[Wien] An error while performing SCF
pieper
pieper at ifp.tuwien.ac.at
Mon Apr 22 16:54:45 CEST 2013
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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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