E+00    1.4     0.00000119     -3799.9987333623 -4.36E-06
    15 OT DIIS     0.15E+00    1.4     0.00000085     -3799.9987351714 -1.81E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999596        0.0000000404
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000398
  Total charge density g-space grids:           0.0000000398

  Overlap energy of the core charge distribution:               0.00001241660079
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.23715294319527
  Hartree energy:                                            4106.02265229608383
  Exchange-correlation energy:                               -928.78446844525058

  Total energy:                                             -3799.99873517135029

  outer SCF iter =    1 RMS gradient =   0.85E-06 energy =      -3799.9987351714
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.998735171350290

 MD| ***************************************************************************
 MD| Step number                                                           21068
 MD| Time [fs]                                                      10534.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.717435            20.932263
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999873517E+04  -0.379999055563E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00237162     -3794.8028869231 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137478     -3797.8053116520 -3.00E+00
     3 OT DIIS     0.15E+00    1.4     0.00053763     -3799.4533315798 -1.65E+00
     4 OT DIIS     0.15E+00    1.4     0.00030058     -3799.7857704440 -3.32E-01
     5 OT DIIS     0.15E+00    1.4     0.00017617     -3799.9218699750 -1.36E-01
     6 OT DIIS     0.15E+00    1.4     0.00009167     -3799.9796882357 -5.78E-02
     7 OT DIIS     0.15E+00    1.4     0.00005033     -3799.9945993712 -1.49E-02
     8 OT DIIS     0.15E+00    1.4     0.00002658     -3799.9992149668 -4.62E-03
     9 OT DIIS     0.15E+00    1.4     0.00001384     -3800.0005379448 -1.32E-03
    10 OT DIIS     0.15E+00    1.4     0.00000883     -3800.0008410995 -3.03E-04
    11 OT DIIS     0.15E+00    1.4     0.00000485     -3800.0009884790 -1.47E-04
    12 OT DIIS     0.15E+00    1.4     0.00000275     -3800.0010336854 -4.52E-05
    13 OT DIIS     0.15E+00    1.4     0.00000180     -3800.0010460652 -1.24E-05
    14 OT DIIS     0.15E+00    1.4     0.00000125     -3800.0010509430 -4.88E-06
    15 OT DIIS     0.15E+00    1.4     0.00000091     -3800.0010532949 -2.35E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999027        0.0000000973
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000966
  Total charge density g-space grids:           0.0000000966

  Overlap energy of the core charge distribution:               0.00001128301028
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.29769098835550
  Hartree energy:                                            4107.42010648932956
  Exchange-correlation energy:                               -928.24477767361623

  Total energy:                                             -3800.00105329489816

  outer SCF iter =    1 RMS gradient =   0.91E-06 energy =      -3800.0010532949
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.001053294898156

 MD| ***************************************************************************
 MD| Step number                                                           21076
 MD| Time [fs]                                                      10538.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.392155            20.942142
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000105329E+04  -0.379999059779E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236312     -3794.8713014022 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136903     -3797.8496072983 -2.98E+00
     3 OT DIIS     0.15E+00    1.4     0.00054140     -3799.4847630348 -1.64E+00
     4 OT DIIS     0.15E+00    1.4     0.00030282     -3799.8233646874 -3.39E-01
     5 OT DIIS     0.15E+00    1.4     0.00017494     -3799.9640272944 -1.41E-01
     6 OT DIIS     0.15E+00    1.4     0.00009176     -3800.0210341877 -5.70E-02
     7 OT DIIS     0.15E+00    1.4     0.00005053     -3800.0360389934 -1.50E-02
     8 OT DIIS     0.15E+00    1.4     0.00002641     -3800.0407198920 -4.68E-03
     9 OT DIIS     0.15E+00    1.4     0.00001387     -3800.0420171048 -1.30E-03
    10 OT DIIS     0.15E+00    1.4     0.00000868     -3800.0423314026 -3.14E-04
    11 OT DIIS     0.15E+00    1.4     0.00000476     -3800.0424755774 -1.44E-04
    12 OT DIIS     0.15E+00    1.4     0.00000327     -3800.0425113546 -3.58E-05
    13 OT DIIS     0.15E+00    1.4     0.00000183     -3800.0425331767 -2.18E-05
    14 OT DIIS     0.15E+00    1.4     0.00000129     -3800.0425386725 -5.50E-06
    15 OT DIIS     0.15E+00    1.4     0.00000098     -3800.0425413275 -2.66E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000057       -0.0000000057
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000063
  Total charge density g-space grids:          -0.0000000063

  Overlap energy of the core charge distribution:               0.00001112585713
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.52001317980285
  Hartree energy:                                            4106.50666307710162
  Exchange-correlation energy:                               -928.59514432829587

  Total energy:                                             -3800.04254132751157

  outer SCF iter =    1 RMS gradient =   0.98E-06 energy =      -3800.0425413275
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.042541327511572

 MD| ***************************************************************************
 MD| Step number                                                           21084
 MD| Time [fs]                                                      10542.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.318544            20.951389
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004254133E+04  -0.379999079990E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240971     -3794.6741689197 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139057     -3797.7669684237 -3.09E+00
     3 OT DIIS     0.15E+00    1.4     0.00055279     -3799.4449326872 -1.68E+00
     4 OT DIIS     0.15E+00    1.4     0.00030735     -3799.7979623223 -3.53E-01
     5 OT DIIS     0.15E+00    1.4     0.00018167     -3799.9389207613 -1.41E-01
     6 OT DIIS     0.15E+00    1.4     0.00009584     -3799.9999415108 -6.10E-02
     7 OT DIIS     0.15E+00    1.4     0.00005235     -3800.0164248089 -1.65E-02
     8 OT DIIS     0.15E+00    1.4     0.00002728     -3800.0214739039 -5.05E-03
     9 OT DIIS     0.15E+00    1.4     0.00001420     -3800.0228606835 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000911     -3800.0231763192 -3.16E-04
    11 OT DIIS     0.15E+00    1.4     0.00000511     -3800.0233325266 -1.56E-04
    12 OT DIIS     0.15E+00    1.4     0.00000292     -3800.0233839429 -5.14E-05
    13 OT DIIS     0.15E+00    1.4     0.00000194     -3800.0233987741 -1.48E-05
    14 OT DIIS     0.15E+00    1.4     0.00000141     -3800.0234047565 -5.98E-06
    15 OT DIIS     0.15E+00    1.4     0.00000104     -3800.0234080320 -3.28E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1779.9999999697        0.0000000303
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000297
  Total charge density g-space grids:           0.0000000297

  Overlap energy of the core charge distribution:               0.00001263281156
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.35717041983298
  Hartree energy:                                            4106.64461067239426
  Exchange-correlation energy:                               -928.55111737504581

  Total energy:                                             -3800.02340803198422

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0234080320

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.1     0.00000074     -3800.0234102446 -2.21E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1779.9999999697        0.0000000303
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000297
  Total charge density g-space grids:           0.0000000297

  Overlap energy of the core charge distribution:               0.00001263281156
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.35709905803924
  Hartree energy:                                            4106.64466538823035
  Exchange-correlation energy:                               -928.55110294171470

  Total energy:                                             -3800.02341024461111

  outer SCF iter =    2 RMS gradient =   0.74E-06 energy =      -3800.0234102446
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.023410244611114

 MD| ***************************************************************************
 MD| Step number                                                           21092
 MD| Time [fs]                                                      10546.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.146301            20.967219
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002341024E+04  -0.379999092296E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241706     -3794.6136612318 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139772     -3797.7274747084 -3.11E+00
     3 OT DIIS     0.15E+00    1.4     0.00055453     -3799.4281188337 -1.70E+00
     4 OT DIIS     0.15E+00    1.4     0.00030826     -3799.7840702140 -3.56E-01
     5 OT DIIS     0.15E+00    1.4     0.00018046     -3799.9274632996 -1.43E-01
     6 OT DIIS     0.15E+00    1.4     0.00009542     -3799.9877361947 -6.03E-02
     7 OT DIIS     0.15E+00    1.4     0.00005225     -3800.0040957461 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002719     -3800.0091262949 -5.03E-03
     9 OT DIIS     0.15E+00    1.4     0.00001409     -3800.0105088150 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000898     -3800.0108202661 -3.11E-04
    11 OT DIIS     0.15E+00    1.4     0.00000481     -3800.0109737517 -1.53E-04
    12 OT DIIS     0.15E+00    1.4     0.00000305     -3800.0110123235 -3.86E-05
    13 OT DIIS     0.15E+00    1.4     0.00000181     -3800.0110287520 -1.64E-05
    14 OT DIIS     0.15E+00    1.4     0.00000123     -3800.0110335519 -4.80E-06
    15 OT DIIS     0.15E+00    1.4     0.00000092     -3800.0110355219 -1.97E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001149       -0.0000001149
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001155
  Total charge density g-space grids:          -0.0000001155

  Overlap energy of the core charge distribution:               0.00001347337935
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.95248508676468
  Hartree energy:                                            4106.95141690354922
  Exchange-correlation energy:                               -928.44086660358812

  Total energy:                                             -3800.01103552187215

  outer SCF iter =    1 RMS gradient =   0.92E-06 energy =      -3800.0110355219
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.011035521872145

 MD| ***************************************************************************
 MD| Step number                                                           21100
 MD| Time [fs]                                                      10550.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.269860            20.975653
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001103552E+04  -0.379999099663E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239702     -3794.6956844543 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139052     -3797.7627656641 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00054788     -3799.4516107175 -1.69E+00
     4 OT DIIS     0.15E+00    1.4     0.00030702     -3799.7984050903 -3.47E-01
     5 OT DIIS     0.15E+00    1.4     0.00017919     -3799.9417544300 -1.43E-01
     6 OT DIIS     0.15E+00    1.4     0.00009401     -3800.0016385930 -5.99E-02
     7 OT DIIS     0.15E+00    1.4     0.00005168     -3800.0174130115 -1.58E-02
     8 OT DIIS     0.15E+00    1.4     0.00002718     -3800.0223082890 -4.90E-03
     9 OT DIIS     0.15E+00    1.4     0.00001421     -3800.0236916238 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000912     -3800.0240110951 -3.19E-04
    11 OT DIIS     0.15E+00    1.4     0.00000499     -3800.0241712740 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000317     -3800.0242148931 -4.36E-05
    13 OT DIIS     0.15E+00    1.4     0.00000204     -3800.0242325097 -1.76E-05
    14 OT DIIS     0.15E+00    1.4     0.00000144     -3800.0242390262 -6.52E-06
    15 OT DIIS     0.15E+00    1.4     0.00000109     -3800.0242421232 -3.10E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1779.9999999740        0.0000000260
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000253
  Total charge density g-space grids:           0.0000000253

  Overlap energy of the core charge distribution:               0.00001128002277
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.24239055173985
  Hartree energy:                                            4105.99936147518565
  Exchange-correlation energy:                               -928.79192104814945

  Total energy:                                             -3800.02424212317965

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3800.0242421232

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000077     -3800.0242444604 -2.34E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1779.9999999740        0.0000000260
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000253
  Total charge density g-space grids:           0.0000000253

  Overlap energy of the core charge distribution:               0.00001128002277
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.24302428978035
  Hartree energy:                                            4105.99885050372359
  Exchange-correlation energy:                               -928.79204615198023

  Total energy:                                             -3800.02424446043142

  outer SCF iter =    2 RMS gradient =   0.77E-06 energy =      -3800.0242444604
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.024244460431419

 MD| ***************************************************************************
 MD| Step number                                                           21108
 MD| Time [fs]                                                      10554.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.176353            20.990602
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002424446E+04  -0.379999111495E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238492     -3794.7125032290 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138726     -3797.7527966873 -3.04E+00
     3 OT DIIS     0.15E+00    1.4     0.00054335     -3799.4381950297 -1.69E+00
     4 OT DIIS     0.15E+00    1.4     0.00030518     -3799.7792104545 -3.41E-01
     5 OT DIIS     0.15E+00    1.4     0.00017772     -3799.9216956002 -1.42E-01
     6 OT DIIS     0.15E+00    1.4     0.00009322     -3799.9806343147 -5.89E-02
     7 OT DIIS     0.15E+00    1.4     0.00005139     -3799.9960971360 -1.55E-02
     8 OT DIIS     0.15E+00    1.4     0.00002713     -3800.0009095640 -4.81E-03
     9 OT DIIS     0.15E+00    1.4     0.00001416     -3800.0022856089 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000904     -3800.0026025302 -3.17E-04
    11 OT DIIS     0.15E+00    1.4     0.00000493     -3800.0027575426 -1.55E-04
    12 OT DIIS     0.15E+00    1.4     0.00000277     -3800.0028038782 -4.63E-05
    13 OT DIIS     0.15E+00    1.4     0.00000183     -3800.0028159719 -1.21E-05
    14 OT DIIS     0.15E+00    1.4     0.00000121     -3800.0028210650 -5.09E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0028231157 -2.05E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000015       -0.0000000015
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000021
  Total charge density g-space grids:          -0.0000000021

  Overlap energy of the core charge distribution:               0.00001365356555
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.57800469644826
  Hartree energy:                                            4107.20130602345580
  Exchange-correlation energy:                               -928.30806310718071

  Total energy:                                             -3800.00282311568935

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0028231157
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.002823115689353

 MD| ***************************************************************************
 MD| Step number                                                           21116
 MD| Time [fs]                                                      10558.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.541770            20.999430
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000282312E+04  -0.379999115547E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239494     -3794.7129363586 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138825     -3797.7728211315 -3.06E+00
     3 OT DIIS     0.15E+00    1.4     0.00054727     -3799.4555491592 -1.68E+00
     4 OT DIIS     0.15E+00    1.4     0.00030688     -3799.8008745581 -3.45E-01
     5 OT DIIS     0.15E+00    1.4     0.00017705     -3799.9453750128 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009204     -3800.0039911575 -5.86E-02
     7 OT DIIS     0.15E+00    1.4     0.00005071     -3800.0190285387 -1.50E-02
     8 OT DIIS     0.15E+00    1.4     0.00002666     -3800.0237257975 -4.70E-03
     9 OT DIIS     0.15E+00    1.4     0.00001402     -3800.0250536874 -1.33E-03
    10 OT DIIS     0.15E+00    1.4     0.00000857     -3800.0253850032 -3.31E-04
    11 OT DIIS     0.15E+00    1.4     0.00000475     -3800.0255225913 -1.38E-04
    12 OT DIIS     0.15E+00    1.4     0.00000319     -3800.0255589224 -3.63E-05
    13 OT DIIS     0.15E+00    1.4     0.00000170     -3800.0255797763 -2.09E-05
    14 OT DIIS     0.15E+00    1.4     0.00000119     -3800.0255844083 -4.63E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0255866750 -2.27E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999189        0.0000000811
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000805
  Total charge density g-space grids:           0.0000000805

  Overlap energy of the core charge distribution:               0.00001694660085
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.86715557923799
  Hartree energy:                                            4105.52806130620411
  Exchange-correlation energy:                               -928.94673612506097

  Total energy:                                             -3800.02558667499670

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0255866750
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.025586674996703

 MD| ***************************************************************************
 MD| Step number                                                           21124
 MD| Time [fs]                                                      10562.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.683765            21.008468
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002558667E+04  -0.379999127140E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243358     -3794.5489859382 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140576     -3797.7043331498 -3.16E+00
     3 OT DIIS     0.15E+00    1.4     0.00055726     -3799.4211375545 -1.72E+00
     4 OT DIIS     0.15E+00    1.4     0.00031093     -3799.7785756070 -3.57E-01
     5 OT DIIS     0.15E+00    1.4     0.00018234     -3799.9236348973 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009554     -3799.9851178430 -6.15E-02
     7 OT DIIS     0.15E+00    1.4     0.00005262     -3800.0013667892 -1.62E-02
     8 OT DIIS     0.15E+00    1.4     0.00002761     -3800.0064456625 -5.08E-03
     9 OT DIIS     0.15E+00    1.4     0.00001446     -3800.0078703596 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000921     -3800.0082020272 -3.32E-04
    11 OT DIIS     0.15E+00    1.5     0.00000508     -3800.0083637196 -1.62E-04
    12 OT DIIS     0.15E+00    1.4     0.00000314     -3800.0084100899 -4.64E-05
    13 OT DIIS     0.15E+00    1.4     0.00000204     -3800.0084268554 -1.68E-05
    14 OT DIIS     0.15E+00    1.4     0.00000142     -3800.0084334017 -6.55E-06
    15 OT DIIS     0.15E+00    1.4     0.00000106     -3800.0084363655 -2.96E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1779.9999999620        0.0000000380
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000374
  Total charge density g-space grids:           0.0000000374

  Overlap energy of the core charge distribution:               0.00001108943137
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.85224796814828
  Hartree energy:                                            4106.99121373964408
  Exchange-correlation energy:                               -928.37782478072472

  Total energy:                                             -3800.00843636547961

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3800.0084363655

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.1     0.00000075     -3800.0084385309 -2.17E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1779.9999999620        0.0000000380
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000374
  Total charge density g-space grids:           0.0000000374

  Overlap energy of the core charge distribution:               0.00001108943137
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.85188239365607
  Hartree energy:                                            4106.99150462833495
  Exchange-correlation energy:                               -928.37775226033705

  Total energy:                                             -3800.00843853089373

  outer SCF iter =    2 RMS gradient =   0.75E-06 energy =      -3800.0084385309
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.008438530893727

 MD| ***************************************************************************
 MD| Step number                                                           21132
 MD| Time [fs]                                                      10566.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.315385            21.022589
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000843853E+04  -0.379999132768E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243293     -3794.5668712422 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140759     -3797.7222391565 -3.16E+00
     3 OT DIIS     0.15E+00    1.4     0.00055872     -3799.4471222761 -1.72E+00
     4 OT DIIS     0.15E+00    1.4     0.00031161     -3799.8062246250 -3.59E-01
     5 OT DIIS     0.15E+00    1.4     0.00018545     -3799.9494483367 -1.43E-01
     6 OT DIIS     0.15E+00    1.4     0.00009711     -3800.0132428144 -6.38E-02
     7 OT DIIS     0.15E+00    1.4     0.00005276     -3800.0302148752 -1.70E-02
     8 OT DIIS     0.15E+00    1.4     0.00002739     -3800.0353340031 -5.12E-03
     9 OT DIIS     0.15E+00    1.4     0.00001432     -3800.0367302124 -1.40E-03
    10 OT DIIS     0.15E+00    1.4     0.00000914     -3800.0370530912 -3.23E-04
    11 OT DIIS     0.15E+00    1.4     0.00000493     -3800.0372129148 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000310     -3800.0372546416 -4.17E-05
    13 OT DIIS     0.15E+00    1.4     0.00000183     -3800.0372718135 -1.72E-05
    14 OT DIIS     0.15E+00    1.4     0.00000127     -3800.0372766330 -4.82E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0372787825 -2.15E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998251        0.0000001749
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001743
  Total charge density g-space grids:           0.0000001743

  Overlap energy of the core charge distribution:               0.00001196151159
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.79336736339974
  Hartree energy:                                            4106.30122837391718
  Exchange-correlation energy:                               -928.65780209937009

  Total energy:                                             -3800.03727878251902

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0372787825
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.037278782519024

 MD| ***************************************************************************
 MD| Step number                                                           21140
 MD| Time [fs]                                                      10570.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.350772            21.030027
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003727878E+04  -0.379999147449E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00237023     -3794.8702774469 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136900     -3797.8637538642 -2.99E+00
     3 OT DIIS     0.15E+00    1.4     0.00054180     -3799.4914557912 -1.63E+00
     4 OT DIIS     0.15E+00    1.4     0.00030158     -3799.8296500170 -3.38E-01
     5 OT DIIS     0.15E+00    1.4     0.00017633     -3799.9662935451 -1.37E-01
     6 OT DIIS     0.15E+00    1.4     0.00009266     -3800.0234410393 -5.71E-02
     7 OT DIIS     0.15E+00    1.4     0.00005119     -3800.0386076183 -1.52E-02
     8 OT DIIS     0.15E+00    1.4     0.00002688     -3800.0433737156 -4.77E-03
     9 OT DIIS     0.15E+00    1.4     0.00001393     -3800.0447154541 -1.34E-03
    10 OT DIIS     0.15E+00    1.4     0.00000874     -3800.0450222045 -3.07E-04
    11 OT DIIS     0.15E+00    1.4     0.00000477     -3800.0451637365 -1.42E-04
    12 OT DIIS     0.15E+00    1.4     0.00000259     -3800.0452070367 -4.33E-05
    13 OT DIIS     0.15E+00    1.4     0.00000169     -3800.0452174455 -1.04E-05
    14 OT DIIS     0.15E+00    1.4     0.00000110     -3800.0452216657 -4.22E-06
    15 OT DIIS     0.15E+00    1.4     0.00000077     -3800.0452233085 -1.64E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999245        0.0000000755
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000749
  Total charge density g-space grids:           0.0000000749

  Overlap energy of the core charge distribution:               0.00001353785070
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.95164596161885
  Hartree energy:                                            4106.16986928301139
  Exchange-correlation energy:                               -928.69266770903573

  Total energy:                                             -3800.04522330853342

  outer SCF iter =    1 RMS gradient =   0.77E-06 energy =      -3800.0452233085
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.045223308533423

 MD| ***************************************************************************
 MD| Step number                                                           21148
 MD| Time [fs]                                                      10574.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.404704            21.037425
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004522331E+04  -0.379999164193E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236344     -3794.8446258399 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136886     -3797.8236519482 -2.98E+00
     3 OT DIIS     0.15E+00    1.4     0.00054192     -3799.4574144960 -1.63E+00
     4 OT DIIS     0.15E+00    1.4     0.00030258     -3799.7964032258 -3.39E-01
     5 OT DIIS     0.15E+00    1.4     0.00017577     -3799.9355554278 -1.39E-01
     6 OT DIIS     0.15E+00    1.4     0.00009187     -3799.9929861704 -5.74E-02
     7 OT DIIS     0.15E+00    1.4     0.00005100     -3800.0079644191 -1.50E-02
     8 OT DIIS     0.15E+00    1.4     0.00002690     -3800.0127449375 -4.78E-03
     9 OT DIIS     0.15E+00    1.4     0.00001411     -3800.0141043293 -1.36E-03
    10 OT DIIS     0.15E+00    1.4     0.00000895     -3800.0144250692 -3.21E-04
    11 OT DIIS     0.15E+00    1.4     0.00000493     -3800.0145795272 -1.54E-04
    12 OT DIIS     0.15E+00    1.4     0.00000335     -3800.0146192181 -3.97E-05
    13 OT DIIS     0.15E+00    1.4     0.00000204     -3800.0146407990 -2.16E-05
    14 OT DIIS     0.15E+00    1.4     0.00000143     -3800.0146476256 -6.83E-06
    15 OT DIIS     0.15E+00    1.4     0.00000110     -3800.0146507717 -3.15E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000035       -0.0000000035
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000041
  Total charge density g-space grids:          -0.0000000041

  Overlap energy of the core charge distribution:               0.00001346331886
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.81816389745018
  Hartree energy:                                            4107.00345136734541
  Exchange-correlation energy:                               -928.36219511786271

  Total energy:                                             -3800.01465077172634

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3800.0146507717

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.1     0.00000078     -3800.0146532519 -2.48E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000035       -0.0000000035
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000041
  Total charge density g-space grids:          -0.0000000041

  Overlap energy of the core charge distribution:               0.00001346331886
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.81829766354713
  Hartree energy:                                            4107.00333357846011
  Exchange-correlation energy:                               -928.36221357525415

  Total energy:                                             -3800.01465325190566

  outer SCF iter =    2 RMS gradient =   0.78E-06 energy =      -3800.0146532519
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.014653251905656

 MD| ***************************************************************************
 MD| Step number                                                           21156
 MD| Time [fs]                                                      10578.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.582014            21.051238
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001465325E+04  -0.379999171188E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00242523     -3794.6044982896 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140324     -3797.7399491130 -3.14E+00
     3 OT DIIS     0.15E+00    1.4     0.00055594     -3799.4549035313 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00030971     -3799.8110844997 -3.56E-01
     5 OT DIIS     0.15E+00    1.4     0.00018200     -3799.9546194829 -1.44E-01
     6 OT DIIS     0.15E+00    1.4     0.00009547     -3800.0160903515 -6.15E-02
     7 OT DIIS     0.15E+00    1.4     0.00005223     -3800.0324430990 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002732     -3800.0374519357 -5.01E-03
     9 OT DIIS     0.15E+00    1.4     0.00001448     -3800.0388318162 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000904     -3800.0391731276 -3.41E-04
    11 OT DIIS     0.15E+00    1.4     0.00000490     -3800.0393301320 -1.57E-04
    12 OT DIIS     0.15E+00    1.4     0.00000327     -3800.0393687641 -3.86E-05
    13 OT DIIS     0.15E+00    1.4     0.00000192     -3800.0393887652 -2.00E-05
    14 OT DIIS     0.15E+00    1.4     0.00000133     -3800.0393944239 -5.66E-06
    15 OT DIIS     0.15E+00    1.4     0.00000099     -3800.0393970018 -2.58E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000914       -0.0000000914
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000920
  Total charge density g-space grids:          -0.0000000920

  Overlap energy of the core charge distribution:               0.00001204507146
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.49286690210920
  Hartree energy:                                            4105.78878997905667
  Exchange-correlation energy:                               -928.84698154605144

  Total energy:                                             -3800.03939700179217

  outer SCF iter =    1 RMS gradient =   0.99E-06 energy =      -3800.0393970018
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.039397001792167

 MD| ***************************************************************************
 MD| Step number                                                           21164
 MD| Time [fs]                                                      10582.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.568424            21.058708
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003939700E+04  -0.379999185337E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00242726     -3794.5937837779 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139887     -3797.7300596649 -3.14E+00
     3 OT DIIS     0.15E+00    1.4     0.00055258     -3799.4257291247 -1.70E+00
     4 OT DIIS     0.15E+00    1.4     0.00030596     -3799.7771276859 -3.51E-01
     5 OT DIIS     0.15E+00    1.4     0.00017851     -3799.9176605583 -1.41E-01
     6 OT DIIS     0.15E+00    1.4     0.00009384     -3799.9762755251 -5.86E-02
     7 OT DIIS     0.15E+00    1.4     0.00005196     -3799.9918758531 -1.56E-02
     8 OT DIIS     0.15E+00    1.4     0.00002727     -3799.9968156417 -4.94E-03
     9 OT DIIS     0.15E+00    1.4     0.00001421     -3799.9981999261 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000893     -3799.9985201471 -3.20E-04
    11 OT DIIS     0.15E+00    1.4     0.00000486     -3799.9986703713 -1.50E-04
    12 OT DIIS     0.15E+00    1.4     0.00000297     -3799.9987118745 -4.15E-05
    13 OT DIIS     0.15E+00    1.5     0.00000193     -3799.9987262701 -1.44E-05
    14 OT DIIS     0.15E+00    1.4     0.00000127     -3799.9987320933 -5.82E-06
    15 OT DIIS     0.15E+00    1.4     0.00000093     -3799.9987343372 -2.24E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001980       -0.0000001980
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001986
  Total charge density g-space grids:          -0.0000001986

  Overlap energy of the core charge distribution:               0.00000993492909
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.36645188544617
  Hartree energy:                                            4107.34963210725618
  Exchange-correlation energy:                               -928.24074388281201

  Total energy:                                             -3799.99873433715948

  outer SCF iter =    1 RMS gradient =   0.93E-06 energy =      -3799.9987343372
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.998734337159476

 MD| ***************************************************************************
 MD| Step number                                                           21172
 MD| Time [fs]                                                      10586.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.365604            21.065395
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999873434E+04  -0.379999187332E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238028     -3794.7799816836 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137809     -3797.8012834247 -3.02E+00
     3 OT DIIS     0.15E+00    1.4     0.00054632     -3799.4564047774 -1.66E+00
     4 OT DIIS     0.15E+00    1.4     0.00030472     -3799.8004915376 -3.44E-01
     5 OT DIIS     0.15E+00    1.4     0.00018053     -3799.9384459153 -1.38E-01
     6 OT DIIS     0.15E+00    1.4     0.00009336     -3799.9994791062 -6.10E-02
     7 OT DIIS     0.15E+00    1.4     0.00005082     -3800.0150722885 -1.56E-02
     8 OT DIIS     0.15E+00    1.4     0.00002660     -3800.0197984120 -4.73E-03
     9 OT DIIS     0.15E+00    1.4     0.00001397     -3800.0211147314 -1.32E-03
    10 OT DIIS     0.15E+00    1.4     0.00000890     -3800.0214246865 -3.10E-04
    11 OT DIIS     0.15E+00    1.4     0.00000483     -3800.0215769476 -1.52E-04
    12 OT DIIS     0.15E+00    1.4     0.00000313     -3800.0216161812 -3.92E-05
    13 OT DIIS     0.15E+00    1.4     0.00000185     -3800.0216343153 -1.81E-05
    14 OT DIIS     0.15E+00    1.4     0.00000132     -3800.0216393635 -5.05E-06
    15 OT DIIS     0.15E+00    1.4     0.00000099     -3800.0216418911 -2.53E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001285       -0.0000001285
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001291
  Total charge density g-space grids:          -0.0000001291

  Overlap energy of the core charge distribution:               0.00001470242820
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.28036798506355
  Hartree energy:                                            4105.95887838858744
  Exchange-correlation energy:                               -928.78681858517757

  Total energy:                                             -3800.02164189107680

  outer SCF iter =    1 RMS gradient =   0.99E-06 energy =      -3800.0216418911
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.021641891076797

 MD| ***************************************************************************
 MD| Step number                                                           21180
 MD| Time [fs]                                                      10590.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.234503            21.071539
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002164189E+04  -0.379999195765E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00237393     -3794.8526837546 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137274     -3797.8569358190 -3.00E+00
     3 OT DIIS     0.15E+00    1.4     0.00054405     -3799.4964083106 -1.64E+00
     4 OT DIIS     0.15E+00    1.4     0.00030231     -3799.8392004921 -3.43E-01
     5 OT DIIS     0.15E+00    1.4     0.00017567     -3799.9776744831 -1.38E-01
     6 OT DIIS     0.15E+00    1.4     0.00009301     -3800.0342919850 -5.66E-02
     7 OT DIIS     0.15E+00    1.4     0.00005162     -3800.0496015478 -1.53E-02
     8 OT DIIS     0.15E+00    1.4     0.00002716     -3800.0544781777 -4.88E-03
     9 OT DIIS     0.15E+00    1.4     0.00001422     -3800.0558505004 -1.37E-03
    10 OT DIIS     0.15E+00    1.4     0.00000889     -3800.0561747878 -3.24E-04
    11 OT DIIS     0.15E+00    1.4     0.00000487     -3800.0563219031 -1.47E-04
    12 OT DIIS     0.15E+00    1.4     0.00000264     -3800.0563676891 -4.58E-05
    13 OT DIIS     0.15E+00    1.4     0.00000174     -3800.0563783384 -1.06E-05
    14 OT DIIS     0.15E+00    1.4     0.00000112     -3800.0563829582 -4.62E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3800.0563846975 -1.74E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999120        0.0000000880
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000873
  Total charge density g-space grids:           0.0000000873

  Overlap energy of the core charge distribution:               0.00001339684125
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.11127093421601
  Hartree energy:                                            4106.76783196190263
  Exchange-correlation energy:                               -928.46141660847411

  Total energy:                                             -3800.05638469749283

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3800.0563846975
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.056384697492831

 MD| ***************************************************************************
 MD| Step number                                                           21188
 MD| Time [fs]                                                      10594.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.480210            21.078212
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005638470E+04  -0.379999213612E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238789     -3794.7668865569 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138065     -3797.8054643828 -3.04E+00
     3 OT DIIS     0.15E+00    1.4     0.00054950     -3799.4651235868 -1.66E+00
     4 OT DIIS     0.15E+00    1.4     0.00030594     -3799.8147197185 -3.50E-01
     5 OT DIIS     0.15E+00    1.4     0.00017900     -3799.9557405769 -1.41E-01
     6 OT DIIS     0.15E+00    1.4     0.00009364     -3800.0153301499 -5.96E-02
     7 OT DIIS     0.15E+00    1.4     0.00005125     -3800.0310237258 -1.57E-02
     8 OT DIIS     0.15E+00    1.4     0.00002665     -3800.0358666997 -4.84E-03
     9 OT DIIS     0.15E+00    1.4     0.00001383     -3800.0371923802 -1.33E-03
    10 OT DIIS     0.15E+00    1.4     0.00000877     -3800.0374952751 -3.03E-04
    11 OT DIIS     0.15E+00    1.4     0.00000477     -3800.0376412430 -1.46E-04
    12 OT DIIS     0.15E+00    1.4     0.00000317     -3800.0376783206 -3.71E-05
    13 OT DIIS     0.15E+00    1.4     0.00000181     -3800.0376976904 -1.94E-05
    14 OT DIIS     0.15E+00    1.4     0.00000128     -3800.0377025971 -4.91E-06
    15 OT DIIS     0.15E+00    1.4     0.00000096     -3800.0377049661 -2.37E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999816        0.0000000184
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000178
  Total charge density g-space grids:           0.0000000178

  Overlap energy of the core charge distribution:               0.00001069540352
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.54035765192748
  Hartree energy:                                            4106.46922573627671
  Exchange-correlation energy:                               -928.57321466772760

  Total energy:                                             -3800.03770496609832

  outer SCF iter =    1 RMS gradient =   0.96E-06 energy =      -3800.0377049661
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.037704966098318

 MD| ***************************************************************************
 MD| Step number                                                           21196
 MD| Time [fs]                                                      10598.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.410029            21.084531
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003770497E+04  -0.379999225961E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236828     -3794.8720282447 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136639     -3797.8590016608 -2.99E+00
     3 OT DIIS     0.15E+00    1.4     0.00054228     -3799.4793476780 -1.62E+00
     4 OT DIIS     0.15E+00    1.4     0.00030102     -3799.8185587983 -3.39E-01
     5 OT DIIS     0.15E+00    1.4     0.00017839     -3799.9528734789 -1.34E-01
     6 OT DIIS     0.15E+00    1.4     0.00009402     -3800.0117377138 -5.89E-02
     7 OT DIIS     0.15E+00    1.4     0.00005157     -3800.0276095603 -1.59E-02
     8 OT DIIS     0.15E+00    1.4     0.00002712     -3800.0325120529 -4.90E-03
     9 OT DIIS     0.15E+00    1.4     0.00001440     -3800.0338860048 -1.37E-03
    10 OT DIIS     0.15E+00    1.4     0.00000924     -3800.0342191368 -3.33E-04
    11 OT DIIS     0.15E+00    1.4     0.00000525     -3800.0343836515 -1.65E-04
    12 OT DIIS     0.15E+00    1.4     0.00000323     -3800.0344363890 -5.27E-05
    13 OT DIIS     0.15E+00    1.4     0.00000218     -3800.0344546694 -1.83E-05
    14 OT DIIS     0.15E+00    1.4     0.00000156     -3800.0344626359 -7.97E-06
    15 OT DIIS     0.15E+00    1.4     0.00000117     -3800.0344666254 -3.99E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000086       -0.0000000086
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000093
  Total charge density g-space grids:          -0.0000000093

  Overlap energy of the core charge distribution:               0.00001314612987
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.90932343417080
  Hartree energy:                                            4106.21423726151716
  Exchange-correlation energy:                               -928.68395608525111

  Total energy:                                             -3800.03446662541228

  outer SCF iter =    1 RMS gradient =   0.12E-05 energy =      -3800.0344666254

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.1     0.00000083     -3800.0344694777 -2.85E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000086       -0.0000000086
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000093
  Total charge density g-space grids:          -0.0000000093

  Overlap energy of the core charge distribution:               0.00001314612987
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.90967976020056
  Hartree energy:                                            4106.21397656635327
  Exchange-correlation energy:                               -928.68405456839548

  Total energy:                                             -3800.03446947769044

  outer SCF iter =    2 RMS gradient =   0.83E-06 energy =      -3800.0344694777
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.034469477690436

 MD| ***************************************************************************
 MD| Step number                                                           21204
 MD| Time [fs]                                                      10602.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.301080            21.095715
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003446948E+04  -0.379999237157E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236697     -3794.8452750220 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00136624     -3797.8286956508 -2.98E+00
     3 OT DIIS     0.15E+00    1.4     0.00054119     -3799.4496628636 -1.62E+00
     4 OT DIIS     0.15E+00    1.4     0.00030045     -3799.7865771387 -3.37E-01
     5 OT DIIS     0.15E+00    1.4     0.00017476     -3799.9227035945 -1.36E-01
     6 OT DIIS     0.15E+00    1.4     0.00009159     -3799.9791739566 -5.65E-02
     7 OT DIIS     0.15E+00    1.4     0.00005058     -3799.9941080128 -1.49E-02
     8 OT DIIS     0.15E+00    1.4     0.00002650     -3799.9988068386 -4.70E-03
     9 OT DIIS     0.15E+00    1.4     0.00001376     -3800.0001189844 -1.31E-03
    10 OT DIIS     0.15E+00    1.4     0.00000863     -3800.0004214083 -3.02E-04
    11 OT DIIS     0.15E+00    1.4     0.00000463     -3800.0005627042 -1.41E-04
    12 OT DIIS     0.15E+00    1.4     0.00000310     -3800.0005962682 -3.36E-05
    13 OT DIIS     0.15E+00    1.4     0.00000173     -3800.0006144923 -1.82E-05
    14 OT DIIS     0.15E+00    1.4     0.00000116     -3800.0006190104 -4.52E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0006208517 -1.84E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000099       -0.0000000099
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000105
  Total charge density g-space grids:          -0.0000000105

  Overlap energy of the core charge distribution:               0.00001556067085
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.51296428148999
  Hartree energy:                                            4106.52446795325341
  Exchange-correlation energy:                               -928.56398426518126

  Total energy:                                             -3800.00062085174568

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0006208517
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.000620851745680

 MD| ***************************************************************************
 MD| Step number                                                           21212
 MD| Time [fs]                                                      10606.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.469063            21.101880
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000062085E+04  -0.379999239300E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243041     -3794.5462174357 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140818     -3797.6970394491 -3.15E+00
     3 OT DIIS     0.15E+00    1.4     0.00055811     -3799.4260915657 -1.73E+00
     4 OT DIIS     0.15E+00    1.4     0.00031082     -3799.7850457762 -3.59E-01
     5 OT DIIS     0.15E+00    1.4     0.00018330     -3799.9291286265 -1.44E-01
     6 OT DIIS     0.15E+00    1.4     0.00009589     -3799.9915075555 -6.24E-02
     7 OT DIIS     0.15E+00    1.4     0.00005283     -3800.0079151308 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002777     -3800.0130471732 -5.13E-03
     9 OT DIIS     0.15E+00    1.4     0.00001470     -3800.0144876340 -1.44E-03
    10 OT DIIS     0.15E+00    1.4     0.00000942     -3800.0148336961 -3.46E-04
    11 OT DIIS     0.15E+00    1.4     0.00000525     -3800.0150059205 -1.72E-04
    12 OT DIIS     0.15E+00    1.4     0.00000338     -3800.0150548899 -4.90E-05
    13 OT DIIS     0.15E+00    1.4     0.00000218     -3800.0150754429 -2.06E-05
    14 OT DIIS     0.15E+00    1.4     0.00000154     -3800.0150832414 -7.80E-06
    15 OT DIIS     0.15E+00    1.4     0.00000117     -3800.0150868594 -3.62E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000001026       -0.0000001026
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001032
  Total charge density g-space grids:          -0.0000001032

  Overlap energy of the core charge distribution:               0.00001466772473
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.26023890863416
  Hartree energy:                                            4105.98268257603013
  Exchange-correlation energy:                               -928.78393862984024

  Total energy:                                             -3800.01508685942918

  outer SCF iter =    1 RMS gradient =   0.12E-05 energy =      -3800.0150868594

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000083     -3800.0150896517 -2.79E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000001026       -0.0000001026
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001032
  Total charge density g-space grids:          -0.0000001032

  Overlap energy of the core charge distribution:               0.00001466772473
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.26073456853192
  Hartree energy:                                            4105.98226580519986
  Exchange-correlation energy:                               -928.78402031122459

  Total energy:                                             -3800.01508965174617

  outer SCF iter =    2 RMS gradient =   0.83E-06 energy =      -3800.0150896517
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.015089651746166

 MD| ***************************************************************************
 MD| Step number                                                           21220
 MD| Time [fs]                                                      10610.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.097120            21.112046
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001508965E+04  -0.379999245075E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245858     -3794.4487818309 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142303     -3797.6729607366 -3.22E+00
     3 OT DIIS     0.15E+00    1.4     0.00056161     -3799.4355042776 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031394     -3799.7987542007 -3.63E-01
     5 OT DIIS     0.15E+00    1.4     0.00018563     -3799.9454862473 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009814     -3800.0088752913 -6.34E-02
     7 OT DIIS     0.15E+00    1.4     0.00005404     -3800.0260637162 -1.72E-02
     8 OT DIIS     0.15E+00    1.4     0.00002825     -3800.0314437030 -5.38E-03
     9 OT DIIS     0.15E+00    1.4     0.00001483     -3800.0329311443 -1.49E-03
    10 OT DIIS     0.15E+00    1.4     0.00000942     -3800.0332818518 -3.51E-04
    11 OT DIIS     0.15E+00    1.4     0.00000528     -3800.0334489831 -1.67E-04
    12 OT DIIS     0.15E+00    1.4     0.00000299     -3800.0335041273 -5.51E-05
    13 OT DIIS     0.15E+00    1.4     0.00000202     -3800.0335191781 -1.51E-05
    14 OT DIIS     0.15E+00    1.4     0.00000143     -3800.0335257685 -6.59E-06
    15 OT DIIS     0.15E+00    1.4     0.00000106     -3800.0335290862 -3.32E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000001363       -0.0000001363
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001369
  Total charge density g-space grids:          -0.0000001369

  Overlap energy of the core charge distribution:               0.00001250908680
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.06014767240094
  Hartree energy:                                            4106.83162922192059
  Exchange-correlation energy:                               -928.45123410758902

  Total energy:                                             -3800.03352908615943

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3800.0335290862

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000075     -3800.0335313370 -2.25E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000001363       -0.0000001363
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001369
  Total charge density g-space grids:          -0.0000001369

  Overlap energy of the core charge distribution:               0.00001250908680
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.06055064395605
  Hartree energy:                                            4106.83132545126318
  Exchange-correlation energy:                               -928.45133555937025

  Total energy:                                             -3800.03353133704286

  outer SCF iter =    2 RMS gradient =   0.75E-06 energy =      -3800.0335313370
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.033531337042859

 MD| ***************************************************************************
 MD| Step number                                                           21228
 MD| Time [fs]                                                      10614.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.435124            21.122827
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003353134E+04  -0.379999255320E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240990     -3794.6517538293 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139593     -3797.7491825178 -3.10E+00
     3 OT DIIS     0.15E+00    1.4     0.00055288     -3799.4488591916 -1.70E+00
     4 OT DIIS     0.15E+00    1.4     0.00030765     -3799.8022881275 -3.53E-01
     5 OT DIIS     0.15E+00    1.4     0.00017870     -3799.9456352016 -1.43E-01
     6 OT DIIS     0.15E+00    1.4     0.00009363     -3800.0048064814 -5.92E-02
     7 OT DIIS     0.15E+00    1.4     0.00005156     -3800.0204254369 -1.56E-02
     8 OT DIIS     0.15E+00    1.4     0.00002706     -3800.0253214954 -4.90E-03
     9 OT DIIS     0.15E+00    1.4     0.00001423     -3800.0266981251 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000909     -3800.0270226734 -3.25E-04
    11 OT DIIS     0.15E+00    1.4     0.00000502     -3800.0271825316 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000338     -3800.0272242602 -4.17E-05
    13 OT DIIS     0.15E+00    1.4     0.00000202     -3800.0272466984 -2.24E-05
    14 OT DIIS     0.15E+00    1.4     0.00000144     -3800.0272532054 -6.51E-06
    15 OT DIIS     0.15E+00    1.4     0.00000110     -3800.0272563481 -3.14E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000631       -0.0000000631
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000637
  Total charge density g-space grids:          -0.0000000637

  Overlap energy of the core charge distribution:               0.00001352108589
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.82411535319125
  Hartree energy:                                            4106.27599020489379
  Exchange-correlation energy:                               -928.65329104526904

  Total energy:                                             -3800.02725634807575

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3800.0272563481

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000077     -3800.0272588892 -2.54E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000631       -0.0000000631
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000637
  Total charge density g-space grids:          -0.0000000637

  Overlap energy of the core charge distribution:               0.00001352108589
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.82466264244704
  Hartree energy:                                            4106.27555688888242
  Exchange-correlation energy:                               -928.65340755961074

  Total energy:                                             -3800.02725888917303

  outer SCF iter =    2 RMS gradient =   0.77E-06 energy =      -3800.0272588892
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.027258889173027

 MD| ***************************************************************************
 MD| Step number                                                           21236
 MD| Time [fs]                                                      10618.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.551375            21.133654
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002725889E+04  -0.379999263805E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238057     -3794.8425172876 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137185     -3797.8593416969 -3.02E+00
     3 OT DIIS     0.15E+00    1.4     0.00054363     -3799.4899544427 -1.63E+00
     4 OT DIIS     0.15E+00    1.4     0.00030005     -3799.8310339948 -3.41E-01
     5 OT DIIS     0.15E+00    1.4     0.00017679     -3799.9647808596 -1.34E-01
     6 OT DIIS     0.15E+00    1.4     0.00009410     -3800.0218730038 -5.71E-02
     7 OT DIIS     0.15E+00    1.4     0.00005186     -3800.0377038421 -1.58E-02
     8 OT DIIS     0.15E+00    1.4     0.00002713     -3800.0426754614 -4.97E-03
     9 OT DIIS     0.15E+00    1.4     0.00001430     -3800.0440563048 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000929     -3800.0443794647 -3.23E-04
    11 OT DIIS     0.15E+00    1.4     0.00000532     -3800.0445452075 -1.66E-04
    12 OT DIIS     0.15E+00    1.4     0.00000317     -3800.0446021526 -5.69E-05
    13 OT DIIS     0.15E+00    1.4     0.00000221     -3800.0446199207 -1.78E-05
    14 OT DIIS     0.15E+00    1.4     0.00000160     -3800.0446284900 -8.57E-06
    15 OT DIIS     0.15E+00    1.4     0.00000122     -3800.0446328574 -4.37E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1779.9999999331        0.0000000669
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000662
  Total charge density g-space grids:           0.0000000662

  Overlap energy of the core charge distribution:               0.00001444743078
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.12351871021247
  Hartree energy:                                            4106.77633664297900
  Exchange-correlation energy:                               -928.47041827608416

  Total energy:                                             -3800.04463285744077

  outer SCF iter =    1 RMS gradient =   0.12E-05 energy =      -3800.0446328574

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000087     -3800.0446361767 -3.32E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1779.9999999331        0.0000000669
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000662
  Total charge density g-space grids:           0.0000000662

  Overlap energy of the core charge distribution:               0.00001444743078
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.12362295046842
  Hartree energy:                                            4106.77624686987292
  Exchange-correlation energy:                               -928.47043606253305

  Total energy:                                             -3800.04463617673900

  outer SCF iter =    2 RMS gradient =   0.87E-06 energy =      -3800.0446361767
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.044636176739004

