[Wien] LAPW2 END - Mixer ROTDEF

[Gavin Abo]

Prof. Marks, thanks for your comment. Below is some more information.

Normal spinel NiFe2O4 is assumed with

Space group: 227 Fd-3m [origin 2]
a = b = c =  15.760332 bohr
Ni: (0.875,0.875,0.875)
Fe: (0.5,0.5,0.5)
O : (0.262,0.262,0.262)

In Wien2k 11.1 (Release 14/6/2011), the scf cycle runs without error.

In SRC_mixer/latgen.f, there is:

!.....DEFINE ROTATION MATRICES IN NONSYMMORPIC CASE
!c CALL ROTDEF(NAT)

If I remove "!c", then run the scf cycle, I get the "ROTDEF - Error" in 
the first cycle.

Just to be sure, I ran "x patchsymm" and still get the error using the 
NiFe2O4.struct_new (renamed of course to NiFe2O4.struct). Doing this, I 
seem to able to reproduce the users reported error.

  "Wien2k 11.1 (Release 5/4/2011)" is no longer available in the 
download section of the Wien2k website, but my guess is the call to 
ROTDEF is not commented with "!c".

I assume there is a reason why the "!c" also exists in Wien2k 12.1.

On 10/22/2012 8:34 PM, Laurence Marks wrote:
>
> I suggest doing "x patchsymm" and checking that the positions and 
> symmetry operations are right first.  This sounds like a user setup 
> error, but I am guessing based upon incomplete data.
>
> ---------------------------
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu> 
> 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what 
> nobody else has thought"
> Albert Szent-Gyorgi
>
> On Oct 22, 2012 8:39 PM, "Gavin Abo" <gsabo at crimson.ua.edu 
> <mailto:gsabo at crimson.ua.edu>> wrote:
>
>     Dear list,
>
>     The full output that I got from Mohamed:
>     -----------------------------
>     $ runsp_lapw
>     hup: Command not found.
>      LAPW0 END
>      LAPW1 END
>      LAPW1 END
>      LAPW2 END
>      LAPW2 END
>      CORE  END
>      CORE  END
>     ROTDEF - Error
>
>     >   stop error
>     -----------------------------
>
>     The terminal command:
>
>     cat $WIENROOT/VERSION
>
>     will most likely return
>
>     Wien2k 11.1 (Release 5/4/2011)
>
>     According to the past post:
>
>     http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014706.html
>
>     I believe the mixer (latgen.f) called the ROTDEF subroutine.
>
>     It seems that the mixer was updated in Wien2k 11.1 (Release
>     14/6/2011), so upgrading to a newer Wien2k version should resolve
>     the error.
>
>     On 10/22/2012 11:52 AM, Mohamed ouaissa wrote:
>>     Dear wien2k users,
>>     for more informations i calculate spinpolarized of NiFe2O4 
>>     ferrimagnetic when i wrote my command runsp_lapw  he run normaly
>>     but stopped at LAPW2 END.
>>     Im using wien2k_11.
>>     Thanks in advance for your response
>>
>>     ------------------------------------------------------------------------
>>     *De :* Lyudmila Dobysheva <lyuka17 at mail.ru> <mailto:lyuka17 at mail.ru>
>>     *À :* A Mailing list for WIEN2k users
>>     <wien at zeus.theochem.tuwien.ac.at>
>>     <mailto:wien at zeus.theochem.tuwien.ac.at>
>>     *Envoyé le :* Lundi 22 octobre 2012 14h46
>>     *Objet :* Re: [Wien] LAPW2 END
>>
>>     21.10.2012 15:02, Mohamed ouaissa ?????:
>>     > when i start runsp_lapw it stops after LAPW2 as it shown below:
>>     > hup: Command not found.
>>     >  LAPW0 END
>>     >  LAPW1 END
>>     >  LAPW1 END
>>     >  LAPW2 END
>>     > who can tell me what i should do or where i did a mistake?
>>
>>     Nobody can.
>>     There is no information in your letter.
>>
>>     Best wishes
>>       Lyudmila Dobysheva
>>     ------------------------------------------------------------------
>>     Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
>>     426001 Izhevsk, ul.Kirova 132
>>     RUSSIA
>>     ------------------------------------------------------------------
>>     Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
>>     E-mail: lyu at otf.pti.udm.ru <mailto:lyu at otf.pti.udm.ru>
>>     lyuka17 at mail.ru <mailto:lyuka17 at mail.ru> (office)
>>     lyuka17 at gmail.com <mailto:lyuka17 at gmail.com> (home)
>>     Skype:  lyuka17 (home), lyuka18 (office)
>>     http://fti.udm.ru/content/view/25/103/lang,english/
>>     ------------------------------------------------------------------
>>
>>
>>     _______________________________________________
>>     Wien mailing list
>>     Wien at zeus.theochem.tuwien.ac.at
>>     <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>>
>>     _______________________________________________
>>     Wien mailing list
>>     Wien at zeus.theochem.tuwien.ac.at  <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>     http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121022/1a595963/attachment.htm>