NPT simulation problem with BLYP

Andre 2052015... at stu.xmu.edu.cn
Sun Sep 18 16:09:42 CEST 2016


Dear cp2k user,

          I am attemping to run NPT ensemble to simulate 9-CH4 molecules 
with BLYP under the condition of 8atm and 500K, but I failed. I have 
already read some previous discussions on this forum, most of them are 
unrelated to my work and some experienced users advise to monitor the 
stress tensor along the NVT (yet, I don't konw how to do it ). I will very 
appreciate it if you can give me possible ways, thanks in advance. Below is 
my input file:
   
&FORCE_EVAL
  METHOD QS
  STRESS_TENSOR ANALYTICAL
  &DFT
  BASIS_SET_FILE_NAME /share/apps/CP2K/data/BASIS_MOLOPT
  POTENTIAL_FILE_NAME /share/apps/CP2K/data/POTENTIAL
  CHARGE 0
  MULTIPLICITY 1
  &SCF
  SCF_GUESS ATOMIC
  EPS_SCF 1.0E-6
  MAX_SCF 50
  &OUTER_SCF
  MAX_SCF 10
  &END OUTER_SCF
  &OT
  # My scheme
  PRECONDITIONER FULL_ALL
  MINIMIZER DIIS
  &END OT
  &PRINT
  &RESTART
  &EACH
  MD 20
  &END EACH
  &END RESTART
  &RESTART_HISTORY OFF
  &END RESTART_HISTORY
  &END PRINT
  &END SCF
  &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-11
    &END QS
  &MGRID
  COMMENSURATE
  CUTOFF 350
  &END MGRID
  &XC
  &XC_FUNCTIONAL BLYP
  &END XC_FUNCTIONAL
   &XC_GRID
       XC_DERIV SPLINE2
       XC_SMOOTH_RHO NN10
     &END XC_GRID
  &END XC
  &END DFT
  &SUBSYS
  &CELL
    ABC 42.472  42.472 42.472
    &END CELL
    &COORD
 C     23.213   2.485  28.226
 H     22.154   2.308  27.944
 H     23.264   3.313  28.963
 H     23.634   1.563  28.677
 H     23.797   2.757  27.323
 C     24.261  26.373  14.721
 H     24.718  27.114  15.409
 H     25.052  25.918  14.091
 H     23.757  25.582  15.313
 H     23.517  26.880  14.073
 C      2.114   8.706  29.027
 H      2.061   9.413  29.880
 H      3.022   8.918  28.426
 H      2.160   7.666  29.411
 H      1.213   8.825  28.391
 C     23.010  13.312   0.946
 H     23.509  13.888   0.139
 H     22.505  12.426   0.510
 H     23.767  12.980   1.685
 H     22.259  13.956   1.448
 C     21.366   1.604  31.128
 H     22.443   1.688  31.383
 H     21.231   0.825  30.350
 H     20.792   1.324  32.036
 H     21.001   2.578  30.744
 C      4.466   0.666  39.061
 H      4.402  -0.206  39.743
 H      4.457   0.314  38.009
 H      3.598   1.336  39.234
 H      5.406   1.221  39.256
 C     38.649  19.173  34.531
 H     37.957  18.359  34.831
 H     38.651  19.962  35.310
 H     39.673  18.763  34.417
 H     38.314  19.606  33.566
 C     22.852  30.055  14.682
 H     22.298  29.280  14.115
 H     23.816  29.637  15.036
 H     23.046  30.927  14.024
 H     22.246  30.377  15.555
 C     21.823  27.509  17.108
 H     21.052  28.051  17.694
 H     22.789  28.050  17.180
 H     21.943  26.483  17.512
 H     21.508  27.454  16.046
&end COORD
   &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH-q1
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-BLYP-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT ch4-blyp-8atm-9-5
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
  EXTENDED_FFT_LENGTHS
  &TIMINGS
     THRESHOLD 0.000001
  &END
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NPT_F
    STEPS 15
    TIMESTEP 0.5
    TEMPERATURE 500
&BAROSTAT
   PRESSURE 8.0
   TIMECON [wavenumber_t] 1000
   &THERMOSTAT
    TYPE CSVR
   &END THERMOSTAT
  &END BAROSTAT
  &THERMOSTAT
    TYPE NOSE
    REGION GLOBAL
   &NOSE
    LENGTH                 3
    YOSHIDA                3
    TIMECON                1000
    MTS                         2
   &END NOSE
  &END THERMOSTAT
  &END MD
&END MOTION

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160918/4e9fbe16/attachment.html>
-------------- next part --------------
 DBCSR| Multiplication driver                                                SMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use subcommunicators                                                   T
 DBCSR| Use MPI combined types                                                 F
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2016-09-18 21:47:26.518
 ***** ** ***  *** **   PROGRAM STARTED ON                     compute-1-4.local
 **    ****   ******    PROGRAM STARTED BY                                  dcui
 ***** **    ** ** **   PROGRAM PROCESS ID                                  8882
  **** **  *******  **  PROGRAM STARTED IN         /home/dcui/NPT/blyp/8atm/blyp

