[QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file?

[Lorenzo Paulatto]

Dear Alpin,

pw.x can run without writing the wavefunctions to disk, but ph.x does 
not have this capability. However, if you think that your RAM space is 
sufficient, you can just set outdir to a directory inside /dev/shm, 
which in 99% of modern linux systems is a RAM disk and is user-writeable.

kind regards

On 03/12/2023 08:14, alpin novianus via users wrote:
> Dear QE experts,
>
> I had my calculations stopped because my disk space is not enough to 
> store the wavefunctions written by QE (ph.x) after the calculation is 
> finished.
> I am doing electron-phonon = 'lambda_tetra' calculation.
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine davcio (10):
>      error writing file "..../_ph0/pwscf.q_9/pwscf.wfc501"
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Looking at this error, I realize that in QE, the wavefunction is 
> always written to the disk after the calculation.
>
> I am also a VASP user, and in VASP there is an input tag to not write 
> the wavefunction (LWAVE).
> Is there a similar method to do this in quantum espresso (ph.x)?
>
> It doesn't seem that the wavefunction files will be needed for the 
> post-processing (?), so I wonder if they don't need to be written 
> actually.
> But I may be completely wrong. Please correct me if so.
>
> Thank you for your advice,
> Best regards,
> Alpin N. Tatan
> University of Tokyo
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
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