<html><head></head><body><div class="ydpc516510byahoo-style-wrap" style="font-family: verdana, helvetica, sans-serif; font-size: 16px;"><div><div>Dear Prof. <span>Laurence Marks,</span></div><div><span><br></span></div><div><span>Thank you so much for your reply.</span></div><div><span><br></span></div><div><span>I will check on the points that you mentioned and also try the MSR1a option. In the meantime I will be equally grateful if someone respond to my first question.</span></div><div><span><br></span></div><div><span>With kind regards.</span><br></div><div class="ydpc516510bsignature"><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 Wednesday, October 10, 2018, 8:03:17 PM GMT+8, Laurence Marks <L-marks@northwestern.edu> wrote:
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<div><div id="yiv9107365289"><div><div>Concerning 2), I believe hexagonal is always the primitive cell, with the caveat of rhombohedral cells.<div><br></div><div>Concerning 3), it is hard (impossible) to answer without more information. It could be any of: a) too large RMTs, b) not enough iterations to converge the forces, c) inappropriate convergence parameters, d) some other incorrect parameters.</div><div><br></div><div>Note: normally MSR1a using run**_lapw -min is better than min_lapw.<br><br><div>_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a rel="nofollow" target="_blank" href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><br><div class="yiv9107365289gmail_quote"><div dir="ltr">On Wed, Oct 10, 2018, 6:46 AM Lawal Mohammed <<a rel="nofollow" ymailto="mailto:mohammedlawal08@yahoo.com" target="_blank" href="mailto:mohammedlawal08@yahoo.com">mohammedlawal08@yahoo.com</a>> wrote:<br></div><blockquote class="yiv9107365289gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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<div>Dear Developers and Users,</div>
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<div>I need help on these three problems.</div>
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<div>1) I tried to plot band character by editing case.insp as explained in the user guide, but band character for the selected orbital is not showing. I run a TiC example as test-case and it works fine, what could have been the problem?
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<div>2) I run Mg(OH)2 exercise (as contained in the workshop documents) for the optimization of positions. I noticed that the primitive cell and the conventional cell of the
<span>Mg(OH)2 is the same when viewed using xcrysden, is this always the case H lattice or there <span><span>are</span></span> some exceptions?</span></div>
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<div><span>3) <span>Please is this command <b><span><span><span>min_lapw -i 150 -p</span></span></span></b>
<b>-NI </b>correct?<b> </b>I tried it for non spin polarized case, but the scf terminated at 40 circles with forces not converged.</span> I already have previous scf converged for volume optimization.<br>
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<div><span>Thanks for your time, looking forward for help.</span></div>
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<div><span>With kind regards.</span><br>
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<p style="font-family:verdana, helvetica, sans-serif;font-size:16px;"><b><font size="3" face="verdana, helvetica, sans-serif"><i>Lawal
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