[CP2K-user] [CP2K:19548] Mode Selective Vibrational Analysis
Мартин Миленов
marti2482 at gmail.com
Wed Nov 22 10:33:50 UTC 2023
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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