<div dir="ltr">Dear Prof. P. Blaha,<div>because there are several calculation files already carried out on my pc, I have tested both scripts for nm(with & without so), sp(
with & without so
) without any problem.<br></div><div>Thank you very much</div><div>H.Bouafia</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le lun. 31 mai 2021 à 07:06, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I can confirm the problems with x qtl -p.<br>
<br>
Actually, there are several problems:<br>
<br>
set so was missing in qtlpara_lapw, as already found.<br>
<br>
As Laurence Marks suspected, the setting of "-1" in qtl.def for some <br>
files with "unknown" presence causes errors (-1 forces a "read-only" <br>
open statement, but this requires that the file is present.)<br>
<br>
The qtl program requires the presence of case.scf2 und case.weight, <br>
which are produced by lapw2. Thus it is mandatory to run x lapw2 <br>
-fermi (-p) when you execute lapw1 with a new k-mesh).<br>
<br>
I changed the x_lapw script and include this lapw2 step before the qtl <br>
program is executed.<br>
<br>
I attach the modified qtlpara_lapw and x_lapw<br>
<br>
Please let me know if it works that way in all cases (I have not tested <br>
-so, spin-polarization or -hf, but in principle the fix includes these <br>
options).<br>
<br>
<br>
<br>
Am 29.05.2021 um 18:15 schrieb Hamza Bouafia:<br>
> Dear Prof. Gavin,<br>
> indeed, the addition of "set so" solves the problem of the error <br>
> "undefined variable" but gives a new error:<br>
> ##############<br>
> running QTL in parallel mode<br>
> calculating QTL's from parallel vectors<br>
> QTL - Error<br>
> 0.057u 0.043s 0:00.08 112.5% 0+0k 0+48io 0pf+0w<br>
> ##############<br>
> In attached files you find error and def files<br>
> sincerely<br>
> <br>
> Le sam. 29 mai 2021 à 17:02, Abo, Gavin Sky <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a> <br>
> <mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>> a écrit :<br>
> <br>
> When I implemented Prof. Blaha's fix put into WIEN2k 21.1, I took it<br>
> as given at:<br>
> <br>
> <br>
> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html</a><br>
> <<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html</a>><br>
> <br>
> <br>
> The "so: Undefined variable" suggests I may have been missing<br>
> something which Prof. Blaha may have had his personal file when he<br>
> tested the change to qtlpara_lapw that never made it into WIEN2k 21.1.<br>
> <br>
> <br>
> It might be that "set so" needs added, similar to lapw2para_lapw,<br>
> near the top of the qtlpara_lapw file like:<br>
> <br>
> <br>
> set sc<br>
> set so # semicore-switch<br>
> set cmplx<br>
> <br>
> You could maybe give that a try to see if it fixes the "so:<br>
> Undefined variable" error. Though, it is also possible another<br>
> error will reveal itself after that.<br>
> <br>
> <br>
> On 5/29/2021 9:02 AM, Laurence Marks wrote:<br>
>> This might be a recent addition if "-1" in the def, I will leave<br>
>> it to Peter..<br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a><br>
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