import numpy as np
from gpaw import GPAW
from gpaw.response.df import DF
w = np.linspace(0, 24., 481) # 0-24 eV with 0.05 eV spacing
q = np.array([0.0, 0.00001, 0.])
df = DF(calc='si.gpw',
q=q,
w=w,
eta=0.1, # Broadening parameter
ecut=150, # Energy cutoff for planewaves
optical_limit=True,
txt='df_2.out') # Output text
df1, df2 = df.get_dielectric_function()
df.get_absorption_spectrum(df1, df2, filename='si_abs.dat')
df.check_sum_rule(df1, df2)
df.write('df_2.pckl') # Save important parameters and data
if ABS:
w = np.linspace(0, 24, 481)
q = np.array([0.0, 0.00001, 0.])
# getting macroscopic constant
df = DF(calc='si.gpw', q=q, w=(0.,), eta=0.0001,
hilbert_trans=False, txt='df_1.out',
ecut=150, optical_limit=True)
df1, df2 = df.get_dielectric_function()
eM1, eM2 = df.get_macroscopic_dielectric_constant(df1, df2)
df.write('df_1.pckl')
if np.abs(eM1 - 13.992277) > 1e-4 or np.abs(eM2 - 12.589596) > 1e-4:
print eM1, eM2
raise ValueError('Pls check dielectric constant !')
#getting absorption spectrum
df = DF(calc='si.gpw', q=q, w=w, eta=0.1,
ecut=150, optical_limit=True, txt='df_2.out')
df1, df2 = df.get_dielectric_function()
df.get_absorption_spectrum(df1, df2, filename='si_abs')
df.check_sum_rule(df1, df2)
df.write('df_2.pckl')
bse = BSE('Al.gpw',w=np.linspace(0,24,241),
q=np.array([0.25, 0, 0]),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)
df1, df2 = df.get_dielectric_function()
df.get_EELS_spectrum(df1, df2,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] - 27.5317730322) > 1e-5:
print d[Nw]
q = np.array([0.0, 0.00001, 0.])
# getting macroscopic constant
df = DF(calc='si.gpw',
q=q,
w=(0., ),
eta=0.0001,
hilbert_trans=False,
txt='df_1.out',
ecut=150,
optical_limit=True)
df1, df2 = df.get_dielectric_function()
eM1, eM2 = df.get_macroscopic_dielectric_constant(df1, df2)
df.write('df_1.pckl')
if np.abs(eM1 - 13.992277) > 1e-4 or np.abs(eM2 - 12.589596) > 1e-4:
print eM1, eM2
raise ValueError('Pls check dielectric constant !')
#getting absorption spectrum
df = DF(calc='si.gpw',
q=q,
w=w,
eta=0.1,
ecut=150,
optical_limit=True,
txt='df_2.out')
df1, df2 = df.get_dielectric_function()
q=np.array([0.25, 0, 0]),
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)
df1, df2 = df.get_dielectric_function()
df.get_EELS_spectrum(df1, df2, 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] - 27.5317730322) > 1e-5:
print d[Nw]
raise ValueError('Please check spectrum strength ! ')
a = 6.75 * Bohr
atoms = bulk("C", "diamond", a=a)
calc = GPAW(h=0.2, eigensolver=RMM_DIIS(), mixer=Mixer(0.1, 3), kpts=(4, 4, 4), occupations=FermiDirac(0.001))
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write("C.gpw", "all")
# Macroscopic dielectric constant calculation
q = np.array([0.0, 0.00001, 0.0])
w = np.linspace(0, 24.0, 241)
df = DF(calc="C.gpw", q=q, w=(0.0,), eta=0.001, ecut=50, hilbert_trans=False, optical_limit=True)
eM1, eM2 = df.get_macroscopic_dielectric_constant()
eM1_ = 6.15176021 # 6.15185095143 for dont use time reversal symmetry
eM2_ = 6.04805705 # 6.04815084635
if np.abs(eM1 - eM1_) > 1e-5 or np.abs(eM2 - eM2_) > 1e-5:
print eM1, eM2
raise ValueError("Macroscopic dielectric constant not correct ! ")
# Absorption spectrum calculation
del df
df = DF(calc="C.gpw", q=q, w=w, eta=0.25, ecut=50, optical_limit=True, txt="C_df.out")
df.get_absorption_spectrum()
df.check_sum_rule()
df.write("C_df.pckl")
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('C.gpw','all')
# Macroscopic dielectric constant calculation
q = np.array([0.0, 0.00001, 0.])
w = np.linspace(0, 24., 241)
df = DF(calc='C.gpw', q=q, w=(0.,), eta=0.001,
ecut=50, hilbert_trans=False, optical_limit=True)
df1, df2 = df.get_dielectric_function()
eM1, eM2 = df.get_macroscopic_dielectric_constant(df1, df2)
eM1_ = 6.15185095143
eM2_ = 6.04815084635
if (np.abs(eM1 - eM1_) > 1e-5 or
np.abs(eM2 - eM2_) > 1e-5):
print eM1, eM2
raise ValueError('Macroscopic dielectric constant not correct ! ')
# Absorption spectrum calculation
df = DF(calc='C.gpw', q=q, w=w, eta=0.25,
ecut=50, optical_limit=True, txt='C_df.out')
df1, df2 = df.get_dielectric_function()
df.get_absorption_spectrum(df1, df2)
df.check_sum_rule(df1, df2)
df.write('C_df.pckl')
eigensolver="cg",
occupations=FermiDirac(0.001),
convergence={"bands": 70},
)
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write("si.gpw", "all")
if ABS:
w = np.linspace(0, 24, 481)
q = np.array([0.0, 0.00001, 0.0])
# getting macroscopic constant
df = DF(calc="si.gpw", q=q, w=w, eta=0.0001, hilbert_trans=False, txt="df_1.out", ecut=150, optical_limit=True)
df1, df2 = df.get_dielectric_function()
eM1, eM2 = df.get_macroscopic_dielectric_constant(df1, df2)
df.write("df_1.pckl")
# getting absorption spectrum
df = DF(calc="si.gpw", q=q, w=w, eta=0.1, ecut=150, optical_limit=True, txt="df_2.out")
df1, df2 = df.get_dielectric_function()
df.get_absorption_spectrum(df1, df2, filename="si_abs.dat")
df.check_sum_rule(df1, df2)
df.write("df_2.pckl")
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 / 64.0, i / 64.0, 0.0]) # 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]
):
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:
raise ValueError('Plasmon peak not correct ! ')
df = DF(calc='C.gpw',
q=q,
w=(0., ),
eta=0.001,
ecut=50,
hilbert_trans=False,
optical_limit=True)
df1, df2 = df.get_dielectric_function()
eM1, eM2 = df.get_macroscopic_dielectric_constant(df1, df2)
eM1_ = 6.15185095143
eM2_ = 6.04815084635
if (np.abs(eM1 - eM1_) > 1e-5 or np.abs(eM2 - eM2_) > 1e-5):
print eM1, eM2
raise ValueError('Macroscopic dielectric constant not correct ! ')
# Absorption spectrum calculation
df = DF(calc='C.gpw',
q=q,
w=w,
eta=0.25,
ecut=50,
optical_limit=True,
txt='C_df.out')
df1, df2 = df.get_dielectric_function()
df.get_absorption_spectrum(df1, df2)
df.check_sum_rule(df1, df2)
df.write('C_df.pckl')
