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Offline ramkrishna

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bandstructure
« 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/?

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Ramkrishna
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Offline Anders Blom

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Re: bandstructure
« Reply #1 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.
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Offline ramkrishna

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Re: bandstructure
« Reply #2 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?  

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Ramkrishna
« Last Edit: January 30, 2014, 00:12 by ramkrishna »
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Offline Anders Blom

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Re: bandstructure
« Reply #3 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.
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