[Q-e-developers] [Pw_forum] Fermi Surface

Paolo Giannozzi p.giannozzi at gmail.com
Sat Oct 17 10:17:25 CEST 2015

I think that the Fermi surface calculation given in example02 of PP
doesn''t work any longer. It is still in the distribution in the hope that
somebody one day fixes it. If nobody does, it will disappear before the
next release.


On Sat, Oct 17, 2015 at 7:34 AM, John Shin <joyshin at ucsc.edu> wrote:

> Hello,
> I could use some assistance with the Fermi Surface calculation. I tried
> the Ni example, but it seems to stop in the middle of the example. I have
> searched through past mailing lists but I haven't been able to really find
> a comprehensive guide.
> I am practicing with Al. I first ran an scf calculation with pw.x. Next, I
> ran a calculation='bands' with pw.x. Next, I copied the bands.in file
> from the Ni example and made the necessary changes to Al. I ran a
> calculation with bands.x. Next, I am told to use the two packages kvec_FS.x
> and bands_FS.x. I think I am supposed to use kvec_FS.x next, but I am not
> sure how to format the input file for kvec_FS.x.
> Best,
> John Shin
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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