# -*-shell-script-*- 
# Calculate uniform ideal strength
#setnolog 
setoverwrite 
dirname = runs/si_unifmstrgth/SW
#-------------------------------------------- 
#Read in potential file 
# 
#------------------------------------------------------------
#Read in MEAM potential
#meamfile = "/home/kwkang/Codes/MD++.kw/Fortran/MEAM-Baskes/meamf"
#ntypes = 1  ename0 = "Siz  " #leave spaces to be compatible with fortran
##rcut = 4  cmin0 = 0.8 kode0 = "library"
#rcut = 6  kode0 = "library"
#readMEAM
#-------------------------------------------- 
#Create Perfect Lattice Configuration 
# 
#crystalstructure = diamond-cubic
crystalstructure = zinc-blende
#latticeconst = 5.430953e+00 #(A) for Si
latticeconst = 5.430951 #(A) for Si for SW or SWmod
#latticeconst = 5.430548 #(A) for Si for Lenosky
#latticeconst = 5.431002 #(A) for Si for Baskes
#latticeconst = 5.65362106225 #(A) for Ge
latticesize = [     1    1    1    3  
                    1    0   -1    3  
                   -1    2   -1    3 ]
#input = [ 0.0625 0 0 ] pbcshiftatom 
makecrystal #finalcnfile = perf.cn 
#writecn  quit
#------------------------------------------------------------- 
#Plot Configuration
element0 = Si1 element1 = Si2
atomradius = [1.0 0.8] bondradius = 0.3 bondlength = 0 
atomcolor0 = cyan atomcolor1 = orange
highlightcolor = purple backgroundcolor = gray 
bondcolor = red fixatomcolor = yellow 
energycolorbar = [ 1 -3.35 -3.32]  highlightcolor = red
plot_color_bar = 0 plot_color_windows = 0
plot_atom_info = 3  plotfreq = 10 rotateangles = [ 0 0 0 1.2 ] 
win_width = 600 win_height = 400 
openwin alloccolors rotate saverot eval plot
#sleep quit
#-------------------------------------------------------------
#Conjugate-Gradient relaxation
conj_ftol = 1e-4 conj_itmax = 1000 conj_fevalmax = 7000
conj_fixbox = 1
conj_fixboxvec = [ 0 1 1
                   1 0 1
                   1 1 0 ]
#eval
#relax finalcnfile = relaxed_sh.cn writecn
#eval ## evaluate vacancy formation energy after relaxation
#sleep quit
#-------------------------------------------------------------
conj_fixbox = 1 #conj_monitor = 1 conj_summary = 1
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
input = [ 1 2 .025 ] shiftbox relax eval
quit
