[Pw_forum] How to specify kpoint and kband in pp.x (AGAIN)
giovanni.cantele at spin.cnr.it
Fri Feb 3 11:29:24 CET 2017
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 <m786g at live.co.uk> 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.
> Ghadiyali Mohammed Kader,
> University of Mumbai.
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Giovanni Cantele, PhD
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: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
Web page: http://people.na.infn.it/~cantele
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