On 01/15/2014 05:27 PM, ehsan targholi wrote: > how i can determine the best value of cell_factor parameter for my cell?
Just put it large enough, i.e. 3. But be aware that if the volume changes so much, the initial guess may have been quite bad,. > my cell is graphene sheet with 55 atom of carbon Are you sure that doing a variable cell relax calculation of a 2D supercell is a good idea? You should at the very least block the relaxing of the out-of-plane axis. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
