augmentation charge CQIJ
Posted: Mon Sep 07, 2020 9:06 am
Hello,
I'm wondering whether the augmentation charges CQIJ in the vasp routines, which reads from P%QION in the POTCAR, have taken into account the spherical harmonics integrals or just the radial integral.
Best,
Xiaoming
I'm wondering whether the augmentation charges CQIJ in the vasp routines, which reads from P%QION in the POTCAR, have taken into account the spherical harmonics integrals or just the radial integral.
Best,
Xiaoming