<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Juanjo, <div><br></div><div>From what I can remember:</div><div>- t<span class="Apple-style-span" style="font-family: georgia; font-size: 13px; ">he meta-GGA kinetic terms are not saved in order to restart a nscf, at least up to the 5.0 version,</span></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px;">- the tools for building meta-GGA PPs are not available in QE.</span></font></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px;">However, I'm not sure using meta-GGA pseudos will solve your problem. Meta-GGA are known to have numerical instabilities such as the ones you met, in particular when then electronic density drop to a very low level as probably in your ionic crystal LiF, on the contrary with Si and C that form covalent structures.</span></font></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px;"><br></span></font></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px;">You can have a look to this paper you probably know:</span></font></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px;">E.R. Johnson, JCP </span></font><b>131</b>, 034111 2009</div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px; "><br></span></font></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px; ">I don't believe a cure to you problem exists at the moment, except by changing the functional to a GGA one.</span></font></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px; "><br></span></font></div><div><span class="Apple-style-span" style="font-family: georgia; font-size: 13px; ">Best regards,</span></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px;"><br></span></font></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px;">Yves</span></font></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px;">. </span></font></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px;"><br></span></font></div><div><font class="Apple-style-span" face="georgia"><span class="Apple-style-span" style="font-size: 13px;"><br></span></font><div><div>Le 31 oct. 2014 à 09:26, Juanjo Meléndez a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<div style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">
<div>Hi Pascal</div>
<div> </div>
<div>Thanks for replying. I agree with you that building a PP consistent with
the metaGGA functional would solve most of the instability problems. But I do
not have *any* experience building PPs (which, by the way, seems to be not
trivial to me, even less trivial for metaGGA), so I followed <a title="http://dx.doi.org/10.1016/j.cpc.2013.02.020" style="TEXT-ALIGN: justify" href="http://dx.doi.org/10.1016/j.cpc.2013.02.020">http://dx.doi.org/10.1016/j.cpc.2013.02.020</a>
and tried the trick. I was just wondering if any general strategy for
convergence exists. </div>
<div> </div>
<div>Regarding point 2, I asked one of the authors of the aforementioned paper
and he declared not the have seen such a problem before, so I guess that the
kinetic terms are not responsible. I have overcome the problem by using a dense
kpoints path already in scf calculations and calculating the bands without the
standard intermediate nscf run, but it would be nice if the developers could
have a look and check. </div>
<div> </div>
<div>Again, thank you very much for your interest.</div>
<div> </div>
<div>Juanjo</div>
<div> </div>
<div style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">Juan J.
Meléndez <br>Associate Professor<br>Department of Physics · University of
Extremadura<br>Avda. de Elvas, s/n 06006 Badajoz (Spain)<br>Phone: +34 924 28 96
55<br>Fax: +34 924 28 96 51<br>Email: <a href="mailto:melendez@unex.es">melendez@unex.es</a><br>Web:
<a href="http://materiales.unex.es/miembros/personal/jj-melendez/Index.html">http://materiales.unex.es/miembros/personal/jj-melendez/Index.html</a></div>
<div style="FONT-SIZE: small; FONT-FAMILY: 'Calibri'; FONT-WEIGHT: normal; COLOR: #000000; FONT-STYLE: normal; TEXT-DECORATION: none; DISPLAY: inline">
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<div><font size="3" face="Calibri"></font> </div>
<div style="BACKGROUND: #f5f5f5">
<div style="font-color: black"><b>From:</b> <a title="pascal.boulet@univ-amu.fr" href="mailto:pascal.boulet@univ-amu.fr">Pascal BOULET</a> </div>
<div><b>Sent:</b> Thursday, October 30, 2014 7:15 PM</div>
<div><b>To:</b> <a title="pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">PWSCF Forum</a> </div>
<div><b>Subject:</b> Re: [Pw_forum] TB09 metaGGA</div></div></div>
<div> </div></div>
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<div>
<div style="FONT-SIZE: 13px; FONT-FAMILY: georgia; COLOR: #000000">hello,
<div> </div>
<div>I have never tried meta-GGA functionals with QE, so I am guessing. </div>
<div> </div>
<div>For point 1, one possible reason is the inadequacy between the pseudo
potential and the functional. I guess you have build a special pseudopotential
for this functional.</div>
<div> </div>
<div>Point 2: Could it be because the meta-GGA kinetic terms are not saved in
the checkpoint file and hence not readable when doing the
nscf?<br><br><br>Pascal</div>
<div> </div>
<div>
<div> </div>
<div dir="ltr">"Juanjo Meléndez" <<a href="mailto:melendez@unex.es">melendez@unex.es</a>> wrote:
<blockquote cite="x-msg://4/%3CBA0A7E01AFE046D08178A05800725F9D@Otello%3E" type="cite">
<div dir="ltr">
<div style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">
<div>Hi all</div>
<div> </div>
<div align="justify">I am starting to work with metaGGA functionals in QE (v.
