[Pw_forum] TB09 metaGGA

[Juanjo Meléndez]

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 could answer a couple of questions:

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?

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?

Thanks a lot in advance

Take care

Juanjo

Juan J. Meléndez 
Associate Professor
Department of Physics · University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Phone: +34 924 28 96 55
Fax: +34 924 28 96 51
Email: melendez at unex.es
Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html

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“All those who look stupid actually are, as also are half of those who do not look like” (F. de Quevedo)

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