Dear Professor Laurence Marks, Yes. Some typo there.
For one formula unit of Pr doped NiFe2O4, experimental spin moment is 2.1 muB. Now according to supercell cell which has 168 atoms (24 formula unit of NiFe2O4), it is calculated to be 50.4 muB and given in command for fsm calculations. If I wrong somewhere, I wish to hear your valuable suggestions. With kind 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 Laurence Marks <laurence.ma...@gmail.com> Sent: Friday, November 4, 2022 5:10 PM To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] error in runfsm_lapw: vresp: Undefined variable. 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<http://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 <kksut...@live.com<mailto:kksut...@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Peter Blaha <peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at>> Sent: Thursday, November 3, 2022 4:47 PM To: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> <wien@zeus.theochem.tuwien.ac.at<mailto: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<mailto: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<mailto:peter.bl...@tuwien.ac.at> WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at ------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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
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