[QE-users] Are my PBE0 calculations running correctly?

[Kazume NISHIDATE]

Dear, Salma NAIMI,

The volume of my slab system is about 7 x 7 x 40 Angstrom^3 in which
50 to 70 atoms are included (sometimes it has defects).

It is running on 360 processor cores and I choose it based on the FFT
dimension (54x54x360).

A typical scf calculation using the hybrid functional and the NC-pp
ended within 30 minutes (wall time).

If you use the PAW for the above calculation it will not converged in
24 hours, and you will face a lot of frustration for months.
Or it will end in 23 hours if you are lucky.

I promise.


> 2023/03/04 18:36、NAIMI SALMA <salma_naimi at um5.ac.ma>のメール:
> 
> Hi Kazume,
> 
> How large your system was. And with how many processors were you working ?
> 
> 
> 
> 
> 
> ------------------------------------------------
> Salma NAIMI
> PhD student - Mohamed 5 University-Rabat
> 

西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/