[QE-users] Error in bands.x

[Paolo Giannozzi]

It happens when the structure is close to some symmetry group but not close
enough to have all symmetries detected. The only solution is to provide a
structure that has the exact symmetry.

Paolo

On Wed, Sep 22, 2021 at 9:34 AM Melsa Rose Ducut via users <
users at lists.quantum-espresso.org> wrote:

> I am using Quantum ESPRESSO 6.8 to calculate band structure. Here is my
> input file.
>
> &bands
>  prefix = 'MoS2'
>  outdir = './outdir'
>  filband= 'mos2.bands.dat'
>
> I still get the plottable output files but there is an error
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine smallgk (1):
>       Not a group
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Is this a problem? How can I fix this? Thank you.
>
> Regards,
>
> Melsa Rose Ducut
> De La Salle University
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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