Hi everyone, when I was calculating the nonlinear optical susceeptibility of GaAs, I couldn’t get the desired result using the nc pseudopotential. So I tried using the paw pseudopotential, but it did not converge and residm remained unchanged，while the same parameters converged quickly using the nc pseudopotential. I want to know why this is happening. I used the full DFPT method.Thank you very much!
Dear Jiang,
In dataset 3, you want to calculate response function (derivative of wavefunctions with respect to k points). For this you have used the rfelfd=2 option. From this option (means in d/dk calculation), iscf is set to -3 automatically, which indicates for non-scf calculation (read it from https://docs.abinit.org/variables/basic/#iscf). So you don’t need to worry about this. I think your input file is Ok for this calculation.
