On 07/07/2014 04:27 PM, Pierre-Andr? Cazade wrote: > I am currently working on a study case for transport properties: benzene > dithiol between gold leads. Due to different surface states for the
> K_POINTS automatic > 6 6 4 0 0 0 > I did not even check you geometry, but "dithiol between gold leads" sounds like a 2D or even 1D system, are you sure your choice of k-points is consistent? regards > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www-int.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
