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Author Topic: d-band center from VASP DOSCAR  (Read 4817 times)

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Offline mmg016

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d-band center from VASP DOSCAR
« on: September 26, 2017, 21:01 »
Dear All,

Is it possible to calculate the d-band center proposed by Norskov et al (Hammer, Norskov, Adv. Catal 45, 71, 2000) of a surface slab calculation using vasp GUI, VNL from Quantumwise.

Thanks,
mmg016
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Offline Daniele Stradi

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Re: d-band center from VASP DOSCAR
« Reply #1 on: September 27, 2017, 10:42 »
Dear mmg016,

this option is not directly available. However, you can still extract do it with scripting! You can extract the DOS projected on the d-shell, and with some python scripting you can determine the center of the d-band according to the definition of Hammer and Norskov.

Regards,
Daniele.
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