def __init__(self, calc, filename='gw0', **kwargs):
G0W0.__init__(self, calc, filename, savew=True, **kwargs)
try:
self.qp_xsin = np.load(filename + '-gw0.npy')
except IOError:
self.qp_xsin = np.empty((1,) + self.shape)
self.iteration = len(self.qp_xsin)
def __init__(self, calc, filename='gw0', **kwargs):
G0W0.__init__(self, calc, filename, savew=True, **kwargs)
try:
self.qp_xsin = np.load(filename + '-gw0.npy')
except IOError:
self.qp_xsin = np.empty((1, ) + self.shape)
self.iteration = len(self.qp_xsin)
def run(atoms, symm, name):
atoms.calc = GPAW(mode=PW(250),
eigensolver='rmm-diis',
occupations=FermiDirac(0.01),
symmetry=symm,
kpts={
'size': (2, 2, 2),
'gamma': True
},
txt=name + '.txt')
e = atoms.get_potential_energy()
scalapack = atoms.calc.wfs.bd.comm.size
atoms.calc.diagonalize_full_hamiltonian(nbands=8, scalapack=scalapack)
atoms.calc.write(name, mode='all')
gw = G0W0(
name,
'gw-' + name,
nbands=8,
integrate_gamma=0,
kpts=[(0, 0, 0), (0.5, 0.5, 0)], # Gamma, X
ecut=40,
domega0=0.1,
eta=0.2,
bands=(3, 7), # h**o, lumo, lumo+1, lumo+2
)
results = gw.calculate()
return e, results
def gw_calc(kptsize=12, ecut=200.0, gwg_and_gw=False, gw_only=True):
"""Calculate the gw bandstructure"""
calc = GPAW('gs.gpw', txt=None)
kpts = {'size': (kptsize, kptsize, 1), 'gamma': True}
calc.set(kpts=kpts, fixdensity=True, txt='gs_gw.txt')
calc.get_potential_energy()
calc.diagonalize_full_hamiltonian(ecut=ecut)
calc.write('gs_gw_nowfs.gpw')
calc.write('gs_gw.gpw', mode='all')
lb, ub = get_bandrange(calc)
calc = G0W0(calc='gs_gw.gpw',
bands=(lb, ub),
ecut=ecut,
ecut_extrapolation=True,
truncation='2D',
nblocks=get_nblocks(world.size),
q0_correction=True,
filename='g0w0',
restartfile='g0w0.tmp',
savepckl=True)
calc.calculate()
def get_k_point(self, s, K, n1, n2):
kpt = G0W0.get_k_point(self, s, K, n1, n2)
if self.iteration > 1:
b1, b2 = self.bands
m1 = max(b1, n1)
m2 = min(b2, n2)
if m2 > m1:
k = self.calc.wfs.kd.bz2ibz_k[K]
i = self.kpts.index(k)
qp_n = self.qp_xsin[-1, s, i, m1 - b1:m2 - b1]
kpt.eps_n[m1 - n1:m2 - n1] = qp_n
return kpt
def get_k_point(self, s, K, n1, n2):
kpt = G0W0.get_k_point(self, s, K, n1, n2)
if self.iteration > 1:
b1, b2 = self.bands
m1 = max(b1, n1)
m2 = min(b2, n2)
if m2 > m1:
k = self.calc.wfs.kd.bz2ibz_k[K]
i = self.kpts.index(k)
qp_n = self.qp_xsin[-1, s, i, m1 - b1:m2 - b1]
kpt.eps_n[m1 - n1:m2 - n1] = qp_n
return kpt
def calc_gw(mater, band_num=3):
if not os.path.exists(es_wfs(mater)):
calc_es(mater)
calc = GPAW(restart=gs_wfs(mater))
ne = calc.get_number_of_electrons()
nb = int(ne // 2)
bands = (nb - band_num, nb + band_num)
print(bands)
del calc
calc = G0W0(
calc=es_wfs(mater),
nbands=nbs,
bands=bands,
nblocksmax=True,
# ecut_extrapolation=True,
truncation="2D",
q0_correction=True,
filename=os.path.join(data_path, mater, "g0w0"),
restartfile=os.path.join(data_path, mater, "g0w0.tmp"),
savepckl=True)
calc.calculate()
kpts={
'size': (2, 2, 2),
'gamma': True
},
xc='LDA',
eigensolver='rmm-diis',
occupations=FermiDirac(0.001))
