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Commit cff4f28f authored by stah32's avatar stah32

Added 1.3 cutoff radius

parent d34c4c3f
[codestyle]
indentation = True
[main]
version = 0.1.0
[encoding]
text_encoding = utf-8
[main]
version = 0.1.0
[vcs]
use_version_control = False
version_control_system =
[main]
version = 0.1.0
[workspace]
restore_data_on_startup = True
save_data_on_exit = True
save_history = True
save_non_project_files = False
[main]
version = 0.1.0
recent_files = ['C:\\Users\\Sean A\\Desktop\\School\\Research\\ATSIM Potentials\\AlAl\\AlAl.py', 'C:\\Users\\Sean A\\Desktop\\School\\Research\\ATSIM Potentials\\NAl\\NAl.py', 'C:\\Users\\Sean A\\Desktop\\School\\Research\\ATSIM Potentials\\NN\\NN.py']
......@@ -19,7 +19,7 @@ def o(x):
return 0.18175*math.exp(-3.19980*x)+.50986*math.exp(-.94229*x)+.28022*math.exp(-.40290*x)+.02817*math.exp(-.20162*x)
def hackZBL(rij):
energy = (14.3996*13*13)/(rij)*o(rij/a)+100
energy = (14.3996*13*13)/(rij)*o(rij/a)+50
return energy
# =============================================================================
......@@ -28,10 +28,12 @@ def hackZBL(rij):
zbl = potentialforms.zbl(13, 13)
bks_buck = potentialforms.buck(5131.179, 0.3040, 248.0)
coul = potentialforms.coul(2,2)
buck_AlAl = atsim.potentials.Potential('Al', 'Al', bks_buck)
coul_AlAl = atsim.potentials.Potential('Al', 'Al', coul)
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)
spline = atsim.potentials.SplinePotential(zbl,buck_coul,0.065,1.3)
hackspline = atsim.potentials.SplinePotential(hackZBL,buck_coul,.1,1.3)
buckcoul_AlAl=atsim.potentials.Potential('Al', 'Al', buck_coul)
......@@ -40,9 +42,9 @@ buckcoul_AlAl=atsim.potentials.Potential('Al', 'Al', buck_coul)
# =============================================================================
#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, 50000, out = outfile)
spline_AlAl= atsim.potentials.Potential('Al', 'Al', spline)
with open('spline_AlAl_1.3.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [spline_AlAl], 16.0, 50000, out = outfile)
#ZBL Shift + Spline
#hackspline_AlAl= atsim.potentials.Potential('Al', 'Al', hackspline)
......@@ -50,10 +52,17 @@ buckcoul_AlAl=atsim.potentials.Potential('Al', 'Al', buck_coul)
# 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, 50000, out = outfile)
#with open('buckcoul_AlAl.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [buckcoul_AlAl], 16.0, 50000, out = outfile)
#Pure Buckingham
#with open('buck_AlAl.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [buck_AlAl], 16.0, 50000, out = outfile)
#Pure Coulomb (Testing purposes only)
#with open('coul_AlAl.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [coul_AlAl], 16.0, 50000, out = outfile)
# =============================================================================
# Output to data files for use with GNUPlot
# =============================================================================
......
