Dear Professor Blaha ??and Others ??
Hi
I have searched the user guide, but I could not solve my problem that way.
I added Hubbard potential to d-orbitals for Ti atoms and Zr atom in the
BaZr0.09Ti0.91O3compound, as follow, but it didn?t converge in the SCF cycle.(
structure file included 10 inequivalent Ti atoms and 1 Zr atom that have
indexes
12-22) . I run this SCF cycle without Hubbard potential (U) with ?no problem.
???
?
case.inorb:?
1? 11? 0??????????????????? nmod, natorb, ipr
PRATT? 1.0??????????????????? BROYD/PRATT, mixing
? 12 1 2????????????????????????? iatom nlorb, lorb
? 13 1 2? ????????????????????????iatom nlorb, lorb
? 14 1 2????????????????????????? iatom nlorb, lorb
? 15 1 2????????????????????????? iatom nlorb, lorb
? 16 1 2????????????????????????? iatom nlorb, lorb
? 17 1 2????????????????????????? iatom nlorb, lorb
? 18 1 2????????????????????????? iatom nlorb, lorb
? 19 1 2????????????????????????? iatom nlorb, lorb
? 20 1 2????????????????????????? iatom nlorb, lorb
? 21 1 2????????????????????????? iatom nlorb, lorb
? 22 1 2????????????????????????? iatom nlorb, lorb
? 1????????????????????????????? nsic 0..AFM, 1..SIC, 2..HFM
?? 0.7? 0.00??????? U J (Ry)?? Note: we recommend to use U_eff = U-J and J=0
?? 0.7? 0.00??????? U J
?? 0.7? 0.00??????? U J
?? 0.7? 0.00??????? U J
?? 0.7? 0.00??????? U J
?? 0.8? 0.00??????? U J
?? 0.7? 0.00??????? U J
?? 0.7? 0.00??????? U J
?? 0.7? 0.00??????? U J
?? 0.7? 0.00??????? U J
?? 0.7? 0.00??????? U J
?
case.indmc:
-9.????????????????????? Emin cutoff energy
?11????????????????????? number of atoms for which density matrix is calculated
?12? 1? 2????? index of 1st atom, number of L's, L1
?13? 1? 2????? dtto for 2nd atom, repeat NATOM times
?14? 1? 2
?15? 1? 2
?16? 1? 2
?17? 1? 2
?18? 1? 2
?19? 1? 2
?20? 1? 2
?21? 1? 2
?22? 1? 2
?0 0?????????? r-index, (l,s)index
?
Please can help me, if I have errors in the case.inorb or case.indmc.
Sincerely yours.
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