<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hello,<div class=""><br class=""></div><div class="">Without knowing more about your system, it is difficult to help you.</div><div class=""><br class=""></div><div class="">At first sight, it seems you have set a very (very!) high magnetic moment (50.4). Is it correct?</div><div class=""><br class=""></div><div class="">What is the ‘vresp’ variable? Should not it be the case.vresp file?</div><div class=""><br class=""></div><div class="">Best,</div><div class="">Pascal<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Le 3 nov. 2022 à 08:12, Dr. KISHOR KUMAR डॉ. किशोर कुमार <<a href="mailto:kksuthar@live.com" class="">kksuthar@live.com</a>> a écrit :</div><br class="Apple-interchange-newline"><div class="">
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<span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; font-style: italic;" class="">Dear Wien2k developers, </span><br class="">
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I have encountered an error during fixed spin moment calculation<span class=""> in WIEN2k (version 21) as mentioned below:</span></div>
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<span class="ContentPasted0">[2] Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
<div class="ContentPasted0"> LAPW0 END</div>
<div class="ContentPasted0"> LAPW0 END</div>
<div class="ContentPasted0"> LAPW1 END</div>
<div class="ContentPasted0">[2] Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop</div>
<div class="ContentPasted0"> LAPW1 END</div>
<div class="ContentPasted0"> LAPW1 END</div>
<div class="ContentPasted0"> LAPW1 END</div>
<div class="ContentPasted0"> LAPW1 END</div>
<div class="ContentPasted0">[5] + Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop</div>
<div class="ContentPasted0">[4] + Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop</div>
<div class="ContentPasted0">[3] + Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop</div>
<div class="ContentPasted0">[1] + Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop</div>
<div class="ContentPasted0">vresp: Undefined variable.</div>
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======</div>
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command to run fsm calculation is given as </div>
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<span style="font-family:Consolas,Courier,monospace" class="">run</span><span style="font-family:Consolas,Courier,monospace" class="">fsm_lapw -m 50.4 -p -ec 0.0001 -i 100 </span></div>
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There is no error when I run normal spin polarized calculation with <span style="font-family:Consolas,Courier,monospace" class="">
runsp_lapw </span>script. </div>
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Please help me out from this error. </div>
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Regards,</div>
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<div dir="ltr" style="margin:0; padding:0" class=""><font size="2" face="sans-serif" style="" class=""><span dir="ltr" style="font-size:11pt" class="">Dr. KISHOR KUMAR/डॉ. किशोर कुमार<br class="">
Department of Physics/भौतिक विज्ञान विभाग</span></font></div>
<div dir="ltr" style="margin:0; padding:0" class=""><font size="2" face="sans-serif" style="" class=""><span dir="ltr" style="font-size:11pt" class="">Mohanlal Sukhadia University, Udaipur 313001<br class="">
मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001</span></font></div>
<div dir="ltr" style="margin:0; padding:0" class=""><font size="2" face="sans-serif" style="" class=""><span dir="ltr" style="font-size:11pt" class="">Rajasthan, India | Mob. No. +91-8003180325<br class="">
राजस्थान, भारत | मो. न. +91-8003180325</span></font></div>
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_______________________________________________<br class="">Wien mailing list<br class=""><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="">Wien@zeus.theochem.tuwien.ac.at</a><br class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br class="">SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br class=""></div></blockquote></div><br class=""><div class="">
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