Hi ...<div> </div><div>The proper restart option has to be selected from input in the MODE_SELECTIVE section</div><div>The key is INITIAL_GUESS </div><div>If it has been generated by a previous run MS_RESTART can be used as initial guess. </div><div>RESTART_FILE_NAME in the same section provides path and name of the restart file </div><div> </div><div>Regards</div><div>Marcella</div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, November 22, 2023 at 11:33:50 AM UTC+1 Мартин Миленов wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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> </div><div> &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 </div></blockquote></div> -- You received this message because you 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