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

[Dr. KISHOR KUMAR डॉ. किशोर कुमार]

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
>
>
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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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