<div dir="ltr"><div><div><div><div><div>Dear Pieper<br></div>Thank you for your consistent cooperation. The statement of dayfile is<br><h3>Show dayfile</h3>
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<form action="/util/dayfile.pl" method="POST">
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<pre>Calculating SCF in /root/SCF
on fedora17 with PID 4016
using WIEN2k_12.1 (Release 22/7/2012) in /root/w2k12
start (Thu Apr 18 19:38:37 CST 2013) with lapw0 (40/99 to go)
cycle 1 (Thu Apr 18 19:38:37 CST 2013) (40/99 to go)
> lapw0 (19:38:37) 5.102u 0.072s 0:05.26 98.2% 0+0k 3328+3344io 17pf+0w
> lapw1 -up -c (19:38:42) 92.440u 1.136s 1:34.93 98.5% 0+0k 8656+190936io 43pf+0w
> lapw1 -dn -c (19:40:17) 97.135u 1.081s 1:38.90 99.3% 0+0k 0+190880io 0pf+0w</pre><pre>> lapw2 -up -c (19:41:56)</pre><br></div>Now in using 12.1 version as mentioned in showday file. All the calculations, I have done, are the same. I mean same calculations are running fine with version 8 of wien2k. <br>
</div>So what should I do in next?<br><br></div>True Regards<br></div>M. Sajjad<br><div><div><div><div><br></div></div></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Apr 19, 2013 at 3:48 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>
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>
<br>
<br>
<br>
On Fri, 19 Apr 2013 12:49:06 +0800, Muhammad Sajjad <<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>><br>
<div class="HOEnZb"><div class="h5">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">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">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. +43-316-380-8564<br>
>> _______________________________________________<br>
>> Wien mailing list<br>
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>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at:<br>
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>><br>
<br>
--<br>
Dr. Martin Pieper<br>
Karl-Franzens University<br>
Experimentalphysik<br>
Universitätsplatz 5<br>
A-8010 Graz<br>
Austria<br>
Tel. +43-316-380-8564<br>
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</div></div></blockquote></div><br></div>