how to calculate d-band center with DOS calculation?

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lanjh

how to calculate d-band center with DOS calculation?

#1 Post by lanjh » Tue Apr 10, 2007 5:53 am

hi, Sir!
I want to obtain the d-band center shift with DOS calculation! Can you tell me how to do that
Last edited by lanjh on Tue Apr 10, 2007 5:53 am, edited 1 time in total.
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how to calculate d-band center with DOS calculation?

#2 Post by admin » Tue Apr 10, 2007 1:53 pm

you have to write a small program to do this, this feature is not included in vasp.
Last edited by admin on Tue Apr 10, 2007 1:53 pm, edited 1 time in total.
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lanjh

how to calculate d-band center with DOS calculation?

#3 Post by lanjh » Wed Apr 11, 2007 1:40 am

thanks
Last edited by lanjh on Wed Apr 11, 2007 1:40 am, edited 1 time in total.
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