Dear all,
I am learning how to do G0W0 calculations to determine band gaps of semiconductors and insulators. I follow the classical example of Si system and I was able to get the reasonable band gap after running G0W0 calculation (~1.15 eV). Then I run typical DOS calculation by taking the CHGCAR file from G0W0 calculation and repeat the calculation with ICHARG = 11 and ISMEAR = -5. I plot the DOS0 (obtained from split_dos of DOSCAR file) and it shows that the band gap was only 0.6 eV. It seems to me that the DOS is obtained from PBE calculation. What did I do wrong? Can anyone help me with this?
Thanks,
Suwit
DOS of G0W0 calculation
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suthirakuns
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DOS of G0W0 calculation
Last edited by suthirakuns on Fri Jun 28, 2013 12:18 pm, edited 1 time in total.
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support_vasp
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Re: DOS of G0W0 calculation
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