GbndRnge, QPkrange and QPerange

[ivasan]

Hello all,

I am new using Yambo and I am trying to understand the meaning and use of the variables GbndRnge, QPkrange and QPerange in the input file.

On the one hand, it seems that QPkrange and QPerange are used to choose the number of bands to be corrected (within a GW calculation) by selecting bands indexes (QPkrange) or energy range (QPerange) (is this right?).

Then, what is the meaning of GbndRnge? Can the band range be different in GbndRnge and in QPkrange? In this case, which range should contain the other?

Thanks in advance for your time,

Iván

[Daniele Varsano]

Dear Ivan,

I am new using Yambo

Welcome on board.

On the one hand, it seems that QPkrange and QPerange are used to choose the number of bands to be corrected (within a GW calculation) by selecting bands indexes (QPkrange) or energy range (QPerange) (is this right?).

Yes, that's right.

what is the meaning of GbndRnge?

This is the number of bands you want to include in the sum over state (the n1 index in the documentation, and this is a number you should bring to convergence.

Hope it helps,

Cheers,

Daniele

[ivasan]

Dear Daniele,

Thanks for your fast answer!

I will work on it

Cheers,

Iván