prtkden and nonlinear core correction
Moderator: bguster
prtkden and nonlinear core correction
I have been visualizing quantities like the kinetic energy density and ELF and comparing to orbital-free models of the same. In the past I have used abinit 6.2.3, usekden=1, prtkden=1, with a standard LDA pseudopotential with nonlinear core-corrections, and LDA XC functional. Upgrading to version 7, I am told that it is not possible to use the KED with a pseudopotential with a nonlinear core-correction, and thus the calculation will not be attempted. However, in fact, I never --use-- the kinetic energy density for anything, certainly not to calculate the XC energy or potential in the LDA approximation -- I am only printing it out. And the KED of the valence orbitals is not ill-defined because of the type of pseudopotential used. Is there any way to override this prohibition?