[Pw_forum] XSpectra on graphite slab

[Paolo Giannozzi]

On Mar 16, 2011, at 16:22 , Alain Allouche wrote:

> Can somebody explain me the curious behavior of pw.x accepting Ch
> on  diamond and not on graphite, and  this "Wrong xiabs!!!" ??


I'll do half of the job. It is the "london" option that makes the  
difference.
Actually "Ch" is not acceptable syntax, or, more exactly: function
"atomic_number" accepts "X", "Xn", n=0,...,9, "X-*", "X_*", where X
is any atomic symbol. "Xh" confuses it. Since such routine is not  
actually
called, except in some special cases (DFT-D is one such cases), this has
gine unnoticed until now

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222