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) # Test configurations atom.configurations = [[(3, 0, 2), (3, 1, 6), (3, 2, 6), (4, 0, 2)], [(3, 0, 2), (3, 1, 6), (3, 2, 8), (4, 0, 0)]] # Execution atom.make() # Write the files
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) # Write the files atom.make() # Run atompaw atom.run()
#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) # Test configurations atom.configurations = [ [ (3,0,2), (3,1,6), (3,2,6), (4,0,2)],
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 atom.run() # Run atompaw # Plot partial waves and logarithmic derivatives. atom.plot_wfn() atom.show_wfn() atom.plot_logderiv(show=True)