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

[Paolo Giannozzi]

If you keep the c axis and the Bravais lattice fixed, you do not need to 
perform variable-cell structural optimization: just do a few 
calculations with (slightly) different in-plane lattice parameter(s).

In any event, please provide the test that doesn't work: I want to get 
rid of the "not enough space" error, am quite close to it, and may need 
a test

Paolo

-- 
Paolo Giannozzi, DMIF, Univ. Udine, Italy
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On 12/14/23 16:30, Dr. Pabitra Mandal wrote:
> 	
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> 
> 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 
> <mailto: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
>     <mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Dr.
>     Pabitra Mandal <pabitram.sosci at wbnsou.ac.in
>     <mailto:pabitram.sosci at wbnsou.ac.in>>
>     *Sent:* Thursday, December 14, 2023 15:30
>     *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>     <mailto: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
>     <mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Dr.
>     Pabitra Mandal <pabitram.sosci at wbnsou.ac.in
>     <mailto:pabitram.sosci at wbnsou.ac.in>>
>     *Sent:* Thursday, December 14, 2023 15:30
>     *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>     <mailto: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
> _______________________________________________
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