[CP2K-user] [CP2K:19604] Re: Mode Selective Vibrational Analysis

[Marcella Iannuzzi]

Hi ...

The proper restart option has to be selected from input in the 
MODE_SELECTIVE section
The key is INITIAL_GUESS 
*If it has been generated by a previous run MS_RESTART can be used as 
initial guess. *
*RESTART_FILE_NAME in the same section provides path and name of the 
restart file*

*Regards*
*Marcella*


On Wednesday, November 22, 2023 at 11:33:50 AM UTC+1 Мартин Миленов wrote:

> Hello, I'm trying to run mode selective vibrational analysis but the job 
> gets cancelled due to time limit before the calculations manage to 
> conclude. I have tried to restar the calculation as I know that mode 
> selective can be restarted but I don't think I'm doing it correctly since 
> the program just repeats the calulcatuions which have already been made. 
> Below you can find my input file. I would be grateful for any 
> recommendations on the topic.
>
>  &GLOBAL
>    PROJECT_NAME FREQ
>    RUN_TYPE VIBRATIONAL_ANALYSIS
>  &END GLOBAL
>  &VIBRATIONAL_ANALYSIS
> FULLY_PERIODIC
> INTENSITIES
> NPROC_REP 128
> &MODE_SELECTIVE
> ATOMS 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 
> 649 650
> &INVOLVED_ATOMS
> INVOLVED_ATOMS 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 
> 647 648 649 650
>  &END
> INITIAL_GUESS ATOMIC
> EPS_NORM 1.0E-4
> EPS_MAX_VAL 1.0E-5
> &END
> &END
> &FORCE_EVAL
>    METHOD  QS
>    STRESS_TENSOR  ANALYTICAL
>    &DFT
>      BASIS_SET_FILE_NAME /home/qc/gvayssilov/cp2k_lib/BASIS_MOLOPT
>      POTENTIAL_FILE_NAME /home/qc/gvayssilov/cp2k_lib/GTH_POTENTIALS
>      MULTIPLICITY  1
>      CHARGE  0
>      &SCF
>        MAX_SCF  160
>        EPS_SCF     9.9999999999999995E-07
>        SCF_GUESS  ATOMIC
>        &OT  T
>          MINIMIZER  DIIS
>          PRECONDITIONER  FULL_SINGLE_INVERSE
>        &END OT
>        &OUTER_SCF  T
>          EPS_SCF     9.9999999999999995E-07
>          MAX_SCF  5
>        &END OUTER_SCF
>        &PRINT
>          &RESTART  SILENT
>            ADD_LAST  NUMERIC
>            COMMON_ITERATION_LEVELS  1
>            FILENAME =./WFN_restart.wfn
>            LOG_PRINT_KEY  T
>            &EACH
>              QS_SCF  0
>            &END EACH
>          &END RESTART
>        &END PRINT
>      &END SCF
>      &QS
>        EPS_DEFAULT     9.9999999999999998E-13
>      &END QS
>      &MGRID
>        CUTOFF     8.0000000000000000E+02
>        REL_CUTOFF     6.0000000000000000E+01
>      &END MGRID
>      &XC
>        DENSITY_CUTOFF     1.0000000000000000E-10
>        GRADIENT_CUTOFF     1.0000000000000000E-10
>        TAU_CUTOFF     1.0000000000000000E-10
>        &XC_FUNCTIONAL  NO_SHORTCUT
>          &PBE  T
>            PARAMETRIZATION  PBESOL
>          &END PBE
>        &END XC_FUNCTIONAL
>        &VDW_POTENTIAL
>          POTENTIAL_TYPE  PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>            TYPE  DFTD3(BJ)
>            PARAMETER_FILE_NAME dftd3.dat
>            REFERENCE_FUNCTIONAL PBE
>          &END PAIR_POTENTIAL
>        &END VDW_POTENTIAL
>      &END XC
>      &POISSON
>      &END POISSON
>      &LOCALIZE  T
>      &END LOCALIZE
>     &PRINT
>      &MOMENTS
>      &END MOMENTS
>     &END PRINT
>    &END DFT
>    &SUBSYS
>   &CELL
>        A     2.4345000000000013E+01    0.0000000000000000E+00   
>  0.0000000000000000E+00
>        B     0.0000000000000000E+00    2.4345000000000013E+01   
>  0.0000000000000000E+00
>        C     0.0000000000000000E+00    0.0000000000000000E+00   
>  2.4345000000000013E+01
>        PERIODIC  XYZ
>        MULTIPLE_UNIT_CELL  1 1 1
>      &END CELL
>      &KIND C
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-PBE-q4
>        &POTENTIAL
> 2 2
