#!/usr/bin/python3 from ase.units import Ha from hotcent.atomic_dft import AtomicDFT atom = AtomicDFT('Si', xc='LDA', configuration='[Ne] 3s2 3p2', # the electron configuration we want to use valence=['3s', '3p'], # these will be our valence states scalarrel=False, # for Si we don't need (scalar) relativistic effects ) atom.run() atom.plot_Rnl('Si_Rnl_free.png') # plot the radial parts of the valence orbitals atom.plot_rho('Si_rho_free.png') # plot the valence orbital densities and total electron density print('=======================================') for nl in ['3s', '3p']: e = atom.get_eigenvalue(nl) print(nl, '[Ha]:', e, '[eV]:', e * Ha)
from hotcent.atomic_dft import AtomicDFT atom = AtomicDFT( 'Sn', xc='LDA', configuration='[Kr] 4d10 5s2 5p2', valence=['5s', '5p', '4d'], scalarrel=True, nodegpts=150, mix=0.2, txt='-', timing=True, ) atom.run() atom.plot_density() atom.plot_Rnl() atom.fit_sto('5s', 5, 4, filename='Sn_5s_STO.png') atom.fit_sto('5p', 5, 4, filename='Sn_5p_STO.png') atom.fit_sto('4d', 5, 4, filename='Sn_4d_STO.png') atom.write_hsd(filename='Sn_wfc.hsd')