# -*-shell-script-*-
# Germanium bulk, lattice constant and cohesive energy
#setnolog
setoverwrite
dirname = runs/ge-meam
#------------------------------------------------------------
#Read in MEAM potential
meamfile = "/home/caiwei/Codes/MD++/Fortran/MEAM-Baskes/meamf"
ntypes = 1  ename0 = "Ge   " #leave spaces to be compatible with fortran
rcut = 6  kode0 = "library"
readMEAM
#--------------------------------------------
# Create Perfect Lattice Configuration
#
latticestructure = diamond-cubic
latticeconst = 5.6575 #(A) for Ge
makecnspec = [ 1 1 0  4
              -1 1 0  4
               0 0 1  4 ]
makecrystal

#Conjugate-Gradient relaxation
conj_ftol = 1e-6 conj_fevalmax = 1000  conj_fixbox = 0
conj_fixboxvec = [ 0 1 1
                   1 0 1
                   1 1 0 ]

#find equilibrium box size
relax

#save and fix box size
saveH  conj_fixbox = 1

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

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

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


quit
