[Wien] Constrained DFT

[karima Physique]

 Thank you very much Prof. Gavin Abo
I have another question about this query
case.inst file also contains the occupations with their spins, if we remove
electrons from the valence layer, their occupations remain unchanged in
case.inst file.
I ask you to explain to me why we do not modify the file case.inst?

Thank you in advance

2018-03-03 4:03 GMT+01:00 Gavin Abo <gsabo at crimson.ua.edu>:

> Sorry about the typo, below it should be 3 dn for NiO.incdn_+.5-1.
> On 3/2/2018 7:54 PM, Gavin Abo wrote:
>
> I think you mean case.in2 instead of case.inst.
>
> Yes, if you add 8.5 [4.5 up + 4 dn] d core electrons to case.incup and
> case.incdn to get NiO.incup_+.50 and NiO.incdn_+.50.  You need to remove
> 8.5 d valence electrons by reducing the total number of electrons from 176
> to 167.5 [= 176 - 8.5] in case.in2 to get NiO.in2_+.50.
>
> Similarly for 4.5 up + 3 dn in NiO.incup/incdn_+.5-1 and 168.5 in
> NiO.in2_+.5-1 as described in [1] when doing the NiO calculation [2,3].
>
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>
> [2] http://wien2k-algerien1970.blogspot.com/2016/08/how-to-
> calculate-u-parameter-in-nickel.html
>
> [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg14460.html
> On 3/2/2018 6:35 PM, karima Physique wrote:
>
> Dear Prof. P. Blaha and Wien2k users:
>
> When using the method described by Georg K. H. Madsen and Pavel Novak for
> the calculation of Ueff, should we add the electrons of d-orbital in
> case.inst file that we removed from the case.incup/dn file or we only
> modify  case.incup/dn  .?.
>
>
>
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