[Pw_forum] [Pw_forum]Problems in the generation of I pseudopotential
giannozz at nest.sns.it
Wed Mar 14 09:34:41 CET 2007
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 Giannozzi, Democritos and University of Udine, Italy
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