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

[pboulet]

Hello,

Without knowing more about your system, it is difficult to help you.

At first sight, it seems you have set a very (very!) high magnetic moment (50.4). Is it correct?

What is the ‘vresp’ variable? Should not it be the case.vresp file?

Best,
Pascal

> Le 3 nov. 2022 à 08:12, Dr. KISHOR KUMAR डॉ. किशोर कुमार <kksuthar at live.com> a écrit :
> 
> 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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Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>




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