# -*-shell-script-*- 
# Calculate misfit energy 
#setnolog 
setoverwrite 
dirname = runs/si_unifmstrgth/SW2/
#------------------------------------------------------------
#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 = 6  kode0 = "library"
#readMEAM
#-------------------------------------------- 
#Read in potential file 
# 
#-------------------------------------------- 
#Create Perfect Lattice Configuration 
# 
#crystalstructure = diamond-cubic
crystalstructure = zinc-blende
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
latticesize = [     1    1    1    40
                    1    0   -1    2  
                   -1    2   -1    2 ]
makecrystal finalcnfile = perf.cn writecn
#------------------------------------------------------------- 
NNM = 100 
#------------------------------------------------------------- 
#Plot Configuration
element0 = Si1 element1 = Si2
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
plot #sleep quit
#-------------------------------------------------------------
#Conjugate-Gradient relaxation
conj_ftol = 1e-4 conj_itmax = 1000 conj_fevalmax = 4000
#conj_fixbox = 0
#conj_fixboxvec = [ 0 1 0
#                   0 0 0
#                   1 1 0 ]
conj_fixboxvec = [ 0 1 1
                   1 0 1
                   1 1 0 ]
conj_fixbox = 1 #conj_monitor = 1 conj_summary = 1
relax #finalcnfile = relaxed.cn writecn
eval ## evaluate vacancy formation energy after relaxation
#sleep quit
#------------------------------------------------------------- 
# uniformly deform
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
input = [ 1 2  1.0 ] shiftbox relax eval
#
quit
#------------------------------------------------------------
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
input = [ 1 2  1.0 ] shiftbox input = [ 1 2  -1.0 ] redefinepbc relax eval
#
quit
