atoms.get_potential_energy()
if EELS:
for i in range(1, 2):
w = np.linspace(0, 15, 301)
q = np.array([-i / 64., i / 64., 0.]) # Gamma - K
ecut = 40 + i * 10
df = DF(calc=calc,
q=q,
w=w,
eta=0.05,
ecut=ecut,
txt='df_' + str(i) + '.out')
df.get_surface_response_function(z0=21.2 / 2, filename='be_EELS')
df.get_EELS_spectrum()
df.check_sum_rule()
df.write('df_' + str(i) + '.pckl')
if check:
d = np.loadtxt('be_EELS')
wpeak1 = 2.50 # eV
wpeak2 = 9.95
Nw1 = 50
Nw2 = 199
if (d[Nw1, 1] > d[Nw1 - 1, 1] and d[Nw1, 1] > d[Nw1 + 1, 1]
and d[Nw2, 1] > d[Nw2 - 1, 1] and d[Nw2, 1] > d[Nw2 + 1, 1]):
pass
else:
ecut=50.,
eta=0.2)
bse.get_dielectric_function('Al_bse.dat')
if df:
# Excited state calculation
q = np.array([1/4.,0.,0.])
w = np.linspace(0, 24, 241)
df = DF(calc='Al.gpw',
q=q,
w=w,
eta=0.2,
ecut=50,
hilbert_trans=False)
df.get_EELS_spectrum(filename='Al_df.dat')
df.write('Al.pckl')
df.check_sum_rule()
if check_spectrum:
d = np.loadtxt('Al_bse.dat')[:,2]
wpeak = 16.4
Nw = 164
if d[Nw] > d[Nw-1] and d[Nw] > d[Nw+1]:
pass
else:
raise ValueError('Plasmon peak not correct ! ')
if np.abs(d[Nw] - 27.4958893542) > 1e-5:
print(d[Nw])
ecut=50.,
eta=0.2)
bse.get_dielectric_function('Al_bse.dat')
if df:
# Excited state calculation
q = np.array([1/4.,0.,0.])
w = np.linspace(0, 24, 241)
df = DF(calc='Al.gpw',
q=q,
w=w,
eta=0.2,
ecut=50,
hilbert_trans=False)
df.get_EELS_spectrum(filename='Al_df.dat')
df.write('Al.pckl')
df.check_sum_rule()
if check_spectrum:
d = np.loadtxt('Al_bse.dat')[:,2]
wpeak = 16.4
Nw = 164
if d[Nw] > d[Nw-1] and d[Nw] > d[Nw+1]:
pass
else:
raise ValueError('Plasmon peak not correct ! ')
if np.abs(d[Nw] - 27.4958893542) > 1e-5:
print d[Nw]
convergence={'bands':nband},
eigensolver = 'cg',
width=0.1)
atoms.set_calculator(calc)
atoms.get_potential_energy()
if EELS:
for i in range(1, 2):
w = np.linspace(0, 15, 301)
q = np.array([-i/64., i/64., 0.]) # Gamma - K
ecut = 40 + i*10
df = DF(calc=calc, q=q, w=w, eta=0.05, ecut = ecut,
txt='df_' + str(i) + '.out')
df.get_surface_response_function(z0=21.2/2, filename='be_EELS')
df.get_EELS_spectrum()
df.check_sum_rule()
df.write('df_' + str(i) + '.pckl')
if check:
d = np.loadtxt('be_EELS')
wpeak1 = 2.50 # eV
wpeak2 = 9.95
Nw1 = 50
Nw2 = 199
if (d[Nw1, 1] > d[Nw1-1, 1] and d[Nw1, 1] > d[Nw1+1, 1] and
d[Nw2, 1] > d[Nw2-1, 1] and d[Nw2, 1] > d[Nw2+1, 1]):
pass
else:
# view(atoms)
atoms.get_potential_energy()
calc.write('graphite.gpw','all')
if EELS:
f = paropen('graphite_q_list', 'w')
for i in range(1,8):
w = np.linspace(0, 40, 401)
q = np.array([i/20., 0., 0.]) # Gamma-M excitation
#q = np.array([i/20., -i/20., 0.]) # Gamma-K excitation
ecut = 40 + (i-1)*10
df = DF(calc='graphite.gpw', nbands=nband, q=q, w=w,
eta=0.2,ecut=ecut)
df.get_EELS_spectrum(filename='graphite_EELS_' + str(i))
df.check_sum_rule()
print >> f, sqrt(np.inner(df.qq_v / Bohr, df.qq_v / Bohr)), ecut
if rank == 0:
os.remove('graphite.gpw')
eigensolver=RMM_DIIS(),
mixer=Mixer(0.1,3),
kpts=(4,4,4),
xc='LDA')
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Al1.gpw','all')
# Excited state calculation
q = np.array([1./4.,0.,0.])
w = np.linspace(0, 24, 241)
df = DF(calc='Al1.gpw', q=q, w=w, eta=0.2, ecut=50)
#df.write('Al.pckl')
df.get_EELS_spectrum(filename='EELS_Al_1')
atoms = Atoms('Al8',scaled_positions=[(0,0,0),
(0.5,0,0),
(0,0.5,0),
(0,0,0.5),
(0.5,0.5,0),
(0.5,0,0.5),
(0.,0.5,0.5),
(0.5,0.5,0.5)],
cell=[(0,a,a),(a,0,a),(a,a,0)],
pbc=True)
calc = GPAW(gpts=(24,24,24),
eigensolver=RMM_DIIS(),
mixer=Mixer(0.1,3),
eigensolver=RMM_DIIS(),
mixer=Mixer(0.1,3),
kpts=(4,4,4),
xc='LDA')
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('Al1.gpw','all')
# Excited state calculation
q = np.array([1./4.,0.,0.])
w = np.linspace(0, 24, 241)
df = DF(calc='Al1.gpw', q=q, w=w, eta=0.2, ecut=50)
#df.write('Al.pckl')
df.get_EELS_spectrum(filename='EELS_Al_1')
atoms = Atoms('Al8',scaled_positions=[(0,0,0),
(0.5,0,0),
(0,0.5,0),
(0,0,0.5),
(0.5,0.5,0),
(0.5,0,0.5),
(0.,0.5,0.5),
(0.5,0.5,0.5)],
cell=[(0,a,a),(a,0,a),(a,a,0)],
pbc=True)
calc = GPAW(gpts=(24,24,24),
eigensolver=RMM_DIIS(),
mixer=Mixer(0.1,3),
# view(atoms)
atoms.get_potential_energy()
calc.write('graphite.gpw', 'all')
if EELS:
f = paropen('graphite_q_list', 'w')
for i in range(1, 8):
w = np.linspace(0, 40, 401)
q = np.array([i / 20., 0., 0.]) # Gamma-M excitation
#q = np.array([i/20., -i/20., 0.]) # Gamma-K excitation
ecut = 40 + (i - 1) * 10
df = DF(calc='graphite.gpw',
nbands=nband,
q=q,
w=w,
eta=0.2,
ecut=ecut)
df.get_EELS_spectrum(filename='graphite_EELS_' + str(i))
df.check_sum_rule()
print(sqrt(np.inner(df.qq_v / Bohr, df.qq_v / Bohr)), ecut, file=f)
if rank == 0:
os.remove('graphite.gpw')