 CP2K| version string:                                        CP2K version 2.6.2
 CP2K| source code revision number:                                    svn:15893
 CP2K| is freely available from                             http://www.cp2k.org/
 CP2K| Program compiled at                          Wed Sep  7 08:41:03 CST 2016
 CP2K| Program compiled on                                      snode.xmu.edu.cn
 CP2K| Program compiled for                                   Linux-x86-64-intel
 CP2K| Input file name                                       ch4-blyp-8atm-9.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                  /share/apps/CP2K/data/BASIS_MOLOPT
 GLOBAL| Geminal file name                                         BASIS_GEMINAL
 GLOBAL| Potential file name                     /share/apps/CP2K/data/POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                          ch4-blyp-8atm-9-5
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                             MD
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  T
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                            16
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             49533856      49533856      49533856      49533856
 MEMORY| MemFree              48162296      48162296      48162296      48162296
 MEMORY| Buffers                  9440          9440          9440          9440
 MEMORY| Cached                 123116        123116        123116        123116
 MEMORY| Slab                    60648         60648         60648         60648
 MEMORY| SReclaimable            10540         10540         10540         10540
 MEMORY| MemLikelyFree        48305392      48305392      48305392      48305392


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                        76614.000
 CELL_TOP| Vector a [angstrom    42.472     0.000     0.000    |a| =      42.472
 CELL_TOP| Vector b [angstrom     0.000    42.472     0.000    |b| =      42.472
 CELL_TOP| Vector c [angstrom     0.000     0.000    42.472    |c| =      42.472
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                            76614.000
 CELL| Vector a [angstrom]:      42.472     0.000     0.000    |a| =      42.472
 CELL| Vector b [angstrom]:       0.000    42.472     0.000    |b| =      42.472
 CELL| Vector c [angstrom]:       0.000     0.000    42.472    |c| =      42.472
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                        76614.000
 CELL_REF| Vector a [angstrom    42.472     0.000     0.000    |a| =      42.472
 CELL_REF| Vector b [angstrom     0.000    42.472     0.000    |b| =      42.472
 CELL_REF| Vector c [angstrom     0.000     0.000    42.472    |c| =      42.472
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NN10
 DFT| XC derivatives                                                     SPLINE2
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| BECKE88:
 FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}
 FUNCTIONAL| LYP:
 FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi
 FUNCTIONAL| on}

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                175.0
 QS| Using commensurate multigrids
 QS| Multi grid cutoff [a.u.]: 1) grid level                               175.0
 QS|                           2) grid level                                43.8
 QS|                           3) grid level                                10.9
 QS|                           4) grid level                                 2.7
 QS| Grid level progression factor:                                          4.0
 QS| Relative density cutoff [a.u.]:                                        20.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                3.2E-06
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-13
 QS|                         eps_rho_gspace:                             1.0E-11
 QS|                         eps_rho_rspace:                             1.0E-11
 QS|                         eps_gvg_rspace:                             3.2E-06
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   3.2E-08


 ATOMIC KIND INFORMATION

  1. Atomic kind: C                                     Number of atoms:       9

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q4

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                5.605331       0.322515
                                                         2.113016       0.213043
                                                         0.769911      -0.209686
                                                         0.348157      -0.219794
                                                         0.128212      -0.022789

                          1       2    3s                5.605331       0.552234
                                                         2.113016       0.082072
                                                         0.769911       0.007843
                                                         0.348157       0.136893
                                                         0.128212       0.074283

                          1       3    3px               5.605331      -0.703879
                                                         2.113016      -0.642521
                                                         0.769911      -0.374851
                                                         0.348157      -0.139743
                                                         0.128212      -0.027849
                          1       3    3py               5.605331      -0.703879
                                                         2.113016      -0.642521
                                                         0.769911      -0.374851
                                                         0.348157      -0.139743
                                                         0.128212      -0.027849
                          1       3    3pz               5.605331      -0.703879
                                                         2.113016      -0.642521
                                                         0.769911      -0.374851
                                                         0.348157      -0.139743
                                                         0.128212      -0.027849

                          1       4    4px               5.605331      -0.480376
                                                         2.113016      -0.552894
                                                         0.769911      -0.316145
                                                         0.348157       0.210505
                                                         0.128212       0.076095
                          1       4    4py               5.605331      -0.480376
                                                         2.113016      -0.552894
                                                         0.769911      -0.316145
                                                         0.348157       0.210505
                                                         0.128212       0.076095
                          1       4    4pz               5.605331      -0.480376
                                                         2.113016      -0.552894
                                                         0.769911      -0.316145
                                                         0.348157       0.210505
                                                         0.128212       0.076095

                          1       5    4dx2              5.605331       0.640026
                                                         2.113016       0.274300
                                                         0.769911       0.446711
                                                         0.348157       0.028674
                                                         0.128212       0.029790
                          1       5    4dxy              5.605331       1.108557
                                                         2.113016       0.475102
                                                         0.769911       0.773726
                                                         0.348157       0.049666
                                                         0.128212       0.051599
                          1       5    4dxz              5.605331       1.108557
                                                         2.113016       0.475102
                                                         0.769911       0.773726
                                                         0.348157       0.049666
                                                         0.128212       0.051599
                          1       5    4dy2              5.605331       0.640026
                                                         2.113016       0.274300
                                                         0.769911       0.446711
                                                         0.348157       0.028674
                                                         0.128212       0.029790
                          1       5    4dyz              5.605331       1.108557
                                                         2.113016       0.475102
                                                         0.769911       0.773726
                                                         0.348157       0.049666
                                                         0.128212       0.051599
                          1       5    4dz2              5.605331       0.640026
                                                         2.113016       0.274300
                                                         0.769911       0.446711
                                                         0.348157       0.028674
                                                         0.128212       0.029790

     Potential information for                                       GTH-BLYP-q4

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               4.374886
       Electronic configuration (s p d ...):                               2   2

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.338066   -9.136269    1.429260

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.302322    9.665512
                   1    0.286379

