[QE-users] QE-6.6 Error in routine scale_sym_ops (4): incompatible FFT grid

[rekha sharma]

Dear Sir
Thank you very much for the quick response.

I have changed the cell information to below but still have the same
problem.

I think my below positions are symmetric. If not then please suggest how I
can generate the symmetric position.

I have also run the job with "use_all_frac=.true.," in &SYSTEM, but again
the same problem.




ATOMIC_POSITIONS {crystal}
Zn      0.33333300000000      0.66666700000000      0.50000000000000
Zn      0.66666700000000      0.33333300000000      0.00000000000000
 O      0.33333300000000      0.66666700000000      0.87920500000000
 O      0.66666700000000      0.33333300000000      0.37920500000000


CELL_PARAMETERS {bohr}
     6.20310162024244      0.00000000000000      0.00000000000000
    -3.10155081012122      5.37204358538636      0.00000000000000
     0.00000000000000      0.00000000000000     10.00914233270343


On Mon, Nov 30, 2020 at 12:19 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Mon, Nov 30, 2020 at 7:19 AM rekha sharma <rekha1997jpr at gmail.com>
> wrote:
>
>>
>> https://gitlab.com/QEF/q-e/-/merge_requests/1069
>>
>> Could someone please help me what should I do to resolve this?
>>
>
> you should use symmetric atomic positions and cell vectors, not
> "quasi-symmetric" ones.
>
> 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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 




Best wishes

Ms. Rekha
Teaching Assistant,
Department of Physics
RK college, Jaipur, India
Mob.: +11 91-95 790 71 697
Email: rekha1997jpr at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201130/ec53a31a/attachment.html>