[Pw_forum] [Pw_forum]Problems in the generation of I pseudopotential

[Paolo Giannozzi]

On Mar 14, 2007, at 9:18 , yupiaofei(SDU) wrote:

> I made a test to generate the I pseudopotential, but the error
> appeared as follows:
> [...]
>      unbound states must be empty
> [...]
> what's the wrong?

> 4D  3 2  10.00 -0.20  2.10  2.40

here is "the wrong", as you say. You cannot set a pseudization
energy (-0.2Ry above) for a bound state (occupancy=10).
You can set it only for unbound states.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy