ABINIT Discussion Forums

Dear all,

I have a problem in the nonlinear response calculation.
When I used the GGA (PBE) pseudopotential files (.GGA.fhi) and the ixc = 11, the calculation will stop and the log file shows：
____________________________________________________________________
" chkint_prt: ERROR -
Context : the value of the variable ixc is 11.
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.
"
and
"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.
"
_____________________________________________________________________

But if I changed the pp files to LDA pseudopotential files (.pspnc) and ixc =3 , the calculation will finish sucessfully.
Anyone can give me some suggestions? Thank you!

Dear lxbyf,

I think that non-lin. response is still not operational with ixc=11. Maybe someone of the seniors could give you a more detailed answer.

Cheers!

Igor

correct - it's almost coded, but not quite done yet.

M.