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Commit d34c4c3f authored by stah32's avatar stah32

Added more values to the lookup tables and fixed charges

parent 8a7bc16f
......@@ -27,12 +27,12 @@ def hackZBL(rij):
# =============================================================================
zbl = potentialforms.zbl(13, 13)
bks_buck = potentialforms.buck(5131.179, 0.3040, 248.0)
coul = potentialforms.coul(-2,-2)
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,0.239,2.0)
hackspline = atsim.potentials.SplinePotential(hackZBL,buck_coul,0.5,2.0)
buckcoul_AlAl=atsim.potentials.Potential('Al', 'Al', buck_coul)
# =============================================================================
......@@ -42,16 +42,16 @@ hackspline = atsim.potentials.SplinePotential(hackZBL,buck_coul,0.5,2.0)
#No ZBL Shift
#spline_AlAl= atsim.potentials.Potential('Al', 'Al', spline)
#with open('spline_AlAl_2.0.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [spline_AlAl], 16.0, 5000, out = outfile)
# atsim.potentials.writePotentials('LAMMPS', [spline_AlAl], 16.0, 50000, out = outfile)
#ZBL Shift + Spline
#hackspline_AlAl= atsim.potentials.Potential('Al', 'Al', hackspline)
#with open('hackspline_AlAl_2.0.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [hackspline_AlAl], 16.0, 5000, out = outfile)
# atsim.potentials.writePotentials('LAMMPS', [hackspline_AlAl], 16.0, 50000, out = outfile)
#No Spline
#with open('buckcoul_AlAl.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [buckcoul_AlAl], 16.0, 5000, out = outfile)
with open('buckcoul_AlAl.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [buckcoul_AlAl], 16.0, 50000, out = outfile)
# =============================================================================
......@@ -68,7 +68,7 @@ hackspline = atsim.potentials.SplinePotential(hackZBL,buck_coul,0.5,2.0)
#atsim.potentials.plot( 'buck.dat', 0.1,16,bks_buck,5000)
#Buckingham + Coulomb
atsim.potentials.plot( 'buck_coul.dat', 0.1, 16.0, buck_coul, 5000)
#atsim.potentials.plot( 'buck_coul.dat', 0.1, 16.0, buck_coul, 5000)
###########Maximum at ~1.248
#ZBL
......@@ -78,4 +78,3 @@ atsim.potentials.plot( 'buck_coul.dat', 0.1, 16.0, buck_coul, 5000)
#atsim.potentials.plot( 'sum.dat',0.1,16, buck_coul_zbl, 5000)
#atsim.potentials.plot( 'spline.dat' ,0.1, 16, spline, 5000)
#buckcoul_AlAl=atsim.potentials.Potential('Al', 'Al', buck_coul)
\ No newline at end of file
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......@@ -39,16 +39,16 @@ buckcoul_NAl=atsim.potentials.Potential('N', 'Al', buck_coul)
# =============================================================================
#Spline with no ZBL Shift
#with open('spline_NAl_2.0.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [spline_NAl], 16.0, 5000, out = outfile)
# atsim.potentials.writePotentials('LAMMPS', [spline_NAl], 16.0, 50000, out = outfile)
#Spline with ZBL Shift
hackspline_AlAl= atsim.potentials.Potential('Al', 'Al', hackspline)
#with open('hackspline_NAl_2.0.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [hackspline_NAl], 16.0, 5000, out = outfile)
# atsim.potentials.writePotentials('LAMMPS', [hackspline_NAl], 16.0, 50000, out = outfile)
#with open('buckcoul_NAl.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [buckcoul_NAl], 16.0, 5000, out = outfile)
with open('buckcoul_NAl.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [buckcoul_NAl], 16.0, 50000, out = outfile)
# =============================================================================
......
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......@@ -20,7 +20,7 @@ def hackZBL(rij):
# =============================================================================
zbl = potentialforms.zbl(7, 7)
bks_buck = potentialforms.buck(5134.176, 0.3140, 283.8)
coul = potentialforms.coul(2,2)
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,0.18,2.0)
......@@ -34,13 +34,15 @@ buckcoul_NN=atsim.potentials.Potential('N', 'N', buck_coul)
# Table output for use with LAMMPS
# =============================================================================
with open('spline_NN_2.0.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [spline_NN], 16.0, 5000, out = outfile)
#with open('spline_NN_2.0.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [spline_NN], 16.0, 50000, out = outfile)
with open('hackspline_NN_2.0.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [buckcoul_NN], 16.0, 5000, out = outfile)
#with open('hackspline_NN_2.0.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [buckcoul_NN], 16.0, 50000, out = outfile)
with open('buckcoul_NN.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [buckcoul_NN], 16.0, 50000, out = outfile)
# =============================================================================
# Plotting
......
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