# -*-shell-script-*-
# make perfect crystal of Aluminum
#
setnolog
setoverwrite
dirname = runs/al-example # specify run directory

#--------------------------------------------
#Create Perfect Lattice Configuration
#
crystalstructure = face-centered-cubic latticeconst = 4.05 #(A) for Al
latticesize = [  1   0  0  3    # c1 = 4*[1 0 0]
                 0   1  0  3    # c2 = 4*[0 1 0]
                 0   0  1  3 ]  # c3 = 4*[0 0 1]
makecrystal #finalcnfile = perf.cn writecn
NNM = 60 NIC = 200
#-------------------------------------------------------------
# Create Vacancy
input = [ 1 59 ] fixatom_by_ID removefixedatoms
finalcnfile = makevac.cn writecn eval
#-------------------------------------------------------------
#Plot Configuration
atomradius = 1.0 bondradius = 0.3 bondlength = 0
atomcolor = blue highlightcolor = purple backgroundcolor = white 
bondcolor = red fixatomcolor = yellow
energycolorbar = [ 1 -3.35 -3.32]  highlightcolor = red
plot_atom_info = 3
plotfreq = 10
rotateangles = [ 0 0 0 1.0 ]
#
win_width = 600 win_height = 600
openwin alloccolors rotate saverot refreshnnlist eval plot
sleep quit