  2. Atomic kind: H                                     Number of atoms:      36

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q1

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               3
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                    5
       Number of spherical basis functions:                                    5
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.068468      -0.133023
                                                         2.680223      -0.177618
                                                         0.791502      -0.258419
                                                         0.239116      -0.107525
                                                         0.082193      -0.014019

                          1       2    3s               10.068468       0.344673
                                                         2.680223       1.819821
                                                         0.791502      -0.999069
                                                         0.239116       0.017430
                                                         0.082193       0.082660

                          1       3    3px              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440
                          1       3    3py              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440
                          1       3    3pz              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440

     Potential information for                                       GTH-BLYP-q1

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:              12.500000
       Electronic configuration (s p d ...):                                   1

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.200000   -4.195961    0.730498


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                         45
                             - Shell sets:                                    45
                             - Shells:                                       153
                             - Primitive Cartesian functions:                225
                             - Cartesian basis functions:                    306
                             - Spherical basis functions:                    297

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


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 C    6   23.213000    2.485000   28.226000      4.00      12.0107
       2     2 H    1   22.154000    2.308000   27.944000      1.00       1.0079
       3     2 H    1   23.264000    3.313000   28.963000      1.00       1.0079
       4     2 H    1   23.634000    1.563000   28.677000      1.00       1.0079
       5     2 H    1   23.797000    2.757000   27.323000      1.00       1.0079
       6     1 C    6   24.261000   26.373000   14.721000      4.00      12.0107
       7     2 H    1   24.718000   27.114000   15.409000      1.00       1.0079
       8     2 H    1   25.052000   25.918000   14.091000      1.00       1.0079
       9     2 H    1   23.757000   25.582000   15.313000      1.00       1.0079
      10     2 H    1   23.517000   26.880000   14.073000      1.00       1.0079
      11     1 C    6    2.114000    8.706000   29.027000      4.00      12.0107
      12     2 H    1    2.061000    9.413000   29.880000      1.00       1.0079
      13     2 H    1    3.022000    8.918000   28.426000      1.00       1.0079
      14     2 H    1    2.160000    7.666000   29.411000      1.00       1.0079
      15     2 H    1    1.213000    8.825000   28.391000      1.00       1.0079
      16     1 C    6   23.010000   13.312000    0.946000      4.00      12.0107
      17     2 H    1   23.509000   13.888000    0.139000      1.00       1.0079
      18     2 H    1   22.505000   12.426000    0.510000      1.00       1.0079
      19     2 H    1   23.767000   12.980000    1.685000      1.00       1.0079
      20     2 H    1   22.259000   13.956000    1.448000      1.00       1.0079
      21     1 C    6   21.366000    1.604000   31.128000      4.00      12.0107
      22     2 H    1   22.443000    1.688000   31.383000      1.00       1.0079
      23     2 H    1   21.231000    0.825000   30.350000      1.00       1.0079
      24     2 H    1   20.792000    1.324000   32.036000      1.00       1.0079
      25     2 H    1   21.001000    2.578000   30.744000      1.00       1.0079
      26     1 C    6    4.466000    0.666000   39.061000      4.00      12.0107
      27     2 H    1    4.402000   -0.206000   39.743000      1.00       1.0079
      28     2 H    1    4.457000    0.314000   38.009000      1.00       1.0079
      29     2 H    1    3.598000    1.336000   39.234000      1.00       1.0079
      30     2 H    1    5.406000    1.221000   39.256000      1.00       1.0079
      31     1 C    6   38.649000   19.173000   34.531000      4.00      12.0107
      32     2 H    1   37.957000   18.359000   34.831000      1.00       1.0079
      33     2 H    1   38.651000   19.962000   35.310000      1.00       1.0079
      34     2 H    1   39.673000   18.763000   34.417000      1.00       1.0079
      35     2 H    1   38.314000   19.606000   33.566000      1.00       1.0079
      36     1 C    6   22.852000   30.055000   14.682000      4.00      12.0107
      37     2 H    1   22.298000   29.280000   14.115000      1.00       1.0079
      38     2 H    1   23.816000   29.637000   15.036000      1.00       1.0079
      39     2 H    1   23.046000   30.927000   14.024000      1.00       1.0079
      40     2 H    1   22.246000   30.377000   15.555000      1.00       1.0079
      41     1 C    6   21.823000   27.509000   17.108000      4.00      12.0107
      42     2 H    1   21.052000   28.051000   17.694000      1.00       1.0079
      43     2 H    1   22.789000   28.050000   17.180000      1.00       1.0079
      44     2 H    1   21.943000   26.483000   17.512000      1.00       1.0079
      45     2 H    1   21.508000   27.454000   16.046000      1.00       1.0079




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              50
                        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-05
                        max_scf                                               10
                        No outer loop optimization
                        step_size                                       5.00E-01

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    16 processors
 PW_GRID| Real space group dimensions                                    16    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    175.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -240     239                Points:         480
 PW_GRID|   Bounds   2           -240     239                Points:         480
 PW_GRID|   Bounds   3           -240     239                Points:         480
 PW_GRID| Volume element (a.u.^3)  0.4675E-02     Volume (a.u.^3)    517016.9053
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                          6912000.0     6912000     6912000
 PW_GRID|   G-Rays                               14400.0       14400       14400
 PW_GRID|   Real Space Points                  6912000.0     6912000     6912000

 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                    16 processors
 PW_GRID| Real space group dimensions                                    16    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     43.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.3740E-01     Volume (a.u.^3)    517016.9053
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           864000.0      864720      863520
 PW_GRID|   G-Rays                                3600.0        3603        3598
 PW_GRID|   Real Space Points                   864000.0      864000      864000

 PW_GRID| Information for grid number                                          3
 PW_GRID| Grid distributed over                                    16 processors
 PW_GRID| Real space group dimensions                                    16    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     10.9
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -60      59                Points:         120
 PW_GRID|   Bounds   2            -60      59                Points:         120
 PW_GRID|   Bounds   3            -60      59                Points:         120
 PW_GRID| Volume element (a.u.^3)  0.2992         Volume (a.u.^3)    517016.9053
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           108000.0      108240      107880
 PW_GRID|   G-Rays                                 900.0         902         899
 PW_GRID|   Real Space Points                   108000.0      115200      100800

 PW_GRID| Information for grid number                                          4
 PW_GRID| Grid distributed over                                    16 processors
 PW_GRID| Real space group dimensions                                    16    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      2.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)   2.394         Volume (a.u.^3)    517016.9053
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            13500.0       13560       13440
 PW_GRID|   G-Rays                                 225.0         226         224
 PW_GRID|   Real Space Points                    13500.0       14400       10800

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1           -240     239                Points:         480
 RS_GRID|   Bounds   2           -240     239                Points:         480
 RS_GRID|   Bounds   3           -240     239                Points:         480
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         24
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         24
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 168.0         168         168
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 168.0         168         168

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         24
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         24
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 108.0         108         108
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 108.0         108         108

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -60      59                Points:         120
 RS_GRID|   Bounds   2            -60      59                Points:         120
 RS_GRID|   Bounds   3            -60      59                Points:         120
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3            -30      29                Points:          60
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                       11                            -1
                        1                       12                            -1
                        2                       12                            -1
                        3                       10                            -1
                      Sum                       45                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                       11                            -1
                        1                       12                            -1
                        2                       12                            -1
                        3                       10                            -1
                      Sum                       45                            -1
 
 MD| Molecular Dynamics Protocol 
 MD| Ensemble Type                                                         NPT_F
 MD| Number of Time Steps                                                     15
 MD| Time Step [fs]                                                         0.50
 MD| Temperature [K]                                                      500.00
 MD| Temperature tolerance [K]                                              0.00
 MD| Pressure [Bar]                                                         8.00
 MD| Barostat time constant [  fs]                                         33.36
 MD| Print MD information every                                        1 step(s)
 MD| File type     Print frequency[steps]                             File names
 MD| Coordinates            1                        ch4-blyp-8atm-9-5-pos-1.xyz
 MD| Simulation Cel         1                           ch4-blyp-8atm-9-5-1.cell
 MD| Velocities             1                        ch4-blyp-8atm-9-5-vel-1.xyz
 MD| Energies               1                           ch4-blyp-8atm-9-5-1.ener
 MD| Dump                  20                        ch4-blyp-8atm-9-5-1.restart
 
 ROT| Rotational Analysis Info 
 ROT| Principal axes and moments of inertia in atomic units:
 ROT|                                1                 2                 3
 ROT| EIGENVALUES            0.127201010E+09   0.256328285E+09   0.295705973E+09
 ROT|      X                     0.428800955      -0.803228558      -0.413465384
 ROT|      Y                     0.654332873      -0.039417981       0.755178597
 ROT|      Z                    -0.622878987      -0.594365296       0.508676383
 ROT| Numer of Rotovibrational vectors:     6

 Calculation of degrees of freedom
                                                      Number of atoms:        45
                                 Number of Intramolecular constraints:         0
                                 Number of Intermolecular constraints:         0
                                  Invariants(translation + rotations):         3
                                                   Degrees of freedom:       132


 Restraints Information
                                  Number of Intramolecular restraints:         0
                                  Number of Intermolecular restraints:         0

 THERMOSTAT| Thermostat Info for PARTICLES
 THERMOSTAT| Type of thermostat                               Nose-Hoover-Chains
 THERMOSTAT| Nose-Hoover-Chain length                                          3
 THERMOSTAT| Nose-Hoover-Chain time constant [  fs]                      1000.00
 THERMOSTAT| Order of Yoshida integrator                                       3
 THERMOSTAT| Number of multiple time steps                                     2
 THERMOSTAT| Initial Potential Energy                                   0.000000
 THERMOSTAT| Initial Kinetic Energy                                     0.000792
 THERMOSTAT| End of Thermostat Info for PARTICLES


 THERMOSTAT| Thermostat Info for BAROSTAT
 THERMOSTAT| Type of thermostat            Canonical Sampling/Velocity Rescaling
 THERMOSTAT| CSVR time constant [  fs]                                   1000.00
 THERMOSTAT| Initial Kinetic Energy                                     0.000000
 THERMOSTAT| End of Thermostat Info for BAROSTAT

 ************************** Velocities initialization **************************
 Initial Temperature                                                    500.00 K
 COM velocity:            0.000000000000      0.000000000000      0.000000000000
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                248
              Total number of matrix elements:                             10832
              Average number of particle pairs:                               16
              Maximum number of particle pairs:                               28
              Average number of matrix element:                              677
              Maximum number of matrix elements:                            1153


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                    248
              Percentage non-zero blocks:                                  23.96
              Average number of blocks per CPU:                               16
              Maximum number of blocks per CPU:                               28
              Average number of matrix elements per CPU:                     687
              Maximum number of matrix elements per CPU:                    1163

 Number of electrons:                                                         72
 Number of occupied orbitals:                                                 36
 Number of molecular orbitals:                                                36

 Number of orbital functions:                                                297
 Number of independent orbital functions:                                    297

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: C

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       4.00
    Total number of electrons                                               6.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00
    P      2.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.458219                      -5.151349215699
                          2        0.159457                      -5.236782957864
                          3        0.132058E-02                  -5.248070424777
                          4        0.528259E-03                  -5.248071149347
                          5        0.637565E-04                  -5.248071283053
                          6        0.340817E-04                  -5.248071284465
                          7        0.379823E-07                  -5.248071285029

 Energy components [Hartree]           Total Energy ::           -5.248071285029
                                        Band Energy ::           -1.052950124882
                                     Kinetic Energy ::            3.532774194098
                                   Potential Energy ::           -8.780845479128
                                      Virial (-V/T) ::            2.485538275782
                                        Core Energy ::           -8.436642057913
                                          XC Energy ::           -1.452424383243
                                     Coulomb Energy ::            4.640995156127
                       Total Pseudopotential Energy ::          -11.999056582505
                       Local Pseudopotential Energy ::          -12.844495638067
                    Nonlocal Pseudopotential Energy ::            0.845439055562
                                        Confinement ::            0.296403304934

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.408066          -11.104051
 
                       1     1          2.000      -0.118409           -3.222064
 

 Guess for atomic kind: H

 Electronic structure
    Total number of core electrons                                          0.00
    Total number of valence electrons                                       1.00
    Total number of electrons                                               1.00
    Multiplicity                                                   not specified
    S      1.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.250128E-02                  -0.375348162830
                          2        0.568882E-04                  -0.375350001006
                          3        0.826851E-09                  -0.375350001957

 Energy components [Hartree]           Total Energy ::           -0.375350001957
                                        Band Energy ::           -0.076411041070
                                     Kinetic Energy ::            0.771428021522
                                   Potential Energy ::           -1.146778023480
                                      Virial (-V/T) ::            1.486565164196
                                        Core Energy ::           -0.456179877518
                                          XC Energy ::           -0.314218931967
                                     Coulomb Energy ::            0.395048807528
                       Total Pseudopotential Energy ::           -1.238644281395
                       Local Pseudopotential Energy ::           -1.238644281395
                    Nonlocal Pseudopotential Energy ::            0.000000000000
                                        Confinement ::            0.110363823546

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          1.000      -0.076411           -2.079250
 
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           72                72.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------

  Allowing for rotations:  F
  Optimizing orbital energies:  F
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                            using      : -   7 DIIS vectors
                                         - safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000
  energy_gap     :    0.08000000

  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  mixed_precision    : F

  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000003       -0.0000000003
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000008
  Total charge density g-space grids:          -0.0000000008

     1 OT DIIS     0.15E+00   25.3     0.08891984       -66.0323522123 -6.60E+01

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

     2 OT DIIS     0.15E+00   30.2     0.07492631       -68.7835858177 -2.75E+00

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

     3 OT DIIS     0.15E+00   30.2     0.03143254       -71.7553544225 -2.97E+00

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

     4 OT DIIS     0.15E+00   30.2     0.01528435       -72.1987930174 -4.43E-01

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000002       -0.0000000002
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

     5 OT DIIS     0.15E+00   30.2     0.01467246       -72.2822294181 -8.34E-02

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

     6 OT DIIS     0.15E+00   30.2     0.01057945       -72.3337218136 -5.15E-02

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

     7 OT DIIS     0.15E+00   30.2     0.00360053       -72.3578178769 -2.41E-02

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

     8 OT DIIS     0.15E+00   30.2     0.00242210       -72.3613469846 -3.53E-03

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

     9 OT DIIS     0.15E+00   30.2     0.00094010       -72.3628101043 -1.46E-03

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    10 OT DIIS     0.15E+00   30.2     0.00046169       -72.3631358288 -3.26E-04

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    11 OT DIIS     0.15E+00   30.2     0.00029591       -72.3632470450 -1.11E-04

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    12 OT DIIS     0.15E+00   30.2     0.00017474       -72.3632909063 -4.39E-05

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    13 OT DIIS     0.15E+00   30.2     0.00009824       -72.3633131190 -2.22E-05

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    14 OT DIIS     0.15E+00   30.2     0.00007173       -72.3633204521 -7.33E-06

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    15 OT DIIS     0.15E+00   30.2     0.00005272       -72.3633219194 -1.47E-06

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    16 OT DIIS     0.15E+00   30.2     0.00002393       -72.3633231393 -1.22E-06

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    17 OT DIIS     0.15E+00   30.2     0.00002425       -72.3633233003 -1.61E-07

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    18 OT DIIS     0.15E+00   30.2     0.00001125       -72.3633234407 -1.40E-07

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    19 OT DIIS     0.15E+00   30.2     0.00000810       -72.3633234875 -4.68E-08

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    20 OT DIIS     0.15E+00   30.2     0.00000455       -72.3633235080 -2.05E-08

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    21 OT DIIS     0.15E+00   30.2     0.00000274       -72.3633235180 -9.94E-09

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    22 OT DIIS     0.15E+00   30.2     0.00000195       -72.3633235231 -5.11E-09

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    23 OT DIIS     0.15E+00   30.2     0.00000187       -72.3633235252 -2.11E-09

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    24 OT DIIS     0.15E+00   30.2     0.00000111       -72.3633235270 -1.78E-09

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    25 OT DIIS     0.15E+00   30.2     0.00000101       -72.3633235281 -1.10E-09

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

    26 OT DIIS     0.15E+00   30.2     0.00000082       -72.3633235284 -3.68E-10

  *** SCF run converged in    26 steps ***


  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007

  Overlap energy of the core charge distribution:               0.00000648874628
  Self energy of the core charge distribution:               -170.93596403893423
  Core Hamiltonian energy:                                     55.28263810502677
  Hartree energy:                                              71.35550777803113
  Exchange-correlation energy:                                -28.06551186129403

