Re: GW bandstrcutre and GW corrected band gaps
Posted: Mon Jun 10, 2013 10:42 am
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
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