ABINIT Discussion Forums

Hi,
During the literature, the local exchange-correlation func-tional was augmented with gradient corrections according to Perdew, J.; Burke, K.; Ernzerhof, M. Phys. ReV. Lett. 1996, 77,3865. (GGA-PBE) . So, I set the ixc to -101 following the tutorial, and use the Fritz-Haber-Institute (FHI) pseudopotentials in the GGA-PBE pseudopotential files. But during the running, there is a worning in the log. It says " Pseudopotential file pspxc=11,
not equal to input ixc= -101". Can you tell me why ? Also can you tell me which pseudopotential file I should choose and how to set the ixc.
Thanks.

Hello,

Two little things :
- If you want to use the GGA-PBE functional from the exchange-correlation library libxc (negative values of ixc), you should use ixc -101130 (101 for the exchange part and 130 for the correlation part).
- The positive values of ixc are the abinit internal implementations of the exchange-correlation functionals (they should give the same results of course !). The WARNING you get about pspxc not equal to ixc is not problematic in your case (as soon as you put -101130 instead of -101) because they are the same. If you know the pseudopotential you are using has been generated with the same exchange-correlation you want to use in your calculation, you can just ignore this warning.

David

David：
Thanks very much. I will follow your suggestion to run it once more. Thanks again for your guidance .

Hello,
concerning the spin-orbit interaction using abinit.
what do to obtain the atomic moments (spin and orbital) in the three directions.
thank you before