 MD| ***************************************************************************
 MD| Step number                                                           21244
 MD| Time [fs]                                                      10622.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.195468            21.143395
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004463618E+04  -0.379999276275E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00235529     -3794.9016491918 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00136273     -3797.8583049333 -2.96E+00
     3 OT DIIS     0.15E+00    1.4     0.00054192     -3799.4762549456 -1.62E+00
     4 OT DIIS     0.15E+00    1.4     0.00030091     -3799.8158553936 -3.40E-01
     5 OT DIIS     0.15E+00    1.4     0.00017458     -3799.9533263454 -1.37E-01
     6 OT DIIS     0.15E+00    1.4     0.00009174     -3800.0098067526 -5.65E-02
     7 OT DIIS     0.15E+00    1.4     0.00005068     -3800.0248188493 -1.50E-02
     8 OT DIIS     0.15E+00    1.4     0.00002659     -3800.0295460058 -4.73E-03
     9 OT DIIS     0.15E+00    1.4     0.00001384     -3800.0308688928 -1.32E-03
    10 OT DIIS     0.15E+00    1.4     0.00000867     -3800.0311762978 -3.07E-04
    11 OT DIIS     0.15E+00    1.4     0.00000462     -3800.0313197312 -1.43E-04
    12 OT DIIS     0.15E+00    1.4     0.00000307     -3800.0313530944 -3.34E-05
    13 OT DIIS     0.15E+00    1.4     0.00000168     -3800.0313707144 -1.76E-05
    14 OT DIIS     0.15E+00    1.4     0.00000112     -3800.0313748324 -4.12E-06
    15 OT DIIS     0.15E+00    1.4     0.00000081     -3800.0313764768 -1.64E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999938        0.0000000062
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000056
  Total charge density g-space grids:           0.0000000056

  Overlap energy of the core charge distribution:               0.00001031266559
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.66121163048047
  Hartree energy:                                            4106.39867696787678
  Exchange-correlation energy:                               -928.61719100582081

  Total energy:                                             -3800.03137647677613

  outer SCF iter =    1 RMS gradient =   0.81E-06 energy =      -3800.0313764768
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.031376476776131

 MD| ***************************************************************************
 MD| Step number                                                           21252
 MD| Time [fs]                                                      10626.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.755342            21.149541
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003137648E+04  -0.379999285360E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00233456     -3794.9542766259 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00135486     -3797.8632569757 -2.91E+00
     3 OT DIIS     0.15E+00    1.4     0.00053722     -3799.4671968096 -1.60E+00
     4 OT DIIS     0.15E+00    1.4     0.00029915     -3799.8008481436 -3.34E-01
     5 OT DIIS     0.15E+00    1.4     0.00017419     -3799.9362489921 -1.35E-01
     6 OT DIIS     0.15E+00    1.4     0.00009153     -3799.9923932725 -5.61E-02
     7 OT DIIS     0.15E+00    1.4     0.00005046     -3800.0073227385 -1.49E-02
     8 OT DIIS     0.15E+00    1.4     0.00002642     -3800.0119952243 -4.67E-03
     9 OT DIIS     0.15E+00    1.4     0.00001377     -3800.0133000201 -1.30E-03
    10 OT DIIS     0.15E+00    1.4     0.00000876     -3800.0135991931 -2.99E-04
    11 OT DIIS     0.15E+00    1.4     0.00000471     -3800.0137456809 -1.46E-04
    12 OT DIIS     0.15E+00    1.4     0.00000296     -3800.0137835463 -3.79E-05
    13 OT DIIS     0.15E+00    1.4     0.00000185     -3800.0137983545 -1.48E-05
    14 OT DIIS     0.15E+00    1.4     0.00000123     -3800.0138035925 -5.24E-06
    15 OT DIIS     0.15E+00    1.4     0.00000092     -3800.0138055973 -2.00E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000136       -0.0000000136
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000143
  Total charge density g-space grids:          -0.0000000143

  Overlap energy of the core charge distribution:               0.00000971016678
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.63406608767582
  Hartree energy:                                            4107.15193481207825
  Exchange-correlation energy:                               -928.32573182528040

  Total energy:                                             -3800.01380559733707

  outer SCF iter =    1 RMS gradient =   0.92E-06 energy =      -3800.0138055973
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.013805597337068

 MD| ***************************************************************************
 MD| Step number                                                           21260
 MD| Time [fs]                                                      10630.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.326854            21.154569
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001380560E+04  -0.379999290199E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240254     -3794.7147038524 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138411     -3797.7871804265 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00054630     -3799.4458538672 -1.66E+00
     4 OT DIIS     0.15E+00    1.4     0.00030510     -3799.7874090307 -3.42E-01
     5 OT DIIS     0.15E+00    1.4     0.00018056     -3799.9251028823 -1.38E-01
     6 OT DIIS     0.15E+00    1.4     0.00009440     -3799.9852437843 -6.01E-02
     7 OT DIIS     0.15E+00    1.4     0.00005192     -3800.0010666596 -1.58E-02
     8 OT DIIS     0.15E+00    1.4     0.00002714     -3800.0060058717 -4.94E-03
     9 OT DIIS     0.15E+00    1.4     0.00001411     -3800.0073797510 -1.37E-03
    10 OT DIIS     0.15E+00    1.4     0.00000895     -3800.0076941909 -3.14E-04
    11 OT DIIS     0.15E+00    1.4     0.00000490     -3800.0078452587 -1.51E-04
    12 OT DIIS     0.15E+00    1.4     0.00000293     -3800.0078887041 -4.34E-05
    13 OT DIIS     0.15E+00    1.4     0.00000186     -3800.0079031163 -1.44E-05
    14 OT DIIS     0.15E+00    1.4     0.00000128     -3800.0079083073 -5.19E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0079106414 -2.33E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999452        0.0000000548
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000541
  Total charge density g-space grids:           0.0000000541

  Overlap energy of the core charge distribution:               0.00001336525571
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.03371142591004
  Hartree energy:                                            4106.14914557596421
  Exchange-correlation energy:                               -928.71669662654074

  Total energy:                                             -3800.00791064138912

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0079106414
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.007910641389117

 MD| ***************************************************************************
 MD| Step number                                                           21268
 MD| Time [fs]                                                      10634.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.144406            21.161349
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000791064E+04  -0.379999293602E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00251625     -3794.1789082149 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00145722     -3797.5554830751 -3.38E+00
     3 OT DIIS     0.15E+00    1.4     0.00057568     -3799.4060428203 -1.85E+00
     4 OT DIIS     0.15E+00    1.4     0.00031995     -3799.7878808384 -3.82E-01
     5 OT DIIS     0.15E+00    1.4     0.00018508     -3799.9431648402 -1.55E-01
     6 OT DIIS     0.15E+00    1.4     0.00009679     -3800.0063619414 -6.32E-02
     7 OT DIIS     0.15E+00    1.4     0.00005365     -3800.0229073888 -1.65E-02
     8 OT DIIS     0.15E+00    1.4     0.00002820     -3800.0281602017 -5.25E-03
     9 OT DIIS     0.15E+00    1.4     0.00001470     -3800.0296418269 -1.48E-03
    10 OT DIIS     0.15E+00    1.4     0.00000918     -3800.0299879341 -3.46E-04
    11 OT DIIS     0.15E+00    1.4     0.00000492     -3800.0301480110 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000319     -3800.0301868430 -3.88E-05
    13 OT DIIS     0.15E+00    1.4     0.00000186     -3800.0302047505 -1.79E-05
    14 OT DIIS     0.15E+00    1.4     0.00000119     -3800.0302099862 -5.24E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0302117708 -1.78E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999389        0.0000000611
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000605
  Total charge density g-space grids:           0.0000000605

  Overlap energy of the core charge distribution:               0.00001284541881
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.64749061651401
  Hartree energy:                                            4107.12347866668551
  Exchange-correlation energy:                               -928.32710951743616

  Total energy:                                             -3800.03021177079518

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0302117708
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.030211770795177

 MD| ***************************************************************************
 MD| Step number                                                           21276
 MD| Time [fs]                                                      10638.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.287642            21.166084
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003021177E+04  -0.379999301904E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00255270     -3794.0568778287 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00147449     -3797.5286778297 -3.47E+00
     3 OT DIIS     0.15E+00    1.4     0.00058385     -3799.4171406525 -1.89E+00
     4 OT DIIS     0.15E+00    1.4     0.00032490     -3799.8085430910 -3.91E-01
     5 OT DIIS     0.15E+00    1.4     0.00019213     -3799.9643554256 -1.56E-01
     6 OT DIIS     0.15E+00    1.4     0.00010030     -3800.0324081436 -6.81E-02
     7 OT DIIS     0.15E+00    1.4     0.00005492     -3800.0503054433 -1.79E-02
     8 OT DIIS     0.15E+00    1.4     0.00002861     -3800.0558434404 -5.54E-03
     9 OT DIIS     0.15E+00    1.4     0.00001491     -3800.0573660671 -1.52E-03
    10 OT DIIS     0.15E+00    1.4     0.00000938     -3800.0577187431 -3.53E-04
    11 OT DIIS     0.15E+00    1.4     0.00000505     -3800.0578846740 -1.66E-04
    12 OT DIIS     0.15E+00    1.4     0.00000306     -3800.0579290366 -4.44E-05
    13 OT DIIS     0.15E+00    1.4     0.00000185     -3800.0579447706 -1.57E-05
    14 OT DIIS     0.15E+00    1.4     0.00000123     -3800.0579495989 -4.83E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0579515456 -1.95E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000750       -0.0000000750
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000756
  Total charge density g-space grids:          -0.0000000756

  Overlap energy of the core charge distribution:               0.00001103746102
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.14617334213835
  Hartree energy:                                            4106.75178777708607
  Exchange-correlation energy:                               -928.48183932031168

  Total energy:                                             -3800.05795154560519

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0579515456
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.057951545605192

 MD| ***************************************************************************
 MD| Step number                                                           21284
 MD| Time [fs]                                                      10642.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.873236            21.172008
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005795155E+04  -0.379999316113E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241900     -3794.6312788822 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140088     -3797.7527937065 -3.12E+00
     3 OT DIIS     0.15E+00    1.4     0.00055428     -3799.4627436433 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00030914     -3799.8179298231 -3.55E-01
     5 OT DIIS     0.15E+00    1.4     0.00018027     -3799.9621891915 -1.44E-01
     6 OT DIIS     0.15E+00    1.4     0.00009533     -3800.0217737998 -5.96E-02
     7 OT DIIS     0.15E+00    1.4     0.00005283     -3800.0378519003 -1.61E-02
     8 OT DIIS     0.15E+00    1.4     0.00002788     -3800.0429591625 -5.11E-03
     9 OT DIIS     0.15E+00    1.5     0.00001462     -3800.0444101476 -1.45E-03
    10 OT DIIS     0.15E+00    1.4     0.00000919     -3800.0447540349 -3.44E-04
    11 OT DIIS     0.15E+00    1.4     0.00000513     -3800.0449121282 -1.58E-04
    12 OT DIIS     0.15E+00    1.4     0.00000287     -3800.0449636195 -5.15E-05
    13 OT DIIS     0.15E+00    1.4     0.00000192     -3800.0449768290 -1.32E-05
    14 OT DIIS     0.15E+00    1.4     0.00000129     -3800.0449827302 -5.90E-06
    15 OT DIIS     0.15E+00    1.4     0.00000093     -3800.0449852223 -2.49E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001474       -0.0000001474
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001481
  Total charge density g-space grids:          -0.0000001481

  Overlap energy of the core charge distribution:               0.00001161593107
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.49177327762845
  Hartree energy:                                            4106.51101138948343
  Exchange-correlation energy:                               -928.57369712335026

  Total energy:                                             -3800.04498522228459

  outer SCF iter =    1 RMS gradient =   0.93E-06 energy =      -3800.0449852223
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.044985222284595

 MD| ***************************************************************************
 MD| Step number                                                           21292
 MD| Time [fs]                                                      10646.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.773935            21.177604
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004498522E+04  -0.379999327258E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00229704     -3795.1382103881 -3.80E+03
     2 OT DIIS     0.15E+00    1.4     0.00132958     -3797.9511986920 -2.81E+00
     3 OT DIIS     0.15E+00    1.4     0.00052578     -3799.4914892100 -1.54E+00
     4 OT DIIS     0.15E+00    1.4     0.00029262     -3799.8102517090 -3.19E-01
     5 OT DIIS     0.15E+00    1.4     0.00016799     -3799.9410919117 -1.31E-01
     6 OT DIIS     0.15E+00    1.4     0.00008840     -3799.9930828179 -5.20E-02
     7 OT DIIS     0.15E+00    1.4     0.00004897     -3800.0069523984 -1.39E-02
     8 OT DIIS     0.15E+00    1.4     0.00002562     -3800.0113742379 -4.42E-03
     9 OT DIIS     0.15E+00    1.4     0.00001328     -3800.0126109281 -1.24E-03
    10 OT DIIS     0.15E+00    1.4     0.00000835     -3800.0128930730 -2.82E-04
    11 OT DIIS     0.15E+00    1.4     0.00000449     -3800.0130254533 -1.32E-04
    12 OT DIIS     0.15E+00    1.4     0.00000299     -3800.0130570184 -3.16E-05
    13 OT DIIS     0.15E+00    1.4     0.00000162     -3800.0130740731 -1.71E-05
    14 OT DIIS     0.15E+00    1.4     0.00000108     -3800.0130780396 -3.97E-06
    15 OT DIIS     0.15E+00    1.4     0.00000080     -3800.0130795852 -1.55E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001065       -0.0000001065
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001072
  Total charge density g-space grids:          -0.0000001072

  Overlap energy of the core charge distribution:               0.00001465219486
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.40001747214592
  Hartree energy:                                            4107.30605329963873
  Exchange-correlation energy:                               -928.24508062717177

  Total energy:                                             -3800.01307958517100

  outer SCF iter =    1 RMS gradient =   0.80E-06 energy =      -3800.0130795852
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.013079585170999

 MD| ***************************************************************************
 MD| Step number                                                           21300
 MD| Time [fs]                                                      10650.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.695021            21.182926
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001307959E+04  -0.379999331445E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240000     -3794.7546458966 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137986     -3797.8173625898 -3.06E+00
     3 OT DIIS     0.15E+00    1.4     0.00054603     -3799.4623147002 -1.64E+00
     4 OT DIIS     0.15E+00    1.4     0.00030345     -3799.8030148108 -3.41E-01
     5 OT DIIS     0.15E+00    1.4     0.00017861     -3799.9393769735 -1.36E-01
     6 OT DIIS     0.15E+00    1.4     0.00009281     -3799.9983368752 -5.90E-02
     7 OT DIIS     0.15E+00    1.4     0.00005080     -3800.0136391948 -1.53E-02
     8 OT DIIS     0.15E+00    1.4     0.00002647     -3800.0183635625 -4.72E-03
     9 OT DIIS     0.15E+00    1.4     0.00001363     -3800.0196700049 -1.31E-03
    10 OT DIIS     0.15E+00    1.4     0.00000866     -3800.0199605816 -2.91E-04
    11 OT DIIS     0.15E+00    1.4     0.00000469     -3800.0201017690 -1.41E-04
    12 OT DIIS     0.15E+00    1.4     0.00000295     -3800.0201389487 -3.72E-05
    13 OT DIIS     0.15E+00    1.4     0.00000173     -3800.0201544633 -1.55E-05
    14 OT DIIS     0.15E+00    1.4     0.00000118     -3800.0201587317 -4.27E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0201606000 -1.87E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998849        0.0000001151
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001145
  Total charge density g-space grids:           0.0000001145

  Overlap energy of the core charge distribution:               0.00001467406618
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.66305289842330
  Hartree energy:                                            4105.67691209428813
  Exchange-correlation energy:                               -928.88605588484097

  Total energy:                                             -3800.02016060004189

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0201606000
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.020160600041891

 MD| ***************************************************************************
 MD| Step number                                                           21308
 MD| Time [fs]                                                      10654.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.571039            21.187891
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002016060E+04  -0.379999337027E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00254312     -3794.0575887766 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00146996     -3797.5044310135 -3.45E+00
     3 OT DIIS     0.15E+00    1.4     0.00058085     -3799.3825721827 -1.88E+00
     4 OT DIIS     0.15E+00    1.4     0.00032170     -3799.7708471186 -3.88E-01
     5 OT DIIS     0.15E+00    1.4     0.00018876     -3799.9252535099 -1.54E-01
     6 OT DIIS     0.15E+00    1.4     0.00009948     -3799.9907132078 -6.55E-02
     7 OT DIIS     0.15E+00    1.4     0.00005470     -3800.0083700159 -1.77E-02
     8 OT DIIS     0.15E+00    1.4     0.00002853     -3800.0138767239 -5.51E-03
     9 OT DIIS     0.15E+00    1.4     0.00001479     -3800.0153972567 -1.52E-03
    10 OT DIIS     0.15E+00    1.4     0.00000936     -3800.0157412809 -3.44E-04
    11 OT DIIS     0.15E+00    1.4     0.00000506     -3800.0159062833 -1.65E-04
    12 OT DIIS     0.15E+00    1.4     0.00000303     -3800.0159517417 -4.55E-05
    13 OT DIIS     0.15E+00    1.4     0.00000189     -3800.0159668526 -1.51E-05
    14 OT DIIS     0.15E+00    1.4     0.00000123     -3800.0159721830 -5.33E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0159741186 -1.94E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999205        0.0000000795
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000789
  Total charge density g-space grids:           0.0000000789

  Overlap energy of the core charge distribution:               0.00001001452567
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.79065984998124
  Hartree energy:                                            4107.75775666593836
  Exchange-correlation energy:                               -928.09031626707565

  Total energy:                                             -3800.01597411860803

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0159741186
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.015974118608028

 MD| ***************************************************************************
 MD| Step number                                                           21316
 MD| Time [fs]                                                      10658.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.946406            21.193532
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001597412E+04  -0.379999341649E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00253398     -3794.1224748528 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00146282     -3797.5416471882 -3.42E+00
     3 OT DIIS     0.15E+00    1.4     0.00058053     -3799.3999916740 -1.86E+00
     4 OT DIIS     0.15E+00    1.4     0.00032356     -3799.7863279805 -3.86E-01
     5 OT DIIS     0.15E+00    1.4     0.00019090     -3799.9414125423 -1.55E-01
     6 OT DIIS     0.15E+00    1.4     0.00009974     -3800.0089573309 -6.75E-02
     7 OT DIIS     0.15E+00    1.4     0.00005473     -3800.0267803294 -1.78E-02
     8 OT DIIS     0.15E+00    1.4     0.00002853     -3800.0323343812 -5.55E-03
     9 OT DIIS     0.15E+00    1.4     0.00001479     -3800.0338709330 -1.54E-03
    10 OT DIIS     0.15E+00    1.4     0.00000934     -3800.0342209322 -3.50E-04
    11 OT DIIS     0.15E+00    1.4     0.00000504     -3800.0343862705 -1.65E-04
    12 OT DIIS     0.15E+00    1.4     0.00000330     -3800.0344273437 -4.11E-05
    13 OT DIIS     0.15E+00    1.4     0.00000173     -3800.0344485209 -2.12E-05
    14 OT DIIS     0.15E+00    1.4     0.00000119     -3800.0344528215 -4.30E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0344547091 -1.89E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001111       -0.0000001111
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001117
  Total charge density g-space grids:          -0.0000001117

  Overlap energy of the core charge distribution:               0.00001145516663
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.84986641426804
  Hartree energy:                                            4106.27639456091129
  Exchange-correlation energy:                               -928.68664275746107

  Total energy:                                             -3800.03445470909401

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0344547091
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.034454709094007

 MD| ***************************************************************************
 MD| Step number                                                           21324
 MD| Time [fs]                                                      10662.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.969130            21.199117
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003445471E+04  -0.379999349906E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240088     -3794.6947055047 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138450     -3797.7644675042 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00054694     -3799.4255884996 -1.66E+00
     4 OT DIIS     0.15E+00    1.4     0.00030556     -3799.7699070695 -3.44E-01
     5 OT DIIS     0.15E+00    1.4     0.00017787     -3799.9112893014 -1.41E-01
     6 OT DIIS     0.15E+00    1.4     0.00009392     -3799.9693653284 -5.81E-02
     7 OT DIIS     0.15E+00    1.4     0.00005246     -3799.9848656847 -1.55E-02
     8 OT DIIS     0.15E+00    1.4     0.00002797     -3799.9898625024 -5.00E-03
     9 OT DIIS     0.15E+00    1.4     0.00001478     -3799.9913160523 -1.45E-03
    10 OT DIIS     0.15E+00    1.4     0.00000905     -3799.9916765231 -3.60E-04
    11 OT DIIS     0.15E+00    1.4     0.00000506     -3799.9918280075 -1.51E-04
    12 OT DIIS     0.15E+00    1.4     0.00000270     -3799.9918787256 -5.07E-05
    13 OT DIIS     0.15E+00    1.4     0.00000179     -3799.9918900246 -1.13E-05
    14 OT DIIS     0.15E+00    1.4     0.00000115     -3799.9918951094 -5.08E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3799.9918971206 -2.01E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000080       -0.0000000080
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000086
  Total charge density g-space grids:          -0.0000000086

  Overlap energy of the core charge distribution:               0.00001628359455
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.94922465439140
  Hartree energy:                                            4106.96324547212862
  Exchange-correlation energy:                               -928.43029914870431

  Total energy:                                             -3799.99189712056750

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3799.9918971206
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.991897120567501

 MD| ***************************************************************************
 MD| Step number                                                           21332
 MD| Time [fs]                                                      10666.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.713304            21.204095
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999189712E+04  -0.379999349589E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240327     -3794.6843505460 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138257     -3797.7557268762 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00054672     -3799.4085912614 -1.65E+00
     4 OT DIIS     0.15E+00    1.4     0.00030608     -3799.7499986999 -3.41E-01
     5 OT DIIS     0.15E+00    1.4     0.00017964     -3799.8904186862 -1.40E-01
     6 OT DIIS     0.15E+00    1.4     0.00009391     -3799.9505144269 -6.01E-02
     7 OT DIIS     0.15E+00    1.4     0.00005153     -3799.9663439233 -1.58E-02
     8 OT DIIS     0.15E+00    1.4     0.00002692     -3799.9712481608 -4.90E-03
     9 OT DIIS     0.15E+00    1.4     0.00001407     -3799.9726080323 -1.36E-03
    10 OT DIIS     0.15E+00    1.4     0.00000870     -3799.9729341497 -3.26E-04
    11 OT DIIS     0.15E+00    1.4     0.00000482     -3799.9730755117 -1.41E-04
    12 OT DIIS     0.15E+00    1.4     0.00000319     -3799.9731135105 -3.80E-05
    13 OT DIIS     0.15E+00    1.4     0.00000168     -3799.9731341375 -2.06E-05
    14 OT DIIS     0.15E+00    1.4     0.00000117     -3799.9731384590 -4.32E-06
    15 OT DIIS     0.15E+00    1.4     0.00000087     -3799.9731404647 -2.01E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998578        0.0000001422
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001416
  Total charge density g-space grids:           0.0000001416

  Overlap energy of the core charge distribution:               0.00001272363273
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.33539269333278
  Hartree energy:                                            4107.41124899888018
  Exchange-correlation energy:                               -928.24571049856945

  Total energy:                                             -3799.97314046470274

  outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -3799.9731404647
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.973140464702738

 MD| ***************************************************************************
 MD| Step number                                                           21340
 MD| Time [fs]                                                      10670.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.467682            21.208508
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379997314046E+04  -0.379999345621E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00254925     -3794.0583947412 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00146573     -3797.5146032649 -3.46E+00
     3 OT DIIS     0.15E+00    1.4     0.00058129     -3799.3700888115 -1.86E+00
     4 OT DIIS     0.15E+00    1.4     0.00032422     -3799.7571899769 -3.87E-01
     5 OT DIIS     0.15E+00    1.4     0.00019297     -3799.9122715125 -1.55E-01
     6 OT DIIS     0.15E+00    1.4     0.00010142     -3799.9811734056 -6.89E-02
     7 OT DIIS     0.15E+00    1.4     0.00005546     -3799.9996309376 -1.85E-02
     8 OT DIIS     0.15E+00    1.4     0.00002902     -3800.0052840553 -5.65E-03
     9 OT DIIS     0.15E+00    1.4     0.00001515     -3800.0068517354 -1.57E-03
    10 OT DIIS     0.15E+00    1.4     0.00000956     -3800.0072166444 -3.65E-04
    11 OT DIIS     0.15E+00    1.4     0.00000529     -3800.0073877145 -1.71E-04
    12 OT DIIS     0.15E+00    1.4     0.00000298     -3800.0074412021 -5.35E-05
    13 OT DIIS     0.15E+00    1.4     0.00000190     -3800.0074558487 -1.46E-05
    14 OT DIIS     0.15E+00    1.4     0.00000129     -3800.0074611364 -5.29E-06
    15 OT DIIS     0.15E+00    1.4     0.00000092     -3800.0074635379 -2.40E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998433        0.0000001567
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001561
  Total charge density g-space grids:           0.0000001561

  Overlap energy of the core charge distribution:               0.00001126835118
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.18193438305207
  Hartree energy:                                            4106.05404452124367
  Exchange-correlation energy:                               -928.76936932852357

  Total energy:                                             -3800.00746353785416

  outer SCF iter =    1 RMS gradient =   0.92E-06 energy =      -3800.0074635379
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.007463537854164

 MD| ***************************************************************************
 MD| Step number                                                           21348
 MD| Time [fs]                                                      10674.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.648990            21.213192
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000746354E+04  -0.379999348310E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00256303     -3793.9697686546 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00148166     -3797.4709739137 -3.50E+00
     3 OT DIIS     0.15E+00    1.4     0.00058864     -3799.3803588684 -1.91E+00
     4 OT DIIS     0.15E+00    1.4     0.00032768     -3799.7811527616 -4.01E-01
     5 OT DIIS     0.15E+00    1.4     0.00019264     -3799.9422743212 -1.61E-01
     6 OT DIIS     0.15E+00    1.4     0.00010176     -3800.0108209219 -6.85E-02
     7 OT DIIS     0.15E+00    1.4     0.00005595     -3800.0293492948 -1.85E-02
     8 OT DIIS     0.15E+00    1.4     0.00002908     -3800.0351297609 -5.78E-03
     9 OT DIIS     0.15E+00    1.4     0.00001495     -3800.0367080354 -1.58E-03
    10 OT DIIS     0.15E+00    1.4     0.00000946     -3800.0370565321 -3.48E-04
    11 OT DIIS     0.15E+00    1.4     0.00000513     -3800.0372230993 -1.67E-04
    12 OT DIIS     0.15E+00    1.4     0.00000296     -3800.0372713762 -4.83E-05
    13 OT DIIS     0.15E+00    1.4     0.00000188     -3800.0372855181 -1.41E-05
    14 OT DIIS     0.15E+00    1.4     0.00000124     -3800.0372906758 -5.16E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0372926915 -2.02E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999092        0.0000000908
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000902
  Total charge density g-space grids:           0.0000000902

  Overlap energy of the core charge distribution:               0.00001144945561
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.29188428792395
  Hartree energy:                                            4108.10844376470050
  Exchange-correlation energy:                               -927.96354781159289

  Total energy:                                             -3800.03729269149017

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0372926915
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.037292691490165

 MD| ***************************************************************************
 MD| Step number                                                           21356
 MD| Time [fs]                                                      10678.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.593293            21.217691
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003729269E+04  -0.379999356591E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239086     -3794.7719917987 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138334     -3797.8181087379 -3.05E+00
     3 OT DIIS     0.15E+00    1.4     0.00055105     -3799.4860118127 -1.67E+00
     4 OT DIIS     0.15E+00    1.4     0.00030615     -3799.8370109377 -3.51E-01
     5 OT DIIS     0.15E+00    1.4     0.00017707     -3799.9792629231 -1.42E-01
     6 OT DIIS     0.15E+00    1.4     0.00009307     -3800.0373648953 -5.81E-02
     7 OT DIIS     0.15E+00    1.4     0.00005123     -3800.0528319846 -1.55E-02
     8 OT DIIS     0.15E+00    1.4     0.00002674     -3800.0576787859 -4.85E-03
     9 OT DIIS     0.15E+00    1.4     0.00001390     -3800.0590194208 -1.34E-03
    10 OT DIIS     0.15E+00    1.4     0.00000859     -3800.0593366315 -3.17E-04
    11 OT DIIS     0.15E+00    1.4     0.00000471     -3800.0594751412 -1.39E-04
    12 OT DIIS     0.15E+00    1.4     0.00000315     -3800.0595102426 -3.51E-05
    13 OT DIIS     0.15E+00    1.4     0.00000161     -3800.0595303616 -2.01E-05
    14 OT DIIS     0.15E+00    1.4     0.00000109     -3800.0595343337 -3.97E-06
    15 OT DIIS     0.15E+00    1.4     0.00000079     -3800.0595360523 -1.72E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998573        0.0000001427
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001420
  Total charge density g-space grids:           0.0000001420

  Overlap energy of the core charge distribution:               0.00001419002274
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.46307201439777
  Hartree energy:                                            4106.53358438701616
  Exchange-correlation energy:                               -928.58212226176408

  Total energy:                                             -3800.05953605230479

  outer SCF iter =    1 RMS gradient =   0.79E-06 energy =      -3800.0595360523
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.059536052304793

 MD| ***************************************************************************
 MD| Step number                                                           21364
 MD| Time [fs]                                                      10682.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.523939            21.221986
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005953605E+04  -0.379999368876E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00230014     -3795.1620359257 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00132433     -3797.9773370086 -2.82E+00
     3 OT DIIS     0.15E+00    1.4     0.00052360     -3799.4952913154 -1.52E+00
     4 OT DIIS     0.15E+00    1.4     0.00029092     -3799.8108494725 -3.16E-01
     5 OT DIIS     0.15E+00    1.4     0.00016805     -3799.9392580292 -1.28E-01
     6 OT DIIS     0.15E+00    1.4     0.00008815     -3799.9911320671 -5.19E-02
     7 OT DIIS     0.15E+00    1.4     0.00004868     -3800.0048009045 -1.37E-02
     8 OT DIIS     0.15E+00    1.4     0.00002557     -3800.0091112703 -4.31E-03
     9 OT DIIS     0.15E+00    1.4     0.00001313     -3800.0103351600 -1.22E-03
    10 OT DIIS     0.15E+00    1.4     0.00000838     -3800.0106035798 -2.68E-04
    11 OT DIIS     0.15E+00    1.4     0.00000465     -3800.0107346656 -1.31E-04
    12 OT DIIS     0.15E+00    1.4     0.00000268     -3800.0107757679 -4.11E-05
    13 OT DIIS     0.15E+00    1.4     0.00000177     -3800.0107875750 -1.18E-05
    14 OT DIIS     0.15E+00    1.4     0.00000122     -3800.0107925045 -4.93E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0107946849 -2.18E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999858        0.0000000142
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000136
  Total charge density g-space grids:           0.0000000136

  Overlap energy of the core charge distribution:               0.00001287503622
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.11771402724298
  Hartree energy:                                            4106.83741947831186
  Exchange-correlation energy:                               -928.49185668356006

  Total energy:                                             -3800.01079468494709

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0107946849
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.010794684947086

 MD| ***************************************************************************
 MD| Step number                                                           21372
 MD| Time [fs]                                                      10686.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.577820            21.226308
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001079468E+04  -0.379999372015E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00246417     -3794.3860032318 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142222     -3797.6191755791 -3.23E+00
     3 OT DIIS     0.15E+00    1.4     0.00056284     -3799.3752244893 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031501     -3799.7380441953 -3.63E-01
     5 OT DIIS     0.15E+00    1.4     0.00018387     -3799.8875999257 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009583     -3799.9506051284 -6.30E-02
     7 OT DIIS     0.15E+00    1.4     0.00005283     -3799.9670096422 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002768     -3799.9721570249 -5.15E-03
     9 OT DIIS     0.15E+00    1.4     0.00001437     -3799.9735924568 -1.44E-03
    10 OT DIIS     0.15E+00    1.4     0.00000874     -3799.9739350525 -3.43E-04
    11 OT DIIS     0.15E+00    1.4     0.00000480     -3799.9740755069 -1.40E-04
    12 OT DIIS     0.15E+00    1.4     0.00000313     -3799.9741125455 -3.70E-05
    13 OT DIIS     0.15E+00    1.4     0.00000161     -3799.9741318307 -1.93E-05
    14 OT DIIS     0.15E+00    1.4     0.00000109     -3799.9741356414 -3.81E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3799.9741373256 -1.68E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001022       -0.0000001022
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001028
  Total charge density g-space grids:          -0.0000001028

  Overlap energy of the core charge distribution:               0.00001058614374
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.18423101516873
  Hartree energy:                                            4107.52481031129992
  Exchange-correlation energy:                               -928.20910485624768

  Total energy:                                             -3799.97413732561381

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3799.9741373256
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.974137325613810

 MD| ***************************************************************************
 MD| Step number                                                           21380
 MD| Time [fs]                                                      10690.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.962478            21.231256
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379997413733E+04  -0.379999368474E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00261346     -3793.7093870040 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00150966     -3797.3487321397 -3.64E+00
     3 OT DIIS     0.15E+00    1.4     0.00059757     -3799.3277890922 -1.98E+00
     4 OT DIIS     0.15E+00    1.4     0.00033418     -3799.7380055478 -4.10E-01
     5 OT DIIS     0.15E+00    1.4     0.00019670     -3799.9051470268 -1.67E-01
     6 OT DIIS     0.15E+00    1.4     0.00010408     -3799.9764235601 -7.13E-02
     7 OT DIIS     0.15E+00    1.4     0.00005748     -3799.9957705572 -1.93E-02
     8 OT DIIS     0.15E+00    1.4     0.00003014     -3800.0018514568 -6.08E-03
     9 OT DIIS     0.15E+00    1.4     0.00001584     -3800.0035468435 -1.70E-03
    10 OT DIIS     0.15E+00    1.4     0.00001001     -3800.0039499330 -4.03E-04
    11 OT DIIS     0.15E+00    1.4     0.00000563     -3800.0041395398 -1.90E-04
    12 OT DIIS     0.15E+00    1.4     0.00000340     -3800.0041994471 -5.99E-05
    13 OT DIIS     0.15E+00    1.4     0.00000229     -3800.0042189590 -1.95E-05
    14 OT DIIS     0.15E+00    1.4     0.00000159     -3800.0042278945 -8.94E-06
    15 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0042318055 -3.91E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000352       -0.0000000352
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000358
  Total charge density g-space grids:          -0.0000000358

  Overlap energy of the core charge distribution:               0.00001337734990
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.04706604873945
  Hartree energy:                                            4106.15469198927985
  Exchange-correlation energy:                               -928.73191883887728

  Total energy:                                             -3800.00423180548660

  outer SCF iter =    1 RMS gradient =   0.12E-05 energy =      -3800.0042318055

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000085     -3800.0042347705 -2.96E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000352       -0.0000000352
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000358
  Total charge density g-space grids:          -0.0000000358

  Overlap energy of the core charge distribution:               0.00001337734990
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.04788636742796
  Hartree energy:                                            4106.15404277869948
  Exchange-correlation energy:                               -928.73209291196827

  Total energy:                                             -3800.00423477046888

  outer SCF iter =    2 RMS gradient =   0.85E-06 energy =      -3800.0042347705
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.004234770468884

 MD| ***************************************************************************
 MD| Step number                                                           21388
 MD| Time [fs]                                                      10694.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.581217            21.239010
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000423477E+04  -0.379999370354E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00257696     -3793.8679639104 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00148855     -3797.4065550856 -3.54E+00
     3 OT DIIS     0.15E+00    1.4     0.00059079     -3799.3307204794 -1.92E+00
     4 OT DIIS     0.15E+00    1.4     0.00032979     -3799.7328790424 -4.02E-01
     5 OT DIIS     0.15E+00    1.4     0.00019456     -3799.8946207071 -1.62E-01
     6 OT DIIS     0.15E+00    1.4     0.00010307     -3799.9637845642 -6.92E-02
     7 OT DIIS     0.15E+00    1.4     0.00005674     -3799.9826832682 -1.89E-02
     8 OT DIIS     0.15E+00    1.4     0.00002956     -3799.9886051862 -5.92E-03
     9 OT DIIS     0.15E+00    1.4     0.00001542     -3799.9902323443 -1.63E-03
    10 OT DIIS     0.15E+00    1.4     0.00000977     -3799.9906095226 -3.77E-04
    11 OT DIIS     0.15E+00    1.4     0.00000552     -3799.9907883477 -1.79E-04
    12 OT DIIS     0.15E+00    1.4     0.00000321     -3799.9908476289 -5.93E-05
    13 OT DIIS     0.15E+00    1.4     0.00000216     -3799.9908651009 -1.75E-05
    14 OT DIIS     0.15E+00    1.4     0.00000150     -3799.9908728790 -7.78E-06
    15 OT DIIS     0.15E+00    1.4     0.00000113     -3799.9908763671 -3.49E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000299       -0.0000000299
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000305
  Total charge density g-space grids:          -0.0000000305

  Overlap energy of the core charge distribution:               0.00001685220698
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.36189752875589
  Hartree energy:                                            4107.37257506355854
  Exchange-correlation energy:                               -928.25128142960330

  Total energy:                                             -3799.99087636706008

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3799.9908763671

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000079     -3799.9908789648 -2.60E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000299       -0.0000000299
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000305
  Total charge density g-space grids:          -0.0000000305

  Overlap energy of the core charge distribution:               0.00001685220698
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.36196877771181
  Hartree energy:                                            4107.37254883929745
  Exchange-correlation energy:                               -928.25132905199075

  Total energy:                                             -3799.99087896475248

  outer SCF iter =    2 RMS gradient =   0.79E-06 energy =      -3799.9908789648
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.990878964752483

 MD| ***************************************************************************
 MD| Step number                                                           21396
 MD| Time [fs]                                                      10698.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.270258            21.246095
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999087896E+04  -0.379999369858E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00242966     -3794.5912971023 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140336     -3797.7346252731 -3.14E+00
     3 OT DIIS     0.15E+00    1.4     0.00055936     -3799.4471848104 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00031106     -3799.8077521577 -3.61E-01
     5 OT DIIS     0.15E+00    1.4     0.00017914     -3799.9548386062 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009361     -3800.0141587127 -5.93E-02
     7 OT DIIS     0.15E+00    1.4     0.00005196     -3800.0296209869 -1.55E-02
     8 OT DIIS     0.15E+00    1.4     0.00002732     -3800.0345533813 -4.93E-03
     9 OT DIIS     0.15E+00    1.4     0.00001422     -3800.0359418825 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000849     -3800.0362815003 -3.40E-04
    11 OT DIIS     0.15E+00    1.4     0.00000458     -3800.0364152345 -1.34E-04
    12 OT DIIS     0.15E+00    1.4     0.00000308     -3800.0364468121 -3.16E-05
    13 OT DIIS     0.15E+00    1.4     0.00000153     -3800.0364654913 -1.87E-05
    14 OT DIIS     0.15E+00    1.4     0.00000097     -3800.0364690298 -3.54E-06

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:      -1779.9999999834        0.0000000166
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000160
  Total charge density g-space grids:           0.0000000160

  Overlap energy of the core charge distribution:               0.00001183123655
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.81724084892994
  Hartree energy:                                            4107.00281229613938
  Exchange-correlation energy:                               -928.38244962408805

  Total energy:                                             -3800.03646902976061

  outer SCF iter =    1 RMS gradient =   0.97E-06 energy =      -3800.0364690298
  outer SCF loop converged in   1 iterations or   14 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.036469029760610

 MD| ***************************************************************************
 MD| Step number                                                           21404
 MD| Time [fs]                                                      10702.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     22.042240            21.247475
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003646903E+04  -0.379999377270E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00233538     -3795.0240964243 -3.80E+03
     2 OT DIIS     0.15E+00    1.4     0.00134537     -3797.9268002051 -2.90E+00
     3 OT DIIS     0.15E+00    1.4     0.00053397     -3799.4943108474 -1.57E+00
     4 OT DIIS     0.15E+00    1.4     0.00029631     -3799.8227443509 -3.28E-01
     5 OT DIIS     0.15E+00    1.4     0.00017392     -3799.9540543946 -1.31E-01
     6 OT DIIS     0.15E+00    1.4     0.00009189     -3800.0096827068 -5.56E-02
     7 OT DIIS     0.15E+00    1.4     0.00005073     -3800.0247304081 -1.50E-02
     8 OT DIIS     0.15E+00    1.4     0.00002658     -3800.0294817803 -4.75E-03
     9 OT DIIS     0.15E+00    1.4     0.00001386     -3800.0308105562 -1.33E-03
    10 OT DIIS     0.15E+00    1.4     0.00000898     -3800.0311115355 -3.01E-04
    11 OT DIIS     0.15E+00    1.4     0.00000510     -3800.0312653703 -1.54E-04
    12 OT DIIS     0.15E+00    1.4     0.00000308     -3800.0313163258 -5.10E-05
    13 OT DIIS     0.15E+00    1.4     0.00000210     -3800.0313330104 -1.67E-05
    14 OT DIIS     0.15E+00    1.4     0.00000152     -3800.0313405170 -7.51E-06
    15 OT DIIS     0.15E+00    1.4     0.00000116     -3800.0313443522 -3.84E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000271       -0.0000000271
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000277
  Total charge density g-space grids:          -0.0000000277

  Overlap energy of the core charge distribution:               0.00001175069920
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.27480440022055
  Hartree energy:                                            4106.68402910550503
  Exchange-correlation energy:                               -928.51610522660735

  Total energy:                                             -3800.03134435216180

  outer SCF iter =    1 RMS gradient =   0.12E-05 energy =      -3800.0313443522

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000082     -3800.0313472437 -2.89E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000271       -0.0000000271
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000277
  Total charge density g-space grids:          -0.0000000277

  Overlap energy of the core charge distribution:               0.00001175069920
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.27501545032828
  Hartree energy:                                            4106.68387923309820
  Exchange-correlation energy:                               -928.51616929588113

  Total energy:                                             -3800.03134724373376

  outer SCF iter =    2 RMS gradient =   0.82E-06 energy =      -3800.0313472437
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.031347243733762

 MD| ***************************************************************************
 MD| Step number                                                           21412
 MD| Time [fs]                                                      10706.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.195030            21.255932
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003134724E+04  -0.379999383693E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236213     -3794.8544172091 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136401     -3797.8264790791 -2.97E+00
     3 OT DIIS     0.15E+00    1.4     0.00054103     -3799.4425272333 -1.62E+00
     4 OT DIIS     0.15E+00    1.4     0.00030227     -3799.7790794501 -3.37E-01
     5 OT DIIS     0.15E+00    1.4     0.00017849     -3799.9153066933 -1.36E-01
     6 OT DIIS     0.15E+00    1.4     0.00009341     -3799.9745872804 -5.93E-02
     7 OT DIIS     0.15E+00    1.4     0.00005124     -3799.9902426745 -1.57E-02
     8 OT DIIS     0.15E+00    1.4     0.00002675     -3799.9950978414 -4.86E-03
     9 OT DIIS     0.15E+00    1.4     0.00001394     -3799.9964417560 -1.34E-03
    10 OT DIIS     0.15E+00    1.4     0.00000890     -3799.9967489746 -3.07E-04
    11 OT DIIS     0.15E+00    1.4     0.00000489     -3799.9969003849 -1.51E-04
    12 OT DIIS     0.15E+00    1.4     0.00000314     -3799.9969414869 -4.11E-05
    13 OT DIIS     0.15E+00    1.4     0.00000191     -3799.9969596580 -1.82E-05
    14 OT DIIS     0.15E+00    1.4     0.00000135     -3799.9969651926 -5.53E-06
    15 OT DIIS     0.15E+00    1.4     0.00000103     -3799.9969678167 -2.62E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000968       -0.0000000968
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000975
  Total charge density g-space grids:          -0.0000000975

  Overlap energy of the core charge distribution:               0.00001364891263
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.34555970284509
  Hartree energy:                                            4107.36445815662046
  Exchange-correlation energy:                               -928.23291494314253

  Total energy:                                             -3799.99696781674265

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3799.9969678167

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.1     0.00000071     -3799.9969699103 -2.09E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000968       -0.0000000968
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000975
  Total charge density g-space grids:          -0.0000000975

  Overlap energy of the core charge distribution:               0.00001364891263
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.34579390557155
  Hartree energy:                                            4107.36426136977389
  Exchange-correlation energy:                               -928.23295445260987

  Total energy:                                             -3799.99696991033034

  outer SCF iter =    2 RMS gradient =   0.71E-06 energy =      -3799.9969699103
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.996969910330336

 MD| ***************************************************************************
 MD| Step number                                                           21420
 MD| Time [fs]                                                      10710.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.227045            21.262629
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999696991E+04  -0.379999384222E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00248276     -3794.3329645852 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143248     -3797.6156205080 -3.28E+00
     3 OT DIIS     0.15E+00    1.4     0.00056713     -3799.3959226997 -1.78E+00
     4 OT DIIS     0.15E+00    1.4     0.00031738     -3799.7654749134 -3.70E-01
     5 OT DIIS     0.15E+00    1.4     0.00018654     -3799.9164407578 -1.51E-01
     6 OT DIIS     0.15E+00    1.4     0.00009760     -3799.9810019339 -6.46E-02
     7 OT DIIS     0.15E+00    1.4     0.00005377     -3799.9979702971 -1.70E-02
     8 OT DIIS     0.15E+00    1.4     0.00002808     -3800.0032903779 -5.32E-03
     9 OT DIIS     0.15E+00    1.4     0.00001456     -3800.0047658348 -1.48E-03
    10 OT DIIS     0.15E+00    1.4     0.00000917     -3800.0051015760 -3.36E-04
    11 OT DIIS     0.15E+00    1.4     0.00000497     -3800.0052599464 -1.58E-04
    12 OT DIIS     0.15E+00    1.4     0.00000308     -3800.0053022376 -4.23E-05
    13 OT DIIS     0.15E+00    1.4     0.00000186     -3800.0053186720 -1.64E-05
    14 OT DIIS     0.15E+00    1.4     0.00000126     -3800.0053237219 -5.05E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0053258384 -2.12E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000609       -0.0000000609
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000615
  Total charge density g-space grids:          -0.0000000615

  Overlap energy of the core charge distribution:               0.00001295998029
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.72881848654015
  Hartree energy:                                            4106.36175292645021
  Exchange-correlation energy:                               -928.62182582939977

  Total energy:                                             -3800.00532583840641

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0053258384
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.005325838406407

 MD| ***************************************************************************
 MD| Step number                                                           21428
 MD| Time [fs]                                                      10714.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.365124            21.266127
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000532584E+04  -0.379999386133E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00257657     -3793.8855452709 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00148984     -3797.4240571501 -3.54E+00
     3 OT DIIS     0.15E+00    1.4     0.00059224     -3799.3556111721 -1.93E+00
     4 OT DIIS     0.15E+00    1.4     0.00033020     -3799.7619910789 -4.06E-01
     5 OT DIIS     0.15E+00    1.4     0.00019130     -3799.9280334316 -1.66E-01
     6 OT DIIS     0.15E+00    1.4     0.00010108     -3799.9953713267 -6.73E-02
     7 OT DIIS     0.15E+00    1.4     0.00005603     -3800.0134625038 -1.81E-02
     8 OT DIIS     0.15E+00    1.4     0.00002932     -3800.0192373165 -5.77E-03
     9 OT DIIS     0.15E+00    1.4     0.00001512     -3800.0208490989 -1.61E-03
    10 OT DIIS     0.15E+00    1.4     0.00000958     -3800.0212079412 -3.59E-04
    11 OT DIIS     0.15E+00    1.4     0.00000521     -3800.0213798393 -1.72E-04
    12 OT DIIS     0.15E+00    1.4     0.00000296     -3800.0214298796 -5.00E-05
    13 OT DIIS     0.15E+00    1.4     0.00000188     -3800.0214436545 -1.38E-05
    14 OT DIIS     0.15E+00    1.4     0.00000121     -3800.0214488214 -5.17E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0214506923 -1.87E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998591        0.0000001409
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001403
  Total charge density g-space grids:           0.0000001403

