the imaginary part of Green function along chosen k-path
Posted: Mon Oct 15, 2018 3:31 am
Hi all,
I want to perform a full frequency GW calculation along a chosen k-path. I understand that GW band structure along chosen path can be interpolated by ypp -s b.
Now I want to obtain the imaginary part of Green function instead of band energy. Information about the imaginary part of Green function can be found in output from real-axis calculation. But now I can only obtain the green function with k point in previous pwscf run.
BZ kpoint grid generator (ypp -k k) can generate k-point not included in the previous grid while calculation containing many new k-points seem to be too expensive in this way.
Is it possible to perform this calculation more efficiently? Any suggestion？
Best,
Weiqing
I want to perform a full frequency GW calculation along a chosen k-path. I understand that GW band structure along chosen path can be interpolated by ypp -s b.
Now I want to obtain the imaginary part of Green function instead of band energy. Information about the imaginary part of Green function can be found in output from real-axis calculation. But now I can only obtain the green function with k point in previous pwscf run.
BZ kpoint grid generator (ypp -k k) can generate k-point not included in the previous grid while calculation containing many new k-points seem to be too expensive in this way.
Is it possible to perform this calculation more efficiently? Any suggestion？
Best,
Weiqing