# -*-shell-script-*- # MD++ implementation of EAM/MEAM setnolog setoverwrite dirname = output/lammps/in/dipole_ref #------------------------------------------------------------- # Create Perfect Lattice Configuration latticestructure = face-centered-cubic # (A) for W_cea :output of lattice constant results latticeconst = 3.917386054992676 makecnspec = [ 1.0 -1.0 2.0 21.0 # x -1.0 1.0 1.0 45 # y 1.0 1.0 0.0 11.0 # z ] makecn finalcnfile = perf.cn writecn #------------------------------------------------------------- # Create Dislocation Dipole by using linear elastic solutions mkdipole = [ 3 2 # z(dislocation line), y(dipole direction) 0.0 0.0 0.045454545454545456 # (bx,by,bz) -0.01 -0.2499 0.251 # (x0,y0,y1) 0.41383962697763715 # poisson ratio -10 10 -10 10 1 # number of images, shiftbox ] # Create dislocation dipole in LAMMPS format makedipole finalcnfile = dipole_5.0.lammps writeLAMMPS #------------------------------------------------------------ # Colors for Central symmetry view color00 = "red" color01 = "blue" color02 = "green" color03 = "magenta" color04 = "cyan" color05 = "purple" color06 = "gray80" color07 = "white" #------------------------------------------------------------ # Plot Configuration atomradius = 0.67 bondradius = 0.3 bondlength = 0 atomcolor = cyan highlightcolor = purple bondcolor = red backgroundcolor = gray fixatomcolor = yellow # atomcolor = lightgrey # highlightcolor = purple # bondcolor = darkgrey # energycolorbar = [ 1 -4.70 -4.50 ] # highlightcolor = red # highlightenergy = [ 1 -10.1 ] # EAM(Cu) # highlightenergy = [ 1 -4.52 ] # hideatomenergy = [ 1 -10 -10 ] # plot_select = 2 # plot_highlight = [ 0 0 1 2 3 4 5 6 7 8 9 ] plotfreq = 10 rotateangles = [ 0 0 0 1.2 ] win_width = 500 win_height = 500 openwin reversergb alloccolors rotate saverot #refreshnnlist #------------------------------------------------------------- # (central symmetry) NIC = 100 NNM = 100 plot_color_axis = 2 refreshnnlist NCS = 8 calcentralsymmetry writeall = 1 finalcnfile = topol.cn writecn #quit plot_color_windows = [ 2 0.20 4 0 4 20 7 ] plot #------------------------------------------------------------- # Conjugate-Gradient relaxation conj_ftol = 1e-7 conj_fevalmax = 3000 conj_fixbox = 1 conj_dfpred = 1e-4 # Stress tensor for Fleischer cross-slip stressmul = 0.0 #------------------------------------------------------------- # Create dislocation dipole in LAMMPS format relax finalcnfile = relaxed_b01_70_b02_50.lammps calcentralsymmetry writeall = 1 writecn writeLAMMPS # plot