# -*-shell-script-*-
setnolog
setoverwrite
dirname = runs/fe-example
shmsize = 31457280 shmallocate #10MB
#--------------------------------------------
#Read in potential file
#
potfile = ~/Codes/MD++/potentials/fe_pot readpot
#------------------------------------------------------------
#Create Perfect Crystal Structure
#
latticestructure = body-centered-cubic latticeconst = 2.8665 #(A) for Fe
latticesize = [  1      1     -2   10
                 1     -1      0   18
                 0.5   0.5   0.5   25  ]
makecrystal finalcnfile = perf.cn writecn                
#-------------------------------------------------------------
#Create a void
input = [ 1  0 0 0  15 5 40 ] removeellipsoid finalcnfile = void.cn writecn
#-------------------------------------------------------------
#Apply strain
input = [ 2 2 0.07 ] shiftbox
#-------------------------------------------------------------
#Plot Configuration
atomradius = 1.0 bondradius = 0.3 bondlength = 0
atomcolor = cyan highlightcolor = purple backgroundcolor = gray
bondcolor = red fixatomcolor = yellow
color00 = "orange"  color01 = "red"    color02 = "green"
color03 = "magenta" color04 = "cyan"   color05 = "purple"
color06 = "gray80"  color07 = "white"
plot_color_windows = [ 1
                       -4.2 -3 4  #color04 = cyan
                     ]
plot_color_bar = [ 1 -4.2 -3.6 ]
plot_select = 5 plot_highlight = [ 0 0 1 2 3 4 5 6 7 8 9 ]
plotfreq = 10 
rotateangles = [ 0 0 0 1.2 ]
#
win_width = 600 win_height = 600
openwin alloccolors rotate saverot refreshnnlist eval plot
#sleep quit
#-------------------------------------------------------------
#Conjugate-Gradient relaxation
conj_ftol = 5e-5 conj_itmax = 1000 conj_fevalmax = 1000
conj_fixbox = 1 
relax finalcnfile = relaxed.cn writecn
#sleep quit
quit
#-------------------------------------------------------------
