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

[Paolo Giannozzi]

It works for me with the latest QE release (available since yesterday)

Paolo


On Mon, Nov 30, 2020 at 8:26 AM rekha sharma <rekha1997jpr at gmail.com> wrote:

> 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
> _______________________________________________
> 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



-- 
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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