Hello,
I was under impression that if LibXC library is linked with QE, then you can use almost every available XC functional.
I selected AM05 functional, but PW 6.6 version gives me this error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_dft_from_name (1):
GGA_X_AM05 + GGA_C_AM05: unrecognized dft
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Is it a wrong syntax (input_dft = 'GGA_X_AM05+GGA_X_AM05") or it is more to that? I don't think it is wrong, since changing AM05 by PBE in that string selects PBE functional from LibXC.
Thanks,
Sergey
USF
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
