# -*-shell-script-*-
# MD++ implementation of EAM/MEAM  (Cu)
setnolog
setoverwrite
dirname = runs/pu-meam
#------------------------------------------------------------
#Read in MEAM potential
meamfile = "/home/caiwei/Codes/MD++/Fortran/MEAM-Baskes/meamf"
ntypes = 1  ename0 = "Pu5 " #leave spaces to be compatible with fortran
rcut = 4.5  cmin0 = 2.0 kode0 = "library"
readMEAM
#------------------------------------------------------------
#Read in configuration file
incnfile = "~/Codes/MD++/Fortran/MEAM-Marian/Pu256.cn" readcn
#------------------------------------------------------------
#Create Perfect Lattice Configuration
#
latticestructure = face-centered-cubic
latticeconst = 4.640 #(A) for Pu
latticesize = [ 1  0  0 4    #(x)
                0  1  0 4   #(y)
                0  0  1 4  ] #(z)
#makecrystal finalcnfile = perf.cn writecn
#eval quit
#Ecoh = -3.80 (eV) NP=256 E=-972.800028465817 (eV)
#-------------------------------------------------------------
eval
#input = [ 1 1 0.004 ] redefinepbc eval
input = [ 1 0 ] fixatoms_by_ID removefixedatoms
#eval
#quit
#-------------------------------------------------------------
#Create Dislocation Dipole by using linear elastic solutions
#mkdipole = [ 3 2 #z(dislocation line), y(dipole direction)
#             0 0 0.25 #(bx,by,bz)
#             0 0 0.125 #(bx,by,bz)
#             -0.03125 -0.2834 0.2166 #(x0,y0,y1) #type (2)
#             0.305    -10 10 -10 10  1 ] #nu, number of images, shiftbox
#makedipole finalcnfile = makedp.cn writecn #create dislocation dipole
#------------------------------------------------------------
#Remove atoms
#pickfixedatomspec = [ 1 158 ] removepickedatoms             
#input = [ 2 158 111 ] fixatoms_by_ID removefixedatoms             
#------------------------------------------------------------
#
#Plot Configuration
#
atomradius = 0.67 bondradius = 0.3 bondlength = 0 
atomcolor = cyan highlightcolor = purple  bondcolor = red backgroundcolor = gray
fixatomcolor = yellow
color00 = "orange"  color01 = "purple" color02 = "green"
color03 = "magenta" color04 = "cyan"   color05 = "purple"
color06 = "gray80"  color07 = "white"

plot_color_windows = [ 2

    -10 -3.7 4  #color04 = cyan
                          -3.7 10  1  #color01 = purple
                     ]
plot_atom_info = 3
plotfreq = 10
rotateangles = [ 0 0 0 1.2 ]
#rotateangles = [ 0 0 0 1.6 ]
win_width = 500 win_height = 500
openwin reversergb alloccolors rotate saverot refreshnnlist eval plot
#sleep quit
#------------------------------------------------------------
#testpotentialspec = [ 10 1e-7 0 1 2 3 4 5 2184 1648 1641 1642 ] testpotential
#sleep quit
#-------------------------------------------------------------
#Conjugate-Gradient relaxation
conj_ftol = 1e-7  conj_fevalmax = 100
conj_fixbox = 1 conj_dfpred = 1e-3
relax finalcnfile = relaxed.cn writecn eval plot
sleep quit
