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<div dir="auto">Dear Prof. Blaha<br>
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<div dir="auto">Thanks a lot for your kind reply.<br>
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<div dir="auto">I thought it may be just counting of the raws of the occupied bands in the occupancy column .<br>
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<div dir="auto"> In fact, I have never used hf functional before and I wanted to test it's effect on the energy gap calculations.<br>
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<div dir="auto">Anyway, I deeply thank you for your help and your useful advises.<br>
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<div dir="auto">Kind regards<br>
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<div dir="auto">Tarek Hammad.<br>
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<div dir="auto"><br>
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<div class="gmail_quote">On Mar 24, 2021, at 10:12 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:
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<pre class="blue"><blockquote class="gmail_quote" style="margin: 0pt 0pt 1ex 0.8ex; border-left: 1px solid #729fcf; padding-left: 1ex;"> I would like to carry out hf calculations. This implies to construct the <br> inhf file. for that, I need to know the number of occupied (partially <br> occupied ) bands.<br> <br> As I read in different sources including UG of wien2k the number of <br> occupied bands can be extracted from the occupancy column existed in <br> case.scf file as indicated below.<br> <br> However, I am confused on how can I detect this number, for instance, <br> may I just count the number of occupied bands, if so, it should be (11 + <br> 1) bands.<br></blockquote><br>How do you know that the number of occupied bands SHOULD be 11 ???<br>How do you come to this number ??<br><br>PS: A HF calculation with 200-250 bands will be VERY expensive. In <br>particular, since unscreened HF converges very slowly with respect to <br>k-points.<br>Why would you like to do a HF calculation ???<br><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 1ex 0.8ex; border-left: 1px solid #729fcf; padding-left: 1ex;"> <br> Otherwise, considering the first column as shown, the number of occupied <br> bands could be (184+1) bands !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!.<br> <br> :BAN00174: 174 0.203210 0.250112 2.00000000<br> :BAN00175: 175 0.209459 0.251857 2.00000000<br> :BAN00176: 176 0.212357 0.252078 2.00000000<br> :BAN00177: 177 0.218086 0.257644 2.00000000<br> :BAN00178: 178 0.220687 0.261573 2.00000000<br> :BAN00179: 179 0.238035 0.265948 2.00000000<br> :BAN00180: 180 0.239720 0.278913 2.00000000<br> :BAN00181: 181 0.246640 0.284931 2.00000000<br> :BAN00182: 182 0.253976 0.298402 2.00000000<br> :BAN00183: 183 0.260600 0.318384 2.00000000<br> :BAN00184: 184 0.272470 0.324474 2.00000000<br> :BAN00185: 185 0.409208 0.482180 0.00000000<br> :BAN00186: 186 0.420900 0.501925 0.00000000<br> :BAN00187: 187 0.426796 0.504358 0.00000000<br> :BAN00188: 188 0.436583 0.522202 0.00000000<br> :BAN00189: 189 0.438990 0.523103 0.00000000<br> <br> Thanks a lot for your kind help<br> <br> Kind regards<br> <br> Tarek Hammad.<br> <br><hr><br> Wien mailing list<br> Wien@zeus.theochem.tuwien.ac.at<br> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br> SEARCH the MAILING-LIST at: <br> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br></blockquote></pre>
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