[QE-users] disk space consumption

[Paolo Giannozzi]

The amount of disk you need varies a lot depending upon what you want to 
do with QE. If you just want to optimize a structure, you may do it 
using almost no disk. To compute the band structure, you need to save 
the self-consistent charge density and you may need to save the 
Kohn-Sham orbitals as well. Same to restart from an incomplete calculation.
The size of files can be estimated from the memory taken by respective 
variables, printed at the end of the initial summary

Paolo

On 30/08/2023 08:35, Konstantin Glazyrin wrote:
> 
> Dear All,
> I am new with QE, trying out our HPC facility, I apologize in advance 
> for any double posting.
> 
> Our HPC facility has some restrictions for the disk space. I am trying 
> to relax an experimentally solved structure in "scf" mode first. The 
> procedure of testing/optimizing for ecut takes ~20 GB for 2 points from 
> my 30 GB quota. What are the typical values I should consider for the 
> disk space consumption when working with QE? What could be a typical 
> quota I should consider as comfortable when working with QE?
> 
> Thank you!
> best wishes,
>               Konstantin
> 
> -- 
> Beamline Scientist
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216