how to interpret GW calculation result?
Posted: 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!
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!