[QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...

[Lorenzo Paulatto]

On 12/14/23 16:30, Dr. Pabitra Mandal wrote:
> Dear Pietro,
> I am sorry. By mistake I said that my material is  two dimensional. 
> Rather it has a layered structure. There will be relaxation along 
> z-direction also in the thin layer of the atoms. However to have a 
> layered structure, c-axis is set to be large and made fixed by
> cell_dofree = 'ibrav + c'
> What would be the solution in that case? Please help.


Hello Pabitra,

if you think your initial cell should be close to the final one, but it 
is not, either your set-up is wrong, or your expectation is. We cannot 
know which, because you do not give any detail.

kind regards


> With regards,
> pabitra
>
>
>
> On Thu, Dec 14, 2023 at 8:41 PM Pietro Davide Delugas 
> <pdelugas at sissa.it> wrote:
>
>
>     Hello
>     This happens when the volume of the cell changes too much during
>     the relaxation.
>
>     The best route would be to input the values of the in-plane
>     lattice constant as close to real ones as possible, being this a
>     2D material, to avoid any relaxation along the z direction.  This
>     can be done by adding the
>     cell_dofree='2dxy'
>     in the &cell namelist
>     hope this helps
>     best regards
>     Pietro
>     ------------------------------------------------------------------------
>     *Fvalues ofrom:* users <users-bounces at lists.quantum-espresso.org>
>     on behalf of Dr. Pabitra Mandal <pabitram.sosci at wbnsou.ac.in>
>     *Sent:* Thursday, December 14, 2023 15:30
>     *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>     *Subject:* [QE-users] Error in routine scale_h (1): Not enough
>     space allocated for radial FFT...
>     Dear All,
>     I was doing vc-relax of a carbon based 2D system with 12 carbon
>     atoms. The program ran and stopped after giving an error message
>     following:
>
>     %%%%%%%%%%%%%%%%
>          Error in routine scale_h (1):
>          Not enough space allocated for radial FFT: try restarting
>     with a larger cell_factor.
>      %%%%%%%%%%%%%%%%
>
>          stopping ...
>
>     I did not have 'cell_factor' in the input file. I restarted
>     vc_relax with lattice parameter larger than the expected actual
>     cell. But I got the same error again.
>
>     Please help...
>
>     ------------------------------------------------------------------------
>     *From:* users <users-bounces at lists.quantum-espresso.org> on behalf
>     of Dr. Pabitra Mandal <pabitram.sosci at wbnsou.ac.in>
>     *Sent:* Thursday, December 14, 2023 15:30
>     *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>     *Subject:* [QE-users] Error in routine scale_h (1): Not enough
>     space allocated for radial FFT...
>     Dear All,
>     I was doing vc-relax of a carbon based 2D system with 12 carbon
>     atoms. The program ran and stopped after giving an error message
>     following:
>
>     %%%%%%%%%%%%%%%%
>          Error in routine scale_h (1):
>          Not enough space allocated for radial FFT: try restarting
>     with a larger cell_factor.
>      %%%%%%%%%%%%%%%%
>
>          stopping ...
>
>     I did not have 'cell_factor' in the input file. I restarted
>     vc_relax with lattice parameter larger than the expected actual
>     cell. But I got the same error again.
>
>     Please help...
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> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
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