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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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<br>
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Now script works and calculation is going on.</div>
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regards, </div>
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<br>
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<br>
</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;" class="ContentPasted0">Pascal: </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;" class="ContentPasted0"><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;" class="elementToProof">
<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;" class="ContentPasted0">Dear <span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); display: inline !important;" class="ContentPasted1">Pascal, </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;" class="ContentPasted0"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); display: inline !important;" class="ContentPasted1"><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;" class="elementToProof">
<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;" class="ContentPasted0"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); display: inline !important;" class="ContentPasted1">Thanking
you for your mail.</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;" class="ContentPasted0"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); display: inline !important;" class="ContentPasted1"><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;" class="elementToProof">
<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;" class="ContentPasted0"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); display: inline !important;" class="ContentPasted1">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;" class="ContentPasted0"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); display: inline !important;" class="ContentPasted1"><br>
</span></span></div>
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<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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<br>
</div>
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<div dir="ltr" style="margin:0; padding:0"><font size="2" face="sans-serif" color="black" style=""><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" style=""><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" style=""><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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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha@tuwien.ac.at><br>
<b>Sent:</b> Thursday, November 3, 2022 4:47 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.</font>
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<div class="PlainText">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>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: peter.blaha@tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a><br>
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