ABINIT Discussion Forums

Hi,

First of all, many thanks for all of the effort in creating ABINIT 8.0.6 and making it available for download. I compiled a parallel version of ABINIT 8.0.6 for OSX and both the ground state and response function calculations (strain perturbation/elastic tensor) work fine for the ONCV_PBE pseudopotentials and for JTH_LDA PAW. However, when I try and perform response function calculations (strain perturbation/elastic tensor) for the JTH_PBE PAW, I get the following error:

--- !ERROR
src_file: m_pawxc.F90
src_line: 4800
mpi_rank: 0
message: |
GGA is not implemented!
...

Does calculation of elastic tensor in ABINIT 8.0.6 not work for PAW/GGA?

Thanks,
David

Hi,

Indeed, Response function and PAW only works for LDA at the moment. Some people are still working to include GGA in PAW+DFPT

Cheers

Jordan

Thank you.

Hi;

Was wondering if the DFPT response function (elastic constants, at least) are now available using GGA-PBE&PAW in the latest ABINIT 8.0.8?

Thanks;
Sabry

Dear Sabry,
I'm sorry but GGA and DFPT is not yet there for PAW.
Best wishes,
Eric

Hi Eric;

Thanks for your reply. So, only LDA is available so far ... However, is DFPT+GGA available with non-PAW pseudopotentials (NC and US)?

I am new user, so was wondering where can one find this info? Looking at "List of features" for the 8th version I am using, I could not find info about GGA+DFPT+PAW. So, may be I should look somewhere else?

Thanks so much;
Sabry

Hi Sabry,
You can do DFPT+GGA in norm conserving, no problem.
For the list of features, you can find them in the Abinit papers (see for example http://www.abinit.org/doc/helpfiles/for-v7.10/users/acknowledgments.html) and in the release notes (from 7.10 to 8.0 for example: http://www.abinit.org/doc/helpfiles/for-v8.0/release_notes/release_notes.html) where it is said that GGA+DFPT+PAW is under construction. You can find some summary information in http://www.abinit.org/about/what-is-abinit.
Best wishes,
Eric