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

[Dr. Pabitra Mandal]

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.
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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