As an update for the issue of negative charge for Zr USPP; I tested few other
PP's which include nonlinear core corrections. Out of many of these PP's, I
found the one provided in the PSLIB to be free from the problem of negative
charge.
Mostafa Youssef
MIT
Dear all,
When I use an USPP for Zr that contains nonlinear core corrections to study
ZrO2, I always get negative starting charge. For example, I see the following 3
lines:
Check: negative/imaginary core charge= -0.040.00
Check: negative starting charge= -0.238895
negative rho
