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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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