hello,
I have never tried meta-GGA functionals with QE, so I am guessing.
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.
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?
Pascal
"Juanjo Meléndez" <[email protected]> wrote:Hi all I am starting to work with
metaGGA functionals in QE (v. 5.1+ libXc), following Èric Germaneau and
colleagues’ work (http://dx.doi.org/10.1016/j.cpc.2013.02.020).I know that
metaGGA is little tested, but I would be pleased if somebody couldanswer a
couple of questions: 1) Convergence is quite tricky. Up to know, I got
someresults in simple systems using a very small mixing_beta (within
0.01–0.05), nottoo 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 forany binary simple compound (like LiF). Does anyone have
additional hints formetaGGA calculations to converge? 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 structureand run a nscf calculation. This
finishes fine as well, but the bands are notonly different from those from the
scf calculations, but also unrealisticallyhigh. 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 knowhow to manage this? Or could this be a
bug in the code? Thanks a lot in advance Take care Juanjo Juan J.Meléndez
Associate Professor
Department of Physics · University ofExtremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Phone: +34 924 28 9655
Fax: +34 924 28 96 51
Email: [email protected]
Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html
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Pascal Boulet
Aix-Marseille University
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: [email protected]
Tel. +33 413 55 18 10
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