[Wien] nband_for_case.inhf

[Microsoft.com team]

Dear Prof. Blaha
Thanks a lot for your kind reply.
I thought it may be just counting of the raws  of the occupied bands in the occupancy column .
     In fact, I have never used hf functional before and I wanted to test it's effect on the energy gap calculations.
Anyway, I deeply thank you for your  help and your useful advises.
Kind regards
Tarek Hammad.

Get BlueMail for Android<http://www.bluemail.me/r?b=16696>
On Mar 24, 2021, at 10:12 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>> wrote:

 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.

________________________________

 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210324/36c2830a/attachment.htm>