Delta Pulse Strength in Realtime Propagation

M. Brehm brehmin... at googlemail.com
Wed Aug 30 18:29:37 CEST 2017


Dear Community,

I am trying to run a Realtime Propagation of a small organic molecule in a 
periodic box with a hybrid functional (PBE0) and ADMM. First, I converge 
the SCF very tightly. Then, I start the propagation with a DELTA_PULSE to 
excite the system. For GGA functionals, everything works exactly like 
expected. However, for hybrid functionals with ADMM, the value of 
DELTA_PULSE_SCALE seems to get completely ignored, and the pulse is always 
extremely strong. No matter how weak I set the DELTA_PULSE_SCALE, the 
energy and dipole moment is always fluctuating in the same amount. As this 
does not happen with GGA functionals, it could be a bug.

Please find attached my input and log file. I have already set the 
DELTA_PULSE_SCALE to a very small value of 1.0E-8. But the energy and 
dipole moment still fluctuates very heavily ( > 10 Debye). With other 
values, the propagation results are exactly identical. It seems that the 
value is just ignored.

When I remove the APPLY_DELTA_PULSE keyword, the electron density is not 
fluctuating at all during the propagation, like expected. So it probably 
has something to do with the pulse, and not with the propagation itself.

I could try a non-periodic cell and a non-periodic pulse, but later I want 
to treat periodic systems, so I would like to keep the periodicity.

The effect occurs with the current trunk version of CP2k, but also with a 
trunk version from September 2016. The behavior did not change since then. 
I am running this with the Linux-x86_64-gfortran.psmp version, but without 
using multiple OPENMP threads.

I would be happy to receive any comments / help on this topic.

With best regards,
Martin
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&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME HFX_BASIS
    BASIS_SET_FILE_NAME BASIS_ADMM
    POTENTIAL_FILE_NAME POTENTIAL

    &MGRID
      CUTOFF 280
      NGRIDS 3
      REL_CUTOFF 40
    &END MGRID

    &QS
      EPS_DEFAULT 1.0E-20
      EPS_PGF_ORB 1.0E-32
    &END QS

    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 15
      EPS_SCF 1.0E-10
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END
      &OUTER_SCF
        MAX_SCF 20
        EPS_SCF 1.0E-10
      &END
      &PRINT
        &RESTART
          &EACH
            MD 0
          &END EACH
        &END RESTART
      &END PRINT
    &END SCF

    &PRINT
      &MOMENTS
      &END MOMENTS
    &END PRINT

    &REAL_TIME_PROPAGATION
      APPLY_DELTA_PULSE
      DELTA_PULSE_DIRECTION 1 0 0
      DELTA_PULSE_SCALE 1.0E-8
      EPS_ITER 1.0E-8
      MAX_ITER 100
      PERIODIC
      INITIAL_WFN SCF_WFN
    &END

    &XC
      &XC_GRID
        XC_DERIV NN10_SMOOTH
        XC_SMOOTH_RHO NN10
      &END XC_GRID
      &XC_FUNCTIONAL
        &PBE
          SCALE_X 0.75
          SCALE_C 1.0
        &END PBE
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-6
          SCREEN_ON_INITIAL_P FALSE
        &END SCREENING
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE TRUNCATED
          CUTOFF_RADIUS 6.0
          T_C_G_DATA t_c_g.dat
        &END INTERACTION_POTENTIAL
        &MEMORY
          MAX_MEMORY 4096
          EPS_STORAGE_SCALING 0.1
        &END MEMORY
        FRACTION 0.25
      &END HF
    &END XC

    &AUXILIARY_DENSITY_MATRIX_METHOD
      METHOD BASIS_PROJECTION
      ADMM_PURIFICATION_METHOD NONE
    &END

  &END DFT

  &SUBSYS
    &CELL
      ABC 16.0 16.0 16.0
    &END CELL

    &COORD
  C        -6.4017483355        1.0594967851       -0.1048034718
  C        -5.6951310731        2.3202483034        0.0021737074
  C        -4.2842730967        2.4501309278       -0.3260229193
  C        -3.6201510403        1.2719239090       -0.7224757634
  C        -4.2721235023        0.0405016308       -0.9247555050
  C        -5.6748948061       -0.0141295095       -0.6140331599
  H        -6.1532299286       -0.9385809413       -0.7734118810
  H        -7.4701258864        0.9480013062       -0.0033989566
  H        -6.3599474899        3.1506613556        0.2195140696
  O        -3.6958580202        3.6952050508       -0.4991064096
  N        -2.1578008154        1.3206177626       -0.8318919605
  H        -3.7559657044       -0.8113537841       -1.2822025602
  O        -1.6287253402        1.9572784970        0.1617038878
  O        -1.5481820654        0.8003407556       -1.7819591734
  H        -3.6940142095        4.0165870144        0.4296573605
    &END COORD

