[CPMD-list] WANNIER

[Gianni Cardini]

We were doing a Wannier Center calculation for a monoclinic crystals and we 
have found that the contents of IONS+CENTERS.xyz was looking quite strange 
(wrong bond distances). Looking at the code it seems to us that a routine 
PBC3 is called to report the IONS and the Wannier Centers in the Simulation 
Box, but that the routine PBC3 does not work for a monoclinic structure. Are 
we wright? 
Thank you
Gianni
PS This both with  3.7.1 and 3.7.2  
-- 
Prof. Gianni Cardini
Dipartimento di Chimica
Universita' di Firenze

tel: +39 055 4573072
URL: http://www.chim.unifi.it/~cardini