[Wien] An error while performing SCF

Tue Apr 23 09:07:28 CEST 2013

Dear Pieper
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.

Kind Regards
M. Sajjad

On Mon, Apr 22, 2013 at 10:54 PM, pieper <pieper at ifp.tuwien.ac.at> wrote:

> Dear Sajjad,
>
> 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.
>
> So far your dayfile looks ok to me, though I don't know the meaning of
> '17pf+0w'
> at the end of the lapw0 line. This reads 0pf+0w in my successful cases.
>
> 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.
>
> This is the whole dayfile? There is no error message in the dayfile? Is
> there a not-empty error file in the case directory?
>
> 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?
>
> 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.
>
> My best guess is that somehow the case directory got messed up. In such a
> case I tend to
>
> -create a new case,
> - copy only the old .struct file into the corresponding directory
> - rename this struct file to the new case name
> - look with structgen if that went ok
> - run the initialization and the SCF
>
> Best luck
>
> Martin Pieper
>
>
> Am 19.04.2013 18:02, schrieb Muhammad Sajjad:
>
>> Dear Pieper
>> Thank you for your consistent cooperation. The statement of dayfile is
>>
>> SHOW DAYFILE
>>
>>
>> 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
>>
>> lapw2 -up -c (19:41:56)
>>
>> 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.
>> So what should I do in next?
>>
>> True Regards
>> M. Sajjad
>>
>> On Fri, Apr 19, 2013 at 3:48 PM, pieper <pieper at ifp.tuwien.ac.at> wrote:
>>
>> Dear Sajjad,
>>
>> good to know that you have found the button 'show dayfile' ... but what
>> does the dayfile say? It should give more details than STDOUT.
>>
>> Are you using Wien2k-8 now? In that case an update might be a good idea.
>>
>> Is this case larger than the cases you calculated without errors? With 4GB
>> on core i5 you may run into memory limits with a magnetic "transition
>> metal
>> doped CdTe for 25 percent doping concentration" (see UG installation
>> section for memory requirements).
>>
>> Best luck,
>>
>> Martin Pieper
>>
>> On Fri, 19 Apr 2013 12:49:06 +0800, Muhammad Sajjad <sajjadpu at gmail.com>
>>
>> wrote:
>> Dear  Pieper
>> Yes I have "show dayfile". i m using w2web. YES I have successfully
>> completed my calculations with this system but i used wien2k version 8.
>> No
>> error appears in initialization. one more thing, I have run same SCF on
>> wien2k version 8 and it is finished successfully. I am running spin
>> polarized calculations. In this case Lattice constant is 6.109 A.Kindly
>> help me to solve this problem.
>> Regards
>> M. Sajjad
>>
>>
>> On Fri, Apr 19, 2013 at 12:31 AM, pieper <pieper at ifp.tuwien.ac.at>
>> wrote:
>>
>> Dear Sajjad,
>>
>> you still is next to no information - I doubt anybody can help you.
>>
>> One of the first things you should do is take a look into the dayfile
>> (if
>> you use w2web its in the utilities menu).
>>
>> Did you succeed with any calculations on your Lenovo laptop?
>> -->If no, try TiC, following the UG until it works.
>>
>> -->If yes, did you succeed to run a SCF with that struct file? Maybe in
>> a
>> fresh directory (new case)?
>>
>>    -->>If no, did you use w2web? At least for the setup? Were there any
>> errors/warnings during initialization?
>>
>>    -->>If yes, what did you change after the successful run?
>>
>> I am a little suspicious about you mentioning 'lapw2c': Is this a
>> complex
>> case (magnetic or without inversion)?
>>
>> Best luck,
>>
>> Martin Pieper
>>
>> On Thu, 18 Apr 2013 23:51:18 +0800, Muhammad Sajjad
>> <sajjadpu at gmail.com>
>> wrote:
>> > Respected members
>> >
>> > Sorry, some text was missing in the first mail. Please read the
>> following
>> > now.
>> >
>> > I am using wien2k_12 version. I tried to perform an SCF for a
>> > transition
>> > metal doped CdTe for 25 percent doping concentration. My system is
>> Lenovo
>> > (laptop) core i5 with 4GB RAM.
>> > When SCF starts,  it proceeds as
>> > Show STDOUT
>> >
>> >  LAPW0 END
>> >  LAPW1 END
>> >  LAPW1 END
>> > After this, SCF runs for long time on *lapw2c. *
>> >
>> > *When *I checked the error file, then found an error " error in
>> lapw2"
>> >
>> > Please help me to overcome this problem.
>> >
>> > True Regards
>> >
>> > M. Sajjad
>>
>> --
>> Dr. Martin Pieper
>> Karl-Franzens University
>> Experimentalphysik
>> Universitätsplatz 5
>> A-8010 Graz
>> Austria
>> Tel. +43-316-380-8564
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>>
>>
>> --
>> Dr. Martin Pieper
>> Karl-Franzens University
>> Experimentalphysik
>> Universitätsplatz 5
>> A-8010 Graz
>> Austria
>> Tel. +43-316-380-8564
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