# -*-shell-script-*-
# Calculate misfit energy
#setnolog
setoverwrite
dirname = ~/Codes/MD++/runs/al_misfit
#--------------------------------------------
#Read in potential file
#
potfile = ~/Codes/MD++/potentials/mo_pot readpot
#--------------------------------------------
#Create Perfect Lattice Configuration
#
#crystalstructure = face-centered-cubic latticeconst = 4.05 #(A) for Al
#latticesize = [  1   -1   0   4 
#                 1    1   1   4 
#                 1    1  -2   4 ]
latticestructure = body-centered-cubic latticeconst = 3.1472 #(A) for Mo
latticesize = [ .5 .5 .5   4 
                -1  0  1   4 
                 1 -2  1   4 ]
makecrystal finalcnfile = perf.cn writecn
#-------------------------------------------------------------
# Calculate misfit energy
input = [ 2  # index of direction normal to misfit plane  1/x 2/y 3/z
          0  0.01 2   #x0:dx:x1
          0  0.05 0   #y0:dy:y1
          0  0.05 0   #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
