ABINIT Discussion Forums

Hello,

I have been testing several LDA and GGA functionals over the past few weeks by calculating lattice constants and bulk moduli of several materials using pseudo-potentials I have generated. I have recently come to start using mGGA functionals and I tried using the RPP09 and BJ06 functionals to do my calculations because these are provided by APE to generate pseudo-potentials with. After doing my calculations I have noticed that the results are very poor. This led me to believe I was making and input file error or my pseudo-potentials were bad. But after doing some non-self consistent calculations using my pseudo-potentials and the TPSS mGGA functional, an Abinit pseudo-potential and TPSS mGGA functional calculation, and a true self-consistent calculation with my pseudo-potentials and the RPP09 and BJ06 mGGA functionals, I think it can be seen that maybe there is an issue with the implementation of these functionals in Abinit. I have provided a Power Point of my results if you wish to take a look. Thanks.

Which version of Abinit did you use?

Please note that the upcoming 7.2 version will have support for LibXC 2.0, which could modify your results significantly.

Hello,

I am using Abinit 7.0. I will get the latest version of libxc implemented and see if this will solve my problem. Thanks

Kind Regards
Adam Carreon