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

[patrizio.graziosi at cnr.it]

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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