Open certik opened 13 years ago
John:
DFT ground state does not necessarily have 7s higher in energy than 6d. In fact, my featom code finds the following ground state energies/occupations for LDA (using Fermi-Dirac occupation with 0.001 Ha smear):
Lowest eigenvalues and occupations (index, n, L, value, occupation): 1: 1 0 -3.6889954761E+03 2.0000000000E+00 2: 2 0 -6.3940729181E+02 2.0000000000E+00 3: 2 1 -6.1874016342E+02 6.0000000000E+00 4: 3 0 -1.6073349570E+02 2.0000000000E+00 5: 3 1 -1.5059481296E+02 6.0000000000E+00 6: 3 2 -1.3159427535E+02 1.0000000000E+01 7: 4 0 -4.0152111179E+01 2.0000000000E+00 8: 4 1 -3.5477394577E+01 6.0000000000E+00 9: 4 2 -2.6747107088E+01 1.0000000000E+01 10: 4 3 -1.4649108156E+01 1.4000000000E+01 11: 5 0 -8.4639842362E+00 2.0000000000E+00 12: 5 1 -6.6619644703E+00 6.0000000000E+00 13: 5 2 -3.5226864132E+00 1.0000000000E+01 14: 6 0 -1.1171982594E+00 2.0000000000E+00 15: 6 1 -6.4359982973E-01 6.0000000000E+00 16: 7 0 -9.8198270806E-02 1.2795018030E+00 17: 5 3 -9.6948094138E-02 4.7204981970E+00 18: 6 2 -5.8382915481E-02 0.0000000000E+00 19: 7 1 -3.9951649510E-02 0.0000000000E+00 20: 8 0 -3.2986444516E-03 0.0000000000E+00 21: 8 1 3.3607509599E-03 0.0000000000E+00 22: 9 0 5.0395456503E-03 0.0000000000E+00 23: 7 2 5.7895441443E-03 0.0000000000E+00 Difference of lowest 2 eigenvalues: 3.0495881843E+03 Occupation-weighted eigenvalue sum: -1.5774758217E+04
John:
DFT ground state does not necessarily have 7s higher in energy than 6d. In fact, my featom code finds the following ground state energies/occupations for LDA (using Fermi-Dirac occupation with 0.001 Ha smear):