ABINIT Discussion Forums

I read that the value of ixc (http://www.abinit.org/doc/helpfiles/for ... s.html#ixc) should be equal to the value of pspxc in the pseudopotential. I'm using the LDA_FHI norm-conserving pseudopotential (http://www.abinit.org/downloads/psp-lin ... ks/lda_fhi), so pspsxc is 1. Note: I assume iscf (http://www.abinit.org/doc/helpfiles/for ... .html#iscf) is 7.

However, when running a nonlinear optical calculation, I get the below consistency errors when setting ixc = 1. Note: this calculation does run with ixc = 3, but I don't know the impact of not matching ixc and pspxc.

chkint_prt: ERROR -
Context : the value of the variable ixc is 1.
The value of the input variable prepanl is 1, while it must be
different from one of the following: 1
Action : you should change the input variables prepanl or ixc.

chkinp: Checking input parameters for consistency, jdtset= 5.

chkint_prt: ERROR -
Context : the value of the variable ixc is 1.
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.

From the documentation:

However, the choices ixc=1, 2, 3 and 7 are fits to the same data, from Ceperley-Alder, and are rather similar, at least for spin-unpolarized systems.