> 0.3384712400000000E+00 2 -0.8803673979999999E+01  0.1339210850000000E+01
> 2
> 0.3025757500000000E+00 1  0.9622486650000001E+01
> 0.2915069400000000E+00 0
>        &END POTENTIAL
>      &END KIND
>      &KIND Si
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-PBE-q4
>        &POTENTIAL
> 2 2
> 0.4400000000000000E+00 1 -0.6269288330000000E+01
> 2
> 0.4356338300000000E+00 2  0.8951741500000001E+01 -0.2706270820000000E+01
> 0.3493780600000000E+01
> 0.4979421800000000E+00 1  0.2431276730000000E+01
>        &END POTENTIAL
>      &END KIND
>      &KIND O
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-PBE-q6
>        &POTENTIAL
> 2 4
> 0.2445543000000000E+00 2 -0.1666721480000000E+02  0.2487311320000000E+01
> 2
> 0.2209559200000000E+00 1  0.1833745811000000E+02
> 0.2113324700000000E+00 0
>        &END POTENTIAL
>      &END KIND
>      &KIND N
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-PBE-q5
>        &POTENTIAL
> 2 3
> 0.2837905100000000E+00 2 -0.1241522559000000E+02  0.1868095920000000E+01
> 2
> 0.2554050000000000E+00 1  0.1363026257000000E+02
> 0.2454945300000000E+00 0
>        &END POTENTIAL
>      &END KIND
>      &KIND C
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-PBE-q4
>        &POTENTIAL
> 2 2
> 0.3384712400000000E+00 2 -0.8803673979999999E+01  0.1339210850000000E+01
> 2
> 0.3025757500000000E+00 1  0.9622486650000001E+01
> 0.2915069400000000E+00 0
>        &END POTENTIAL
>      &END KIND
>      &KIND Al
>        BASIS_SET DZVP-MOLOPT-SR-GTH-q3
>        POTENTIAL GTH-PBE-q3
>        &POTENTIAL
> 2    1
> 0.45000000    1    -7.55476126
> 2
> 0.48743529    2     6.95993832    -1.88883584
> 2.43847659
> 0.56218949    1     1.86529857
>        &END POTENTIAL
>      &END KIND
>      &KIND Na
>        BASIS_SET DZVP-MOLOPT-SR-GTH-q9
>        POTENTIAL GTH-PBE-q9
>        &POTENTIAL
> 3    6
> 0.23652322    2     0.29510499    -0.91388488
> 2
> 0.14356046    1    34.60149228
> 0.12993224    1   -14.27746168
>        &END POTENTIAL
>      &END KIND
>      &KIND K
>        BASIS_SET DZVP-MOLOPT-SR-GTH-q9
>        POTENTIAL GTH-PBE-q9
>        &POTENTIAL
> 3    6
> 0.40000000    2    -3.36355184    -1.08652975
> 2
> 0.30531772    2    17.85062321    -5.62264870
> 7.25880826
> 0.31648432    2     7.33378021    -2.46094505
> 2.91182945
>        &END POTENTIAL
>      &END KIND
>      &KIND H
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-PBE-q1
>        &POTENTIAL
> 1
> 0.2000000000000000E+00 2 -0.4178900440000000E+01  0.7244633100000000E+00
> 0
>        &END POTENTIAL
>      &END KIND
>      &KIND F
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-PBE-q7
>        &POTENTIAL
> 2 5
> 0.2149295900000000E+00 2 -0.2157302836000000E+02  0.3199776150000000E+01
> 2
> 0.1946840200000000E+00 1  0.2374354045000000E+02
> 0.1861560800000000E+00 0
>        &END POTENTIAL
>      &END KIND
>      &KIND Ge
>        BASIS_SET DZVP-MOLOPT-SR-GTH
>        POTENTIAL GTH-PBE-q4
>        &POTENTIAL
> 2 2
> 0.5400000000000000E+00 0
> 3
> 0.4218651800000000E+00 3  0.7510241210000000E+01 -0.5881083600000000E+00 
> -0.1447975800000000E+01
> -0.1595888190000000E+01  0.3738657440000000E+01
> -0.2967467350000000E+01
> 0.5675288700000000E+00 2  0.9138596900000000E+00  0.5468753400000000E+00
> -0.6470716300000000E+00
> 0.8139139399999999E+00 1  0.1971773100000000E+00
>        &END POTENTIAL
>      &END KIND
>      &TOPOLOGY
>       COORD_FILE_NAME 
> /work/qc/gvayssilov/Martin/FAU+Na/VibAn/VibAnTest/Test4/FAU+Na+K2CO3.xyz
>        COORD_FILE_FORMAT  XYZ
>      &END TOPOLOGY
>    &END SUBSYS
>    &PRINT
>      &FORCES  OFF
>      &END FORCES
>      &STRESS_TENSOR  SILENT
>      &END STRESS_TENSOR
>    &END PRINT
>  &END FORCE_EVAL
>

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