# -*-shell-script-*-
# Germanium bulk, lattice constant and cohesive energy
#setnolog
setoverwrite
dirname = runs/sige-meam
#------------------------------------------------------------
#Read in MEAM potential
meamfile = "/home/caiwei/Codes/MD++/Fortran/MEAM-Baskes/meamf"
meafile  = "/home/caiwei/Codes/MD++/Fortran/MEAM-Baskes/meafile_Si_Ge"
ntypes = 2  ename0 = "Siz  " ename1 = "Ge   " #leave spaces to be compatible with fortran
rcut = 6.0  kode0 = "library"
readMEAM
#
#------------------------------------------------------------
# Create Perfect Lattice Configuration
#
latticestructure = zinc-blende
latticeconst = 5.537949 #(A) for Ge
makecnspec = [ 1 0 0  4
               0 1 0  4
               0 0 1  4 ]
nspecies = 2 

#makecrystal

makecrystal input = [ 1 1 -0.003 ] shiftbox eval
makecrystal input = [ 1 1 -0.002 ] shiftbox eval
makecrystal input = [ 1 1 -0.001 ] shiftbox eval
makecrystal input = [ 1 1  0.000 ] shiftbox eval
makecrystal input = [ 1 1  0.001 ] shiftbox eval
makecrystal input = [ 1 1  0.002 ] shiftbox eval
makecrystal input = [ 1 1  0.003 ] shiftbox eval


#------------------------------------------------------------
#Conjugate-Gradient relaxation
#conj_ftol = 1e-6 conj_itmax = 1000 conj_fevalmax = 1000
#conj_fixbox = 0 
#eval relax eval

quit
