mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
64 lines
1.2 KiB
Text
64 lines
1.2 KiB
Text
&GLOBAL
|
|
PRINT_LEVEL low
|
|
PROJECT Ne-LDA-e_range
|
|
RUN_TYPE ENERGY
|
|
&END GLOBAL
|
|
|
|
&FORCE_EVAL
|
|
&DFT
|
|
AUTO_BASIS RI_XAS MEDIUM
|
|
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
|
|
POTENTIAL_FILE_NAME POTENTIAL
|
|
&POISSON
|
|
PERIODIC NONE
|
|
POISSON_SOLVER MT
|
|
&END POISSON
|
|
&QS
|
|
METHOD GAPW
|
|
&END QS
|
|
&XC
|
|
&XC_FUNCTIONAL PADE
|
|
&END XC_FUNCTIONAL
|
|
&END XC
|
|
&END DFT
|
|
&PROPERTIES
|
|
&RIXS
|
|
&TDDFPT
|
|
KERNEL FULL
|
|
MAX_ITER 5
|
|
NSTATES 3
|
|
&END TDDFPT
|
|
&XAS_TDP
|
|
ENERGY_RANGE 40.0
|
|
GRID Ne 150 250
|
|
TDA T
|
|
&DONOR_STATES
|
|
ATOM_LIST 1
|
|
DEFINE_EXCITED BY_INDEX
|
|
N_SEARCH 1
|
|
STATE_TYPES 1s
|
|
&END DONOR_STATES
|
|
&KERNEL
|
|
RI_REGION 2
|
|
&XC_FUNCTIONAL
|
|
&LDA_XC_TETER93
|
|
&END LDA_XC_TETER93
|
|
&END XC_FUNCTIONAL
|
|
&END KERNEL
|
|
&END XAS_TDP
|
|
&END RIXS
|
|
&END PROPERTIES
|
|
&SUBSYS
|
|
&CELL
|
|
ABC 5.0 5.0 5.0
|
|
PERIODIC NONE
|
|
&END CELL
|
|
&COORD
|
|
Ne 2.5 2.5 2.5
|
|
&END COORD
|
|
&KIND Ne
|
|
BASIS_SET aug-cc-pVDZ
|
|
POTENTIAL ALL
|
|
&END KIND
|
|
&END SUBSYS
|
|
&END FORCE_EVAL
|