[QE-developers] How to handle error in scale_h

[Paolo Giannozzi]

The reason for frequent "not enough space allocated" errors was that the 
interpolation tables for pseudopotential matrix elements were computed 
for wave-vectors in units of 2\pi/a, so smaller volumes resulted in 
larger grids This behavior was changed in this merge request: 
https://gitlab.com/QEF/q-e/-/merge_requests/822, so I don't expect this 
error to show up any longer except in some corner cases. If it does, 
please provide a test case.

Paolo

On 13/04/2023 15:45, Lorenzo Bastonero wrote:
> Dear QE Developers,
> 
> I am writing on behalf of the aiida-quantumespresso developers. We would 
> like to implement an handler for the following error:
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       Error in routine scale_h (1):
>       Not enough space allocated for radial FFT: try restarting with a 
> larger cell_factor.
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> This occurred in some cases for some structure undergoing huge volume 
> relaxation. Looking at the definition of the input `cell_factor`, we 
> noticed it is related to some Pseudopotential table generation.
> 
> Thus the questions:
> 1. Would it be fine to just start the vc-relax FROM SCRATCH using the 
> last calculated structure?
> 2. Or it would be more proper to RESTART the vc-relax structure but with 
> increased `cell_factor` (e.g. twice as much)? (As the error suggested)
> 
> Any suggestion is highly appreciated.
> 
> Thanks a lot and best wishes,
> Lorenzo
> 
> ********************************
> Lorenzo Bastonero
> 
> PhD Student
> U Bremen Excellence Chair,
> Bremen Center for Computational Materials Science,
> and MAPEX Center for Materials and Processes
> 
> University of Bremen
> Faculty of Production Engineering
> TAB-Building, Room 3.32
> Am Fallturm 1
> 28359 Bremen, DE
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216