[Wien] error in runfsm_lapw: vresp: Undefined variable.

[Laurence Marks]

Please note: a magnetic moment of 50.4 may diverge or otherwise behave very
badly -- I hope this was a typo.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Fri, Nov 4, 2022, 6:38 AM Dr. KISHOR KUMAR डॉ. किशोर कुमार <
kksuthar at live.com> wrote:

> Dear Prof. Peter Blaha,
>
> Thanking you very much for your reply and help.
>
> Now script works and calculation is going on.
>
> regards,
>
>
> Reply to Pascal:
>
> Dear Pascal,
>
> Thanking you for your mail.
>
> By the way, I am calculating fsm-calculation for NiFe2O4 (inverse spinel
> structure) doped with Pr (15%) at Octahedral  Fe-site.
>
> To get the desired concentration of Pr, I have created supercell
> consisting 168 atoms. Accordingly, I have 24 formula unit of NiFe2O4 in
> supercell and total moment required per formula unit for Pr doped NiFe2O4
> comes to 50.4.
>
> Regards,
>
>
>
> Dr. KISHOR KUMAR/डॉ. किशोर कुमार
> Department of Physics/भौतिक विज्ञान विभाग
> Mohanlal Sukhadia University, Udaipur 313001
> मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
> Rajasthan, India | Mob. No. +91-8003180325
> राजस्थान, भारत | मो. न. +91-8003180325
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter
> Blaha <peter.blaha at tuwien.ac.at>
> *Sent:* Thursday, November 3, 2022 4:47 PM
> *To:* wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.
>
> Thanks for the report.
>
> This is a bug in runfsm_lapw for complex calculations (no inversion).
> The setting of tau and vresp is done only in case of inversion symmetry.
>
> The attached file should fix it. Copy it into $WIENROOT.
>
> Regards
> Peter Blaha
>
> Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:
> > Dear Wien2k developers,
> >
> > I have encountered an error during fixed spin moment calculation in
> > WIEN2k (version 21) as mentioned below:
> > [2]    Done                          ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> >   LAPW0 END
> >   LAPW0 END
> >   LAPW1 END
> > [2]    Done                          ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> >   LAPW1 END
> >   LAPW1 END
> >   LAPW1 END
> >   LAPW1 END
> > [5]  + Done                          ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> > [4]  + Done                          ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> > [3]  + Done                          ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> > [1]  + Done                          ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> > vresp: Undefined variable.
> >
> > ======
> > command to run fsm calculation is given as
> >
> > runfsm_lapw -m 50.4 -p -ec 0.0001 -i 100
> >
> > There is no error when I run normal spin polarized calculation with
> > runsp_lapw script.
> >
> > Please help me out from this error.
> >
> > Regards,
> >
> > Dr. KISHOR KUMAR/डॉ. किशोर कुमार
> > Department of Physics/भौतिक विज्ञान विभाग
> > Mohanlal Sukhadia University, Udaipur 313001
> > मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
> > Rajasthan, India | Mob. No. +91-8003180325
> > राजस्थान, भारत | मो. न. +91-8003180325
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
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> > SEARCH the MAILING-LIST at:
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>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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