[QE-users] [SPAM] Re: Occupation calculation - epsilon.x code

[Anibal Bezerra]

Dear Dr. Andrea,

Thanks a lot for your help, it was very useful! I've paid attention and ran
the pw.x calculation imposing non-symmetries.

It is good to hear that the Epsilon.x code was updated. Is there a
possibility of getting the newer version of it, before the inclusion in the
official distribution?

"epsilon.x should be fast enough, though" It really is. My problem is with
the pw.x. I had to reduce the energy convergency threshold considerably,
being imposed on increase the wave function energy cutoff to preserve
S-Matrix positivity. Therefore, even for a small system, the computation
time grew. My last attempt was conv_thres=1e-14, the next step will be
1e-15. Any suggestions, shortcuts?

Cheers.

Anibal
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