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<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: +34 924 28 96 51<BR>Email: melendez@unex.es<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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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 those
who look stupid actually are, as also are half of those who do not look like”
(F. de Quevedo)</DIV>
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style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000"> </DIV>
<DIV
style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">****************************</DIV></DIV></DIV>
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