[Pw_forum] About spilling parameter

[Stefano de Gironcoli]

 The s;pilling parameter is a measure of how well the occupied electron 
manifold superposes
to the one spanned by the atomic wavefunctions, used to build the 
projected density of states.
The smaller it is the better is the superposition.

If the spilling parameter is large this means that your crystal 
wavefunctions are rather different from
superposition of atomic wavefunctions.
Usually it is the case but there could be exceptions.
 
Check whether the atomic wfc in the pseudopotential file are reasonable.
Check your crystal structure, was it relaxed ?

Spilling parameter tells something about the atomic-wfc--projected DOS, 
other properties should
be OK (if the structure is OK).

Stefano de Girocoli

rjxiao wrote:

>Dear users:
>
>When I use the projwfc.x to calculate the DOS,I get the spilling parameter=0.4349. But I found that many letters in this forum shows spilling parameter less than 0.01. Does it mean that I got a wrong result? If the spilling parameter is not right, does it mean the calculated band structure and DOS and other properties all not correct? And what has relationship with spilling parameter? How can I make the calculation correct?
>
>I am looking forward to your reply.Thank you very much.
>
>Best regards,
>
>Sincerely,
>Ruijuan Xiao
>
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