[CP2K-user] [CP2K:19424] Inputfile

Vincent student20184268 at gmail.com
Tue Oct 24 21:51:24 UTC 2023


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.

The error I keep getting is shown below:

ERROR: invalid value for enumeration:RESTART

My input file is also given below.


&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

Any help?

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