41 lines
1.3 KiB
Plaintext
41 lines
1.3 KiB
Plaintext
# Si 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/Si.b.meam.sw.spline Si
|
|
mass * 28.085
|
|
|
|
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
|
|
variable atmVol equal vol/atoms
|
|
run 0
|
|
|
|
print "===================================================="
|
|
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
|
|
print "Reference cohesive energy: -4.290 eV/atom"
|
|
print "Calculated lattice parameter: ${lattice_parameter} A"
|
|
print "Reference lattice parameter: 2.925 A"
|
|
print "Atomic volume ${atmVol} A^3"
|
|
print "c/a ratio: ${c_to_a}"
|
|
print "Reference c/a ratio: 1.633"
|
|
print "===================================================="
|
|
|
|
#dump 1 all custom 1 hcp.dump id type x y z fx fy fz
|
|
#run 0
|
|
|
|
|