5.1 + libXc), following Èric Germaneau and colleagues’ work (<a title="http://dx.doi.org/10.1016/j.cpc.2013.02.020" href="http://dx.doi.org/10.1016/j.cpc.2013.02.020">http://dx.doi.org/10.1016/j.cpc.2013.02.020</a>).
I know that metaGGA is little tested, but I would be pleased if somebody could
answer a couple of questions:</div>
<div align="justify"> </div>
<div align="justify">1) Convergence is quite tricky. Up to know, I got some
results in simple systems using a very small mixing_beta (within 0.01–0.05),
not too many bands (just one or two conduction bands, never converged for more
bands) and restarting from a previously fully converged calculation. I got
results only for carbon, silicon and germanium, never got any convergence for
any binary simple compound (like LiF). Does anyone have additional hints for
metaGGA calculations to converge?</div>
<div align="justify"> </div>
<div align="justify">2) In addition, I get something wrong with nscf
calculations. After convergence of a scf run, I get a list of bands at each
k-point, as usual –nothing strange here. Then I made a path of k-points to get
the band structure and run a nscf calculation. This finishes fine as well, but
the bands are not only different from those from the scf calculations, but
also unrealistically high. I am attaching the input and output files for both
the scf and nscf runs, as well as a couple of eigenval.xml files taken after
nscf. Does anybody know how to manage this? Or could this be a bug in the
code?</div>
<div> </div>
<div>Thanks a lot in advance</div>
<div> </div>
<div>Take care</div>
<div> </div>
<div>Juanjo</div>
<div> </div>
<div style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">Juan J.
Meléndez <br>Associate Professor<br>Department of Physics · University of
Extremadura<br>Avda. de Elvas, s/n 06006 Badajoz (Spain)<br>Phone: +34 924 28
96 55<br>Fax: <a href="tel:+34924289651" target="_blank"></a><a href="tel:+34924289651" target="_blank">+34 924 28 96 51</a><br>Email:
<a href="mailto:melendez@unex.es">melendez@unex.es</a><br>Web: <a href="http://materiales.unex.es/miembros/personal/jj-melendez/Index.html">http://materiales.unex.es/miembros/personal/jj-melendez/Index.html</a></div>
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<div style="FONT-SIZE: 10px; FONT-FAMILY: arial; COLOR: #000000"><font size="2"><font size="1"></font><br>>-----------------<br>Pascal
Boulet<br>Aix-Marseille University <br>MADIREL Laboratory<br>Avenue
Normandie-Niemen <br>13397 Marseille Cedex 20 <br>Email:
<a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a> <br>Tel. <a href="tel:+33413551810" target="_blank">+33
413 55 18 10</a> <br>Fax <a href="tel:+33413551850" target="_blank">+33 413 55 18
50</a></font><br><br></div></div></div></div><div>
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