pz-electron occupancy obtained from VASP using partial DOS (PBE Functional) is significantly low when compared to that calculated from Quantum espresso for light element based materials. Eg: Carbon atom pz occupancy from VASP is 0.48 while the same from Quantum espresso is 0.98. Quantum espresso is more close to actual value for the same inputs considered. In VASP I have used split_dos_11 script to obtain the partial density of states, is projection, issue of VASP or the script?
Dear Erakulan E S
Usually you don't recover the total electron density if a PDOS analysis is performed. If you compare the total DOS and the sum of all the PDOS, you will realize that the results are not the same. This is due to how the atomic volume is defined. If you have a too short atomic radius, part of the density (and thus, part of the PDOS) is not assigned to any atom.
Check the RWIGS tag for further information:
https://www.vasp.at/wiki/index.php/RWIGS
(in this page, VASP says "results are qualitative i.e. there is no unambiguous way to determine the location of an electron")
Hope it helps,
Fernando
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