cp2k/DAVIDE/Davide.popt

-#
-# module load openmpi cuda blas lapack 
-#
-#
-
-CC       = gcc
-CPP      =
-FC       = mpif90
-LD       = mpif90
-AR       = ar -r
-
-CPPFLAGS = 
-
-DFLAGS   = -D__FFTW3 \
-           -D__LIBINT \
-           -D__LIBXC \
-	   -D__parallel \
-           -D__SCALAPACK
-
-SCALAPACK_LIB = /davide/home/userexternal/$USER/scalapack/scalapack
-LIBINT_HOME = /davide/home/userexternal/$USER/cp2k/libs/libint/1.1.4
-LIBXC_HOME = /davide/home/userexternal/$USER/cp2k/libs/libxc/4.1.1
-FFTW_HOME = /davide/home/userexternal/$USER/fftw/3.3.8
-FFTW_INC = $(FFTW_HOME)/include
-FFTW_LIB = $(FFTW_HOME)/lib
-
-FCFLAGS  = $(DFLAGS) -O3 -ffast-math -ffree-form -funroll-loops -mcpu=power8\
-           -I$(FFTW_INC) -I$(LIBINT_HOME)/include -I$(LIBXC_HOME)/include
-
-LDFLAGS  = $(FCFLAGS) #-Wl,--start-group #-static
-
-#LIBS     = -L$(SCALAPACK_LIB) -lscalapack\
-#           -L$(LAPACK_LIB) -llapack\
-#           -L$(BLAS_LIB) -lblas\
-#	   -L$(FFTW_LIB) -lfftw3\
-#           -L$(FFTW_LIB) -lfftw3_threads\
-#           -L$(LIBINT_HOME)/lib -lderiv\
-#           -L$(LIBINT_HOME)/lib -lint\
-#           -L$(LIBINT_HOME)/lib -lr12\
-#           -L$(LIBXC_HOME)/lib -lxcf03\
-#           -L$(LIBXC_HOME)/lib -lxc
-
-LIBS     = $(SCALAPACK_LIB)/libscalapack.a\
-           $(LAPACK_LIB)/liblapack.a\
-           $(BLAS_LIB)/libblas.a\
-           $(FFTW_LIB)/libfftw3.a\
-           $(FFTW_LIB)/libfftw3_threads.a\
-           $(LIBINT_HOME)/lib/libderiv.a\
-           $(LIBINT_HOME)/lib/libint.a\
-           $(LIBINT_HOME)/lib/libr12.a\
-           $(LIBXC_HOME)/lib/libxcf03.a\
-           $(LIBXC_HOME)/lib/libxc.a\
-            -ldl\
-#           -Wl,--end-group
\ No newline at end of file

cp2k/DAVIDE/fftw.md

-```
-module load gnu
-./configure --prefix=/homeb/prcdeep/prdeep04/fftw/3.3.8 CFLAGS="-O3 -mcpu=power8"
-make
-make install
-make clean
-./configure --prefix=/homeb/prcdeep/prdeep04/fftw/3.3.8 CFLAGS="-O3 -mcpu=power8" --enable-threads
-make 
-make install
-```

cp2k/DAVIDE/libint.md

-```
-module load gnu
-export CC=gcc
-export CXX=g++
-CFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -mcpu=power8 -ffast-math"
-CXXFLAGS=$CFLAGS
-./configure --build=ppc64le-linux --prefix=/davide/home/userexternal/$USER/cp2k/libs/libint/1.1.4 --with-cc-optflags="${CFLAGS}" --with-cxx-optflags="${CXXFLAGS}"
-make
-make install
-```

cp2k/DAVIDE/libxc.md

-```
-module load gnu
-./configure --build=ppc64le CFLAGS="-mcpu=power8" --prefix=/davide/home/userexternal/$USER/cp2k/libs/libxc/4.1.1
-make 
-make install
-```

