print("rNum = ",rNum)
#lmax = valence[-1][1]
lmax = str(elem_list[6])
print("lmax = ",lmax)
# Setting up the atomic DFT instance(s) and
# calculating the eigenvalues and Hubbard values
atom = AtomicDFT(element,
configuration=configuration,
valence=valence,
xc=xc,
scalarrel=True,
mix=0.005,
maxiter=50000,
confinement=PowerConfinement(r0=40., s=4),
txt=None)
atom.run()
atom.info = {}
atom.info['eigenvalues'] = {nl: atom.get_eigenvalue(nl) for nl in atom.valence}
if (element == "H"):
# https://webbook.nist.gov/cgi/cbook.cgi?ID=C12385136&Mask=20
# hubbard value = U = IE - EA = 13.59844 - 0.75497 = 12.84347 [eV]
U_p = 12.84347/Ha
else:
U_p = atom.get_hubbard_value(nls, scheme='central', maxstep=1.)
atom.info['hubbardvalues'] = {'s': U_p}
atom.info['occupations'] = occupations
# Creating a DFTB+ band structure evaluator and
weight=1.,
distribution={
'type': 'Boltzmann',
'kBT': 1.5
})
elements = ['N', 'O']
atoms = []
for element in elements:
occ_2p = 3 if element == 'N' else 4
atom = AtomicDFT(element,
configuration='[He] 2s2 2p%d' % occ_2p,
valence=['2s', '2p'],
xc='LDA',
scalarrel=False,
confinement=PowerConfinement(r0=40., s=4),
txt='atomic.out')
atom.run()
atom.info = {}
atom.info['eigenvalues'] = {
nl: atom.get_eigenvalue(nl)
for nl in atom.valence
}
U_p = atom.get_hubbard_value('2p', scheme='central', maxstep=1.)
atom.info['hubbardvalues'] = {'s': U_p}
atom.info['occupations'] = {'2s': 2, '2p': occ_2p}
atoms.append(atom)
sk_kwargs = {
'N': {
'default': 380,
scalarrel=False,
)
atom.run()
eigenvalues = {nl: atom.get_eigenvalue(nl) for nl in valence}
# ---------------------------------------
# Compute Hubbard values of the free atom
# ---------------------------------------
atom = AtomicDFT(
element,
xc=xc,
configuration=configuration,
valence=valence,
scalarrel=False,
confinement=PowerConfinement(r0=40., s=4),
)
U = atom.get_hubbard_value('3p', scheme='central', maxstep=1.)
hubbardvalues = {'s': U}
# -------------------------------
# Compute Slater-Koster integrals
# -------------------------------
r_cov = covalent_radii[atomic_numbers[element]] / Bohr
r_wfc = 2 * r_cov
r_rho = 3 * r_cov
atom = AtomicDFT(
element,
xc=xc,
confinement=PowerConfinement(r0=r_wfc, s=2),
print("rNum = ", rNum)
#lmax = valence[-1][1]
lmax = str(elem_list[6])
print("lmax = ", lmax)
# Setting up the atomic DFT instance(s) and
# calculating the eigenvalues and Hubbard values
atom = AtomicDFT(element,
configuration=configuration,
valence=valence,
xc=xc,
scalarrel=True,
mix=0.005,
maxiter=50000,
confinement=PowerConfinement(r0=40., s=4),
txt=None)
atom.run()
atom.info = {}
atom.info['eigenvalues'] = {nl: atom.get_eigenvalue(nl) for nl in atom.valence}
if (element == "H"):
# https://webbook.nist.gov/cgi/cbook.cgi?ID=C12385136&Mask=20
# hubbard value = U = IE - EA = 13.59844 - 0.75497 = 12.84347 [eV]
U_p = 12.84347 / Ha
else:
U_p = atom.get_hubbard_value(nls, scheme='central', maxstep=1.)
