[CP2K-user] [CP2K:19426] Re: Inputfile

[Vincent]

It should be in the &DFT section if I am not mistaken?

Op woensdag 25 oktober 2023 om 09:48:04 UTC+2 schreef 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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