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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.bl...@tuwien.ac.at> Sent: Thursday, November 3, 2022 4:47 PM To: wien@zeus.theochem.tuwien.ac.at <wien@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@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at -------------------------------------------------------------------------
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