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&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_OPT
POTENTIAL_FILE_NAME ./POTENTIAL
&PRINT
&BASIS_MOLOPT_QUANTITIES
&END BASIS_MOLOPT_QUANTITIES
&END
&MGRID
CUTOFF 300
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-16
EPS_FILTER_MATRIX 0.0e0
&END QS
&SCF
EPS_SCF 1.0E-7
MAX_SCF 10
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
&END
&OUTER_SCF
EPS_SCF 1.0E-7
MAX_SCF 10
&END
&END SCF
&XC
&XC_FUNCTIONAL
&BECKE88
&END
&END XC_FUNCTIONAL
&END
&END DFT
&SUBSYS
&CELL
ABC 12.252 12.252 12.252
&END CELL
&COORD
Li 0 0 0
Li 2.042 2.042 0
Li 2.042 0 2.042
Li 0 2.042 2.042
H 0 2.042 0
H 0 0 2.042
H 2.042 0 0
H 2.042 2.042 2.042
Li 0 0 4.084
Li 2.042 2.042 4.084
Li 2.042 0 6.126
Li 0 2.042 6.126
H 0 2.042 4.084
H 0 0 6.126
H 2.042 0 4.084
H 2.042 2.042 6.126
Li 0 0 8.168
Li 2.042 2.042 8.168
Li 2.042 0 10.21
Li 0 2.042 10.21
H 0 2.042 8.168
H 0 0 10.21
H 2.042 0 8.168
H 2.042 2.042 10.21
Li 0 4.084 0
Li 2.042 6.126 0
Li 2.042 4.084 2.042
Li 0 6.126 2.042
H 0 6.126 0
H 0 4.084 2.042
H 2.042 4.084 0
H 2.042 6.126 2.042
Li 0 4.084 4.084
Li 2.042 6.126 4.084
Li 2.042 4.084 6.126
Li 0 6.126 6.126
H 0 6.126 4.084
H 0 4.084 6.126
H 2.042 4.084 4.084
H 2.042 6.126 6.126
Li 0 4.084 8.168
Li 2.042 6.126 8.168
Li 2.042 4.084 10.21
Li 0 6.126 10.21
H 0 6.126 8.168
H 0 4.084 10.21
H 2.042 4.084 8.168
H 2.042 6.126 10.21
Li 0 8.168 0
Li 2.042 10.21 0
Li 2.042 8.168 2.042
Li 0 10.21 2.042
H 0 10.21 0
H 0 8.168 2.042
H 2.042 8.168 0
H 2.042 10.21 2.042
Li 0 8.168 4.084
Li 2.042 10.21 4.084
Li 2.042 8.168 6.126
Li 0 10.21 6.126
H 0 10.21 4.084
H 0 8.168 6.126
H 2.042 8.168 4.084
H 2.042 10.21 6.126
Li 0 8.168 8.168
Li 2.042 10.21 8.168
Li 2.042 8.168 10.21
Li 0 10.21 10.21
H 0 10.21 8.168
H 0 8.168 10.21
H 2.042 8.168 8.168
H 2.042 10.21 10.21
Li 4.084 0 0
Li 6.126 2.042 0
Li 6.126 0 2.042
Li 4.084 2.042 2.042
H 4.084 2.042 0
H 4.084 0 2.042
H 6.126 0 0
H 6.126 2.042 2.042
Li 4.084 0 4.084
Li 6.126 2.042 4.084
Li 6.126 0 6.126
Li 4.084 2.042 6.126
H 4.084 2.042 4.084
H 4.084 0 6.126
H 6.126 0 4.084
H 6.126 2.042 6.126
Li 4.084 0 8.168
Li 6.126 2.042 8.168
Li 6.126 0 10.21
Li 4.084 2.042 10.21
H 4.084 2.042 8.168
H 4.084 0 10.21
H 6.126 0 8.168
H 6.126 2.042 10.21
Li 4.084 4.084 0
Li 6.126 6.126 0
Li 6.126 4.084 2.042
Li 4.084 6.126 2.042
H 4.084 6.126 0
H 4.084 4.084 2.042
H 6.126 4.084 0
H 6.126 6.126 2.042
Li 4.084 4.084 4.084
