[Pw_forum] Fermi Surface

[Paolo Giannozzi]

Actually it is sufficient to replace line 57 of PW/tools/kvect_FS.f with:
               write(9,'(3f12.6,f6.2)') rijk(i,j,k,1),rijk(i,j,k,2),
     &                                  rijk(i,j,k,3), wk
(fortran-77 fixed format, 5 spaces before the &). The input file contains:
  the three primitive vectors of the reciprocal space in 2pi/a coordinates
  nx,ny,nz (numbers of grid points along the three vectors above)
  a label
These data must be reported, together with other data, in the input of
bands_FS.x. The procedure is clumsy and should be done in a more
straighforward way.

Paolo

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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