[QE-users] SCF Calculation Issue with PBE0 Functional

[Kazume NISHIDATE]

Dear Rameswar Bhattacharjee,

> these systems, the calculation continues to run for an
> unusually long time, and I notice that the program prints
> similar lines (provided below) after each iteration
> convergence.

What compiler did you use to build the QE?
Intel's newest one?

I encountered a similar problem in the HSE06 hybrid calculation.

Can you try the same calculation using the QE bult in the older
Intel compiler (or simply using the older version of QE)? 




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/