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' atom.ortho_scheme = 'GramSchmidtOrtho' # Local part of pseudopotential atom.Vloc_scheme = 'ultrasoft' #atom.Vloc_scheme = 'bessel' #atom.Vloc_scheme = 'trouillermartins'
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)
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' atom.ortho_scheme = 'GramSchmidtOrtho' # Local part of pseudopotential atom.Vloc_scheme = 'ultrasoft' #atom.Vloc_scheme = 'bessel' #atom.Vloc_scheme = 'trouillermartins'
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)