<div dir="ltr"><div>Thank you very much for your proper guidence</div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 20, 2020 at 11:49 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">It gives this message, because you made an error when editing the <br>
run_lapw line in optimize.job.<br>
<br>
> ERROR: option 0.0001 does not exist !<br>
<br>
You have to write: run_lapw -ec 0.0001; not just: run_lapw 0.0001<br>
<br>
In any case, from the output on the screen for ETEST and CTEST you can <br>
see that the calculations are VERY WELL converged.<br>
<br>
> ec cc and fc_conv 0 1 1<br>
> in cycle 37 ETEST: .0000000100000000 CTEST: 0<br>
> hup: Command not found.<br>
> LAPW0 END<br>
> LAPW1 END<br>
> LAPW2 END<br>
> CORE END<br>
> MIXER END<br>
> ec cc and fc_conv 0 1 1<br>
> in cycle 38 ETEST: .0000000050000000 CTEST: 0<br>
> hup: Command not found.<br>
> LAPW0 END<br>
> LAPW1 END<br>
> LAPW2 END<br>
> CORE END<br>
> MIXER END<br>
> ec cc and fc_conv 0 1 1<br>
> in cycle 39 ETEST: 0 CTEST: 0<br>
> hup: Command not found.<br>
> LAPW0 END<br>
> LAPW1 END<br>
> LAPW2 END<br>
> CORE END<br>
> MIXER END<br>
> ec cc and fc_conv 0 1 1<br>
> in cycle 40 ETEST: 0 CTEST: 0<br>
> hup: Command not found.<br>
> LAPW0 END<br>
> LAPW1 END<br>
> LAPW2 END<br>
> CORE END<br>
> MIXER END<br>
> ec cc and fc_conv 0 1 1<br>
> <br>
>> energy in SCF NOT CONVERGED<br>
> <br>
> Although I have successfully completed volume optimization calculations <br>
> of the other materials of the same group. But in this, I am getting <br>
> error msg again and again. Kindly tell me the solution.<br>
> Thanks and Regards<br>
> <br>
> Sanjay Pachori<br>
> <br>
> <br>
> <br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">
<p style="margin-bottom:0cm;line-height:100%;background:transparent none repeat scroll 0% 0%">
<font color="#888888">Sanjay Pachori</font></p>
<p style="margin-bottom:0cm;line-height:100%;background:transparent none repeat scroll 0% 0%"><font color="#888888">Assistant
Professor (Physics)<br>
Jaipur National University </font>
</p>
<p style="margin-bottom:0cm;line-height:100%;background:transparent none repeat scroll 0% 0%"><font color="#888888">SIILAS
Campus</font></p>
<p style="margin-bottom:0cm;line-height:100%;background:transparent none repeat scroll 0% 0%"><font color="#888888">Contact
No. +91-9785459874</font></p>
<p style="margin-bottom:0cm;line-height:100%;background:transparent none repeat scroll 0% 0%"><font color="#888888">Jaipur-
Rajasthan</font></p>
</div></div>