<div><span style="color: rgb(52, 53, 65); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve;">I am trying to restart a DFT geomeotry optimization to yield the E_DENSITY_CUBE files, but I can't fix this error in my input file. I added the SCF_GUESS RESTART, I added the &EXT_RESTART section and I activated the printing for my .inp file.</div><span style="color: rgb(52, 53, 65); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve;"><div><span style="color: rgb(52, 53, 65); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve;"> </div><div><span style="color: rgb(52, 53, 65); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve;">The error I keep getting is shown below:</div><div><span style="color: rgb(52, 53, 65); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve;"> </div>ERROR: invalid value for enumeration:RESTART <div><span style="color: rgb(52, 53, 65); font-family: Söhne, ui-sans-serif, system-ui, -apple-system, "Segoe UI", Roboto, Ubuntu, Cantarell, "Noto Sans", sans-serif, "Helvetica Neue", Arial, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol", "Noto Color Emoji"; font-size: 16px; white-space-collapse: preserve;"> </div><div>My input file is also given below.</div><div> </div><div> &GLOBAL PROJECT 1x3x3-bm-mb-corrected-1 RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QUICKSTEP &SUBSYS &KIND H ELEMENT H BASIS_SET TZVP-MOLOPT-PBE-GTH-q1 POTENTIAL GTH-PBE-q1 &END KIND &KIND C ELEMENT C BASIS_SET TZVP-MOLOPT-PBE-GTH-q4 POTENTIAL GTH-PBE-q4 &END KIND &KIND P ELEMENT P BASIS_SET TZVP-MOLOPT-PBE-GTH-q5 POTENTIAL GTH-PBE-q5 &END KIND &KIND O ELEMENT O BASIS_SET TZVP-MOLOPT-PBE-GTH-q6 POTENTIAL GTH-PBE-q6 &END KIND &KIND Ti ELEMENT Ti BASIS_SET TZVP-MOLOPT-PBE-GTH-q12 POTENTIAL GTH-PBE-q12 &END KIND &CELL CELL_FILE_FORMAT RESTART CELL_FILE_NAME ./1x3x3-bm-mb-corrected-1.restart PERIODIC XZ &END CELL &TOPOLOGY COORD_FILE_FORMAT RESTART COORD_FILE_NAME ./1x3x3-bm-mb-corrected-1.restart &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY &END SUBSYS &DFT BASIS_SET_FILE_NAME /data/antwerpen/209/vsc20925/cp2k/data/BASIS_MOLOPT_UZH POTENTIAL_FILE_NAME /data/antwerpen/209/vsc20925/cp2k/data/GTH_POTENTIALS &QS EPS_DEFAULT 1.0E-12 &END QS &MGRID NGRIDS 5 CUTOFF 1200 REL_CUTOFF 40 &END MGRID &XC &XC_FUNCTIONAL &PBE &END PBE &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE R_CUTOFF 15.0 &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &POISSON POISSON_SOLVER WAVELET PERIODIC XZ &END POISSON &EXT_RESTART RESTART_FILE_NAME 1x3x3-bm-mb-corrected-1.restart &END EXT_RESTART &SCF SCF_GUESS RESTART EPS_SCF 1.0E-7 MAX_SCF 30 &OT PRECONDITIONER FULL_SINGLE_INVERSE MINIMIZER DIIS &END OT &OUTER_SCF MAX_SCF 30 EPS_SCF 1.0E-7 &END OUTER_SCF &PRINT &RESTART SILENT &END RESTART &END PRINT &END SCF &END DFT &PRINT &FORCES SILENT &END FORCES &END PRINT &END FORCE_EVAL &MOTION &GEO_OPT TYPE MINIMIZATION MAX_DR 1.0E-03 MAX_FORCE 1.5E-04 RMS_DR 5.0E-04 RMS_FORCE 1.0E-04 MAX_ITER 500 OPTIMIZER BFGS &END GEO_OPT &CONSTRAINT &FIXED_ATOMS LIST 1..36 &END FIXED_ATOMS &END CONSTRAINT &PRINT &TRAJECTORY SILENT FORMAT PDB FILENAME 1x3x3-bm-mb-corrected-1-geo_opt.pdb &E_DENSITY_CUBE STRIDE 1 1 1 &END E_DENSITY_CUBE &END TRAJECTORY &RESTART SILENT &END RESTART &END PRINT &END MOTION </div><div> </div><div>Any help?</div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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