forked from lijiext/lammps
98 lines
2.6 KiB
Plaintext
98 lines
2.6 KiB
Plaintext
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
|
|
|
|
units metal
|
|
atom_style charge
|
|
dimension 3
|
|
boundary p p p
|
|
|
|
read_data data.Cu2O
|
|
mass 1 63.54
|
|
group type1 type 1
|
|
compute charge1 type1 property/atom q
|
|
compute q1 type1 reduce ave c_charge1
|
|
mass 2 16.00
|
|
group type2 type 2
|
|
compute charge2 type2 property/atom q
|
|
compute q2 type2 reduce ave c_charge2
|
|
|
|
velocity all create 1.0 277387
|
|
|
|
pair_style comb
|
|
pair_coeff * * ffield.comb Cu O
|
|
|
|
neighbor 0.5 bin
|
|
neigh_modify every 20 delay 0 check no
|
|
|
|
timestep 0.00020
|
|
|
|
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
|
|
thermo_modify norm yes
|
|
thermo 1
|
|
fix 1 all nve
|
|
fix 2 all qeq/comb 1 0.0001
|
|
|
|
#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
|
|
#dump_modify 1 element Cu O
|
|
|
|
run 2
|
|
|
|
unfix 1
|
|
fix 1 all box/relax aniso 0.0 vmax 0.001
|
|
minimize 1.0e-14 1.0e-20 1000 10000
|
|
min_modify dmax 0.2 line quadratic
|
|
|
|
unfix 1
|
|
fix 1 all nve
|
|
run 1
|
|
|
|
unfix 1
|
|
unfix 2
|
|
#undump 1
|
|
|
|
### copy lines after this to any input script for elastic calculations ###
|
|
## Elastic constants calculations: strain box, measure box stress
|
|
## strain x, measure s_x, s_y, s_z, s_yz:
|
|
## calculates C11, C12, C13 and C14
|
|
|
|
fix 2 all deform 1 x scale 1.0001 remap x
|
|
compute perfx all stress/atom NULL pair
|
|
compute fx all reduce sum &
|
|
c_perfx[1] c_perfx[2] c_perfx[3] &
|
|
c_perfx[4] c_perfx[5] c_perfx[6]
|
|
thermo_style custom step lx ly lz xy xz yz &
|
|
c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
|
run 10
|
|
|
|
## strain z, measure s_z: calculates C33
|
|
|
|
fix 2 all deform 1 z scale 1.0001 remap x
|
|
compute perfz all stress/atom NULL pair
|
|
compute fz all reduce sum &
|
|
c_perfz[1] c_perfz[2] c_perfz[3] &
|
|
c_perfz[4] c_perfz[5] c_perfz[6]
|
|
thermo_style custom step lx ly lz xy xz yz &
|
|
c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
|
run 10
|
|
|
|
## strain yz, measure s_yz: calculates C44
|
|
|
|
fix 2 all deform 1 yz erate 0.0001 remap x
|
|
compute perfyz all stress/atom NULL pair
|
|
compute fyz all reduce sum &
|
|
c_perfyz[1] c_perfyz[2] c_perfyz[3] &
|
|
c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
|
thermo_style custom step lx ly lz xy xz yz &
|
|
c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
|
run 10
|
|
|
|
## strain xy, measure s_xy: calculates C66
|
|
|
|
fix 2 all deform 1 xy erate 0.0001 remap x
|
|
compute perfxy all stress/atom NULL pair
|
|
compute fxy all reduce sum &
|
|
c_perfxy[1] c_perfxy[2] c_perfxy[3] &
|
|
c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
|
thermo_style custom step lx ly lz xy xz yz &
|
|
c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
|
run 10
|