# -*-shell-script-*-
# Apply stress in CG-relax of Finnis-Sinclair Mo
# (conjugate gradient relaxation of a void structure)
setnolog
setoverwrite
dirname = runs/mo-stress
#--------------------------------------------
#Read in potential file
#
potfile = ~/Codes/MD++/potentials/mo_pot readpot
#------------------------------------------------------------
#Create Perfect Lattice Configuration
#
latticestructure = body-centered-cubic latticeconst = 3.1472 #(A) for Mo
latticesize = [ 1  0  0  4
                0  1  0  4
                0  0  1  4 ]
makecrystal finalcnfile = perf.cn writecn                
#-------------------------------------------------------------
#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
#                       -6.7 -6 4  #color04 = cyan
#                     ]
#plot_color_bar = [ 1 -6.8 -6.55 ]
plot_atom_info = 5  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 = 0
conj_fixboxvec = [ 0 0 0    # fix certain components of the H matrix
                   1 0 0    #  to prevent arbitrary rotation
                   1 1 0 ]  #  components with "1" are fixed
stress = [ 0 1 0            # applied stress (in MPa)
           1 0 0
           0 0 1 ] 
stressmul = -9000            # stress multiplication factor

relax finalcnfile = relaxed.cn writecn
eval 
sleep
quit
#-------------------------------------------------------------

