# -*-shell-script-*- 
# Calculate misfit energy 
#setnolog 
setoverwrite 
dirname = ~/Codes/MD++/runs/ar_misfit 
#-------------------------------------------- 
#Read in potential file 
# 
#-------------------------------------------- 
#Create Perfect Lattice Configuration 
# 
crystalstructure = face-centered-cubic latticeconst = 5.260000e+00 #(A) 
latticesize = [     1   -1    0    5  
                   -7   -7    1    1  
                 5.000000e-01 5.000000e-01    7    1 ]
makecrystal finalcnfile = perf.cn writecn 
#------------------------------------------------------------- 
NNM = 100 
#------------------------------------------------------------- 
# Calculate misfit energy 
input = [ 2  # index of direction normal to misfit plane  1/x 2/y 3/z 
          0.000000e+00 5.000000e-03 5.000000e-01   #x0:dx:x1 
          0.000000e+00 5.000000e-02 0.000000e+00   #y0:dy:y1 
          0.000000e+00 5.000000e-02 0.000000e+00   #z0:dz:z1 
         ]  # grid number 
eval calmisfit 
quit 
#command = "mv Emisfit.out Gamma110_v2.out " runcommand 
#quit 
#------------------------------------------------------------- 
#Plot Configuration 
atomradius = 1.0 bondradius = 0.3 bondlength = 0 
atomcolor = cyan highlightcolor = purple backgroundcolor = gray 
bondcolor = red fixatomcolor = yellow 
energycolorbar = [ 1 -3.35 -3.32]  highlightcolor = red 
plot_atom_info = 3  plotfreq = 10 rotateangles = [ 0 0 0 1 ] 
win_width = 600 win_height = 600 
openwin alloccolors rotate saverot refreshnnlist eval plot 
sleep quit 