  Overlap energy of the core charge distribution:               0.00001087999698
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.62802028872920
  Hartree energy:                                            4107.14786729660955
  Exchange-correlation energy:                               -928.32326477567904

  Total energy:                                             -3800.02145069232074

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0214506923
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.021450692320741

 MD| ***************************************************************************
 MD| Step number                                                           21436
 MD| Time [fs]                                                      10718.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.564138            21.269901
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002145069E+04  -0.379999390663E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00249707     -3794.2994605867 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00144203     -3797.6198782510 -3.32E+00
     3 OT DIIS     0.15E+00    1.4     0.00057442     -3799.4270618307 -1.81E+00
     4 OT DIIS     0.15E+00    1.4     0.00032097     -3799.8071529141 -3.80E-01
     5 OT DIIS     0.15E+00    1.4     0.00018600     -3799.9638433532 -1.57E-01
     6 OT DIIS     0.15E+00    1.4     0.00009724     -3800.0281354321 -6.43E-02
     7 OT DIIS     0.15E+00    1.4     0.00005389     -3800.0449359785 -1.68E-02
     8 OT DIIS     0.15E+00    1.4     0.00002831     -3800.0502677964 -5.33E-03
     9 OT DIIS     0.15E+00    1.4     0.00001478     -3800.0517673408 -1.50E-03
    10 OT DIIS     0.15E+00    1.4     0.00000921     -3800.0521222101 -3.55E-04
    11 OT DIIS     0.15E+00    1.4     0.00000496     -3800.0522838229 -1.62E-04
    12 OT DIIS     0.15E+00    1.4     0.00000334     -3800.0523220823 -3.83E-05
    13 OT DIIS     0.15E+00    1.4     0.00000181     -3800.0523436845 -2.16E-05
    14 OT DIIS     0.15E+00    1.4     0.00000121     -3800.0523486940 -5.01E-06
    15 OT DIIS     0.15E+00    1.4     0.00000089     -3800.0523506952 -2.00E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998961        0.0000001039
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001033
  Total charge density g-space grids:           0.0000001033

  Overlap energy of the core charge distribution:               0.00000984862976
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.38095867546053
  Hartree energy:                                            4107.30071353557287
  Exchange-correlation energy:                               -928.25994837289909

  Total energy:                                             -3800.05235069521495

  outer SCF iter =    1 RMS gradient =   0.89E-06 energy =      -3800.0523506952
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.052350695214955

 MD| ***************************************************************************
 MD| Step number                                                           21444
 MD| Time [fs]                                                      10722.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.809867            21.274017
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005235070E+04  -0.379999400135E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236525     -3794.9210420509 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00135730     -3797.8929610676 -2.97E+00
     3 OT DIIS     0.15E+00    1.4     0.00053931     -3799.4809172806 -1.59E+00
     4 OT DIIS     0.15E+00    1.4     0.00030033     -3799.8129100239 -3.32E-01
     5 OT DIIS     0.15E+00    1.4     0.00017562     -3799.9470765257 -1.34E-01
     6 OT DIIS     0.15E+00    1.4     0.00009197     -3800.0035090803 -5.64E-02
     7 OT DIIS     0.15E+00    1.4     0.00005091     -3800.0184118196 -1.49E-02
     8 OT DIIS     0.15E+00    1.4     0.00002663     -3800.0231457111 -4.73E-03
     9 OT DIIS     0.15E+00    1.5     0.00001373     -3800.0244690229 -1.32E-03
    10 OT DIIS     0.15E+00    1.4     0.00000860     -3800.0247677135 -2.99E-04
    11 OT DIIS     0.15E+00    1.4     0.00000465     -3800.0249059574 -1.38E-04
    12 OT DIIS     0.15E+00    1.4     0.00000292     -3800.0249422596 -3.63E-05
    13 OT DIIS     0.15E+00    1.4     0.00000178     -3800.0249568566 -1.46E-05
    14 OT DIIS     0.15E+00    1.4     0.00000117     -3800.0249616323 -4.78E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0249634532 -1.82E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000210       -0.0000000210
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000216
  Total charge density g-space grids:          -0.0000000216

  Overlap energy of the core charge distribution:               0.00001350325031
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.91862957402554
  Hartree energy:                                            4106.21396098720561
  Exchange-correlation energy:                               -928.68348313571187

  Total energy:                                             -3800.02496345320924

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0249634532
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.024963453209239

 MD| ***************************************************************************
 MD| Step number                                                           21452
 MD| Time [fs]                                                      10726.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.391982            21.277406
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002496345E+04  -0.379999405089E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240498     -3794.6667385162 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139072     -3797.7495145693 -3.08E+00
     3 OT DIIS     0.15E+00    1.4     0.00055142     -3799.4311926894 -1.68E+00
     4 OT DIIS     0.15E+00    1.4     0.00030673     -3799.7807727714 -3.50E-01
     5 OT DIIS     0.15E+00    1.4     0.00017944     -3799.9214646248 -1.41E-01
     6 OT DIIS     0.15E+00    1.4     0.00009469     -3799.9803219284 -5.89E-02
     7 OT DIIS     0.15E+00    1.4     0.00005260     -3799.9961465683 -1.58E-02
     8 OT DIIS     0.15E+00    1.4     0.00002763     -3800.0012031252 -5.06E-03
     9 OT DIIS     0.15E+00    1.4     0.00001438     -3800.0026213437 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000896     -3800.0029516922 -3.30E-04
    11 OT DIIS     0.15E+00    1.4     0.00000486     -3800.0031014588 -1.50E-04
    12 OT DIIS     0.15E+00    1.4     0.00000288     -3800.0031434784 -4.20E-05
    13 OT DIIS     0.15E+00    1.4     0.00000184     -3800.0031566839 -1.32E-05
    14 OT DIIS     0.15E+00    1.4     0.00000113     -3800.0031619808 -5.30E-06
    15 OT DIIS     0.15E+00    1.4     0.00000081     -3800.0031636242 -1.64E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999770        0.0000000230
  Core density on regular grids:             1779.9999999993       -0.0000000007
  Total charge density on r-space grids:        0.0000000223
  Total charge density g-space grids:           0.0000000223

  Overlap energy of the core charge distribution:               0.00001350020721
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.17069526451542
  Hartree energy:                                            4107.48456074111800
  Exchange-correlation energy:                               -928.18434874807463

  Total energy:                                             -3800.00316362421290

  outer SCF iter =    1 RMS gradient =   0.81E-06 energy =      -3800.0031636242
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.003163624212903

 MD| ***************************************************************************
 MD| Step number                                                           21460
 MD| Time [fs]                                                      10730.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.261240            21.280540
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000316362E+04  -0.379999406529E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00249969     -3794.2475783660 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00144580     -3797.5779681422 -3.33E+00
     3 OT DIIS     0.15E+00    1.4     0.00057444     -3799.3971585850 -1.82E+00
     4 OT DIIS     0.15E+00    1.4     0.00032165     -3799.7768110844 -3.80E-01
     5 OT DIIS     0.15E+00    1.4     0.00018954     -3799.9312792767 -1.54E-01
     6 OT DIIS     0.15E+00    1.4     0.00009899     -3799.9980138164 -6.67E-02
     7 OT DIIS     0.15E+00    1.4     0.00005426     -3800.0155133408 -1.75E-02
     8 OT DIIS     0.15E+00    1.4     0.00002822     -3800.0209296408 -5.42E-03
     9 OT DIIS     0.15E+00    1.4     0.00001470     -3800.0224076193 -1.48E-03
    10 OT DIIS     0.15E+00    1.4     0.00000920     -3800.0227517963 -3.44E-04
    11 OT DIIS     0.15E+00    1.4     0.00000490     -3800.0229116458 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000311     -3800.0229512024 -3.96E-05
    13 OT DIIS     0.15E+00    1.4     0.00000178     -3800.0229682497 -1.70E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0229726763 -4.43E-06
    15 OT DIIS     0.15E+00    1.4     0.00000087     -3800.0229745669 -1.89E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999722        0.0000000278
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000272
  Total charge density g-space grids:           0.0000000272

  Overlap energy of the core charge distribution:               0.00001084720269
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.92299742531623
  Hartree energy:                                            4106.20799847947092
  Exchange-correlation energy:                               -928.67989693686889

  Total energy:                                             -3800.02297456685710

  outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -3800.0229745669
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.022974566857101

 MD| ***************************************************************************
 MD| Step number                                                           21468
 MD| Time [fs]                                                      10734.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.203601            21.285100
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002297457E+04  -0.379999411039E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00248753     -3794.2941842880 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143899     -3797.5928728975 -3.30E+00
     3 OT DIIS     0.15E+00    1.4     0.00057337     -3799.3955680549 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00031888     -3799.7767178016 -3.81E-01
     5 OT DIIS     0.15E+00    1.4     0.00018583     -3799.9301712501 -1.53E-01
     6 OT DIIS     0.15E+00    1.4     0.00009860     -3799.9933180708 -6.31E-02
     7 OT DIIS     0.15E+00    1.4     0.00005494     -3800.0104675504 -1.71E-02
     8 OT DIIS     0.15E+00    1.4     0.00002896     -3800.0160012155 -5.53E-03
     9 OT DIIS     0.15E+00    1.4     0.00001505     -3800.0175709736 -1.57E-03
    10 OT DIIS     0.15E+00    1.4     0.00000945     -3800.0179318898 -3.61E-04
    11 OT DIIS     0.15E+00    1.4     0.00000525     -3800.0180981691 -1.66E-04
    12 OT DIIS     0.15E+00    1.4     0.00000295     -3800.0181509109 -5.27E-05
    13 OT DIIS     0.15E+00    1.4     0.00000198     -3800.0181646402 -1.37E-05
    14 OT DIIS     0.15E+00    1.4     0.00000130     -3800.0181709546 -6.31E-06
    15 OT DIIS     0.15E+00    1.4     0.00000095     -3800.0181733874 -2.43E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999997683        0.0000002317
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000002311
  Total charge density g-space grids:           0.0000002311

  Overlap energy of the core charge distribution:               0.00001151418168
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.71617136531950
  Hartree energy:                                            4107.09019758329305
  Exchange-correlation energy:                               -928.35046946823115

  Total energy:                                             -3800.01817338741557

  outer SCF iter =    1 RMS gradient =   0.95E-06 energy =      -3800.0181733874
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.018173387415573

 MD| ***************************************************************************
 MD| Step number                                                           21476
 MD| Time [fs]                                                      10738.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.700849            21.288822
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001817339E+04  -0.379999414746E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243210     -3794.5725452254 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140734     -3797.7257018875 -3.15E+00
     3 OT DIIS     0.15E+00    1.4     0.00055929     -3799.4511502813 -1.73E+00
     4 OT DIIS     0.15E+00    1.4     0.00031114     -3799.8130742961 -3.62E-01
     5 OT DIIS     0.15E+00    1.4     0.00018121     -3799.9595768751 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009493     -3800.0205670181 -6.10E-02
     7 OT DIIS     0.15E+00    1.4     0.00005203     -3800.0366673435 -1.61E-02
     8 OT DIIS     0.15E+00    1.4     0.00002714     -3800.0416417861 -4.97E-03
     9 OT DIIS     0.15E+00    1.4     0.00001410     -3800.0430161050 -1.37E-03
    10 OT DIIS     0.15E+00    1.4     0.00000896     -3800.0433290327 -3.13E-04
    11 OT DIIS     0.15E+00    1.4     0.00000481     -3800.0434821773 -1.53E-04
    12 OT DIIS     0.15E+00    1.4     0.00000310     -3800.0435202582 -3.81E-05
    13 OT DIIS     0.15E+00    1.4     0.00000180     -3800.0435375009 -1.72E-05
    14 OT DIIS     0.15E+00    1.4     0.00000122     -3800.0435421983 -4.70E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0435441116 -1.91E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000518       -0.0000000518
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000524
  Total charge density g-space grids:          -0.0000000524

  Overlap energy of the core charge distribution:               0.00001344587879
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.60453711133232
  Hartree energy:                                            4107.15001873761503
  Exchange-correlation energy:                               -928.32402902443118

  Total energy:                                             -3800.04354411158329

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0435441116
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.043544111583287

 MD| ***************************************************************************
 MD| Step number                                                           21484
 MD| Time [fs]                                                      10742.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.405920            21.293567
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004354411E+04  -0.379999422265E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241159     -3794.7069320507 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00139037     -3797.8022468774 -3.10E+00
     3 OT DIIS     0.15E+00    1.4     0.00055265     -3799.4793008258 -1.68E+00
     4 OT DIIS     0.15E+00    1.4     0.00030803     -3799.8314772137 -3.52E-01
     5 OT DIIS     0.15E+00    1.4     0.00017831     -3799.9761470711 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009364     -3800.0351574254 -5.90E-02
     7 OT DIIS     0.15E+00    1.4     0.00005191     -3800.0507329219 -1.56E-02
     8 OT DIIS     0.15E+00    1.4     0.00002722     -3800.0556821986 -4.95E-03
     9 OT DIIS     0.15E+00    1.4     0.00001418     -3800.0570668700 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000898     -3800.0573874141 -3.21E-04
    11 OT DIIS     0.15E+00    1.4     0.00000492     -3800.0575422722 -1.55E-04
    12 OT DIIS     0.15E+00    1.4     0.00000337     -3800.0575807306 -3.85E-05
    13 OT DIIS     0.15E+00    1.5     0.00000201     -3800.0576030446 -2.23E-05
    14 OT DIIS     0.15E+00    1.4     0.00000143     -3800.0576097767 -6.73E-06
    15 OT DIIS     0.15E+00    1.4     0.00000110     -3800.0576129716 -3.19E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000002248       -0.0000002248
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002254
  Total charge density g-space grids:          -0.0000002254

  Overlap energy of the core charge distribution:               0.00001377590270
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.24880603825068
  Hartree energy:                                            4105.95182807729270
  Exchange-correlation energy:                               -928.78417648109212

  Total energy:                                             -3800.05761297162280

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3800.0576129716

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000079     -3800.0576154562 -2.48E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000002248       -0.0000002248
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002254
  Total charge density g-space grids:          -0.0000002254

  Overlap energy of the core charge distribution:               0.00001377590270
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.24865026832049
  Hartree energy:                                            4105.95194274441565
  Exchange-correlation energy:                               -928.78413786286683

  Total energy:                                             -3800.05761545620544

  outer SCF iter =    2 RMS gradient =   0.79E-06 energy =      -3800.0576154562
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.057615456205440

 MD| ***************************************************************************
 MD| Step number                                                           21492
 MD| Time [fs]                                                      10746.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.556514            21.301481
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005761546E+04  -0.379999431798E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243430     -3794.5679224876 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140680     -3797.7258859334 -3.16E+00
     3 OT DIIS     0.15E+00    1.4     0.00055732     -3799.4459466401 -1.72E+00
     4 OT DIIS     0.15E+00    1.4     0.00031021     -3799.8040162990 -3.58E-01
     5 OT DIIS     0.15E+00    1.4     0.00018171     -3799.9488301281 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009567     -3800.0099127380 -6.11E-02
     7 OT DIIS     0.15E+00    1.4     0.00005247     -3800.0262872592 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002740     -3800.0313463970 -5.06E-03
     9 OT DIIS     0.15E+00    1.4     0.00001416     -3800.0327510177 -1.40E-03
    10 OT DIIS     0.15E+00    1.4     0.00000913     -3800.0330615645 -3.11E-04
    11 OT DIIS     0.15E+00    1.4     0.00000501     -3800.0332194274 -1.58E-04
    12 OT DIIS     0.15E+00    1.4     0.00000286     -3800.0332673714 -4.79E-05
    13 OT DIIS     0.15E+00    1.4     0.00000185     -3800.0332809631 -1.36E-05
    14 OT DIIS     0.15E+00    1.4     0.00000128     -3800.0332860985 -5.14E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0332884033 -2.30E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000802       -0.0000000802
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000808
  Total charge density g-space grids:          -0.0000000808

  Overlap energy of the core charge distribution:               0.00001209876072
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.89913144561342
  Hartree energy:                                            4107.65839383830644
  Exchange-correlation energy:                               -928.11674140396042

  Total energy:                                             -3800.03328840325821

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0332884033
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.033288403258211

 MD| ***************************************************************************
 MD| Step number                                                           21500
 MD| Time [fs]                                                      10750.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.062529            21.308555
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003328840E+04  -0.379999437588E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244977     -3794.5035877604 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141516     -3797.6999284509 -3.20E+00
     3 OT DIIS     0.15E+00    1.4     0.00056275     -3799.4411549445 -1.74E+00
     4 OT DIIS     0.15E+00    1.5     0.00031485     -3799.8054423998 -3.64E-01
     5 OT DIIS     0.15E+00    1.4     0.00018260     -3799.9557712837 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009544     -3800.0176572062 -6.19E-02
     7 OT DIIS     0.15E+00    1.4     0.00005281     -3800.0338266408 -1.62E-02
     8 OT DIIS     0.15E+00    1.4     0.00002749     -3800.0389656487 -5.14E-03
     9 OT DIIS     0.15E+00    1.4     0.00001422     -3800.0403776135 -1.41E-03
    10 OT DIIS     0.15E+00    1.4     0.00000882     -3800.0407034095 -3.26E-04
    11 OT DIIS     0.15E+00    1.4     0.00000473     -3800.0408497681 -1.46E-04
    12 OT DIIS     0.15E+00    1.4     0.00000316     -3800.0408842052 -3.44E-05
    13 OT DIIS     0.15E+00    1.4     0.00000164     -3800.0409037568 -1.96E-05
    14 OT DIIS     0.15E+00    1.4     0.00000111     -3800.0409077837 -4.03E-06
    15 OT DIIS     0.15E+00    1.4     0.00000081     -3800.0409094817 -1.70E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999341        0.0000000659
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000653
  Total charge density g-space grids:           0.0000000653

  Overlap energy of the core charge distribution:               0.00001374235409
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.48740212870825
  Hartree energy:                                            4105.78840723752546
  Exchange-correlation energy:                               -928.84264820831982

  Total energy:                                             -3800.04090948170960

  outer SCF iter =    1 RMS gradient =   0.81E-06 energy =      -3800.0409094817
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.040909481709605

 MD| ***************************************************************************
 MD| Step number                                                           21508
 MD| Time [fs]                                                      10754.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.021459            21.314008
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004090948E+04  -0.379999444421E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245679     -3794.4442223404 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141817     -3797.6590874373 -3.21E+00
     3 OT DIIS     0.15E+00    1.4     0.00056309     -3799.4049910625 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031426     -3799.7707064002 -3.66E-01
     5 OT DIIS     0.15E+00    1.4     0.00018172     -3799.9210439558 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009522     -3799.9818910137 -6.08E-02
     7 OT DIIS     0.15E+00    1.4     0.00005282     -3799.9978405096 -1.59E-02
     8 OT DIIS     0.15E+00    1.4     0.00002777     -3800.0029273163 -5.09E-03
     9 OT DIIS     0.15E+00    1.4     0.00001434     -3800.0043717672 -1.44E-03
    10 OT DIIS     0.15E+00    1.4     0.00000915     -3800.0046933464 -3.22E-04
    11 OT DIIS     0.15E+00    1.4     0.00000503     -3800.0048504479 -1.57E-04
    12 OT DIIS     0.15E+00    1.4     0.00000286     -3800.0048985219 -4.81E-05
    13 OT DIIS     0.15E+00    1.4     0.00000188     -3800.0049115671 -1.30E-05
    14 OT DIIS     0.15E+00    1.4     0.00000126     -3800.0049170111 -5.44E-06
    15 OT DIIS     0.15E+00    1.4     0.00000092     -3800.0049192086 -2.20E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000260       -0.0000000260
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000266
  Total charge density g-space grids:          -0.0000000266

  Overlap energy of the core charge distribution:               0.00001896688083
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.05285559562071
  Hartree energy:                                            4106.85401655460646
  Exchange-correlation energy:                               -928.43772594371922

  Total energy:                                             -3800.00491920858940

  outer SCF iter =    1 RMS gradient =   0.92E-06 energy =      -3800.0049192086
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.004919208589399

 MD| ***************************************************************************
 MD| Step number                                                           21516
 MD| Time [fs]                                                      10758.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.148699            21.318122
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000491921E+04  -0.379999445942E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00247627     -3794.3365730119 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143178     -3797.6050316523 -3.27E+00
     3 OT DIIS     0.15E+00    1.4     0.00056626     -3799.3885395656 -1.78E+00
     4 OT DIIS     0.15E+00    1.4     0.00031514     -3799.7581434653 -3.70E-01
     5 OT DIIS     0.15E+00    1.4     0.00018417     -3799.9070314768 -1.49E-01
     6 OT DIIS     0.15E+00    1.4     0.00009620     -3799.9696517679 -6.26E-02
     7 OT DIIS     0.15E+00    1.4     0.00005277     -3799.9860584056 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002753     -3799.9911549154 -5.10E-03
     9 OT DIIS     0.15E+00    1.4     0.00001429     -3799.9925727833 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000920     -3799.9928906642 -3.18E-04
    11 OT DIIS     0.15E+00    1.4     0.00000503     -3799.9930523621 -1.62E-04
    12 OT DIIS     0.15E+00    1.4     0.00000314     -3799.9930971619 -4.48E-05
    13 OT DIIS     0.15E+00    1.4     0.00000198     -3799.9931143461 -1.72E-05
    14 OT DIIS     0.15E+00    1.4     0.00000139     -3799.9931203524 -6.01E-06
    15 OT DIIS     0.15E+00    1.4     0.00000105     -3799.9931231018 -2.75E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000214       -0.0000000214
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000220
  Total charge density g-space grids:          -0.0000000220

  Overlap energy of the core charge distribution:               0.00001272122602
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.89358296892351
  Hartree energy:                                            4106.98807423049220
  Exchange-correlation energy:                               -928.40070864042491

  Total energy:                                             -3799.99312310176128

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3799.9931231018

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000074     -3799.9931252568 -2.15E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000214       -0.0000000214
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000220
  Total charge density g-space grids:          -0.0000000220

  Overlap energy of the core charge distribution:               0.00001272122602
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.89474412001346
  Hartree energy:                                            4106.98712304209675
  Exchange-correlation energy:                               -928.40092075811640

  Total energy:                                             -3799.99312525675850

  outer SCF iter =    2 RMS gradient =   0.74E-06 energy =      -3799.9931252568
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.993125256758503

 MD| ***************************************************************************
 MD| Step number                                                           21524
 MD| Time [fs]                                                      10762.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     37.288371            21.341035
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999312526E+04  -0.379999445750E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245830     -3794.4512209594 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141761     -3797.6676371208 -3.22E+00
     3 OT DIIS     0.15E+00    1.4     0.00056273     -3799.4112624169 -1.74E+00
     4 OT DIIS     0.15E+00    1.4     0.00031340     -3799.7752781334 -3.64E-01
     5 OT DIIS     0.15E+00    1.4     0.00018146     -3799.9241946390 -1.49E-01
     6 OT DIIS     0.15E+00    1.4     0.00009480     -3799.9851903889 -6.10E-02
     7 OT DIIS     0.15E+00    1.4     0.00005275     -3800.0010703767 -1.59E-02
     8 OT DIIS     0.15E+00    1.4     0.00002764     -3800.0061690865 -5.10E-03
     9 OT DIIS     0.15E+00    1.4     0.00001438     -3800.0075872303 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000877     -3800.0079275822 -3.40E-04
    11 OT DIIS     0.15E+00    1.4     0.00000469     -3800.0080721879 -1.45E-04
    12 OT DIIS     0.15E+00    1.4     0.00000317     -3800.0081054995 -3.33E-05
    13 OT DIIS     0.15E+00    1.4     0.00000165     -3800.0081249942 -1.95E-05
    14 OT DIIS     0.15E+00    1.4     0.00000109     -3800.0081291506 -4.16E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3800.0081308283 -1.68E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000033       -0.0000000033
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000039
  Total charge density g-space grids:          -0.0000000039

  Overlap energy of the core charge distribution:               0.00001004404081
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.66696225760506
  Hartree energy:                                            4105.69615157044791
  Exchange-correlation energy:                               -928.89717031839552

  Total energy:                                             -3800.00813082828017

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3800.0081308283
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.008130828280173

 MD| ***************************************************************************
 MD| Step number                                                           21532
 MD| Time [fs]                                                      10766.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.805284            21.345948
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000813083E+04  -0.379999447690E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240908     -3794.6424009729 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139244     -3797.7363030329 -3.09E+00
     3 OT DIIS     0.15E+00    1.4     0.00055092     -3799.4205935511 -1.68E+00
     4 OT DIIS     0.15E+00    1.4     0.00030691     -3799.7699033064 -3.49E-01
     5 OT DIIS     0.15E+00    1.4     0.00018392     -3799.9079073250 -1.38E-01
     6 OT DIIS     0.15E+00    1.4     0.00009641     -3799.9704778761 -6.26E-02
     7 OT DIIS     0.15E+00    1.4     0.00005223     -3799.9872043664 -1.67E-02
     8 OT DIIS     0.15E+00    1.4     0.00002727     -3799.9922122506 -5.01E-03
     9 OT DIIS     0.15E+00    1.4     0.00001418     -3799.9936018761 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000909     -3799.9939171790 -3.15E-04
    11 OT DIIS     0.15E+00    1.4     0.00000501     -3799.9940728215 -1.56E-04
    12 OT DIIS     0.15E+00    1.4     0.00000262     -3799.9941234533 -5.06E-05
    13 OT DIIS     0.15E+00    1.4     0.00000157     -3799.9941355668 -1.21E-05
    14 OT DIIS     0.15E+00    1.4     0.00000110     -3799.9941391266 -3.56E-06
    15 OT DIIS     0.15E+00    1.4     0.00000079     -3799.9941409093 -1.78E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000883       -0.0000000883
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000889
  Total charge density g-space grids:          -0.0000000889

  Overlap energy of the core charge distribution:               0.00001247983143
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.08368109315370
  Hartree energy:                                            4107.56209193097129
  Exchange-correlation energy:                               -928.16584203127491

  Total energy:                                             -3799.99414090929622

  outer SCF iter =    1 RMS gradient =   0.79E-06 energy =      -3799.9941409093
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.994140909296220

 MD| ***************************************************************************
 MD| Step number                                                           21540
 MD| Time [fs]                                                      10770.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.396555            21.351630
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999414091E+04  -0.379999447643E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240876     -3794.6691918527 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139332     -3797.7611228866 -3.09E+00
     3 OT DIIS     0.15E+00    1.4     0.00055324     -3799.4522466497 -1.69E+00
     4 OT DIIS     0.15E+00    1.4     0.00030985     -3799.8048210244 -3.53E-01
     5 OT DIIS     0.15E+00    1.4     0.00017993     -3799.9506335854 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009412     -3800.0109382944 -6.03E-02
     7 OT DIIS     0.15E+00    1.4     0.00005193     -3800.0267536070 -1.58E-02
     8 OT DIIS     0.15E+00    1.4     0.00002709     -3800.0317370255 -4.98E-03
     9 OT DIIS     0.15E+00    1.4     0.00001413     -3800.0331140868 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000874     -3800.0334448722 -3.31E-04
    11 OT DIIS     0.15E+00    1.4     0.00000489     -3800.0335879018 -1.43E-04
    12 OT DIIS     0.15E+00    1.4     0.00000330     -3800.0336266265 -3.87E-05
    13 OT DIIS     0.15E+00    1.4     0.00000176     -3800.0336493726 -2.27E-05
    14 OT DIIS     0.15E+00    1.4     0.00000125     -3800.0336543951 -5.02E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0336569045 -2.51E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998972        0.0000001028
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001022
  Total charge density g-space grids:           0.0000001022

  Overlap energy of the core charge distribution:               0.00001509309406
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.70966807863442
  Hartree energy:                                            4105.63073584913764
  Exchange-correlation energy:                               -928.89999154341012

  Total energy:                                             -3800.03365690452256

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0336569045
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.033656904522559

 MD| ***************************************************************************
 MD| Step number                                                           21548
 MD| Time [fs]                                                      10774.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.433852            21.354517
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003365690E+04  -0.379999453077E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244510     -3794.5197197876 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141626     -3797.7094108118 -3.19E+00
     3 OT DIIS     0.15E+00    1.4     0.00055931     -3799.4572281637 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031138     -3799.8189106458 -3.62E-01
     5 OT DIIS     0.15E+00    1.4     0.00018203     -3799.9652106543 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009589     -3800.0262978715 -6.11E-02
     7 OT DIIS     0.15E+00    1.4     0.00005279     -3800.0426259910 -1.63E-02
     8 OT DIIS     0.15E+00    1.4     0.00002761     -3800.0477245431 -5.10E-03
     9 OT DIIS     0.15E+00    1.4     0.00001424     -3800.0491478668 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000909     -3800.0494627888 -3.15E-04
    11 OT DIIS     0.15E+00    1.4     0.00000501     -3800.0496167504 -1.54E-04
    12 OT DIIS     0.15E+00    1.4     0.00000274     -3800.0496658563 -4.91E-05
    13 OT DIIS     0.15E+00    1.4     0.00000181     -3800.0496782747 -1.24E-05
    14 OT DIIS     0.15E+00    1.4     0.00000128     -3800.0496833206 -5.05E-06
    15 OT DIIS     0.15E+00    1.4     0.00000095     -3800.0496858577 -2.54E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998597        0.0000001403
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001397
  Total charge density g-space grids:           0.0000001397

  Overlap energy of the core charge distribution:               0.00001084244368
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.75140511281825
  Hartree energy:                                            4107.03400766400046
  Exchange-correlation energy:                               -928.36102509496266

  Total energy:                                             -3800.04968585767938

  outer SCF iter =    1 RMS gradient =   0.95E-06 energy =      -3800.0496858577
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.049685857679378

 MD| ***************************************************************************
 MD| Step number                                                           21556
 MD| Time [fs]                                                      10778.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.782366            21.357848
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004968586E+04  -0.379999460643E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243362     -3794.5265114253 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141456     -3797.6898850600 -3.16E+00
     3 OT DIIS     0.15E+00    1.4     0.00055896     -3799.4425864114 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031243     -3799.8043387308 -3.62E-01
     5 OT DIIS     0.15E+00    1.4     0.00018237     -3799.9523937029 -1.48E-01
     6 OT DIIS     0.15E+00    1.4     0.00009591     -3800.0143727467 -6.20E-02
     7 OT DIIS     0.15E+00    1.4     0.00005258     -3800.0309099627 -1.65E-02
     8 OT DIIS     0.15E+00    1.4     0.00002751     -3800.0360193892 -5.11E-03
     9 OT DIIS     0.15E+00    1.4     0.00001440     -3800.0374424436 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000921     -3800.0377726952 -3.30E-04
    11 OT DIIS     0.15E+00    1.4     0.00000501     -3800.0379368273 -1.64E-04
    12 OT DIIS     0.15E+00    1.4     0.00000337     -3800.0379774666 -4.06E-05
    13 OT DIIS     0.15E+00    1.4     0.00000195     -3800.0379996600 -2.22E-05
    14 OT DIIS     0.15E+00    1.4     0.00000139     -3800.0380055480 -5.89E-06
    15 OT DIIS     0.15E+00    1.4     0.00000107     -3800.0380084315 -2.88E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000650       -0.0000000650
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000656
  Total charge density g-space grids:          -0.0000000656

  Overlap energy of the core charge distribution:               0.00001004068438
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.60080940057014
  Hartree energy:                                            4107.16129249365895
  Exchange-correlation energy:                               -928.32603598448077

  Total energy:                                             -3800.03800843154477

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3800.0380084315

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000075     -3800.0380108025 -2.37E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000650       -0.0000000650
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000656
  Total charge density g-space grids:          -0.0000000656

  Overlap energy of the core charge distribution:               0.00001004068438
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.60174486281312
  Hartree energy:                                            4107.16054776830606
  Exchange-correlation energy:                               -928.32622909230463

  Total energy:                                             -3800.03801080247831

  outer SCF iter =    2 RMS gradient =   0.75E-06 energy =      -3800.0380108025
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.038010802478311

 MD| ***************************************************************************
 MD| Step number                                                           21564
 MD| Time [fs]                                                      10782.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.128215            21.362964
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003801080E+04  -0.379999466532E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00237231     -3794.8220637757 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136993     -3797.8191724369 -3.00E+00
     3 OT DIIS     0.15E+00    1.4     0.00054403     -3799.4498805769 -1.63E+00
     4 OT DIIS     0.15E+00    1.4     0.00030470     -3799.7903666163 -3.40E-01
     5 OT DIIS     0.15E+00    1.4     0.00017557     -3799.9324724367 -1.42E-01
     6 OT DIIS     0.15E+00    1.4     0.00009189     -3799.9897210040 -5.72E-02
     7 OT DIIS     0.15E+00    1.4     0.00005104     -3800.0046627975 -1.49E-02
     8 OT DIIS     0.15E+00    1.4     0.00002688     -3800.0094291037 -4.77E-03
     9 OT DIIS     0.15E+00    1.4     0.00001402     -3800.0107764222 -1.35E-03
    10 OT DIIS     0.15E+00    1.4     0.00000871     -3800.0110943026 -3.18E-04
    11 OT DIIS     0.15E+00    1.4     0.00000464     -3800.0112389402 -1.45E-04
    12 OT DIIS     0.15E+00    1.4     0.00000313     -3800.0112719575 -3.30E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3800.0112904588 -1.85E-05
    14 OT DIIS     0.15E+00    1.4     0.00000117     -3800.0112951858 -4.73E-06
    15 OT DIIS     0.15E+00    1.4     0.00000087     -3800.0112971251 -1.94E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001190       -0.0000001190
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001196
  Total charge density g-space grids:          -0.0000001196

  Overlap energy of the core charge distribution:               0.00001253674792
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.42477327395682
  Hartree energy:                                            4105.86248863094715
  Exchange-correlation energy:                               -928.82448718474689

  Total energy:                                             -3800.01129712507327

  outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -3800.0112971251
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.011297125073270

 MD| ***************************************************************************
 MD| Step number                                                           21572
 MD| Time [fs]                                                      10786.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.087970            21.366621
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001129713E+04  -0.379999468764E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240719     -3794.6749549753 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138705     -3797.7602445303 -3.09E+00
     3 OT DIIS     0.15E+00    1.4     0.00054777     -3799.4255217934 -1.67E+00
     4 OT DIIS     0.15E+00    1.4     0.00030523     -3799.7698305697 -3.44E-01
     5 OT DIIS     0.15E+00    1.4     0.00018197     -3799.9066814084 -1.37E-01
     6 OT DIIS     0.15E+00    1.4     0.00009525     -3799.9677610118 -6.11E-02
     7 OT DIIS     0.15E+00    1.4     0.00005187     -3799.9839561365 -1.62E-02
     8 OT DIIS     0.15E+00    1.4     0.00002708     -3799.9888832086 -4.93E-03
     9 OT DIIS     0.15E+00    1.4     0.00001389     -3799.9902517852 -1.37E-03
    10 OT DIIS     0.15E+00    1.4     0.00000882     -3799.9905529559 -3.01E-04
    11 OT DIIS     0.15E+00    1.4     0.00000487     -3799.9906959848 -1.43E-04
    12 OT DIIS     0.15E+00    1.4     0.00000251     -3799.9907432041 -4.72E-05
    13 OT DIIS     0.15E+00    1.4     0.00000150     -3799.9907542043 -1.10E-05
    14 OT DIIS     0.15E+00    1.4     0.00000103     -3799.9907573437 -3.14E-06
    15 OT DIIS     0.15E+00    1.4     0.00000070     -3799.9907589240 -1.58E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000117       -0.0000000117
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000124
  Total charge density g-space grids:          -0.0000000124

  Overlap energy of the core charge distribution:               0.00001602925484
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.27243023789379
  Hartree energy:                                            4107.42531546262217
  Exchange-correlation energy:                               -928.21443627183021

  Total energy:                                             -3799.99075892403744

  outer SCF iter =    1 RMS gradient =   0.70E-06 energy =      -3799.9907589240
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.990758924037436

 MD| ***************************************************************************
 MD| Step number                                                           21580
 MD| Time [fs]                                                      10790.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.236503            21.369105
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999075892E+04  -0.379999468243E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00249345     -3794.2753848626 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00144481     -3797.5909696283 -3.32E+00
     3 OT DIIS     0.15E+00    1.4     0.00057337     -3799.4132019352 -1.82E+00
     4 OT DIIS     0.15E+00    1.4     0.00031909     -3799.7929802381 -3.80E-01
     5 OT DIIS     0.15E+00    1.4     0.00018440     -3799.9475315392 -1.55E-01
     6 OT DIIS     0.15E+00    1.4     0.00009628     -3800.0104546606 -6.29E-02
     7 OT DIIS     0.15E+00    1.4     0.00005309     -3800.0268775014 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002772     -3800.0320351253 -5.16E-03
     9 OT DIIS     0.15E+00    1.4     0.00001437     -3800.0334650523 -1.43E-03
    10 OT DIIS     0.15E+00    1.4     0.00000874     -3800.0338065869 -3.42E-04
    11 OT DIIS     0.15E+00    1.4     0.00000475     -3800.0339480728 -1.41E-04
    12 OT DIIS     0.15E+00    1.4     0.00000316     -3800.0339831945 -3.51E-05
    13 OT DIIS     0.15E+00    1.4     0.00000156     -3800.0340030164 -1.98E-05
    14 OT DIIS     0.15E+00    1.4     0.00000101     -3800.0340066935 -3.68E-06
    15 OT DIIS     0.15E+00    1.4     0.00000072     -3800.0340081269 -1.43E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999482        0.0000000518
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000512
  Total charge density g-space grids:           0.0000000512

  Overlap energy of the core charge distribution:               0.00001129409602
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.05470292868358
  Hartree energy:                                            4106.11674213431252
  Exchange-correlation energy:                               -928.73138010202365

  Total energy:                                             -3800.03400812690961

  outer SCF iter =    1 RMS gradient =   0.72E-06 energy =      -3800.0340081269
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.034008126909612

 MD| ***************************************************************************
 MD| Step number                                                           21588
 MD| Time [fs]                                                      10794.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.684263            21.372147
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003400813E+04  -0.379999473410E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00248795     -3794.3400611222 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143641     -3797.6376092254 -3.30E+00
     3 OT DIIS     0.15E+00    1.4     0.00056795     -3799.4289993689 -1.79E+00
     4 OT DIIS     0.15E+00    1.4     0.00031539     -3799.8010351102 -3.72E-01
     5 OT DIIS     0.15E+00    1.4     0.00018421     -3799.9506312114 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009725     -3800.0130135108 -6.24E-02
     7 OT DIIS     0.15E+00    1.4     0.00005297     -3800.0299217789 -1.69E-02
     8 OT DIIS     0.15E+00    1.4     0.00002752     -3800.0350494388 -5.13E-03
     9 OT DIIS     0.15E+00    1.4     0.00001428     -3800.0364517885 -1.40E-03
    10 OT DIIS     0.15E+00    1.4     0.00000910     -3800.0367695171 -3.18E-04
    11 OT DIIS     0.15E+00    1.4     0.00000495     -3800.0369253778 -1.56E-04
    12 OT DIIS     0.15E+00    1.4     0.00000288     -3800.0369706351 -4.53E-05
    13 OT DIIS     0.15E+00    1.4     0.00000188     -3800.0369840677 -1.34E-05
    14 OT DIIS     0.15E+00    1.4     0.00000125     -3800.0369894756 -5.41E-06
    15 OT DIIS     0.15E+00    1.4     0.00000092     -3800.0369915962 -2.12E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000483       -0.0000000483
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000490
  Total charge density g-space grids:          -0.0000000490

  Overlap energy of the core charge distribution:               0.00000974782716
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.27699682734055
  Hartree energy:                                            4107.40162679489185
  Exchange-correlation energy:                               -928.24154058424608

  Total energy:                                             -3800.03699159616417

  outer SCF iter =    1 RMS gradient =   0.92E-06 energy =      -3800.0369915962
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.036991596164171

 MD| ***************************************************************************
 MD| Step number                                                           21596
 MD| Time [fs]                                                      10798.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     27.016433            21.379487
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003699160E+04  -0.379999478905E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238421     -3794.7646288477 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138127     -3797.7971023792 -3.03E+00
     3 OT DIIS     0.15E+00    1.4     0.00054460     -3799.4616299548 -1.66E+00
     4 OT DIIS     0.15E+00    1.4     0.00030530     -3799.8039626612 -3.42E-01
     5 OT DIIS     0.15E+00    1.4     0.00017711     -3799.9462055737 -1.42E-01
     6 OT DIIS     0.15E+00    1.4     0.00009265     -3800.0046600282 -5.85E-02
     7 OT DIIS     0.15E+00    1.4     0.00005115     -3800.0198460893 -1.52E-02
     8 OT DIIS     0.15E+00    1.4     0.00002691     -3800.0246031835 -4.76E-03
     9 OT DIIS     0.15E+00    1.4     0.00001414     -3800.0259400392 -1.34E-03
    10 OT DIIS     0.15E+00    1.4     0.00000881     -3800.0262633439 -3.23E-04
    11 OT DIIS     0.15E+00    1.4     0.00000472     -3800.0264110259 -1.48E-04
    12 OT DIIS     0.15E+00    1.4     0.00000301     -3800.0264478951 -3.69E-05
    13 OT DIIS     0.15E+00    1.4     0.00000188     -3800.0264630839 -1.52E-05
    14 OT DIIS     0.15E+00    1.4     0.00000125     -3800.0264683761 -5.29E-06
    15 OT DIIS     0.15E+00    1.4     0.00000091     -3800.0264705687 -2.19E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000948       -0.0000000948
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000954
  Total charge density g-space grids:          -0.0000000954

  Overlap energy of the core charge distribution:               0.00001503969444
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.90782749329355
  Hartree energy:                                            4106.96573008477753
  Exchange-correlation energy:                               -928.42595880444674

  Total energy:                                             -3800.02647056866044

  outer SCF iter =    1 RMS gradient =   0.91E-06 energy =      -3800.0264705687
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.026470568660443

 MD| ***************************************************************************
 MD| Step number                                                           21604
 MD| Time [fs]                                                      10802.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     29.429075            21.389847
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002647057E+04  -0.379999482983E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00230303     -3795.0862885164 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00133653     -3797.9178606034 -2.83E+00
     3 OT DIIS     0.15E+00    1.4     0.00052506     -3799.4788004959 -1.56E+00
     4 OT DIIS     0.15E+00    1.4     0.00029540     -3799.7968074922 -3.18E-01
     5 OT DIIS     0.15E+00    1.4     0.00016966     -3799.9319681130 -1.35E-01
     6 OT DIIS     0.15E+00    1.4     0.00008889     -3799.9858008692 -5.38E-02
     7 OT DIIS     0.15E+00    1.4     0.00004935     -3799.9998368863 -1.40E-02
     8 OT DIIS     0.15E+00    1.4     0.00002610     -3800.0042953725 -4.46E-03
     9 OT DIIS     0.15E+00    1.4     0.00001363     -3800.0055743366 -1.28E-03
    10 OT DIIS     0.15E+00    1.4     0.00000870     -3800.0058687295 -2.94E-04
    11 OT DIIS     0.15E+00    1.4     0.00000472     -3800.0060146562 -1.46E-04
    12 OT DIIS     0.15E+00    1.4     0.00000314     -3800.0060510068 -3.64E-05
    13 OT DIIS     0.15E+00    1.4     0.00000197     -3800.0060686564 -1.76E-05
    14 OT DIIS     0.15E+00    1.4     0.00000136     -3800.0060750451 -6.39E-06
    15 OT DIIS     0.15E+00    1.4     0.00000104     -3800.0060777637 -2.72E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000931       -0.0000000931
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000937
  Total charge density g-space grids:          -0.0000000937

  Overlap energy of the core charge distribution:               0.00001420295028
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.40955268035941
  Hartree energy:                                            4106.61167399143778
  Exchange-correlation energy:                               -928.55323425651477

  Total energy:                                             -3800.00607776374636

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0060777637

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000074     -3800.0060799131 -2.15E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000931       -0.0000000931
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000937
  Total charge density g-space grids:          -0.0000000937

  Overlap energy of the core charge distribution:               0.00001420295028
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.40951971169670
  Hartree energy:                                            4106.61170311969727
  Exchange-correlation energy:                               -928.55323256547001

  Total energy:                                             -3800.00607991310471

  outer SCF iter =    2 RMS gradient =   0.74E-06 energy =      -3800.0060799131
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.006079913104713

 MD| ***************************************************************************
 MD| Step number                                                           21612
 MD| Time [fs]                                                      10806.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.369807            21.394917
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000607991E+04  -0.379999484416E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00235125     -3794.9006867033 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00135846     -3797.8463189963 -2.95E+00
     3 OT DIIS     0.15E+00    1.4     0.00053798     -3799.4503173749 -1.60E+00
     4 OT DIIS     0.15E+00    1.4     0.00030144     -3799.7835095366 -3.33E-01
     5 OT DIIS     0.15E+00    1.4     0.00017578     -3799.9209659933 -1.37E-01
     6 OT DIIS     0.15E+00    1.4     0.00009149     -3799.9784193654 -5.75E-02
     7 OT DIIS     0.15E+00    1.4     0.00005024     -3799.9932531057 -1.48E-02
     8 OT DIIS     0.15E+00    1.4     0.00002613     -3799.9978644041 -4.61E-03
     9 OT DIIS     0.15E+00    1.4     0.00001341     -3799.9991350125 -1.27E-03
    10 OT DIIS     0.15E+00    1.4     0.00000854     -3799.9994134402 -2.78E-04
    11 OT DIIS     0.15E+00    1.4     0.00000456     -3799.9995507065 -1.37E-04
    12 OT DIIS     0.15E+00    1.4     0.00000284     -3799.9995855942 -3.49E-05
    13 OT DIIS     0.15E+00    1.4     0.00000169     -3799.9995994303 -1.38E-05
    14 OT DIIS     0.15E+00    1.4     0.00000114     -3799.9996034974 -4.07E-06
    15 OT DIIS     0.15E+00    1.4     0.00000084     -3799.9996051761 -1.68E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001525       -0.0000001525
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001531
  Total charge density g-space grids:          -0.0000001531

  Overlap energy of the core charge distribution:               0.00001046105064
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.63146082438379
  Hartree energy:                                            4107.17101381591783
  Exchange-correlation energy:                               -928.32800589546810

  Total energy:                                             -3799.99960517609452

  outer SCF iter =    1 RMS gradient =   0.84E-06 energy =      -3799.9996051761
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.999605176094519

