<div dir="ltr">Thanks.<div><br></div><div>I don't see anything obviously problematic. The only way I know to "check" RMT values is to minimize the energy with a constant RKMAX*min(RMT) (Peter might know a better one). My observation is that is approximately when the last term on the right of the output, the step in the gradient, is roughly the</div><div>same for different atom types. It should also be not too large.</div><div><br></div><div>Your value of 0.1 for Ti & O looks fine to me, both small enough and suggesting that your RKMAX is big enough. There is a reasonable amount of charge at the RMT for O ( ~1.3) which is to be expected, less for the Ti, again fine. The value for the gradient for Si of 0.576 is slightly surprising to me, I guess most of the Si valence density is outside the RMT except for the 2s (guessing).</div><div><br></div><div>Without real proof I would be slightly cautious of how the Si is being treated. It is probably fine.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 10, 2014 at 11:47 AM, Pavel Ondračka <span dir="ltr"><<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Laurence Marks píše v Pá 10. 10. 2014 v 11:23 -0500:<br>
> What RMT's?<br>
<br>
This is still with the original RMTs, e.g. the ones which are produced<br>
by setrmt new scheme.<br>
<br>
O:1.57 Ti:1.74 Si:1.44<br>
<div><div class="h5">><br>
> On Fri, Oct 10, 2014 at 11:18 AM, Pavel Ondračka<br>
> <<a href="mailto:pavel.ondracka@email.cz">pavel.ondracka@email.cz</a>> wrote:<br>
> Laurence Marks píše v Pá 10. 10. 2014 v 09:03 -0500:<br>
> > I forgot that your case has no inversion symmetry -- you<br>
> need to use<br>
> > "x RMTCheck -c". Please send me that output so I can make<br>
> educated<br>
> > guesses.<br>
><br>
> x RMTCheck -c output attached.<br>
> ><br>
> ><br>
> > If you are using -it then increasing nband and emax can<br>
> help. The<br>
> > iterative methods use an expansion in terms of the previous<br>
> > eigensolutions, both occupied and some unoccupied. If this<br>
> expansion<br>
> > is not "adequate" I am pretty certain one starts to get<br>
> ghostbands and<br>
> > many other problems. (This is more intuition and experience<br>
> than any<br>
> > proper math.)<br>
> ><br>
> ><br>
> > I do know that for MSR1a one can often improve things a<br>
> little by<br>
> > using more solutions, the speed cost is very minor so long<br>
> and you do<br>
> > not use extreme increases. I also prefer -noHinv, but that<br>
> is my<br>
> > personal view not a general suggestion.<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> --<br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering<br>
> Northwestern University<br>
> <a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>
> Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>
> Co-Editor, Acta Cryst A<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought"<br>
> Albert Szent-Gyorgi<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div>
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