    &KIND H
      BASIS_SET cc-TZV2P-GTH
      AUX_FIT_BASIS_SET cFIT3
      POTENTIAL GTH-PBE-q1
    &END KIND

    &KIND C
      BASIS_SET cc-TZV2P-GTH
      AUX_FIT_BASIS_SET cFIT3
      POTENTIAL GTH-PBE-q4
    &END KIND

    &KIND N
      BASIS_SET cc-TZV2P-GTH
      AUX_FIT_BASIS_SET cFIT3
      POTENTIAL GTH-PBE-q5
    &END KIND

    &KIND O
      BASIS_SET cc-TZV2P-GTH
      AUX_FIT_BASIS_SET cFIT3
      POTENTIAL GTH-PBE-q6
    &END KIND

  &END SUBSYS
&END FORCE_EVAL

&MOTION
  &MD
    TIMESTEP 0.0125
    STEPS 1000
  &END MD
&END MOTION

&GLOBAL
  PROJECT RT
  RUN_TYPE RT_PROPAGATION
  PRINT_LEVEL LOW
&END GLOBAL


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 DBCSR| Multiplication driver                                               XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2017-08-30 11:29:39.523
 ***** ** ***  *** **   PROGRAM STARTED ON                            sebnode030
 **    ****   ******    PROGRAM STARTED BY                                 brehm
 ***** **    ** ** **   PROGRAM PROCESS ID                                 18122
  **** **  *******  **  PROGRAM STARTED IN     /home/brehm/ReRa/ONP/rtp/PBE0/X/D

 CP2K| version string:                    CP2K version 5.0 (Development Version)
 CP2K| source code revision number:                                             
 CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack xsmm libderiv_m
 CP2K|            ax_am1=8 libint_max_am=9 max_contr=4
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Mon Aug 28 10:25:43 CEST 2017
 CP2K| Program compiled on                                            sebnode016
 CP2K| Program compiled for                                Linux-x86-64-gfortran
 CP2K| Data directory path    /home/brehm/Software_Batchnode/Source/CP2k/cp2k_17
 CP2K| Input file name                                                emimac.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           HFX_BASIS
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                         RT
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                 RT_PROPAGATION
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                                  LOW
 GLOBAL| Total number of message passing processes                             8
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32984424      32984424      32984424      32984424
 MEMORY| MemFree              30121152      30121152      30121172      30121157
 MEMORY| Buffers                174272        174272        174272        174272
 MEMORY| Cached                2036708       2036708       2036756       2036720
 MEMORY| Slab                   135408        135408        135444        135417
 MEMORY| SReclaimable            98208         98208         98224         98212
 MEMORY| MemLikelyFree        32430340      32430340      32430424      32430361


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

 *******************************************************************************
 *******************************************************************************
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 **    ##   ##            ##          ##              ##                      **
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 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
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 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2017)           **
 **                                                                           **
 *******************************************************************************


 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                              15
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-10
                        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-10
                        max_scf                                               20
                        No outer loop optimization
                        step_size                                       5.00E-01

 Number of electrons:                                                         52
 Number of occupied orbitals:                                                 26
 Number of molecular orbitals:                                                26

 Number of orbital functions:                                                360
 Number of independent orbital functions:                                    360

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : inversion of 
                                         H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  stepsize       :    0.08000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01    5.4     0.00000071       -94.8156734699 -9.48E+01
     2 OT DIIS     0.80E-01    3.6     0.00000045       -94.8156734701 -2.87E-10
     3 OT DIIS     0.80E-01    3.6     0.00000011       -94.8156734703 -1.82E-10
     4 OT DIIS     0.80E-01    3.6     0.00000004       -94.8156734703 -5.17E-12
     5 OT DIIS     0.80E-01    3.6     0.00000002       -94.8156734703 -1.25E-12
     6 OT DIIS     0.80E-01    3.6     8.0538E-09       -94.8156734703 -2.98E-13
     7 OT DIIS     0.80E-01    3.6     3.6787E-09       -94.8156734703  3.41E-13
     8 OT DIIS     0.80E-01    3.6     1.8153E-09       -94.8156734703  8.95E-13
     9 OT DIIS     0.80E-01    3.6     9.1158E-10       -94.8156734703  1.19E-12
    10 OT DIIS     0.80E-01    3.6     4.2312E-10       -94.8156734703  1.59E-12
    11 OT DIIS     0.80E-01    3.6     2.1730E-10       -94.8156734703  2.10E-12
    12 OT DIIS     0.80E-01    3.6     1.1697E-10       -94.8156734703  1.82E-12
    13 OT DIIS     0.80E-01    3.6     6.1785E-11       -94.8156734703  1.71E-12

