[Wien] Problem in SO calculation
Peram sreenivasa reddy
peramsreenivas at gmail.com
Tue May 28 14:57:53 CEST 2013
Dear Laurence,
I already copy pasted my case.inso file. Here i am
again giving my case.inso file.
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 6:20 PM, Laurence Marks <L-marks at northwestern.edu>wrote:
> 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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> >
> >
> >
> >
>
>
>
> --
> 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
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