Total electrons from cp2k dos

[ashish dabral]

Thanks Matt. The problem was lying with the Gaussian fitting. For some 
systems, the integration results in correct number, for others it doesn't,
which I later realized is obvious. Adding up the occupancy gives the total 
electrons. Thanks.

On Thursday, 17 August 2017 16:15:57 UTC+2, Matt W wrote:
>
> 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 
> electrons...
>
> Matt
>
> On Wednesday, August 16, 2017 at 11:23:49 AM UTC+1, ashish dabral wrote:
>>
>> Hi,
>>
>> 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 
>> the 
>> number of electrons. I saw that integrating total dos doesn't give me the 
>> exact
>> 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?
>>
>> Thanks
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170818/0c20787c/attachment.htm>