how to interpret GW calculation result?
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how to interpret GW calculation result?
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!
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.
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Re: how to interpret GW calculation result?
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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