This server is intended for use for Academic Classwork related Git repositories only. Projects/repositories will generally be removed after 6 months following close of the semester. Inactive repositories from previous semester are now being archived when no activity for 365 days. They are renamed and marked as 'archived'. After 90 days in that state they will be removed from the system completely.

Commit 34e11687 authored by stah32's avatar stah32
Browse files

Adding rest of files

parent b8221e50
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
NAl/AlN.png

26.7 KB

This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
#NAl
from atsim.potentials import potentialforms
import atsim.potentials
zbl = potentialforms.zbl(7, 13)
bks_buck = potentialforms.buck(698.547, 0.3224, 0)
coul = potentialforms.coul(2,-2)
buck_coul = atsim.potentials.plus(bks_buck,coul)
buck_coul_zbl = atsim.potentials.plus(buck_coul,zbl)
spline = atsim.potentials.SplinePotential(zbl,buck_coul,0.9,1.9)
atsim.potentials.plot( 'buck_coul.dat', 0.1, 16.0, buck_coul, 5000)
atsim.potentials.plot( 'zbl.dat', 0.1, 16.0, zbl, 5000)
atsim.potentials.plot( 'sum.dat',0.1,16, buck_coul_zbl, 5000)
atsim.potentials.plot( 'spline.dat',0.1,16,spline,5000)
spline_NAl= atsim.potentials.Potential('N', 'Al', spline)
buckcoul_NAl=atsim.potentials.Potential('N', 'Al', buck_coul)
with open('spline_NAl.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [spline_NAl], 16.0, 5000, out = outfile)
with open('buckcoul_NAl.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [buckcoul_NAl], 16.0, 5000, out = outfile)
\ No newline at end of file
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment