ABINIT Discussion Forums

Hello, I'm looking into my GS optimization (abinit version 8.2.3) and noticed a strange thing: ...... ETOT 35 -137.39514562659 -1.165E-12 7.789E-07 2.893E-09 ETOT 36 -137.39514562659 -1.421E-13 8.315E-06 2.096E-09 ETOT 37 -137.39514562659 -9.095E-13 6.728E-07 3.449E-09 ETOT 38 -137.39514562659 1.222...

Postdoctoral Position (Research Associate) Announcement: Two postdoctoral positions are available in the group of Prof. Inna Ponomareva (m) at the University of South Florida, USA. The successful candidates will work on the first-principles and first-principles-based simulations of ferroelectric and...

Dear Developers,

Is it correct that in the current version of Abinit (6.8.1) one cannot combine PAW and GGA functionals (like PBEsol, AM05) to compute phonons?

Thanks.

Hi Mattiew, Thanks for reply. I indeed try to active AM05 functional from libxc while using PBE-PAW pseudopotential. ABINIT warns me about that: pspatm: WARNING - Pseudopotential file pspxc= 11, not equal to input ixc= -120135. These parameters must agree to get the same xc in ABINIT code as in psp ...

Dear all, Would it be correct, that in order to use any functional from libxc library (for example, AM05) one need to have a pseudopotential generated for this specific type of functional? Can I use PBE (PAW) pseudopotential and ixc value, that activates an AM05 functional? From some papers (unfortu...