 MD| ***************************************************************************
 MD| Step number                                                           21620
 MD| Time [fs]                                                      10810.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.651939            21.399024
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999960518E+04  -0.379999485016E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00246972     -3794.4003428470 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142214     -3797.6450251114 -3.24E+00
     3 OT DIIS     0.15E+00    1.4     0.00056637     -3799.3965715716 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031472     -3799.7654088517 -3.69E-01
     5 OT DIIS     0.15E+00    1.4     0.00018344     -3799.9136806097 -1.48E-01
     6 OT DIIS     0.15E+00    1.4     0.00009472     -3799.9759427467 -6.23E-02
     7 OT DIIS     0.15E+00    1.4     0.00005194     -3799.9917549503 -1.58E-02
     8 OT DIIS     0.15E+00    1.4     0.00002724     -3799.9966555144 -4.90E-03
     9 OT DIIS     0.15E+00    1.4     0.00001421     -3799.9980348302 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000905     -3799.9983548281 -3.20E-04
    11 OT DIIS     0.15E+00    1.4     0.00000499     -3799.9985112975 -1.56E-04
    12 OT DIIS     0.15E+00    1.4     0.00000334     -3799.9985523736 -4.11E-05
    13 OT DIIS     0.15E+00    1.4     0.00000200     -3799.9985738885 -2.15E-05
    14 OT DIIS     0.15E+00    1.4     0.00000144     -3799.9985801845 -6.30E-06
    15 OT DIIS     0.15E+00    1.4     0.00000110     -3799.9985834004 -3.22E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000818       -0.0000000818
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000824
  Total charge density g-space grids:          -0.0000000824

  Overlap energy of the core charge distribution:               0.00001156391334
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.69104374211292
  Hartree energy:                                            4106.40520659079993
  Exchange-correlation energy:                               -928.62076091519953

  Total energy:                                             -3799.99858340035098

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3799.9985834004

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000078     -3799.9985858831 -2.48E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000818       -0.0000000818
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000824
  Total charge density g-space grids:          -0.0000000824

  Overlap energy of the core charge distribution:               0.00001156391334
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.69134233933391
  Hartree energy:                                            4106.40497794078874
  Exchange-correlation energy:                               -928.62083334517752

  Total energy:                                             -3799.99858588311872

  outer SCF iter =    2 RMS gradient =   0.78E-06 energy =      -3799.9985858831
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.998585883118722

 MD| ***************************************************************************
 MD| Step number                                                           21628
 MD| Time [fs]                                                      10814.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.428370            21.404054
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999858588E+04  -0.379999485483E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00251756     -3794.2090118975 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00144914     -3797.5815040032 -3.37E+00
     3 OT DIIS     0.15E+00    1.4     0.00057269     -3799.3976418401 -1.82E+00
     4 OT DIIS     0.15E+00    1.4     0.00031769     -3799.7738982101 -3.76E-01
     5 OT DIIS     0.15E+00    1.4     0.00018588     -3799.9243459985 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009885     -3799.9870698886 -6.27E-02
     7 OT DIIS     0.15E+00    1.4     0.00005445     -3800.0044250937 -1.74E-02
     8 OT DIIS     0.15E+00    1.4     0.00002831     -3800.0098565422 -5.43E-03
     9 OT DIIS     0.15E+00    1.4     0.00001462     -3800.0113415881 -1.49E-03
    10 OT DIIS     0.15E+00    1.4     0.00000920     -3800.0116767034 -3.35E-04
    11 OT DIIS     0.15E+00    1.4     0.00000502     -3800.0118337191 -1.57E-04
    12 OT DIIS     0.15E+00    1.4     0.00000281     -3800.0118810603 -4.73E-05
    13 OT DIIS     0.15E+00    1.4     0.00000185     -3800.0118934709 -1.24E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0118987334 -5.26E-06
    15 OT DIIS     0.15E+00    1.4     0.00000087     -3800.0119007098 -1.98E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000754       -0.0000000754
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000760
  Total charge density g-space grids:          -0.0000000760

  Overlap energy of the core charge distribution:               0.00001376266515
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.22420775155706
  Hartree energy:                                            4107.44748640856960
  Exchange-correlation energy:                               -928.20952425062694

  Total energy:                                             -3800.01190070981420

  outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -3800.0119007098
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.011900709814199

 MD| ***************************************************************************
 MD| Step number                                                           21636
 MD| Time [fs]                                                      10818.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.601544            21.406770
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001190071E+04  -0.379999487590E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244339     -3794.5212859389 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00141388     -3797.7040783017 -3.18E+00
     3 OT DIIS     0.15E+00    1.4     0.00055841     -3799.4452803049 -1.74E+00
     4 OT DIIS     0.15E+00    1.4     0.00031448     -3799.8037320549 -3.58E-01
     5 OT DIIS     0.15E+00    1.4     0.00018266     -3799.9547361919 -1.51E-01
     6 OT DIIS     0.15E+00    1.4     0.00009471     -3800.0173981045 -6.27E-02
     7 OT DIIS     0.15E+00    1.4     0.00005221     -3800.0333203562 -1.59E-02
     8 OT DIIS     0.15E+00    1.4     0.00002759     -3800.0382912757 -4.97E-03
     9 OT DIIS     0.15E+00    1.4     0.00001443     -3800.0397129102 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000899     -3800.0400512913 -3.38E-04
    11 OT DIIS     0.15E+00    1.4     0.00000481     -3800.0402053475 -1.54E-04
    12 OT DIIS     0.15E+00    1.4     0.00000322     -3800.0402412966 -3.59E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3800.0402609441 -1.96E-05
    14 OT DIIS     0.15E+00    1.4     0.00000118     -3800.0402654110 -4.47E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0402673293 -1.92E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001484       -0.0000001484
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001491
  Total charge density g-space grids:          -0.0000001491

  Overlap energy of the core charge distribution:               0.00001389232400
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.81991948498398
  Hartree energy:                                            4106.28511809189877
  Exchange-correlation energy:                               -928.67123441650119

  Total energy:                                             -3800.04026732927241

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0402673293
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.040267329272410

 MD| ***************************************************************************
 MD| Step number                                                           21644
 MD| Time [fs]                                                      10822.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.443430            21.409263
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004026733E+04  -0.379999493146E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00230998     -3795.0617028725 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00134167     -3797.9116854206 -2.85E+00
     3 OT DIIS     0.15E+00    1.4     0.00052569     -3799.4855263887 -1.57E+00
     4 OT DIIS     0.15E+00    1.4     0.00029582     -3799.8036308571 -3.18E-01
     5 OT DIIS     0.15E+00    1.4     0.00017027     -3799.9383506212 -1.35E-01
     6 OT DIIS     0.15E+00    1.4     0.00008966     -3799.9921766862 -5.38E-02
     7 OT DIIS     0.15E+00    1.4     0.00004982     -3800.0064318292 -1.43E-02
     8 OT DIIS     0.15E+00    1.4     0.00002640     -3800.0109703394 -4.54E-03
     9 OT DIIS     0.15E+00    1.4     0.00001376     -3800.0122770056 -1.31E-03
    10 OT DIIS     0.15E+00    1.4     0.00000859     -3800.0125807164 -3.04E-04
    11 OT DIIS     0.15E+00    1.4     0.00000460     -3800.0127194991 -1.39E-04
    12 OT DIIS     0.15E+00    1.4     0.00000271     -3800.0127568742 -3.74E-05
    13 OT DIIS     0.15E+00    1.4     0.00000176     -3800.0127680950 -1.12E-05
    14 OT DIIS     0.15E+00    1.4     0.00000110     -3800.0127727380 -4.64E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3800.0127742606 -1.52E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000912       -0.0000000912
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000918
  Total charge density g-space grids:          -0.0000000918

  Overlap energy of the core charge distribution:               0.00000954879682
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.97461448465037
  Hartree energy:                                            4107.62771307694584
  Exchange-correlation energy:                               -928.14102698898660

  Total energy:                                             -3800.01277426057095

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3800.0127742606
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.012774260570950

 MD| ***************************************************************************
 MD| Step number                                                           21652
 MD| Time [fs]                                                      10826.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.020552            21.413641
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001277426E+04  -0.379999495308E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00228775     -3795.1585434540 -3.80E+03
     2 OT DIIS     0.15E+00    1.4     0.00132403     -3797.9487297993 -2.79E+00
     3 OT DIIS     0.15E+00    1.4     0.00052265     -3799.4765947670 -1.53E+00
     4 OT DIIS     0.15E+00    1.4     0.00029389     -3799.7910893004 -3.14E-01
     5 OT DIIS     0.15E+00    1.4     0.00016902     -3799.9242349258 -1.33E-01
     6 OT DIIS     0.15E+00    1.4     0.00008799     -3799.9777153129 -5.35E-02
     7 OT DIIS     0.15E+00    1.4     0.00004898     -3799.9913770616 -1.37E-02
     8 OT DIIS     0.15E+00    1.4     0.00002586     -3799.9957479281 -4.37E-03
     9 OT DIIS     0.15E+00    1.4     0.00001354     -3799.9969863514 -1.24E-03
    10 OT DIIS     0.15E+00    1.4     0.00000815     -3799.9972935445 -3.07E-04
    11 OT DIIS     0.15E+00    1.4     0.00000433     -3799.9974189838 -1.25E-04
    12 OT DIIS     0.15E+00    1.4     0.00000293     -3799.9974469321 -2.79E-05
    13 OT DIIS     0.15E+00    1.4     0.00000152     -3799.9974634601 -1.65E-05
    14 OT DIIS     0.15E+00    1.4     0.00000100     -3799.9974669116 -3.45E-06

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:      -1780.0000000270       -0.0000000270
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000276
  Total charge density g-space grids:          -0.0000000276

  Overlap energy of the core charge distribution:               0.00001077089290
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.64463696092298
  Hartree energy:                                            4106.43888199966386
  Exchange-correlation energy:                               -928.60691226113545

  Total energy:                                             -3799.99746691163364

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3799.9974669116
  outer SCF loop converged in   1 iterations or   14 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.997466911633637

 MD| ***************************************************************************
 MD| Step number                                                           21660
 MD| Time [fs]                                                      10830.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     22.595976            21.415060
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999746691E+04  -0.379999495610E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238689     -3794.7553759412 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00137936     -3797.7918632230 -3.04E+00
     3 OT DIIS     0.15E+00    1.4     0.00054550     -3799.4458925286 -1.65E+00
     4 OT DIIS     0.15E+00    1.4     0.00030294     -3799.7898820021 -3.44E-01
     5 OT DIIS     0.15E+00    1.4     0.00017613     -3799.9287608889 -1.39E-01
     6 OT DIIS     0.15E+00    1.4     0.00009195     -3799.9861413004 -5.74E-02
     7 OT DIIS     0.15E+00    1.4     0.00005061     -3800.0010637524 -1.49E-02
     8 OT DIIS     0.15E+00    1.4     0.00002666     -3800.0057185135 -4.65E-03
     9 OT DIIS     0.15E+00    1.4     0.00001373     -3800.0070464540 -1.33E-03
    10 OT DIIS     0.15E+00    1.4     0.00000873     -3800.0073404375 -2.94E-04
    11 OT DIIS     0.15E+00    1.4     0.00000477     -3800.0074820838 -1.42E-04
    12 OT DIIS     0.15E+00    1.4     0.00000255     -3800.0075260385 -4.40E-05
    13 OT DIIS     0.15E+00    1.4     0.00000162     -3800.0075364384 -1.04E-05
    14 OT DIIS     0.15E+00    1.4     0.00000109     -3800.0075401255 -3.69E-06
    15 OT DIIS     0.15E+00    1.4     0.00000076     -3800.0075417588 -1.63E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998701        0.0000001299
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001293
  Total charge density g-space grids:           0.0000001293

  Overlap energy of the core charge distribution:               0.00001732527173
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.48185160620460
  Hartree energy:                                            4106.55309713493625
  Exchange-correlation energy:                               -928.56842344324787

  Total energy:                                             -3800.00754175881366

  outer SCF iter =    1 RMS gradient =   0.76E-06 energy =      -3800.0075417588
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.007541758813659

 MD| ***************************************************************************
 MD| Step number                                                           21668
 MD| Time [fs]                                                      10834.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.448780            21.417478
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000754176E+04  -0.379999497107E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00246189     -3794.4125028805 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00142359     -3797.6422143456 -3.23E+00
     3 OT DIIS     0.15E+00    1.4     0.00056427     -3799.4066784591 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031385     -3799.7743130021 -3.68E-01
     5 OT DIIS     0.15E+00    1.4     0.00018102     -3799.9245923064 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009507     -3799.9853057760 -6.07E-02
     7 OT DIIS     0.15E+00    1.4     0.00005274     -3800.0013855778 -1.61E-02
     8 OT DIIS     0.15E+00    1.4     0.00002774     -3800.0065116761 -5.13E-03
     9 OT DIIS     0.15E+00    1.4     0.00001450     -3800.0079552201 -1.44E-03
    10 OT DIIS     0.15E+00    1.4     0.00000898     -3800.0083020857 -3.47E-04
    11 OT DIIS     0.15E+00    1.4     0.00000496     -3800.0084547278 -1.53E-04
    12 OT DIIS     0.15E+00    1.4     0.00000339     -3800.0084935119 -3.88E-05
    13 OT DIIS     0.15E+00    1.4     0.00000185     -3800.0085171508 -2.36E-05
    14 OT DIIS     0.15E+00    1.4     0.00000129     -3800.0085227510 -5.60E-06
    15 OT DIIS     0.15E+00    1.4     0.00000097     -3800.0085253927 -2.64E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999997221        0.0000002779
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000002773
  Total charge density g-space grids:           0.0000002773

  Overlap energy of the core charge distribution:               0.00001414518992
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.76239907319632
  Hartree energy:                                            4107.79716881890636
  Exchange-correlation energy:                               -928.09402304798436

  Total energy:                                             -3800.00852539267089

  outer SCF iter =    1 RMS gradient =   0.97E-06 energy =      -3800.0085253927
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.008525392670890

 MD| ***************************************************************************
 MD| Step number                                                           21676
 MD| Time [fs]                                                      10838.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.917889            21.420423
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000852539E+04  -0.379999498703E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00246289     -3794.4562593414 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00142144     -3797.6860089735 -3.23E+00
     3 OT DIIS     0.15E+00    1.4     0.00056482     -3799.4405249738 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031677     -3799.8073437105 -3.67E-01
     5 OT DIIS     0.15E+00    1.4     0.00018387     -3799.9597310255 -1.52E-01
     6 OT DIIS     0.15E+00    1.4     0.00009537     -3800.0228297546 -6.31E-02
     7 OT DIIS     0.15E+00    1.4     0.00005252     -3800.0389295208 -1.61E-02
     8 OT DIIS     0.15E+00    1.4     0.00002763     -3800.0439612299 -5.03E-03
     9 OT DIIS     0.15E+00    1.4     0.00001430     -3800.0453858828 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000892     -3800.0457141145 -3.28E-04
    11 OT DIIS     0.15E+00    1.4     0.00000480     -3800.0458641131 -1.50E-04
    12 OT DIIS     0.15E+00    1.4     0.00000318     -3800.0459003392 -3.62E-05
    13 OT DIIS     0.15E+00    1.4     0.00000177     -3800.0459194039 -1.91E-05
    14 OT DIIS     0.15E+00    1.4     0.00000121     -3800.0459239567 -4.55E-06
    15 OT DIIS     0.15E+00    1.4     0.00000089     -3800.0459259800 -2.02E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998452        0.0000001548
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001542
  Total charge density g-space grids:           0.0000001542

  Overlap energy of the core charge distribution:               0.00001291032338
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.50750963523069
  Hartree energy:                                            4105.80444623393942
  Exchange-correlation energy:                               -928.88381037749355

  Total energy:                                             -3800.04592597997907

  outer SCF iter =    1 RMS gradient =   0.89E-06 energy =      -3800.0459259800
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.045925979979074

 MD| ***************************************************************************
 MD| Step number                                                           21684
 MD| Time [fs]                                                      10842.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.366842            21.422695
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004592598E+04  -0.379999504647E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00242317     -3794.6168575932 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140457     -3797.7513179181 -3.13E+00
     3 OT DIIS     0.15E+00    1.4     0.00055158     -3799.4711617225 -1.72E+00
     4 OT DIIS     0.15E+00    1.4     0.00030901     -3799.8221055332 -3.51E-01
     5 OT DIIS     0.15E+00    1.4     0.00018127     -3799.9659127702 -1.44E-01
     6 OT DIIS     0.15E+00    1.4     0.00009616     -3800.0263955992 -6.05E-02
     7 OT DIIS     0.15E+00    1.4     0.00005305     -3800.0428597086 -1.65E-02
     8 OT DIIS     0.15E+00    1.4     0.00002796     -3800.0480350372 -5.18E-03
     9 OT DIIS     0.15E+00    1.4     0.00001446     -3800.0495085997 -1.47E-03
    10 OT DIIS     0.15E+00    1.4     0.00000920     -3800.0498387684 -3.30E-04
    11 OT DIIS     0.15E+00    1.4     0.00000514     -3800.0499960722 -1.57E-04
    12 OT DIIS     0.15E+00    1.4     0.00000269     -3800.0500495583 -5.35E-05
    13 OT DIIS     0.15E+00    1.4     0.00000170     -3800.0500620570 -1.25E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0500662593 -4.20E-06
    15 OT DIIS     0.15E+00    1.4     0.00000084     -3800.0500685072 -2.25E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999256        0.0000000744
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000738
  Total charge density g-space grids:           0.0000000738

  Overlap energy of the core charge distribution:               0.00001389616645
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2851.71546984054112
  Hartree energy:                                            4108.51966658048150
  Exchange-correlation energy:                               -927.81113444237997

  Total energy:                                             -3800.05006850716973

  outer SCF iter =    1 RMS gradient =   0.84E-06 energy =      -3800.0500685072
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.050068507169726

 MD| ***************************************************************************
 MD| Step number                                                           21692
 MD| Time [fs]                                                      10846.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.463120            21.425053
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005006851E+04  -0.379999511008E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236344     -3794.8482627114 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00137311     -3797.8298134052 -2.98E+00
     3 OT DIIS     0.15E+00    1.4     0.00054372     -3799.4816939583 -1.65E+00
     4 OT DIIS     0.15E+00    1.4     0.00030699     -3799.8231440632 -3.41E-01
     5 OT DIIS     0.15E+00    1.4     0.00017503     -3799.9707346831 -1.48E-01
     6 OT DIIS     0.15E+00    1.4     0.00009065     -3800.0286869712 -5.80E-02
     7 OT DIIS     0.15E+00    1.4     0.00005023     -3800.0432989590 -1.46E-02
     8 OT DIIS     0.15E+00    1.4     0.00002648     -3800.0479258047 -4.63E-03
     9 OT DIIS     0.15E+00    1.4     0.00001399     -3800.0492339503 -1.31E-03
    10 OT DIIS     0.15E+00    1.4     0.00000773     -3800.0495992370 -3.65E-04
    11 OT DIIS     0.15E+00    1.4     0.00000502     -3800.0496962107 -9.70E-05
    12 OT DIIS     0.15E+00    1.4     0.00000280     -3800.0497461942 -5.00E-05
    13 OT DIIS     0.15E+00    1.4     0.00000168     -3800.0497614728 -1.53E-05
    14 OT DIIS     0.15E+00    1.4     0.00000112     -3800.0497668026 -5.33E-06
    15 OT DIIS     0.15E+00    1.4     0.00000082     -3800.0497690498 -2.25E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000534       -0.0000000534
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000540
  Total charge density g-space grids:          -0.0000000540

  Overlap energy of the core charge distribution:               0.00001726459486
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.99647760857715
  Hartree energy:                                            4106.14877666607208
  Exchange-correlation energy:                               -928.72095620704590

  Total energy:                                             -3800.04976904978048

  outer SCF iter =    1 RMS gradient =   0.82E-06 energy =      -3800.0497690498
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.049769049780480

 MD| ***************************************************************************
 MD| Step number                                                           21700
 MD| Time [fs]                                                      10850.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.866769            21.427850
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004976905E+04  -0.379999517269E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00229313     -3795.1958027052 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00132374     -3797.9978272212 -2.80E+00
     3 OT DIIS     0.15E+00    1.4     0.00052285     -3799.5183402827 -1.52E+00
     4 OT DIIS     0.15E+00    1.4     0.00029080     -3799.8343456217 -3.16E-01
     5 OT DIIS     0.15E+00    1.4     0.00016965     -3799.9621524219 -1.28E-01
     6 OT DIIS     0.15E+00    1.4     0.00008932     -3800.0150942968 -5.29E-02
     7 OT DIIS     0.15E+00    1.4     0.00004933     -3800.0291690090 -1.41E-02
     8 OT DIIS     0.15E+00    1.4     0.00002602     -3800.0335960554 -4.43E-03
     9 OT DIIS     0.15E+00    1.4     0.00001347     -3800.0348607229 -1.26E-03
    10 OT DIIS     0.15E+00    1.4     0.00000850     -3800.0351469832 -2.86E-04
    11 OT DIIS     0.15E+00    1.4     0.00000474     -3800.0352800774 -1.33E-04
    12 OT DIIS     0.15E+00    1.4     0.00000241     -3800.0353256737 -4.56E-05
    13 OT DIIS     0.15E+00    1.4     0.00000144     -3800.0353360103 -1.03E-05
    14 OT DIIS     0.15E+00    1.4     0.00000102     -3800.0353389326 -2.92E-06
    15 OT DIIS     0.15E+00    1.4     0.00000070     -3800.0353405913 -1.66E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001478       -0.0000001478
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001484
  Total charge density g-space grids:          -0.0000001484

  Overlap energy of the core charge distribution:               0.00001241146763
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.71655012563588
  Hartree energy:                                            4107.09942689196942
  Exchange-correlation energy:                               -928.37724563841084

  Total energy:                                             -3800.03534059131698

  outer SCF iter =    1 RMS gradient =   0.70E-06 energy =      -3800.0353405913
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.035340591316981

 MD| ***************************************************************************
 MD| Step number                                                           21708
 MD| Time [fs]                                                      10854.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.876461            21.430630
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003534059E+04  -0.379999521828E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00230395     -3795.1251241255 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00132972     -3797.9507495493 -2.83E+00
     3 OT DIIS     0.15E+00    1.4     0.00052906     -3799.4881256328 -1.54E+00
     4 OT DIIS     0.15E+00    1.4     0.00029539     -3799.8116807138 -3.24E-01
     5 OT DIIS     0.15E+00    1.4     0.00016838     -3799.9468725801 -1.35E-01
     6 OT DIIS     0.15E+00    1.4     0.00008730     -3799.9999331816 -5.31E-02
     7 OT DIIS     0.15E+00    1.4     0.00004854     -3800.0133879593 -1.35E-02
     8 OT DIIS     0.15E+00    1.4     0.00002555     -3800.0177102433 -4.32E-03
     9 OT DIIS     0.15E+00    1.4     0.00001330     -3800.0189328006 -1.22E-03
    10 OT DIIS     0.15E+00    1.4     0.00000714     -3800.0192646800 -3.32E-04
    11 OT DIIS     0.15E+00    1.4     0.00000456     -3800.0193467642 -8.21E-05
    12 OT DIIS     0.15E+00    1.4     0.00000259     -3800.0193862252 -3.95E-05
    13 OT DIIS     0.15E+00    1.4     0.00000144     -3800.0193989099 -1.27E-05
    14 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0194025165 -3.61E-06

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:      -1780.0000000615       -0.0000000615
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000621
  Total charge density g-space grids:          -0.0000000621

  Overlap energy of the core charge distribution:               0.00000973227699
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.42943171197066
  Hartree energy:                                            4108.03891095441213
  Exchange-correlation energy:                               -928.01367053313322

  Total energy:                                             -3800.01940251645101

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0194025165
  outer SCF loop converged in   1 iterations or   14 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.019402516451009

 MD| ***************************************************************************
 MD| Step number                                                           21716
 MD| Time [fs]                                                      10858.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     22.162443            21.431453
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001940252E+04  -0.379999524549E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243609     -3794.5899752842 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00140406     -3797.7489802747 -3.16E+00
     3 OT DIIS     0.15E+00    1.4     0.00055820     -3799.4578995114 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00031192     -3799.8176831277 -3.60E-01
     5 OT DIIS     0.15E+00    1.4     0.00018171     -3799.9650228930 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009523     -3800.0261945373 -6.12E-02
     7 OT DIIS     0.15E+00    1.4     0.00005235     -3800.0422794733 -1.61E-02
     8 OT DIIS     0.15E+00    1.4     0.00002724     -3800.0473028400 -5.02E-03
     9 OT DIIS     0.15E+00    1.4     0.00001392     -3800.0486880867 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000881     -3800.0489889103 -3.01E-04
    11 OT DIIS     0.15E+00    1.5     0.00000478     -3800.0491322971 -1.43E-04
    12 OT DIIS     0.15E+00    1.4     0.00000269     -3800.0491744553 -4.22E-05
    13 OT DIIS     0.15E+00    1.4     0.00000167     -3800.0491860337 -1.16E-05
    14 OT DIIS     0.15E+00    1.4     0.00000111     -3800.0491899468 -3.91E-06
    15 OT DIIS     0.15E+00    1.4     0.00000079     -3800.0491915107 -1.56E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999642        0.0000000358
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000352
  Total charge density g-space grids:           0.0000000352

  Overlap energy of the core charge distribution:               0.00001409193932
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.01171841353380
  Hartree energy:                                            4106.15386475020750
  Exchange-correlation energy:                               -928.74070438439276

  Total energy:                                             -3800.04919151068907

  outer SCF iter =    1 RMS gradient =   0.79E-06 energy =      -3800.0491915107
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.049191510689070

 MD| ***************************************************************************
 MD| Step number                                                           21724
 MD| Time [fs]                                                      10862.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     32.266304            21.443532
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004919151E+04  -0.379999530563E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00250135     -3794.2479017267 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00145048     -3797.5876178948 -3.34E+00
     3 OT DIIS     0.15E+00    1.4     0.00057268     -3799.4243406947 -1.84E+00
     4 OT DIIS     0.15E+00    1.4     0.00032201     -3799.8038443992 -3.80E-01
     5 OT DIIS     0.15E+00    1.4     0.00018788     -3799.9617215487 -1.58E-01
     6 OT DIIS     0.15E+00    1.4     0.00009830     -3800.0276268645 -6.59E-02
     7 OT DIIS     0.15E+00    1.4     0.00005419     -3800.0448101716 -1.72E-02
     8 OT DIIS     0.15E+00    1.4     0.00002865     -3800.0501813806 -5.37E-03
     9 OT DIIS     0.15E+00    1.4     0.00001480     -3800.0517230969 -1.54E-03
    10 OT DIIS     0.15E+00    1.4     0.00000936     -3800.0520687923 -3.46E-04
    11 OT DIIS     0.15E+00    1.4     0.00000515     -3800.0522320227 -1.63E-04
    12 OT DIIS     0.15E+00    1.4     0.00000289     -3800.0522824419 -5.04E-05
    13 OT DIIS     0.15E+00    1.4     0.00000187     -3800.0522959060 -1.35E-05
    14 OT DIIS     0.15E+00    1.4     0.00000128     -3800.0523009939 -5.09E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0523033312 -2.34E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999518        0.0000000482
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000476
  Total charge density g-space grids:           0.0000000476

  Overlap energy of the core charge distribution:               0.00001434650489
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2851.97180501858338
  Hartree energy:                                            4108.32581117040718
  Exchange-correlation energy:                               -927.87584948473386

  Total energy:                                             -3800.05230333121699

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0523033312
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.052303331216990

 MD| ***************************************************************************
 MD| Step number                                                           21732
 MD| Time [fs]                                                      10866.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.791977            21.446127
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005230333E+04  -0.379999536861E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239533     -3794.6716866565 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139081     -3797.7338987542 -3.06E+00
     3 OT DIIS     0.15E+00    1.4     0.00054978     -3799.4269748545 -1.69E+00
     4 OT DIIS     0.15E+00    1.4     0.00031041     -3799.7757739334 -3.49E-01
     5 OT DIIS     0.15E+00    1.4     0.00017626     -3799.9266979977 -1.51E-01
     6 OT DIIS     0.15E+00    1.4     0.00009150     -3799.9850653007 -5.84E-02
     7 OT DIIS     0.15E+00    1.4     0.00005084     -3799.9998684295 -1.48E-02
     8 OT DIIS     0.15E+00    1.4     0.00002668     -3800.0046041591 -4.74E-03
     9 OT DIIS     0.15E+00    1.4     0.00001395     -3800.0059311477 -1.33E-03
    10 OT DIIS     0.15E+00    1.4     0.00000755     -3800.0062940529 -3.63E-04
    11 OT DIIS     0.15E+00    1.4     0.00000471     -3800.0063880485 -9.40E-05
    12 OT DIIS     0.15E+00    1.4     0.00000271     -3800.0064290534 -4.10E-05
    13 OT DIIS     0.15E+00    1.4     0.00000148     -3800.0064427557 -1.37E-05
    14 OT DIIS     0.15E+00    1.4     0.00000093     -3800.0064464165 -3.66E-06

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:      -1780.0000000935       -0.0000000935
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000942
  Total charge density g-space grids:          -0.0000000942

  Overlap energy of the core charge distribution:               0.00000982383884
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.71954500776974
  Hartree energy:                                            4106.36825795488221
  Exchange-correlation energy:                               -928.62017482101544

  Total energy:                                             -3800.00644641650206

  outer SCF iter =    1 RMS gradient =   0.93E-06 energy =      -3800.0064464165
  outer SCF loop converged in   1 iterations or   14 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.006446416502058

 MD| ***************************************************************************
 MD| Step number                                                           21740
 MD| Time [fs]                                                      10870.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     21.947309            21.446676
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000644642E+04  -0.379999538074E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00230903     -3795.0569811965 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00133452     -3797.8997566816 -2.84E+00
     3 OT DIIS     0.15E+00    1.4     0.00052424     -3799.4468502935 -1.55E+00
     4 OT DIIS     0.15E+00    1.4     0.00029151     -3799.7638326398 -3.17E-01
     5 OT DIIS     0.15E+00    1.4     0.00016927     -3799.8921577343 -1.28E-01
     6 OT DIIS     0.15E+00    1.4     0.00008926     -3799.9445348804 -5.24E-02
     7 OT DIIS     0.15E+00    1.4     0.00004931     -3799.9585489050 -1.40E-02
     8 OT DIIS     0.15E+00    1.4     0.00002623     -3799.9629672483 -4.42E-03
     9 OT DIIS     0.15E+00    1.4     0.00001368     -3799.9642608648 -1.29E-03
    10 OT DIIS     0.15E+00    1.4     0.00000875     -3799.9645581965 -2.97E-04
    11 OT DIIS     0.15E+00    1.4     0.00000502     -3799.9647013691 -1.43E-04
    12 OT DIIS     0.15E+00    1.4     0.00000271     -3799.9647539742 -5.26E-05
    13 OT DIIS     0.15E+00    1.4     0.00000176     -3799.9647678301 -1.39E-05
    14 OT DIIS     0.15E+00    1.4     0.00000132     -3799.9647726710 -4.84E-06
    15 OT DIIS     0.15E+00    1.4     0.00000097     -3799.9647759817 -3.31E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000002385       -0.0000002385
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002391
  Total charge density g-space grids:          -0.0000002391

  Overlap energy of the core charge distribution:               0.00000969920440
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.53039454673126
  Hartree energy:                                            4107.27776065940088
  Exchange-correlation energy:                               -928.29885650507060

  Total energy:                                             -3799.96477598171214

  outer SCF iter =    1 RMS gradient =   0.97E-06 energy =      -3799.9647759817
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.964775981712137

 MD| ***************************************************************************
 MD| Step number                                                           21748
 MD| Time [fs]                                                      10874.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.470141            21.448873
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379996477598E+04  -0.379999534751E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00234069     -3794.8925023336 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00135657     -3797.8141690959 -2.92E+00
     3 OT DIIS     0.15E+00    1.4     0.00053800     -3799.4214854813 -1.61E+00
     4 OT DIIS     0.15E+00    1.4     0.00030222     -3799.7552074885 -3.34E-01
     5 OT DIIS     0.15E+00    1.4     0.00017404     -3799.8956329805 -1.40E-01
     6 OT DIIS     0.15E+00    1.4     0.00008981     -3799.9526728956 -5.70E-02
     7 OT DIIS     0.15E+00    1.4     0.00004935     -3799.9670126834 -1.43E-02
     8 OT DIIS     0.15E+00    1.4     0.00002592     -3799.9714645420 -4.45E-03
     9 OT DIIS     0.15E+00    1.4     0.00001342     -3799.9727168008 -1.25E-03
    10 OT DIIS     0.15E+00    1.4     0.00000714     -3799.9730526314 -3.36E-04
    11 OT DIIS     0.15E+00    1.4     0.00000451     -3799.9731339519 -8.13E-05
    12 OT DIIS     0.15E+00    1.4     0.00000253     -3799.9731718026 -3.79E-05
    13 OT DIIS     0.15E+00    1.4     0.00000137     -3799.9731836963 -1.19E-05
    14 OT DIIS     0.15E+00    1.4     0.00000084     -3799.9731868217 -3.13E-06

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:      -1779.9999999689        0.0000000311
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000304
  Total charge density g-space grids:           0.0000000304

  Overlap energy of the core charge distribution:               0.00001240187545
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.13618869002039
  Hartree energy:                                            4106.83658490603648
  Exchange-correlation energy:                               -928.47188843764593

  Total energy:                                             -3799.97318682169225

  outer SCF iter =    1 RMS gradient =   0.84E-06 energy =      -3799.9731868217
  outer SCF loop converged in   1 iterations or   14 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.973186821692252

 MD| ***************************************************************************
 MD| Step number                                                           21756
 MD| Time [fs]                                                      10878.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     22.352862            21.449846
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379997318682E+04  -0.379999532366E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238926     -3794.7201698257 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00138213     -3797.7638682125 -3.04E+00
     3 OT DIIS     0.15E+00    1.4     0.00054635     -3799.4260196419 -1.66E+00
     4 OT DIIS     0.15E+00    1.4     0.00030556     -3799.7704833524 -3.44E-01
     5 OT DIIS     0.15E+00    1.4     0.00017740     -3799.9124249751 -1.42E-01
     6 OT DIIS     0.15E+00    1.4     0.00009409     -3799.9703064968 -5.79E-02
     7 OT DIIS     0.15E+00    1.4     0.00005221     -3799.9860220317 -1.57E-02
     8 OT DIIS     0.15E+00    1.4     0.00002743     -3799.9910322914 -5.01E-03
     9 OT DIIS     0.15E+00    1.4     0.00001424     -3799.9924434010 -1.41E-03
    10 OT DIIS     0.15E+00    1.4     0.00000898     -3799.9927650984 -3.22E-04
    11 OT DIIS     0.15E+00    1.4     0.00000499     -3799.9929153082 -1.50E-04
    12 OT DIIS     0.15E+00    1.4     0.00000281     -3799.9929636063 -4.83E-05
    13 OT DIIS     0.15E+00    1.4     0.00000191     -3799.9929763036 -1.27E-05
    14 OT DIIS     0.15E+00    1.4     0.00000130     -3799.9929822872 -5.98E-06
    15 OT DIIS     0.15E+00    1.4     0.00000097     -3799.9929848102 -2.52E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998644        0.0000001356
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001350
  Total charge density g-space grids:           0.0000001350

  Overlap energy of the core charge distribution:               0.00001335333328
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.88725818837838
  Hartree energy:                                            4106.99560236887373
  Exchange-correlation energy:                               -928.40177433882104

  Total energy:                                             -3799.99298481021287

  outer SCF iter =    1 RMS gradient =   0.97E-06 energy =      -3799.9929848102
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.992984810212874

 MD| ***************************************************************************
 MD| Step number                                                           21764
 MD| Time [fs]                                                      10882.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.219003            21.452801
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999298481E+04  -0.379999532116E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238787     -3794.7503826612 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138233     -3797.7905875872 -3.04E+00
     3 OT DIIS     0.15E+00    1.4     0.00054612     -3799.4558378393 -1.67E+00
     4 OT DIIS     0.15E+00    1.4     0.00030834     -3799.7986607743 -3.43E-01
     5 OT DIIS     0.15E+00    1.4     0.00017817     -3799.9446320642 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009253     -3800.0041646081 -5.95E-02
     7 OT DIIS     0.15E+00    1.4     0.00005112     -3800.0193409949 -1.52E-02
     8 OT DIIS     0.15E+00    1.4     0.00002692     -3800.0241181878 -4.78E-03
     9 OT DIIS     0.15E+00    1.4     0.00001392     -3800.0254760973 -1.36E-03
    10 OT DIIS     0.15E+00    1.4     0.00000866     -3800.0257877721 -3.12E-04
    11 OT DIIS     0.15E+00    1.4     0.00000460     -3800.0259292487 -1.41E-04
    12 OT DIIS     0.15E+00    1.4     0.00000304     -3800.0259618411 -3.26E-05
    13 OT DIIS     0.15E+00    1.4     0.00000160     -3800.0259790646 -1.72E-05
    14 OT DIIS     0.15E+00    1.4     0.00000106     -3800.0259826889 -3.62E-06
    15 OT DIIS     0.15E+00    1.4     0.00000076     -3800.0259841241 -1.44E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000040       -0.0000000040
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000046
  Total charge density g-space grids:          -0.0000000046

  Overlap energy of the core charge distribution:               0.00001160042672
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.44270382156765
  Hartree energy:                                            4107.28739497050265
  Exchange-correlation energy:                               -928.28201013461648

  Total energy:                                             -3800.02598412409816

  outer SCF iter =    1 RMS gradient =   0.76E-06 energy =      -3800.0259841241
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.025984124098159

 MD| ***************************************************************************
 MD| Step number                                                           21772
 MD| Time [fs]                                                      10886.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.850591            21.455339
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002598412E+04  -0.379999535361E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238098     -3794.7884895290 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00137622     -3797.8094774999 -3.02E+00
     3 OT DIIS     0.15E+00    1.4     0.00054237     -3799.4565379004 -1.65E+00
     4 OT DIIS     0.15E+00    1.4     0.00030491     -3799.7941149071 -3.38E-01
     5 OT DIIS     0.15E+00    1.4     0.00017473     -3799.9372331314 -1.43E-01
     6 OT DIIS     0.15E+00    1.4     0.00009121     -3799.9938125174 -5.66E-02
     7 OT DIIS     0.15E+00    1.4     0.00005069     -3800.0084412075 -1.46E-02
     8 OT DIIS     0.15E+00    1.4     0.00002658     -3800.0131223538 -4.68E-03
     9 OT DIIS     0.15E+00    1.4     0.00001372     -3800.0144417431 -1.32E-03
    10 OT DIIS     0.15E+00    1.4     0.00000860     -3800.0147408965 -2.99E-04
    11 OT DIIS     0.15E+00    1.4     0.00000461     -3800.0148809244 -1.40E-04
    12 OT DIIS     0.15E+00    1.4     0.00000303     -3800.0149144873 -3.36E-05
    13 OT DIIS     0.15E+00    1.4     0.00000174     -3800.0149309821 -1.65E-05
    14 OT DIIS     0.15E+00    1.4     0.00000115     -3800.0149354976 -4.52E-06
    15 OT DIIS     0.15E+00    1.4     0.00000084     -3800.0149372150 -1.72E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001546       -0.0000001546
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001553
  Total charge density g-space grids:          -0.0000001553

  Overlap energy of the core charge distribution:               0.00001064773408
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.66498280082942
  Hartree energy:                                            4106.39491171009649
  Exchange-correlation energy:                               -928.60075799172500

  Total energy:                                             -3800.01493721504266

  outer SCF iter =    1 RMS gradient =   0.84E-06 energy =      -3800.0149372150
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.014937215042664

 MD| ***************************************************************************
 MD| Step number                                                           21780
 MD| Time [fs]                                                      10890.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.595377            21.457584
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001493722E+04  -0.379999537416E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239916     -3794.6841829124 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00138976     -3797.7558950775 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00054353     -3799.4387507013 -1.68E+00
     4 OT DIIS     0.15E+00    1.4     0.00030362     -3799.7785137815 -3.40E-01
     5 OT DIIS     0.15E+00    1.4     0.00017819     -3799.9167670559 -1.38E-01
     6 OT DIIS     0.15E+00    1.4     0.00009322     -3799.9756474953 -5.89E-02
     7 OT DIIS     0.15E+00    1.4     0.00005092     -3799.9911301974 -1.55E-02
     8 OT DIIS     0.15E+00    1.4     0.00002681     -3799.9958638350 -4.73E-03
     9 OT DIIS     0.15E+00    1.4     0.00001386     -3799.9972104554 -1.35E-03
    10 OT DIIS     0.15E+00    1.4     0.00000877     -3799.9975128570 -3.02E-04
    11 OT DIIS     0.15E+00    1.4     0.00000476     -3799.9976565378 -1.44E-04
    12 OT DIIS     0.15E+00    1.4     0.00000264     -3799.9976989804 -4.24E-05
    13 OT DIIS     0.15E+00    1.4     0.00000166     -3799.9977101857 -1.12E-05
    14 OT DIIS     0.15E+00    1.4     0.00000111     -3799.9977140272 -3.84E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3799.9977156613 -1.63E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000519       -0.0000000519
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000525
  Total charge density g-space grids:          -0.0000000525

  Overlap energy of the core charge distribution:               0.00001556081429
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.21396051370175
  Hartree energy:                                            4107.46305687750646
  Exchange-correlation energy:                               -928.20066423137177

  Total energy:                                             -3799.99771566132767

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3799.9977156613
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.997715661327675

 MD| ***************************************************************************
 MD| Step number                                                           21788
 MD| Time [fs]                                                      10894.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     27.602852            21.463979
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999771566E+04  -0.379999537660E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241586     -3794.6302455362 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00140085     -3797.7446079039 -3.11E+00
     3 OT DIIS     0.15E+00    1.4     0.00055128     -3799.4583919848 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00030921     -3799.8087555669 -3.50E-01
     5 OT DIIS     0.15E+00    1.4     0.00017866     -3799.9555544781 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009320     -3800.0154089061 -5.99E-02
     7 OT DIIS     0.15E+00    1.4     0.00005126     -3800.0308805888 -1.55E-02
     8 OT DIIS     0.15E+00    1.4     0.00002695     -3800.0356889884 -4.81E-03
     9 OT DIIS     0.15E+00    1.4     0.00001394     -3800.0370490016 -1.36E-03
    10 OT DIIS     0.15E+00    1.4     0.00000875     -3800.0373593780 -3.10E-04
    11 OT DIIS     0.15E+00    1.4     0.00000467     -3800.0375045447 -1.45E-04
    12 OT DIIS     0.15E+00    1.4     0.00000312     -3800.0375382391 -3.37E-05
    13 OT DIIS     0.15E+00    1.4     0.00000165     -3800.0375569252 -1.87E-05
    14 OT DIIS     0.15E+00    1.4     0.00000111     -3800.0375608630 -3.94E-06
    15 OT DIIS     0.15E+00    1.4     0.00000082     -3800.0375625259 -1.66E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999016        0.0000000984
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000978
  Total charge density g-space grids:           0.0000000978

  Overlap energy of the core charge distribution:               0.00001597222361
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.18506881642315
  Hartree energy:                                            4106.02541148691034
  Exchange-correlation energy:                               -928.77397441943117

  Total energy:                                             -3800.03756252585208

  outer SCF iter =    1 RMS gradient =   0.82E-06 energy =      -3800.0375625259
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.037562525852081

 MD| ***************************************************************************
 MD| Step number                                                           21796
 MD| Time [fs]                                                      10898.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.669029            21.466254
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003756253E+04  -0.379999542013E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239820     -3794.7008203835 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00139210     -3797.7720336494 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00054864     -3799.4656647867 -1.69E+00
     4 OT DIIS     0.15E+00    1.4     0.00030663     -3799.8146068176 -3.49E-01
     5 OT DIIS     0.15E+00    1.4     0.00017683     -3799.9591797999 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009370     -3800.0170107791 -5.78E-02
     7 OT DIIS     0.15E+00    1.4     0.00005198     -3800.0326211314 -1.56E-02
     8 OT DIIS     0.15E+00    1.4     0.00002735     -3800.0375896607 -4.97E-03
     9 OT DIIS     0.15E+00    1.4     0.00001409     -3800.0389914786 -1.40E-03
    10 OT DIIS     0.15E+00    1.4     0.00000884     -3800.0393040947 -3.13E-04
    11 OT DIIS     0.15E+00    1.4     0.00000483     -3800.0394483413 -1.44E-04
    12 OT DIIS     0.15E+00    1.4     0.00000260     -3800.0394929864 -4.46E-05
    13 OT DIIS     0.15E+00    1.4     0.00000170     -3800.0395034729 -1.05E-05
    14 OT DIIS     0.15E+00    1.4     0.00000113     -3800.0395077648 -4.29E-06
    15 OT DIIS     0.15E+00    1.4     0.00000080     -3800.0395095164 -1.75E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999910        0.0000000090
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000084
  Total charge density g-space grids:           0.0000000084

  Overlap energy of the core charge distribution:               0.00000939988917
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.66469763168288
  Hartree energy:                                            4107.83138254768073
  Exchange-correlation energy:                               -928.06151471371777

  Total energy:                                             -3800.03950951644310

  outer SCF iter =    1 RMS gradient =   0.80E-06 energy =      -3800.0395095164
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.039509516443104

 MD| ***************************************************************************
 MD| Step number                                                           21804
 MD| Time [fs]                                                      10902.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.605837            21.468444
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003950952E+04  -0.379999546526E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00232207     -3795.0254883377 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00134828     -3797.9030044062 -2.88E+00
     3 OT DIIS     0.15E+00    1.4     0.00053545     -3799.4944368108 -1.59E+00
     4 OT DIIS     0.15E+00    1.4     0.00029957     -3799.8265069655 -3.32E-01
     5 OT DIIS     0.15E+00    1.4     0.00017030     -3799.9660101323 -1.40E-01
     6 OT DIIS     0.15E+00    1.4     0.00008924     -3800.0200158264 -5.40E-02
     7 OT DIIS     0.15E+00    1.4     0.00004959     -3800.0341548988 -1.41E-02
     8 OT DIIS     0.15E+00    1.4     0.00002613     -3800.0386938642 -4.54E-03
     9 OT DIIS     0.15E+00    1.4     0.00001373     -3800.0399834709 -1.29E-03
    10 OT DIIS     0.15E+00    1.4     0.00000806     -3800.0403193567 -3.36E-04
    11 OT DIIS     0.15E+00    1.4     0.00000485     -3800.0404350033 -1.16E-04
    12 OT DIIS     0.15E+00    1.4     0.00000323     -3800.0404756277 -4.06E-05
    13 OT DIIS     0.15E+00    1.4     0.00000183     -3800.0404981443 -2.25E-05
    14 OT DIIS     0.15E+00    1.4     0.00000132     -3800.0405041569 -6.01E-06
    15 OT DIIS     0.15E+00    1.4     0.00000100     -3800.0405073225 -3.17E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1779.9999999809        0.0000000191
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000185
  Total charge density g-space grids:           0.0000000185

  Overlap energy of the core charge distribution:               0.00001260095332
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.73956471073825
  Hartree energy:                                            4106.33749834218906
  Exchange-correlation energy:                               -928.64349859442132

  Total energy:                                             -3800.04050732251926

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0405073225

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000074     -3800.0405095238 -2.20E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1779.9999999809        0.0000000191
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000185
  Total charge density g-space grids:           0.0000000185

  Overlap energy of the core charge distribution:               0.00001260095332
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.74005263913432
  Hartree energy:                                            4106.33713359223384
  Exchange-correlation energy:                               -928.64362397409923

  Total energy:                                             -3800.04050952375701

  outer SCF iter =    2 RMS gradient =   0.74E-06 energy =      -3800.0405095238
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.040509523757009

 MD| ***************************************************************************
 MD| Step number                                                           21812
 MD| Time [fs]                                                      10906.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.844791            21.472887
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004050952E+04  -0.379999551099E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00230416     -3795.1186408405 -3.80E+03
     2 OT DIIS     0.15E+00    1.3     0.00133238     -3797.9489842062 -2.83E+00
     3 OT DIIS     0.15E+00    1.4     0.00052454     -3799.4930033111 -1.54E+00
     4 OT DIIS     0.15E+00    1.4     0.00029256     -3799.8096880596 -3.17E-01
     5 OT DIIS     0.15E+00    1.4     0.00016814     -3799.9404106040 -1.31E-01
     6 OT DIIS     0.15E+00    1.4     0.00008792     -3799.9924538220 -5.20E-02
     7 OT DIIS     0.15E+00    1.4     0.00004876     -3800.0060119975 -1.36E-02
     8 OT DIIS     0.15E+00    1.4     0.00002550     -3800.0103486836 -4.34E-03
     9 OT DIIS     0.15E+00    1.4     0.00001306     -3800.0115637683 -1.22E-03
    10 OT DIIS     0.15E+00    1.4     0.00000828     -3800.0118287943 -2.65E-04
    11 OT DIIS     0.15E+00    1.4     0.00000448     -3800.0119561217 -1.27E-04
    12 OT DIIS     0.15E+00    1.4     0.00000256     -3800.0119929468 -3.68E-05
    13 OT DIIS     0.15E+00    1.4     0.00000165     -3800.0120032642 -1.03E-05
    14 OT DIIS     0.15E+00    1.4     0.00000109     -3800.0120072690 -4.00E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3800.0120088526 -1.58E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000060       -0.0000000060
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000067
  Total charge density g-space grids:          -0.0000000067

  Overlap energy of the core charge distribution:               0.00001530162116
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.61202460307049
  Hartree energy:                                            4106.43834226009676
  Exchange-correlation energy:                               -928.58830663541903

  Total energy:                                             -3800.01200885260914

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3800.0120088526
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.012008852609142

 MD| ***************************************************************************
 MD| Step number                                                           21820
 MD| Time [fs]                                                      10910.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.471421            21.474900
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001200885E+04  -0.379999552760E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243131     -3794.5249258863 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140918     -3797.6786339024 -3.15E+00
     3 OT DIIS     0.15E+00    1.4     0.00055545     -3799.4119812982 -1.73E+00
     4 OT DIIS     0.15E+00    1.4     0.00031180     -3799.7676339971 -3.56E-01
     5 OT DIIS     0.15E+00    1.4     0.00018072     -3799.9161779813 -1.49E-01
     6 OT DIIS     0.15E+00    1.4     0.00009453     -3799.9771573199 -6.10E-02
     7 OT DIIS     0.15E+00    1.4     0.00005210     -3799.9930999396 -1.59E-02
     8 OT DIIS     0.15E+00    1.4     0.00002742     -3799.9980909042 -4.99E-03
     9 OT DIIS     0.15E+00    1.4     0.00001441     -3799.9995048216 -1.41E-03
    10 OT DIIS     0.15E+00    1.4     0.00000919     -3799.9998405794 -3.36E-04
    11 OT DIIS     0.15E+00    1.4     0.00000515     -3800.0000044207 -1.64E-04
    12 OT DIIS     0.15E+00    1.4     0.00000359     -3800.0000471558 -4.27E-05
    13 OT DIIS     0.15E+00    1.4     0.00000209     -3800.0000743532 -2.72E-05
    14 OT DIIS     0.15E+00    1.4     0.00000153     -3800.0000817713 -7.42E-06
    15 OT DIIS     0.15E+00    1.4     0.00000118     -3800.0000857477 -3.98E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000001726       -0.0000001726
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001732
  Total charge density g-space grids:          -0.0000001732

  Overlap energy of the core charge distribution:               0.00001286277847
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.70877277402178
  Hartree energy:                                            4107.10476814013964
  Exchange-correlation energy:                               -928.33955514261163

  Total energy:                                             -3800.00008574765025

  outer SCF iter =    1 RMS gradient =   0.12E-05 energy =      -3800.0000857477

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000084     -3800.0000889193 -3.17E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000001726       -0.0000001726
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001732
  Total charge density g-space grids:          -0.0000001732

  Overlap energy of the core charge distribution:               0.00001286277847
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.70876249461708
  Hartree energy:                                            4107.10475279654111
  Exchange-correlation energy:                               -928.33953269123526

  Total energy:                                             -3800.00008891927700

  outer SCF iter =    2 RMS gradient =   0.84E-06 energy =      -3800.0000889193
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.000088919277005

 MD| ***************************************************************************
 MD| Step number                                                           21828
 MD| Time [fs]                                                      10914.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.315176            21.478736
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000008892E+04  -0.379999553216E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00252687     -3794.1445575052 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00145955     -3797.5461370603 -3.40E+00
     3 OT DIIS     0.15E+00    1.4     0.00057639     -3799.3967487933 -1.85E+00
     4 OT DIIS     0.15E+00    1.4     0.00032278     -3799.7778182968 -3.81E-01
     5 OT DIIS     0.15E+00    1.4     0.00018881     -3799.9349078922 -1.57E-01
     6 OT DIIS     0.15E+00    1.4     0.00009864     -3800.0013393349 -6.64E-02
     7 OT DIIS     0.15E+00    1.4     0.00005408     -3800.0187482940 -1.74E-02
     8 OT DIIS     0.15E+00    1.4     0.00002834     -3800.0241223103 -5.37E-03
     9 OT DIIS     0.15E+00    1.4     0.00001479     -3800.0256289223 -1.51E-03
    10 OT DIIS     0.15E+00    1.4     0.00000950     -3800.0259742549 -3.45E-04
    11 OT DIIS     0.15E+00    1.4     0.00000524     -3800.0261484518 -1.74E-04
    12 OT DIIS     0.15E+00    1.4     0.00000349     -3800.0261943754 -4.59E-05
    13 OT DIIS     0.15E+00    1.4     0.00000213     -3800.0262178035 -2.34E-05
    14 OT DIIS     0.15E+00    1.4     0.00000153     -3800.0262249983 -7.19E-06
    15 OT DIIS     0.15E+00    1.4     0.00000117     -3800.0262285824 -3.58E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000002115       -0.0000002115
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002121
  Total charge density g-space grids:          -0.0000002121

  Overlap energy of the core charge distribution:               0.00001216298817
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.15111869960765
  Hartree energy:                                            4106.06779845551318
  Exchange-correlation energy:                               -928.77107351856671

  Total energy:                                             -3800.02622858243649

  outer SCF iter =    1 RMS gradient =   0.12E-05 energy =      -3800.0262285824

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.1     0.00000083     -3800.0262315079 -2.93E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000002115       -0.0000002115
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002121
  Total charge density g-space grids:          -0.0000002121

  Overlap energy of the core charge distribution:               0.00001216298817
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.15158893820171
  Hartree energy:                                            4106.06742665272395
  Exchange-correlation energy:                               -928.77117487979467

  Total energy:                                             -3800.02623150785985

  outer SCF iter =    2 RMS gradient =   0.83E-06 energy =      -3800.0262315079
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.026231507859848

 MD| ***************************************************************************
 MD| Step number                                                           21836
 MD| Time [fs]                                                      10918.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.667499            21.482888
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002623151E+04  -0.379999556259E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244949     -3794.4945740436 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141550     -3797.6930134476 -3.20E+00
     3 OT DIIS     0.15E+00    1.4     0.00056001     -3799.4342186411 -1.74E+00
     4 OT DIIS     0.15E+00    1.4     0.00031296     -3799.7966221238 -3.62E-01
     5 OT DIIS     0.15E+00    1.4     0.00018411     -3799.9433168836 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009686     -3800.0058444570 -6.25E-02
     7 OT DIIS     0.15E+00    1.4     0.00005336     -3800.0224685907 -1.66E-02
     8 OT DIIS     0.15E+00    1.4     0.00002809     -3800.0276767780 -5.21E-03
     9 OT DIIS     0.15E+00    1.4     0.00001452     -3800.0291516046 -1.47E-03
    10 OT DIIS     0.15E+00    1.4     0.00000913     -3800.0294852219 -3.34E-04
    11 OT DIIS     0.15E+00    1.4     0.00000506     -3800.0296388816 -1.54E-04
    12 OT DIIS     0.15E+00    1.4     0.00000263     -3800.0296895667 -5.07E-05
    13 OT DIIS     0.15E+00    1.4     0.00000165     -3800.0297011258 -1.16E-05
    14 OT DIIS     0.15E+00    1.4     0.00000113     -3800.0297049998 -3.87E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3800.0297068701 -1.87E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999783        0.0000000217
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000211
  Total charge density g-space grids:           0.0000000211

  Overlap energy of the core charge distribution:               0.00001035497381
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.59857982920948
  Hartree energy:                                            4107.16429727350078
  Exchange-correlation energy:                               -928.31850994579531

  Total energy:                                             -3800.02970687008929

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3800.0297068701
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.029706870089285

 MD| ***************************************************************************
 MD| Step number                                                           21844
 MD| Time [fs]                                                      10922.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.596595            21.485949
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002970687E+04  -0.379999559616E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00229298     -3795.1715878753 -3.80E+03
     2 OT DIIS     0.15E+00    1.4     0.00132764     -3797.9752628004 -2.80E+00
     3 OT DIIS     0.15E+00    1.4     0.00052418     -3799.5122593655 -1.54E+00
     4 OT DIIS     0.15E+00    1.4     0.00029413     -3799.8289603740 -3.17E-01
     5 OT DIIS     0.15E+00    1.4     0.00016907     -3799.9616268509 -1.33E-01
     6 OT DIIS     0.15E+00    1.4     0.00008809     -3800.0148694002 -5.32E-02
     7 OT DIIS     0.15E+00    1.4     0.00004880     -3800.0286190542 -1.37E-02
     8 OT DIIS     0.15E+00    1.4     0.00002565     -3800.0330083583 -4.39E-03
     9 OT DIIS     0.15E+00    1.4     0.00001323     -3800.0342506814 -1.24E-03
    10 OT DIIS     0.15E+00    1.4     0.00000818     -3800.0345344753 -2.84E-04
    11 OT DIIS     0.15E+00    1.4     0.00000436     -3800.0346595611 -1.25E-04
    12 OT DIIS     0.15E+00    1.4     0.00000290     -3800.0346887365 -2.92E-05
    13 OT DIIS     0.15E+00    1.4     0.00000145     -3800.0347050491 -1.63E-05
    14 OT DIIS     0.15E+00    1.4     0.00000097     -3800.0347080845 -3.04E-06

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:      -1780.0000000119       -0.0000000119
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000125
  Total charge density g-space grids:          -0.0000000125

  Overlap energy of the core charge distribution:               0.00001637189786
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.93627791202380
  Hartree energy:                                            4106.18317794894574
  Exchange-correlation energy:                               -928.68009593540216

  Total energy:                                             -3800.03470808451311

  outer SCF iter =    1 RMS gradient =   0.97E-06 energy =      -3800.0347080845
  outer SCF loop converged in   1 iterations or   14 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.034708084513113

 MD| ***************************************************************************
 MD| Step number                                                           21852
 MD| Time [fs]                                                      10926.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     22.000628            21.486452
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003470808E+04  -0.379999563432E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00228476     -3795.1935225740 -3.80E+03
     2 OT DIIS     0.15E+00    1.4     0.00132742     -3797.9817746464 -2.79E+00
     3 OT DIIS     0.15E+00    1.4     0.00052182     -3799.5234360277 -1.54E+00
     4 OT DIIS     0.15E+00    1.4     0.00029172     -3799.8379755005 -3.15E-01
     5 OT DIIS     0.15E+00    1.4     0.00016812     -3799.9683879726 -1.30E-01
     6 OT DIIS     0.15E+00    1.4     0.00008865     -3800.0205921303 -5.22E-02
     7 OT DIIS     0.15E+00    1.4     0.00004931     -3800.0344730282 -1.39E-02
     8 OT DIIS     0.15E+00    1.4     0.00002606     -3800.0389114310 -4.44E-03
     9 OT DIIS     0.15E+00    1.4     0.00001353     -3800.0401822701 -1.27E-03
    10 OT DIIS     0.15E+00    1.4     0.00000849     -3800.0404738243 -2.92E-04
    11 OT DIIS     0.15E+00    1.4     0.00000456     -3800.0406095252 -1.36E-04
    12 OT DIIS     0.15E+00    1.4     0.00000272     -3800.0406460787 -3.66E-05
    13 OT DIIS     0.15E+00    1.4     0.00000176     -3800.0406576303 -1.16E-05
    14 OT DIIS     0.15E+00    1.4     0.00000110     -3800.0406623535 -4.72E-06
    15 OT DIIS     0.15E+00    1.4     0.00000079     -3800.0406639237 -1.57E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000108       -0.0000000108
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000114
  Total charge density g-space grids:          -0.0000000114

  Overlap energy of the core charge distribution:               0.00001286590434
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.43058999403956
  Hartree energy:                                            4106.55093082740495
  Exchange-correlation energy:                               -928.54811322905914

  Total energy:                                             -3800.04066392368850

  outer SCF iter =    1 RMS gradient =   0.79E-06 energy =      -3800.0406639237
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.040663923688498

 MD| ***************************************************************************
 MD| Step number                                                           21860
 MD| Time [fs]                                                      10930.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.953066            21.488839
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004066392E+04  -0.379999567791E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240153     -3794.6417809555 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139883     -3797.7249943192 -3.08E+00
     3 OT DIIS     0.15E+00    1.4     0.00055176     -3799.4431807801 -1.72E+00
     4 OT DIIS     0.15E+00    1.4     0.00030904     -3799.7958655436 -3.53E-01
     5 OT DIIS     0.15E+00    1.4     0.00017942     -3799.9418213674 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009447     -3800.0017606438 -5.99E-02
     7 OT DIIS     0.15E+00    1.4     0.00005194     -3800.0177467437 -1.60E-02
     8 OT DIIS     0.15E+00    1.4     0.00002707     -3800.0227156310 -4.97E-03
     9 OT DIIS     0.15E+00    1.4     0.00001401     -3800.0240853311 -1.37E-03
    10 OT DIIS     0.15E+00    1.4     0.00000887     -3800.0243953216 -3.10E-04
    11 OT DIIS     0.15E+00    1.4     0.00000470     -3800.0245454677 -1.50E-04
    12 OT DIIS     0.15E+00    1.4     0.00000310     -3800.0245801129 -3.46E-05
    13 OT DIIS     0.15E+00    1.4     0.00000169     -3800.0245981351 -1.80E-05
    14 OT DIIS     0.15E+00    1.4     0.00000113     -3800.0246022641 -4.13E-06
    15 OT DIIS     0.15E+00    1.4     0.00000083     -3800.0246039169 -1.65E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999824        0.0000000176
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000170
  Total charge density g-space grids:           0.0000000170

  Overlap energy of the core charge distribution:               0.00001006758745
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.44852598373700
  Hartree energy:                                            4106.55553538320328
  Exchange-correlation energy:                               -928.55459096943014

  Total energy:                                             -3800.02460391688055

  outer SCF iter =    1 RMS gradient =   0.83E-06 energy =      -3800.0246039169
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.024603916880551

 MD| ***************************************************************************
 MD| Step number                                                           21868
 MD| Time [fs]                                                      10934.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.479415            21.490752
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002460392E+04  -0.379999570570E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244429     -3794.4832443041 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141627     -3797.6703731889 -3.19E+00
     3 OT DIIS     0.15E+00    1.4     0.00055924     -3799.4201482530 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031214     -3799.7810792977 -3.61E-01
     5 OT DIIS     0.15E+00    1.4     0.00018181     -3799.9287658194 -1.48E-01
     6 OT DIIS     0.15E+00    1.4     0.00009571     -3799.9901338186 -6.14E-02
     7 OT DIIS     0.15E+00    1.4     0.00005265     -3800.0065342331 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002747     -3800.0116474955 -5.11E-03
     9 OT DIIS     0.15E+00    1.4     0.00001425     -3800.0130572837 -1.41E-03
    10 OT DIIS     0.15E+00    1.4     0.00000897     -3800.0133800532 -3.23E-04
    11 OT DIIS     0.15E+00    1.4     0.00000479     -3800.0135327559 -1.53E-04
    12 OT DIIS     0.15E+00    2.6     0.00000310     -3800.0135699179 -3.72E-05
    13 OT DIIS     0.15E+00    1.4     0.00000178     -3800.0135871051 -1.72E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0135916634 -4.56E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0135935334 -1.87E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000075       -0.0000000075
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000082
  Total charge density g-space grids:          -0.0000000082

  Overlap energy of the core charge distribution:               0.00001474879040
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.53350320950722
  Hartree energy:                                            4106.50984154202706
  Exchange-correlation energy:                               -928.58286865174227

  Total energy:                                             -3800.01359353339649

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0135935334
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.013593533396488

 MD| ***************************************************************************
 MD| Step number                                                           21876
 MD| Time [fs]                                                      10938.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.152752            21.494243
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001359353E+04  -0.379999572275E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243376     -3794.5251452722 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140790     -3797.6833967981 -3.16E+00
     3 OT DIIS     0.15E+00    1.4     0.00055587     -3799.4085602499 -1.73E+00
     4 OT DIIS     0.15E+00    1.4     0.00031181     -3799.7643572585 -3.56E-01
     5 OT DIIS     0.15E+00    1.4     0.00018293     -3799.9106729240 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009538     -3799.9730766622 -6.24E-02
     7 OT DIIS     0.15E+00    1.4     0.00005269     -3799.9892560475 -1.62E-02
     8 OT DIIS     0.15E+00    1.4     0.00002769     -3799.9943657980 -5.11E-03
     9 OT DIIS     0.15E+00    1.4     0.00001438     -3799.9958056607 -1.44E-03
    10 OT DIIS     0.15E+00    1.4     0.00000907     -3799.9961333223 -3.28E-04
    11 OT DIIS     0.15E+00    1.4     0.00000489     -3799.9962881266 -1.55E-04
    12 OT DIIS     0.15E+00    1.4     0.00000287     -3799.9963307484 -4.26E-05
    13 OT DIIS     0.15E+00    1.4     0.00000179     -3799.9963440079 -1.33E-05
    14 OT DIIS     0.15E+00    1.4     0.00000119     -3799.9963485021 -4.49E-06
    15 OT DIIS     0.15E+00    1.4     0.00000085     -3799.9963503278 -1.83E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999263        0.0000000737
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000731
  Total charge density g-space grids:           0.0000000731

  Overlap energy of the core charge distribution:               0.00001504509542
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.92094629816074
  Hartree energy:                                            4106.22161639964906
  Exchange-correlation energy:                               -928.66484368869419

  Total energy:                                             -3799.99635032776678

  outer SCF iter =    1 RMS gradient =   0.85E-06 energy =      -3799.9963503278
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.996350327766777

 MD| ***************************************************************************
 MD| Step number                                                           21884
 MD| Time [fs]                                                      10942.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.799996            21.496424
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999635033E+04  -0.379999572334E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00242980     -3794.5459876222 -3.79E+03
     2 OT DIIS     0.15E+00    1.5     0.00140825     -3797.6963904577 -3.15E+00
     3 OT DIIS     0.15E+00    1.4     0.00055383     -3799.4259943592 -1.73E+00
     4 OT DIIS     0.15E+00    1.4     0.00031106     -3799.7789575208 -3.53E-01
     5 OT DIIS     0.15E+00    1.4     0.00018005     -3799.9267996337 -1.48E-01
     6 OT DIIS     0.15E+00    1.4     0.00009476     -3799.9868619536 -6.01E-02
     7 OT DIIS     0.15E+00    1.4     0.00005258     -3800.0028202942 -1.60E-02
     8 OT DIIS     0.15E+00    1.4     0.00002761     -3800.0079111729 -5.09E-03
     9 OT DIIS     0.15E+00    1.4     0.00001443     -3800.0093431349 -1.43E-03
    10 OT DIIS     0.15E+00    1.4     0.00000918     -3800.0096736425 -3.31E-04
    11 OT DIIS     0.15E+00    1.4     0.00000500     -3800.0098344664 -1.61E-04
    12 OT DIIS     0.15E+00    1.4     0.00000306     -3800.0098789912 -4.45E-05
    13 OT DIIS     0.15E+00    1.4     0.00000199     -3800.0098945357 -1.55E-05
    14 OT DIIS     0.15E+00    1.4     0.00000136     -3800.0099007335 -6.20E-06
    15 OT DIIS     0.15E+00    1.4     0.00000101     -3800.0099033433 -2.61E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000120       -0.0000000120
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000126
  Total charge density g-space grids:          -0.0000000126

  Overlap energy of the core charge distribution:               0.00001138903272
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.95436150536079
  Hartree energy:                                            4106.18257232204269
  Exchange-correlation energy:                               -928.67276417775929

  Total energy:                                             -3800.00990334330118

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0099033433

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000070     -3800.0099052655 -1.92E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000120       -0.0000000120
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000126
  Total charge density g-space grids:          -0.0000000126

  Overlap energy of the core charge distribution:               0.00001138903272
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.95479342423505
  Hartree energy:                                            4106.18223771387147
  Exchange-correlation energy:                               -928.67286341070042

  Total energy:                                             -3800.00990526553960

  outer SCF iter =    2 RMS gradient =   0.70E-06 energy =      -3800.0099052655
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.009905265539601

 MD| ***************************************************************************
 MD| Step number                                                           21892
 MD| Time [fs]                                                      10946.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     46.083173            21.519510
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000990527E+04  -0.379999573666E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239771     -3794.6918158105 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139070     -3797.7601406663 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00054740     -3799.4491789315 -1.69E+00
     4 OT DIIS     0.15E+00    1.4     0.00030692     -3799.7945668079 -3.45E-01
     5 OT DIIS     0.15E+00    1.4     0.00017614     -3799.9397823896 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009266     -3799.9973300029 -5.75E-02
     7 OT DIIS     0.15E+00    1.4     0.00005165     -3800.0125063824 -1.52E-02
     8 OT DIIS     0.15E+00    1.4     0.00002736     -3800.0173845171 -4.88E-03
     9 OT DIIS     0.15E+00    1.4     0.00001435     -3800.0187837482 -1.40E-03
    10 OT DIIS     0.15E+00    1.4     0.00000900     -3800.0191159117 -3.32E-04
    11 OT DIIS     0.15E+00    1.4     0.00000480     -3800.0192707151 -1.55E-04
    12 OT DIIS     0.15E+00    1.4     0.00000301     -3800.0193095228 -3.88E-05
    13 OT DIIS     0.15E+00    1.4     0.00000191     -3800.0193242674 -1.47E-05
    14 OT DIIS     0.15E+00    1.4     0.00000124     -3800.0193298588 -5.59E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0193319297 -2.07E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999160        0.0000000840
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000834
  Total charge density g-space grids:           0.0000000834

  Overlap energy of the core charge distribution:               0.00001155263798
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.25902587419478
  Hartree energy:                                            4106.68541421501504
  Exchange-correlation energy:                               -928.48969918957641

  Total energy:                                             -3800.01933192970682

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0193319297
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.019331929706823

 MD| ***************************************************************************
 MD| Step number                                                           21900
 MD| Time [fs]                                                      10950.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.962762            21.521787
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001933193E+04  -0.379999575865E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236070     -3794.8348572119 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136650     -3797.8061430126 -2.97E+00
     3 OT DIIS     0.15E+00    1.4     0.00054084     -3799.4333282944 -1.63E+00
     4 OT DIIS     0.15E+00    1.4     0.00030268     -3799.7703497173 -3.37E-01
     5 OT DIIS     0.15E+00    1.4     0.00017552     -3799.9096348871 -1.39E-01
     6 OT DIIS     0.15E+00    1.4     0.00009159     -3799.9669639180 -5.73E-02
     7 OT DIIS     0.15E+00    1.4     0.00005054     -3799.9818622695 -1.49E-02
     8 OT DIIS     0.15E+00    1.4     0.00002644     -3799.9865521224 -4.69E-03
     9 OT DIIS     0.15E+00    1.4     0.00001376     -3799.9878580546 -1.31E-03
    10 OT DIIS     0.15E+00    1.4     0.00000865     -3799.9881609961 -3.03E-04
    11 OT DIIS     0.15E+00    1.4     0.00000463     -3799.9883036620 -1.43E-04
    12 OT DIIS     0.15E+00    1.4     0.00000307     -3799.9883375622 -3.39E-05
    13 OT DIIS     0.15E+00    1.4     0.00000172     -3799.9883551968 -1.76E-05
    14 OT DIIS     0.15E+00    1.4     0.00000118     -3799.9883595809 -4.38E-06
    15 OT DIIS     0.15E+00    1.4     0.00000087     -3799.9883614727 -1.89E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999076        0.0000000924
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000918
  Total charge density g-space grids:           0.0000000918

  Overlap energy of the core charge distribution:               0.00001315679747
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.12546860342127
  Hartree energy:                                            4106.09160173759392
  Exchange-correlation energy:                               -928.73136058856517

  Total energy:                                             -3799.98836147273096

  outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -3799.9883614727
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.988361472730958

 MD| ***************************************************************************
 MD| Step number                                                           21908
 MD| Time [fs]                                                      10954.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.902970            21.523990
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379998836147E+04  -0.379999575180E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241548     -3794.6027950750 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139887     -3797.7146233814 -3.11E+00
     3 OT DIIS     0.15E+00    1.4     0.00055552     -3799.4206578442 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00030981     -3799.7777974415 -3.57E-01
     5 OT DIIS     0.15E+00    1.4     0.00018056     -3799.9228989615 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009452     -3799.9833288944 -6.04E-02
     7 OT DIIS     0.15E+00    1.4     0.00005198     -3799.9992079238 -1.59E-02
     8 OT DIIS     0.15E+00    1.4     0.00002723     -3800.0041704974 -4.96E-03
     9 OT DIIS     0.15E+00    1.4     0.00001420     -3800.0055543268 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000906     -3800.0058722386 -3.18E-04
    11 OT DIIS     0.15E+00    1.4     0.00000500     -3800.0060275885 -1.55E-04
    12 OT DIIS     0.15E+00    1.4     0.00000305     -3800.0060733224 -4.57E-05
    13 OT DIIS     0.15E+00    1.4     0.00000199     -3800.0060893349 -1.60E-05
    14 OT DIIS     0.15E+00    1.4     0.00000141     -3800.0060955242 -6.19E-06
    15 OT DIIS     0.15E+00    1.4     0.00000105     -3800.0060985894 -3.07E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1779.9999999797        0.0000000203
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000196
  Total charge density g-space grids:           0.0000000196

  Overlap energy of the core charge distribution:               0.00001578191073
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.90298900575181
  Hartree energy:                                            4106.24207853057942
  Exchange-correlation energy:                               -928.67709752562632

  Total energy:                                             -3800.00609858936286

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3800.0060985894

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000074     -3800.0061007417 -2.15E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1779.9999999797        0.0000000203
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000196
  Total charge density g-space grids:           0.0000000196

  Overlap energy of the core charge distribution:               0.00001578191073
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.90310749443688
  Hartree energy:                                            4106.24196833859787
  Exchange-correlation energy:                               -928.67710797465008

  Total energy:                                             -3800.00610074168299

  outer SCF iter =    2 RMS gradient =   0.74E-06 energy =      -3800.0061007417
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.006100741682985

 MD| ***************************************************************************
 MD| Step number                                                           21916
 MD| Time [fs]                                                      10958.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.565122            21.527701
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000610074E+04  -0.379999576131E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00248816     -3794.2978518938 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00144442     -3797.6036386496 -3.31E+00
     3 OT DIIS     0.15E+00    1.4     0.00056926     -3799.4275717316 -1.82E+00
     4 OT DIIS     0.15E+00    1.4     0.00031810     -3799.8026179450 -3.75E-01
     5 OT DIIS     0.15E+00    1.4     0.00018604     -3799.9563877008 -1.54E-01
     6 OT DIIS     0.15E+00    1.4     0.00009893     -3800.0206939998 -6.43E-02
     7 OT DIIS     0.15E+00    1.4     0.00005482     -3800.0383065025 -1.76E-02
     8 OT DIIS     0.15E+00    1.4     0.00002875     -3800.0438894961 -5.58E-03
     9 OT DIIS     0.15E+00    1.4     0.00001495     -3800.0454456257 -1.56E-03
    10 OT DIIS     0.15E+00    1.4     0.00000950     -3800.0457987339 -3.53E-04
    11 OT DIIS     0.15E+00    1.4     0.00000511     -3800.0459699505 -1.71E-04
    12 OT DIIS     0.15E+00    1.4     0.00000306     -3800.0460162989 -4.63E-05
    13 OT DIIS     0.15E+00    1.4     0.00000195     -3800.0460313286 -1.50E-05
    14 OT DIIS     0.15E+00    1.4     0.00000128     -3800.0460369947 -5.67E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0460391467 -2.15E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000087       -0.0000000087
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000094
  Total charge density g-space grids:          -0.0000000094

  Overlap energy of the core charge distribution:               0.00001002023590
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.97595390784363
  Hartree energy:                                            4106.85507719352427
  Exchange-correlation energy:                               -928.40299588636651

  Total energy:                                             -3800.04603914674044

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0460391467
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.046039146740441

 MD| ***************************************************************************
 MD| Step number                                                           21924
 MD| Time [fs]                                                      10962.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.045412            21.529996
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004603915E+04  -0.379999580714E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245509     -3794.4113815559 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143010     -3797.6331672546 -3.22E+00
     3 OT DIIS     0.15E+00    1.4     0.00056561     -3799.4289646045 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00031795     -3799.7993994738 -3.70E-01
     5 OT DIIS     0.15E+00    1.4     0.00018368     -3799.9554321466 -1.56E-01
     6 OT DIIS     0.15E+00    1.4     0.00009672     -3800.0185376300 -6.31E-02
     7 OT DIIS     0.15E+00    1.4     0.00005379     -3800.0353017781 -1.68E-02
     8 OT DIIS     0.15E+00    1.4     0.00002835     -3800.0406701006 -5.37E-03
     9 OT DIIS     0.15E+00    1.4     0.00001484     -3800.0421942141 -1.52E-03
    10 OT DIIS     0.15E+00    1.4     0.00000936     -3800.0425531950 -3.59E-04
    11 OT DIIS     0.15E+00    1.4     0.00000507     -3800.0427219235 -1.69E-04
    12 OT DIIS     0.15E+00    1.4     0.00000343     -3800.0427623551 -4.04E-05
    13 OT DIIS     0.15E+00    1.4     0.00000186     -3800.0427858491 -2.35E-05
    14 OT DIIS     0.15E+00    1.4     0.00000127     -3800.0427912793 -5.43E-06
    15 OT DIIS     0.15E+00    1.4     0.00000096     -3800.0427936560 -2.38E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000625       -0.0000000625
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000631
  Total charge density g-space grids:          -0.0000000631

  Overlap energy of the core charge distribution:               0.00000935966683
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.17636427620846
  Hartree energy:                                            4105.98782142247001
  Exchange-correlation energy:                               -928.73290433236650

  Total energy:                                             -3800.04279365599950

  outer SCF iter =    1 RMS gradient =   0.96E-06 energy =      -3800.0427936560
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.042793655999503

 MD| ***************************************************************************
 MD| Step number                                                           21932
 MD| Time [fs]                                                      10966.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.485440            21.531765
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004279366E+04  -0.379999584966E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239466     -3794.7211458779 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138643     -3797.7793870653 -3.06E+00
     3 OT DIIS     0.15E+00    1.4     0.00054833     -3799.4537669529 -1.67E+00
     4 OT DIIS     0.15E+00    1.4     0.00030741     -3799.8000315514 -3.46E-01
     5 OT DIIS     0.15E+00    1.4     0.00017856     -3799.9439266416 -1.44E-01
     6 OT DIIS     0.15E+00    1.4     0.00009379     -3800.0030434138 -5.91E-02
     7 OT DIIS     0.15E+00    1.4     0.00005205     -3800.0186380311 -1.56E-02
     8 OT DIIS     0.15E+00    1.4     0.00002740     -3800.0236052549 -4.97E-03
     9 OT DIIS     0.15E+00    1.4     0.00001422     -3800.0250115444 -1.41E-03
    10 OT DIIS     0.15E+00    1.4     0.00000903     -3800.0253303911 -3.19E-04
    11 OT DIIS     0.15E+00    1.4     0.00000494     -3800.0254838001 -1.53E-04
    12 OT DIIS     0.15E+00    1.4     0.00000288     -3800.0255291148 -4.53E-05
    13 OT DIIS     0.15E+00    1.4     0.00000190     -3800.0255424698 -1.34E-05
    14 OT DIIS     0.15E+00    1.4     0.00000130     -3800.0255480723 -5.60E-06
    15 OT DIIS     0.15E+00    1.4     0.00000095     -3800.0255505322 -2.46E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000002088       -0.0000002088
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002094
  Total charge density g-space grids:          -0.0000002094

  Overlap energy of the core charge distribution:               0.00001497840921
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.99453907222687
  Hartree energy:                                            4106.14633025780950
  Exchange-correlation energy:                               -928.69235045870357

  Total energy:                                             -3800.02555053223523

  outer SCF iter =    1 RMS gradient =   0.95E-06 energy =      -3800.0255505322
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.025550532235229

 MD| ***************************************************************************
 MD| Step number                                                           21940
 MD| Time [fs]                                                      10970.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.714609            21.533727
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002555053E+04  -0.379999587635E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238645     -3794.6878320033 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138516     -3797.7280091612 -3.04E+00
     3 OT DIIS     0.15E+00    1.4     0.00054811     -3799.4054333260 -1.68E+00
     4 OT DIIS     0.15E+00    1.4     0.00030691     -3799.7526646241 -3.47E-01
     5 OT DIIS     0.15E+00    1.4     0.00017923     -3799.8952420218 -1.43E-01
     6 OT DIIS     0.15E+00    1.4     0.00009410     -3799.9550479989 -5.98E-02
     7 OT DIIS     0.15E+00    1.4     0.00005199     -3799.9708880873 -1.58E-02
     8 OT DIIS     0.15E+00    1.4     0.00002718     -3799.9758992131 -5.01E-03
     9 OT DIIS     0.15E+00    1.4     0.00001415     -3799.9772897194 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000899     -3799.9776070836 -3.17E-04
    11 OT DIIS     0.15E+00    1.4     0.00000480     -3799.9777618518 -1.55E-04
    12 OT DIIS     0.15E+00    1.4     0.00000311     -3799.9777994212 -3.76E-05
    13 OT DIIS     0.15E+00    1.4     0.00000178     -3799.9778168461 -1.74E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3799.9778214155 -4.57E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3799.9778232668 -1.85E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000321       -0.0000000321
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000327
  Total charge density g-space grids:          -0.0000000327

  Overlap energy of the core charge distribution:               0.00001303316488
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.93582966950635
  Hartree energy:                                            4106.94956536393966
  Exchange-correlation energy:                               -928.38914695142228

  Total energy:                                             -3799.97782326678998

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3799.9778232668
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.977823266789983

 MD| ***************************************************************************
 MD| Step number                                                           21948
 MD| Time [fs]                                                      10974.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.768324            21.535720
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379997782327E+04  -0.379999586024E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00246196     -3794.3862002190 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142522     -3797.6183557766 -3.23E+00
     3 OT DIIS     0.15E+00    1.4     0.00056470     -3799.3882906756 -1.77E+00
     4 OT DIIS     0.15E+00    1.4     0.00031630     -3799.7565948958 -3.68E-01
     5 OT DIIS     0.15E+00    1.4     0.00018325     -3799.9093878885 -1.53E-01
     6 OT DIIS     0.15E+00    1.4     0.00009632     -3799.9716248936 -6.22E-02
     7 OT DIIS     0.15E+00    1.4     0.00005361     -3799.9880138117 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002816     -3799.9932735543 -5.26E-03
     9 OT DIIS     0.15E+00    1.4     0.00001460     -3799.9947524273 -1.48E-03
    10 OT DIIS     0.15E+00    1.4     0.00000915     -3799.9950911178 -3.39E-04
    11 OT DIIS     0.15E+00    1.4     0.00000494     -3799.9952481995 -1.57E-04
    12 OT DIIS     0.15E+00    1.4     0.00000298     -3799.9952907302 -4.25E-05
    13 OT DIIS     0.15E+00    1.4     0.00000189     -3799.9953048659 -1.41E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3799.9953102393 -5.37E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3799.9953120831 -1.84E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999596        0.0000000404
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000398
  Total charge density g-space grids:           0.0000000398

  Overlap energy of the core charge distribution:               0.00001131436944
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.32033546373623
  Hartree energy:                                            4105.96114015880084
  Exchange-correlation energy:                               -928.80271463800818

  Total energy:                                             -3799.99531208308053

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3799.9953120831
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.995312083080535

 MD| ***************************************************************************
 MD| Step number                                                           21956
 MD| Time [fs]                                                      10978.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.304252            21.539058
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999531208E+04  -0.379999585976E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00252638     -3794.1299268467 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00146049     -3797.5328144669 -3.40E+00
     3 OT DIIS     0.15E+00    1.4     0.00057317     -3799.3870223843 -1.85E+00
     4 OT DIIS     0.15E+00    1.4     0.00032442     -3799.7634776990 -3.76E-01
     5 OT DIIS     0.15E+00    1.4     0.00019104     -3799.9225415710 -1.59E-01
     6 OT DIIS     0.15E+00    1.4     0.00009962     -3799.9911155362 -6.86E-02
     7 OT DIIS     0.15E+00    1.4     0.00005493     -3800.0088594197 -1.77E-02
     8 OT DIIS     0.15E+00    1.4     0.00002890     -3800.0144185565 -5.56E-03
     9 OT DIIS     0.15E+00    1.4     0.00001498     -3800.0159912383 -1.57E-03
    10 OT DIIS     0.15E+00    1.4     0.00000956     -3800.0163444812 -3.53E-04
    11 OT DIIS     0.15E+00    1.4     0.00000519     -3800.0165178879 -1.73E-04
    12 OT DIIS     0.15E+00    1.4     0.00000309     -3800.0165665297 -4.86E-05
    13 OT DIIS     0.15E+00    1.4     0.00000193     -3800.0165824691 -1.59E-05
    14 OT DIIS     0.15E+00    1.4     0.00000132     -3800.0165877656 -5.30E-06
    15 OT DIIS     0.15E+00    1.4     0.00000096     -3800.0165901952 -2.43E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998053        0.0000001947
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001941
  Total charge density g-space grids:           0.0000001941

  Overlap energy of the core charge distribution:               0.00001236961564
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.80135412527898
  Hartree energy:                                            4107.02950477842933
  Exchange-correlation energy:                               -928.37337708651808

  Total energy:                                             -3800.01659019517319

  outer SCF iter =    1 RMS gradient =   0.96E-06 energy =      -3800.0165901952
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.016590195173194

 MD| ***************************************************************************
 MD| Step number                                                           21964
 MD| Time [fs]                                                      10982.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.879413            21.541116
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001659020E+04  -0.379999587799E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00254600     -3794.0165430369 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00147766     -3797.4762571417 -3.46E+00
     3 OT DIIS     0.15E+00    1.4     0.00058181     -3799.3841796967 -1.91E+00
     4 OT DIIS     0.15E+00    1.4     0.00032804     -3799.7729339382 -3.89E-01
     5 OT DIIS     0.15E+00    1.4     0.00018970     -3799.9384322436 -1.65E-01
     6 OT DIIS     0.15E+00    1.4     0.00009937     -3800.0058087926 -6.74E-02
     7 OT DIIS     0.15E+00    1.4     0.00005533     -3800.0234190156 -1.76E-02
     8 OT DIIS     0.15E+00    1.4     0.00002922     -3800.0290549390 -5.64E-03
     9 OT DIIS     0.15E+00    1.4     0.00001542     -3800.0306581577 -1.60E-03
    10 OT DIIS     0.15E+00    1.4     0.00000949     -3800.0310572997 -3.99E-04
    11 OT DIIS     0.15E+00    1.4     0.00000518     -3800.0312293464 -1.72E-04
    12 OT DIIS     0.15E+00    1.4     0.00000350     -3800.0312714887 -4.21E-05
    13 OT DIIS     0.15E+00    1.4     0.00000182     -3800.0312960144 -2.45E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0313012726 -5.26E-06
    15 OT DIIS     0.15E+00    1.4     0.00000087     -3800.0313033735 -2.10E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999316        0.0000000684
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000678
  Total charge density g-space grids:           0.0000000678

  Overlap energy of the core charge distribution:               0.00001650466407
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.32126599867161
  Hartree energy:                                            4106.62211663979360
  Exchange-correlation energy:                               -928.50061813461798

  Total energy:                                             -3800.03130337346738

  outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -3800.0313033735
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.031303373467381

 MD| ***************************************************************************
 MD| Step number                                                           21972
 MD| Time [fs]                                                      10986.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.110071            21.544233
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003130337E+04  -0.379999590893E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00250364     -3794.2852602310 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00144587     -3797.6252010390 -3.34E+00
     3 OT DIIS     0.15E+00    1.4     0.00057163     -3799.4402488438 -1.82E+00
     4 OT DIIS     0.15E+00    1.4     0.00031958     -3799.8158260877 -3.76E-01
     5 OT DIIS     0.15E+00    1.4     0.00018868     -3799.9679899688 -1.52E-01
     6 OT DIIS     0.15E+00    1.4     0.00009918     -3800.0337334166 -6.57E-02
     7 OT DIIS     0.15E+00    1.4     0.00005444     -3800.0512865101 -1.76E-02
     8 OT DIIS     0.15E+00    1.4     0.00002845     -3800.0567329763 -5.45E-03
     9 OT DIIS     0.15E+00    1.4     0.00001483     -3800.0582430435 -1.51E-03
    10 OT DIIS     0.15E+00    1.4     0.00000942     -3800.0585909725 -3.48E-04
    11 OT DIIS     0.15E+00    1.4     0.00000516     -3800.0587575347 -1.67E-04
    12 OT DIIS     0.15E+00    1.4     0.00000286     -3800.0588086877 -5.12E-05
    13 OT DIIS     0.15E+00    1.4     0.00000184     -3800.0588220438 -1.34E-05
    14 OT DIIS     0.15E+00    1.4     0.00000126     -3800.0588270668 -5.02E-06
    15 OT DIIS     0.15E+00    1.4     0.00000091     -3800.0588293561 -2.29E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999841        0.0000000159
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000152
  Total charge density g-space grids:           0.0000000152

  Overlap energy of the core charge distribution:               0.00001708936890
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.20385033485854
  Hartree energy:                                            4105.99119511157733
  Exchange-correlation energy:                               -928.77980750990764

  Total energy:                                             -3800.05882935608088

  outer SCF iter =    1 RMS gradient =   0.91E-06 energy =      -3800.0588293561
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.058829356080878

 MD| ***************************************************************************
 MD| Step number                                                           21980
 MD| Time [fs]                                                      10990.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.092386            21.546443
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005882936E+04  -0.379999596350E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241192     -3794.6469148006 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139489     -3797.7474591779 -3.10E+00
     3 OT DIIS     0.15E+00    1.4     0.00055489     -3799.4415726292 -1.69E+00
     4 OT DIIS     0.15E+00    1.4     0.00031031     -3799.7979150533 -3.56E-01
     5 OT DIIS     0.15E+00    1.4     0.00018038     -3799.9445437658 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009513     -3800.0048286908 -6.03E-02
     7 OT DIIS     0.15E+00    1.4     0.00005301     -3800.0208931501 -1.61E-02
     8 OT DIIS     0.15E+00    1.4     0.00002788     -3800.0260674303 -5.17E-03
     9 OT DIIS     0.15E+00    1.4     0.00001456     -3800.0275208671 -1.45E-03
    10 OT DIIS     0.15E+00    1.4     0.00000912     -3800.0278612636 -3.40E-04
    11 OT DIIS     0.15E+00    1.4     0.00000492     -3800.0280192116 -1.58E-04
    12 OT DIIS     0.15E+00    1.4     0.00000309     -3800.0280600694 -4.09E-05
    13 OT DIIS     0.15E+00    1.4     0.00000191     -3800.0280760544 -1.60E-05
    14 OT DIIS     0.15E+00    1.4     0.00000123     -3800.0280815896 -5.54E-06
    15 OT DIIS     0.15E+00    1.4     0.00000089     -3800.0280835799 -1.99E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999543        0.0000000457
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000451
  Total charge density g-space grids:           0.0000000451

  Overlap energy of the core charge distribution:               0.00001081702106
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.51168239053959
  Hartree energy:                                            4107.23487667246081
  Exchange-correlation energy:                               -928.30056907795483

  Total energy:                                             -3800.02808357991216

  outer SCF iter =    1 RMS gradient =   0.89E-06 energy =      -3800.0280835799
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.028083579912163

 MD| ***************************************************************************
 MD| Step number                                                           21988
 MD| Time [fs]                                                      10994.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.720825            21.550039
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002808358E+04  -0.379999599117E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00237048     -3794.8229213958 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137017     -3797.8173609597 -2.99E+00
     3 OT DIIS     0.15E+00    1.4     0.00054456     -3799.4506755559 -1.63E+00
     4 OT DIIS     0.15E+00    1.4     0.00030426     -3799.7935721237 -3.43E-01
     5 OT DIIS     0.15E+00    1.4     0.00017821     -3799.9334504726 -1.40E-01
     6 OT DIIS     0.15E+00    1.4     0.00009380     -3799.9925523725 -5.91E-02
     7 OT DIIS     0.15E+00    1.4     0.00005173     -3800.0083095202 -1.58E-02
     8 OT DIIS     0.15E+00    1.4     0.00002693     -3800.0132613390 -4.95E-03
     9 OT DIIS     0.15E+00    1.4     0.00001390     -3800.0146175774 -1.36E-03
    10 OT DIIS     0.15E+00    1.4     0.00000878     -3800.0149216046 -3.04E-04
    11 OT DIIS     0.15E+00    1.4     0.00000474     -3800.0150665415 -1.45E-04
    12 OT DIIS     0.15E+00    1.4     0.00000289     -3800.0151055072 -3.90E-05
    13 OT DIIS     0.15E+00    1.4     0.00000177     -3800.0151195131 -1.40E-05
    14 OT DIIS     0.15E+00    1.4     0.00000119     -3800.0151240189 -4.51E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0151258619 -1.84E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000191       -0.0000000191
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000198
  Total charge density g-space grids:          -0.0000000198

  Overlap energy of the core charge distribution:               0.00001261233519
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.81966123254961
  Hartree energy:                                            4106.30205610294252
  Exchange-correlation energy:                               -928.66277142774197

  Total energy:                                             -3800.01512586189165

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0151258619
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.015125861891647

