[CP2K-user] [CP2K:19425] Re: Inputfile

[Marcella Iannuzzi]

Dear ...

the section 
   &EXT_RESTART
      RESTART_FILE_NAME 1x3x3-bm-mb-corrected-1.restart
    &END EXT_RESTART
is in the wrong place

Regards
Marcella


On Tuesday, October 24, 2023 at 11:51:25 PM UTC+2 Vincent wrote:

> 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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