[Wien] Problem in PDOS

Gavin Abo gsabo at crimson.ua.edu
Tue Jan 20 18:45:24 CET 2015


Did you account for the multiplicity of the atoms:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07956.html

On 1/20/2015 10:03 AM, SANJAY KUMAR SINGH wrote:
> Dear Wien2k experts, Greetings from my side,
> Kindly help in my problem related to PDOS. Please see the attachment.
> It is clear from the DOS figure that the N-total and Lu total do not 
> add up to the Lu-N total as they should. Instead it looks like the LuN 
> is about 2x higher than the Lu total + N-total. I am unable to resolve 
> this problem. Please comment on this issue.
>
> With Kind Regards and Thanks,
>
> Sanjay,
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