 MD| ***************************************************************************
 MD| Step number                                                           21996
 MD| Time [fs]                                                      10998.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.438197            21.551654
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001512586E+04  -0.379999600753E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243219     -3794.5436350294 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140648     -3797.6976597750 -3.15E+00
     3 OT DIIS     0.15E+00    1.4     0.00055445     -3799.4185180470 -1.72E+00
     4 OT DIIS     0.15E+00    1.4     0.00031090     -3799.7729428862 -3.54E-01
     5 OT DIIS     0.15E+00    1.4     0.00018313     -3799.9185553426 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009647     -3799.9810486011 -6.25E-02
     7 OT DIIS     0.15E+00    1.4     0.00005285     -3799.9977865963 -1.67E-02
     8 OT DIIS     0.15E+00    1.4     0.00002744     -3800.0029532888 -5.17E-03
     9 OT DIIS     0.15E+00    1.4     0.00001411     -3800.0043611488 -1.41E-03
    10 OT DIIS     0.15E+00    1.4     0.00000898     -3800.0046712106 -3.10E-04
    11 OT DIIS     0.15E+00    1.4     0.00000482     -3800.0048221457 -1.51E-04
    12 OT DIIS     0.15E+00    1.4     0.00000277     -3800.0048643966 -4.23E-05
    13 OT DIIS     0.15E+00    1.4     0.00000173     -3800.0048768360 -1.24E-05
    14 OT DIIS     0.15E+00    1.4     0.00000117     -3800.0048810575 -4.22E-06
    15 OT DIIS     0.15E+00    1.4     0.00000085     -3800.0048828561 -1.80E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000078       -0.0000000078
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000084
  Total charge density g-space grids:          -0.0000000084

  Overlap energy of the core charge distribution:               0.00001974047726
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.27807717639371
  Hartree energy:                                            4106.70385554431141
  Exchange-correlation energy:                               -928.51275093527863

  Total energy:                                             -3800.00488285607480

  outer SCF iter =    1 RMS gradient =   0.85E-06 energy =      -3800.0048828561
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.004882856074801

 MD| ***************************************************************************
 MD| Step number                                                           22004
 MD| Time [fs]                                                      11002.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.217723            21.554769
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000488286E+04  -0.379999601507E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00254027     -3794.0022947975 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00147212     -3797.4442397277 -3.44E+00
     3 OT DIIS     0.15E+00    1.4     0.00058200     -3799.3353711204 -1.89E+00
     4 OT DIIS     0.15E+00    1.4     0.00032744     -3799.7250757026 -3.90E-01
     5 OT DIIS     0.15E+00    1.4     0.00019040     -3799.8883110278 -1.63E-01
     6 OT DIIS     0.15E+00    1.4     0.00009871     -3799.9563211990 -6.80E-02
     7 OT DIIS     0.15E+00    1.4     0.00005428     -3799.9736867929 -1.74E-02
     8 OT DIIS     0.15E+00    1.4     0.00002849     -3799.9791010770 -5.41E-03
     9 OT DIIS     0.15E+00    1.4     0.00001490     -3799.9806248631 -1.52E-03
    10 OT DIIS     0.15E+00    1.4     0.00000924     -3799.9809924908 -3.68E-04
    11 OT DIIS     0.15E+00    1.4     0.00000512     -3799.9811529830 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000341     -3799.9811959342 -4.30E-05
    13 OT DIIS     0.15E+00    1.4     0.00000183     -3799.9812196140 -2.37E-05
    14 OT DIIS     0.15E+00    1.4     0.00000131     -3799.9812248643 -5.25E-06
    15 OT DIIS     0.15E+00    1.4     0.00000098     -3799.9812275768 -2.71E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998628        0.0000001372
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001366
  Total charge density g-space grids:           0.0000001366

  Overlap energy of the core charge distribution:               0.00001219266810
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.78036673435599
  Hartree energy:                                            4106.34001352224550
  Exchange-correlation energy:                               -928.62753564409559

  Total energy:                                             -3799.98122757680449

  outer SCF iter =    1 RMS gradient =   0.98E-06 energy =      -3799.9812275768
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.981227576804486

 MD| ***************************************************************************
 MD| Step number                                                           22012
 MD| Time [fs]                                                      11006.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.301978            21.556243
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379998122758E+04  -0.379999600260E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00256429     -3793.9562558239 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00147994     -3797.4592736082 -3.50E+00
     3 OT DIIS     0.15E+00    1.4     0.00058194     -3799.3591112783 -1.90E+00
     4 OT DIIS     0.15E+00    1.4     0.00032486     -3799.7474962622 -3.88E-01
     5 OT DIIS     0.15E+00    1.4     0.00018972     -3799.9057815315 -1.58E-01
     6 OT DIIS     0.15E+00    1.4     0.00009960     -3799.9719360202 -6.62E-02
     7 OT DIIS     0.15E+00    1.4     0.00005454     -3799.9895232570 -1.76E-02
     8 OT DIIS     0.15E+00    1.4     0.00002853     -3799.9949405513 -5.42E-03
     9 OT DIIS     0.15E+00    1.4     0.00001481     -3799.9964563971 -1.52E-03
    10 OT DIIS     0.15E+00    1.4     0.00000940     -3799.9968012602 -3.45E-04
    11 OT DIIS     0.15E+00    1.4     0.00000513     -3799.9969673066 -1.66E-04
    12 OT DIIS     0.15E+00    1.4     0.00000299     -3799.9970163611 -4.91E-05
    13 OT DIIS     0.15E+00    1.4     0.00000198     -3799.9970308487 -1.45E-05
    14 OT DIIS     0.15E+00    1.4     0.00000135     -3799.9970369899 -6.14E-06
    15 OT DIIS     0.15E+00    1.4     0.00000101     -3799.9970396286 -2.64E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1779.9999998967        0.0000001033
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001027
  Total charge density g-space grids:           0.0000001027

  Overlap energy of the core charge distribution:               0.00001060653455
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.25684333364779
  Hartree energy:                                            4106.72192236087358
  Exchange-correlation energy:                               -928.50173154770039

  Total energy:                                             -3799.99703962862304

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3799.9970396286

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000070     -3799.9970416100 -1.98E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1779.9999998967        0.0000001033
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001027
  Total charge density g-space grids:           0.0000001027

  Overlap energy of the core charge distribution:               0.00001060653455
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.25705498627303
  Hartree energy:                                            4106.72176499116449
  Exchange-correlation energy:                               -928.50178781203363

  Total energy:                                             -3799.99704161003956

  outer SCF iter =    2 RMS gradient =   0.70E-06 energy =      -3799.9970416100
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.997041610039560

 MD| ***************************************************************************
 MD| Step number                                                           22020
 MD| Time [fs]                                                      11010.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     27.858008            21.561526
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999704161E+04  -0.379999600347E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00253194     -3794.0810620486 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00146052     -3797.4948442310 -3.41E+00
     3 OT DIIS     0.15E+00    1.4     0.00057585     -3799.3453981106 -1.85E+00
     4 OT DIIS     0.15E+00    1.4     0.00032233     -3799.7262036926 -3.81E-01
     5 OT DIIS     0.15E+00    1.4     0.00018778     -3799.8834039120 -1.57E-01
     6 OT DIIS     0.15E+00    1.4     0.00009799     -3799.9489577509 -6.56E-02
     7 OT DIIS     0.15E+00    1.4     0.00005383     -3799.9660332234 -1.71E-02
     8 OT DIIS     0.15E+00    1.4     0.00002821     -3799.9713322617 -5.30E-03
     9 OT DIIS     0.15E+00    1.4     0.00001459     -3799.9728205268 -1.49E-03
    10 OT DIIS     0.15E+00    1.4     0.00000923     -3799.9731563539 -3.36E-04
    11 OT DIIS     0.15E+00    1.4     0.00000498     -3799.9733179421 -1.62E-04
    12 OT DIIS     0.15E+00    1.4     0.00000325     -3799.9733584768 -4.05E-05
    13 OT DIIS     0.15E+00    1.4     0.00000192     -3799.9733776357 -1.92E-05
    14 OT DIIS     0.15E+00    1.4     0.00000133     -3799.9733831135 -5.48E-06
    15 OT DIIS     0.15E+00    1.4     0.00000099     -3799.9733855441 -2.43E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001579       -0.0000001579
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001585
  Total charge density g-space grids:          -0.0000001585

  Overlap energy of the core charge distribution:               0.00001337600133
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.09435941489119
  Hartree energy:                                            4106.86947023292487
  Exchange-correlation energy:                               -928.46314418590930

  Total energy:                                             -3799.97338554407088

  outer SCF iter =    1 RMS gradient =   0.99E-06 energy =      -3799.9733855441
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.973385544070879

 MD| ***************************************************************************
 MD| Step number                                                           22028
 MD| Time [fs]                                                      11014.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.901308            21.563474
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379997338554E+04  -0.379999598463E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00249088     -3794.2708650168 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00144044     -3797.5787196997 -3.31E+00
     3 OT DIIS     0.15E+00    1.4     0.00056902     -3799.3837013167 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00031782     -3799.7566695373 -3.73E-01
     5 OT DIIS     0.15E+00    1.4     0.00018705     -3799.9078333634 -1.51E-01
     6 OT DIIS     0.15E+00    1.4     0.00009782     -3799.9728047205 -6.50E-02
     7 OT DIIS     0.15E+00    1.4     0.00005391     -3799.9898204570 -1.70E-02
     8 OT DIIS     0.15E+00    1.4     0.00002837     -3799.9951534074 -5.33E-03
     9 OT DIIS     0.15E+00    1.4     0.00001477     -3799.9966593980 -1.51E-03
    10 OT DIIS     0.15E+00    1.4     0.00000932     -3799.9970072068 -3.48E-04
    11 OT DIIS     0.15E+00    1.4     0.00000514     -3799.9971698246 -1.63E-04
    12 OT DIIS     0.15E+00    1.4     0.00000299     -3799.9972194625 -4.96E-05
    13 OT DIIS     0.15E+00    1.4     0.00000196     -3799.9972343267 -1.49E-05
    14 OT DIIS     0.15E+00    1.4     0.00000137     -3799.9972402355 -5.91E-06
    15 OT DIIS     0.15E+00    1.4     0.00000100     -3799.9972431497 -2.91E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000002109       -0.0000002109
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002115
  Total charge density g-space grids:          -0.0000002115

  Overlap energy of the core charge distribution:               0.00001389435945
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.53374189864644
  Hartree energy:                                            4106.52190085722577
  Exchange-correlation energy:                               -928.57881541793472

  Total energy:                                             -3799.99724314968080

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3799.9972431497

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000071     -3799.9972450505 -1.90E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000002109       -0.0000002109
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002115
  Total charge density g-space grids:          -0.0000002115

  Overlap energy of the core charge distribution:               0.00001389435945
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.53429806588974
  Hartree energy:                                            4106.52144122115806
  Exchange-correlation energy:                               -928.57891384992206

  Total energy:                                             -3799.99724505049289

  outer SCF iter =    2 RMS gradient =   0.71E-06 energy =      -3799.9972450505
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.997245050492893

 MD| ***************************************************************************
 MD| Step number                                                           22036
 MD| Time [fs]                                                      11018.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.998476            21.567142
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999724505E+04  -0.379999598568E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244614     -3794.4628838023 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141692     -3797.6546912325 -3.19E+00
     3 OT DIIS     0.15E+00    1.4     0.00055984     -3799.4051733332 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031333     -3799.7669333464 -3.62E-01
     5 OT DIIS     0.15E+00    1.4     0.00018284     -3799.9158281375 -1.49E-01
     6 OT DIIS     0.15E+00    1.4     0.00009660     -3799.9778245709 -6.20E-02
     7 OT DIIS     0.15E+00    1.4     0.00005337     -3799.9945373509 -1.67E-02
     8 OT DIIS     0.15E+00    1.4     0.00002786     -3799.9998079137 -5.27E-03
     9 OT DIIS     0.15E+00    1.4     0.00001442     -3800.0012618145 -1.45E-03
    10 OT DIIS     0.15E+00    1.5     0.00000906     -3800.0015911407 -3.29E-04
    11 OT DIIS     0.15E+00    1.4     0.00000480     -3800.0017457441 -1.55E-04
    12 OT DIIS     0.15E+00    1.4     0.00000298     -3800.0017840530 -3.83E-05
    13 OT DIIS     0.15E+00    1.4     0.00000179     -3800.0017988173 -1.48E-05
    14 OT DIIS     0.15E+00    1.4     0.00000117     -3800.0018033985 -4.58E-06
    15 OT DIIS     0.15E+00    1.4     0.00000084     -3800.0018050704 -1.67E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999952        0.0000000048
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000042
  Total charge density g-space grids:           0.0000000042

  Overlap energy of the core charge distribution:               0.00001321693423
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.37445619155278
  Hartree energy:                                            4107.35306545779349
  Exchange-correlation energy:                               -928.25525555471017

  Total energy:                                             -3800.00180507040841

  outer SCF iter =    1 RMS gradient =   0.84E-06 energy =      -3800.0018050704
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.001805070408409

 MD| ***************************************************************************
 MD| Step number                                                           22044
 MD| Time [fs]                                                      11022.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.692892            21.568889
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000180507E+04  -0.379999599046E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244497     -3794.4671577340 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141517     -3797.6547463832 -3.19E+00
     3 OT DIIS     0.15E+00    1.4     0.00055909     -3799.3992211813 -1.74E+00
     4 OT DIIS     0.15E+00    1.4     0.00031404     -3799.7592703599 -3.60E-01
     5 OT DIIS     0.15E+00    1.4     0.00018366     -3799.9088556752 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009638     -3799.9717898038 -6.29E-02
     7 OT DIIS     0.15E+00    1.4     0.00005311     -3799.9884207546 -1.66E-02
     8 OT DIIS     0.15E+00    1.4     0.00002780     -3799.9936207142 -5.20E-03
     9 OT DIIS     0.15E+00    1.4     0.00001450     -3799.9950715177 -1.45E-03
    10 OT DIIS     0.15E+00    1.4     0.00000919     -3799.9954066696 -3.35E-04
    11 OT DIIS     0.15E+00    1.4     0.00000497     -3799.9955683749 -1.62E-04
    12 OT DIIS     0.15E+00    1.4     0.00000322     -3799.9956096404 -4.13E-05
    13 OT DIIS     0.15E+00    1.4     0.00000196     -3799.9956281935 -1.86E-05
    14 OT DIIS     0.15E+00    1.4     0.00000135     -3799.9956340231 -5.83E-06
    15 OT DIIS     0.15E+00    1.4     0.00000102     -3799.9956365779 -2.55E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1779.9999998316        0.0000001684
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001678
  Total charge density g-space grids:           0.0000001678

  Overlap energy of the core charge distribution:               0.00001054919760
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.12013120187930
  Hartree energy:                                            4106.08716678818837
  Exchange-correlation energy:                               -928.72886073522614

  Total energy:                                             -3799.99563657793851

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3799.9956365779

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000071     -3799.9956385751 -2.00E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1779.9999998316        0.0000001684
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001678
  Total charge density g-space grids:           0.0000001678

  Overlap energy of the core charge distribution:               0.00001054919760
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.12096160191686
  Hartree energy:                                            4106.08650904639580
  Exchange-correlation energy:                               -928.72903539060496

  Total energy:                                             -3799.99563857507246

  outer SCF iter =    2 RMS gradient =   0.71E-06 energy =      -3799.9956385751
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.995638575072462

 MD| ***************************************************************************
 MD| Step number                                                           22052
 MD| Time [fs]                                                      11026.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     29.373734            21.575260
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999563858E+04  -0.379999599017E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00248328     -3794.3196015381 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00143793     -3797.6088459409 -3.29E+00
     3 OT DIIS     0.15E+00    1.4     0.00056682     -3799.4102085309 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00031894     -3799.7802540089 -3.70E-01
     5 OT DIIS     0.15E+00    1.4     0.00018549     -3799.9357204168 -1.55E-01
     6 OT DIIS     0.15E+00    1.4     0.00009745     -3799.9997869622 -6.41E-02
     7 OT DIIS     0.15E+00    1.4     0.00005360     -3800.0167373905 -1.70E-02
     8 OT DIIS     0.15E+00    1.4     0.00002801     -3800.0220066590 -5.27E-03
     9 OT DIIS     0.15E+00    1.4     0.00001453     -3800.0234728131 -1.47E-03
    10 OT DIIS     0.15E+00    1.4     0.00000927     -3800.0238035363 -3.31E-04
    11 OT DIIS     0.15E+00    1.4     0.00000503     -3800.0239665765 -1.63E-04
    12 OT DIIS     0.15E+00    1.4     0.00000303     -3800.0240120053 -4.54E-05
    13 OT DIIS     0.15E+00    1.4     0.00000193     -3800.0240271611 -1.52E-05
    14 OT DIIS     0.15E+00    1.4     0.00000131     -3800.0240327041 -5.54E-06
    15 OT DIIS     0.15E+00    1.4     0.00000097     -3800.0240350078 -2.30E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998532        0.0000001468
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001462
  Total charge density g-space grids:           0.0000001462

  Overlap energy of the core charge distribution:               0.00001244925065
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.76690911632204
  Hartree energy:                                            4107.04357203652762
  Exchange-correlation energy:                               -928.36044422787825

  Total energy:                                             -3800.02403500775563

  outer SCF iter =    1 RMS gradient =   0.97E-06 energy =      -3800.0240350078
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.024035007755629

 MD| ***************************************************************************
 MD| Step number                                                           22060
 MD| Time [fs]                                                      11030.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.431936            21.576766
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002403501E+04  -0.379999601292E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00250955     -3794.1693327724 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00145544     -3797.5305306045 -3.36E+00
     3 OT DIIS     0.15E+00    1.4     0.00057318     -3799.3799276742 -1.85E+00
     4 OT DIIS     0.15E+00    1.4     0.00032118     -3799.7584790962 -3.79E-01
     5 OT DIIS     0.15E+00    1.4     0.00018829     -3799.9144317417 -1.56E-01
     6 OT DIIS     0.15E+00    1.4     0.00009882     -3799.9805739645 -6.61E-02
     7 OT DIIS     0.15E+00    1.4     0.00005422     -3799.9980910571 -1.75E-02
     8 OT DIIS     0.15E+00    1.4     0.00002839     -3800.0034951305 -5.40E-03
     9 OT DIIS     0.15E+00    1.4     0.00001477     -3800.0050046878 -1.51E-03
    10 OT DIIS     0.15E+00    1.4     0.00000939     -3800.0053492415 -3.45E-04
    11 OT DIIS     0.15E+00    1.4     0.00000505     -3800.0055178838 -1.69E-04
    12 OT DIIS     0.15E+00    1.4     0.00000323     -3800.0055601257 -4.22E-05
    13 OT DIIS     0.15E+00    1.4     0.00000190     -3800.0055786887 -1.86E-05
    14 OT DIIS     0.15E+00    1.4     0.00000127     -3800.0055839335 -5.24E-06
    15 OT DIIS     0.15E+00    1.4     0.00000093     -3800.0055860022 -2.07E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998724        0.0000001276
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001270
  Total charge density g-space grids:           0.0000001270

  Overlap energy of the core charge distribution:               0.00001734462208
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.13918457953514
  Hartree energy:                                            4106.81210337302764
  Exchange-correlation energy:                               -928.48280691744617

  Total energy:                                             -3800.00558600223940

  outer SCF iter =    1 RMS gradient =   0.93E-06 energy =      -3800.0055860022
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.005586002239397

 MD| ***************************************************************************
 MD| Step number                                                           22068
 MD| Time [fs]                                                      11034.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.197490            21.579684
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000558600E+04  -0.379999602063E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00248976     -3794.2660888281 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00144412     -3797.5756512976 -3.31E+00
     3 OT DIIS     0.15E+00    1.4     0.00056807     -3799.3960089912 -1.82E+00
     4 OT DIIS     0.15E+00    1.4     0.00031760     -3799.7687387757 -3.73E-01
     5 OT DIIS     0.15E+00    1.4     0.00018695     -3799.9202249402 -1.51E-01
     6 OT DIIS     0.15E+00    1.4     0.00009828     -3799.9851295295 -6.49E-02
     7 OT DIIS     0.15E+00    1.4     0.00005399     -3800.0023775286 -1.72E-02
     8 OT DIIS     0.15E+00    1.4     0.00002833     -3800.0077363546 -5.36E-03
     9 OT DIIS     0.15E+00    1.4     0.00001478     -3800.0092362163 -1.50E-03
    10 OT DIIS     0.15E+00    1.4     0.00000933     -3800.0095843267 -3.48E-04
    11 OT DIIS     0.15E+00    1.4     0.00000510     -3800.0097471281 -1.63E-04
    12 OT DIIS     0.15E+00    1.4     0.00000278     -3800.0097972808 -5.02E-05
    13 OT DIIS     0.15E+00    1.4     0.00000179     -3800.0098097352 -1.25E-05
    14 OT DIIS     0.15E+00    1.4     0.00000122     -3800.0098143946 -4.66E-06
    15 OT DIIS     0.15E+00    1.4     0.00000087     -3800.0098164945 -2.10E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999382        0.0000000618
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000612
  Total charge density g-space grids:           0.0000000612

  Overlap energy of the core charge distribution:               0.00001126563082
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.75672473494569
  Hartree energy:                                            4106.35662204454002
  Exchange-correlation energy:                               -928.64909015761464

  Total energy:                                             -3800.00981649447658

  outer SCF iter =    1 RMS gradient =   0.87E-06 energy =      -3800.0098164945
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.009816494476581

 MD| ***************************************************************************
 MD| Step number                                                           22076
 MD| Time [fs]                                                      11038.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.738265            21.581412
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380000981649E+04  -0.379999603168E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243182     -3794.5161383656 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141052     -3797.6725117962 -3.16E+00
     3 OT DIIS     0.15E+00    1.4     0.00055436     -3799.4099604313 -1.74E+00
     4 OT DIIS     0.15E+00    1.4     0.00031268     -3799.7634134320 -3.53E-01
     5 OT DIIS     0.15E+00    1.4     0.00018061     -3799.9132943445 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009397     -3799.9742202050 -6.09E-02
     7 OT DIIS     0.15E+00    1.4     0.00005215     -3799.9898566016 -1.56E-02
     8 OT DIIS     0.15E+00    1.4     0.00002748     -3799.9948624676 -5.01E-03
     9 OT DIIS     0.15E+00    1.4     0.00001418     -3799.9962949209 -1.43E-03
    10 OT DIIS     0.15E+00    1.4     0.00000893     -3799.9966161746 -3.21E-04
    11 OT DIIS     0.15E+00    1.4     0.00000477     -3799.9967674843 -1.51E-04
    12 OT DIIS     0.15E+00    1.4     0.00000314     -3799.9968031788 -3.57E-05
    13 OT DIIS     0.15E+00    1.4     0.00000167     -3799.9968219564 -1.88E-05
    14 OT DIIS     0.15E+00    1.4     0.00000113     -3799.9968259361 -3.98E-06
    15 OT DIIS     0.15E+00    1.4     0.00000082     -3799.9968276197 -1.68E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000555       -0.0000000555
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000561
  Total charge density g-space grids:          -0.0000000561

  Overlap energy of the core charge distribution:               0.00001287572307
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.63474650170429
  Hartree energy:                                            4107.16126391102443
  Exchange-correlation energy:                               -928.31876652619189

  Total energy:                                             -3799.99682761971781

  outer SCF iter =    1 RMS gradient =   0.82E-06 energy =      -3799.9968276197
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.996827619717806

 MD| ***************************************************************************
 MD| Step number                                                           22084
 MD| Time [fs]                                                      11042.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.709871            21.583901
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999682762E+04  -0.379999603231E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245200     -3794.4397158217 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141792     -3797.6450028175 -3.21E+00
     3 OT DIIS     0.15E+00    1.4     0.00055541     -3799.3930588780 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031213     -3799.7457318589 -3.53E-01
     5 OT DIIS     0.15E+00    1.4     0.00018172     -3799.8931292614 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009501     -3799.9544677923 -6.13E-02
     7 OT DIIS     0.15E+00    1.4     0.00005261     -3799.9704912751 -1.60E-02
     8 OT DIIS     0.15E+00    1.4     0.00002768     -3799.9755676200 -5.08E-03
     9 OT DIIS     0.15E+00    1.4     0.00001450     -3799.9770027105 -1.44E-03
    10 OT DIIS     0.15E+00    1.4     0.00000912     -3799.9773406857 -3.38E-04
    11 OT DIIS     0.15E+00    1.4     0.00000490     -3799.9774997745 -1.59E-04
    12 OT DIIS     0.15E+00    1.4     0.00000312     -3799.9775400291 -4.03E-05
    13 OT DIIS     0.15E+00    1.4     0.00000192     -3799.9775567261 -1.67E-05
    14 OT DIIS     0.15E+00    1.4     0.00000128     -3799.9775623454 -5.62E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3799.9775645372 -2.19E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000784       -0.0000000784
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000790
  Total charge density g-space grids:          -0.0000000790

  Overlap energy of the core charge distribution:               0.00001679630626
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.89868496493455
  Hartree energy:                                            4106.26140317387035
  Exchange-correlation energy:                               -928.66358509038264

  Total energy:                                             -3799.97756453724969

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3799.9775645372
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.977564537249691

 MD| ***************************************************************************
 MD| Step number                                                           22092
 MD| Time [fs]                                                      11046.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.396036            21.585333
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379997756454E+04  -0.379999601771E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00254648     -3794.0487991559 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00146986     -3797.5034208533 -3.45E+00
     3 OT DIIS     0.15E+00    1.4     0.00057775     -3799.3776747744 -1.87E+00
     4 OT DIIS     0.15E+00    1.4     0.00032512     -3799.7592058999 -3.82E-01
     5 OT DIIS     0.15E+00    1.4     0.00019061     -3799.9181549359 -1.59E-01
     6 OT DIIS     0.15E+00    1.4     0.00009968     -3799.9855735506 -6.74E-02
     7 OT DIIS     0.15E+00    1.4     0.00005496     -3800.0032525959 -1.77E-02
     8 OT DIIS     0.15E+00    1.4     0.00002867     -3800.0088180461 -5.57E-03
     9 OT DIIS     0.15E+00    1.4     0.00001468     -3800.0103650771 -1.55E-03
    10 OT DIIS     0.15E+00    1.4     0.00000937     -3800.0106997734 -3.35E-04
    11 OT DIIS     0.15E+00    1.4     0.00000504     -3800.0108649085 -1.65E-04
    12 OT DIIS     0.15E+00    1.4     0.00000304     -3800.0109094164 -4.45E-05
    13 OT DIIS     0.15E+00    1.4     0.00000182     -3800.0109250693 -1.57E-05
    14 OT DIIS     0.15E+00    1.4     0.00000123     -3800.0109297447 -4.68E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0109317199 -1.98E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001122       -0.0000001122
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001128
  Total charge density g-space grids:          -0.0000001128

  Overlap energy of the core charge distribution:               0.00001254293311
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.57661774240069
  Hartree energy:                                            4106.46839649384674
  Exchange-correlation energy:                               -928.58187411710992

  Total energy:                                             -3800.01093171990760

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0109317199
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.010931719907603

 MD| ***************************************************************************
 MD| Step number                                                           22100
 MD| Time [fs]                                                      11050.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.845902            21.588680
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001093172E+04  -0.379999602943E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00255608     -3793.9868885241 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00147846     -3797.4704897403 -3.48E+00
     3 OT DIIS     0.15E+00    1.4     0.00058148     -3799.3718807261 -1.90E+00
     4 OT DIIS     0.15E+00    1.4     0.00032514     -3799.7603909777 -3.89E-01
     5 OT DIIS     0.15E+00    1.4     0.00019093     -3799.9192751526 -1.59E-01
     6 OT DIIS     0.15E+00    1.4     0.00010041     -3799.9869404954 -6.77E-02
     7 OT DIIS     0.15E+00    1.4     0.00005522     -3800.0049954694 -1.81E-02
     8 OT DIIS     0.15E+00    1.4     0.00002899     -3800.0106154321 -5.62E-03
     9 OT DIIS     0.15E+00    1.4     0.00001504     -3800.0122008087 -1.59E-03
    10 OT DIIS     0.15E+00    1.4     0.00000965     -3800.0125561593 -3.55E-04
    11 OT DIIS     0.15E+00    5.7     0.00000531     -3800.0127334317 -1.77E-04
    12 OT DIIS     0.15E+00    2.8     0.00000321     -3800.0127850335 -5.16E-05
    13 OT DIIS     0.15E+00    1.9     0.00000208     -3800.0128024370 -1.74E-05
    14 OT DIIS     0.15E+00    1.8     0.00000144     -3800.0128091307 -6.69E-06
    15 OT DIIS     0.15E+00    1.4     0.00000109     -3800.0128120737 -2.94E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000002449       -0.0000002449
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002455
  Total charge density g-space grids:          -0.0000002455

  Overlap energy of the core charge distribution:               0.00001238962157
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.26060916077768
  Hartree energy:                                            4107.44146675058892
  Exchange-correlation energy:                               -928.24081599275155

  Total energy:                                             -3800.01281207374268

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3800.0128120737

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000076     -3800.0128144278 -2.35E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000002449       -0.0000002449
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002455
  Total charge density g-space grids:          -0.0000002455

  Overlap energy of the core charge distribution:               0.00001238962157
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.26127921672469
  Hartree energy:                                            4107.44091360233870
  Exchange-correlation energy:                               -928.24093525449950

  Total energy:                                             -3800.01281442779373

  outer SCF iter =    2 RMS gradient =   0.76E-06 energy =      -3800.0128144278
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.012814427793728

 MD| ***************************************************************************
 MD| Step number                                                           22108
 MD| Time [fs]                                                      11054.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     34.583491            21.598824
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001281443E+04  -0.379999604253E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00248958     -3794.3075084549 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143850     -3797.6104612390 -3.30E+00
     3 OT DIIS     0.15E+00    1.4     0.00056630     -3799.4089088197 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00031577     -3799.7775139370 -3.69E-01
     5 OT DIIS     0.15E+00    1.4     0.00018346     -3799.9279053835 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009675     -3799.9897201101 -6.18E-02
     7 OT DIIS     0.15E+00    1.4     0.00005367     -3800.0062799253 -1.66E-02
     8 OT DIIS     0.15E+00    1.4     0.00002827     -3800.0115597219 -5.28E-03
     9 OT DIIS     0.15E+00    1.4     0.00001483     -3800.0130540763 -1.49E-03
    10 OT DIIS     0.15E+00    1.4     0.00000928     -3800.0134101063 -3.56E-04
    11 OT DIIS     0.15E+00    1.4     0.00000507     -3800.0135740478 -1.64E-04
    12 OT DIIS     0.15E+00    1.4     0.00000327     -3800.0136175460 -4.35E-05
    13 OT DIIS     0.15E+00    1.4     0.00000207     -3800.0136361182 -1.86E-05
    14 OT DIIS     0.15E+00    1.4     0.00000140     -3800.0136431194 -7.00E-06
    15 OT DIIS     0.15E+00    1.4     0.00000105     -3800.0136459248 -2.81E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000001813       -0.0000001813
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001819
  Total charge density g-space grids:          -0.0000001819

  Overlap energy of the core charge distribution:               0.00000997333511
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.93741251144274
  Hartree energy:                                            4106.22452418567627
  Exchange-correlation energy:                               -928.70150821330253

  Total energy:                                             -3800.01364592482651

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0136459248

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000074     -3800.0136479809 -2.06E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000001813       -0.0000001813
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001819
  Total charge density g-space grids:          -0.0000001819

  Overlap energy of the core charge distribution:               0.00000997333511
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.93825230155426
  Hartree energy:                                            4106.22385677058537
  Exchange-correlation energy:                               -928.70168264440008

  Total energy:                                             -3800.01364798090390

  outer SCF iter =    2 RMS gradient =   0.74E-06 energy =      -3800.0136479809
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.013647980903897

 MD| ***************************************************************************
 MD| Step number                                                           22116
 MD| Time [fs]                                                      11058.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.921118            21.602177
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001364798E+04  -0.379999605619E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244129     -3794.5078542687 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141536     -3797.6885887664 -3.18E+00
     3 OT DIIS     0.15E+00    1.4     0.00055863     -3799.4364696987 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031347     -3799.7967070028 -3.60E-01
     5 OT DIIS     0.15E+00    1.4     0.00018258     -3799.9458928735 -1.49E-01
     6 OT DIIS     0.15E+00    1.4     0.00009570     -3800.0077630006 -6.19E-02
     7 OT DIIS     0.15E+00    1.4     0.00005287     -3800.0240318121 -1.63E-02
     8 OT DIIS     0.15E+00    1.4     0.00002780     -3800.0291798598 -5.15E-03
     9 OT DIIS     0.15E+00    1.4     0.00001434     -3800.0306390158 -1.46E-03
    10 OT DIIS     0.15E+00    1.4     0.00000913     -3800.0309618247 -3.23E-04
    11 OT DIIS     0.15E+00    1.4     0.00000495     -3800.0311190973 -1.57E-04
    12 OT DIIS     0.15E+00    1.4     0.00000291     -3800.0311636855 -4.46E-05
    13 OT DIIS     0.15E+00    1.4     0.00000185     -3800.0311775427 -1.39E-05
    14 OT DIIS     0.15E+00    1.4     0.00000127     -3800.0311825711 -5.03E-06
    15 OT DIIS     0.15E+00    1.4     0.00000093     -3800.0311847825 -2.21E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000190       -0.0000000190
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000196
  Total charge density g-space grids:          -0.0000000196

  Overlap energy of the core charge distribution:               0.00001234811328
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.25590290941318
  Hartree energy:                                            4107.40365915248367
  Exchange-correlation energy:                               -928.21667481056306

  Total energy:                                             -3800.03118478253054

  outer SCF iter =    1 RMS gradient =   0.93E-06 energy =      -3800.0311847825
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.031184782530545

 MD| ***************************************************************************
 MD| Step number                                                           22124
 MD| Time [fs]                                                      11062.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.456332            21.603607
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003118478E+04  -0.379999608327E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241623     -3794.5936116717 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140251     -3797.7098182746 -3.12E+00
     3 OT DIIS     0.15E+00    1.4     0.00055539     -3799.4296770625 -1.72E+00
     4 OT DIIS     0.15E+00    1.4     0.00031193     -3799.7860775971 -3.56E-01
     5 OT DIIS     0.15E+00    1.4     0.00018131     -3799.9348085439 -1.49E-01
     6 OT DIIS     0.15E+00    1.4     0.00009580     -3799.9961225412 -6.13E-02
     7 OT DIIS     0.15E+00    1.4     0.00005307     -3800.0126021160 -1.65E-02
     8 OT DIIS     0.15E+00    1.4     0.00002777     -3800.0178368805 -5.23E-03
     9 OT DIIS     0.15E+00    1.4     0.00001450     -3800.0192892590 -1.45E-03
    10 OT DIIS     0.15E+00    1.4     0.00000914     -3800.0196269274 -3.38E-04
    11 OT DIIS     0.15E+00    1.4     0.00000486     -3800.0197871608 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000323     -3800.0198245348 -3.74E-05
    13 OT DIIS     0.15E+00    1.4     0.00000183     -3800.0198438879 -1.94E-05
    14 OT DIIS     0.15E+00    1.4     0.00000124     -3800.0198488702 -4.98E-06
    15 OT DIIS     0.15E+00    1.4     0.00000093     -3800.0198509465 -2.08E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000001       -0.0000000001
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

  Overlap energy of the core charge distribution:               0.00001424048131
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.89407295616729
  Hartree energy:                                            4106.96506575775584
  Exchange-correlation energy:                               -928.40491951896297

  Total energy:                                             -3800.01985094653719

  outer SCF iter =    1 RMS gradient =   0.93E-06 energy =      -3800.0198509465
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.019850946537190

 MD| ***************************************************************************
 MD| Step number                                                           22132
 MD| Time [fs]                                                      11066.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.031520            21.606234
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001985095E+04  -0.379999610148E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240380     -3794.7162760342 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138446     -3797.7910657840 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00054925     -3799.4508088365 -1.66E+00
     4 OT DIIS     0.15E+00    1.4     0.00030799     -3799.7976642022 -3.47E-01
     5 OT DIIS     0.15E+00    1.4     0.00018056     -3799.9408321849 -1.43E-01
     6 OT DIIS     0.15E+00    1.4     0.00009472     -3800.0014335705 -6.06E-02
     7 OT DIIS     0.15E+00    1.4     0.00005206     -3800.0174588552 -1.60E-02
     8 OT DIIS     0.15E+00    1.4     0.00002731     -3800.0224340176 -4.98E-03
     9 OT DIIS     0.15E+00    1.4     0.00001418     -3800.0238330886 -1.40E-03
    10 OT DIIS     0.15E+00    1.4     0.00000909     -3800.0241489453 -3.16E-04
    11 OT DIIS     0.15E+00    1.4     0.00000497     -3800.0243068433 -1.58E-04
    12 OT DIIS     0.15E+00    1.4     0.00000313     -3800.0243498960 -4.31E-05
    13 OT DIIS     0.15E+00    1.4     0.00000197     -3800.0243671411 -1.72E-05
    14 OT DIIS     0.15E+00    1.4     0.00000138     -3800.0243731214 -5.98E-06
    15 OT DIIS     0.15E+00    1.4     0.00000104     -3800.0243758495 -2.73E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1779.9999999428        0.0000000572
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000566
  Total charge density g-space grids:           0.0000000566

  Overlap energy of the core charge distribution:               0.00001067096888
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.17058429142708
  Hartree energy:                                            4106.04408108134703
  Exchange-correlation energy:                               -928.76496751129548

  Total energy:                                             -3800.02437584953077

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0243758495

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000073     -3800.0243779584 -2.11E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1779.9999999428        0.0000000572
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000566
  Total charge density g-space grids:           0.0000000566

  Overlap energy of the core charge distribution:               0.00001067096888
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.17083708977862
  Hartree energy:                                            4106.04389244979575
  Exchange-correlation energy:                               -928.76503378700636

  Total energy:                                             -3800.02437795844162

  outer SCF iter =    2 RMS gradient =   0.73E-06 energy =      -3800.0243779584
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.024377958441619

 MD| ***************************************************************************
 MD| Step number                                                           22140
 MD| Time [fs]                                                      11070.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.255413            21.609013
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002437796E+04  -0.379999612302E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245675     -3794.4631911225 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141742     -3797.6781916880 -3.22E+00
     3 OT DIIS     0.15E+00    1.4     0.00055919     -3799.4209759139 -1.74E+00
     4 OT DIIS     0.15E+00    1.4     0.00031206     -3799.7807362822 -3.60E-01
     5 OT DIIS     0.15E+00    1.4     0.00018374     -3799.9264652751 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009598     -3799.9891845552 -6.27E-02
     7 OT DIIS     0.15E+00    1.4     0.00005269     -3800.0055735383 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002787     -3800.0106411331 -5.07E-03
     9 OT DIIS     0.15E+00    1.4     0.00001444     -3800.0120982968 -1.46E-03
    10 OT DIIS     0.15E+00    1.4     0.00000915     -3800.0124276559 -3.29E-04
    11 OT DIIS     0.15E+00    1.4     0.00000502     -3800.0125840173 -1.56E-04
    12 OT DIIS     0.15E+00    1.4     0.00000278     -3800.0126322358 -4.82E-05
    13 OT DIIS     0.15E+00    1.4     0.00000176     -3800.0126448830 -1.26E-05
    14 OT DIIS     0.15E+00    1.4     0.00000120     -3800.0126493154 -4.43E-06
    15 OT DIIS     0.15E+00    1.4     0.00000083     -3800.0126513466 -2.03E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998991        0.0000001009
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001002
  Total charge density g-space grids:           0.0000001002

  Overlap energy of the core charge distribution:               0.00001279046217
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.57813355800272
  Hartree energy:                                            4107.93458512994584
  Exchange-correlation energy:                               -928.05129844302837

  Total energy:                                             -3800.01265134659525

  outer SCF iter =    1 RMS gradient =   0.83E-06 energy =      -3800.0126513466
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.012651346595248

 MD| ***************************************************************************
 MD| Step number                                                           22148
 MD| Time [fs]                                                      11074.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.699139            21.612109
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001265135E+04  -0.379999613553E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00253048     -3794.0938850358 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00146699     -3797.5099917034 -3.42E+00
     3 OT DIIS     0.15E+00    1.4     0.00057839     -3799.3884696600 -1.88E+00
     4 OT DIIS     0.15E+00    1.4     0.00032411     -3799.7733268761 -3.85E-01
     5 OT DIIS     0.15E+00    1.4     0.00018679     -3799.9339648505 -1.61E-01
     6 OT DIIS     0.15E+00    1.4     0.00009734     -3799.9988612643 -6.49E-02
     7 OT DIIS     0.15E+00    1.4     0.00005390     -3800.0156512740 -1.68E-02
     8 OT DIIS     0.15E+00    1.4     0.00002829     -3800.0209775957 -5.33E-03
     9 OT DIIS     0.15E+00    1.4     0.00001471     -3800.0224755868 -1.50E-03
    10 OT DIIS     0.15E+00    1.4     0.00000893     -3800.0228357925 -3.60E-04
    11 OT DIIS     0.15E+00    1.4     0.00000487     -3800.0229835216 -1.48E-04
    12 OT DIIS     0.15E+00    1.4     0.00000322     -3800.0230207970 -3.73E-05
    13 OT DIIS     0.15E+00    1.4     0.00000162     -3800.0230411166 -2.03E-05
    14 OT DIIS     0.15E+00    1.4     0.00000107     -3800.0230450760 -3.96E-06
    15 OT DIIS     0.15E+00    1.4     0.00000076     -3800.0230466710 -1.59E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999480        0.0000000520
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000514
  Total charge density g-space grids:           0.0000000514

  Overlap energy of the core charge distribution:               0.00001538985510
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.26140274095724
  Hartree energy:                                            4105.99735627421433
  Exchange-correlation energy:                               -928.80773669400401

  Total energy:                                             -3800.02304667095632

  outer SCF iter =    1 RMS gradient =   0.76E-06 energy =      -3800.0230466710
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.023046670956319

 MD| ***************************************************************************
 MD| Step number                                                           22156
 MD| Time [fs]                                                      11078.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.562677            21.613577
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002304667E+04  -0.379999615578E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00255059     -3794.0464493508 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00147597     -3797.5161505884 -3.47E+00
     3 OT DIIS     0.15E+00    1.4     0.00058137     -3799.4115312247 -1.90E+00
     4 OT DIIS     0.15E+00    1.4     0.00032704     -3799.7999082544 -3.88E-01
     5 OT DIIS     0.15E+00    1.4     0.00019106     -3799.9614242835 -1.62E-01
     6 OT DIIS     0.15E+00    1.4     0.00009966     -3800.0290771868 -6.77E-02
     7 OT DIIS     0.15E+00    1.4     0.00005504     -3800.0465907536 -1.75E-02
     8 OT DIIS     0.15E+00    1.4     0.00002910     -3800.0520964480 -5.51E-03
     9 OT DIIS     0.15E+00    1.4     0.00001520     -3800.0536706677 -1.57E-03
    10 OT DIIS     0.15E+00    1.4     0.00000947     -3800.0540426804 -3.72E-04
    11 OT DIIS     0.15E+00    1.4     0.00000521     -3800.0542096995 -1.67E-04
    12 OT DIIS     0.15E+00    1.4     0.00000287     -3800.0542617728 -5.21E-05
    13 OT DIIS     0.15E+00    1.4     0.00000188     -3800.0542747364 -1.30E-05
    14 OT DIIS     0.15E+00    1.4     0.00000124     -3800.0542800076 -5.27E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0542822414 -2.23E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000687       -0.0000000687
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000693
  Total charge density g-space grids:          -0.0000000693

  Overlap energy of the core charge distribution:               0.00001158671790
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.96291544934820
  Hartree energy:                                            4106.88600469965786
  Exchange-correlation energy:                               -928.42912959516525

  Total energy:                                             -3800.05428224141815

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0542822414
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.054282241418150

 MD| ***************************************************************************
 MD| Step number                                                           22164
 MD| Time [fs]                                                      11082.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.102819            21.616187
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005428224E+04  -0.379999619926E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00247648     -3794.3609673185 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143454     -3797.6329010685 -3.27E+00
     3 OT DIIS     0.15E+00    1.4     0.00056384     -3799.4267545849 -1.79E+00
     4 OT DIIS     0.15E+00    1.4     0.00031805     -3799.7918421471 -3.65E-01
     5 OT DIIS     0.15E+00    1.4     0.00018515     -3799.9455053979 -1.54E-01
     6 OT DIIS     0.15E+00    1.4     0.00009747     -3800.0091135313 -6.36E-02
     7 OT DIIS     0.15E+00    1.4     0.00005410     -3800.0259929900 -1.69E-02
     8 OT DIIS     0.15E+00    1.4     0.00002831     -3800.0313953540 -5.40E-03
     9 OT DIIS     0.15E+00    1.4     0.00001464     -3800.0329015727 -1.51E-03
    10 OT DIIS     0.15E+00    1.4     0.00000921     -3800.0332415587 -3.40E-04
    11 OT DIIS     0.15E+00    1.4     0.00000491     -3800.0334021049 -1.61E-04
    12 OT DIIS     0.15E+00    1.4     0.00000306     -3800.0334422186 -4.01E-05
    13 OT DIIS     0.15E+00    1.4     0.00000182     -3800.0334580291 -1.58E-05
    14 OT DIIS     0.15E+00    1.4     0.00000119     -3800.0334627726 -4.74E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0334645176 -1.75E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001353       -0.0000001353
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001359
  Total charge density g-space grids:          -0.0000001359

  Overlap energy of the core charge distribution:               0.00001382059783
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.44599351978650
  Hartree energy:                                            4107.28280684250785
  Exchange-correlation energy:                               -928.28819431850036

  Total energy:                                             -3800.03346451758625

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0334645176
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.033464517586253

 MD| ***************************************************************************
 MD| Step number                                                           22172
 MD| Time [fs]                                                      11086.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.408913            21.617520
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003346452E+04  -0.379999622696E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240046     -3794.7617531311 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138520     -3797.8304112630 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00054568     -3799.4955370373 -1.67E+00
     4 OT DIIS     0.15E+00    1.4     0.00030573     -3799.8370204380 -3.41E-01
     5 OT DIIS     0.15E+00    1.4     0.00017535     -3799.9804378716 -1.43E-01
     6 OT DIIS     0.15E+00    1.4     0.00009132     -3800.0374252770 -5.70E-02
     7 OT DIIS     0.15E+00    1.4     0.00005094     -3800.0520510680 -1.46E-02
     8 OT DIIS     0.15E+00    1.4     0.00002694     -3800.0567738679 -4.72E-03
     9 OT DIIS     0.15E+00    1.4     0.00001412     -3800.0581279316 -1.35E-03
    10 OT DIIS     0.15E+00    1.4     0.00000885     -3800.0584500433 -3.22E-04
    11 OT DIIS     0.15E+00    1.4     0.00000478     -3800.0586004012 -1.50E-04
    12 OT DIIS     0.15E+00    1.4     0.00000315     -3800.0586375397 -3.71E-05
    13 OT DIIS     0.15E+00    1.4     0.00000196     -3800.0586549192 -1.74E-05
    14 OT DIIS     0.15E+00    1.4     0.00000133     -3800.0586610449 -6.13E-06
    15 OT DIIS     0.15E+00    1.4     0.00000100     -3800.0586636368 -2.59E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000659       -0.0000000659
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000665
  Total charge density g-space grids:          -0.0000000665

  Overlap energy of the core charge distribution:               0.00001356982791
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.93739767772377
  Hartree energy:                                            4105.46585798905471
  Exchange-correlation energy:                               -928.98784849146125