Li 6.126 6.126 4.084
Li 6.126 4.084 6.126
Li 4.084 6.126 6.126
H 4.084 6.126 4.084
H 4.084 4.084 6.126
H 6.126 4.084 4.084
H 6.126 6.126 6.126
Li 4.084 4.084 8.168
Li 6.126 6.126 8.168
Li 6.126 4.084 10.21
Li 4.084 6.126 10.21
H 4.084 6.126 8.168
H 4.084 4.084 10.21
H 6.126 4.084 8.168
H 6.126 6.126 10.21
Li 4.084 8.168 0
Li 6.126 10.21 0
Li 6.126 8.168 2.042
Li 4.084 10.21 2.042
H 4.084 10.21 0
H 4.084 8.168 2.042
H 6.126 8.168 0
H 6.126 10.21 2.042
Li 4.084 8.168 4.084
Li 6.126 10.21 4.084
Li 6.126 8.168 6.126
Li 4.084 10.21 6.126
H 4.084 10.21 4.084
H 4.084 8.168 6.126
H 6.126 8.168 4.084
H 6.126 10.21 6.126
Li 4.084 8.168 8.168
Li 6.126 10.21 8.168
Li 6.126 8.168 10.21
Li 4.084 10.21 10.21
H 4.084 10.21 8.168
H 4.084 8.168 10.21
H 6.126 8.168 8.168
H 6.126 10.21 10.21
Li 8.168 0 0
Li 10.21 2.042 0
Li 10.21 0 2.042
Li 8.168 2.042 2.042
H 8.168 2.042 0
H 8.168 0 2.042
H 10.21 0 0
H 10.21 2.042 2.042
Li 8.168 0 4.084
Li 10.21 2.042 4.084
Li 10.21 0 6.126
Li 8.168 2.042 6.126
H 8.168 2.042 4.084
H 8.168 0 6.126
H 10.21 0 4.084
H 10.21 2.042 6.126
Li 8.168 0 8.168
Li 10.21 2.042 8.168
Li 10.21 0 10.21
Li 8.168 2.042 10.21
H 8.168 2.042 8.168
H 8.168 0 10.21
H 10.21 0 8.168
H 10.21 2.042 10.21
Li 8.168 4.084 0
Li 10.21 6.126 0
Li 10.21 4.084 2.042
Li 8.168 6.126 2.042
H 8.168 6.126 0
H 8.168 4.084 2.042
H 10.21 4.084 0
H 10.21 6.126 2.042
Li 8.168 4.084 4.084
Li 10.21 6.126 4.084
Li 10.21 4.084 6.126
Li 8.168 6.126 6.126
H 8.168 6.126 4.084
H 8.168 4.084 6.126
H 10.21 4.084 4.084
H 10.21 6.126 6.126
Li 8.168 4.084 8.168
Li 10.21 6.126 8.168
Li 10.21 4.084 10.21
Li 8.168 6.126 10.21
H 8.168 6.126 8.168
H 8.168 4.084 10.21
H 10.21 4.084 8.168
H 10.21 6.126 10.21
Li 8.168 8.168 0
Li 10.21 10.21 0
Li 10.21 8.168 2.042
Li 8.168 10.21 2.042
H 8.168 10.21 0
H 8.168 8.168 2.042
H 10.21 8.168 0
H 10.21 10.21 2.042
Li 8.168 8.168 4.084
Li 10.21 10.21 4.084
Li 10.21 8.168 6.126
Li 8.168 10.21 6.126
H 8.168 10.21 4.084
H 8.168 8.168 6.126
H 10.21 8.168 4.084
H 10.21 10.21 6.126
Li 8.168 8.168 8.168
Li 10.21 10.21 8.168
Li 10.21 8.168 10.21
Li 8.168 10.21 10.21
H 8.168 10.21 8.168
H 8.168 8.168 10.21
H 10.21 8.168 8.168
H 10.21 10.21 10.21
&END COORD
&KIND H
BASIS_SET OPT1
POTENTIAL ALL
&END KIND
&KIND Li
BASIS_SET OPT1
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT LiH_bulk_3
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
FLUSH_SHOULD_FLUSH
&END GLOBAL