Added Vashishta potential

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14117 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2015-10-15 17:39:43 +00:00
parent edf114fd25
commit c7170a4296
19 changed files with 1564 additions and 0 deletions

View File

@ -0,0 +1,28 @@
# test Vashishta potential for quartz
units metal
boundary p p p
atom_style atomic
read_data data.quartz
replicate 4 4 4
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
pair_style vashishta
pair_coeff * * SiO.1990.vashishta Si O
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify 1 element Si O
run 100