  Total energy:                                               -72.36332352842410

  outer SCF iter =    1 RMS gradient =   0.82E-06 energy =        -72.3633235284
  outer SCF loop converged in   1 iterations or   26 steps



 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     C        1          4.331624                 -0.331624
       2     H        2          0.916657                  0.083343
       3     H        2          0.916802                  0.083198
       4     H        2          0.916937                  0.083063
       5     H        2          0.917971                  0.082029
       6     C        1          4.325193                 -0.325193
       7     H        2          0.919720                  0.080280
       8     H        2          0.918571                  0.081429
       9     H        2          0.917539                  0.082461
      10     H        2          0.919118                  0.080882
      11     C        1          4.333057                 -0.333057
      12     H        2          0.916810                  0.083190
      13     H        2          0.916750                  0.083250
      14     H        2          0.916618                  0.083382
      15     H        2          0.916765                  0.083235
      16     C        1          4.333009                 -0.333009
      17     H        2          0.916512                  0.083488
      18     H        2          0.916819                  0.083181
      19     H        2          0.916937                  0.083063
      20     H        2          0.916723                  0.083277
      21     C        1          4.331550                 -0.331550
      22     H        2          0.916682                  0.083318
      23     H        2          0.916980                  0.083020
      24     H        2          0.917656                  0.082344
      25     H        2          0.917141                  0.082859
      26     C        1          4.333023                 -0.333023
      27     H        2          0.916909                  0.083091
      28     H        2          0.916686                  0.083314
      29     H        2          0.916503                  0.083497
      30     H        2          0.916879                  0.083121
      31     C        1          4.332948                 -0.332948
      32     H        2          0.916588                  0.083412
      33     H        2          0.916927                  0.083073
      34     H        2          0.916849                  0.083151
      35     H        2          0.916688                  0.083312
      36     C        1          4.325973                 -0.325973
      37     H        2          0.920576                  0.079424
      38     H        2          0.919167                  0.080833
      39     H        2          0.918282                  0.081718
      40     H        2          0.916552                  0.083448
      41     C        1          4.326449                 -0.326449
      42     H        2          0.918639                  0.081361
      43     H        2          0.917837                  0.082163
      44     H        2          0.918594                  0.081406
      45     H        2          0.917793                  0.082207
 # Total charge                 72.000000                  0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       C      1       4.000          4.156                         -0.156
      2       H      2       1.000          0.961                          0.039
      3       H      2       1.000          0.961                          0.039
      4       H      2       1.000          0.961                          0.039
      5       H      2       1.000          0.962                          0.038
      6       C      1       4.000          4.156                         -0.156
      7       H      2       1.000          0.959                          0.041
      8       H      2       1.000          0.962                          0.038
      9       H      2       1.000          0.961                          0.039
     10       H      2       1.000          0.961                          0.039
     11       C      1       4.000          4.155                         -0.155
     12       H      2       1.000          0.961                          0.039
     13       H      2       1.000          0.961                          0.039
     14       H      2       1.000          0.961                          0.039
     15       H      2       1.000          0.961                          0.039
     16       C      1       4.000          4.155                         -0.155
     17       H      2       1.000          0.961                          0.039
     18       H      2       1.000          0.961                          0.039
     19       H      2       1.000          0.961                          0.039
     20       H      2       1.000          0.961                          0.039
     21       C      1       4.000          4.156                         -0.156
     22       H      2       1.000          0.961                          0.039
     23       H      2       1.000          0.961                          0.039
     24       H      2       1.000          0.962                          0.038
     25       H      2       1.000          0.961                          0.039
     26       C      1       4.000          4.155                         -0.155
     27       H      2       1.000          0.961                          0.039
     28       H      2       1.000          0.961                          0.039
     29       H      2       1.000          0.961                          0.039
     30       H      2       1.000          0.961                          0.039
     31       C      1       4.000          4.155                         -0.155
     32       H      2       1.000          0.961                          0.039
     33       H      2       1.000          0.961                          0.039
     34       H      2       1.000          0.961                          0.039
     35       H      2       1.000          0.961                          0.039
     36       C      1       4.000          4.156                         -0.156
     37       H      2       1.000          0.959                          0.041
     38       H      2       1.000          0.960                          0.040
     39       H      2       1.000          0.962                          0.038
     40       H      2       1.000          0.961                          0.039
     41       C      1       4.000          4.157                         -0.157
     42       H      2       1.000          0.962                          0.038
     43       H      2       1.000          0.961                          0.039
     44       H      2       1.000          0.961                          0.039
     45       H      2       1.000          0.961                          0.039

  Total Charge                                                             0.001
 !-----------------------------------------------------------------------------!

