[Wien] LAPW2 END - Mixer ROTDEF
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Oct 23 12:19:10 CEST 2012
grep rotdef *.f in SRC_mixer gives:
initatoms.f: call rotdef
latgen.f:!c CALL ROTDEF (NAT)
rotdef.f:SUBROUTINE ROTDEF
You can see that the rotdef call has been moved from latgen to initatoms.f and
in addition it does not have an argument (NAT) anymore.
So there was for a short time a buggy version on the web and upgrading to the new version
should fix this problem.
Am 23.10.2012 07:35, schrieb 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 пишет:
>>> > 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
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
More information about the Wien
mailing list