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<DIV>Dear Yves</DIV>
<DIV> </DIV>
<DIV>Thanks a lot for your comments. Unfortunately, I need a good description of
gaps to calculate optical absorption, and hybrid functionals are prohibitive for
the supercells that I need to use. That is why I started to try with
metaGGA.</DIV>
<DIV> </DIV>
<DIV>I will have a look to the paper you mention (which I did not know, by the
way, thanks!) for more ideas...</DIV>
<DIV> </DIV>
<DIV>Take care</DIV>
<DIV> </DIV>
<DIV>Juanjo</DIV>
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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=yves.ferro@univ-amu.fr
href="mailto:yves.ferro@univ-amu.fr">Yves Ferro</A> </DIV>
<DIV><B>Sent:</B> Friday, October 31, 2014 10:20 AM</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>
<DIV
style="FONT-SIZE: small; FONT-FAMILY: 'Calibri'; FONT-WEIGHT: normal; COLOR: #000000; FONT-STYLE: normal; TEXT-DECORATION: none; DISPLAY: inline">Dear
Juanjo,
<DIV> </DIV>
<DIV>From what I can remember:</DIV>
<DIV>- t<SPAN class=Apple-style-span
style="FONT-SIZE: 13px; FONT-FAMILY: georgia">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-SIZE: 13px; FONT-FAMILY: georgia">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
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<DIV style="FONT: 10pt tahoma">
<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>
<DIV
style="FONT-SIZE: small; FONT-FAMILY: 'Calibri'; FONT-WEIGHT: normal; COLOR: #000000; FONT-STYLE: normal; TEXT-DECORATION: none; DISPLAY: inline">
<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>+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>
<DIV
style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000"> </DIV>
<DIV
style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">****************************</DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">“All
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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.
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