atom.Vloc_scheme = 'ultrasoft'
#atom.Vloc_scheme = 'bessel'
#atom.Vloc_scheme = 'trouillermartins'
#atom.lloc = 2
#atom.Eloc =-0.5
atom.coreWF_keyword = 'prtcorewf'
atom.proj_optim_keyword = 'nooptim'
atom.comp_in_XC_keyword = 'usexcnhat'
#atom.output_format = 'abinit'
atom.output_format = 'xml'
# Atom configuration
atom.nmax = [4, 3, 3, 0, 0, 0] # Maximum occupied orbitals: 4s 3p 3d
#atom.occ = [(3,2,6)] # 3d has partiall occ: 6
atom.occ = [
(3, 2, 7), # 3d has partiall occ: 7
(4, 0, 1)
] # 4s has partiall occ: 1
atom.lmax = 2
atom.rpaw = rpaw
atom.rshape = rshape
atom.rvloc = rshape
atom.rcore = rshape
# Projectors for valence states
atom.add_valence(n=3, l=0, rc=rs)
atom.Vloc_scheme = 'ultrasoft'
#atom.Vloc_scheme = 'bessel'
#atom.Vloc_scheme = 'trouillermartins'
#atom.lloc = 2
#atom.Eloc =-0.5
atom.coreWF_keyword = 'prtcorewf'
atom.proj_optim_keyword = 'nooptim'
atom.comp_in_XC_keyword = 'usexcnhat'
#atom.output_format = 'abinit'
atom.output_format = 'xml'
# Atom configuration
atom.nmax = [4, 3, 3, 0, 0, 0] # Maximum occupied orbitals: 4s 3p 3d
#atom.occ = [(3,2,6)] # 3d has partiall occ: 6
atom.occ = [ (3,2,7), # 3d has partiall occ: 7
(4,0,1)] # 4s has partiall occ: 1
atom.lmax = 2
atom.rpaw = rpaw
atom.rshape = rshape
atom.rvloc = rshape
atom.rcore = rshape
# Projectors for valence states
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) atom.add_proj(l=2, Eref=5.0, rc=atom.rpaw) # Execution atom.make() # Write the files
# 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) # Additional projectors atom.add_proj(l=0, Eref=5.0, rc=atom.rpaw) atom.add_proj(l=1, Eref=7.0, rc=atom.rpaw) atom.add_proj(l=2, Eref=3.0, rc=atom.rpaw)
# 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) # Additional projectors atom.add_proj(l=0, Eref=5.0, rc=atom.rpaw) atom.add_proj(l=1, Eref=7.0, rc=atom.rpaw) atom.add_proj(l=2, Eref=3.0, rc=atom.rpaw)