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


  Electronic density on regular grids:        -52.0000002879       -0.0000002879
  Core density on regular grids:               51.9999999998       -0.0000000002
  Total charge density on r-space grids:       -0.0000002881
  Total charge density g-space grids:          -0.0000002881

  Overlap energy of the core charge distribution:               0.00000311348730
  Self energy of the core charge distribution:               -236.49165743168024
  Core Hamiltonian energy:                                     69.42816892070769
  Hartree energy:                                              97.05728610729751
  Exchange-correlation energy:                                -19.18252547613122
  Hartree-Fock Exchange energy:                                -5.62694870401032

  Total energy:                                               -94.81567347032927

  outer SCF iter =    1 RMS gradient =   0.62E-10 energy =        -94.8156734703
  outer SCF loop converged in   1 iterations or   13 steps


 ELECTRIC/MAGNETIC MOMENTS
  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
  Charges
    Electronic=     52.00000000    Core=   -52.00000000    Total=     -0.00000000
  Dipole vectors are based on the periodic (Berry phase) operator.
  They are defined modulo integer multiples of the cell matrix [Debye].
  [X] [   76.85126835     0.00000000     0.00000000 ] [i]
  [Y]=[    0.00000000    76.85126835     0.00000000 ]*[j]
  [Z] [    0.00000000     0.00000000    76.85126835 ] [k]
  Dipole moment [Debye]
    X=   -5.13659940 Y=   -0.58403848 Z=    1.45632311     Total=      5.37090600

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -94.815673470327340


  Information at iteration step:           1
  Total electronic density (r-space):         -51.9999999948        0.0000000052
  Total energy:                                                -9.80605929277043
  Energy difference to initial state:                          -0.46850467069888
  Convergence:                                                      0.112640E+01

  Information at iteration step:           2
  Total electronic density (r-space):         -51.9999999950        0.0000000050
  Total energy:                                                -9.49432603684896
  Energy difference to initial state:                           0.31173325592147
  Convergence:                                                      0.353452E-01

  Information at iteration step:           3
  Total electronic density (r-space):         -51.9999999953        0.0000000047
  Total energy:                                                -9.48427524452893
  Energy difference to initial state:                           0.01005079232002
  Convergence:                                                      0.252412E-02

  Information at iteration step:           4
  Total electronic density (r-space):         -51.9999999951        0.0000000049
  Total energy:                                                -9.48418498174137
  Energy difference to initial state:                           0.00009026278756
  Convergence:                                                      0.937551E-04

  Information at iteration step:           5
  Total electronic density (r-space):         -51.9999999952        0.0000000048
  Total energy:                                                -9.48417840810128
  Energy difference to initial state:                           0.00000657364009
  Convergence:                                                      0.565791E-05

  Information at iteration step:           6
  Total electronic density (r-space):         -51.9999999952        0.0000000048
  Total energy:                                                -9.48417836525105
  Energy difference to initial state:                           0.00000004285023
  Convergence:                                                      0.254556E-06

  Information at iteration step:           7
  Total electronic density (r-space):         -51.9999999954        0.0000000046
  Total energy:                                                -9.48417835372084
  Energy difference to initial state:                           0.00000001153021
  Convergence:                                                      0.141541E-07

  Information at iteration step:           8
  Total electronic density (r-space):         -51.9999999953        0.0000000047
  Total energy:                                                -9.48417835315930
  Energy difference to initial state:                           0.00000000056154
  Convergence:                                                      0.693774E-09
  Time needed for propagation:                                     36.18

  CONVERGENCE REACHED   0.00000000056154

  Max deviation from orthonormalization:                           0.0000000001

 ELECTRIC/MAGNETIC MOMENTS
  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
  Charges
    Electronic=     52.00000000    Core=   -52.00000000    Total=     -0.00000000
  Dipole vectors are based on the periodic (Berry phase) operator.
  They are defined modulo integer multiples of the cell matrix [Debye].
  [X] [   76.85126835     0.00000000     0.00000000 ] [i]
  [Y]=[    0.00000000    76.85126835     0.00000000 ]*[j]
  [Z] [    0.00000000     0.00000000    76.85126835 ] [k]
  Dipole moment [Debye]
    X=   14.28856400 Y=  -10.34867080 Z=  -13.38015634     Total=     22.14241704

