Total electrons from cp2k dos
mattwa... at gmail.com
Thu Aug 17 14:15:57 UTC 2017
You might need to show what you are doing. Each state should have an
occupancy, if you add up the occupancies you should get the number of
On Wednesday, August 16, 2017 at 11:23:49 AM UTC+1, ashish dabral wrote:
> Can anyone tell how I can calculate the right number of electrons from
> density of states.
> I am trying to integrate the total dos read from the pdos files to obtain
> number of electrons. I saw that integrating total dos doesn't give me the
> number of electrons which is printed in the output. I get number
> differences of
> 10 20 etc. The dos is gaussian/as printed.
> Any pointers?
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