# Local part of pseudopotential 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
# 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) # Additional projectors
# Local part of pseudopotential 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
# 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) atom.add_proj(l=2, Eref=5.0, rc=atom.rpaw)