<div dir="auto">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).<br><br><div data-smartmail="gmail_signature">---<br>Prof Laurence Marks<br>"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 24, 2021, 14:43 Tarek Hammad <<a href="mailto:hammad_tarek@hotmail.com">hammad_tarek@hotmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear wien2k team and users<br>
<br>
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>
<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>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HFEG7iM7krvUgxrDdrwiPScuTCXEcTMQ9nEQV4vlRH7U198HSD0obW6OirfGWCoz4iStWw$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HFEG7iM7krvUgxrDdrwiPScuTCXEcTMQ9nEQV4vlRH7U198HSD0obW6OirfGWCoz4iStWw$</a> <br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HFEG7iM7krvUgxrDdrwiPScuTCXEcTMQ9nEQV4vlRH7U198HSD0obW6OirfGWCrT4U1LVg$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HFEG7iM7krvUgxrDdrwiPScuTCXEcTMQ9nEQV4vlRH7U198HSD0obW6OirfGWCrT4U1LVg$</a> <br>
</blockquote></div>