spacegroup=225,
cellpar=[a, a, a, 90, 90, 90]))
# Create the calculator running on one, eight-core node.
# This is specific to the setup on my cluster.
# You have to adapt this part to your environment
calc = ClusterVasp(nodes=1, ppn=8)
# Assign the calculator to the crystal
cryst.set_calculator(calc)
# Set the calculation parameters
calc.set(prec='Accurate',
xc='PBE',
lreal=False,
nsw=30,
ediff=1e-8,
ibrion=2,
kpts=[3, 3, 3])
# Set the calculation mode first.
# Full structure optimization in this case.
# Not all calculators have this type of internal minimizer!
calc.set(isif=3)
print("Running initial optimization ... ", end=' ')
print("Residual pressure: %.3f bar" %
(cryst.get_isotropic_pressure(cryst.get_stress())))
# Clean up the directory
calc.clean()
spacegroup=225,
cellpar=[a, a, a, 90, 90, 90]))
# Create the calculator running on one, eight-core node.
# This is specific to the setup on my cluster.
# You have to adapt this part to your environment
calc=ClusterVasp(nodes=1,ppn=8)
# Assign the calculator to the crystal
cryst.set_calculator(calc)
# Set the calculation parameters
calc.set(prec = 'Accurate',
xc = 'PBE',
lreal = False,
nsw=30,
ediff=1e-8,
ibrion=2,
kpts=[3,3,3])
# Set the calculation mode first.
# Full structure optimization in this case.
# Not all calculators have this type of internal minimizer!
calc.set(isif=3)
print "Running initial optimization ... ",
print "Residual pressure: %.3f bar" % (
cryst.get_isotropic_pressure(cryst.get_stress()))
# Clean up the directory
calc.clean()
banner('Structure optimization on MgO')
a = 4.291
MgO = crystal(['Mg', 'O'], [(0, 0, 0), (0.5, 0.5, 0.5)], spacegroup=225,
cellpar=[a, a, a, 90, 90, 90])
##################################
# Provide your own calculator here
##################################
calc=ClusterVasp(nodes=1,ppn=8)
# The calculator must be runnable in an isolated directory
# Without disturbing other running instances of the same calculator
# They are run in separate processes (not threads!)
MgO.set_calculator(calc)
calc.set(prec = 'Accurate', xc = 'PBE', lreal = False, isif=2, nsw=20, ibrion=2, kpts=[1,1,1])
print("Residual pressure: %.3f GPa" % (MgO.get_pressure()/GPa))
calc.clean()
banner('Volume scan on MgO (+/- 5%)')
systems=[]
for av in numpy.linspace(a*0.95,a*1.05,5):
systems.append(crystal(['Mg', 'O'], [(0, 0, 0), (0.5, 0.5, 0.5)], spacegroup=225,
cellpar=[av, av, av, 90, 90, 90]))
pcalc=ClusterVasp(nodes=1,ppn=8)
pcalc.set(prec = 'Accurate', xc = 'PBE', lreal = False, isif=2, nsw=20, ibrion=2, kpts=[1,1,1])
res=ParCalculate(systems,pcalc)
spacegroup=225,
cellpar=[a, a, a, 90, 90, 90])
##################################
# Provide your own calculator here
##################################
calc = ClusterVasp(nodes=1, ppn=8)
# The calculator must be runnable in an isolated directory
# Without disturbing other running instances of the same calculator
# They are run in separate processes (not threads!)
MgO.set_calculator(calc)
calc.set(prec='Accurate',
xc='PBE',
lreal=False,
isif=2,
nsw=20,
ibrion=2,
kpts=[1, 1, 1])
print("Residual pressure: %.3f GPa" % (MgO.get_pressure() / GPa))
calc.clean()
banner('Volume scan on MgO (+/- 5%)')
systems = []
for av in numpy.linspace(a * 0.95, a * 1.05, 5):
systems.append(
crystal(['Mg', 'O'], [(0, 0, 0), (0.5, 0.5, 0.5)],
spacegroup=225,
cellpar=[av, av, av, 90, 90, 90]))
