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

Paolo Giannozzi giannozz at democritos.it
Mon Mar 9 15:45:10 CET 2009

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 Giannozzi, Democritos and University of Udine, Italy

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