[Wien] nband_for_case.inhf

[Laurence Marks]

In your case it would be 184. As mentioned recently, the UG number is the
absolute minimum -- you should use more (please search the list).

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Wed, Mar 24, 2021, 14:43 Tarek Hammad <hammad_tarek at hotmail.com> wrote:

> Dear wien2k team and users
>
> I would like to carry out hf calculations. This implies to construct the
> inhf file. for that, I need to know the number of occupied (partially
> occupied ) bands.
>
> As I read in different sources including UG of wien2k the number of
> occupied bands can be extracted from the occupancy column existed in
> case.scf file as indicated below.
>
> However, I am confused on how can I detect this number, for instance,
> may I just count the number of occupied bands, if so, it should be (11 +
> 1) bands.
>
> Otherwise, considering the first column as shown, the number of occupied
> bands could be (184+1) bands !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!.
>
> :BAN00174: 174    0.203210    0.250112  2.00000000
> :BAN00175: 175    0.209459    0.251857  2.00000000
> :BAN00176: 176    0.212357    0.252078  2.00000000
> :BAN00177: 177    0.218086    0.257644  2.00000000
> :BAN00178: 178    0.220687    0.261573  2.00000000
> :BAN00179: 179    0.238035    0.265948  2.00000000
> :BAN00180: 180    0.239720    0.278913  2.00000000
> :BAN00181: 181    0.246640    0.284931  2.00000000
> :BAN00182: 182    0.253976    0.298402  2.00000000
> :BAN00183: 183    0.260600    0.318384  2.00000000
> :BAN00184: 184    0.272470    0.324474  2.00000000
> :BAN00185: 185    0.409208    0.482180  0.00000000
> :BAN00186: 186    0.420900    0.501925  0.00000000
> :BAN00187: 187    0.426796    0.504358  0.00000000
> :BAN00188: 188    0.436583    0.522202  0.00000000
> :BAN00189: 189    0.438990    0.523103  0.00000000
>
> Thanks a lot for your kind help
>
> Kind regards
>
> Tarek Hammad.
>
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