To calculate formation energy of charged state, I need to know valence band maximum. Can I find valence band maximum without doing band structure calculations using VASP?
Thank you in advance.
Formation Energy
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sunny
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Formation Energy
Last edited by sunny on Tue Feb 05, 2013 3:39 pm, edited 1 time in total.
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admin
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Formation Energy
Check in OUTCAR the band energies of the last occupied band over the whole set of k-points.
Last edited by admin on Thu Feb 07, 2013 12:38 pm, edited 1 time in total.