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')
if rank == 0 :
os.remove('si.gpw')
import numpy as np
from ase.lattice import bulk
from gpaw import GPAW
from gpaw.response.df import DF
# Part 1: Ground state calculation
atoms = bulk('Si', 'diamond', a=5.431) # Generate diamond crystal structure for silicon
calc = GPAW(h=0.20, kpts=(4,4,4)) # GPAW calculator initialization
atoms.set_calculator(calc)
atoms.get_potential_energy() # Ground state calculation is performed
calc.write('si.gpw','all') # Use 'all' option to write wavefunction
# Part 2 : Spectrum calculation # DF: dielectric function object
df = DF(calc='si.gpw', # Ground state gpw file (with wavefunction) as input
q=np.array([0.0, 0.00001, 0.0]), # Momentum transfer, here excites in y-direction
w=np.linspace(0,14,141), # The Energies (eV) for spectrum: from 0-14 eV with 0.1 eV spacing
optical_limit=True) # Indicates that its a optical spectrum calculation
df.get_absorption_spectrum() # By default, a file called 'Absorption.dat' is generated
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
hilbert_trans=False,
ecut=150,
optical_limit=True,
txt='df_1.out')
eM1, eM2 = df.get_macroscopic_dielectric_constant()
df.write('df_1.pckl')
if np.abs(eM1 - 13.991793) > 1e-3 or np.abs(eM2 - 12.589129) > 1e-3:
print eM1, eM2
raise ValueError('Please 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')
df.get_absorption_spectrum(filename='si_abs')
df.check_sum_rule()
df.write('df_2.pckl')
if rank == 0 :
os.remove('si.gpw')
cluster.set_calculator(calc)
cluster.get_potential_energy()
calc.write('Au02.gpw','all')
if ABS:
df = DF(calc='Au02.gpw',
q=np.array([0.0, 0.0, 0.00001]),
w=np.linspace(0,14,141),
eta=0.1,
ecut=10,
optical_limit=True,
kcommsize=4)
df.get_absorption_spectrum()
d = np.loadtxt('Absorption.dat')
wpeak = 2.5 # eV
Nw = 25
if d[Nw, 4] > d[Nw-1, 4] and d[Nw, 4] > d[Nw+1, 4]:
pass
else:
raise ValueError('Plasmon peak not correct ! ')
if np.abs(d[Nw, 4] - 0.25788817927) > 5e-5:
print d[Nw, 0], d[Nw, 4]
raise ValueError('Please check spectrum strength ! ')
atoms.get_potential_energy()
calc.write('C_kpt8.gpw','all')
if bse:
bse = BSE('C_kpt8.gpw',w=np.linspace(0,20,201),
q=np.array([0,0,0.5]),optical_limit=True,ecut=50.,
nbands=8)
bse.get_dielectric_function('C_bse.dat')
if df:
from gpaw.response.df import DF
df = DF('C_kpt8.gpw',w=np.linspace(0,20,201),q=np.array([0,0,0.5]),
optical_limit=True,ecut=50., hilbert_trans=False)
df.get_absorption_spectrum(filename='C.dat')
if check_spectrum:
d = np.loadtxt('C_bse.dat')[:,2]
Nw1 = 97
Nw2 = 109
if d[Nw1] > d[Nw1-1] and d[Nw1] > d[Nw1+1] and \
d[Nw2] > d[Nw2-1] and d[Nw2] > d[Nw2+1] :
pass
else:
raise ValueError('Absorption peak not correct ! ')
if np.abs(d[Nw1] - 68.8295454438) > 1e-5 or \
np.abs(d[Nw2] - 90.2424318491) > 1e-5 :
import numpy as np
from ase.structure import bulk
from gpaw import GPAW
from gpaw.response.df import DF
# Part 1: Ground state calculation
atoms = bulk('Si', 'diamond', a=5.431) # Generate diamond crystal structure for silicon
calc = GPAW(h=0.20, kpts=(4,4,4)) # GPAW calculator initialization
atoms.set_calculator(calc)
atoms.get_potential_energy() # Ground state calculation is performed
calc.write('si.gpw','all') # Use 'all' option to write wavefunction
# Part 2 : Spectrum calculation # DF: dielectric function object
df = DF(calc='si.gpw', # Ground state gpw file (with wavefunction) as input
q=np.array([0.0, 0.00001, 0.0]), # Momentum transfer, here excites in y-direction
w=np.linspace(0,14,141), # The Energies (eV) for spectrum: from 0-14 eV with 0.1 eV spacing
optical_limit=True) # Indicates that its a optical spectrum calculation
df.get_absorption_spectrum() # By default, a file called 'Absorption.dat' is generated
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")
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')
