How to apply the U parameters for two orbitals for the same atom

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How to apply the U parameters for two orbitals for the same atom

Post by Algerien1970 on Mon 29 Jun - 13:07

Salam


We can apply the U parameters for two orbitals d and f for the same atom .


The files case.inorb and case.indm will be as follows:


---------------- top of file: case.inorb --------------------
1 1 0                         nmod, natorb, ipr
PRATT,1.0            mixmod, amix

1 2 2 3                   iatom nlorb, lorb
1                               nsic (LDA+U(SIC) used)
0.22  0.0                  U J
0.52  0.0                  U J

---------------- bottom of file: --------------------





------------------ top of file: case.indm --------------------
-9.                        Emin cutoff energy
1                            number of atoms for which density matrix is calculated
1 2 2 3                  index of 1st atom, number of L's, L1
0 0                           r-index, (l,s)-index
------------------- bottom of file ------------------------
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Algerien1970
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Date d'inscription : 2015-05-14

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