[Q-e-developers] B3LYP in QE

[Paolo Giannozzi]

On Tue, Nov 3, 2015 at 12:26 AM, Andrea Ferretti <
andrea.ferretti at nano.cnr.it> wrote:

>
> So far I have not done any commit to the trunk, since I wanted to first
> hear any comments/suggestions.
>
> What do you think ?
>

I think you made an excellent job. Unfortunately this looks like a rather
serious bug. Any data on total energies? are discrepancies in total
energies less sizable than for one-electron levels?

I suggest to commit your changes, with the following additions:

- updated PW/testst/b3lyp-*.ref files

- a remark in Doc/release-notes, something along these lines:
----------------------------
New in svn version:
[...]
* X3LYP hybrid functional

Fixed in svn version:
[...]
* The local correlation energy of B3LYP hybrid functional wasn't the "true"
one for B3LYP. This caused discrepancies up to of a few tenths of eV in
Kohn-Sham energies with respect to the "true" B3LYP
----------------------------

I have no strong opinions (nor weak ones either) on vwn-1-rpa vs vwn-5. I
would postpone the choice of what I expect to be fine details, as long as
we clearly state somewhere what is actually computed.

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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