On 10/21/2014 10:43 AM, Haricharan Padmanabhan wrote: > Clearly, the flat bands at the Fermi level are causing trouble > depending on whether they've been bumped slightly above or below the > Fermi level, due to inadequate k-point sampling in different > calculations. How can I fix this problem? Will doing a manual k-point > sampling help?
Are you increasing the inter-layer space in the larger cell? I cannot tell from the tiny bit of input file you provide. If you do, don't. Too much vacuum space makes the calculation difficult to converge and you may even get electrons in the vacuum. About 6 or 7 Angstroms of vacuum is enough. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
