[Wien] An error while performing SCF

[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
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> SEARCH the MAILING-LIST at:
> >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >>
>
> --
> 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
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>
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