  Total energy:                                             -3800.05866363683208

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0586636368

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000071     -3800.0586655221 -1.89E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000659       -0.0000000659
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000665
  Total charge density g-space grids:          -0.0000000665

  Overlap energy of the core charge distribution:               0.00001356982791
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.93782526284440
  Hartree energy:                                            4105.46552101285670
  Exchange-correlation energy:                               -928.98794098569169

  Total energy:                                             -3800.05866552214002

  outer SCF iter =    2 RMS gradient =   0.71E-06 energy =      -3800.0586655221
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.058665522140018

 MD| ***************************************************************************
 MD| Step number                                                           22180
 MD| Time [fs]                                                      11090.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.350409            21.621018
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005866552E+04  -0.379999627311E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240917     -3794.7074565109 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139086     -3797.8003114327 -3.09E+00
     3 OT DIIS     0.15E+00    1.4     0.00054769     -3799.4792885729 -1.68E+00
     4 OT DIIS     0.15E+00    1.4     0.00030544     -3799.8244574251 -3.45E-01
     5 OT DIIS     0.15E+00    1.4     0.00017905     -3799.9644052938 -1.40E-01
     6 OT DIIS     0.15E+00    1.4     0.00009387     -3800.0235357581 -5.91E-02
     7 OT DIIS     0.15E+00    1.4     0.00005183     -3800.0391184346 -1.56E-02
     8 OT DIIS     0.15E+00    1.4     0.00002726     -3800.0440315961 -4.91E-03
     9 OT DIIS     0.15E+00    1.4     0.00001407     -3800.0454238880 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000891     -3800.0457351009 -3.11E-04
    11 OT DIIS     0.15E+00    1.4     0.00000491     -3800.0458824537 -1.47E-04
    12 OT DIIS     0.15E+00    1.4     0.00000263     -3800.0459296013 -4.71E-05
    13 OT DIIS     0.15E+00    1.4     0.00000165     -3800.0459409478 -1.13E-05
    14 OT DIIS     0.15E+00    1.4     0.00000113     -3800.0459448711 -3.92E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3800.0459467304 -1.86E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999809        0.0000000191
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000185
  Total charge density g-space grids:           0.0000000185

  Overlap energy of the core charge distribution:               0.00001573652137
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.83005740495400
  Hartree energy:                                            4107.71217563776736
  Exchange-correlation energy:                               -928.11411112765450

  Total energy:                                             -3800.04594673039082

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3800.0459467304
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.045946730390824

 MD| ***************************************************************************
 MD| Step number                                                           22188
 MD| Time [fs]                                                      11094.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.357439            21.622294
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004594673E+04  -0.379999630961E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243740     -3794.5058589411 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141578     -3797.6768244407 -3.17E+00
     3 OT DIIS     0.15E+00    1.4     0.00056296     -3799.4320936974 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031448     -3799.7995393270 -3.67E-01
     5 OT DIIS     0.15E+00    1.4     0.00018085     -3799.9517920538 -1.52E-01
     6 OT DIIS     0.15E+00    1.4     0.00009448     -3800.0128482221 -6.11E-02
     7 OT DIIS     0.15E+00    1.4     0.00005210     -3800.0287507137 -1.59E-02
     8 OT DIIS     0.15E+00    1.4     0.00002713     -3800.0337445497 -4.99E-03
     9 OT DIIS     0.15E+00    1.4     0.00001413     -3800.0351172528 -1.37E-03
    10 OT DIIS     0.15E+00    1.4     0.00000818     -3800.0354674701 -3.50E-04
    11 OT DIIS     0.15E+00    1.4     0.00000474     -3800.0355844326 -1.17E-04
    12 OT DIIS     0.15E+00    1.4     0.00000297     -3800.0356224866 -3.81E-05
    13 OT DIIS     0.15E+00    1.4     0.00000150     -3800.0356397163 -1.72E-05
    14 OT DIIS     0.15E+00    1.4     0.00000098     -3800.0356431860 -3.47E-06

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:      -1780.0000001745       -0.0000001745
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001751
  Total charge density g-space grids:          -0.0000001751

  Overlap energy of the core charge distribution:               0.00001401832818
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.09948876079216
  Hartree energy:                                            4106.09932000075787
  Exchange-correlation energy:                               -928.76038158385938

  Total energy:                                             -3800.03564318596000

  outer SCF iter =    1 RMS gradient =   0.98E-06 energy =      -3800.0356431860
  outer SCF loop converged in   1 iterations or   14 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.035643185959998

 MD| ***************************************************************************
 MD| Step number                                                           22196
 MD| Time [fs]                                                      11098.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.282941            21.623507
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003564319E+04  -0.379999633834E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245846     -3794.4429684045 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142293     -3797.6669785742 -3.22E+00
     3 OT DIIS     0.15E+00    1.4     0.00056275     -3799.4294403599 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031607     -3799.7951132750 -3.66E-01
     5 OT DIIS     0.15E+00    1.4     0.00018649     -3799.9450991927 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009694     -3800.0099355107 -6.48E-02
     7 OT DIIS     0.15E+00    1.4     0.00005306     -3800.0266048202 -1.67E-02
     8 OT DIIS     0.15E+00    1.4     0.00002782     -3800.0317355361 -5.13E-03
     9 OT DIIS     0.15E+00    1.4     0.00001440     -3800.0331737680 -1.44E-03
    10 OT DIIS     0.15E+00    1.4     0.00000915     -3800.0334989059 -3.25E-04
    11 OT DIIS     0.15E+00    1.4     0.00000508     -3800.0336542509 -1.55E-04
    12 OT DIIS     0.15E+00    1.4     0.00000267     -3800.0337057122 -5.15E-05
    13 OT DIIS     0.15E+00    1.4     0.00000165     -3800.0337180805 -1.24E-05
    14 OT DIIS     0.15E+00    1.4     0.00000117     -3800.0337220503 -3.97E-06
    15 OT DIIS     0.15E+00    1.4     0.00000082     -3800.0337242609 -2.21E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000741       -0.0000000741
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000748
  Total charge density g-space grids:          -0.0000000748

  Overlap energy of the core charge distribution:               0.00001062696945
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.64792576219179
  Hartree energy:                                            4106.41127361069812
  Exchange-correlation energy:                               -928.61884987879375

  Total energy:                                             -3800.03372426091255

  outer SCF iter =    1 RMS gradient =   0.82E-06 energy =      -3800.0337242609
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.033724260912550

 MD| ***************************************************************************
 MD| Step number                                                           22204
 MD| Time [fs]                                                      11102.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.820967            21.625102
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003372426E+04  -0.379999636549E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245829     -3794.4101895245 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142860     -3797.6389670713 -3.23E+00
     3 OT DIIS     0.15E+00    1.4     0.00055929     -3799.4247239781 -1.79E+00
     4 OT DIIS     0.15E+00    1.4     0.00031585     -3799.7842975756 -3.60E-01
     5 OT DIIS     0.15E+00    1.4     0.00018545     -3799.9349789242 -1.51E-01
     6 OT DIIS     0.15E+00    1.4     0.00009722     -3799.9991598893 -6.42E-02
     7 OT DIIS     0.15E+00    1.4     0.00005353     -3800.0160663079 -1.69E-02
     8 OT DIIS     0.15E+00    1.4     0.00002804     -3800.0213560729 -5.29E-03
     9 OT DIIS     0.15E+00    1.4     0.00001444     -3800.0228415208 -1.49E-03
    10 OT DIIS     0.15E+00    1.4     0.00000917     -3800.0231695367 -3.28E-04
    11 OT DIIS     0.15E+00    1.4     0.00000486     -3800.0233289737 -1.59E-04
    12 OT DIIS     0.15E+00    1.4     0.00000304     -3800.0233680453 -3.91E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3800.0233840491 -1.60E-05
    14 OT DIIS     0.15E+00    1.4     0.00000118     -3800.0233882186 -4.17E-06
    15 OT DIIS     0.15E+00    1.4     0.00000085     -3800.0233899405 -1.72E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999899        0.0000000101
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000095
  Total charge density g-space grids:           0.0000000095

  Overlap energy of the core charge distribution:               0.00001332072219
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.42463674709370
  Hartree energy:                                            4107.29039745437331
  Exchange-correlation energy:                               -928.26435308066868

  Total energy:                                             -3800.02338994045886

  outer SCF iter =    1 RMS gradient =   0.85E-06 energy =      -3800.0233899405
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.023389940458856

 MD| ***************************************************************************
 MD| Step number                                                           22212
 MD| Time [fs]                                                      11106.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.044092            21.628293
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002338994E+04  -0.379999638500E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244720     -3794.4662038318 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142331     -3797.6664019922 -3.20E+00
     3 OT DIIS     0.15E+00    1.4     0.00055756     -3799.4404334378 -1.77E+00
     4 OT DIIS     0.15E+00    1.4     0.00031299     -3799.7981626207 -3.58E-01
     5 OT DIIS     0.15E+00    1.4     0.00018043     -3799.9482913567 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009446     -3800.0087131987 -6.04E-02
     7 OT DIIS     0.15E+00    1.4     0.00005275     -3800.0244223706 -1.57E-02
     8 OT DIIS     0.15E+00    1.4     0.00002804     -3800.0294750834 -5.05E-03
     9 OT DIIS     0.15E+00    1.4     0.00001487     -3800.0309307197 -1.46E-03
    10 OT DIIS     0.15E+00    1.4     0.00000914     -3800.0312962300 -3.66E-04
    11 OT DIIS     0.15E+00    1.4     0.00000487     -3800.0314566068 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000315     -3800.0314954695 -3.89E-05
    13 OT DIIS     0.15E+00    1.4     0.00000202     -3800.0315116321 -1.62E-05
    14 OT DIIS     0.15E+00    1.4     0.00000129     -3800.0315182425 -6.61E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0315205915 -2.35E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000777       -0.0000000777
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000783
  Total charge density g-space grids:          -0.0000000783

  Overlap energy of the core charge distribution:               0.00001321867613
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.90775734615090
  Hartree energy:                                            4105.49316394332163
  Exchange-correlation energy:                               -928.95837071770916

  Total energy:                                             -3800.03152059153854

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0315205915
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.031520591538538

 MD| ***************************************************************************
 MD| Step number                                                           22220
 MD| Time [fs]                                                      11110.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.488432            21.629628
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003152059E+04  -0.379999641023E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245472     -3794.4433833788 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141869     -3797.6556341793 -3.21E+00
     3 OT DIIS     0.15E+00    1.4     0.00055914     -3799.4042531300 -1.75E+00
     4 OT DIIS     0.15E+00    1.4     0.00031431     -3799.7628969885 -3.59E-01
     5 OT DIIS     0.15E+00    1.4     0.00018569     -3799.9102219923 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009644     -3799.9742874782 -6.41E-02
     7 OT DIIS     0.15E+00    1.4     0.00005270     -3799.9908235837 -1.65E-02
     8 OT DIIS     0.15E+00    1.4     0.00002754     -3799.9958942352 -5.07E-03
     9 OT DIIS     0.15E+00    1.4     0.00001417     -3799.9973068023 -1.41E-03
    10 OT DIIS     0.15E+00    1.4     0.00000898     -3799.9976196680 -3.13E-04
    11 OT DIIS     0.15E+00    1.4     0.00000493     -3799.9977687998 -1.49E-04
    12 OT DIIS     0.15E+00    1.4     0.00000272     -3799.9978152561 -4.65E-05
    13 OT DIIS     0.15E+00    1.4     0.00000170     -3799.9978276888 -1.24E-05
    14 OT DIIS     0.15E+00    1.4     0.00000118     -3799.9978317972 -4.11E-06
    15 OT DIIS     0.15E+00    1.4     0.00000083     -3799.9978338564 -2.06E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000859       -0.0000000859
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000865
  Total charge density g-space grids:          -0.0000000865

  Overlap energy of the core charge distribution:               0.00001054616666
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.18628340564146
  Hartree energy:                                            4106.76463471391344
  Exchange-correlation energy:                               -928.47467814010633

  Total energy:                                             -3799.99783385636420

  outer SCF iter =    1 RMS gradient =   0.83E-06 energy =      -3799.9978338564
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.997833856364196

 MD| ***************************************************************************
 MD| Step number                                                           22228
 MD| Time [fs]                                                      11114.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.430419            21.632341
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379999783386E+04  -0.379999641124E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244259     -3794.4292345129 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141866     -3797.6131052989 -3.18E+00
     3 OT DIIS     0.15E+00    1.4     0.00056632     -3799.3749239070 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031828     -3799.7455955586 -3.71E-01
     5 OT DIIS     0.15E+00    1.4     0.00018297     -3799.9015603717 -1.56E-01
     6 OT DIIS     0.15E+00    1.4     0.00009613     -3799.9637385675 -6.22E-02
     7 OT DIIS     0.15E+00    1.4     0.00005417     -3799.9800376717 -1.63E-02
     8 OT DIIS     0.15E+00    1.4     0.00002873     -3799.9854103749 -5.37E-03
     9 OT DIIS     0.15E+00    1.4     0.00001535     -3799.9869329320 -1.52E-03
    10 OT DIIS     0.15E+00    1.4     0.00000889     -3799.9873479601 -4.15E-04
    11 OT DIIS     0.15E+00    1.4     0.00000476     -3799.9874985537 -1.51E-04
    12 OT DIIS     0.15E+00    1.4     0.00000321     -3799.9875329190 -3.44E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3799.9875523194 -1.94E-05
    14 OT DIIS     0.15E+00    1.4     0.00000113     -3799.9875571256 -4.81E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3799.9875589996 -1.87E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999854        0.0000000146
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000139
  Total charge density g-space grids:           0.0000000139

  Overlap energy of the core charge distribution:               0.00001418584262
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.19968109227239
  Hartree energy:                                            4106.05862309025724
  Exchange-correlation energy:                               -928.77179298594831

  Total energy:                                             -3799.98755899955540

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3799.9875589996
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3799.987558999555404

 MD| ***************************************************************************
 MD| Step number                                                           22236
 MD| Time [fs]                                                      11118.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.399400            21.633595
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.379998755900E+04  -0.379999640496E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244420     -3794.5077251557 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141229     -3797.6916184534 -3.18E+00
     3 OT DIIS     0.15E+00    1.4     0.00055996     -3799.4244885652 -1.73E+00
     4 OT DIIS     0.15E+00    1.4     0.00031393     -3799.7852860391 -3.61E-01
     5 OT DIIS     0.15E+00    1.4     0.00018433     -3799.9328533594 -1.48E-01
     6 OT DIIS     0.15E+00    1.4     0.00009705     -3799.9952055220 -6.24E-02
     7 OT DIIS     0.15E+00    1.4     0.00005396     -3800.0117958976 -1.66E-02
     8 OT DIIS     0.15E+00    1.4     0.00002841     -3800.0171185001 -5.32E-03
     9 OT DIIS     0.15E+00    1.4     0.00001471     -3800.0186276798 -1.51E-03
    10 OT DIIS     0.15E+00    1.4     0.00000918     -3800.0189720225 -3.44E-04
    11 OT DIIS     0.15E+00    1.4     0.00000503     -3800.0191271702 -1.55E-04
    12 OT DIIS     0.15E+00    1.4     0.00000267     -3800.0191756993 -4.85E-05
    13 OT DIIS     0.15E+00    1.4     0.00000170     -3800.0191868802 -1.12E-05
    14 OT DIIS     0.15E+00    1.4     0.00000111     -3800.0191910126 -4.13E-06
    15 OT DIIS     0.15E+00    1.4     0.00000076     -3800.0191927048 -1.69E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001257       -0.0000001257
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001263
  Total charge density g-space grids:          -0.0000001263

  Overlap energy of the core charge distribution:               0.00001281528480
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.02194282219398
  Hartree energy:                                            4106.15204798825653
  Exchange-correlation energy:                               -928.71911194854897

  Total energy:                                             -3800.01919270479266

  outer SCF iter =    1 RMS gradient =   0.76E-06 energy =      -3800.0191927048
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.019192704792658

 MD| ***************************************************************************
 MD| Step number                                                           22244
 MD| Time [fs]                                                      11122.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.499206            21.635618
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001919270E+04  -0.379999642104E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245409     -3794.4440501266 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142584     -3797.6618211590 -3.22E+00
     3 OT DIIS     0.15E+00    1.4     0.00055844     -3799.4401177966 -1.78E+00
     4 OT DIIS     0.15E+00    1.4     0.00031467     -3799.7996144700 -3.59E-01
     5 OT DIIS     0.15E+00    1.4     0.00018532     -3799.9490153964 -1.49E-01
     6 OT DIIS     0.15E+00    1.4     0.00009672     -3800.0133180219 -6.43E-02
     7 OT DIIS     0.15E+00    1.4     0.00005289     -3800.0300653746 -1.67E-02
     8 OT DIIS     0.15E+00    1.4     0.00002781     -3800.0351869727 -5.12E-03
     9 OT DIIS     0.15E+00    1.4     0.00001461     -3800.0366321439 -1.45E-03
    10 OT DIIS     0.15E+00    1.4     0.00000924     -3800.0369737279 -3.42E-04
    11 OT DIIS     0.15E+00    1.4     0.00000499     -3800.0371367347 -1.63E-04
    12 OT DIIS     0.15E+00    1.4     0.00000302     -3800.0371811290 -4.44E-05
    13 OT DIIS     0.15E+00    1.4     0.00000193     -3800.0371961595 -1.50E-05
    14 OT DIIS     0.15E+00    1.4     0.00000134     -3800.0372016543 -5.49E-06
    15 OT DIIS     0.15E+00    1.4     0.00000099     -3800.0372041931 -2.54E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000002117       -0.0000002117
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000002123
  Total charge density g-space grids:          -0.0000002123

  Overlap energy of the core charge distribution:               0.00001443472060
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.80548137440292
  Hartree energy:                                            4106.29069999089916
  Exchange-correlation energy:                               -928.65931561111779

  Total energy:                                             -3800.03720419307228

  outer SCF iter =    1 RMS gradient =   0.99E-06 energy =      -3800.0372041931
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.037204193072284

 MD| ***************************************************************************
 MD| Step number                                                           22252
 MD| Time [fs]                                                      11126.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.506480            21.636931
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003720419E+04  -0.379999644966E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244072     -3794.4993668524 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142104     -3797.6839676318 -3.18E+00
     3 OT DIIS     0.15E+00    1.4     0.00055608     -3799.4552356527 -1.77E+00
     4 OT DIIS     0.15E+00    1.4     0.00031172     -3799.8118070917 -3.57E-01
     5 OT DIIS     0.15E+00    1.4     0.00017910     -3799.9616240338 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009378     -3800.0213933238 -5.98E-02
     7 OT DIIS     0.15E+00    1.4     0.00005205     -3800.0369835972 -1.56E-02
     8 OT DIIS     0.15E+00    1.4     0.00002754     -3800.0419306817 -4.95E-03
     9 OT DIIS     0.15E+00    1.4     0.00001451     -3800.0433484353 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000910     -3800.0436903514 -3.42E-04
    11 OT DIIS     0.15E+00    1.4     0.00000480     -3800.0438509006 -1.61E-04
    12 OT DIIS     0.15E+00    1.4     0.00000321     -3800.0438865486 -3.56E-05
    13 OT DIIS     0.15E+00    1.4     0.00000186     -3800.0439052733 -1.87E-05
    14 OT DIIS     0.15E+00    1.4     0.00000124     -3800.0439106281 -5.35E-06
    15 OT DIIS     0.15E+00    1.4     0.00000092     -3800.0439127328 -2.10E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001857       -0.0000001857
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001863
  Total charge density g-space grids:          -0.0000001863

  Overlap energy of the core charge distribution:               0.00001339560224
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.76428918096462
  Hartree energy:                                            4106.30954007988657
  Exchange-correlation energy:                               -928.64367100729942

  Total energy:                                             -3800.04391273282454

  outer SCF iter =    1 RMS gradient =   0.92E-06 energy =      -3800.0439127328
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.043912732824538

 MD| ***************************************************************************
 MD| Step number                                                           22260
 MD| Time [fs]                                                      11130.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.015883            21.639986
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004391273E+04  -0.379999648278E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240327     -3794.6886270623 -3.79E+03
     2 OT DIIS     0.15E+00    2.6     0.00139415     -3797.7732904292 -3.08E+00
     3 OT DIIS     0.15E+00    1.7     0.00054522     -3799.4692189970 -1.70E+00
     4 OT DIIS     0.15E+00    1.4     0.00030642     -3799.8113779540 -3.42E-01
     5 OT DIIS     0.15E+00    1.4     0.00018081     -3799.9522773501 -1.41E-01
     6 OT DIIS     0.15E+00    1.4     0.00009460     -3800.0130768767 -6.08E-02
     7 OT DIIS     0.15E+00    1.4     0.00005190     -3800.0290009682 -1.59E-02
     8 OT DIIS     0.15E+00    1.4     0.00002730     -3800.0339388057 -4.94E-03
     9 OT DIIS     0.15E+00    1.4     0.00001428     -3800.0353334314 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000916     -3800.0356558772 -3.22E-04
    11 OT DIIS     0.15E+00    1.4     0.00000514     -3800.0358141841 -1.58E-04
    12 OT DIIS     0.15E+00    1.4     0.00000280     -3800.0358678228 -5.36E-05
    13 OT DIIS     0.15E+00    1.4     0.00000181     -3800.0358818145 -1.40E-05
    14 OT DIIS     0.15E+00    1.4     0.00000132     -3800.0358868119 -5.00E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0358899440 -3.13E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000902       -0.0000000902
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000908
  Total charge density g-space grids:          -0.0000000908

  Overlap energy of the core charge distribution:               0.00001178114454
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.95034609191453
  Hartree energy:                                            4106.18120788315900
  Exchange-correlation energy:                               -928.69337131821737

  Total energy:                                             -3800.03588994397660

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0358899440
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.035889943976599

 MD| ***************************************************************************
 MD| Step number                                                           22268
 MD| Time [fs]                                                      11134.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.603997            21.642043
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003588994E+04  -0.379999651013E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239800     -3794.6632821639 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139900     -3797.7394049102 -3.08E+00
     3 OT DIIS     0.15E+00    1.4     0.00055105     -3799.4606983973 -1.72E+00
     4 OT DIIS     0.15E+00    1.4     0.00031092     -3799.8123419081 -3.52E-01
     5 OT DIIS     0.15E+00    1.4     0.00017847     -3799.9628718887 -1.51E-01
     6 OT DIIS     0.15E+00    1.4     0.00009367     -3800.0224835113 -5.96E-02
     7 OT DIIS     0.15E+00    1.4     0.00005219     -3800.0381172378 -1.56E-02
     8 OT DIIS     0.15E+00    1.4     0.00002745     -3800.0431322513 -5.02E-03
     9 OT DIIS     0.15E+00    1.4     0.00001432     -3800.0445464586 -1.41E-03
    10 OT DIIS     0.15E+00    1.4     0.00000891     -3800.0448807045 -3.34E-04
    11 OT DIIS     0.15E+00    1.4     0.00000474     -3800.0450319355 -1.51E-04
    12 OT DIIS     0.15E+00    1.4     0.00000320     -3800.0450663755 -3.44E-05
    13 OT DIIS     0.15E+00    1.4     0.00000172     -3800.0450859693 -1.96E-05
    14 OT DIIS     0.15E+00    1.4     0.00000114     -3800.0450906046 -4.64E-06
    15 OT DIIS     0.15E+00    1.4     0.00000085     -3800.0450924172 -1.81E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000210       -0.0000000210
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000217
  Total charge density g-space grids:          -0.0000000217

  Overlap energy of the core charge distribution:               0.00001603516731
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.07364952678518
  Hartree energy:                                            4106.10017160065217
  Exchange-correlation energy:                               -928.74484519780026

  Total energy:                                             -3800.04509241717506

  outer SCF iter =    1 RMS gradient =   0.85E-06 energy =      -3800.0450924172
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.045092417175056

 MD| ***************************************************************************
 MD| Step number                                                           22276
 MD| Time [fs]                                                      11138.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.558939            21.645437
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004509242E+04  -0.379999654366E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00242702     -3794.5858287087 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140841     -3797.7305002830 -3.14E+00
     3 OT DIIS     0.15E+00    1.4     0.00055586     -3799.4629265872 -1.73E+00
     4 OT DIIS     0.15E+00    1.4     0.00031235     -3799.8181559882 -3.55E-01
     5 OT DIIS     0.15E+00    1.4     0.00018429     -3799.9639847063 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009653     -3800.0271584932 -6.32E-02
     7 OT DIIS     0.15E+00    1.4     0.00005331     -3800.0437918152 -1.66E-02
     8 OT DIIS     0.15E+00    1.4     0.00002816     -3800.0490417253 -5.25E-03
     9 OT DIIS     0.15E+00    1.4     0.00001477     -3800.0505438109 -1.50E-03
    10 OT DIIS     0.15E+00    1.4     0.00000948     -3800.0508905117 -3.47E-04
    11 OT DIIS     0.15E+00    1.4     0.00000523     -3800.0510632136 -1.73E-04
    12 OT DIIS     0.15E+00    1.4     0.00000319     -3800.0511134920 -5.03E-05
    13 OT DIIS     0.15E+00    1.4     0.00000208     -3800.0511309236 -1.74E-05
    14 OT DIIS     0.15E+00    1.4     0.00000148     -3800.0511376492 -6.73E-06
    15 OT DIIS     0.15E+00    1.4     0.00000111     -3800.0511409491 -3.30E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000393       -0.0000000393
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000400
  Total charge density g-space grids:          -0.0000000400

  Overlap energy of the core charge distribution:               0.00001199376180
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.36239266288067
  Hartree energy:                                            4107.32659912030431
  Exchange-correlation energy:                               -928.26606034409383

  Total energy:                                             -3800.05114094912551

  outer SCF iter =    1 RMS gradient =   0.11E-05 energy =      -3800.0511409491

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000079     -3800.0511434137 -2.46E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000393       -0.0000000393
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000399
  Total charge density g-space grids:          -0.0000000399

  Overlap energy of the core charge distribution:               0.00001199376180
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.36286224561081
  Hartree energy:                                            4107.32621860047311
  Exchange-correlation energy:                               -928.26615187156040

  Total energy:                                             -3800.05114341369335

  outer SCF iter =    2 RMS gradient =   0.79E-06 energy =      -3800.0511434137
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.051143413693353

 MD| ***************************************************************************
 MD| Step number                                                           22284
 MD| Time [fs]                                                      11142.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.376549            21.647997
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005114341E+04  -0.379999658113E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243640     -3794.5750255181 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140627     -3797.7377392106 -3.16E+00
     3 OT DIIS     0.15E+00    1.4     0.00055065     -3799.4536123712 -1.72E+00
     4 OT DIIS     0.15E+00    1.4     0.00030894     -3799.8002850559 -3.47E-01
     5 OT DIIS     0.15E+00    1.4     0.00018125     -3799.9434630432 -1.43E-01
     6 OT DIIS     0.15E+00    1.4     0.00009439     -3800.0044681919 -6.10E-02
     7 OT DIIS     0.15E+00    1.4     0.00005194     -3800.0202274434 -1.58E-02
     8 OT DIIS     0.15E+00    1.4     0.00002729     -3800.0251248826 -4.90E-03
     9 OT DIIS     0.15E+00    1.4     0.00001421     -3800.0265072170 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000893     -3800.0268283692 -3.21E-04
    11 OT DIIS     0.15E+00    1.4     0.00000483     -3800.0269784030 -1.50E-04
    12 OT DIIS     0.15E+00    1.4     0.00000291     -3800.0270193785 -4.10E-05
    13 OT DIIS     0.15E+00    1.4     0.00000184     -3800.0270331874 -1.38E-05
    14 OT DIIS     0.15E+00    1.4     0.00000123     -3800.0270382533 -5.07E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0270403189 -2.07E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999346        0.0000000654
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000648
  Total charge density g-space grids:           0.0000000648

  Overlap energy of the core charge distribution:               0.00001114264401
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.67499215983844
  Hartree energy:                                            4105.68823392063678
  Exchange-correlation energy:                               -928.91619316002857

  Total energy:                                             -3800.02704031888788

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0270403189
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.027040318887884

 MD| ***************************************************************************
 MD| Step number                                                           22292
 MD| Time [fs]                                                      11146.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.486319            21.650617
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380002704032E+04  -0.379999660192E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00249236     -3794.2875211858 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00144611     -3797.6044023369 -3.32E+00
     3 OT DIIS     0.15E+00    1.4     0.00056551     -3799.4297525697 -1.83E+00
     4 OT DIIS     0.15E+00    1.4     0.00031865     -3799.7969955231 -3.67E-01
     5 OT DIIS     0.15E+00    1.4     0.00018540     -3799.9518002344 -1.55E-01
     6 OT DIIS     0.15E+00    1.4     0.00009661     -3800.0159314988 -6.41E-02
     7 OT DIIS     0.15E+00    1.4     0.00005332     -3800.0324857889 -1.66E-02
     8 OT DIIS     0.15E+00    1.4     0.00002811     -3800.0376686073 -5.18E-03
     9 OT DIIS     0.15E+00    1.4     0.00001465     -3800.0391466062 -1.48E-03
    10 OT DIIS     0.15E+00    1.4     0.00000930     -3800.0394861412 -3.40E-04
    11 OT DIIS     0.15E+00    1.4     0.00000497     -3800.0396508732 -1.65E-04
    12 OT DIIS     0.15E+00    1.4     0.00000300     -3800.0396940313 -4.32E-05
    13 OT DIIS     0.15E+00    1.4     0.00000188     -3800.0397085702 -1.45E-05
    14 OT DIIS     0.15E+00    1.4     0.00000123     -3800.0397137105 -5.14E-06
    15 OT DIIS     0.15E+00    1.4     0.00000090     -3800.0397156599 -1.95E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999249        0.0000000751
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000745
  Total charge density g-space grids:           0.0000000745

  Overlap energy of the core charge distribution:               0.00001424636281
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.20286350984497
  Hartree energy:                                            4106.73335005301306
  Exchange-correlation energy:                               -928.50185908713024

  Total energy:                                             -3800.03971565988741

  outer SCF iter =    1 RMS gradient =   0.90E-06 energy =      -3800.0397156599
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.039715659887406

 MD| ***************************************************************************
 MD| Step number                                                           22300
 MD| Time [fs]                                                      11150.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.082482            21.652268
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003971566E+04  -0.379999663119E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00250484     -3794.2141114273 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00146018     -3797.5707760698 -3.36E+00
     3 OT DIIS     0.15E+00    1.4     0.00057227     -3799.4431559635 -1.87E+00
     4 OT DIIS     0.15E+00    1.4     0.00032315     -3799.8209572209 -3.78E-01
     5 OT DIIS     0.15E+00    1.4     0.00018952     -3799.9792326235 -1.58E-01
     6 OT DIIS     0.15E+00    1.4     0.00010029     -3800.0458645038 -6.66E-02
     7 OT DIIS     0.15E+00    1.4     0.00005571     -3800.0637931401 -1.79E-02
     8 OT DIIS     0.15E+00    1.4     0.00002933     -3800.0694996299 -5.71E-03
     9 OT DIIS     0.15E+00    1.4     0.00001552     -3800.0711020219 -1.60E-03
    10 OT DIIS     0.15E+00    1.4     0.00000971     -3800.0714928592 -3.91E-04
    11 OT DIIS     0.15E+00    1.4     0.00000526     -3800.0716718725 -1.79E-04
    12 OT DIIS     0.15E+00    1.4     0.00000312     -3800.0717218340 -5.00E-05
    13 OT DIIS     0.15E+00    1.4     0.00000205     -3800.0717371620 -1.53E-05
    14 OT DIIS     0.15E+00    1.4     0.00000133     -3800.0717437292 -6.57E-06
    15 OT DIIS     0.15E+00    1.4     0.00000097     -3800.0717461647 -2.44E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999899        0.0000000101
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000094
  Total charge density g-space grids:           0.0000000094

  Overlap energy of the core charge distribution:               0.00001282438491
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.68514252374825
  Hartree energy:                                            4107.06396680491343
  Exchange-correlation energy:                               -928.34678393581248

  Total energy:                                             -3800.07174616474458

  outer SCF iter =    1 RMS gradient =   0.97E-06 energy =      -3800.0717461647
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.071746164744582

 MD| ***************************************************************************
 MD| Step number                                                           22308
 MD| Time [fs]                                                      11154.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.476838            21.654851
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380007174616E+04  -0.379999668191E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00237616     -3794.8218678994 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138182     -3797.8384134045 -3.02E+00
     3 OT DIIS     0.15E+00    1.4     0.00054421     -3799.5105021563 -1.67E+00
     4 OT DIIS     0.15E+00    1.4     0.00030633     -3799.8522083743 -3.42E-01
     5 OT DIIS     0.15E+00    1.4     0.00017574     -3799.9973324414 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009225     -3800.0545374973 -5.72E-02
     7 OT DIIS     0.15E+00    1.4     0.00005160     -3800.0695005887 -1.50E-02
     8 OT DIIS     0.15E+00    1.4     0.00002722     -3800.0743400739 -4.84E-03
     9 OT DIIS     0.15E+00    1.4     0.00001432     -3800.0757120909 -1.37E-03
    10 OT DIIS     0.15E+00    1.4     0.00000887     -3800.0760450993 -3.33E-04
    11 OT DIIS     0.15E+00    1.4     0.00000472     -3800.0761951588 -1.50E-04
    12 OT DIIS     0.15E+00    1.4     0.00000306     -3800.0762310409 -3.59E-05
    13 OT DIIS     0.15E+00    1.4     0.00000192     -3800.0762465410 -1.55E-05
    14 OT DIIS     0.15E+00    1.4     0.00000119     -3800.0762526947 -6.15E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0762546217 -1.93E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999727        0.0000000273
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000267
  Total charge density g-space grids:           0.0000000267

  Overlap energy of the core charge distribution:               0.00001342894162
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.81209338869485
  Hartree energy:                                            4105.54389593536507
  Exchange-correlation energy:                               -928.95817299277246

  Total energy:                                             -3800.07625462174838

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0762546217
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.076254621748376

 MD| ***************************************************************************
 MD| Step number                                                           22316
 MD| Time [fs]                                                      11158.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.636136            21.656181
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380007625462E+04  -0.379999673535E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00234380     -3794.9807731910 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00135511     -3797.9089153637 -2.93E+00
     3 OT DIIS     0.15E+00    1.4     0.00053603     -3799.5057531056 -1.60E+00
     4 OT DIIS     0.15E+00    1.4     0.00030036     -3799.8356194228 -3.30E-01
     5 OT DIIS     0.15E+00    1.4     0.00017743     -3799.9699399429 -1.34E-01
     6 OT DIIS     0.15E+00    1.4     0.00009256     -3800.0283706355 -5.84E-02
     7 OT DIIS     0.15E+00    1.4     0.00005086     -3800.0436371762 -1.53E-02
     8 OT DIIS     0.15E+00    1.4     0.00002664     -3800.0483887509 -4.75E-03
     9 OT DIIS     0.15E+00    1.4     0.00001389     -3800.0497152405 -1.33E-03
    10 OT DIIS     0.15E+00    1.4     0.00000881     -3800.0500213205 -3.06E-04
    11 OT DIIS     0.15E+00    1.4     0.00000480     -3800.0501684751 -1.47E-04
    12 OT DIIS     0.15E+00    1.4     0.00000294     -3800.0502090950 -4.06E-05
    13 OT DIIS     0.15E+00    1.4     0.00000184     -3800.0502239708 -1.49E-05
    14 OT DIIS     0.15E+00    1.4     0.00000128     -3800.0502289409 -4.97E-06
    15 OT DIIS     0.15E+00    1.4     0.00000094     -3800.0502313152 -2.37E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999342        0.0000000658
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000651
  Total charge density g-space grids:           0.0000000651

  Overlap energy of the core charge distribution:               0.00001191205848
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.18465026580725
  Hartree energy:                                            4107.45036391255599
  Exchange-correlation energy:                               -928.21117302365337

  Total energy:                                             -3800.05023131521057

  outer SCF iter =    1 RMS gradient =   0.94E-06 energy =      -3800.0502313152
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.050231315210567

 MD| ***************************************************************************
 MD| Step number                                                           22324
 MD| Time [fs]                                                      11162.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.996123            21.658413
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005023132E+04  -0.379999677109E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00244047     -3794.5328526641 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141361     -3797.7089782147 -3.18E+00
     3 OT DIIS     0.15E+00    1.4     0.00056184     -3799.4514262877 -1.74E+00
     4 OT DIIS     0.15E+00    1.4     0.00031350     -3799.8159727734 -3.65E-01
     5 OT DIIS     0.15E+00    1.4     0.00018478     -3799.9633858107 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009771     -3800.0266947116 -6.33E-02
     7 OT DIIS     0.15E+00    1.4     0.00005325     -3800.0439192605 -1.72E-02
     8 OT DIIS     0.15E+00    1.4     0.00002772     -3800.0491191958 -5.20E-03
     9 OT DIIS     0.15E+00    1.4     0.00001459     -3800.0505370651 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000914     -3800.0508797082 -3.43E-04
    11 OT DIIS     0.15E+00    1.4     0.00000492     -3800.0510391139 -1.59E-04
    12 OT DIIS     0.15E+00    1.4     0.00000317     -3800.0510793618 -4.02E-05
    13 OT DIIS     0.15E+00    1.4     0.00000194     -3800.0510969913 -1.76E-05
    14 OT DIIS     0.15E+00    1.4     0.00000131     -3800.0511027641 -5.77E-06
    15 OT DIIS     0.15E+00    1.4     0.00000099     -3800.0511051340 -2.37E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999535        0.0000000465
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000458
  Total charge density g-space grids:           0.0000000458

  Overlap energy of the core charge distribution:               0.00001150493262
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.17069709480666
  Hartree energy:                                            4106.02596222303691
  Exchange-correlation energy:                               -928.77369157481348

  Total energy:                                             -3800.05110513401451

  outer SCF iter =    1 RMS gradient =   0.99E-06 energy =      -3800.0511051340
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.051105134014506

 MD| ***************************************************************************
 MD| Step number                                                           22332
 MD| Time [fs]                                                      11166.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.726143            21.659786
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005110513E+04  -0.379999680719E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00248674     -3794.3330740964 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143854     -3797.6308076700 -3.30E+00
     3 OT DIIS     0.15E+00    1.4     0.00056907     -3799.4316728389 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00031893     -3799.8058282141 -3.74E-01
     5 OT DIIS     0.15E+00    1.4     0.00018920     -3799.9579124532 -1.52E-01
     6 OT DIIS     0.15E+00    1.4     0.00009956     -3800.0245692031 -6.67E-02
     7 OT DIIS     0.15E+00    1.5     0.00005444     -3800.0423708709 -1.78E-02
     8 OT DIIS     0.15E+00    1.4     0.00002836     -3800.0478412337 -5.47E-03
     9 OT DIIS     0.15E+00    1.4     0.00001470     -3800.0493425088 -1.50E-03
    10 OT DIIS     0.15E+00    1.4     0.00000935     -3800.0496810832 -3.39E-04
    11 OT DIIS     0.15E+00    1.4     0.00000509     -3800.0498446743 -1.64E-04
    12 OT DIIS     0.15E+00    1.4     0.00000271     -3800.0498948184 -5.01E-05
    13 OT DIIS     0.15E+00    1.4     0.00000168     -3800.0499068965 -1.21E-05
    14 OT DIIS     0.15E+00    1.4     0.00000115     -3800.0499108057 -3.91E-06
    15 OT DIIS     0.15E+00    1.4     0.00000080     -3800.0499127016 -1.90E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000141       -0.0000000141
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000148
  Total charge density g-space grids:          -0.0000000148

  Overlap energy of the core charge distribution:               0.00001453763891
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.22202286049742
  Hartree energy:                                            4105.98968788648926
  Exchange-correlation energy:                               -928.78755360427465

  Total energy:                                             -3800.04991270162645

  outer SCF iter =    1 RMS gradient =   0.80E-06 energy =      -3800.0499127016
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.049912701626454

 MD| ***************************************************************************
 MD| Step number                                                           22340
 MD| Time [fs]                                                      11170.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.653150            21.661765
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004991270E+04  -0.379999684229E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240216     -3794.6894739858 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139673     -3797.7729935371 -3.08E+00
     3 OT DIIS     0.15E+00    1.4     0.00054915     -3799.4816103594 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00030866     -3799.8302096302 -3.49E-01
     5 OT DIIS     0.15E+00    1.4     0.00018054     -3799.9748477749 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009506     -3800.0355220962 -6.07E-02
     7 OT DIIS     0.15E+00    1.4     0.00005246     -3800.0516516723 -1.61E-02
     8 OT DIIS     0.15E+00    1.4     0.00002752     -3800.0567203960 -5.07E-03
     9 OT DIIS     0.15E+00    1.4     0.00001432     -3800.0581437013 -1.42E-03
    10 OT DIIS     0.15E+00    1.4     0.00000917     -3800.0584664069 -3.23E-04
    11 OT DIIS     0.15E+00    1.4     0.00000498     -3800.0586268704 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000299     -3800.0586715560 -4.47E-05
    13 OT DIIS     0.15E+00    1.4     0.00000192     -3800.0586863537 -1.48E-05
    14 OT DIIS     0.15E+00    1.4     0.00000132     -3800.0586918846 -5.53E-06
    15 OT DIIS     0.15E+00    1.4     0.00000099     -3800.0586942984 -2.41E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001001       -0.0000001001
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001007
  Total charge density g-space grids:          -0.0000001007

  Overlap energy of the core charge distribution:               0.00001105900968
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.17232435392452
  Hartree energy:                                            4107.44239769511478
  Exchange-correlation energy:                               -928.19934302445074

  Total energy:                                             -3800.05869429837958

  outer SCF iter =    1 RMS gradient =   0.99E-06 energy =      -3800.0586942984
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.058694298379578

 MD| ***************************************************************************
 MD| Step number                                                           22348
 MD| Time [fs]                                                      11174.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.574802            21.663023
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005869430E+04  -0.379999688295E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00233960     -3794.9735447089 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00135955     -3797.8961731471 -2.92E+00
     3 OT DIIS     0.15E+00    1.4     0.00053942     -3799.5144456890 -1.62E+00
     4 OT DIIS     0.15E+00    1.4     0.00030350     -3799.8508292068 -3.36E-01
     5 OT DIIS     0.15E+00    1.4     0.00017469     -3799.9928055419 -1.42E-01
     6 OT DIIS     0.15E+00    1.4     0.00009085     -3800.0497997892 -5.70E-02
     7 OT DIIS     0.15E+00    1.4     0.00005016     -3800.0644336301 -1.46E-02
     8 OT DIIS     0.15E+00    1.4     0.00002619     -3800.0690285418 -4.59E-03
     9 OT DIIS     0.15E+00    1.4     0.00001367     -3800.0703008352 -1.27E-03
    10 OT DIIS     0.15E+00    1.4     0.00000839     -3800.0706063019 -3.05E-04
    11 OT DIIS     0.15E+00    1.4     0.00000451     -3800.0707385263 -1.32E-04
    12 OT DIIS     0.15E+00    1.4     0.00000302     -3800.0707698781 -3.14E-05
    13 OT DIIS     0.15E+00    1.4     0.00000158     -3800.0707876740 -1.78E-05
    14 OT DIIS     0.15E+00    1.4     0.00000105     -3800.0707915089 -3.83E-06
    15 OT DIIS     0.15E+00    1.4     0.00000077     -3800.0707930623 -1.55E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000208       -0.0000000208
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000214
  Total charge density g-space grids:          -0.0000000214

  Overlap energy of the core charge distribution:               0.00001225891451
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2856.21503165353897
  Hartree energy:                                            4105.25042025235325
  Exchange-correlation energy:                               -929.06217284511786

  Total energy:                                             -3800.07079306228843

  outer SCF iter =    1 RMS gradient =   0.77E-06 energy =      -3800.0707930623
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.070793062288431

 MD| ***************************************************************************
 MD| Step number                                                           22356
 MD| Time [fs]                                                      11178.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.519417            21.666199
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380007079306E+04  -0.379999693129E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00242917     -3794.6346299507 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00140047     -3797.7765870057 -3.14E+00
     3 OT DIIS     0.15E+00    1.4     0.00055599     -3799.4761060298 -1.70E+00
     4 OT DIIS     0.15E+00    1.4     0.00031165     -3799.8312169946 -3.55E-01
     5 OT DIIS     0.15E+00    1.4     0.00018454     -3799.9758565658 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009670     -3800.0389185149 -6.31E-02
     7 OT DIIS     0.15E+00    1.4     0.00005343     -3800.0555062743 -1.66E-02
     8 OT DIIS     0.15E+00    1.4     0.00002808     -3800.0607332101 -5.23E-03
     9 OT DIIS     0.15E+00    1.4     0.00001451     -3800.0621972186 -1.46E-03
    10 OT DIIS     0.15E+00    1.4     0.00000902     -3800.0625322429 -3.35E-04
    11 OT DIIS     0.15E+00    1.4     0.00000498     -3800.0626808342 -1.49E-04
    12 OT DIIS     0.15E+00    1.4     0.00000268     -3800.0627284521 -4.76E-05
    13 OT DIIS     0.15E+00    1.4     0.00000167     -3800.0627402255 -1.18E-05
    14 OT DIIS     0.15E+00    1.4     0.00000111     -3800.0627441975 -3.97E-06
    15 OT DIIS     0.15E+00    1.4     0.00000074     -3800.0627460201 -1.82E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000093       -0.0000000093
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000100
  Total charge density g-space grids:          -0.0000000100

  Overlap energy of the core charge distribution:               0.00001473911877
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.28961085009450
  Hartree energy:                                            4107.36099295592612
  Exchange-correlation energy:                               -928.23928018328979

  Total energy:                                             -3800.06274602012900

  outer SCF iter =    1 RMS gradient =   0.74E-06 energy =      -3800.0627460201
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.062746020128998

 MD| ***************************************************************************
 MD| Step number                                                           22364
 MD| Time [fs]                                                      11182.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.346871            21.667292
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380006274602E+04  -0.379999697411E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00247419     -3794.3756589309 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143723     -3797.6442755792 -3.27E+00
     3 OT DIIS     0.15E+00    1.4     0.00056844     -3799.4506918620 -1.81E+00
     4 OT DIIS     0.15E+00    1.4     0.00031861     -3799.8224401295 -3.72E-01
     5 OT DIIS     0.15E+00    1.4     0.00018777     -3799.9744737287 -1.52E-01
     6 OT DIIS     0.15E+00    1.4     0.00009928     -3800.0397749058 -6.53E-02
     7 OT DIIS     0.15E+00    1.4     0.00005451     -3800.0575515010 -1.78E-02
     8 OT DIIS     0.15E+00    1.4     0.00002831     -3800.0630494473 -5.50E-03
     9 OT DIIS     0.15E+00    1.4     0.00001485     -3800.0645437194 -1.49E-03
    10 OT DIIS     0.15E+00    1.4     0.00000937     -3800.0648972820 -3.54E-04
    11 OT DIIS     0.15E+00    1.4     0.00000505     -3800.0650654678 -1.68E-04
    12 OT DIIS     0.15E+00    1.4     0.00000330     -3800.0651070604 -4.16E-05
    13 OT DIIS     0.15E+00    1.4     0.00000194     -3800.0651269441 -1.99E-05
    14 OT DIIS     0.15E+00    1.4     0.00000132     -3800.0651327510 -5.81E-06
    15 OT DIIS     0.15E+00    1.4     0.00000100     -3800.0651351303 -2.38E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000948       -0.0000000948
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000954
  Total charge density g-space grids:          -0.0000000954

