<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt">Dear Prof. Tran<br><br><font size="3">Thank you very much for your replay. I'm using cluster for this calculation.<br>the :BAN in case.scf is in the following, as you said the last </font><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="3">column is occupancy but it is less than 11?</font><font size="3"> is it right?<br>with Best Regards<br>Ali</font><br><br> Bandranges (emin - emax) and occupancy:<br>:BAN00070: 70 0.428082 0.509292 1.00000000<br>:BAN00071: 71 0.440837 0.511967 1.00000000<br>:BAN00072: 72 0.460794 0.520858 1.00000000<br>:BAN00073: 73 0.471917 0.522531
1.00000000<br>:BAN00074: 74 0.471972 0.529510 1.00000000<br>:BAN00075: 75 0.495224 0.541786 1.00000000<br>:BAN00076: 76 0.496657 0.544179 1.00000000<br>:BAN00077: 77 0.509514 0.760574 0.51995576<br>:BAN00078: 78 0.509898 0.765628 0.40435460<br>:BAN00079: 79 0.604807 0.829075 0.03620490<br>:BAN00080: 80 0.615796 0.867992 0.01107466<br>:BAN00081: 81 0.801158 0.905668 0.00000000<br>:BAN00082: 82 0.802653 0.905668 0.00000000<br>:BAN00083: 83 0.846712 0.913216
0.00000000<br>:BAN00084: 84 0.866694 0.925919 0.00000000<br>:BAN00085: 85 0.920677 1.009571 0.00000000 <br><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"><font color="#000000"></font></font><div><span><br></span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> "f.tran@pci.uzh.ch" <f.tran@pci.uzh.ch><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, January 7, 2013 1:29 PM<br> <b><span style="font-weight:
bold;">Subject:</span></b> Re: [Wien] case.inhf<br> </font> </div> <br>
<div id="yiv2105962653"><font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2">11 can not be the number of occupied bands. Search for :BAN in case.scf<br>and then you can see how many bands are occupied (the last column is the occupancy).<br><br>Furthermore, your system (Bi2Sr2CaCu2O8) looks maybe too big for hybrid calculations.<br>I don't know what computer ressources you have, but I doubt that you can do a hybrid calculations<br>on this system (hybrid calculations are VERY expensive).<br><br>F. Tran<br><br><font color="#990099">-----wien-bounces@zeus.theochem.tuwien.ac.at wrote: -----</font><div style="padding-left:5px;"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px;">To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>From: ali ghafari <br>Sent by: wien-bounces@zeus.theochem.tuwien.ac.at<br>Date: 01/07/2013 12:51PM<br>Subject: Re: [Wien] case.inhf<br><br><div
style="background-color:rgb(255, 255, 255);font-family:times new roman, new york, times, serif;font-size:12pt;"><font color="#000000">Dear Prof. Tran<br>regarding your suggestion about ' nband' in case.inhf.<br>In the Bi2Sr2CaCu2O8 compound I would like to use B3LYP, while the occupation number is about 11 at the case.scf.<br>The question is that when I put any numbers less than 100 the error appears due to the less value of 'nband' and calculation is stoped. <br>What is your advice?<br> Wwith Best Regards<br>Ali<br><div><span><br></span></div><div><br></div> <div style="font-family:times new roman, new york, times, serif;font-size:12pt;"> <div style="font-family:times new roman, new york, times, serif;font-size:12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> "tran@theochem.tuwien.ac.at" <tran@theochem.tuwien.ac.at><br> <b><span
style="font-weight:bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight:bold;">Sent:</span></b> Thursday, September 20, 2012 1:40 PM<br> <b><span style="font-weight:bold;">Subject:</span></b> Re: [Wien] case.inhf<br> </font> </div> <br>
Search for :BAN in case.scf. The last column is the occupation number.<br><br>On Thu, 20 Sep 2012, ali ghafari wrote:<br><br>> Dear Prof. Tran<br>> Thank you very much for your replay.<br>> But Could you please explain to me how can I find the number of partially occupied band in case.scf?<br>> I can not find any explanation in the UG.<br>> <br>> Best Regards<br>> Ali<br>> <br>> <br>> <br>> ________________________________<br>> From: "<a rel="nofollow" ymailto="mailto:tran@theochem.tuwien.ac.at" target="_blank" href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>" <<a rel="nofollow" ymailto="mailto:tran@theochem.tuwien.ac.at" target="_blank" href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>><br>> To: A Mailing list for WIEN2k users <<a rel="nofollow" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank"
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>> <br>> Sent: Wednesday, September 19, 2012
1:06 PM<br>> Subject: Re: [Wien] case.inhf<br>> <br>> Why not, but I think that it is not really more simple than just looking<br>> at the number n_occ of (partially) occupied bands in case.scf and choosing<br>> nband = n_occ + a few more bands. But remember that nband in case.inhf is<br>> a parameter (similar to R*K_max) which has to be tested.<br>> <br>> One last thing: the purpose of nband in case.in1 is not at all the same<br>> as nband in case.inhf.<br>> <br>> F. Tran<br>> <br>> On Wed, 19 Sep 2012, ali ghafari wrote:<br>> <br>> > Dear Prof. Blaha<br>> > <br>> > For hybrid functionals case.inhf is necessary as discussed in the UG on pages 49 and 97. But the value of "nband' at case.inhf is confusing. on the page 97 of UG has mentioned " .... nband should be at least equal to the number of (partially) occupied bands plus one". While at the line 5 of case.in1 the value of nband
is automatically determined ( UG page 102) by " nband = ne ∗ 2.0 + 5 " which is number of eigenvalues. Can we consider inband of case.inhf is equals: (eigenvalues -5)/2+1 which is extracted from case.in1?<br>> > <br>> > <br>> > Best Regards<br>> > Ali<br>> _______________________________________________<br>> Wien mailing list<br>> <a rel="nofollow" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>_______________________________________________<br>Wien mailing list<br><a rel="nofollow" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a rel="nofollow" target="_blank"
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