[Pw_forum] erro wrong attomic cordinates for 5-0 nanotub

Paolo Giannozzi giannozz at nest.sns.it
Mon Dec 10 12:20:34 CET 2007

On Dec 10, 2007, at 12:00 , meisam aghtar wrote:

> the pw run for celldm(1)=17 is done of course with this message:
> davidson diagnolization with overlap in the output.
> but for the upper celldms the run stops.
> there is no overlap in xcrysden visualization.

the "overlap" in davidson diagonalization has nothing to do with
"overlapping" atomic coordinates. If the code says "wrong
atomic coordinates", your atomic coordinates are wrong,
i.e., too close.

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

More information about the users mailing list