DOS plot from various method NOT same

[nitinkr]

Hi,

I'm using the GW method (vasp.5.3.5 with potpaw_PBE.52 GW version of pseudopotentials) to look at the DOS of an isolated molecule. I plotted the DOS from three methods:

(1) Adding up the atom projected DOS, that is written in the DOSCAR, to get the molecules' DOS. LORBIT=11 was used. -> Blue curve in the attached figure.

(2) Total DOS that is written in the ver beginning of the DOSCAR. -> Red Curve in the attached figure.

(3) Took the eigenvalues directly from the OUTCAR and used same range and binning to get the histogram for the molecules' DOS. -> Green Curve in the attached figure.

The link for the plot is: https://app.box.com/s/7dnabt640gbtx3w1xqv2qsxwy0j2eg0y

Q1: Why am I getting differnt plots from these three methods?

Q2: Why TDOS, i.e. (2), so different than other methods especially in the LUMO region?

Thank you for the help.

[support_vasp]

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