[QE-developers] How to handle error in scale_h

[Lorenzo Bastonero]

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

http://www.hmi.uni-bremen.de/

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20230413/3ac3a346/attachment.html>