atoms.set_calculator(calc)
e0 = atoms.get_potential_energy()
calc.diagonalize_full_hamiltonian(scalapack=True)
calc.write('BN_bulk_k2_ecut400_allbands.gpw', mode='all')
gw = G0W0('BN_bulk_k2_ecut400_allbands.gpw',
bands=(3, 5),
nbands=9,
nblocks=1,
method='GW0',
maxiter=5,
ecut=40)
result = gw.calculate()
gaps = [3.256, 4.746, 4.937, 4.952, 4.948, 4.946]
for i in range(result['iqp'].shape[0]):
equal(
np.min(result['iqp'][i, 0, :, 1]) - np.max(result['iqp'][i, 0, :, 0]),
gaps[i], 0.03)
calc = GPAW(mode=PW(Ecut),
parallel={'domain': 1},
xc='PBE',
basis='dzp',
kpts={
'size': (9, 9, 1),
'gamma': True
},
occupations=FermiDirac(0.01),
txt='MoS2_out_gs.txt')
structure.set_calculator(calc)
structure.get_potential_energy()
calc.write('MoS2_gs.gpw', 'all')
calc.diagonalize_full_hamiltonian()
calc.write('MoS2_fulldiag.gpw', 'all')
for ecut in [80]:
gw = G0W0(calc='MoS2_fulldiag.gpw',
bands=(8, 18),
ecut=ecut,
truncation='2D',
nblocksmax=True,
q0_correction=True,
filename='MoS2_g0w0_{}'.format(ecut),
savepckl=True)
gw.calculate()
kpts={
'size': (3, 3, 3),
'gamma': True
},
xc='LDA',
occupations=FermiDirac(0.001),
txt='BN_groundstate.txt')
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.diagonalize_full_hamiltonian()
calc.write('BN_gs_fulldiag.gpw', 'all')
gw = G0W0('BN_gs_fulldiag.gpw',
bands=(1, 7),
filename='BN_GW0',
method='GW0',
maxiter=5,
mixing=0.5,
ecut=50)
gw.calculate()
result = pickle.load(open('BN_GW0_results.pckl', 'rb'))
for i in range(result['iqp'].shape[0]):
print(
'Ite:', i, 'Gap:',
np.min(result['iqp'][i, 0, :, 3]) - np.max(result['iqp'][i, 0, :, 2]))
from gpaw.response.g0w0 import G0W0
a = 3.567
atoms = bulk('C', 'diamond', a=a)
calc = GPAW(mode=PW(300),
parallel={'domain': 1},
kpts=(3, 3, 3),
xc='LDA',
occupations=FermiDirac(0.001),
txt='C_groundstate_freq.txt')
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.diagonalize_full_hamiltonian()
calc.write('C_groundstate_freq.gpw', 'all')
for i, domega0 in enumerate([0.01, 0.02, 0.03, 0.04, 0.05]):
for j, omega2 in enumerate([1, 5, 10, 15, 20, 25]):
gw = G0W0(calc='C_groundstate_freq.gpw',
nbands=30,
bands=(3, 5),
kpts=[0],
ecut=20,
domega0=domega0,
omega2=omega2,
filename='C_g0w0_domega0_%s_omega2_%s' % (domega0, omega2))
results = gw.calculate()
import numpy as np
from ase.parallel import parprint
from gpaw.response.g0w0 import G0W0
# We start by setting up a G0W0 calculator object
gw = G0W0('Si_gs.gpw', # Path to groundstate gpw file
filename='Si_g0w0_ppa', # filename base for output files
kpts=None, # List of quasiparticle k-point indices
# or None = all k-points
bands=(3, 5), # Range of quasiparticle bands - last
# index is NOT included
ecut=100., # Plane wave basis cut-off energy
ppa=True) # Use Plasmon Pole Approximation
# Perform the GW calculation. The results, ie. quasiparticle energies, as
# well as original Kohn-Sham eigenvalues, occupation numbers, DFT XC and
# self-energy contributions and renormalization factors are returned as a
# python dictionary object
result = gw.calculate()
ks_skn = result['eps'] # Get Kohn-Sham eigenvalues
ks_cbmin = np.amin(ks_skn[0, :, 1]) # DFT conduction band minimum
ks_vbmax = np.amax(ks_skn[0, :, 0]) # DFT valence band maximum
ks_gap = ks_cbmin - ks_vbmax # DFT band gap
qp_skn = result['qp'] # GW quasiparticle energies
qp_cbmin = np.amin(qp_skn[0, :, 1]) # GW conduction band minimum
qp_vbmax = np.amax(qp_skn[0, :, 0]) # GW valence band maximum
qp_gap = qp_cbmin - qp_vbmax # GW band gap
parprint('Kohn-Sham gap = %.3f' % ks_gap)
from gpaw.response.g0w0 import G0W0
gw = G0W0(
calc='C_groundstate.gpw',
nbands=30, # number of bands for calculation of self-energy
bands=(3, 5), # VB and CB
ecut=20.0, # plane-wave cutoff for self-energy
filename='C-g0w0',
savepckl=True) # save a .pckl file with results
result = gw.calculate()
from gpaw.response.g0w0 import G0W0
a = 3.567
atoms = bulk('C', 'diamond', a=a)
for j, k in enumerate([6, 8, 10, 12]):
calc = GPAW(mode=PW(600),
kpts={
'size': (k, k, k),
'gamma': True
},
xc='LDA',
basis='dzp',
occupations=FermiDirac(0.001),
txt='C_groundstate_%s.txt' % (k))
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.diagonalize_full_hamiltonian()
calc.write('C_groundstate_%s.gpw' % k, mode='all')
for i, ecut in enumerate([100, 200, 300, 400]):
gw = G0W0(calc='C_groundstate_%s.gpw' % k,
bands=(3, 5),
ecut=ecut,
kpts=[0],
filename='C-g0w0_k%s_ecut%s' % (k, ecut))
result = gw.calculate()
layer.pbc = (1, 1, 0)
layer.center(axis=2, vacuum=4.0)
layer.set_calculator(calc)
layer.get_potential_energy()
nbecut = 50
from ase.units import Bohr, Hartree
vol = layer.get_volume() / Bohr**3
nbands = int(vol * (nbecut / Hartree)**1.5 * 2**0.5 / 3 / np.pi**2)
calc.diagonalize_full_hamiltonian(nbands)
calc.write('hBN.gpw', mode='all')
gw = G0W0('hBN.gpw',
'gw-hBN',
ecut=50,
domega0=0.1,
eta=0.2,
truncation='2D',
kpts=[0],
bands=(3, 5),
ecut_extrapolation=[30, 40, 50],
nblocksmax=True)
e_qp = gw.calculate()['qp'][0, 0]
ev = -4.38194812
ec = 3.71013806
equal(e_qp[0], ev, 0.01)
equal(e_qp[1], ec, 0.01)
continue
x, a = data[name]
atoms = bulk(name, x, a=a)
atoms.calc = GPAW(mode=PW(600),
xc='LDA',
parallel={'band': 1},
occupations=FermiDirac(0.02),
kpts={
'size': (6, 6, 6),
'gamma': True
},
txt='%s.txt' % name)
atoms.get_potential_energy()
atoms.calc.diagonalize_full_hamiltonian(nbands=400)
atoms.calc.write(name, mode='all')
n = int(atoms.calc.get_number_of_electrons()) // 2
gw = G0W0(name,
'gw-' + name,
nbands=400,
kpts=[(0, 0, 0), (0.5, 0.5, 0.5), (0.5, 0.5, 0)],
ecut=200,
hilbert=True,
fast=True,
domega0=0.1,
eta=0.2,
bands=(0, n + 2))
results = gw.calculate()
c.write(atoms, name=name, data=results)
del c[id]
cell=cell,
pbc=True,
scaled_positions=[(0, 0, 0), (2 / 3, 1 / 3, 0.3),
(2 / 3, 1 / 3, -0.3)])
pos = layer.get_positions()
pos[1][2] = pos[0][2] + 3.172 / 2
pos[2][2] = pos[0][2] - 3.172 / 2
layer.set_positions(pos)
layer.set_calculator(calc)
layer.get_potential_energy()
calc.write('MoS2.gpw', mode='all')
gw = G0W0('MoS2.gpw',
'gw-test',
nbands=15,
ecut=10,
domega0=0.1,
eta=0.2,
truncation='2D',
kpts=[((1 / 3, 1 / 3, 0))],
bands=(8, 10),
savepckl=True)
e_qp = gw.calculate()['qp'][0, 0]
ev = 2.669
ec = 6.831
equal(e_qp[0], ev, 0.01)
equal(e_qp[1], ec, 0.01)
Ecut = 400
calc = GPAW(mode=PW(Ecut),
xc='PBE',
basis='dzp',
kpts={
'size': (9, 9, 1),
'gamma': True
},
occupations=FermiDirac(0.01),
txt='MoS2_out_gs.txt')
structure.set_calculator(calc)
structure.get_potential_energy()
calc.write('MoS2_gs.gpw', 'all')
calc.diagonalize_full_hamiltonian()
calc.write('MoS2_fulldiag.gpw', 'all')
for ecut in [80]:
gw = G0W0(calc='MoS2_fulldiag.gpw',
bands=(8, 18),
ecut=ecut,
truncation='2D',
nblocksmax=True,
anisotropy_correction=True,
filename='MoS2_g0w0_%s' % ecut,
savepckl=True)
gw.calculate()
kpts={'size': (k, k, k), 'gamma': True},
dtype=complex,
xc='LDA',
occupations=FermiDirac(0.001),
txt='C_converged_ppa.txt')
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.diagonalize_full_hamiltonian()
calc.write('C_converged_ppa.gpw', 'all')
for ecut in [300, 400]:
gw = G0W0(calc='C_converged_ppa.gpw',
kpts=[0],
bands=(3, 5),
ecut=ecut,
ppa=True,
filename='C-g0w0_ppa_{}'.format(ecut))
gw.calculate()
fil = pickle.load(open('C-g0w0_ppa_300_results.pckl', 'rb'))
direct_gap_300 = fil['qp'][0, 0, 1] - fil['qp'][0, 0, 0]
fil = pickle.load(open('C-g0w0_ppa_400_results.pckl', 'rb'))
direct_gap_400 = fil['qp'][0, 0, 1] - fil['qp'][0, 0, 0]
extrap_gap, slope = np.linalg.solve(np.array([[1, 1. / 300.**(3. / 2)],
[1, 1. / 400.**(3. / 2)]]),
np.array([direct_gap_300, direct_gap_400]))
print('Direct gap:', extrap_gap)
from gpaw.response.g0w0 import G0W0
from ase.build import mx2
from gpaw import GPAW, PW, FermiDirac
restart = 'licoo2_gs.gpw'
calc = GPAW(restart)
calc.diagonalize_full_hamiltonian()
calc.write('licoo2_fulldiag.gpw', 'all')
for ecut in [300]:
gw = G0W0(
calc='licoo2_fulldiag.gpw',
bands=(10, 11),
ecut=ecut,
# truncation='2D',
nblocksmax=True,
# q0_correction=True,
filename='licoo2_g0w0_{}'.format(ecut),
savepckl=True)
gw.calculate()
for name in data:
id = c.reserve(name=name, tag=tag)
if id is None:
continue
x, a = data[name]
atoms = bulk(name, x, a=a)
atoms.calc = GPAW(mode=PW(600),
xc='LDA',
parallel={'band': 1},
occupations=FermiDirac(0.02),
kpts={'size': (4, 4, 4), 'gamma': True},
txt='%s.txt' % name)
atoms.get_potential_energy()
atoms.calc.diagonalize_full_hamiltonian()
atoms.calc.write(name, mode='all')
n = int(atoms.calc.get_number_of_electrons()) // 2
gw = G0W0(name, name + 'gw',
nblocks=4,
kpts=[(0, 0, 0), (0.5, 0.5, 0.5), (0.5, 0.5, 0)],
ecut=100,
wstc=True,
domega0=0.2,
omega2=10,
eta=0.2,
bands=(0, n + 2))
results = gw.calculate()
c.write(atoms, name=name, tag=tag, data=results)
del c[id]
from gpaw.response.g0w0 import G0W0
ecut = 40
gw = G0W0(calc='MoS2_fulldiag.gpw',
xc='rALDA',
av_scheme='wavevector',
fxc_mode='GWG',
bands=(8, 18),
ecut=ecut,
truncation='2D',
nblocksmax=True,
q0_correction=True,
filename='MoS2_g0w0g_%s' %ecut,
savepckl=True)
gw.calculate()
