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dft-common-params.inc
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dft-common-params.inc
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&DFT
@IF ( ${BECKE_ACTIVE} == TRUE )
@include becke_qs.inc
@ENDIF
@IF ( ${BECKE_ACTIVE} == FALSE )
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
@ENDIF
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
@IF ( ${RESTART_WFN} == TRUE )
WFN_RESTART_FILE_NAME ${WFN_FILE}
@ENDIF
LSD
CHARGE ${CHARGE}
&MGRID
CUTOFF 100
NGRIDS 5
&END MGRID
&SCF
@IF ( ${RESTART_WFN} == TRUE )
SCF_GUESS RESTART
@ENDIF
@IF ( ${RESTART_WFN} == FALSE )
SCF_GUESS ATOMIC
@ENDIF
EPS_SCF 1.0E-5
CHOLESKY INVERSE_DBCSR
MAX_SCF 20
&OT ON
! DIIS convergence might not be constant with different mpiranks => use CG
MINIMIZER CG
PRECONDITIONER FULL_ALL
ALGORITHM IRAC
&END OT
&OUTER_SCF ON
EPS_SCF 1.0E-5
MAX_SCF 2
&END
&PRINT
&RESTART
FILENAME ./${PROJECT_NAME}
BACKUP_COPIES 0
COMMON_ITERATION_LEVELS 1
&EACH
JUST_ENERGY ${WRITE_WFN}
QS_SCF 0
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2
XC_SMOOTH_RHO NONE
&END XC_GRID
&END XC
&PRINT
&MULLIKEN OFF
&END MULLIKEN
&HIRSHFELD OFF
&END HIRSHFELD
@IF ( ${WRITE_CUBE} == TRUE )
&E_DENSITY_CUBE ON
STRIDE 1 1 1
&END E_DENSITY_CUBE
@ENDIF
&END PRINT
&END DFT
&PRINT
&FORCES ON
&END
&END