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.add_valence(n=4, l=0, rc=rs)
atom.add_valence(n=3, l=1, rc=rp)
atom.add_valence(n=3, l=2, rc=rd)
# Additional projectors
atom.add_proj(l=1, Eref=3.5, rc=rp)
atom.add_proj(l=2, Eref=2.0, rc=rd)
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.add_valence(n=4, l=0, rc=rs)
atom.add_valence(n=3, l=1, rc=rp)
atom.add_valence(n=3, l=2, rc=rd)
# Additional projectors
atom.add_proj(l=1, Eref=3.5, rc=rp)
