Chososing orbital weightage in Si bulk

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Chososing orbital weightage in Si bulk

Postby sitangshu » Fri Feb 24, 2017 7:06 am

Dear Sir

While doing the gs calculation of Si bulk, orbital weightage calculation in the script defines
s_orb = [0,16]
p_orb = [1,2,3,17,19,20]

I understand that these numbers are to be looked into projection log file under the bands folder. However, I am wondering what these numbers are telling me actually. :roll:

With regards,
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
Posts: 94
Joined: Thu Jan 05, 2017 8:08 am

Re: Chososing orbital weightage in Si bulk

Postby amolina » Fri Feb 24, 2017 8:17 am

Dear Sitangshu,

these numbers are which atomic orbitals you are representing. The list of atomic orbitals (atom, orbital) is in the file bands/projwfc.log
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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Joined: Fri Jul 15, 2011 11:23 am
Location: Luxembourg

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