atom.info['hubbardvalues'] = {'s': U_p}
atom.info['occupations'] = occupations
# Creating a DFTB+ band structure evaluator and
#!/usr/bin/python3
from ase.units import Ha
from hotcent.atomic_dft import AtomicDFT
from hotcent.confinement import PowerConfinement
atom = AtomicDFT(
'Si',
xc='LDA',
configuration='[Ne] 3s2 3p2',
valence=['3s', '3p'],
scalarrel=False,
# Add a very weak confinement potential to aid anion convergence:
confinement=PowerConfinement(r0=40., s=4),
)
# Like above, we use a central difference scheme
# with changes in the occupation of 1 |e|
U = atom.get_hubbard_value('3p', scheme='central', maxstep=1)
print('=======================================')
print('U [Ha]:', U, '[eV]:', U * Ha)
""" This example aims to reproduce the Au-Au
Slater-Koster table generation procedure by
Fihey and coworkers (doi:10.1002/jcc.24046). """
from hotcent.slako import SlaterKosterTable
from hotcent.confinement import PowerConfinement
from hotcent.atomic_dft import AtomicDFT
element = 'Au'
xc = 'GGA_X_PBE+GGA_C_PBE'
# Get KS all-electron ground state of confined atom
conf = PowerConfinement(r0=9.41, s=2)
wf_conf = {
'5d': PowerConfinement(r0=6.50, s=2),
'6s': PowerConfinement(r0=6.50, s=2),
'6p': PowerConfinement(r0=4.51, s=2),
}
atom = AtomicDFT(
element,
xc=xc,
confinement=conf,
wf_confinement=wf_conf,
configuration='[Xe] 4f14 5d10 6s1 6p0',
valence=['5d', '6s', '6p'],
scalarrel=True,
timing=True,
nodegpts=150,
mix=0.2,
txt='-',
)
atom.run()
def check(x, y, eps):
line = 'Result: {: .8f} | Ref.: {: .8f} | '.format(x, y)
line += 'OK' if abs(x - y) < eps else 'FAIL'
return line
def check_abs(x, y, eps):
return check(abs(x), abs(y), eps)
# Check confined boron atom
atom1 = AtomicDFT(
'B',
xc='LDA',
confinement=PowerConfinement(r0=2.9, s=2),
configuration='[He] 2s2 2p1',
valence=['2s', '2p'],
txt=None,
)
atom1.run()
ener = atom1.get_energy()
print('B -- Etot | %s' % check(ener, -23.079723850586106, eps_etot))
e_2s = atom1.get_epsilon('2s')
print('B -- E_2s | %s' % check(e_2s, 0.24990807910273996, eps))
e_2p = atom1.get_epsilon('2p')
print('B -- E_2p | %s' % check(e_2p, 0.47362603289831301, eps))
# Check confined hydrogen atom
atom2 = AtomicDFT(
'H',
from ase.build import bulk
from ase.data import atomic_numbers, covalent_radii
from hotcent.atomic_dft import AtomicDFT
from hotcent.confinement import PowerConfinement
from hotcent.tools import ConfinementOptimizer, DftbPlusBandStructure
# Setting up the atomic DFT instance(s) and
# calculating the eigenvalues and Hubbard values
atom = AtomicDFT('Si',
configuration='[Ne] 3s2 3p2 3d0',
valence=['3s', '3p', '3d'],
xc='LDA',
scalarrel=False,
mix=0.05,
maxiter=500,
confinement=PowerConfinement(r0=40., s=4),
txt=None)
atom.run()
atom.info = {}
atom.info['eigenvalues'] = {nl: atom.get_eigenvalue(nl) for nl in atom.valence}
U_p = atom.get_hubbard_value('3p', scheme='central', maxstep=1.)
atom.info['hubbardvalues'] = {'s': U_p}
atom.info['occupations'] = {'3s': 2, '3p': 2, '3d': 0}
# Creating a DFTB+ band structure evaluator and
# supplying it with a reference (DFT) band structure
dpbs = DftbPlusBandStructure(Hamiltonian_SCC='Yes',
Hamiltonian_OrbitalResolvedSCC='No',
Hamiltonian_MaxAngularMomentum_='',
Hamiltonian_MaxAngularMomentum_Si='d',
