# -*-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 = 5.5379 #(A) for Ge
makecnspec = [ 1 0 0  4
               0 1 0  4
               0 0 1  4 ]
nspecies = 2 
makecrystal
#latticeconst = 5.533 makecrystal eval
#latticeconst = 5.534 makecrystal eval
#latticeconst = 5.535 makecrystal eval
#latticeconst = 5.536 makecrystal eval
#latticeconst = 5.537 makecrystal eval
#latticeconst = 5.538 makecrystal eval
#latticeconst = 5.539 makecrystal eval
#latticeconst = 5.540 makecrystal eval
#latticeconst = 5.541 makecrystal eval
#latticeconst = 5.542 makecrystal eval
#latticeconst = 5.543 makecrystal eval
#
#quit
#--------------------------------------------
# Plot Configuration
#
atomradius = [ 0.8 0.5 ] bondradius = 0.3 
win_width = 500 win_height = 500
bondradius = 0.3 bondlength = 2.5 #2.8285 #for Si
atomcolor = orange atomcolor1 = gray90 highlightcolor = purple  bondcolor = green
fixatomcolor = yellow backgroundcolor = gray70
color00 = "orange"  color01 = "purple" color02 = "green"
color03 = "magenta" color04 = "cyan"   color05 = "purple"
color06 = "gray80"  color07 = "white"
#plot_color_windows = [ 2
#                          -10 -3.8 0  #color00 = orange
#                          -3.8 10  1  #color01 = purple
#                     ]
plot_atom_info = 2 #2: real coordinates, 3: energy of atoms
plotfreq = 10
rotateangles = [ 0 0 0 1.2 ]
openwin alloccolors rotate saverot refreshnnlist plot
eval sleep quit
#------------------------------------------------------------
#Conjugate-Gradient relaxation
conj_ftol = 1e-6 conj_itmax = 1000 conj_fevalmax = 1000
conj_fixbox = 0 
eval relax eval

quit
