# -*-shell-script-*-
# Silicon 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
latticestructure = beta-tin
#latticeconst = 4.000459948 #(A) for Ge diamond-cubic structure
latticeconst = 5.18791923567 #(A) for Ge beta-tin structure
#makecnspec = [ 1 0 0  4
#               0 1 0  4
#               0 0 1  4 ]
makecnspec = [ 1 0 0  3
               0 1 0  3
               0 0 1  3 ]
makecrystal
#input = [ 3 3  0.41421356234 ] shiftbox #change c/a to sqrt(2)  (diamond-cubic)
input = [ 3 3 -0.4586320202 ] shiftbox #change c/a to 0.541367979759 (beta-tin)
NNM = 100
#--------------------------------------------
# Plot Configuration
#
atomradius = [ 0.8 0.5 ] bondradius = 0.3 
win_width = 500 win_height = 500
bondradius = 0.3 bondlength = 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 ]
rotateangles = [ 90 0 0 1.2 ]
openwin alloccolors rotate saverot refreshnnlist eval plot
#eval sleep quit
#------------------------------------------------------------
#Conjugate-Gradient relaxation
conj_ftol = 1e-6 conj_itmax = 1000 conj_fevalmax = 1000
conj_fixbox = 0
conj_fixboxvec = [ 0 1 1
                   1 0 1
                   1 1 0 ]
relax eval
#------------------------------------------------------------
#compute bulk modulus
saveH conj_fixbox = 1

restoreH input = [ 0.997 ] scaleH relax eval
restoreH input = [ 0.998 ] scaleH relax eval
restoreH input = [ 0.999 ] scaleH relax eval
restoreH input = [ 1.000 ] scaleH relax eval
restoreH input = [ 1.001 ] scaleH relax eval
restoreH input = [ 1.002 ] scaleH relax eval
restoreH input = [ 1.003 ] scaleH relax eval

#sleep
quit
