[Pw_forum] integrated real space q too different from target q

[Paolo Giannozzi]

Likely, you shouldn't worry: the warning is triggered by relatively small
differences. The real-space algorithm has a better scaling with the size of
the unit cell, but for not-so-large unit cells the advantage with respect
to the default G-space algorithm is modest.

Paolo

On Wed, Jan 3, 2018 at 10:09 AM, Eduardo Menendez <eariel99 at gmail.com>
wrote:

> Hi,
> I am doing a slab calculation with tqr=.true., and I got this message in
> the output of PWSCF
>      Message from routine real_space_q:
>        integrated real space q too different from target q
>     1  1  1  0  0   1  0.24297765  0.24295980
>     1  1  2  0  0   2  0.21802390  0.21800371
>     1  2  2  0  0   3  0.17542597  0.17540267
>     ...
>
> Should I worry about it? I don not find significant differences in the
> total energy and the forces seting tqr=.false. , but also not on CPU time.
>
> Thank you
>
> Eduardo Menendez Proupin
>
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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
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