ABINIT Discussion Forums

That would explain it! Sorry to hear that, but thanks very much for all your help.

Best,
Eric

No problem. Sounds good -- will look forward to hearing back.
Thanks,
Eric

Hello Eric, Thanks for taking a look at this. Just to clarify, with PBE I have no disagreement between the structure from relaxation and that from static runs. This is true for the two pseudopotentials I tried previously, as well as the one you used (Al.psp8). It is only meta-GGA that is giving me t...

Sure, much appreciated. My input files are attached here.
Eric

Hi Eric,

Thanks again for these suggestions.

I changed strfact from 100 to 200 Bohr^2 in the SCAN relaxation and I get the same answer. Additionally, I tried relaxing using the libxc PBE (ixc = -101130) and I get the same result as with the built-in PBE (ixc = 11).

Eric

Eric: Thanks very much for the reply. Since the SCAN functional was implemented recently, I am using the developer's version of libxc. I understand this is ahead of the recommended version (2.0), but according to one of the libxc developers the API has not significantly changed since this version. T...

Hi all, Short version: Is it possible to use meta-GGAs in abinit via libxc for forces and total energies? Longer version: I'm interested in using abinit to run meta-GGA calculations (e.g. TPSS and SCAN functionals) via libxc . I did the following: ⋅ Compiled the latest version of libxc (re...