[Wien] Problem in PDOS

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Jan 21 08:23:10 CET 2015


With this information all we can comment is: you made an error.

Lu-total is certainly NOT "Lu total".

Most likely you are misinterpreting some columns. In addition: for Lu 
the main contribution will be 4f, not Lu-p ??

On 01/20/2015 06:03 PM, 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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                                       P.Blaha
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