cp2k/DEEP-SDV/DEEP-SDV.psmp

-#
-## export MODULEPATH=/usr/local/modulefiles/MISC:$MODULEPATH
-## module load parastation/5.2.0-1 
-## export MKLROOT=/usr/local/intel/compilers_and_libraries_2018.0.128/linux/mkl
-## export LD_LIBRARY_PATH=${MKLROOT}/lib
-#
-### module load Intel/2018.2.199-GCC-5.5.0 ParaStationMPI/5.2.1-1 imkl/2018.2.199 
-#
-##### export MODULEPATH=/usr/local/software/haswell/Stages/2018a/modules/all/Compiler/mpi/intel/2018.2.199-GCC-5.5.0/:$MODULEPATH
-##### module load ParaStationMPI/5.2.1-1
-
-
-CC          = gcc
-CPP         = 
-FC          = mpif90
-LD          = mpif90
-AR          = ar -r
-FFTW_LIB    = /p/home/jusers/$USER/deep/fftw/3.3.8/lib
-FFTW_INC    = /p/home/jusers/$USER/deep/fftw/3.3.8/include
-LIB_DIR	    = $(HOME)/cp2k/libs/
-LIBINT_INC  = $(LIB_DIR)/libint/1.1.4/include
-LIBINT_LIB  = $(LIB_DIR)/libint/1.1.4/lib
-LIBXC_INC   = $(LIB_DIR)/libxc/4.2.3/include
-LIBXC_LIB   = $(LIB_DIR)/libxc/4.2.3/lib
-
-DFLAGS      =  -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC -D__parallel -D__SCALAPACK       #-D__HAS_NO_SHARED_GLIBC
-CPPFLAGS    =
-
-FCFLAGS     = $(DFLAGS) -O3 -ffast-math -ffree-form -ffree-line-length-none\
-              -fopenmp -ftree-vectorize -funroll-loops -march=core-avx2\
-	      -m64\
-              -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I${MKLROOT}/include
-
-LDFLAGS     = $(FCFLAGS)   #-static
-
-LIBS	    =  $(FFTW_LIB)/libfftw3.a\
-               $(FFTW_LIB)/libfftw3_threads.a\
-	       -L$(MKLROOT)/lib/intel64\
-	       -Wl,--no-as-needed\
-	       -lmkl_scalapack_lp64\
-	       -lmkl_gf_lp64\
-	       -lmkl_sequential\
-	       -lmkl_core\
-	       -lmkl_blacs_intelmpi_lp64\
-	       -lpthread -lm -ldl\
-	       $(LIBXC_LIB)/libxcf03.a\
-	       $(LIBXC_LIB)/libxc.a\
-               $(LIBINT_LIB)/libderiv.a\
-               $(LIBINT_LIB)/libint.a
-
-
-

cp2k/DEEP-SDV/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/DEEP-SDV/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/DEEP-SDV/LiH-HFX/input_bulk_HFX_3-12MPI.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 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

cp2k/DEEP-SDV/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/DEEP-SDV/LiH-HFX/input_bulk_HFX_3-24MPI.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 4000
-          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/DEEP-SDV/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/DEEP-SDV/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/DEEP-SDV/LiH-HFX/input_bulk_HFX_3-6MPI.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  16000
-          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/DEEP-SDV/fftw.md

-```
-CC=gcc  
-CXX=g++
-./configure --prefix=/p/home/jusers/$USER/deep/fftw/3.3.8 CC=gcc CFLAGS="-march=core-avx2 -O3" --enable-avx2 
-make
-make install
-```
\ No newline at end of file

cp2k/DEEP-SDV/libint.md

-```
-CC=gcc  
-CXX=g++
-CFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=core-avx2 -ffast-math"
-CXXFLAGS=$CFLAGS
-./configure --prefix=/path/to/desired/install/location --with-cc-optflags="$CFLAGS" --with-cxx-optflags="$CXXFLAGS" 
-make
-make install
-```

cp2k/DEEP-SDV/libxc.md

-```
-CC=gcc  
-CXX=g++
-./configure CFLAGS="-march=core-avx2" --prefix=/p/home/jusers/$USER/deep/cp2k/libs/libxc/4.2.3
-make
-make install
-```
\ No newline at end of file

cp2k/Dibona/Dibona.psmp

-#
-# module load openmpi3.1.2/gnu8 
-#
-
-CC          = gcc
-CPP         =
-FC          = mpif90
-LD          = mpif90
-AR          = ar -r
-FFTW_DIR    = /dibona_home_nfs/$USER/fftw/3.3.8
-FFTW_LIB    = $(FFTW_DIR)/lib
-FFTW_INC    = $(FFTW_DIR)/include
-ARMPL_DIR   = /opt/arm/armpl-19.0.0_ThunderX2CN99_RHEL-7_gcc_8.2.0_aarch64-linux/
-ARMPL_INC   = $(ARMPL_DIR)/include
-ARMPL_LIB   = $(ARMPL_DIR)/lib
-LIB_DIR	    = $(HOME)/libs
-LIBINT_INC  = $(LIB_DIR)/libint/1.1.4/include
-LIBINT_LIB  = $(LIB_DIR)/libint/1.1.4/lib
-LIBXC_INC   = $(LIB_DIR)/libxc/4.2.3/include
-LIBXC_LIB   = $(LIB_DIR)/libxc/4.2.3/lib
-SCALAPACK_DIR = /dibona_home_nfs/$USER/scalapack/scalapack-2.0.2
-
-DFLAGS      = -D__FFTW3 -D__LIBINT -D__LIBXC -D__parallel -D__SCALAPACK 
-
-CPPFLAGS    =
-FCFLAGS     = $(DFLAGS) -O3 -ffast-math -ffree-form -ffree-line-length-none\
-	      -fopenmp -ftree-vectorize -funroll-loops -march=armv8.1-a\
-	      -mcpu=thunderx2t99 -mtune=thunderx2t99\
-	      -ffp-contract=fast\
-              -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(ARMPL_INC)
-
-LDFLAGS     = $(FCFLAGS) #-static
-
-
-LIBS        = $(FFTW_LIB)/libfftw3.a\
-              $(FFTW_LIB)/libfftw3_threads.a\
-              $(SCALAPACK_DIR)/libscalapack.a\
-              $(ARMPL_LIB)/libarmpl_lp64.a\
-	      $(LIBXC_LIB)/libxcf03.a\
-	      $(LIBXC_LIB)/libxc.a\
-              $(LIBINT_LIB)/libderiv.a\
-              $(LIBINT_LIB)/libint.a
-

cp2k/Dibona/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/Dibona/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/Dibona/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