On 11/24/2013 08:03 PM, ehsan targholi wrote: > dear all pw users, > my relax calculation is not converge after 100 iteration . please help me > to find problem in input. > my input is :
Dear Ehsan, there is something seriously wrong with your structure: the atoms appear to be more or less on top of each other. If I double the size of the first two unit cell axes it looks much more reasonable. Are you sure you did not apply the Bohr to Agstrom conversion twice? P.S. you normally need a small smearing to converge graphene. I think there is a discussion of this in Phys. Rev. Lett. 93, 185503 (2004) -- 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
