QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: mmg016 on September 26, 2017, 21:01

Title: d-band center from VASP DOSCAR
Post by: mmg016 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

Title: Re: d-band center from VASP DOSCAR
Post by: Daniele Stradi 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.