def test_vasp_charge():
"""
Run VASP tests to ensure that determining number of electrons from
user-supplied charge works correctly. This is conditional on the existence
of the VASP_COMMAND or VASP_SCRIPT environment variables.
"""
from ase.build import bulk
from ase.calculators.vasp import Vasp
from ase.test import must_raise
from ase.test.vasp import installed
assert installed()
system = bulk('Al', 'fcc', a=4.5, cubic=True)
# Dummy calculation to let VASP determine default number of electrons
calc = Vasp(xc='LDA', nsw=-1, ibrion=-1, nelm=1, lwave=False, lcharg=False)
calc.calculate(system)
default_nelect_from_vasp = calc.get_number_of_electrons()
assert default_nelect_from_vasp == 12
# Make sure that no nelect was written into INCAR yet (as it wasn't necessary)
calc = Vasp()
calc.read_incar()
assert calc.float_params['nelect'] is None
# Compare VASP's output nelect from before minus charge to default nelect
# determined by us minus charge
charge = -2
calc = Vasp(xc='LDA', nsw=-1, ibrion=-1, nelm=1, lwave=False, lcharg=False,
charge=charge)
calc.initialize(system)
calc.write_input(system)
calc.read_incar()
assert calc.float_params['nelect'] == default_nelect_from_vasp - charge
# Test that conflicts between explicitly given nelect and charge are detected
with must_raise(ValueError):
calc = Vasp(xc='LDA', nsw=-1, ibrion=-1, nelm=1, lwave=False, lcharg=False,
nelect=default_nelect_from_vasp-charge+1,
charge=charge)
calc.calculate(system)
# Test that nothing is written if charge is 0 and nelect not given
calc = Vasp(xc='LDA', nsw=-1, ibrion=-1, nelm=1, lwave=False, lcharg=False,
charge=0)
calc.initialize(system)
calc.write_input(system)
calc.read_incar()
assert calc.float_params['nelect'] is None
# Test that explicitly given nelect still works as expected
calc = Vasp(xc='LDA', nsw=-1, ibrion=-1, nelm=1, lwave=False, lcharg=False,
nelect=15)
calc.calculate(system)
assert calc.get_number_of_electrons() == 15
print "Band Calc"
bands = zns.get_potential_energy()
# Get the band energies across the Brillouin zone
e_kn = np.array([calc_band.get_eigenvalues(k) for k in range(len(kpts))])
# Get Fermi energy
ef = calc_band.get_fermi_level()
nbands = calc_band.get_number_of_bands()
# Plotting time
e_kn -= ef
emin = e_kn.min() - 1.0
emax = e_kn[:, nbands-1].max() + 1.0
# Plot the energy Vs k-point for each band
nelect = calc_band.get_number_of_electrons()
for n in range(nbands):
# Choose colour based on valence or conduction
for n in range(nbands):
if n < nelect/2:
plt.plot(x, e_kn[len(ibzkpts):len(kpts), n],color='#800000')
else:
plt.plot(x, e_kn[len(ibzkpts):len(kpts), n],color='#228B22')
# Shade in valence and conduction bands
plt.fill_between(x,emin,e_kn[len(ibzkpts):len(kpts), nelect/2 - 1],color='#800000',alpha=0.6)
plt.fill_between(x,e_kn[len(ibzkpts):len(kpts), nelect/2],emax,color='#228B22',alpha=0.6)
# Set thick lines at each k-point
for p in X:
plt.plot([p, p], [emin, emax], 'k-')
Should be removed along with the net_charge parameter itself at some point.
"""
from ase.build import bulk
from ase.calculators.vasp import Vasp
from ase.test import must_raise, must_warn
from ase.test.vasp import installed
assert installed()
system = bulk('Al', 'fcc', a=4.5, cubic=True)
# Dummy calculation to let VASP determine default number of electrons
calc = Vasp(xc='LDA', nsw=-1, ibrion=-1, nelm=1, lwave=False, lcharg=False)
calc.calculate(system)
default_nelect_from_vasp = calc.get_number_of_electrons()
assert default_nelect_from_vasp == 12
# Compare VASP's output nelect from before + net charge to default nelect
# determined by us + net charge
with must_warn(FutureWarning):
net_charge = -2
calc = Vasp(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
net_charge=net_charge)
calc.initialize(system)
calc.write_input(system)
print "Band Calc"
bands = zns.get_potential_energy()
# Get the band energies across the Brillouin zone
e_kn = np.array([calc_band.get_eigenvalues(k) for k in range(len(kpts))])
# Get Fermi energy
ef = calc_band.get_fermi_level()
nbands = calc_band.get_number_of_bands()
# Plotting time
e_kn -= ef
emin = e_kn.min() - 1.0
emax = e_kn[:, nbands - 1].max() + 1.0
# Plot the energy Vs k-point for each band
nelect = calc_band.get_number_of_electrons()
for n in range(nbands):
# Choose colour based on valence or conduction
for n in range(nbands):
if n < nelect / 2:
plt.plot(x, e_kn[len(ibzkpts):len(kpts), n], color='#800000')
else:
plt.plot(x, e_kn[len(ibzkpts):len(kpts), n], color='#228B22')
# Shade in valence and conduction bands
plt.fill_between(x,
emin,
e_kn[len(ibzkpts):len(kpts), nelect / 2 - 1],
color='#800000',
alpha=0.6)
plt.fill_between(x,
def test_vasp_net_charge():
"""
Run VASP tests to ensure that determining number of electrons from
user-supplied net charge (via the deprecated net_charge parameter) works
correctly. This is conditional on the existence of the VASP_COMMAND or
VASP_SCRIPT environment variables.
This is mainly a slightly reduced duplicate of the vasp_charge test, but with
flipped signs and with checks that ensure FutureWarning is emitted.
Should be removed along with the net_charge parameter itself at some point.
"""
from ase.build import bulk
from ase.calculators.vasp import Vasp
from ase.test import must_raise, must_warn
from ase.test.vasp import installed
assert installed()
system = bulk('Al', 'fcc', a=4.5, cubic=True)
# Dummy calculation to let VASP determine default number of electrons
calc = Vasp(xc='LDA', nsw=-1, ibrion=-1, nelm=1, lwave=False, lcharg=False)
calc.calculate(system)
default_nelect_from_vasp = calc.get_number_of_electrons()
assert default_nelect_from_vasp == 12
# Compare VASP's output nelect from before + net charge to default nelect
# determined by us + net charge
with must_warn(FutureWarning):
net_charge = -2
calc = Vasp(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
net_charge=net_charge)
calc.initialize(system)
calc.write_input(system)
calc.read_incar()
assert calc.float_params['nelect'] == default_nelect_from_vasp + net_charge
# Test that conflicts between explicitly given nelect and net charge are
# detected
with must_raise(ValueError):
with must_warn(FutureWarning):
calc = Vasp(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
nelect=default_nelect_from_vasp + net_charge + 1,
net_charge=net_charge)
calc.calculate(system)
# Test that conflicts between charge and net_charge are detected
with must_raise(ValueError):
with must_warn(FutureWarning):
calc = Vasp(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
charge=-net_charge - 1,
net_charge=net_charge)
calc.calculate(system)
# Test that nothing is written if net charge is 0 and nelect not given
with must_warn(FutureWarning):
calc = Vasp(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
net_charge=0)
calc.initialize(system)
calc.write_input(system)
calc.read_incar()
assert calc.float_params['nelect'] is None
