# -*-shell-script-*-
# Silicon bulk, lattice constant and cohesive energy
setnolog
setoverwrite
dirname = runs/ni-meam
#------------------------------------------------------------
#Read in MEAM potential
meamfile = "/home/caiwei/Codes/MD++/Fortran/MEAM-Baskes/meamf"
ntypes = 1  ename0 = "Ni   " #leave spaces to be compatible with fortran
rcut = 4  kode0 = "library"
readMEAM
NNM = 200
#--------------------------------------------
# Create Perfect Lattice Configuration
#
latticestructure = face-centered-cubic
latticeconst = 3.524 #(A) for Ni
makecnspec = [ 1 0 0  5
               0 1 0  5
               0 0 1  5 ]
#makecrystal eval

#latticeconst = 5.426 makecrystal eval
#latticeconst = 5.427 makecrystal eval
#latticeconst = 5.428 makecrystal eval
#latticeconst = 5.429 makecrystal eval
#latticeconst = 5.430 makecrystal eval
#latticeconst = 5.431 makecrystal eval
#latticeconst = 5.432 makecrystal eval
#latticeconst = 5.433 makecrystal eval
#latticeconst = 5.434 makecrystal eval
#latticeconst = 5.435 makecrystal eval
#latticeconst = 5.436 makecrystal eval

latticeconst = 2.4 makecrystal eval
latticeconst = 2.6 makecrystal eval
latticeconst = 2.8 makecrystal eval
latticeconst = 3.0 makecrystal eval
latticeconst = 3.2 makecrystal eval
latticeconst = 3.4 makecrystal eval
latticeconst = 3.6 makecrystal eval
latticeconst = 3.8 makecrystal eval
latticeconst = 4.0 makecrystal eval
latticeconst = 4.2 makecrystal eval
latticeconst = 4.4 makecrystal eval
latticeconst = 4.6 makecrystal eval
latticeconst = 4.8 makecrystal eval
latticeconst = 5.0 makecrystal eval
latticeconst = 5.2 makecrystal eval
latticeconst = 5.4 makecrystal eval
latticeconst = 5.6 makecrystal eval
latticeconst = 5.8 makecrystal eval

#------------------------------------------------------------
#Conjugate-Gradient relaxation
#conj_ftol = 1e-6 conj_itmax = 1000 conj_fevalmax = 1000
#conj_fixbox = 0 
#eval relax eval

quit
