Actually I think I know why this happen: numerical noise in regions of low charge density, but I don't know how to fix it
Paolo On Fri, 2014-11-07 at 09:50 +0100, Juanjo Meléndez wrote: > Thank you, Paolo. I will keep working on this... > > 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: [email protected] > Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html > > > -----Mensaje original----- > From: Paolo Giannozzi > Sent: Thursday, November 06, 2014 7:15 PM > To: PWSCF Forum > Subject: Re: [Pw_forum] TB09 metaGGA > > I don't remember if non-scf for metaGGA is implemented: if you > get funny results, it is likely that it isn't. Problem is, one > often gets funny results also in scf calculations, in all but > the simplest systems. Never found why. > > Paolo > > On Wed, 2014-10-29 at 19:50 +0100, Juanjo Meléndez 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 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: [email protected] > > Web: > > http://materiales.unex.es/miembros/personal/jj-melendez/Index.html > > > > **************************** > > “All those who look stupid actually are, as also are half of those who > > do not look like” (F. de Quevedo) > > > > **************************** > > > > > > > > ______________________________________________________________________ > > > > Este mensaje no contiene virus ni > > malware porque la protección de > > avast! Antivirus está activa. > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
