[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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