Commit ed74191e authored by stah32's avatar stah32
Browse files

Added ZBL splined directly into buckingham potential

parent cff4f28f
......@@ -23,7 +23,7 @@ def hackZBL(rij):
return energy
# =============================================================================
# Define Potentials for table output
# Define Potentials
# =============================================================================
zbl = potentialforms.zbl(13, 13)
bks_buck = potentialforms.buck(5131.179, 0.3040, 248.0)
......@@ -34,7 +34,10 @@ buck_coul = atsim.potentials.plus(bks_buck,coul)
buck_coul_zbl = atsim.potentials.plus(buck_coul,zbl)
spline = atsim.potentials.SplinePotential(zbl,buck_coul,0.065,1.3)
hackspline = atsim.potentials.SplinePotential(hackZBL,buck_coul,.1,1.3)
buckspline = atsim.potentials.SplinePotential(hackZBL,bks_buck,0.07,1.4)
buckspline_coul = atsim.potentials.plus(buckspline,coul)
buckcoul_AlAl=atsim.potentials.Potential('Al', 'Al', buck_coul)
buckspline_AlAl = atsim.potentials.Potential( 'Al', 'Al', buckspline)
# =============================================================================
......@@ -42,9 +45,9 @@ buckcoul_AlAl=atsim.potentials.Potential('Al', 'Al', buck_coul)
# =============================================================================
#No ZBL Shift
spline_AlAl= atsim.potentials.Potential('Al', 'Al', spline)
with open('spline_AlAl_1.3.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)
......@@ -54,6 +57,10 @@ with open('spline_AlAl_1.3.lmptab', 'wb') as outfile:
#No Spline
#with open('buckcoul_AlAl.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [buckcoul_AlAl], 16.0, 50000, out = outfile)
#BuckSpline
#with open ( 'buckspline_AlAl.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [buckspline_AlAl], 16.0, 50000, out = outfile)
#Pure Buckingham
#with open('buck_AlAl.lmptab', 'wb') as outfile:
......@@ -73,6 +80,12 @@ with open('spline_AlAl_1.3.lmptab', 'wb') as outfile:
#Shifted ZBL + Spline
#atsim.potentials.plot( 'hackSpline_2.0.dat', 0.1,16, hackspline, 5000)
#BuckSpline
#atsim.potentials.plot( 'buckspline.dat',0.1,16, buckspline, 50000)
#BuckSpline + Coul
atsim.potentials.plot( 'buckspline_coul.dat', 0.1, 16, buckspline_coul, 50000)
#Buckingham
#atsim.potentials.plot( 'buck.dat', 0.1,16,bks_buck,5000)
......
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......@@ -29,12 +29,16 @@ 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)
buckspline = atsim.potentials.SplinePotential(hackZBL,bks_buck,0.5,1.0)
buckspline_coul = atsim.potentials.plus(buckspline,coul)
spline = atsim.potentials.SplinePotential(zbl,buck_coul,0.5,1.3)
hackspline = atsim.potentials.SplinePotential(hackZBL, buck_coul, 0.7, 1.3)
hackspline = atsim.potentials.SplinePotential(hackZBL, buck_coul, 0.8, 1.3)
spline_NAl= atsim.potentials.Potential('N', 'Al', spline)
hackspline_NAl = atsim.potentials.Potential('N' , 'Al', hackspline)
buckcoul_NAl=atsim.potentials.Potential('N', 'Al', buck_coul)
buckspline_NAl = atsim.potentials.Potential( 'N' , 'Al' , buckspline)
# =============================================================================
# Outputting of potentials for use with LAMMPS
......@@ -48,6 +52,9 @@ buckcoul_NAl=atsim.potentials.Potential('N', 'Al', buck_coul)
#with open('hackspline_NAl_2.0.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS', [hackspline_NAl], 16.0, 50000, out = outfile)
#Buckspline
with open('buckspline_NAl,lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS' , [buckspline_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)
......@@ -68,8 +75,22 @@ buckcoul_NAl=atsim.potentials.Potential('N', 'Al', buck_coul)
#Spline with ZBL Shift
#atsim.potentials.plot( 'hackspline_2.0.dat' ,0.1, 16, hackspline, 5000)
#Buckingham
#atsim.potentials.plot( 'buck.dat', 0.1, 16, bks_buck, 50000)
#Buckingham + Coulomb
#atsim.potentials.plot( 'buck_coul.dat', 0.1, 16.0, buck_coul, 5000)
#Buckspline
#atsim.potentials.plot( 'buckspline.dat', 0.1, 16.0, buckspline, 50000)
#Buckspline+Coul
#atsim.potentials.plot( 'buckspline_coul.dat' ,0.1, 16.0, buckspline_coul, 50000)
#No Shift ZBL
#atsim.potentials.plot( 'zbl.dat', 0.1, 16.0, zbl, 5000)
#Total combination
#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)+1000
energy = (14.3996*7*7)/(rij)*o(rij/a)+100
return energy
# =============================================================================
......@@ -25,12 +25,15 @@ 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)
buckspline = atsim.potentials.SplinePotential(hackZBL, bks_buck, 1.1,1.42)
buckspline_coul = atsim.potentials.plus(buckspline, coul)
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)
buckcoul_NN=atsim.potentials.Potential('N', 'N', buck_coul)
buckspline_NN = atsim.potentials.Potential('N', 'N', buckspline)
# =============================================================================
# Table output for use with LAMMPS
......@@ -40,8 +43,8 @@ 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', [hackspline_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)
......@@ -52,6 +55,10 @@ with open('hackspline_NN_2.0.lmptab', 'wb') as outfile:
#with open('coul_NN.lmptab', 'wb') as outfile:
# atsim.potentials.writePotentials('LAMMPS' ,[coul_NN], 16.0, 50000, out = outfile)
#BuckSpline
with open ('buckspline_NN.lmptab', 'wb') as outfile:
atsim.potentials.writePotentials('LAMMPS' , [buckspline_NN], 16.0, 50000, out = outfile)
# =============================================================================
# Plotting
# =============================================================================
......@@ -59,5 +66,13 @@ with open('hackspline_NN_2.0.lmptab', 'wb') as outfile:
#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)
#Buckspline
#atsim.potentials.plot( 'buckspline.dat' ,0.1, 16.0, buckspline, 50000)
#Buckspline_coul
#atsim.potentials.plot( 'buckspline_coul.dat', 0.1, 16.0, buckspline_coul, 50000)
#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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