[Pw_forum] pseudopotential generation with atomic

[Paolo Giannozzi]

On Tuesday 31 May 2005 22:40, Eduardo Ariel Menendez P wrote:

>     pseudotype=1,

i.e. norm conserving, semilocal form, one projector and one matching radius rc
per angular momentum channel 

> 4D  4  2   10.00  0.00  1.6  2.5
> 5S  5  0    2.00  0.00  2.4  2.5
> 5P  5  1    0.00  0.0  2.0  2.5

you have a matching radius for ultrasoft pseudization, rc(us) =2.5, that
is larger than for norm-conserving pseudization, rc(nc)=1.6, 2.4, 2.0
respectively. They should be the same. Unfortunately if they aren't you
may get incorrect results (Xinjie from Rutgers told me about this problem 
some time ago). It will be fixed in the next version.

Paolo