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

Adding rest of files

parent b8221e50
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NAl/AlN.png

26.7 KB

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#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
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