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

[Pietro Davide Delugas]

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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