[Wien] ELNES (tetra error)

[Philippe Moreau]

Bertoni Giovanni wrote:

>Dear users (in particular prof Blaha and Jorissen Kevin...),
>we have discussed this topic before but I have other questions...
>
>in calculating ELNES with q orientation (formula H as Kevin suggested),
>I've usually generated with kgen a full k-mesh (with only the identity
>simmetry in case.struct) BUT adding the inversion of k-points (that
>means considering +k and NOT considering -k), i.e. a "half-full" k-mesh.
>Then I put back all the symmetries of the system in case.struct,
>isplit=99 and go with "x lapw1" etc...
>is it correct ?
>I think that for para-magnetic systems -k is always obtained from +k
>with time-reversal.
>but I don't know how the telnes routine works with H Formula.
>
>The question is: Do I need also -k in the full k-mesh ?
>  
>
 Dear Bertoni,

 I'm not a specialist but i  tell you what i do and works (from C. Hebert) :
i generate a full k mesh with only the idendity as symmetry and then i 
do not add inversion or shift k-mesh when it is asked for (i use H 
formula, F does not work)
basically, when i do not add inversion it works...

best regards

Philippe