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -72.0000000001       -0.0000000001
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000007
  Total charge density g-space grids:          -0.0000000007


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -72.363323528766102

 
 MD_ENERGIES| Initialization proceeding
 

 ******************************** GO CP2K GO! **********************************
 INITIAL POTENTIAL ENERGY[hartree]     =                     -0.723633235288E+02
 INITIAL KINETIC ENERGY[hartree]       =                      0.104504906328E+00
 INITIAL TEMPERATURE[K]                =                                 500.000
 INITIAL BAROSTAT TEMP[K]              =                      0.500000000000E+03
 INITIAL PRESSURE[bar]                 =                     -0.994972294363E+02
 INITIAL VOLUME[bohr^3]                =                      0.517016905331E+06
 INITIAL CELL LNTHS[bohr]   =      0.8026045E+02   0.8026045E+02   0.8026045E+02
 INITIAL CELL ANGLS[deg]    =      0.9000000E+02   0.9000000E+02   0.9000000E+02
 ******************************** GO CP2K GO! **********************************

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:          69750          cutoff [a.u.]          175.00
 count for grid        2:          26888          cutoff [a.u.]           43.75
 count for grid        3:          14760          cutoff [a.u.]           10.94
 count for grid        4:           1024          cutoff [a.u.]            2.73
 total gridlevel count  :         112422

 PW_GRID| Information for grid number                                          5
 PW_GRID| Grid distributed over                                    16 processors
 PW_GRID| Real space group dimensions                                    16    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    175.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -240     239                Points:         480
 PW_GRID|   Bounds   2           -240     239                Points:         480
 PW_GRID|   Bounds   3           -240     239                Points:         480
 PW_GRID| Volume element (a.u.^3)  0.4657E-02     Volume (a.u.^3)    515032.7805
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                          6912000.0     6912000     6912000
 PW_GRID|   G-Rays                               14400.0       14400       14400
 PW_GRID|   Real Space Points                  6912000.0     6912000     6912000

 PW_GRID| Information for grid number                                          6
 PW_GRID| Grid distributed over                                    16 processors
 PW_GRID| Real space group dimensions                                    16    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     43.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -120     119                Points:         240
 PW_GRID|   Bounds   2           -120     119                Points:         240
 PW_GRID|   Bounds   3           -120     119                Points:         240
 PW_GRID| Volume element (a.u.^3)  0.3726E-01     Volume (a.u.^3)    515032.7805
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           864000.0      864720      863520
 PW_GRID|   G-Rays                                3600.0        3603        3598
 PW_GRID|   Real Space Points                   864000.0      864000      864000

 PW_GRID| Information for grid number                                          7
 PW_GRID| Grid distributed over                                    16 processors
 PW_GRID| Real space group dimensions                                    16    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     10.9
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -60      59                Points:         120
 PW_GRID|   Bounds   2            -60      59                Points:         120
 PW_GRID|   Bounds   3            -60      59                Points:         120
 PW_GRID| Volume element (a.u.^3)  0.2981         Volume (a.u.^3)    515032.7805
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           108000.0      108240      107880
 PW_GRID|   G-Rays                                 900.0         902         899
 PW_GRID|   Real Space Points                   108000.0      115200      100800

 PW_GRID| Information for grid number                                          8
 PW_GRID| Grid distributed over                                    16 processors
 PW_GRID| Real space group dimensions                                    16    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      2.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)   2.384         Volume (a.u.^3)    515032.7805
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            13500.0       13560       13440
 PW_GRID|   G-Rays                                 225.0         226         224
 PW_GRID|   Real Space Points                    13500.0       14400       10800

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1           -240     239                Points:         480
 RS_GRID|   Bounds   2           -240     239                Points:         480
 RS_GRID|   Bounds   3           -240     239                Points:         480
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         24
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         24
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 168.0         168         168
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 168.0         168         168

 RS_GRID| Information for grid number                                          6
 RS_GRID|   Bounds   1           -120     119                Points:         240
 RS_GRID|   Bounds   2           -120     119                Points:         240
 RS_GRID|   Bounds   3           -120     119                Points:         240
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         24
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         24
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 108.0         108         108
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 108.0         108         108

 RS_GRID| Information for grid number                                          7
 RS_GRID|   Bounds   1            -60      59                Points:         120
 RS_GRID|   Bounds   2            -60      59                Points:         120
 RS_GRID|   Bounds   3            -60      59                Points:         120
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          8
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3            -30      29                Points:          60
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                                248
              Total number of matrix elements:                             10832
              Average number of particle pairs:                               16
              Maximum number of particle pairs:                               28
              Average number of matrix element:                              677
              Maximum number of matrix elements:                            1153


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                    248
              Percentage non-zero blocks:                                  23.96
              Average number of blocks per CPU:                               16
              Maximum number of blocks per CPU:                               28
              Average number of matrix elements per CPU:                     687
              Maximum number of matrix elements per CPU:                    1163

 Number of electrons:                                                         72
 Number of occupied orbitals:                                                 36
 Number of molecular orbitals:                                                36

 Number of orbital functions:                                                297
 Number of independent orbital functions:                                    297

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------

  Allowing for rotations:  F
  Optimizing orbital energies:  F
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                            using      : -   7 DIIS vectors
                                         - safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000
  energy_gap     :    0.08000000

  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  mixed_precision    : F

  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -71.9999999996        0.0000000004
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

     1 OT DIIS     0.15E+00   26.4     0.00089560       -72.3607606218 -7.24E+01

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -71.9999999996        0.0000000004
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

     2 OT DIIS     0.15E+00   31.3     0.00035519       -72.3615172219 -7.57E-04

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -71.9999999996        0.0000000004
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

     3 OT DIIS     0.15E+00   31.4     0.00014735       -72.3616335113 -1.16E-04

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -71.9999999996        0.0000000004
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

     4 OT DIIS     0.15E+00   31.4     0.00001106       -72.3616555938 -2.21E-05

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -71.9999999996        0.0000000004
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

     5 OT DIIS     0.15E+00   31.4     0.00000299       -72.3616557349 -1.41E-07

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -71.9999999996        0.0000000004
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

     6 OT DIIS     0.15E+00   31.3     0.00000082       -72.3616557452 -1.02E-08

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -71.9999999996        0.0000000004
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

