# -*-shell-script-*-
# MD code of Stinger-Weber Silicon
setnolog
setoverwrite
dirname = runs/si-example

#------------------------------------------------------------
#Read in structure
#
#incnfile = relaxed.cn readcn
#------------------------------------------------------------
#Create Perfect Lattice Configuration
#
crystalstructure = diamond-cubic
latticeconst = 5.4309529817532409 #(A) for Si
latticesize  = [ 1 0 0 4
                 0 1 0 4
                 0 0 1 4 ]
makecrystal  writecn
#-------------------------------------------------------------
#
#Plot Configuration
#
atomradius = 0.67 bondradius = 0.3 bondlength = 2.8285 #for Si
atomcolor = orange highlightcolor = purple  bondcolor = red backgroundcolor = gray70
#plot_color_bar = [ 1 -4.85 -4.50 ]  highlightcolor = red
plotfreq = 10  rotateangles = [ 0 0 0 1.25 ] #[ 0 -90 -90 1.5 ]
openwin  alloccolors rotate saverot eval plot
#sleep quit
#------------------------------------------------------------
#Calculate Hessian matrix
#timestep = 0.001 calHessian
#------------------------------------------------------------
#Conjugate-Gradient relaxation
#
conj_ftol = 1e-7 conj_itmax = 1000 conj_fevalmax = 10000
conj_fixbox = 1 #conj_monitor = 1 conj_summary = 1
relax finalcnfile = relaxed.cn writecn
#quit
#sleep quit
#-------------------------------------------------------------
#Move some atoms
#moveatomspec = [ 1 0.6 0.1 0 31 ] moveatom
#eval plot
#sleep quit
#-------------------------------------------------------------
#
#Calculate phonon dispersion curve
#hrescale = 1.25 scaleH
#basisatoms = [ 2  0 4  1 2 3 ]  #(basis atoms, and 3 atoms to specify repeat vectors)
#calphonondispspec = [ 1  0 0 0   0.5 0.5 0.5  2 #GAMMA-K
#                      ]
#calphonondisp  quit              
#-------------------------------------------------------------
#
#MD settings           
T_OBJ = 300 #Kelvin
equilsteps = 0  totalsteps = 100 timestep = 0.0001 # (ps)
atommass = 28.0855 # (g/mol)
atomTcpl = 200.0 boxTcpl = 20.0
DOUBLE_T = 0
srand48bytime
initvelocity totalsteps = 10000 saveprop = 0
integrator_type = 1 #0: Gear6, 1: Velocity Verlet
saveprop = 1 savepropfreq = 10 openpropfile #run
usenosehoover = 1  vt2 = 2e28  #1e28 2e28 5e28
##  vt2 is 3NkBT / Ms in s^(-2)
#
#stress = [ 0 0 0
#           0 0 0
#           0 0 0 ]
#sleep quit
#
#Test MD run
#
#run
#restoreH
#quit
#
#-------------------------------------------------------------
#
#Strain-to-Failure MD Simulation
#
#totalsteps = 1000
totalsteps = 10000
saveprop = 1 savepropfreq = 10 openpropfile
plotfreq = 1 #autowritegiffreq = 10
run finalcnfile = si100.cn writecn
#rescale = 1.01 scaleh
#run finalcnfile = si101.cn writecn
#unscaleh
sleep
quit

