<div dir="auto">Please note: a magnetic moment of 50.4 may diverge or otherwise behave very badly -- I hope this was a typo.<br><br><div data-smartmail="gmail_signature">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 4, 2022, 6:38 AM Dr. KISHOR KUMAR डॉ. किशोर कुमार <<a href="mailto:kksuthar@live.com">kksuthar@live.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Dear Prof. Peter Blaha, </div>
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Thanking you very much for your reply and help.</div>
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Now script works and calculation is going on.</div>
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regards, </div>
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Reply to <span style="color:rgb(0,0,0);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:15px;font-style:normal;background-color:rgb(255,255,255);display:inline!important">Pascal: </span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-style:italic">
<span style="color:rgb(0,0,0);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:15px;font-style:normal;background-color:rgb(255,255,255);display:inline!important"><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-style:italic">
<span style="color:rgb(0,0,0);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:15px;font-style:normal;background-color:rgb(255,255,255);display:inline!important">Dear <span style="color:rgb(0,0,0);background-color:rgb(255,255,255);display:inline!important">Pascal, </span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-style:italic">
<span style="color:rgb(0,0,0);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:15px;font-style:normal;background-color:rgb(255,255,255);display:inline!important"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255);display:inline!important"><br>
</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-style:italic">
<span style="color:rgb(0,0,0);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:15px;font-style:normal;background-color:rgb(255,255,255);display:inline!important"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255);display:inline!important">Thanking
you for your mail.</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-style:italic">
<span style="color:rgb(0,0,0);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:15px;font-style:normal;background-color:rgb(255,255,255);display:inline!important"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255);display:inline!important"><br>
</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-style:italic">
<span style="color:rgb(0,0,0);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:15px;font-style:normal;background-color:rgb(255,255,255);display:inline!important"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255);display:inline!important">By
the way, I am calculating fsm-calculation for NiFe2O4 (inverse spinel structure) doped with Pr (15%) at Octahedral Fe-site.</span></span></div>
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<span style="color:rgb(0,0,0);font-family:"Segoe UI","Segoe UI Web (West European)","Segoe UI",-apple-system,BlinkMacSystemFont,Roboto,"Helvetica Neue",sans-serif;font-size:15px;font-style:normal;background-color:rgb(255,255,255);display:inline!important"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255);display:inline!important"><br>
</span></span></div>
<div style="color:rgb(0,0,0);background-color:rgb(255,255,255)">
<span style="font-size:15px">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.</span></div>
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<span style="font-size:15px"><br>
</span></div>
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<span style="font-size:15px">Regards, </span></div>
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<div dir="ltr" style="margin:0;padding:0"><font size="2" face="sans-serif" color="black"><span dir="ltr" style="font-size:11pt">Dr. KISHOR KUMAR/डॉ. किशोर कुमार<br>
Department of Physics/भौतिक विज्ञान विभाग</span></font></div>
<div dir="ltr" style="margin:0;padding:0"><font size="2" face="sans-serif" color="black"><span dir="ltr" style="font-size:11pt">Mohanlal Sukhadia University, Udaipur 313001<br>
मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001</span></font></div>
<div dir="ltr" style="margin:0;padding:0"><font size="2" face="sans-serif" color="black"><span dir="ltr" style="font-size:11pt">Rajasthan, India | Mob. No. +91-8003180325<br>
राजस्थान, भारत | मो. न. +91-8003180325</span></font></div>
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</span></div>
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<div id="m_-3145081348062920817divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a>><br>
<b>Sent:</b> Thursday, November 3, 2022 4:47 PM<br>
<b>To:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject:</b> Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.</font>
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<div>Thanks for the report.<br>
<br>
This is a bug in runfsm_lapw for complex calculations (no inversion). <br>
The setting of tau and vresp is done only in case of inversion symmetry.<br>
<br>
The attached file should fix it. Copy it into $WIENROOT.<br>
<br>
Regards<br>
Peter Blaha<br>
<br>
Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:<br>
> Dear Wien2k developers,<br>
> <br>
> I have encountered an error during fixed spin moment calculation in <br>
> WIEN2k (version 21) as mentioned below:<br>
> [2] Done ( cd $PWD; $t $exe <br>
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<br>
> LAPW0 END<br>
> LAPW0 END<br>
> LAPW1 END<br>
> [2] Done ( cd $PWD; $t $exe <br>
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<br>
> LAPW1 END<br>
> LAPW1 END<br>
> LAPW1 END<br>
> LAPW1 END<br>
> [5] + Done ( cd $PWD; $t $exe <br>
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<br>
> [4] + Done ( cd $PWD; $t $exe <br>
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<br>
> [3] + Done ( cd $PWD; $t $exe <br>
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<br>
> [1] + Done ( cd $PWD; $t $exe <br>
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<br>
> vresp: Undefined variable.<br>
> <br>
> ======<br>
> command to run fsm calculation is given as<br>
> <br>
> runfsm_lapw -m 50.4 -p -ec 0.0001 -i 100<br>
> <br>
> There is no error when I run normal spin polarized calculation with <br>
> runsp_lapw script.<br>
> <br>
> Please help me out from this error.<br>
> <br>
> Regards,<br>
> <br>
> Dr. KISHOR KUMAR/डॉ. किशोर कुमार<br>
> Department of Physics/भौतिक विज्ञान विभाग<br>
> Mohanlal Sukhadia University, Udaipur 313001<br>
> मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001<br>
> Rajasthan, India | Mob. No. +91-8003180325<br>
> राजस्थान, भारत | मो. न. +91-8003180325<br>
> <br>
> <br>
> _______________________________________________<br>
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<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" target="_blank" rel="noreferrer">http://www.wien2k.at</a><br>
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</blockquote></div>