# -*-shell-script-*-
# MD code (without potential)
# (only for structure manipulation and visualization)
setnolog
setoverwrite
dirname = runs/tmp
#
#------------------------------------------------------------
#Read in structure
#
#incnfile = ~/Codes/MD++/structures/si512.cn readcn
#readcn
#eval quit
#
#------------------------------------------------------------
#Create Perfect Lattice Configuration
#
#crystalstructure = simple-cubic  latticeconst = 2.5
#crystalstructure = body-centered-cubic latticeconst = 3
#crystalstructure = face-centered-cubic latticeconst = 3.6
#crystalstructure = diamond-cubic element0 = Si 
#crystalstructure = zinc-blende element0 = Si element1 = C #Si(14),C(6)
#crystalstructure = L1_2        element0 = Ni element1 = Al #Ni(28),Al(13)
crystalstructure = L1_0        element0 = Ti element1 = Al #Ti(22),Al(13)
#
#latticeconst = 5.4309529817532409 #(A) for Si
latticeconst = 4.032 #(A) for Al
#latticeconst = 3.6030 #3.615 #(A) for Cu
#
latticesize = [ 1 0 0 4
                0 1 0 4
                0 0 1 4 ]
#latticesize = [ 1 0 0 1
#                0 1 0 1
#                0 0 1 1 ]
writeall = 1               
makecrystal  writecn
#------------------------------------------------------------
#
#Plot Configuration
#
#atomradius = [ 0.67 0.45 ] #SiC
#bondradius = 0.3 bondlength = 2.8285 #for Si
#atomcolor0 = orange atomcolor1 = brown
#
atomradius = [ 0.45 0.35 ] #Ni3Al
atomcolor0 = cyan atomcolor1 = magenta
highlightcolor = purple  bondcolor = red backgroundcolor = gray80
#
win_width = 500; win_height = 500
#rotateangles = [ 0 -90 -90 1.5 ]
plotfreq = 10  
openwin reversergb alloccolors rotate saverot eval plot
sleep quit
