Question regarding Vacuum level and PARCHG for G0W0 calculat

[nitinkr]

Hi,

I'm doing G0W0 calculations using vasp 5.3.5

Q1. What are W0001.tmp and WFULL0001.tmp files that are generated in the G0W0 calculation? Can I use any of these to obtain the PARCHG and hence draw orbitals corresponding to selected energy intervals from PDOS of G0W0 run? I get 4 set of each of these files, i'm guessing they are corresponding to 4 of the k-points I have in this system, is that right?

Q2. I have read at many references that vacuum level is inaccessible in G0W0. Can someone please teach me how? Also, if it is inaccessible then how come many references do G0W0 calculations and use the vacuum level? Are they using DFT vacuum level?

Q3. In context of Q1 and Q2, when I'm doing a single shot G0W0 and if I want to plot/obtain the PARCHG then how do I do this considering the fact that wave function is not updated in the single shot G0W0 run? Shall I just switch on LWAVE=.TRUE. and do G0W0, then the new wave function that is generated will be corresponding to G0W0 (but again the wave function is not updated in G0W0)?

I'm learning to do these impressive calculation. Any feedback/suggestion will be extremely helpful.

Thanks.

[support_vasp]

Hi,

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