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.<div><br /></div><div> &GLOBAL<br /> PROJECT_NAME FREQ<br /> RUN_TYPE VIBRATIONAL_ANALYSIS<br /> &END GLOBAL<br /> &VIBRATIONAL_ANALYSIS<br />FULLY_PERIODIC<br />INTENSITIES<br />NPROC_REP 128<br />&MODE_SELECTIVE<br />ATOMS 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650<br />&INVOLVED_ATOMS<br />INVOLVED_ATOMS 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650<br /> &END<br />INITIAL_GUESS ATOMIC<br />EPS_NORM 1.0E-4<br />EPS_MAX_VAL 1.0E-5<br />&END<br />&END<br />&FORCE_EVAL<br /> METHOD QS<br /> STRESS_TENSOR ANALYTICAL<br /> &DFT<br /> BASIS_SET_FILE_NAME /home/qc/gvayssilov/cp2k_lib/BASIS_MOLOPT<br /> POTENTIAL_FILE_NAME /home/qc/gvayssilov/cp2k_lib/GTH_POTENTIALS<br /> MULTIPLICITY 1<br /> CHARGE 0<br /> &SCF<br /> MAX_SCF 160<br /> EPS_SCF 9.9999999999999995E-07<br /> SCF_GUESS ATOMIC<br /> &OT T<br /> MINIMIZER DIIS<br /> PRECONDITIONER FULL_SINGLE_INVERSE<br /> &END OT<br /> &OUTER_SCF T<br /> EPS_SCF 9.9999999999999995E-07<br /> MAX_SCF 5<br /> &END OUTER_SCF<br /> &PRINT<br /> &RESTART SILENT<br /> ADD_LAST NUMERIC<br /> COMMON_ITERATION_LEVELS 1<br /> FILENAME =./WFN_restart.wfn<br /> LOG_PRINT_KEY T<br /> &EACH<br /> QS_SCF 0<br /> &END EACH<br /> &END RESTART<br /> &END PRINT<br /> &END SCF<br /> &QS<br /> EPS_DEFAULT 9.9999999999999998E-13<br /> &END QS<br /> &MGRID<br /> CUTOFF 8.0000000000000000E+02<br /> REL_CUTOFF 6.0000000000000000E+01<br /> &END MGRID<br /> &XC<br /> DENSITY_CUTOFF 1.0000000000000000E-10<br /> GRADIENT_CUTOFF 1.0000000000000000E-10<br /> TAU_CUTOFF 1.0000000000000000E-10<br /> &XC_FUNCTIONAL NO_SHORTCUT<br /> &PBE T<br /> PARAMETRIZATION PBESOL<br /> &END PBE<br /> &END XC_FUNCTIONAL<br /> &VDW_POTENTIAL<br /> POTENTIAL_TYPE PAIR_POTENTIAL<br /> &PAIR_POTENTIAL<br /> TYPE DFTD3(BJ)<br /> PARAMETER_FILE_NAME dftd3.dat<br /> REFERENCE_FUNCTIONAL PBE<br /> &END PAIR_POTENTIAL<br /> &END VDW_POTENTIAL<br /> &END XC<br /> &POISSON<br /> &END POISSON<br /> &LOCALIZE T<br /> &END LOCALIZE<br /> &PRINT<br /> &MOMENTS<br /> &END MOMENTS<br /> &END PRINT<br /> &END DFT<br /> &SUBSYS<br /> &CELL<br /> A 2.4345000000000013E+01 0.0000000000000000E+00 0.0000000000000000E+00<br /> B 0.0000000000000000E+00 2.4345000000000013E+01 0.0000000000000000E+00<br /> C 0.0000000000000000E+00 0.0000000000000000E+00 2.4345000000000013E+01<br /> PERIODIC XYZ<br /> MULTIPLE_UNIT_CELL 1 1 1<br /> &END CELL<br /> &KIND C<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE-q4<br /> &POTENTIAL<br />2 2<br />0.3384712400000000E+00 2 -0.8803673979999999E+01 0.1339210850000000E+01<br />2<br />0.3025757500000000E+00 1 0.9622486650000001E+01<br />0.2915069400000000E+00 0<br /> &END POTENTIAL<br /> &END KIND<br /> &KIND Si<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE-q4<br /> &POTENTIAL<br />2 2<br />0.4400000000000000E+00 1 -0.6269288330000000E+01<br />2<br />0.4356338300000000E+00 2 0.8951741500000001E+01 -0.2706270820000000E+01<br />0.3493780600000000E+01<br />0.4979421800000000E+00 1 0.2431276730000000E+01<br /> &END POTENTIAL<br /> &END KIND<br /> &KIND