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8 votes
Accepted

Can GW-BSE quasiparticle calculations only be run on norm-conserving pseudopotentials (NCPPs)? If so, why not?

The GPAW code can do GW/BSE and it uses purely PAW potentials. So it's absolutely possible to do GW/BSE with PAW sets. The involvement for the implementation, however, is another topic. From Kevin J. ...
Anubhab Haldar's user avatar
7 votes

How to evaluate the exciton velocity?

Not a direct answer to your proposed approximation to the exciton group velocity as $\mathbf{Q}\to0$, but just wanted to point out that the latest version of Yambo supports the calculation of exciton ...
ProfM's user avatar
  • 11.1k
4 votes
Accepted

Is the HOMO energy obtained from GW calculation always a value relative to the vacuum energy (-Ip)?

In the meantime, Daniele Varsano answered me on the Yambo forum. I quote him below: In Yambo, the zero of the energy is set at the valence band maximum (VBM). The GW will give you the correction to ...
4 votes
Accepted

Why my values of dielectric function don't match litterature (For Yambo with Quantum ESPRESSO)?

The plot in the reference paper is in the Arbitrary unit. So, the absolute value doesn't matter. The value can be 1 in the paper and 1000 in your calculation - it is not a problem. I think the only ...
Abdul Muhaymin -Free Palestine's user avatar
3 votes

How to plot the dielectric function calculated with Yambo?

After I repeated the calculation so many times I figured out that the problem arise if you use k-points {automatic}. When k-points {gamma} is used the problem is fixed and just 1 ...
Camilla's user avatar
  • 2,169

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