[CP2K-user] [CP2K:18318] PBE0/ADMM single point error - Automatic basis set generation not activated
Quentin Pessemesse
q.pessemesse at gmail.com
Fri Jan 13 13:34:22 UTC 2023
Hello,
I am trying to run a single point with a hybrid functional and the ADMM
method. When i use ADMM with AUX_FIT basis sets, I get this error:
Automatic basis set generation not activated
I do not want to generate any basis set basis sets, not generate them so I
do not know how to proceed. Could anyone please help me ? Below is the
FORCE_EVAL section of my input.
Best,
Quentin P.
Univ Lyon 1
&FORCE_EVAL
METHOD QS
&DFT
LSD
BASIS_SET_FILE_NAME ${BASIS_FILE}
BASIS_SET_FILE_NAME ./BASIS_ADMM_PBE0
POTENTIAL_FILE_NAME ${POTENTIAL_FILE}
RESTART_FILE_NAME ./${PROJECT}-PBE-RESTART.wfn
CHARGE ${CHARGE}
MULTIPLICITY ${MULTIPLICITY}
&MGRID
NGRIDS ${PW_NG}
CUTOFF ${PW_CUTOFF}
REL_CUTOFF ${PW_REL_CUTOFF}
&END MGRID
&QS
EPS_DEFAULT ${EPS_DEF}
EPS_PGF_ORB 1.0E-32
EXTRAPOLATION ${EXTRAPOLATION}
EXTRAPOLATION_ORDER ${EXTRAPOLATION_ORDER}
&END QS
&SCF
SCF_GUESS ${GUESS}
EPS_SCF ${EPSSCF}
MAX_SCF ${MAX_SCF_IN}
ADDED_MOS ${ADDED_MOS}
CHOLESKY INVERSE
@if ${SMEAR_MIX_YN} == 1
&SMEAR
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] ${MD_T}
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.04
BETA 1.5
NBROYDEN 8
&END
@endif
&PRINT
&RESTART
&EACH
QS_SCF 50
&END
ADD_LAST NUMERIC
&END
&END
&END SCF
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BLOCKED_PROJECTION
ADMM_PURIFICATION_METHOD NONE
&END AUXILIARY_DENSITY_MATRIX_METHOD
&XC
&XC_FUNCTIONAL PBE0
&PBE
SCALE_X 0.75 #75 % GGA Exchange
SCALE_C 1.0 #100 % GGA Correlation
PARAMETRIZATION REVPBE
&END PBE
&END XC_FUNCTIONAL
&HF
FRACTION 0.25 #25 % HF Exchange
&SCREENING
EPS_SCHWARZ 1.0E-6 #Ignore contributions smaller than 1.0E-6
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&MEMORY
MAX_MEMORY 3500
EPS_STORAGE_SCALING 0.1
&END MEMORY
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 9.0
T_C_G_DATA ./t_c_g.dat
&END INTERACTION_POTENTIAL
&END HF
&XC_GRID
XC_SMOOTH_RHO NN50
XC_DERIV NN50_SMOOTH
&END
@if ${D3_YN} == 1
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
CALCULATE_C9_TERM .FALSE.
REFERENCE_C9_TERM .TRUE.
PARAMETER_FILE_NAME ./dftd3.dat
REFERENCE_FUNCTIONAL PBE0
R_CUTOFF [angstrom] 24.
EPS_CN 1.0E-6
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
@endif
&END XC
&END DFT
&SUBSYS
&CELL
ABC ${CELL_SIZE_XYZ}
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&TOPOLOGY
COORD_FILE_NAME ${PROJECT}.xyz
COORDINATE XYZ
CONNECTIVITY OFF
&END TOPOLOGY
&KIND Ni
BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q18
BASIS_SET AUX_FIT admm-dzp-q18
POTENTIAL GTH-PBE0-q18
&END KIND
&KIND C
BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q4
BASIS_SET AUX-FIT admm-dzp-q4
POTENTIAL GTH-PBE0-q4
&END KIND
&KIND N
BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q5
BASIS_SET AUX-FIT admm-dzp-q5
POTENTIAL GTH-PBE0-q5
&END KIND
&KIND H
BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q1
BASIS_SET AUX-FIT admm-dzp-q1
POTENTIAL GTH-PBE0-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL
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