  Overlap energy of the core charge distribution:               0.00000735510638
  Self energy of the core charge distribution:               -170.93596403893423
  Core Hamiltonian energy:                                     55.38780216136715
  Hartree energy:                                              71.28569194567697
  Exchange-correlation energy:                                -28.09919316837787

  Total energy:                                               -72.36165574516158

  outer SCF iter =    1 RMS gradient =   0.82E-06 energy =        -72.3616557452
  outer SCF loop converged in   1 iterations or    6 steps



 MULLIKEN POPULATION ANALYSIS

 #  Atom  Element  Kind  Atomic population                Net charge
       1     C        1          4.328128                 -0.328128
       2     H        2          0.919858                  0.080142
       3     H        2          0.916644                  0.083356
       4     H        2          0.915382                  0.084618
       5     H        2          0.919617                  0.080383
       6     C        1          4.327148                 -0.327148
       7     H        2          0.918525                  0.081475
       8     H        2          0.920030                  0.079970
       9     H        2          0.915677                  0.084323
      10     H        2          0.918071                  0.081929
      11     C        1          4.341296                 -0.341296
      12     H        2          0.916111                  0.083889
      13     H        2          0.911249                  0.088751
      14     H        2          0.913039                  0.086961
      15     H        2          0.918305                  0.081695
      16     C        1          4.323571                 -0.323571
      17     H        2          0.916886                  0.083114
      18     H        2          0.920818                  0.079182
      19     H        2          0.919797                  0.080203
      20     H        2          0.918928                  0.081072
      21     C        1          4.324443                 -0.324443
      22     H        2          0.916284                  0.083716
      23     H        2          0.924831                  0.075169
      24     H        2          0.917302                  0.082698
      25     H        2          0.917513                  0.082487
      26     C        1          4.335405                 -0.335405
      27     H        2          0.918921                  0.081079
      28     H        2          0.923282                  0.076718
      29     H        2          0.914140                  0.085860
      30     H        2          0.908252                  0.091748
      31     C        1          4.322148                 -0.322148
      32     H        2          0.922234                  0.077766
      33     H        2          0.918252                  0.081748
      34     H        2          0.922190                  0.077810
      35     H        2          0.915177                  0.084823
      36     C        1          4.323399                 -0.323399
      37     H        2          0.919668                  0.080332
      38     H        2          0.920250                  0.079750
      39     H        2          0.919887                  0.080113
      40     H        2          0.917198                  0.082802
      41     C        1          4.322091                 -0.322091
      42     H        2          0.916903                  0.083097
      43     H        2          0.919478                  0.080522
      44     H        2          0.922221                  0.077779
      45     H        2          0.919454                  0.080546
 # Total charge                 72.000000                  0.000000


 !-----------------------------------------------------------------------------!
                           Hirschfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                     Net charge
      1       C      1       4.000          4.158                         -0.158
      2       H      2       1.000          0.960                          0.040
      3       H      2       1.000          0.960                          0.040
      4       H      2       1.000          0.960                          0.040
      5       H      2       1.000          0.961                          0.039
      6       C      1       4.000          4.155                         -0.155
      7       H      2       1.000          0.960                          0.040
      8       H      2       1.000          0.963                          0.037
      9       H      2       1.000          0.961                          0.039
     10       H      2       1.000          0.961                          0.039
     11       C      1       4.000          4.149                         -0.149
     12       H      2       1.000          0.963                          0.037
     13       H      2       1.000          0.963                          0.037
     14       H      2       1.000          0.962                          0.038
     15       H      2       1.000          0.962                          0.038
     16       C      1       4.000          4.161                         -0.161
     17       H      2       1.000          0.959                          0.041
     18       H      2       1.000          0.959                          0.041
     19       H      2       1.000          0.960                          0.040
     20       H      2       1.000          0.960                          0.040
     21       C      1       4.000          4.161                         -0.161
     22       H      2       1.000          0.961                          0.039
     23       H      2       1.000          0.959                          0.041
     24       H      2       1.000          0.961                          0.039
     25       H      2       1.000          0.959                          0.041
     26       C      1       4.000          4.153                         -0.153
     27       H      2       1.000          0.961                          0.039
     28       H      2       1.000          0.961                          0.039
     29       H      2       1.000          0.962                          0.038
     30       H      2       1.000          0.963                          0.037
     31       C      1       4.000          4.162                         -0.162
     32       H      2       1.000          0.959                          0.041
     33       H      2       1.000          0.960                          0.040
     34       H      2       1.000          0.959                          0.041
     35       H      2       1.000          0.960                          0.040
     36       C      1       4.000          4.158                         -0.158
     37       H      2       1.000          0.959                          0.041
     38       H      2       1.000          0.959                          0.041
     39       H      2       1.000          0.962                          0.038
     40       H      2       1.000          0.960                          0.040
     41       C      1       4.000          4.160                         -0.160
     42       H      2       1.000          0.962                          0.038
     43       H      2       1.000          0.960                          0.040
     44       H      2       1.000          0.960                          0.040
     45       H      2       1.000          0.961                          0.039

  Total Charge                                                             0.001
 !-----------------------------------------------------------------------------!

  Trace(PS):                                   72.0000000000
  Electronic density on regular grids:        -71.9999999996        0.0000000004
  Core density on regular grids:               71.9999999995       -0.0000000005
  Total charge density on r-space grids:       -0.0000000001
  Total charge density g-space grids:          -0.0000000001

-------------- next part --------------
A non-text attachment was scrubbed...
Name: ch4-blyp-8atm-9.out
Type: application/octet-stream
Size: 3380 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160918/4e9fbe16/attachment.obj>


More information about the CP2K-user mailing list