how to interpret GW calculation result?

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linn54
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how to interpret GW calculation result?

#1 Post by linn54 » Mon Aug 10, 2009 11:43 pm

Hi,
I just started doing GW in VASP. And at the end of the OUTCAR file from a GW0 calculation, the following information is printed out:
"
QP shifts <psi_nk| G(iteration)W_0 |psi_nk>: iteration 1
V_xc(DFT)= epsilon - (<T + V_ion + V_H > + <T+V_H+V_ion>^1 + <V_x>^1)

spin component 1

k-point 1 : 0.0000 0.0000 0.0000
band No. DFT-energies QP-energies sigma(DFT) V_xc(DFT) V^pw_x(r,r') Z occupation

1 -15.0356 -16.2361 -20.0390 -18.0045 -29.7430 0.5901 1.0000
2 -14.6490 -15.8772 -20.3461 -18.2421 -29.9305 0.5837 1.0000
"

One block of data is printed out for each k-point.
Is the Quasiparticle gap obtained by using the QP-energies information printed here? And how about the QP shift?
Are there other information that would be useful to notice in the OUTCAR?

Thank you!
Last edited by linn54 on Mon Aug 10, 2009 11:43 pm, edited 1 time in total.

support_vasp
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Re: how to interpret GW calculation result?

#2 Post by support_vasp » Wed Sep 11, 2024 2:07 pm

Hi,

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