[CP2K-user] [CP2K:19427] Re: Inputfile

[Marcella Iannuzzi]

no

On Wednesday, October 25, 2023 at 2:28:37 PM UTC+2 Vincent wrote:

> 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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