hi, in the block %block WaveFuncKPoints 0.000 0.000 0.000 from ....to .... %endblock WaveFuncKPoints
from ....to .... (here between two given number ex: from 6 to 10) they give you 5 wave function corresponding to states specified (if polarised, each state with up and down ie 10 waves functions) in you system you have 16 (4*4) electron in valence configuration. what are the two number that you have set in WaveFuncKPoints? --- En date de : Mar 4.1.11, zahra akbarinejad <[email protected]> a écrit : De: zahra akbarinejad <[email protected]> Objet: Re: Re : [SIESTA-L] denchar wave function À: [email protected] Date: Mardi 4 janvier 2011, 12h54 Hi I did that but still i have a lot of files. I have 4 carbon atoms in my system, 2 of these are in a layer and other are in another layer.(it's unit cell of bilayer graphene) in this system we have 4 holes.
