d-band center calculation error

Vasp transition state theory tools

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beyondbelief
Posts: 1
Joined: Thu Jul 26, 2012 3:27 am

d-band center calculation error

Post by beyondbelief »

Hi admins,

I have this error when I was trying to calculate the d-band center.

"Energy 0 in file DOS9 does not match first file."

This error would not appear when I exclude from DOS1 to DOS8.
What should I do to avoid this error? Thanks.

Minki
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