Can't use ixc=11 with optdriver=5

Running Abinit Response calculations
1

Hello,

I’m trying to use the GGA Perdew-Burke-Ernzerhof functional in the context of nonlinear optical properties calculations (so for the last of the datasets, optdriver=5). I haven’t been able to find a way around this error message though:

 chkint_prt: ERROR -
 Context: the value of the variable ixc is 11.
  The value of the input variable optdriver is 5, while it must be
  different from one of the following: 5
  Action: you should change the input variables optdriver or ixc.

Is it simply not possible to combine these?

2

Nope - optdriver 5 is non linear responses with DFPT, and I think the xc contribution has not been implemented with GGA functionals (11 = PBE), though it was being worked on a few years ago.

You can do most things with GGA, then just the last step with LDA. It’s not super clean, but a small approximation in the end. Otherwise, do everything with LDA

3

Thank you for clarifying that :slight_smile: