[Pw_forum] LDA norm-conserving pseudopotential for Fe: to Pengju Ren

[Paolo Giannozzi]

On Thu, 2011-09-22 at 11:29 +0300, helen at fh.huji.ac.il wrote:

> My problem is that it asks me for the label and occupancy of the
>  wavefunctions, and I don't know what was used to generate the  
> fhi file on the abinit site.

guess something sensible, then verify if it works. The wavefunction 
label is used only for the printout of projected dos. The l value 
is used, but I think that the code always assume s-p-d-f ordering. 

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy