Dear Mohammed, pp.x can be run after pw.x (scf or nscf calculations are both ok).
If you look at the LAST pw.x run, point is the k-point index in that run, band the band index. An example: you have run an nscf calculation, along a given path in the first Brillouin zone, for band structure plot. Imagine that Gamma point is the n-th in the list of k-points, and that you want to visualise the charge density of the valence band, the latter corresponding to the m-th eigenvalue. In this case you set: kpoint = n kband = m You can run pp.x in this mode also after an scf calculation if the k-point you are interested in is included in the k-point grid use by pp.x to sample the first Brillouin zone. > On 3 Feb 2017, at 11:13, Mohammed Ghadiyali <[email protected]> wrote: > > Dear ALL, > > I 'm want to compute charge density at specific k-points and have came across > this post: > > http://qe-forge.org/pipermail/pw_forum/2013-May/101699.html > <http://qe-forge.org/pipermail/pw_forum/2013-May/101699.html> > > and further this blog article (google translated): > > https://translate.google.com/translate?hl=en&sl=zh-CN&tl=en&u=http%3A%2F%2Fblog.sina.com.cn%2Fs%2Fblog_5f15ead20100d3wp.html&sandbox=1 > > <https://translate.google.com/translate?hl=en&sl=zh-CN&tl=en&u=http%3A%2F%2Fblog.sina.com.cn%2Fs%2Fblog_5f15ead20100d3wp.html&sandbox=1> > > form these I have understood that I have to specify the following parameters > in PP.X, kpoint, kband, but how to > specify them, is an issue. I do know that they have been mentioned in band.x > output file how ever how to specify > them for PP.X > > Please advice about it. > > Regards, > Ghadiyali Mohammed Kader, > University of Mumbai. > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
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