[Wien] ELNES: ISPLIT=99 and inversion in k

Bertoni Giovanni giovanni at cemes.fr
Mon Dec 15 20:30:00 CET 2003


Dear users,
I'm solved the problem of errors of ELNES (I hope...)
it was a problem of the parameters (parameter.inc)
thanks Kevin...
I have other simple questions:

-when doing ISPLIT=99 calculation for H (angular) resolved ELNES...
have I to add or not to add the inversion in k? (what is exactly the
"full-mesh", has it got NO-k-inversion?) It semms to me that it works in
both ways...

-second: I think that a -c (complex) calculation doesn't count for
ELNES, because it takes the real part, isn't? so... (WIEN2k puts x
telnes -c with w2web, but I think that -c has no meaning...)

-third: can I do a calculation WITHOUT -c option if I do not add
inversion in k? (by default WIEN2k uses the -c option in dstart when no
inversion symmetry is present...)

Thank you.



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