# -*-shell-script-*-
# Germanium bulk, lattice constant and cohesive energy
#setnolog
setoverwrite
dirname = runs/ge-meam
#------------------------------------------------------------
#Read in MEAM potential
meamfile = "/home/caiwei/Codes/MD++/Fortran/MEAM-Baskes/meamf"
ntypes = 1  ename0 = "Ge   " #leave spaces to be compatible with fortran
rcut = 6  kode0 = "library"
readMEAM
NIC = 200
#--------------------------------------------
# Create Perfect Lattice Configuration
#
#latticestructure = diamond-cubic
#latticeconst = 5.6575 #(A) for Ge
latticestructure = body-centered-cubic
latticeconst = 3.3078436275 #(A) for Ge
makecnspec = [ 1 0 0  4
               0 1 0  4
               0 0 1  4 ]
makecrystal
#latticeconst = 5.653 makecrystal eval
#latticeconst = 5.654 makecrystal eval
#latticeconst = 5.655 makecrystal eval
#latticeconst = 5.656 makecrystal eval
#latticeconst = 5.657 makecrystal eval
#latticeconst = 5.658 makecrystal eval
#latticeconst = 5.659 makecrystal eval
#latticeconst = 5.660 makecrystal eval
#latticeconst = 5.661 makecrystal eval
#latticeconst = 5.662 makecrystal eval
#latticeconst = 5.663 makecrystal eval
#
latticeconst = 3.300 makecrystal eval
latticeconst = 3.301 makecrystal eval
latticeconst = 3.302 makecrystal eval
latticeconst = 3.303 makecrystal eval
latticeconst = 3.304 makecrystal eval
latticeconst = 3.305 makecrystal eval
latticeconst = 3.306 makecrystal eval
latticeconst = 3.307 makecrystal eval
latticeconst = 3.308 makecrystal eval
latticeconst = 3.309 makecrystal eval
latticeconst = 3.310 makecrystal eval
latticeconst = 3.311 makecrystal eval
latticeconst = 3.312 makecrystal eval
latticeconst = 3.313 makecrystal eval
latticeconst = 3.314 makecrystal eval
quit
#------------------------------------------------------------
#Conjugate-Gradient relaxation
conj_ftol = 1e-6 conj_itmax = 1000 conj_fevalmax = 1000
conj_fixbox = 0 
eval relax eval

quit
