[Wien] Problem in SO calculation
Laurence Marks
L-marks at northwestern.edu
Tue May 28 15:16:09 CEST 2013
case.struct?
On Tue, May 28, 2013 at 7:57 AM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:
> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
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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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