[Wien] Problem in SO calculation

[Laurence Marks]

Noooooooooooooooo!

Please do not change 0.3 to 0.8, and in fact do not change the 0.3 at
all and do not use -in1ef. I suggest leaving the linearization
energies alone unless you are really experienced.

Your problem is almost certainly in the format of your case.inso or
similar. You should probably attached your struct file and someone
else can help you.

N.B.,  -ec 0.000001 is not really useful in most cases, I suggest just
using -ec 0.0001 -cc 0.0001.

On Tue, May 28, 2013 at 7:44 AM, Peram sreenivasa reddy
<peramsreenivas at gmail.com> wrote:
> Dear Ghosh,
>
>                  I changed the value 0.3 to 0.8 and give a command as
> 'runsp_lapw -so -ec 0.000001 –in1ef '. But it showing below same error.
>
>
> hup: Command not found.
> ERROR: option –in1ef does not exist!
>
>  LAPW0 END
>  LAPW1 END
>  LAPW1 END
> LAPWSO END
> L2main - QTL-B Error
>
>
> On Tue, May 28, 2013 at 5:57 PM, Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>
> wrote:
>>
>> The default value 0.30 has to be changed. Use the –in1ef switch in
>> runsp_lapw
>>
>>
>>
>>
>>
>>
>>
>> From: wien-bounces at zeus.theochem.tuwien.ac.at
>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peram
>> sreenivasa reddy
>> Sent: Tuesday, May 28, 2013 5:46 PM
>>
>>
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] Problem in SO calculation
>>
>>
>>
>> Dear Ghosh,
>>
>> These are my case.in1 and case.inso files
>>
>> case.in1:
>>
>> WFFIL  EF=.01061   (WFFIL, WFPRI, ENFIL, SUPWF)
>>   9.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>> APW/LAPW)
>>  0    0.30      0.000 CONT 1
>>  0   -3.72      0.001 STOP 1
>>  1   -2.07      0.002 CONT 1
>>  1    0.30      0.000 CONT 1
>>  2    0.30      0.005 CONT 1
>>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>> APW/LAPW)
>>  0    0.30      0.000 CONT 1
>>  0   -4.35      0.001 STOP 1
>>  1   -2.58      0.002 CONT 1
>>  1    0.30      0.000 CONT 1
>>  2    0.30      0.005 CONT 1
>>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>> APW/LAPW)
>>  1    0.30      0.000 CONT 1
>>  1   -4.80      0.001 STOP 1
>>  0    0.30      0.000 CONT 1
>> K-VECTORS FROM UNIT:4   -9.0       5.0    95   emin/emax/nband
>>
>> case.inso:
>>
>> WFFIL
>> 4  0  0                 llmax,ipr,kpot
>> -10  1.5                Emin, Emax
>>     0 0 1                           h,k,l (direction of magnetization)
>>  3                       number of atoms with RLO
>> 1 -2.07 0.002 CONT             atom-number, E-param for RLO
>> 2 -2.58 0.002 CONT             atom-number, E-param for RLO
>> 3 -4.80 0.001 STOP             atom-number, E-param for RLO
>> 0  0                     number of atoms without SO, atomnumbers
>>
>>
>>
>>
>> On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>
>> wrote:
>>
>> Please attach your case.in1(c) and case.inso files
>>
>>
>>
>> Suddhasattwa
>>
>>
>>
>> From: wien-bounces at zeus.theochem.tuwien.ac.at
>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peram
>> sreenivasa reddy
>> Sent: Tuesday, May 28, 2013 5:33 PM
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] Problem in SO calculation
>>
>>
>>
>> Dear Ghosh and Stefaan,
>>
>> Thank you very much for your replay. I completed SO for non magnetic case.
>> Now i want to run SO in magnetic case. This error came while running in
>> Magnetic case.
>>
>> Dear Ghosh sir, I tried your commands. Still same error is coming.
>>
>> On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier
>> <Stefaan.Cottenier at ugent.be> wrote:
>>
>>
>> See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html
>>
>> Stefaan
>>
>>
>>
>>                  I got error like below while running SO calculation.
>> Can i  know how to rectify it.
>>
>>   LAPW0 END
>>   LAPW1 END
>>   LAPW1 END
>> LAPWSO END
>> L2main - QTL-B Error
>>
>>
>>
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>>
>>
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>>
>>
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>
>
>
> --
> P.V.SREENIVASA REDDY
> Research Scholar
> Indian Institute of Technology
> Hyderabad



-- 
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