  Information at iteration step:           1
  Total electronic density (r-space):         -52.0000000993       -0.0000000993
  Total energy:                                               -10.89301341590932
  Energy difference to initial state:                          -1.40883506275003
  Convergence:                                                      0.103888E+01

  Information at iteration step:           2
  Total electronic density (r-space):         -52.0000001056       -0.0000001056
  Total energy:                                                -9.70544541114372
  Energy difference to initial state:                           1.18756800476560
  Convergence:                                                      0.832077E-01

  Information at iteration step:           3
  Total electronic density (r-space):         -52.0000001060       -0.0000001060
  Total energy:                                                -9.66767783394858
  Energy difference to initial state:                           0.03776757719514
  Convergence:                                                      0.186577E-02

  Information at iteration step:           4
  Total electronic density (r-space):         -52.0000001062       -0.0000001062
  Total energy:                                                -9.66606841303004
  Energy difference to initial state:                           0.00160942091854
  Convergence:                                                      0.142173E-03

  Information at iteration step:           5
  Total electronic density (r-space):         -52.0000001061       -0.0000001061
  Total energy:                                                -9.66602730422591
  Energy difference to initial state:                           0.00004110880413
  Convergence:                                                      0.378542E-05

  Information at iteration step:           6
  Total electronic density (r-space):         -52.0000001060       -0.0000001060
  Total energy:                                                -9.66602423346039
  Energy difference to initial state:                           0.00000307076552
  Convergence:                                                      0.331497E-06

  Information at iteration step:           7
  Total electronic density (r-space):         -52.0000001061       -0.0000001061
  Total energy:                                                -9.66602417136542
  Energy difference to initial state:                           0.00000006209497
  Convergence:                                                      0.127276E-07

  Information at iteration step:           8
  Total electronic density (r-space):         -52.0000001060       -0.0000001060
  Total energy:                                                -9.66602416567910
  Energy difference to initial state:                           0.00000000568632
  Convergence:                                                      0.945689E-09
  Time needed for propagation:                                     36.39

  CONVERGENCE REACHED   0.00000000568632

  Max deviation from orthonormalization:                           0.0000000084

 ELECTRIC/MAGNETIC MOMENTS
  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
  Charges
    Electronic=     52.00000005    Core=   -52.00000000    Total=      0.00000005
  Dipole vectors are based on the periodic (Berry phase) operator.
  They are defined modulo integer multiples of the cell matrix [Debye].
  [X] [   76.85126835     0.00000000     0.00000000 ] [i]
  [Y]=[    0.00000000    76.85126835     0.00000000 ]*[j]
  [Z] [    0.00000000     0.00000000    76.85126835 ] [k]
  Dipole moment [Debye]
    X=    8.72993735 Y=  -13.07051444 Z=  -12.59794570     Total=     20.14344533

  Information at iteration step:           1
  Total electronic density (r-space):         -52.0000001843       -0.0000001843
  Total energy:                                               -11.44983528398497
  Energy difference to initial state:                          -1.78381111830587
  Convergence:                                                      0.864012E+00

  Information at iteration step:           2
  Total electronic density (r-space):         -52.0000001968       -0.0000001968
  Total energy:                                                -9.59545981282126
  Energy difference to initial state:                           1.85437547116371
  Convergence:                                                      0.245102E+00

  Information at iteration step:           3
  Total electronic density (r-space):         -52.0000001975       -0.0000001975
  Total energy:                                                -9.54043812333253
  Energy difference to initial state:                           0.05502168948872
  Convergence:                                                      0.215566E-02

  Information at iteration step:           4
  Total electronic density (r-space):         -52.0000001974       -0.0000001974
  Total energy:                                                -9.53676790146522
  Energy difference to initial state:                           0.00367022186731
  Convergence:                                                      0.704014E-03

  Information at iteration step:           5
  Total electronic density (r-space):         -52.0000001973       -0.0000001973
  Total energy:                                                -9.53667577742512
  Energy difference to initial state:                           0.00009212404011
  Convergence:                                                      0.142266E-04

  Information at iteration step:           6
  Total electronic density (r-space):         -52.0000001976       -0.0000001976
  Total energy:                                                -9.53666757690550
  Energy difference to initial state:                           0.00000820051961
  Convergence:                                                      0.221163E-05

  Information at iteration step:           7
  Total electronic density (r-space):         -52.0000001973       -0.0000001973
  Total energy:                                                -9.53666740360787
  Energy difference to initial state:                           0.00000017329764
  Convergence:                                                      0.812481E-07

