QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ramkrishna on January 22, 2014, 17:40

Title: bandstructure
Post by: ramkrishna on January 22, 2014, 17:40

Dear Sir,
      Is it possible to do orbital resolved bandstructure i.e. which suborbital is contributing more in a particular band (Orbital-selective quantization states) like in Fig. 4 of this link http://legacy.kek.jp/intra-e/press/2011/102716/?

Thanks
Ramkrishna

Title: Re: bandstructure
Post by: Anders Blom on January 25, 2014, 23:55

No, not quite like that. It's possible to project the band structure onto s,p,d shells and also specific atoms, but not the individual orbitals yet.

Title: Re: bandstructure
Post by: ramkrishna on January 30, 2014, 00:10

Dear Sir,
      Thank you for your reply. You have mentioned that we can specify particular atom, so can you please let me know how can we specify bands for a particular atom or atoms?  

Thanks
Ramkrishna

Title: Re: bandstructure
Post by: Anders Blom on January 30, 2014, 12:55

You do this by providing a projection list to the band structure object. See keyword "projection_list" in http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.bandstructure.html.