a post-processing tool that can be used for that purpose is the projwfc.x code (check for it in the PP subdirectory) which calculates the density of state projected on the atomic orbitals. consider however that any decomposition of density in atomic contributions is somehow arbitrary and you should not believe too much in the precise numbers you obtain
stefano On 07/01/2012 07:08 PM, Gulcin Tetiker wrote: > Hi All, > > I was just wondering if it is possible to calculate the charge percentage of > li- graphene system. What i mean is that being able to calculate the charge > percentage of lithium and graphene separately in the whole lithium-graphene > system. > > Regards, > > Gulcin > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
