GW bandstrcutre and GW corrected band gaps

[claudio]

Dear Zhou

1) try to add -V gen to yambo when you generate the input
a new option wiil appear

ElecTemp= 0.000000 eV # Electronic Temperature

the electronic temperature. Because you are treating a semimetal try to set a finite electric temperature,
as the smearing the DFT calculations.

2) If you can try to increase the number of k-points, and see if the result change

3) how do you get the bands close to k? did you interpolate them? it can be an interpolation error?

4) perform a calculation in COHSEX approximation, -g n -p c, to check if the problem is due to the plasmon-pole.

best regards
claudio

[ljzhou86]

Yes, I plot the bandstructure by interpolating them. Is not a good way to get the bandstucture?

[Daniele Varsano]

Dear ljzhou86,
yes it is a good way, unfortunately there was a bug in the interpolation that we solved recently: have a look at this post You can update your source and look if it solve your problem.

Best,

Daniele

[ljzhou86]

Yes, this problem has been resolved after updating my source according this post viewtopic.php?f=9&t=497.