[Pw_forum] ld1.x & US requires...

[Paolo Giannozzi]

On Mar 9, 2009, at 6:34 , Paul M. Grant wrote:

> Why did I bother doing this exercise?  Simply because dos.x  
> apparently arranges the notation for the projected pdos output  
> according to the sequence of states listed in the PP.  For Cu, it  
> is 3d-4s, whereas for Ni, Co, Fe, and Mn, it is the reverse.
>

if this is the problem, you can reverse the positions of 3d and 4s  
atomic states in
the pseudopotential file. Nothing bad should happen.

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy