[QE-users] How to apply frac-patch.diffs patch for fft order too large error

[rekha sharma]

Dear Sir,
I always uses celldm(1)= true value of alat but for some strain
calculations  I found this way simple so I use like below.

ibrav=0
celldm(1)=1

CELL_PARAMETERS alat
  11.997442506   0.000000000  -0.016525082
   0.000000000  14.938422813   0.000000000
  -8.268104666   0.000000000  26.787387007

I stuck many times in the start of QE learning and now I see that if we use
CELL_PARAMETERS alat then it multiply with celldm(1) to all the
cell_parameters. So using celldm(1)=1 should not affect our results.

However, you suggestion is most welcome and  I will try to follow that only.

Best Wishes,

Ms. Rekha



On Sun, Apr 19, 2020 at 10:35 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> It is a good idea to set "alat" to the "true" lattice parameter, not to 1
> (although the code should work irrespective of the value chosen for "alat",
> as long as the cell and the atomic positions are correct)
>
> Paolo
>
> On Sun, Apr 19, 2020 at 6:22 PM rekha sharma <rekha1997jpr at gmail.com>
> wrote:
>
>> hmm, Sorry.
>>
>> My fault. defined alat=X and  a11=X in CELL_PARAMETERS alat
>> Defining alat=1 cured the problem.
>>
>> Thank you very much for your response and inconvenience is regretted.
>>
>> Best Wishes
>> Ms. Rekha
>>
>>
>>
>> _______________________________________________
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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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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-- 




Best wishes

Ms. Rekha
Teaching Assistant,
Department of Physics
RK college, Jaipur, India
Mob.: +11 90-95 790 71 697
Email: rekha1997jpr at gmail.com
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