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'
#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.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'
#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
