bands=np.array([3,4])
ecut=25./Hartree
gw = GW(
file=file,
nbands=8,
bands=np.array([3,4]),
w=np.array([10., 30., 0.05]),
ecut=25.,
eta=0.1,
hilbert_trans=False
)
gw.get_exact_exchange(communicator=serial_comm)
gw.get_QP_spectrum()
QP_False = gw.QP_skn * Hartree
gw = GW(
file=file,
nbands=8,
bands=np.array([3,4]),
w=np.array([10., 30., 0.05]),
ecut=25.,
eta=0.1,
hilbert_trans=True
)
gw.get_QP_spectrum()
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.diagonalize_full_hamiltonian()
calc.write('Si_groundstate.gpw', 'all')
gw = GW(file='Si_groundstate.gpw',
nbands=None,
bands=np.array([2, 3, 4, 5]),
kpoints=None,
ecut=100.,
txt='Si_EXX.out')
gw.get_exact_exchange()
for wlin in [25., 50., 75., 100.]:
for dw in [0.02, 0.05, 0.1, 0.2, 0.5]:
gw = GW(file='Si_groundstate.gpw',
nbands=None,
bands=np.array([2, 3, 4, 5]),
kpoints=None,
ecut=100.,
w=np.array([wlin, 150., dw]),
wpar=4,
txt='Si_GW_wlin%s_dw%s.out' % (wlin, dw))
gw.get_QP_spectrum(file='Si_GW_wlin%s_dw%s.pckl' % (wlin, dw))
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Si_kpt3.gpw', 'all')
file = 'Si_kpt3.gpw'
gw = GW(file=file,
nbands=8,
bands=np.array([2, 3]),
kpoints=np.arange(27),
w=np.linspace(0., 60., 601),
ecut=100.,
eta=0.1)
gw.get_QP_spectrum()
gw.Qp_kn *= Hartree
checkQp_kn = np.zeros((gw.kd.nibzkpts, gw.gwnband))
nn = np.zeros(gw.kd.nibzkpts)
for k in range(gw.nkpt):
ibzk = gw.kd.bz2ibz_k[k]
checkQp_kn[ibzk, :] += gw.Qp_kn[k, :]
nn[ibzk] += 1
for k in range(gw.kd.nibzkpts):
checkQp_kn[k] /= nn[k]
for k in range(gw.nkpt):
ibzk = gw.kd.bz2ibz_k[k]
calc.diagonalize_full_hamiltonian()
calc.write('Si_groundstate.gpw','all')
gw = GW(
file='Si_groundstate.gpw',
nbands=None,
bands=np.array([2,3,4,5]),
kpoints=None,
ecut=100.,
txt='Si_EXX.out'
)
gw.get_exact_exchange()
for wlin in [25.,50.,75.,100.]:
for dw in [0.02,0.05,0.1,0.2,0.5]:
gw = GW(
file='Si_groundstate.gpw',
nbands=None,
bands=np.array([2,3,4,5]),
kpoints=None,
ecut=100.,
w=np.array([wlin, 150., dw]),
wpar=4,
txt='Si_GW_wlin%s_dw%s.out' % (wlin, dw)
)
gw.get_QP_spectrum(file='Si_GW_wlin%s_dw%s.pckl' % (wlin, dw))
