[CP2K-user] [CP2K:20859] ALMO_EDA output issue
khaled jaradat
ktjaradat06 at gmail.com
Tue Nov 5 14:48:18 UTC 2024
Hello,
I am performing ALMO_EDA calculations, the job finishes successfully but
the EDA output files are not generated!
attached is my inp file, if anyone have faced this issue and resolved > I
would apreciate it very much if you help with that
thanks to all
KJ
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&GLOBAL
PROJECT crystal_ALMO_EDA
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME /scratch/c_ccmd/GroupBin/cp2k/data/BASIS_MOLOPT
POTENTIAL_FILE_NAME /scratch/c_ccmd/GroupBin/cp2k/data/GTH_POTENTIALS
&ALMO_SCF
ALMO_ALGORITHM DIAG
ALMO_SCF_GUESS MOLECULAR
DELOCALIZE_METHOD XALMO_X
EPS_FILTER 1.0E-8
XALMO_R_CUTOFF_FACTOR 1.4
&ALMO_OPTIMIZER_DIIS
EPS_ERROR 5.0E-4
MAX_ITER 10
N_DIIS 5
&END ALMO_OPTIMIZER_DIIS
&ANALYSIS T
FROZEN_MO_ENERGY_TERM SUBLATTICE
&PRINT
&ALMO_EDA_CT
FILENAME ct_energy_terms
&END ALMO_EDA_CT
&ALMO_CTA
FILENAME charge_terms
&END ALMO_CTA
&END PRINT
&END ANALYSIS
&XALMO_OPTIMIZER_PCG
CONJUGATOR DAI_YUAN
EPS_ERROR 5.0E-4
LIN_SEARCH_EPS_ERROR 0.1
LIN_SEARCH_STEP_SIZE_GUESS 0.5
MAX_ITER 100
MAX_ITER_OUTER_LOOP 0
&END XALMO_OPTIMIZER_PCG
&END ALMO_SCF
&MGRID
NGRIDS 4
CUTOFF 400.0
REL_CUTOFF 40.0
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
METHOD GPW
&END QS
&SCF
MAX_SCF 2000
EPS_SCF 1.0E-06
SCF_GUESS RESTART
&OT T
MINIMIZER DIIS
SAFE_DIIS T
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF T
EPS_SCF 9.9999999999999995E-08
MAX_SCF 10
&END OUTER_SCF
&PRINT
&RESTART SILENT
BACKUP_COPIES 2
&EACH
GEO_OPT 2000
&END EACH
&END RESTART
&END PRINT
&END SCF
&XC
DENSITY_CUTOFF 1.0E-10
GRADIENT_CUTOFF 1.0E-10
TAU_CUTOFF 1.0E-10
&XC_GRID
XC_SMOOTH_RHO NN50
XC_DERIV NN50_SMOOTH
&END XC_GRID
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
R_CUTOFF 14.0
TYPE DFTD3
PARAMETER_FILE_NAME dftd3.dat
EPS_CN 1.0E-7
D3_SCALING 1.0 0.872 0.514
CALCULATE_C9_TERM F
LONG_RANGE_CORRECTION T
VERBOSE_OUTPUT T
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&POISSON
POISSON_SOLVER PERIODIC
PERIODIC XYZ
&END POISSON
&END DFT
&SUBSYS
&END SUBSYS
&END FORCE_EVAL
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