#CPQA DEPENDS input_bulk_B88_3.inp

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ./BASIS_OPT
    POTENTIAL_FILE_NAME ./POTENTIAL
    WFN_RESTART_FILE_NAME B88.wfn
    &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-6
      MAX_SCF 1
      SCF_GUESS RESTART
      &OT
         PRECONDITIONER FULL_ALL
      &END
      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-9
          EPS_SCHWARZ_FORCES 1.0E-9
          SCREEN_ON_INITIAL_P T
          SCREEN_P_FORCES T
        &END
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE TRUNCATED
          CUTOFF_RADIUS 6
          T_C_G_DATA ./t_c_g.dat
        &END
        &MEMORY
          MAX_MEMORY 8000
          EPS_STORAGE_SCALING 0.1
        &END
      &END
    &END XC
  &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
  &TIMINGS
    THRESHOLD 0.000000000001
  &END
&END GLOBAL
&MOTION
 &MD
   TEMPERATURE 300
   TIMESTEP 0.5
   STEPS    5
 &END
&END