cp2k/Dibona/LiH-HFX/input_bulk_HFX_3-1MPI.inp

-#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 96000
-          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

cp2k/Dibona/LiH-HFX/input_bulk_HFX_3-2MPI.inp

-#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 48000
-          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

cp2k/Dibona/LiH-HFX/input_bulk_HFX_3-32MPI.inp

-#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 3000
-          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

cp2k/Dibona/LiH-HFX/input_bulk_HFX_3-4MPI.inp

-#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 24000
-          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

cp2k/Dibona/LiH-HFX/input_bulk_HFX_3-64MPI.inp

-#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 1500
-          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

cp2k/Dibona/LiH-HFX/input_bulk_HFX_3-8MPI.inp

-#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 12000
-          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

cp2k/Dibona/fftw.md

-```
-module load gcc/8.2.0
-./configure --prefix=/dibona_home_nfs/$USER/fftw/3.3.8 CC=gcc CFLAGS="-O3 -march=armv8.1-a -mtune=thunderx2t99 -mcpu=thunderx2t99 -funroll-loops"  
-make -j 16
-make install
-```
\ No newline at end of file

cp2k/Dibona/libint.md

-```
-module load gcc/8.2.0
-CC=gcc  
-CXX=g++
-CFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=armv8.1-a -ffast-math"
-CXXFLAGS=$CFLAGS
-```
-
-Downloaded new configure.guess to allow configure to recognise ARM platform, replacing bin/configure.guess:
-
-<http://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.guess;hb=HEAD>
-
-```
-./configure --prefix=/dibona_home_nfs/$USER/libs/libint/1.1.4 --with-cc-optflags="$CFLAGS" --with-cxx-optflags="$CXXFLAGS"
-make
-make install
-```

cp2k/Dibona/libxc.md

-```
-module load gcc/8.2.0
-./configure CFLAGS="-march=armv8.1-a" --prefix=/dibona_home_nfs/$USER/libs/libxc/4.2.3
-make
-make install
-```
\ No newline at end of file

cp2k/Dibona/scalapack.md

-```
-module load openmpi3.1.2/gnu8
-```
-
-## SLmake.inc:
-```
-CDEFS         = -DAdd_
-FC            = mpif90
-CC            = mpicc 
-NOOPT         = -O0
-FCFLAGS       = -O3 -march=armv8.1-a -mtune=thunderx2t99 -mcpu=thunderx2t99
-CCFLAGS       = -O3 -march=armv8.1-a -mtune=thunderx2t99 -mcpu=thunderx2t99
-FCLOADER      = $(FC)
-CCLOADER      = $(CC)
-FCLOADFLAGS   = $(FCFLAGS)
-CCLOADFLAGS   = $(CCFLAGS)
-ARCH          = ar
-ARCHFLAGS     = cr
-RANLIB        = ranlib
-SCALAPACKLIB  = libscalapack.a
-BLASLIB       = /opt/arm/armpl-19.0.0_ThunderX2CN99_RHEL-7_arm-hpc-compiler_19.0_aarch64-linux/lib/libarmpl_lp64.a 
-LAPACKLIB     = /opt/arm/armpl-19.0.0_ThunderX2CN99_RHEL-7_arm-hpc-compiler_19.0_aarch64-linux/lib/libarmpl_lp64.a
-LIBS          = $(LAPACKLIB) $(BLASLIB)
-
-```
-
-```make -j 32```
\ No newline at end of file

cp2k/Frioul/Frioul.psmp

-#
-# Load Intel 17.0 compilers
-#
-CC = mpiicc
-CPP = 
-FC = mpiifort
-LD = mpiifort
-AR = xiar -r
-
-CPPFLAGS =
-
-DFLAGS = -D__parallel \
-	-D__SCALAPACK \
-	-D__MKL \
-	-D__FFTW3 \
-	-D__LIBINT 
-
-LIBINTROOT = /home/$USER/cp2k/libint/1.1.4/intel/17.0
-
-IFLAGS = -I$(MKLROOT)/include \
-	-I$(MKLROOT)/include/fftw \
-	-I$(LIBINTROOT)/include
-
-FCFLAGS  = -qopenmp -xMIC-AVX512 $(DFLAGS) $(IFLAGS) -O2 -g -traceback -fpp -free
-
-FCFLAGS2  = -qopenmp -xMIC-AVX512 $(DFLAGS) $(IFLAGS) -O0 -g -traceback -fpp -free
-
-CFLAGS = $(DFLAGS) $(IFLAGS)
-
-MKL_LIBS = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
-	-Wl,--start-group \
-	$(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
-	$(MKLROOT)/lib/intel64/libmkl_sequential.a \
-	$(MKLROOT)/lib/intel64/libmkl_core.a \
-	$(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a \
-	-Wl,--end-group \
-	-lpthread -lm 
-
-LIBINT_LIBS = -L$(LIBINTROOT)/lib -lderiv -lint -lstdc++ 
-
-LIBS = $(MKL_LIBS) $(LIBINT_LIBS)
-
-LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main 
-
-LDFLAGS = $(FCFLAGS) -static-intel
-
-
-# Required due to memory leak that occurs if high optimisations are used
-mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
-	$(FC) -c $(FCFLAGS2) $<

