[Wien] Invitation to connect on LinkedIn

2012-10-23 Thread Xu Zuo via LinkedIn 
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Xu Zuo requested to add you as a connection on LinkedIn:
  

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Saeid,

I'd like to add you to my professional network on LinkedIn.

- Xu

Accept invitation from Xu Zuo
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[Wien] Invitation to connect on LinkedIn

2012-10-23 Thread Xu Zuo via LinkedIn 
LinkedIn





Xu Zuo requested to add you as a connection on LinkedIn:
  

--

Saeid,

I'd like to add you to my professional network on LinkedIn.

- Xu

Accept invitation from Xu Zuo
http://www.linkedin.com/e/hkdd2o-h8mn6egf-1d/77q4aLF8a-dbNmmcGlp90DOvAVARfBOcUAZW3ymqWXObQhS/blk/I265023128_130/3wOtCVFbmdxnSVFbm8JrnpKqlZJrmZzbmNJpjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfP0PclYUcz4Pcz0Rdz99bTcPqTB3dARGbPcPdPsTdzsMczALrCBxbOYWrSlI/eml-comm_invm-b-in_ac-inv28/?hs=false&tok=009A92JncdABs1

View profile of Xu Zuo
http://www.linkedin.com/e/hkdd2o-h8mn6egf-1d/rso/89295785/LpDg/name/130766967_I265023128_130/?hs=false&tok=0-y8XQXfMdABs1
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[Wien] LAPW2 END

2012-10-23 Thread محمد ارشد فرحان 
ftsym',   'unknown','formatted',0
> and dnlapw2.error  i have found nothing
>
> dnstart.def i have found this:
>  6,'NiFe2O4.outputd','unknown','formatted',0
> 13,'NiFe2O4.in0_std','unknown','formatted',0
> 14,'NiFe2O4.in0','old','formatted',0
> 15,'NiFe2O4.in2',   'old','formatted',0
> 17,'NiFe2O4.in1',   'old','formatted',0
> 16,'NiFe2O4.test','unknown','formatted',0
> 20,'NiFe2O4.struct',  'old','formatted',0
> 81,'NiFe2O4.rsp','old','formatted',0
>  51,'NiFe2O4.clmsum','unknown','formatted',0
> and dnstart.error i have found nothing
>
> updstart.def i have found this :
> 6,'NiFe2O4.outputdup','unknown','formatted',0
> 13,'NiFe2O4.in0_std','unknown','formatted',0
> 14,'NiFe2O4.in0','old','formatted',0
> 15,'NiFe2O4.in2',   'old','formatted',0
> 17,'NiFe2O4.in1',   'old','formatted',0
> 16,'NiFe2O4.test','unknown','formatted',0
> 20,'NiFe2O4.struct',  'old','formatted',0
> 81,'NiFe2O4.rspup','old','formatted',0
>  51,'NiFe2O4.clmup','unknown','formatted',0
> and updstart.error i have found nothing
>
> uplapw1.def i have found this :
> 4,'NiFe2O4.klist',  'unknown','formatted',0
>  5,'NiFe2O4.in1',   'old','formatted',0
>  6,'NiFe2O4.output1up','unknown','formatted',0
> 10,'./NiFe2O4.vectorup', 'unknown','unformatted',9000
> 11,'NiFe2O4.energyup', 'unknown','formatted',0
> 18,'NiFe2O4.vspup',   'old','formatted',0
> 19,'NiFe2O4.vnsup',   'unknown','formatted',0
> 20,'NiFe2O4.struct', 'old','formatted',0
> 21,'NiFe2O4.scf1up',   'unknown','formatted',0
> 55,'NiFe2O4.vec','unknown','formatted',0
> 71,'NiFe2O4.nshup','unknown','formatted',0
>  7,'NiFe2O4.vorbup' ,'unknown','formatted',0
> 200,'./NiFe2O4.storeHinvup', 'replace','unformatted',9000
> and uplapw1.error i have found nothing
>
> and uplapw2 i have found this :
>  2,'NiFe2O4.nshup','unknown','formatted',0
>  3,'NiFe2O4.in1',   'unknown','formatted',0
>  4,'NiFe2O4.inso',   'unknown','formatted',0
>  5,'NiFe2O4.in2',   'old','formatted',0
>  6,'NiFe2O4.output2up','unknown','formatted',0
>  7,'NiFe2O4.vorbup','unknown','formatted',0
>  8,'NiFe2O4.clmvalup','unknown','formatted',0
> 10,'./NiFe2O4.vectorup', 'unknown','unformatted',9000
> 11,'NiFe2O4.weightup','unknown','formatted',0
> 13,'NiFe2O4.recprlist',  'unknown','unformatted',9000
> 14,'NiFe2O4.kgen','unknown','formatted',0
> 15,'NiFe2O4.tmpup',   'unknown','unformatted',0
> 16,'NiFe2O4.qtlup',   'unknown','formatted',0
> 17,'NiFe2O4.weightaverup','unknown','formatted',0
> 18,'NiFe2O4.vspup',   'old','formatted',0
> 19,'NiFe2O4.vnsup',   'unknown','formatted',0
> 20,'NiFe2O4.struct', 'old','formatted',0
> 21,'NiFe2O4.scf2up',   'unknown','formatted',0
> 22,'NiFe2O4.rotlm',   'unknown','formatted',0
> 23,'NiFe2O4.radwfup',   'unknown','formatted',0
> 24,'NiFe2O4.almblmup',   'unknown','formatted',0
> 26,'NiFe2O4.weighup',   'unknown','unformatted',0
> 27,'NiFe2O4.weighdn',   'unknown','unformatted',0
> 29,'NiFe2O4.energydn','unknown','formatted',0
> 30,'NiFe2O4.energyup', 'unknown','formatted',0
> 32,'NiFe2O4.qdmftup',   'unknown','formatted',0
> 34,'NiFe2O4.oubwinup',   'unknown','formatted',0
> 231,'NiFe2O4.dmftsym',   'unknown','formatted',0
> and uplapw2.error i have found nothing inside
>
> Hope this can help me
> Thanks in advance for your response and looking forward your response.
> kind regards
> Mohamed Ouaissa
>   --
> *De :* Mohamed ouaissa 
>
> *? :* A Mailing list for WIEN2k users 
> *Envoy? le :* Lundi 22 octobre 2012 17h52
>
> *Objet :* Re: [Wien] LAPW2 END
>
> 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 
> *? :* A Mailing list for WIEN2k users 
> *Envoy? 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
> lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
> Skype:  lyuka17 (home), lyuka18 (office)
> http://fti.udm.ru/content/view/25/103/lang,english/
> --
>
>
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>
>
>
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>
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>


-- 
*  ?*
Dept of Chemistry,
Pohang Univ of Sci & Tech
Pohang, Republic of Korea
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[Wien] LAPW2 END - Mixer ROTDEF

2012-10-23 Thread Peter Blaha 
grep rotdef *.fin 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  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" 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  >> mail.ru>
>>> *? :* A Mailing list for WIEN2k users >> zeus.theochem.tuwien.ac.at> 
>>> *Envoy? 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 
>>> lyuka17 at mail.ru  (office) lyuka17 at 
>>> gmail.com  (home)
>>> Skype:  lyuka17 (home), lyuka18 (office)
>>> http://fti.udm.ru/content/view/25/103/lang,english/
>>> --
>>>
>>>
>>> ___
>>> Wien mailing list