  Information at iteration step:           8
  Total electronic density (r-space):         -52.0000001975       -0.0000001975
  Total energy:                                                -9.53666738484728
  Energy difference to initial state:                           0.00000001876058
  Convergence:                                                      0.856258E-08
  Time needed for propagation:                                     36.54

  CONVERGENCE REACHED   0.00000001876058

  Max deviation from orthonormalization:                           0.0000000174

 ELECTRIC/MAGNETIC MOMENTS
  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
  Charges
    Electronic=     52.00000015    Core=   -52.00000000    Total=      0.00000015
  Dipole vectors are based on the periodic (Berry phase) operator.
  They are defined modulo integer multiples of the cell matrix [Debye].
  [X] [   76.85126835     0.00000000     0.00000000 ] [i]
  [Y]=[    0.00000000    76.85126835     0.00000000 ]*[j]
  [Z] [    0.00000000     0.00000000    76.85126835 ] [k]
  Dipole moment [Debye]
    X=   -1.15306159 Y=  -18.04980179 Z=  -11.20888541     Total=     21.27825200

  Information at iteration step:           1
  Total electronic density (r-space):         -52.0000005927       -0.0000005927
  Total energy:                                                -9.62583216711043
  Energy difference to initial state:                          -0.08916478226314
  Convergence:                                                      0.808936E+00

  Information at iteration step:           2
  Total electronic density (r-space):         -52.0000005873       -0.0000005873
  Total energy:                                                -9.54117494878246
  Energy difference to initial state:                           0.08465721832797
  Convergence:                                                      0.248466E+00

  Information at iteration step:           3
  Total electronic density (r-space):         -52.0000005869       -0.0000005869
  Total energy:                                                -9.48530783386258
  Energy difference to initial state:                           0.05586711491988
  Convergence:                                                      0.327906E-02

  Information at iteration step:           4
  Total electronic density (r-space):         -52.0000005869       -0.0000005869
  Total energy:                                                -9.48544628532440
  Energy difference to initial state:                          -0.00013845146182
  Convergence:                                                      0.590004E-03

  Information at iteration step:           5
  Total electronic density (r-space):         -52.0000005869       -0.0000005869
  Total energy:                                                -9.48533275162898
  Energy difference to initial state:                           0.00011353369542
  Convergence:                                                      0.194691E-04

  Information at iteration step:           6
  Total electronic density (r-space):         -52.0000005870       -0.0000005870
  Total energy:                                                -9.48533523540920
  Energy difference to initial state:                          -0.00000248378022
  Convergence:                                                      0.166256E-05

  Information at iteration step:           7
  Total electronic density (r-space):         -52.0000005867       -0.0000005867
  Total energy:                                                -9.48533497135911
  Energy difference to initial state:                           0.00000026405009
  Convergence:                                                      0.858249E-07

  Information at iteration step:           8
  Total electronic density (r-space):         -52.0000005868       -0.0000005868
  Total energy:                                                -9.48533498213365
  Energy difference to initial state:                          -0.00000001077455
  Convergence:                                                      0.598300E-08
  Time needed for propagation:                                     36.57

  CONVERGENCE REACHED   -.00000001077455

  Max deviation from orthonormalization:                           0.0000000521

 ELECTRIC/MAGNETIC MOMENTS
  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
  Charges
    Electronic=     52.00000067    Core=   -52.00000000    Total=      0.00000067
  Dipole vectors are based on the periodic (Berry phase) operator.
  They are defined modulo integer multiples of the cell matrix [Debye].
  [X] [   76.85126835     0.00000000     0.00000000 ] [i]
  [Y]=[    0.00000000    76.85126835     0.00000000 ]*[j]
  [Z] [    0.00000000     0.00000000    76.85126835 ] [k]
  Dipole moment [Debye]
    X=  -12.49825127 Y=  -23.88487649 Z=  -10.07729599     Total=     28.77925476

  Information at iteration step:           1
  Total electronic density (r-space):         -52.0000010471       -0.0000010471
  Total energy:                                               -10.25483119839088
  Energy difference to initial state:                          -0.76949621625723
  Convergence:                                                      0.789284E+00

  Information at iteration step:           2
  Total electronic density (r-space):         -52.0000010674       -0.0000010674
  Total energy:                                                -9.53174441076528
  Energy difference to initial state:                           0.72308678762561
  Convergence:                                                      0.160871E+00

  Information at iteration step:           3
  Total electronic density (r-space):         -52.0000010671       -0.0000010671
  Total energy:                                                -9.51792108718045
  Energy difference to initial state:                           0.01382332358482
  Convergence:                                                      0.236462E-02


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