[Wien] Problem in SO calculation

[Peram sreenivasa reddy]

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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-- 
*P.V.SREENIVASA REDDY*
*Research Scholar *
*Indian Institute of Technology*
*Hyderabad*
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