  Overlap energy of the core charge distribution:               0.00001359563339
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.24174292773750
  Hartree energy:                                            4106.66983419578810
  Exchange-correlation energy:                               -928.50264146745792

  Total energy:                                             -3800.06513513027812

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0651351303

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000069     -3800.0651370409 -1.91E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000948       -0.0000000948
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000954
  Total charge density g-space grids:          -0.0000000954

  Overlap energy of the core charge distribution:               0.00001359563339
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.24311096890597
  Hartree energy:                                            4106.66872012006479
  Exchange-correlation energy:                               -928.50289734348598

  Total energy:                                             -3800.06513704086092

  outer SCF iter =    2 RMS gradient =   0.69E-06 energy =      -3800.0651370409
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.065137040860918

 MD| ***************************************************************************
 MD| Step number                                                           22372
 MD| Time [fs]                                                      11186.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     28.097233            21.671454
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380006513704E+04  -0.379999701823E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245945     -3794.4601176030 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00142217     -3797.6845138228 -3.22E+00
     3 OT DIIS     0.15E+00    1.4     0.00056180     -3799.4430711931 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031655     -3799.8047178238 -3.62E-01
     5 OT DIIS     0.15E+00    1.4     0.00018635     -3799.9550230809 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009707     -3800.0196440705 -6.46E-02
     7 OT DIIS     0.15E+00    1.4     0.00005369     -3800.0363377177 -1.67E-02
     8 OT DIIS     0.15E+00    1.4     0.00002827     -3800.0415985406 -5.26E-03
     9 OT DIIS     0.15E+00    1.4     0.00001474     -3800.0430891388 -1.49E-03
    10 OT DIIS     0.15E+00    1.4     0.00000924     -3800.0434363230 -3.47E-04
    11 OT DIIS     0.15E+00    1.4     0.00000499     -3800.0435969035 -1.61E-04
    12 OT DIIS     0.15E+00    1.4     0.00000298     -3800.0436410650 -4.42E-05
    13 OT DIIS     0.15E+00    1.4     0.00000191     -3800.0436551554 -1.41E-05
    14 OT DIIS     0.15E+00    1.4     0.00000126     -3800.0436606250 -5.47E-06
    15 OT DIIS     0.15E+00    1.4     0.00000091     -3800.0436627785 -2.15E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001558       -0.0000001558
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001565
  Total charge density g-space grids:          -0.0000001565

  Overlap energy of the core charge distribution:               0.00001390494743
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2856.42509475266752
  Hartree energy:                                            4105.10767929187023
  Exchange-correlation energy:                               -929.10236634600426

  Total energy:                                             -3800.04366277849704

  outer SCF iter =    1 RMS gradient =   0.91E-06 energy =      -3800.0436627785
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.043662778497037

 MD| ***************************************************************************
 MD| Step number                                                           22380
 MD| Time [fs]                                                      11190.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     47.312478            21.687965
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004366278E+04  -0.379999704827E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00243775     -3794.5314717363 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00141828     -3797.7083109127 -3.18E+00
     3 OT DIIS     0.15E+00    1.4     0.00055638     -3799.4701587732 -1.76E+00
     4 OT DIIS     0.15E+00    1.4     0.00031416     -3799.8271563608 -3.57E-01
     5 OT DIIS     0.15E+00    1.4     0.00018406     -3799.9771516448 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009686     -3800.0402220070 -6.31E-02
     7 OT DIIS     0.15E+00    1.4     0.00005373     -3800.0569056583 -1.67E-02
     8 OT DIIS     0.15E+00    1.4     0.00002826     -3800.0622083880 -5.30E-03
     9 OT DIIS     0.15E+00    1.4     0.00001458     -3800.0637063994 -1.50E-03
    10 OT DIIS     0.15E+00    1.4     0.00000921     -3800.0640416569 -3.35E-04
    11 OT DIIS     0.15E+00    1.4     0.00000501     -3800.0641992981 -1.58E-04
    12 OT DIIS     0.15E+00    1.4     0.00000272     -3800.0642470129 -4.77E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3800.0642586604 -1.16E-05
    14 OT DIIS     0.15E+00    1.4     0.00000116     -3800.0642630948 -4.43E-06
    15 OT DIIS     0.15E+00    1.4     0.00000082     -3800.0642649104 -1.82E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001372       -0.0000001372
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001378
  Total charge density g-space grids:          -0.0000001378

  Overlap energy of the core charge distribution:               0.00001100219209
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2852.65525917384821
  Hartree energy:                                            4107.78680382895527
  Exchange-correlation energy:                               -928.03225453344589

  Total energy:                                             -3800.06426491042839

  outer SCF iter =    1 RMS gradient =   0.82E-06 energy =      -3800.0642649104
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.064264910428392

 MD| ***************************************************************************
 MD| Step number                                                           22388
 MD| Time [fs]                                                      11194.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.097317            21.689508
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380006426491E+04  -0.379999709133E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00237387     -3794.7825679196 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138745     -3797.7988159631 -3.02E+00
     3 OT DIIS     0.15E+00    1.4     0.00054827     -3799.4972949208 -1.70E+00
     4 OT DIIS     0.15E+00    1.4     0.00030963     -3799.8469832571 -3.50E-01
     5 OT DIIS     0.15E+00    1.4     0.00017671     -3799.9973019736 -1.50E-01
     6 OT DIIS     0.15E+00    1.4     0.00009279     -3800.0559875001 -5.87E-02
     7 OT DIIS     0.15E+00    1.4     0.00005171     -3800.0713493042 -1.54E-02
     8 OT DIIS     0.15E+00    1.4     0.00002713     -3800.0763102610 -4.96E-03
     9 OT DIIS     0.15E+00    1.4     0.00001422     -3800.0776958690 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000828     -3800.0780543185 -3.58E-04
    11 OT DIIS     0.15E+00    1.4     0.00000484     -3800.0781760206 -1.22E-04
    12 OT DIIS     0.15E+00    1.4     0.00000312     -3800.0782160337 -4.00E-05
    13 OT DIIS     0.15E+00    1.4     0.00000169     -3800.0782356399 -1.96E-05
    14 OT DIIS     0.15E+00    1.4     0.00000116     -3800.0782404205 -4.78E-06
    15 OT DIIS     0.15E+00    1.4     0.00000086     -3800.0782426310 -2.21E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999920        0.0000000080
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000074
  Total charge density g-space grids:           0.0000000074

  Overlap energy of the core charge distribution:               0.00001263711578
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2856.45208410370287
  Hartree energy:                                            4105.04812638290241
  Exchange-correlation energy:                               -929.10438137274969

  Total energy:                                             -3800.07824263100656

  outer SCF iter =    1 RMS gradient =   0.86E-06 energy =      -3800.0782426310
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.078242631006560

 MD| ***************************************************************************
 MD| Step number                                                           22396
 MD| Time [fs]                                                      11198.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.376092            21.691858
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380007824263E+04  -0.379999714305E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00232750     -3795.0416143749 -3.80E+03
     2 OT DIIS     0.15E+00    1.4     0.00134522     -3797.9296795469 -2.89E+00
     3 OT DIIS     0.15E+00    1.4     0.00053083     -3799.5027379077 -1.57E+00
     4 OT DIIS     0.15E+00    1.4     0.00029789     -3799.8283473626 -3.26E-01
     5 OT DIIS     0.15E+00    1.4     0.00017299     -3799.9641813297 -1.36E-01
     6 OT DIIS     0.15E+00    1.4     0.00009108     -3800.0196809688 -5.55E-02
     7 OT DIIS     0.15E+00    1.4     0.00005070     -3800.0343060190 -1.46E-02
     8 OT DIIS     0.15E+00    1.4     0.00002673     -3800.0390165646 -4.71E-03
     9 OT DIIS     0.15E+00    1.4     0.00001383     -3800.0403575796 -1.34E-03
    10 OT DIIS     0.15E+00    1.4     0.00000887     -3800.0406573163 -3.00E-04
    11 OT DIIS     0.15E+00    1.4     0.00000504     -3800.0408039417 -1.47E-04
    12 OT DIIS     0.15E+00    1.4     0.00000274     -3800.0408563307 -5.24E-05
    13 OT DIIS     0.15E+00    1.4     0.00000179     -3800.0408700500 -1.37E-05
    14 OT DIIS     0.15E+00    1.4     0.00000135     -3800.0408750905 -5.04E-06
    15 OT DIIS     0.15E+00    1.4     0.00000097     -3800.0408786215 -3.53E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000508       -0.0000000508
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000514
  Total charge density g-space grids:          -0.0000000514

  Overlap energy of the core charge distribution:               0.00001475889430
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.55345387245234
  Hartree energy:                                            4106.46134336411706
  Exchange-correlation energy:                               -928.58160623498634

  Total energy:                                             -3800.04087862150072

  outer SCF iter =    1 RMS gradient =   0.97E-06 energy =      -3800.0408786215
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.040878621500724

 MD| ***************************************************************************
 MD| Step number                                                           22404
 MD| Time [fs]                                                      11202.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.536491            21.693028
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004087862E+04  -0.379999717078E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236117     -3794.8564097419 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137371     -3797.8359856461 -2.98E+00
     3 OT DIIS     0.15E+00    1.4     0.00053810     -3799.4898728961 -1.65E+00
     4 OT DIIS     0.15E+00    1.4     0.00030273     -3799.8234027607 -3.34E-01
     5 OT DIIS     0.15E+00    1.4     0.00017584     -3799.9635208639 -1.40E-01
     6 OT DIIS     0.15E+00    1.4     0.00009196     -3800.0214026706 -5.79E-02
     7 OT DIIS     0.15E+00    1.4     0.00005066     -3800.0365228276 -1.51E-02
     8 OT DIIS     0.15E+00    1.4     0.00002654     -3800.0412443119 -4.72E-03
     9 OT DIIS     0.15E+00    1.4     0.00001381     -3800.0425641379 -1.32E-03
    10 OT DIIS     0.15E+00    1.5     0.00000871     -3800.0428682004 -3.04E-04
    11 OT DIIS     0.15E+00    1.4     0.00000459     -3800.0430133489 -1.45E-04
    12 OT DIIS     0.15E+00    1.4     0.00000300     -3800.0430465183 -3.32E-05
    13 OT DIIS     0.15E+00    1.4     0.00000165     -3800.0430628800 -1.64E-05
    14 OT DIIS     0.15E+00    1.4     0.00000110     -3800.0430667078 -3.83E-06
    15 OT DIIS     0.15E+00    1.4     0.00000080     -3800.0430682246 -1.52E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000900       -0.0000000900
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000906
  Total charge density g-space grids:          -0.0000000906

  Overlap energy of the core charge distribution:               0.00001171971095
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.10399187228404
  Hartree energy:                                            4106.77835417315600
  Exchange-correlation energy:                               -928.45134160776854

  Total energy:                                             -3800.04306822459648

  outer SCF iter =    1 RMS gradient =   0.80E-06 energy =      -3800.0430682246
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.043068224596482

 MD| ***************************************************************************
 MD| Step number                                                           22412
 MD| Time [fs]                                                      11206.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     44.466469            21.707396
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004306822E+04  -0.379999719974E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00245777     -3794.3803613583 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143134     -3797.6096281044 -3.23E+00
     3 OT DIIS     0.15E+00    1.4     0.00056277     -3799.4070498104 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00031908     -3799.7713229435 -3.64E-01
     5 OT DIIS     0.15E+00    1.4     0.00018506     -3799.9276669135 -1.56E-01
     6 OT DIIS     0.15E+00    1.4     0.00009631     -3799.9919985200 -6.43E-02
     7 OT DIIS     0.15E+00    1.4     0.00005356     -3800.0084433043 -1.64E-02
     8 OT DIIS     0.15E+00    1.4     0.00002817     -3800.0137098100 -5.27E-03
     9 OT DIIS     0.15E+00    1.4     0.00001463     -3800.0151999338 -1.49E-03
    10 OT DIIS     0.15E+00    1.4     0.00000926     -3800.0155412210 -3.41E-04
    11 OT DIIS     0.15E+00    1.4     0.00000496     -3800.0157057628 -1.65E-04
    12 OT DIIS     0.15E+00    1.4     0.00000334     -3800.0157445331 -3.88E-05
    13 OT DIIS     0.15E+00    1.4     0.00000195     -3800.0157654317 -2.09E-05
    14 OT DIIS     0.15E+00    1.4     0.00000136     -3800.0157713945 -5.96E-06
    15 OT DIIS     0.15E+00    1.4     0.00000104     -3800.0157740898 -2.70E-06

  Leaving inner SCF loop after reaching    15 steps.


  Electronic density on regular grids:      -1780.0000000041       -0.0000000041
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000047
  Total charge density g-space grids:          -0.0000000047

  Overlap energy of the core charge distribution:               0.00001225263273
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2856.75990546767298
  Hartree energy:                                            4104.88273492422923
  Exchange-correlation energy:                               -929.18434235232326

  Total energy:                                             -3800.01577408976664

  outer SCF iter =    1 RMS gradient =   0.10E-05 energy =      -3800.0157740898

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.2     0.00000074     -3800.0157761702 -2.08E-06

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:      -1780.0000000041       -0.0000000041
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000047
  Total charge density g-space grids:          -0.0000000047

  Overlap energy of the core charge distribution:               0.00001225263273
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2856.75985403691584
  Hartree energy:                                            4104.88278299666399
  Exchange-correlation energy:                               -929.18434107439657

  Total energy:                                             -3800.01577617016210

  outer SCF iter =    2 RMS gradient =   0.74E-06 energy =      -3800.0157761702
  outer SCF loop converged in   2 iterations or   16 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.015776170162098

 MD| ***************************************************************************
 MD| Step number                                                           22420
 MD| Time [fs]                                                      11210.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.143837            21.709553
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380001577617E+04  -0.379999721140E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00246117     -3794.3849710574 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143474     -3797.6257716627 -3.24E+00
     3 OT DIIS     0.15E+00    1.4     0.00056297     -3799.4323828792 -1.81E+00
     4 OT DIIS     0.15E+00    1.4     0.00031936     -3799.7976064073 -3.65E-01
     5 OT DIIS     0.15E+00    1.4     0.00018653     -3799.9530315492 -1.55E-01
     6 OT DIIS     0.15E+00    1.4     0.00009840     -3800.0174615343 -6.44E-02
     7 OT DIIS     0.15E+00    1.4     0.00005457     -3800.0346115820 -1.72E-02
     8 OT DIIS     0.15E+00    1.4     0.00002856     -3800.0400655981 -5.45E-03
     9 OT DIIS     0.15E+00    1.4     0.00001467     -3800.0415911088 -1.53E-03
    10 OT DIIS     0.15E+00    1.4     0.00000928     -3800.0419274004 -3.36E-04
    11 OT DIIS     0.15E+00    1.4     0.00000501     -3800.0420875748 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000267     -3800.0421355101 -4.79E-05
    13 OT DIIS     0.15E+00    1.4     0.00000172     -3800.0421465177 -1.10E-05
    14 OT DIIS     0.15E+00    1.4     0.00000112     -3800.0421508101 -4.29E-06
    15 OT DIIS     0.15E+00    1.4     0.00000079     -3800.0421524117 -1.60E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999168        0.0000000832
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000826
  Total charge density g-space grids:           0.0000000826

  Overlap energy of the core charge distribution:               0.00001213236143
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.57354256446433
  Hartree energy:                                            4107.13414079343966
  Exchange-correlation energy:                               -928.27576351999403

  Total energy:                                             -3800.04215241170732

  outer SCF iter =    1 RMS gradient =   0.79E-06 energy =      -3800.0421524117
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.042152411707320

 MD| ***************************************************************************
 MD| Step number                                                           22428
 MD| Time [fs]                                                      11214.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.544676            21.711948
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004215241E+04  -0.379999723947E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00238693     -3794.7676869331 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00138925     -3797.8119405462 -3.04E+00
     3 OT DIIS     0.15E+00    1.4     0.00054704     -3799.5047145566 -1.69E+00
     4 OT DIIS     0.15E+00    1.4     0.00030926     -3799.8482235159 -3.44E-01
     5 OT DIIS     0.15E+00    1.4     0.00017905     -3799.9942686337 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009258     -3800.0544535572 -6.02E-02
     7 OT DIIS     0.15E+00    1.4     0.00005146     -3800.0696084382 -1.52E-02
     8 OT DIIS     0.15E+00    1.4     0.00002725     -3800.0744572776 -4.85E-03
     9 OT DIIS     0.15E+00    1.4     0.00001426     -3800.0758473912 -1.39E-03
    10 OT DIIS     0.15E+00    1.4     0.00000842     -3800.0761988414 -3.51E-04
    11 OT DIIS     0.15E+00    1.4     0.00000465     -3800.0763291292 -1.30E-04
    12 OT DIIS     0.15E+00    1.4     0.00000308     -3800.0763632366 -3.41E-05
    13 OT DIIS     0.15E+00    1.4     0.00000160     -3800.0763819414 -1.87E-05
    14 OT DIIS     0.15E+00    1.4     0.00000109     -3800.0763859813 -4.04E-06
    15 OT DIIS     0.15E+00    1.4     0.00000078     -3800.0763878096 -1.83E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999376        0.0000000624
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000618
  Total charge density g-space grids:           0.0000000618

  Overlap energy of the core charge distribution:               0.00001104538728
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.77257991149600
  Hartree energy:                                            4105.52282783295595
  Exchange-correlation energy:                               -928.89772221743533

  Total energy:                                             -3800.07638780957404

  outer SCF iter =    1 RMS gradient =   0.78E-06 energy =      -3800.0763878096
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.076387809574044

 MD| ***************************************************************************
 MD| Step number                                                           22436
 MD| Time [fs]                                                      11218.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.760440            21.713221
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380007638781E+04  -0.379999728866E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00234953     -3794.9587244397 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00136390     -3797.9062905992 -2.95E+00
     3 OT DIIS     0.15E+00    1.4     0.00053835     -3799.5319359151 -1.63E+00
     4 OT DIIS     0.15E+00    1.4     0.00030107     -3799.8668413144 -3.35E-01
     5 OT DIIS     0.15E+00    1.4     0.00017314     -3800.0056706423 -1.39E-01
     6 OT DIIS     0.15E+00    1.4     0.00009080     -3800.0607765251 -5.51E-02
     7 OT DIIS     0.15E+00    1.4     0.00005089     -3800.0751267263 -1.44E-02
     8 OT DIIS     0.15E+00    1.4     0.00002705     -3800.0798075860 -4.68E-03
     9 OT DIIS     0.15E+00    1.4     0.00001410     -3800.0811691477 -1.36E-03
    10 OT DIIS     0.15E+00    1.4     0.00000881     -3800.0814876380 -3.18E-04
    11 OT DIIS     0.15E+00    1.4     0.00000484     -3800.0816316482 -1.44E-04
    12 OT DIIS     0.15E+00    1.4     0.00000259     -3800.0816772270 -4.56E-05
    13 OT DIIS     0.15E+00    1.4     0.00000175     -3800.0816873910 -1.02E-05
    14 OT DIIS     0.15E+00    1.4     0.00000115     -3800.0816921361 -4.75E-06
    15 OT DIIS     0.15E+00    1.4     0.00000080     -3800.0816941549 -2.02E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999272        0.0000000728
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000722
  Total charge density g-space grids:           0.0000000722

  Overlap energy of the core charge distribution:               0.00001194365682
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.65713588277413
  Hartree energy:                                            4106.34440336830812
  Exchange-correlation energy:                               -928.60916096768983

  Total energy:                                             -3800.08169415492830

  outer SCF iter =    1 RMS gradient =   0.80E-06 energy =      -3800.0816941549
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.081694154928300

 MD| ***************************************************************************
 MD| Step number                                                           22444
 MD| Time [fs]                                                      11222.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.608518            21.716249
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380008169415E+04  -0.379999734086E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236749     -3794.8551451997 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137966     -3797.8524060417 -3.00E+00
     3 OT DIIS     0.15E+00    1.4     0.00054431     -3799.5239588798 -1.67E+00
     4 OT DIIS     0.15E+00    1.4     0.00030624     -3799.8660724720 -3.42E-01
     5 OT DIIS     0.15E+00    1.4     0.00018003     -3800.0076716191 -1.42E-01
     6 OT DIIS     0.15E+00    1.4     0.00009331     -3800.0685868422 -6.09E-02
     7 OT DIIS     0.15E+00    1.4     0.00005132     -3800.0841073563 -1.55E-02
     8 OT DIIS     0.15E+00    1.4     0.00002708     -3800.0889156225 -4.81E-03
     9 OT DIIS     0.15E+00    1.4     0.00001424     -3800.0902779215 -1.36E-03
    10 OT DIIS     0.15E+00    1.4     0.00000891     -3800.0906049120 -3.27E-04
    11 OT DIIS     0.15E+00    1.4     0.00000474     -3800.0907563280 -1.51E-04
    12 OT DIIS     0.15E+00    1.4     0.00000301     -3800.0907933946 -3.71E-05
    13 OT DIIS     0.15E+00    1.4     0.00000183     -3800.0908086684 -1.53E-05
    14 OT DIIS     0.15E+00    1.4     0.00000125     -3800.0908134757 -4.81E-06
    15 OT DIIS     0.15E+00    1.4     0.00000091     -3800.0908156187 -2.14E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000605       -0.0000000605
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000611
  Total charge density g-space grids:          -0.0000000611

  Overlap energy of the core charge distribution:               0.00001100102968
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.63226678191359
  Hartree energy:                                            4107.07874120450288
  Exchange-correlation energy:                               -928.32775022417331

  Total energy:                                             -3800.09081561870607

  outer SCF iter =    1 RMS gradient =   0.91E-06 energy =      -3800.0908156187
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.090815618706074

 MD| ***************************************************************************
 MD| Step number                                                           22452
 MD| Time [fs]                                                      11226.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.262668            21.717200
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380009081562E+04  -0.379999739838E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236446     -3794.8107167546 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137857     -3797.8004743237 -2.99E+00
     3 OT DIIS     0.15E+00    1.4     0.00054585     -3799.4711066881 -1.67E+00
     4 OT DIIS     0.15E+00    1.4     0.00030743     -3799.8166075432 -3.46E-01
     5 OT DIIS     0.15E+00    1.4     0.00017765     -3799.9622040101 -1.46E-01
     6 OT DIIS     0.15E+00    1.4     0.00009279     -3800.0212765288 -5.91E-02
     7 OT DIIS     0.15E+00    1.4     0.00005170     -3800.0365134429 -1.52E-02
     8 OT DIIS     0.15E+00    1.4     0.00002720     -3800.0414206549 -4.91E-03
     9 OT DIIS     0.15E+00    1.4     0.00001419     -3800.0428028170 -1.38E-03
    10 OT DIIS     0.15E+00    1.4     0.00000888     -3800.0431252868 -3.22E-04
    11 OT DIIS     0.15E+00    1.4     0.00000463     -3800.0432755607 -1.50E-04
    12 OT DIIS     0.15E+00    1.4     0.00000296     -3800.0433097367 -3.42E-05
    13 OT DIIS     0.15E+00    1.4     0.00000174     -3800.0433242841 -1.45E-05
    14 OT DIIS     0.15E+00    1.4     0.00000113     -3800.0433285729 -4.29E-06
    15 OT DIIS     0.15E+00    1.4     0.00000081     -3800.0433301495 -1.58E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001108       -0.0000001108
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001114
  Total charge density g-space grids:          -0.0000001114

  Overlap energy of the core charge distribution:               0.00001279687301
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2856.40218210111288
  Hartree energy:                                            4105.11724925479575
  Exchange-correlation energy:                               -929.08868992027033

  Total energy:                                             -3800.04333014946769

  outer SCF iter =    1 RMS gradient =   0.81E-06 energy =      -3800.0433301495
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.043330149467693

 MD| ***************************************************************************
 MD| Step number                                                           22460
 MD| Time [fs]                                                      11230.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     44.001389            21.730847
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380004333015E+04  -0.379999742651E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00235801     -3794.8768405228 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00136884     -3797.8464143725 -2.97E+00
     3 OT DIIS     0.15E+00    1.4     0.00053828     -3799.4837174443 -1.64E+00
     4 OT DIIS     0.15E+00    1.4     0.00030324     -3799.8184486163 -3.35E-01
     5 OT DIIS     0.15E+00    1.4     0.00017623     -3799.9592703457 -1.41E-01
     6 OT DIIS     0.15E+00    1.4     0.00009279     -3800.0169717124 -5.77E-02
     7 OT DIIS     0.15E+00    1.4     0.00005176     -3800.0321655932 -1.52E-02
     8 OT DIIS     0.15E+00    1.4     0.00002729     -3800.0370766042 -4.91E-03
     9 OT DIIS     0.15E+00    1.4     0.00001408     -3800.0384756414 -1.40E-03
    10 OT DIIS     0.15E+00    1.4     0.00000895     -3800.0387866614 -3.11E-04
    11 OT DIIS     0.15E+00    1.4     0.00000489     -3800.0389360460 -1.49E-04
    12 OT DIIS     0.15E+00    1.4     0.00000265     -3800.0389826058 -4.66E-05
    13 OT DIIS     0.15E+00    1.4     0.00000176     -3800.0389936606 -1.11E-05
    14 OT DIIS     0.15E+00    1.4     0.00000123     -3800.0389983151 -4.65E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0390006063 -2.29E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000397       -0.0000000397
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000403
  Total charge density g-space grids:          -0.0000000403

  Overlap energy of the core charge distribution:               0.00001397772622
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.10464379766381
  Hartree energy:                                            4106.75407846141752
  Exchange-correlation energy:                               -928.42365246111603

  Total energy:                                             -3800.03900060628712

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0390006063
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.039000606287118

 MD| ***************************************************************************
 MD| Step number                                                           22468
 MD| Time [fs]                                                      11234.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.242161            21.731768
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380003900061E+04  -0.379999745185E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239446     -3794.7267197850 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139519     -3797.7923919845 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00054654     -3799.5020278096 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00030843     -3799.8460816122 -3.44E-01
     5 OT DIIS     0.15E+00    1.4     0.00017790     -3799.9927219903 -1.47E-01
     6 OT DIIS     0.15E+00    1.4     0.00009227     -3800.0522481479 -5.95E-02
     7 OT DIIS     0.15E+00    1.4     0.00005101     -3800.0673763004 -1.51E-02
     8 OT DIIS     0.15E+00    1.4     0.00002690     -3800.0721382920 -4.76E-03
     9 OT DIIS     0.15E+00    1.4     0.00001408     -3800.0734932174 -1.35E-03
    10 OT DIIS     0.15E+00    1.4     0.00000858     -3800.0738260802 -3.33E-04
    11 OT DIIS     0.15E+00    1.4     0.00000471     -3800.0739637060 -1.38E-04
    12 OT DIIS     0.15E+00    1.4     0.00000317     -3800.0739986824 -3.50E-05
    13 OT DIIS     0.15E+00    1.4     0.00000168     -3800.0740189218 -2.02E-05
    14 OT DIIS     0.15E+00    1.4     0.00000118     -3800.0740234062 -4.48E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0740256152 -2.21E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999679        0.0000000321
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000315
  Total charge density g-space grids:           0.0000000315

  Overlap energy of the core charge distribution:               0.00001202592660
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.47268758355722
  Hartree energy:                                            4105.73877045404515
  Exchange-correlation energy:                               -928.81141129672039

  Total energy:                                             -3800.07402561517029

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0740256152
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.074025615170285

 MD| ***************************************************************************
 MD| Step number                                                           22476
 MD| Time [fs]                                                      11238.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.750768            21.734205
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380007402562E+04  -0.379999749828E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00239934     -3794.7234054924 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139706     -3797.8011763451 -3.08E+00
     3 OT DIIS     0.15E+00    1.4     0.00055017     -3799.5127910742 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00030847     -3799.8624681291 -3.50E-01
     5 OT DIIS     0.15E+00    1.4     0.00017941     -3800.0070160563 -1.45E-01
     6 OT DIIS     0.15E+00    1.4     0.00009482     -3800.0662970051 -5.93E-02
     7 OT DIIS     0.15E+00    1.4     0.00005195     -3800.0823192198 -1.60E-02
     8 OT DIIS     0.15E+00    1.4     0.00002698     -3800.0872558976 -4.94E-03
     9 OT DIIS     0.15E+00    1.4     0.00001387     -3800.0886109390 -1.36E-03
    10 OT DIIS     0.15E+00    1.4     0.00000884     -3800.0889087027 -2.98E-04
    11 OT DIIS     0.15E+00    1.4     0.00000472     -3800.0890552611 -1.47E-04
    12 OT DIIS     0.15E+00    1.4     0.00000267     -3800.0890958996 -4.06E-05
    13 OT DIIS     0.15E+00    1.4     0.00000170     -3800.0891070807 -1.12E-05
    14 OT DIIS     0.15E+00    1.4     0.00000111     -3800.0891112794 -4.20E-06
    15 OT DIIS     0.15E+00    1.4     0.00000080     -3800.0891128073 -1.53E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999604        0.0000000396
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000390
  Total charge density g-space grids:           0.0000000390

  Overlap energy of the core charge distribution:               0.00001354856351
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.41899388012098
  Hartree energy:                                            4105.79248608840498
  Exchange-correlation energy:                               -928.82652194239813

  Total energy:                                             -3800.08911280728626

  outer SCF iter =    1 RMS gradient =   0.80E-06 energy =      -3800.0891128073
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.089112807286256

 MD| ***************************************************************************
 MD| Step number                                                           22484
 MD| Time [fs]                                                      11242.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     24.060203            21.735609
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380008911281E+04  -0.379999755357E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00237673     -3794.8646831935 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00137676     -3797.8782773500 -3.01E+00
     3 OT DIIS     0.15E+00    1.4     0.00054228     -3799.5303178142 -1.65E+00
     4 OT DIIS     0.15E+00    1.4     0.00030310     -3799.8687736014 -3.38E-01
     5 OT DIIS     0.15E+00    1.4     0.00017749     -3800.0072580330 -1.38E-01
     6 OT DIIS     0.15E+00    1.4     0.00009263     -3800.0658831737 -5.86E-02
     7 OT DIIS     0.15E+00    1.4     0.00005106     -3800.0811327935 -1.52E-02
     8 OT DIIS     0.15E+00    1.4     0.00002687     -3800.0858947036 -4.76E-03
     9 OT DIIS     0.15E+00    1.4     0.00001399     -3800.0872387688 -1.34E-03
    10 OT DIIS     0.15E+00    1.4     0.00000880     -3800.0875496903 -3.11E-04
    11 OT DIIS     0.15E+00    1.4     0.00000478     -3800.0876954042 -1.46E-04
    12 OT DIIS     0.15E+00    1.4     0.00000288     -3800.0877361063 -4.07E-05
    13 OT DIIS     0.15E+00    1.4     0.00000186     -3800.0877495035 -1.34E-05
    14 OT DIIS     0.15E+00    1.4     0.00000126     -3800.0877547524 -5.25E-06
    15 OT DIIS     0.15E+00    1.4     0.00000093     -3800.0877569943 -2.24E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000423       -0.0000000423
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000429
  Total charge density g-space grids:          -0.0000000429

  Overlap energy of the core charge distribution:               0.00001375637054
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.45970501587772
  Hartree energy:                                            4107.21164919816511
  Exchange-correlation energy:                               -928.28504058270664

  Total energy:                                             -3800.08775699427133

  outer SCF iter =    1 RMS gradient =   0.93E-06 energy =      -3800.0877569943
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.087756994271331

 MD| ***************************************************************************
 MD| Step number                                                           22492
 MD| Time [fs]                                                      11246.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.990147            21.738164
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380008775699E+04  -0.379999760775E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00241453     -3794.6620833229 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00139945     -3797.7710940560 -3.11E+00
     3 OT DIIS     0.15E+00    1.4     0.00055832     -3799.4810519017 -1.71E+00
     4 OT DIIS     0.15E+00    1.4     0.00031135     -3799.8418239927 -3.61E-01
     5 OT DIIS     0.15E+00    1.4     0.00018087     -3799.9894100059 -1.48E-01
     6 OT DIIS     0.15E+00    1.4     0.00009521     -3800.0502303938 -6.08E-02
     7 OT DIIS     0.15E+00    1.4     0.00005276     -3800.0664380166 -1.62E-02
     8 OT DIIS     0.15E+00    1.4     0.00002742     -3800.0715890564 -5.15E-03
     9 OT DIIS     0.15E+00    1.4     0.00001420     -3800.0729923185 -1.40E-03
    10 OT DIIS     0.15E+00    1.4     0.00000882     -3800.0733167612 -3.24E-04
    11 OT DIIS     0.15E+00    1.4     0.00000470     -3800.0734635685 -1.47E-04
    12 OT DIIS     0.15E+00    1.4     0.00000315     -3800.0734972323 -3.37E-05
    13 OT DIIS     0.15E+00    1.4     0.00000167     -3800.0735163528 -1.91E-05
    14 OT DIIS     0.15E+00    1.4     0.00000111     -3800.0735205685 -4.22E-06
    15 OT DIIS     0.15E+00    1.4     0.00000083     -3800.0735222517 -1.68E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000721       -0.0000000721
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000727
  Total charge density g-space grids:          -0.0000000727

  Overlap energy of the core charge distribution:               0.00001202055336
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2856.06903444821182
  Hartree energy:                                            4105.34522775406913
  Exchange-correlation energy:                               -929.01371209257240

  Total energy:                                             -3800.07352225171644

  outer SCF iter =    1 RMS gradient =   0.83E-06 energy =      -3800.0735222517
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.073522251716440

 MD| ***************************************************************************
 MD| Step number                                                           22500
 MD| Time [fs]                                                      11250.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.367452            21.739138
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380007352225E+04  -0.379999765312E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00240023     -3794.7577965752 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00138801     -3797.8291668775 -3.07E+00
     3 OT DIIS     0.15E+00    1.4     0.00055100     -3799.5055802443 -1.68E+00
     4 OT DIIS     0.15E+00    1.4     0.00030636     -3799.8575335939 -3.52E-01
     5 OT DIIS     0.15E+00    1.4     0.00017913     -3799.9993686990 -1.42E-01
     6 OT DIIS     0.15E+00    1.4     0.00009537     -3800.0583838852 -5.90E-02
     7 OT DIIS     0.15E+00    1.4     0.00005284     -3800.0745828216 -1.62E-02
     8 OT DIIS     0.15E+00    1.4     0.00002757     -3800.0797334635 -5.15E-03
     9 OT DIIS     0.15E+00    1.4     0.00001424     -3800.0811468940 -1.41E-03
    10 OT DIIS     0.15E+00    1.4     0.00000897     -3800.0814657220 -3.19E-04
    11 OT DIIS     0.15E+00    1.4     0.00000491     -3800.0816138826 -1.48E-04
    12 OT DIIS     0.15E+00    1.4     0.00000255     -3800.0816609556 -4.71E-05
    13 OT DIIS     0.15E+00    1.4     0.00000162     -3800.0816713621 -1.04E-05
    14 OT DIIS     0.15E+00    1.4     0.00000109     -3800.0816750690 -3.71E-06
    15 OT DIIS     0.15E+00    1.4     0.00000074     -3800.0816767737 -1.70E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001284       -0.0000001284
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001290
  Total charge density g-space grids:          -0.0000001290

  Overlap energy of the core charge distribution:               0.00001183253817
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.07655413322755
  Hartree energy:                                            4106.76338384838709
  Exchange-correlation energy:                               -928.44754220592085

  Total energy:                                             -3800.08167677374558

  outer SCF iter =    1 RMS gradient =   0.74E-06 energy =      -3800.0816767737
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.081676773745585

 MD| ***************************************************************************
 MD| Step number                                                           22508
 MD| Time [fs]                                                      11254.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     25.501030            21.741376
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380008167677E+04  -0.379999770311E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00230377     -3795.1349729735 -3.80E+03
     2 OT DIIS     0.15E+00    1.4     0.00133759     -3797.9683364822 -2.83E+00
     3 OT DIIS     0.15E+00    1.4     0.00052755     -3799.5337839435 -1.57E+00
     4 OT DIIS     0.15E+00    1.4     0.00029454     -3799.8556859155 -3.22E-01
     5 OT DIIS     0.15E+00    1.4     0.00017003     -3799.9885790341 -1.33E-01
     6 OT DIIS     0.15E+00    1.4     0.00008871     -3800.0425983777 -5.40E-02
     7 OT DIIS     0.15E+00    1.4     0.00004909     -3800.0565667650 -1.40E-02
     8 OT DIIS     0.15E+00    1.4     0.00002594     -3800.0609702255 -4.40E-03
     9 OT DIIS     0.15E+00    1.4     0.00001364     -3800.0622203965 -1.25E-03
    10 OT DIIS     0.15E+00    1.4     0.00000833     -3800.0625304615 -3.10E-04
    11 OT DIIS     0.15E+00    1.4     0.00000443     -3800.0626624265 -1.32E-04
    12 OT DIIS     0.15E+00    1.4     0.00000301     -3800.0626920760 -2.96E-05
    13 OT DIIS     0.15E+00    1.4     0.00000158     -3800.0627097601 -1.77E-05
    14 OT DIIS     0.15E+00    1.4     0.00000105     -3800.0627135666 -3.81E-06
    15 OT DIIS     0.15E+00    1.4     0.00000076     -3800.0627151667 -1.60E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000001134       -0.0000001134
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000001140
  Total charge density g-space grids:          -0.0000001140

  Overlap energy of the core charge distribution:               0.00001160334978
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.47282776401971
  Hartree energy:                                            4106.48476261829910
  Exchange-correlation energy:                               -928.54623277034761

  Total energy:                                             -3800.06271516665720

  outer SCF iter =    1 RMS gradient =   0.76E-06 energy =      -3800.0627151667
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.062715166657199

 MD| ***************************************************************************
 MD| Step number                                                           22516
 MD| Time [fs]                                                      11258.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.798966            21.742594
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380006271517E+04  -0.379999774160E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00234814     -3794.9382411380 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00136293     -3797.8817497491 -2.94E+00
     3 OT DIIS     0.15E+00    1.4     0.00054024     -3799.5058826489 -1.62E+00
     4 OT DIIS     0.15E+00    1.4     0.00030272     -3799.8442115336 -3.38E-01
     5 OT DIIS     0.15E+00    1.4     0.00017513     -3799.9844792223 -1.40E-01
     6 OT DIIS     0.15E+00    1.4     0.00009176     -3800.0414196048 -5.69E-02
     7 OT DIIS     0.15E+00    1.4     0.00005070     -3800.0562827646 -1.49E-02
     8 OT DIIS     0.15E+00    1.4     0.00002667     -3800.0609601756 -4.68E-03
     9 OT DIIS     0.15E+00    1.4     0.00001389     -3800.0622789948 -1.32E-03
    10 OT DIIS     0.15E+00    1.4     0.00000873     -3800.0625861038 -3.07E-04
    11 OT DIIS     0.15E+00    1.4     0.00000472     -3800.0627297433 -1.44E-04
    12 OT DIIS     0.15E+00    1.4     0.00000282     -3800.0627694515 -3.97E-05
    13 OT DIIS     0.15E+00    1.4     0.00000184     -3800.0627819741 -1.25E-05
    14 OT DIIS     0.15E+00    1.4     0.00000121     -3800.0627871334 -5.16E-06
    15 OT DIIS     0.15E+00    1.4     0.00000088     -3800.0627891876 -2.05E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999431        0.0000000569
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000563
  Total charge density g-space grids:           0.0000000563

  Overlap energy of the core charge distribution:               0.00001271745709
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.51147054913326
  Hartree energy:                                            4105.75517172170294
  Exchange-correlation energy:                               -928.85535979391977

  Total energy:                                             -3800.06278918760472

  outer SCF iter =    1 RMS gradient =   0.88E-06 energy =      -3800.0627891876
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.062789187604722

 MD| ***************************************************************************
 MD| Step number                                                           22524
 MD| Time [fs]                                                      11262.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.259182            21.745255
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380006278919E+04  -0.379999777993E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00247775     -3794.3803695729 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143711     -3797.6568557906 -3.28E+00
     3 OT DIIS     0.15E+00    1.4     0.00057057     -3799.4603476333 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00032074     -3799.8364310558 -3.76E-01
     5 OT DIIS     0.15E+00    1.4     0.00018965     -3799.9909415445 -1.55E-01
     6 OT DIIS     0.15E+00    1.4     0.00009897     -3800.0583606423 -6.74E-02
     7 OT DIIS     0.15E+00    1.4     0.00005445     -3800.0758942442 -1.75E-02
     8 OT DIIS     0.15E+00    1.4     0.00002851     -3800.0813520196 -5.46E-03
     9 OT DIIS     0.15E+00    1.4     0.00001471     -3800.0828678558 -1.52E-03
    10 OT DIIS     0.15E+00    1.4     0.00000925     -3800.0832089658 -3.41E-04
    11 OT DIIS     0.15E+00    1.4     0.00000496     -3800.0833686946 -1.60E-04
    12 OT DIIS     0.15E+00    1.4     0.00000296     -3800.0834115675 -4.29E-05
    13 OT DIIS     0.15E+00    1.4     0.00000181     -3800.0834257394 -1.42E-05
    14 OT DIIS     0.15E+00    1.4     0.00000121     -3800.0834302875 -4.55E-06
    15 OT DIIS     0.15E+00    1.4     0.00000085     -3800.0834321721 -1.88E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999998467        0.0000001533
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000001526
  Total charge density g-space grids:           0.0000001526

  Overlap energy of the core charge distribution:               0.00001188279792
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2853.30587557582112
  Hartree energy:                                            4107.33258072949684
  Exchange-correlation energy:                               -928.24781597823608

  Total energy:                                             -3800.08343217209858

  outer SCF iter =    1 RMS gradient =   0.85E-06 energy =      -3800.0834321721
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.083432172098583

 MD| ***************************************************************************
 MD| Step number                                                           22532
 MD| Time [fs]                                                      11266.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.549750            21.746314
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380008343217E+04  -0.379999783017E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00248080     -3794.3529460780 -3.79E+03
     2 OT DIIS     0.15E+00    1.4     0.00143531     -3797.6323597521 -3.28E+00
     3 OT DIIS     0.15E+00    1.4     0.00057377     -3799.4275527985 -1.80E+00
     4 OT DIIS     0.15E+00    1.4     0.00031940     -3799.8085822605 -3.81E-01
     5 OT DIIS     0.15E+00    1.4     0.00018574     -3799.9634912133 -1.55E-01
     6 OT DIIS     0.15E+00    1.4     0.00009837     -3800.0273528477 -6.39E-02
     7 OT DIIS     0.15E+00    1.4     0.00005448     -3800.0446802650 -1.73E-02
     8 OT DIIS     0.15E+00    1.4     0.00002838     -3800.0501610474 -5.48E-03
     9 OT DIIS     0.15E+00    1.4     0.00001479     -3800.0516579595 -1.50E-03
    10 OT DIIS     0.15E+00    1.4     0.00000914     -3800.0520125138 -3.55E-04
    11 OT DIIS     0.15E+00    1.4     0.00000484     -3800.0521713818 -1.59E-04
    12 OT DIIS     0.15E+00    1.4     0.00000324     -3800.0522072119 -3.58E-05
    13 OT DIIS     0.15E+00    1.4     0.00000178     -3800.0522266237 -1.94E-05
    14 OT DIIS     0.15E+00    1.4     0.00000116     -3800.0522313340 -4.71E-06
    15 OT DIIS     0.15E+00    1.4     0.00000084     -3800.0522331022 -1.77E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1779.9999999635        0.0000000365
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:        0.0000000359
  Total charge density g-space grids:           0.0000000359

  Overlap energy of the core charge distribution:               0.00001164283805
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2855.44042400053058
  Hartree energy:                                            4105.80473058578900
  Exchange-correlation energy:                               -928.82331494933464

  Total energy:                                             -3800.05223310215479

  outer SCF iter =    1 RMS gradient =   0.84E-06 energy =      -3800.0522331022
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.052233102154787

 MD| ***************************************************************************
 MD| Step number                                                           22540
 MD| Time [fs]                                                      11270.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     26.455081            21.749063
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005223310E+04  -0.379999786193E+04
 MD| ***************************************************************************

 Number of electrons:                                                       1780
 Number of occupied orbitals:                                                890
 Number of molecular orbitals:                                               890

 Number of orbital functions:                                               5133
 Number of independent orbital functions:                                   5133

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.3     0.00236874     -3794.9141538331 -3.79E+03
     2 OT DIIS     0.15E+00    1.3     0.00136278     -3797.8987693137 -2.98E+00
     3 OT DIIS     0.15E+00    1.4     0.00054081     -3799.5045521613 -1.61E+00
     4 OT DIIS     0.15E+00    1.4     0.00029869     -3799.8410232669 -3.36E-01
     5 OT DIIS     0.15E+00    1.4     0.00017528     -3799.9735639875 -1.33E-01
     6 OT DIIS     0.15E+00    1.4     0.00009191     -3800.0299625907 -5.64E-02
     7 OT DIIS     0.15E+00    1.4     0.00005053     -3800.0449452683 -1.50E-02
     8 OT DIIS     0.15E+00    1.4     0.00002647     -3800.0496221173 -4.68E-03
     9 OT DIIS     0.15E+00    1.4     0.00001362     -3800.0509297794 -1.31E-03
    10 OT DIIS     0.15E+00    1.4     0.00000861     -3800.0512200526 -2.90E-04
    11 OT DIIS     0.15E+00    1.4     0.00000474     -3800.0513572396 -1.37E-04
    12 OT DIIS     0.15E+00    1.4     0.00000263     -3800.0513999318 -4.27E-05
    13 OT DIIS     0.15E+00    1.4     0.00000167     -3800.0514112249 -1.13E-05
    14 OT DIIS     0.15E+00    1.4     0.00000113     -3800.0514153209 -4.10E-06
    15 OT DIIS     0.15E+00    1.4     0.00000080     -3800.0514170921 -1.77E-06

  *** SCF run converged in    15 steps ***


  Electronic density on regular grids:      -1780.0000000820       -0.0000000820
  Core density on regular grids:             1779.9999999994       -0.0000000006
  Total charge density on r-space grids:       -0.0000000826
  Total charge density g-space grids:          -0.0000000826

  Overlap energy of the core charge distribution:               0.00001437036640
  Self energy of the core charge distribution:              -9832.47408438197817
  Core Hamiltonian energy:                                   2854.84842422443762
  Hartree energy:                                            4106.22732044990516
  Exchange-correlation energy:                               -928.65309175487653

  Total energy:                                             -3800.05141709214649

  outer SCF iter =    1 RMS gradient =   0.80E-06 energy =      -3800.0514170921
  outer SCF loop converged in   1 iterations or   15 steps


 The electron density is written in cube file format to the file:

 ffresult.cube

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -3800.051417092146494

 MD| ***************************************************************************
 MD| Step number                                                           22548
 MD| Time [fs]                                                      11274.000000
 MD| Conserved quantity [hartree]                             0.000000000000E+00
 MD| ---------------------------------------------------------------------------
 MD|                                          Instantaneous             Averages
 MD| CPU time per MD step [s]                     23.678771            21.750184
 MD| Energy drift per atom [K]           0.000000000000E+00   0.000000000000E+00
 MD| Potential energy [hartree]         -0.380005141709E+04  -0.379999789304E+04
 MD| ********************************************