<html><head></head><body><div class="ydpfee94a64yahoo-style-wrap" style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><div><div>Dear Prof. Peter,</div><div><br></div><div>Thanks a lot. I got it now.</div><div><br></div><div>With kind regards</div><div class="ydpfee94a64signature"><p style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><b><font size="3" face="verdana, helvetica, sans-serif"><i>Lawal <br></i></font></b></p></div></div>
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On Thursday, October 11, 2018, 3:28:30 PM GMT+8, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:
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<div><div dir="ltr">> Thank you very much for your suggestion. Yes, I have tried different <br clear="none">> size of heavier plotting but in vain. What I observed was, the program <br clear="none">> does not read/recognise my jtype input for my case, because on w2web <br clear="none">> only atom number and size are printed. However, I can plot the band <br clear="none">> structure without editing the band character options.<br clear="none"><br clear="none">2 possibilities:<br clear="none">a) your case.insp file is wrong<br clear="none">b) you did not run the x lapw2 -qtl step properly.<br clear="none"><br clear="none"><br clear="none">> I am sorry for going back, in my previous mail I used *-i 150*, but the <br clear="none">> scf circles terminate at 40 iterations. Why should it stops at 40 while <br clear="none">> it's suppose to reach 150, because of -i 150?<br clear="none"><br clear="none">For min_lapw the -i 150 switch means 150 geometry steps.<br clear="none">In each geometry step a "run_lapw -i 40" is issued by default (unless <br clear="none">you use -j ....) and apparently in your case the 40 scf cycles do not <br clear="none">give converged forces.<br clear="none"><br clear="none">As was mentioned before: usually run_lapw -min (using MSR1a) is much <br clear="none">more efficient then then the old min_lapw, but of course, if you have <br clear="none">enough time to wait, you can still use the old way.<br clear="none"><br clear="none">> <br clear="none">> Many thanks for your time.<br clear="none">> <br clear="none">> With kind regards.<br clear="none">> <br clear="none">> */Lawal<br clear="none">> /*<br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> On Thursday, October 11, 2018, 9:29:38 AM GMT+8, Gavin Abo <br clear="none">> <<a shape="rect" ymailto="mailto:gsabo@crimson.ua.edu" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br clear="none">> <br clear="none">> <br clear="none">>> 1) I tried to plot band character by editing case.insp as explained in <br clear="none">>> the user guide, but band character for the selected orbital is not <br clear="none">>> showing. I run a TiC example as test-case and it works fine, what <br clear="none">>> could have been the problem?<br clear="none">> <br clear="none">> The band character plot using the default "line switch" of 0.2 works <br clear="none">> well for TiC but it does not always work well for other structures [ <br clear="none">> <a shape="rect" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16414.html " target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16414.html </a><br clear="none">> ]. Have you tried increasing the "line switch" value?<br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <br clear="none">> <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none"><br clear="none">-- <br clear="none"><br clear="none"> P.Blaha<br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br clear="none">WWW: <a shape="rect" href="http://www.imc.tuwien.ac.at/TC_Blaha" target="_blank">http://www.imc.tuwien.ac.at/TC_Blaha</a><div class="yqt2826853834" id="yqtfd22779"><br clear="none">--------------------------------------------------------------------------<br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div></div>
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