from pyatompaw import AtompawMaster
# Atom definition
atom = AtompawMaster('26-Fe')
atom.launcher.set_executable(executable)
atom.Atom_name = 'Fe'
atom.Z = 26
rpaw = 2.12 # a.u.
rshape = 1.81
rs = 2.01
rp = 1.81
rd = 2.01
rmax = 10.0 # a.u.
rmatch = rpaw
# Keywords
atom.XC_functional = 'GGA-PBE'
atom.rel_keyword = 'scalarrelativistic'
atom.grid_keyword = 'loggrid', 2001, rmax, rmatch
atom.logderivrange = 'logderivrange', -10., 10., 2001
atom.projector_keyword = 'custom'
atom.ps_scheme = 'RRKJ'
#atom.ps_scheme = 'bloechlps'
from pyatompaw import AtompawMaster
# Atom definition
atom = AtompawMaster('26-Fe')
atom.launcher.set_executable(executable)
atom.Atom_name = 'Fe'
atom.Z = 26
rpaw = 2.12 # a.u.
rshape = 1.81
rs = 2.01
rp = 1.81
rd = 2.01
rmax = 10.0 # a.u.
rmatch = rpaw
# Keywords
atom.XC_functional = 'GGA-PBE'
atom.rel_keyword = 'scalarrelativistic'
atom.grid_keyword = 'loggrid', 2001, rmax, rmatch
atom.logderivrange = 'logderivrange', -10., 10., 2001
atom.projector_keyword = 'custom'
atom.ps_scheme = 'RRKJ'
from pyatompaw import AtompawMaster
# Atom definition
atom = AtompawMaster('14-Si')
atom.Atom_name = 'Si'
atom.Z = 14
# Keywords
atom.XC_functional = 'LDA-PW'
atom.projector_keyword = 'custom'
atom.logderivrange = 'logderivrange', -6, 10, 2001
atom.ps_scheme = 'rrjk'
atom.ortho_scheme = 'gramschmidtortho'
atom.Vloc_scheme = 'trouillermartins'
atom.lloc = 2
atom.Eloc = 0.5
atom.output_format = 'abinit'
# Atom configuration
atom.nmax = [3, 3, 0, 0, 0, 0] # Maximum occupied orbitals: 3s 3p
atom.occ = [(3,1,2)] # 3p has partiall occ: 2
atom.lmax = 2
atom.rpaw = 1.6
# Projectors for valence states
atom.add_valence(n=3, l=0, rc=atom.rpaw)
atom.add_valence(n=3, l=1, rc=atom.rpaw)
# Additional projectors
atom.add_proj(l=0, Eref=12.0, rc=atom.rpaw)
atom.add_proj(l=1, Eref=12.0, rc=atom.rpaw)
from pyatompaw import AtompawMaster
# Atom definition
atom = AtompawMaster('34-Se')
atom.Atom_name = 'Se'
atom.Z = 34
# Keywords
atom.XC_functional = 'LDA-PW'
atom.rel_keyword = 'scalarrelativistic'
atom.grid_keyword = 'loggrid', 2001, 80.0, 2.4
atom.logderivrange = 'logderivrange', -10, 35, 201
atom.projector_keyword = 'custom'
atom.ps_scheme = 'bloechlps'
atom.ortho_scheme = 'gramschmidtortho'
atom.shapefunction = 'besselshape'
atom.Vloc_scheme = 'bessel'
atom.output_format = 'abinit'
atom.comp_in_XC_keyword = ''
# Atom configuration
atom.nmax = [4, 4, 3, 0, 0, 0]
atom.occ = [(4, 1, 4)]
atom.lmax = 2
atom.rpaw = 2.1
# Projectors for valence states
atom.add_valence(n=3, l=0, rc=atom.rpaw)
atom.add_valence(n=4, l=0, rc=atom.rpaw)
atom.add_valence(n=4, l=1, rc=atom.rpaw)
atom.add_valence(n=3, l=2, rc=atom.rpaw)
from pyatompaw import AtompawMaster
# Atom definition
atom = AtompawMaster('34-Se')
atom.Atom_name = 'Se'
atom.Z = 34
# Keywords
atom.XC_functional = 'LDA-PW'
atom.rel_keyword = 'scalarrelativistic'
atom.grid_keyword = 'loggrid', 2001, 80.0, 2.4
atom.logderivrange = 'logderivrange', -10, 35, 201
atom.projector_keyword = 'custom'
atom.ps_scheme = 'bloechlps'
atom.ortho_scheme = 'gramschmidtortho'
atom.shapefunction = 'besselshape'
atom.Vloc_scheme = 'bessel'
atom.output_format = 'abinit'
atom.comp_in_XC_keyword = ''
# Atom configuration
atom.nmax = [4, 4, 3, 0, 0, 0]
atom.occ = [(4,1,4)]
atom.lmax = 2
atom.rpaw = 2.1
# Projectors for valence states
atom.add_valence(n=3, l=0, rc=atom.rpaw)
atom.add_valence(n=4, l=0, rc=atom.rpaw)
atom.add_valence(n=4, l=1, rc=atom.rpaw)
atom.add_valence(n=3, l=2, rc=atom.rpaw)