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() # Export atom pseudo atom.make_pseudo_name(keywords=(atom.XC_functional)) atom.export(directory='./') # Plot projectors and log derivatives atom.plot_wfn() atom.show_wfn() atom.plot_logderiv(show=True)
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() # Export atom pseudo atom.make_pseudo_name(keywords=(atom.XC_functional)) atom.export(directory='./') # Plot projectors and log derivatives atom.plot_wfn() atom.show_wfn() atom.plot_logderiv(show=True)