cp2k/Frioul/LiH-HFX/BASIS_OPT

-   H OPT2                                                                        
- 12
- 1 0 0 1 1
-    27.463675 1.
- 1 0 0 1 1
-    6.855925825156615 1.
- 1 0 0 1 1
-    1.7679972172969496 1.
- 1 0 0 1 1
-    0.5118184226579885 1.
- 1 0 0 1 1
-    0.2016754773220471 1.
- 1 1 1 1 1
-    2.1240864600000005 1.
- 1 1 1 1 1
-    1.0736811657505927 1.
- 1 1 1 1 1
-    0.5683866184932796 1.
- 1 2 2 1 1
-    0.9283383999999999 1.
- 1 2 2 1 1
-    0.4958300002580446 1.
- 1 3 3 1 1
-    1.207348 1.
-  1  0  0  3  1
-       3079.70000000          0.00023473
-        461.52000000          0.00182450
-        105.06000000          0.00959330
-   Li OPT2                                                                       
- 19
- 1 0 0 1 1
-    1336.0340589999998 1.
- 1 0 0 1 1
-    444.29981699128217 1.
- 1 0 0 1 1
-    147.79701849115634 1.
- 1 0 0 1 1
-    49.209451280132136 1.
- 1 0 0 1 1
-    16.4289566009762 1.
- 1 0 0 1 1
-    5.529399366643602 1.
- 1 0 0 1 1
-    1.9052823706290967 1.
- 1 0 0 1 1
-    0.700258742749093 1.
- 1 0 0 1 1
-    0.29958681484335464 1.
- 1 0 0 1 1
-    0.16636287624379748 1.
- 1 1 1 1 1
-    1.5709110000000002 1.
- 1 1 1 1 1
-    0.7487586392445541 1.
- 1 1 1 1 1
-    0.3861408827552758 1.
- 1 1 1 1 1
-    0.22620503193500366 1.
- 1 2 2 1 1
-    0.7792082 1.
- 1 2 2 1 1
-    0.40789925215656075 1.
- 1 3 3 1 1
-    0.737063 1.
-  1  0  0 3  1
-      70681.00000000          0.00000544    
-      13594.00000000          0.00003328    
-       3100.40000000          0.00019175    
-  1  1  1  2  1
-         28.50000000          0.00036754
-          6.64000000          0.00322359
-   H OPT1
- 7
- 1 0 0 1 1
- 10.803149999999999 1.
- 1 0 0 1 1
- 2.6055222312529733 1.
- 1 0 0 1 1
- 0.6865228134990986 1.
- 1 0 0 1 1
- 0.23730032264884945 1.
- 1 1 1 1 1
- 2.155972 1.
- 1 1 1 1 1
- 1.0857651842749134 1.
- 1 2 2 1 1
- 1.0611532000000001 1.
-   Li OPT1
- 13
- 1 0 0 1 1
- 771.2361000000001 1.
- 1 0 0 1 1
- 225.91017430581485 1.
- 1 0 0 1 1
- 66.22352193085302 1.
- 1 0 0 1 1
- 19.462812884677934 1.
- 1 0 0 1 1
- 5.769972074371827 1.
- 1 0 0 1 1
- 1.760326085658556 1.
- 1 0 0 1 1
- 0.5861898214946101 1.
- 1 0 0 1 1
- 0.2423699504372975 1.
- 1 0 0 1 1
- 0.14168989536886728 1.
- 1 1 1 1 1
- 0.6572392 1.
- 1 1 1 1 1
- 0.4007350544328856 1.
- 1 1 1 1 1
- 0.26230296247060625 1.
- 1 2 2 1 1
- 0.9706849 1.

cp2k/Frioul/LiH-HFX/input_bulk_B88_3.inp

-&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

cp2k/Frioul/LiH-HFX/input_bulk_HFX_3-16MPI.inp

-#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 6000
-          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

cp2k/Frioul/LiH-HFX/input_bulk_HFX_3-1MPI.inp

-#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 96000
-          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

cp2k/Frioul/LiH-HFX/input_bulk_HFX_3-2MPI.inp

-#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 48000
-          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

cp2k/Frioul/LiH-HFX/input_bulk_HFX_3-32MPI.inp

-#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 3000
-          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

cp2k/Frioul/LiH-HFX/input_bulk_HFX_3-4MPI.inp

-#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 24000
-          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

cp2k/Frioul/LiH-HFX/input_bulk_HFX_3-64MPI.inp

-#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 1500
-          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