[Wien] nband_for_case.inhf

[Peter Blaha]

> 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.

How do you know that the number of occupied bands SHOULD be 11 ???
How do you come to this number ??

PS: A HF calculation with 200-250 bands will be VERY expensive. In 
particular, since unscreened HF converges very slowly with respect to 
k-points.
Why would you like to do a HF calculation ???

> 
> 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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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