Dear Pieper<div>Thank you for your guidance. We re-install our operating system and then Wien2k 12.1. I think problem was in installation. Now it is working properly.</div><div><br></div><div>Kind Regards</div><div>M. Sajjad <br>
<br><div class="gmail_quote">On Mon, Apr 22, 2013 at 10:54 PM, pieper <span dir="ltr"><<a href="mailto:pieper@ifp.tuwien.ac.at" target="_blank">pieper@ifp.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Sajjad,<br>
<br>
I waited a little to see if another more experienced user might be able to help with the little information you provide. I admit that I appear to be unable to do so.<br>
<br>
So far your dayfile looks ok to me, though I don't know the meaning of<br>
'17pf+0w'<br>
at the end of the lapw0 line. This reads 0pf+0w in my successful cases.<br>
<br>
I am a little surprised by the timing: a little mor than 1 s in lapw1 for a complex case with presumably low symmetry and large unit cell in non-parallel mode seems short. But since you do not tell us anything about your structure this is hard to tell.<br>
<br>
This is the whole dayfile? There is no error message in the dayfile? Is there a not-empty error file in the case directory?<br>
<br>
When you say that the same calculations work fine with Wien2k-8, was this on same laptop and the difficulties appeared when you updated to version12.1? Is this the only case where you have this difficulty?<br>
<br>
Did you start working with 12.1 in a fresh directory with only the case-struct file in it? Or did you try to reload and continue some case you saved in version 8? I do not know if there might be problems with this.<br>
<br>
My best guess is that somehow the case directory got messed up. In such a case I tend to<br>
<br>
-create a new case,<br>
- copy only the old .struct file into the corresponding directory<br>
- rename this struct file to the new case name<br>
- look with structgen if that went ok<br>
- run the initialization and the SCF<br>
<br>
Best luck<br>
<br>
Martin Pieper<br>
<br>
<br>
Am 19.04.2013 18:02, schrieb Muhammad Sajjad:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Pieper<br>
Thank you for your consistent cooperation. The statement of dayfile is<br>
<br></div>
SHOW DAYFILE<div><div class="h5"><br>
<br>
Calculating SCF in /root/SCF<br>
on fedora17 with PID 4016<br>
using WIEN2k_12.1 (Release 22/7/2012) in /root/w2k12<br>
<br>
start (Thu Apr 18 19:38:37 CST 2013) with lapw0 (40/99 to go)<br>
<br>
cycle 1 (Thu Apr 18 19:38:37 CST 2013) (40/99 to go)<br>
<br>
lapw0 (19:38:37) 5.102u 0.072s 0:05.26 98.2% 0+0k 3328+3344io 17pf+0w<br>
lapw1 -up -c (19:38:42) 92.440u 1.136s 1:34.93 98.5% 0+0k 8656+190936io 43pf+0w<br>
lapw1 -dn -c (19:40:17) 97.135u 1.081s 1:38.90 99.3% 0+0k 0+190880io 0pf+0w<br>
<br>
lapw2 -up -c (19:41:56)<br>
<br>
Now in using 12.1 version as mentioned in showday file. All the<br>
calculations, I have done, are the same. I mean same calculations are<br>
running fine with version 8 of wien2k.<br>
So what should I do in next?<br>
<br>
True Regards<br>
M. Sajjad<br>
<br>
On Fri, Apr 19, 2013 at 3:48 PM, pieper <<a href="mailto:pieper@ifp.tuwien.ac.at" target="_blank">pieper@ifp.tuwien.ac.at</a>> wrote:<br>
<br>
Dear Sajjad,<br>
<br>
good to know that you have found the button 'show dayfile' ... but what<br>
does the dayfile say? It should give more details than STDOUT.<br>
<br>
Are you using Wien2k-8 now? In that case an update might be a good idea.<br>
<br>
Is this case larger than the cases you calculated without errors? With 4GB<br>
on core i5 you may run into memory limits with a magnetic "transition metal<br>
doped CdTe for 25 percent doping concentration" (see UG installation<br>
section for memory requirements).<br>
<br>
Best luck,<br>
<br>
Martin Pieper<br>
<br>
On Fri, 19 Apr 2013 12:49:06 +0800, Muhammad Sajjad <<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>><br>
<br>
wrote:<br>
Dear Pieper<br>
Yes I have "show dayfile". i m using w2web. YES I have successfully<br>
completed my calculations with this system but i used wien2k version 8.<br>
No<br>
error appears in initialization. one more thing, I have run same SCF on<br>
wien2k version 8 and it is finished successfully. I am running spin<br>
polarized calculations. In this case Lattice constant is 6.109 A.Kindly<br>
help me to solve this problem.<br>
Regards<br>
M. Sajjad<br>
<br>
<br>
On Fri, Apr 19, 2013 at 12:31 AM, pieper <<a href="mailto:pieper@ifp.tuwien.ac.at" target="_blank">pieper@ifp.tuwien.ac.at</a>><br>
wrote:<br>
<br>
Dear Sajjad,<br>
<br>
you still is next to no information - I doubt anybody can help you.<br>
<br>
One of the first things you should do is take a look into the dayfile<br>
(if<br>
you use w2web its in the utilities menu).<br>
<br>
Did you succeed with any calculations on your Lenovo laptop?<br>
-->If no, try TiC, following the UG until it works.<br>
<br>
-->If yes, did you succeed to run a SCF with that struct file? Maybe in<br>
a<br>
fresh directory (new case)?<br>
<br>
-->>If no, did you use w2web? At least for the setup? Were there any<br>
errors/warnings during initialization?<br>
<br>
-->>If yes, what did you change after the successful run?<br>
<br>
I am a little suspicious about you mentioning 'lapw2c': Is this a<br>
complex<br>
case (magnetic or without inversion)?<br>
<br>
Best luck,<br>
<br>
Martin Pieper<br>
<br>
On Thu, 18 Apr 2013 23:51:18 +0800, Muhammad Sajjad<br>
<<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>><br>
wrote:<br>
> Respected members<br>
><br>
> Sorry, some text was missing in the first mail. Please read the<br>
following<br>
> now.<br>
><br>
> I am using wien2k_12 version. I tried to perform an SCF for a<br>
> transition<br>
> metal doped CdTe for 25 percent doping concentration. My system is<br>
Lenovo<br>
> (laptop) core i5 with 4GB RAM.<br>
> When SCF starts, it proceeds as<br>
> Show STDOUT<br>
><br>
> LAPW0 END<br>
> LAPW1 END<br>
> LAPW1 END<br>
> After this, SCF runs for long time on *lapw2c. *<br>
><br>
> *When *I checked the error file, then found an error " error in<br>
lapw2"<br>
><br>
> Please help me to overcome this problem.<br>
><br>
> True Regards<br>
><br>
> M. Sajjad<br>
<br>
--<br>
Dr. Martin Pieper<br>
Karl-Franzens University<br>
Experimentalphysik<br>
Universitätsplatz 5<br>
A-8010 Graz<br>
Austria<br>
Tel. <a href="tel:%2B43-316-380-8564" value="+433163808564" target="_blank">+43-316-380-8564</a><br>
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<br>
--<br>
Dr. Martin Pieper<br>
Karl-Franzens University<br>
Experimentalphysik<br>
Universitätsplatz 5<br>
A-8010 Graz<br>
Austria<br>
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