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

[patrizio.graziosi at cnr.it]

  Thank you!

  I followed the point 5) procedure using the Mg3Sb2 values and  
keeping as default values the ecutrho and nbnd, and using both

    K_POINTS automatic
    60 60 40 0 0 0

and

    K_POINTS automatic
    61 61 41 0 0 0

which should be centered in zero, but still get the same error "cannot  
locate k point" ...

  In the next days I'll try to follow the example since point 1) by  
computing also the bands, even if in principle I think I can run point  
5) alone because it starts by repeating the scf calculation...I'll  
also try different meshes, eventually I'll be back to you (sorry)

Patrizio


Paolo Giannozzi <p.giannozzi at gmail.com> ha scritto:

> 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