O<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE-q6<br /> &POTENTIAL<br />2 4<br />0.2445543000000000E+00 2 -0.1666721480000000E+02 0.2487311320000000E+01<br />2<br />0.2209559200000000E+00 1 0.1833745811000000E+02<br />0.2113324700000000E+00 0<br /> &END POTENTIAL<br /> &END KIND<br /> &KIND N<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE-q5<br /> &POTENTIAL<br />2 3<br />0.2837905100000000E+00 2 -0.1241522559000000E+02 0.1868095920000000E+01<br />2<br />0.2554050000000000E+00 1 0.1363026257000000E+02<br />0.2454945300000000E+00 0<br /> &END POTENTIAL<br /> &END KIND<br /> &KIND C<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE-q4<br /> &POTENTIAL<br />2 2<br />0.3384712400000000E+00 2 -0.8803673979999999E+01 0.1339210850000000E+01<br />2<br />0.3025757500000000E+00 1 0.9622486650000001E+01<br />0.2915069400000000E+00 0<br /> &END POTENTIAL<br /> &END KIND<br /> &KIND Al<br /> BASIS_SET DZVP-MOLOPT-SR-GTH-q3<br /> POTENTIAL GTH-PBE-q3<br /> &POTENTIAL<br />2 1<br />0.45000000 1 -7.55476126<br />2<br />0.48743529 2 6.95993832 -1.88883584<br />2.43847659<br />0.56218949 1 1.86529857<br /> &END POTENTIAL<br /> &END KIND<br /> &KIND Na<br /> BASIS_SET DZVP-MOLOPT-SR-GTH-q9<br /> POTENTIAL GTH-PBE-q9<br /> &POTENTIAL<br />3 6<br />0.23652322 2 0.29510499 -0.91388488<br />2<br />0.14356046 1 34.60149228<br />0.12993224 1 -14.27746168<br /> &END POTENTIAL<br /> &END KIND<br /> &KIND K<br /> BASIS_SET DZVP-MOLOPT-SR-GTH-q9<br /> POTENTIAL GTH-PBE-q9<br /> &POTENTIAL<br />3 6<br />0.40000000 2 -3.36355184 -1.08652975<br />2<br />0.30531772 2 17.85062321 -5.62264870<br />7.25880826<br />0.31648432 2 7.33378021 -2.46094505<br />2.91182945<br /> &END POTENTIAL<br /> &END KIND<br /> &KIND H<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE-q1<br /> &POTENTIAL<br />1<br />0.2000000000000000E+00 2 -0.4178900440000000E+01 0.7244633100000000E+00<br />0<br /> &END POTENTIAL<br /> &END KIND<br /> &KIND F<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE-q7<br /> &POTENTIAL<br />2 5<br />0.2149295900000000E+00 2 -0.2157302836000000E+02 0.3199776150000000E+01<br />2<br />0.1946840200000000E+00 1 0.2374354045000000E+02<br />0.1861560800000000E+00 0<br /> &END POTENTIAL<br /> &END KIND<br /> &KIND Ge<br /> BASIS_SET DZVP-MOLOPT-SR-GTH<br /> POTENTIAL GTH-PBE-q4<br /> &POTENTIAL<br />2 2<br />0.5400000000000000E+00 0<br />3<br />0.4218651800000000E+00 3 0.7510241210000000E+01 -0.5881083600000000E+00 -0.1447975800000000E+01<br />-0.1595888190000000E+01 0.3738657440000000E+01<br />-0.2967467350000000E+01<br />0.5675288700000000E+00 2 0.9138596900000000E+00 0.5468753400000000E+00<br />-0.6470716300000000E+00<br />0.8139139399999999E+00 1 0.1971773100000000E+00<br /> &END POTENTIAL<br /> &END KIND<br /> &TOPOLOGY<br /> COORD_FILE_NAME /work/qc/gvayssilov/Martin/FAU+Na/VibAn/VibAnTest/Test4/FAU+Na+K2CO3.xyz<br /> COORD_FILE_FORMAT XYZ<br /> &END TOPOLOGY<br /> &END SUBSYS<br /> &PRINT<br /> &FORCES OFF<br /> &END FORCES<br /> &STRESS_TENSOR SILENT<br /> &END STRESS_TENSOR<br /> &END PRINT<br /> &END FORCE_EVAL<br /></div>
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