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.
With regards,
Sitangshu
Chososing orbital weightage in Si bulk
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Chososing orbital weightage in Si bulk
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
- amolina
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Re: Chososing orbital weightage in Si bulk
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
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
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain