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[x,Vnl] slows the Dipoles computation

Posted: Mon Oct 12, 2015 4:08 pm
by Stephan
Hi everybody,

A short question: I often read this message in log and report files.

[x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file

How much are the computation slowed and why?

Thanks and regards

Stephan

Re: [x,Vnl] slows the Dipoles computation

Posted: Mon Oct 12, 2015 4:15 pm
by Daniele Varsano
Dear Stephan,
how much it depends on how much dipole matrix elements needs to be computed (essentially the bands included in the calculations).
Why, just because they need to be evaluated.
How much they are important, it is system dependent.
Anyway if you do not rename/delete the ns.kb_pp files, the commutator is included by defalut.

Best,
Daniele