# Ti alpha phase (hcp)

units		metal
boundary	p p p

atom_style	atomic
#lattice		custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75  
lattice		custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
region		box block 0 1 0 1 0 1
create_box		1 box
create_atoms	1 box

pair_style      meam/sw/spline
pair_coeff      * * ../../potentials/Ti.meam.sw.spline Ti
mass            * 47.90

fix			relax all box/relax aniso 0
thermo		1
minimize	0 0 10000 100000

variable	cohesive_energy equal pe/atoms
variable	lattice_parameter equal lx
variable	c_to_a equal lz/lx
run			0

print		"===================================================="
print		"Calculated cohesive energy:  ${cohesive_energy} eV/atom"
print		"Reference cohesive energy:   -4.831 eV/atom"
print		"Calculated lattice parameter: ${lattice_parameter} A"
print		"Reference lattice parameter:  2.9304 A"
print		"C/A ratio:                    ${c_to_a}"
print		"Reference c/a ratio:          1.596"
print		"===================================================="

#dump		1 all custom 1 alpha_relaxed.dump id type x y z fx fy fz
#run 		0