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......@@ -25,10 +25,12 @@ def hackZBL(rij):
zbl = potentialforms.zbl(7, 13)
bks_buck = potentialforms.buck(698.547, 0.3224, 0)
coul = potentialforms.coul(2,-2)
buck_NAl = atsim.potentials.Potential('N', 'Al',bks_buck)
coul_NAl = atsim.potentials.Potential('N', 'Al',coul)
buck_coul = atsim.potentials.plus(bks_buck,coul)
buck_coul_zbl = atsim.potentials.plus(buck_coul,zbl)
spline = atsim.potentials.SplinePotential(zbl,buck_coul,0.7,2.0)
hackspline = atsim.potentials.SplinePotential(hackZBL, buck_coul, 0.7, 2.0)
spline = atsim.potentials.SplinePotential(zbl,buck_coul,0.5,1.3)
hackspline = atsim.potentials.SplinePotential(hackZBL, buck_coul, 0.7, 1.3)
spline_NAl= atsim.potentials.Potential('N', 'Al', spline)
hackspline_NAl = atsim.potentials.Potential('N' , 'Al', hackspline)
......@@ -42,15 +44,20 @@ buckcoul_NAl=atsim.potentials.Potential('N', 'Al', buck_coul)
# atsim.potentials.writePotentials('LAMMPS', [spline_NAl], 16.0, 50000, out = outfile)
#Spline with ZBL Shift
hackspline_AlAl= atsim.potentials.Potential('Al', 'Al', hackspline)
#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, 50000, out = outfile)
with open('buckcoul_NAl.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [buckcoul_NAl], 16.0, 50000, out = outfile)
#with open('buckcoul_NAl.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [buckcoul_NAl], 16.0, 50000, out = outfile)
#with open('buck_NAl.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [buck_NAl], 16.0, 50000, out = outfile)
#with open('coul_NAl.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [coul_NAl], 16.0, 50000, out = outfile)
# =============================================================================
# Outputs for plotting with GNUPlot
# =============================================================================
......@@ -61,7 +68,7 @@ with open('buckcoul_NAl.lmptab', 'wb') as outfile:
#Spline with ZBL Shift
#atsim.potentials.plot( 'hackspline_2.0.dat' ,0.1, 16, hackspline, 5000)
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)
#atsim.potentials.plot( 'zbl.dat', 0.1, 16.0, zbl, 5000)
#atsim.potentials.plot( 'sum.dat',0.1,16, buck_coul_zbl, 5000)
......
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......@@ -12,7 +12,7 @@ def o(x):
return 0.18175*math.exp(-3.19980*x)+.50986*math.exp(-.94229*x)+.28022*math.exp(-.40290*x)+.02817*math.exp(-.20162*x)
def hackZBL(rij):
energy = (14.3996*7*7)/(rij)*o(rij/a)+50
energy = (14.3996*7*7)/(rij)*o(rij/a)+1000
return energy
# =============================================================================
......@@ -21,10 +21,12 @@ def hackZBL(rij):
zbl = potentialforms.zbl(7, 7)
bks_buck = potentialforms.buck(5134.176, 0.3140, 283.8)
coul = potentialforms.coul(-2,-2)
buck_NN = atsim.potentials.Potential('N', 'N', bks_buck)
coul_NN = atsim.potentials.Potential('N', 'N', coul)
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)
hackspline = atsim.potentials.SplinePotential(hackZBL, buck_coul, 0.18, 2.0)
spline = atsim.potentials.SplinePotential(zbl,buck_coul,0.075,1.3)
hackspline = atsim.potentials.SplinePotential(hackZBL, buck_coul, 0.05, 1.3)
hackspline_NN = atsim.potentials.Potential( 'N' , 'N' , hackspline)
spline_NN= atsim.potentials.Potential('N', 'N', spline)
......@@ -38,17 +40,23 @@ buckcoul_NN=atsim.potentials.Potential('N', 'N', buck_coul)
# 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, 50000, out = outfile)
with open('buckcoul_NN.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [buckcoul_NN], 16.0, 50000, out = outfile)
with open('hackspline_NN_2.0.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS', [hackspline_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)
#with open('buck_NN.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [buck_NN], 16.0, 50000, out = outfile)
#with open('coul_NN.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS' ,[coul_NN], 16.0, 50000, out = outfile)
# =============================================================================
# Plotting
# =============================================================================
atsim.potentials.plot( 'spline_2.0.dat',0.1,16,spline,5000)
atsim.potentials.plot( 'hackspline_2.0.dat', 0.1, 16, hackspline, 5000)
#atsim.potentials.plot( 'spline_1.3.dat',0.1,16,spline,5000)
#atsim.potentials.plot( 'hackspline_1.3.dat', 0.1, 16, hackspline, 5000)
#atsim.potentials.plot( 'buck.dat', 0.1,16,bks_buck,5000)
#atsim.potentials.plot( 'buck_coul.dat', 0.1, 16.0, buck_coul, 5000)
#atsim.potentials.plot( 'zbl.dat', 0.1, 16.0, zbl, 5000)
......
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