[QE-users] qe-6.3 to 6.6: crash of fs.x

[Paolo Giannozzi]

I think you need to use an automatic zero-centered k-point grid with
tetrahedra.  There is an example of usage of fs.x, with some explanations,
in PP/examples/example02.

Data in the xml file is in atomic "Hartree" units, not "Rydberg" ones. The
reason is that the former seem to be much more common than the latter.

Paolo

On Tue, Dec 29, 2020 at 3:39 PM <patrizio.graziosi at cnr.it> wrote:

>
> Thank you so much!
>
>    Unfortunately fs.x continues to crash with the errors
>
>          Error in routine fill_fs_grid (1):
>          cannot locate  k point
>
>
>     in the .out file,
>
>     and
>
>           task #        15
>           from fill_fs_grid : error #         1
>           cannot locate  k point
>
>      in the CRASH file.
>
>
>     I can see that in the .xml file the k points are written inside
> the <band_structure> block.
>
>
>     Can you address me in understanding where fs.x expects to find the
> k points but it does not find them, please?
>
>
>     I also attach the bash script I submit, maybe I'm doing something
> wrong at this level...
>
>
>     A marginal question, in the .out file I see a Fermi energy ~ 7.2
> eV but in the .xml file I see a Fermi energy of ~ 2.6e-1. If the
> latter is in Ry, corresponds to ~ 3.6 eV rather than 7.2 eV... is this
> however fine?
>
>
>   Thanks in advance for your support,
>
>   Patrizio
>
>
>
>
>
> Paolo Giannozzi <p.giannozzi at gmail.com> ha scritto:
>
> > On Tue, Dec 29, 2020 at 11:10 AM <patrizio.graziosi at cnr.it> wrote:
> >
> >
> >> &fermi
> >>  outdir = './',
> >>  prefix = 'Mg3Sb2',
> >>  DeltaE = 3.0_dp,
> >> /
> >>
> >
> > use DeltaE = 3.0, or 3.0d0: 3.0_dp is not standard fortran and is not
> > recognized in a namelist
> >
> > Paolo
> >
> > --
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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