On 8 March 2013 17:13, vikan manmathan <vikanmanmathan1 at gmail.com> wrote: > hi, > i was expected that, the weighted sum over k-points in the IBZ has to be 1. > but, i am getting always 2, while i use Monkhorst and Pack > k point mesh, irrespective of crystal system. > i am using even no of k-points, and shifted mesh, like 4 4 4 1 1 1. > can any one tell me why this is so?
If you do a calculation without spin (this is the default) than each wavefunction can hole up to 2 electrons: one spin up and one spin down. Anyway, it is just a convention: the weight could be normalized to 1 and the factor 2 of spin degeneracy put somewhere else. bests -- 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 05
