Exciton wavefunction on reciprocal lattice

[sitangshu]

Dear Yambo team,

I did some computations on excitons wavefunctions, and can see them in real space lattice. But I would like to see the wavefunction on the reciprocal lattice. Can you share this method?

Regards,
Sitangshu

[Daniele Varsano]

Dear Sitangshu,
you have the weight associated with each k point (integrated over bands) at the beginning of the o-weight file. You can use that info to plot the wfs in the BZ. In order to have a decent resolution, you need to set in input a very low (or even zero) threshold for the weight to be print (I do not remember if the threshold variable appears by default or you need to activate with -V all).
Probably there is also a tool in yambo-py to do the job, but I've not experience on that.

Best,
Daniele

[sitangshu]

Dear Danielle

Thank you for your reply. I will try this...

Regards
Sitangshu

[pyadav]

Dear Daniel,

I calculated the exciton in real space and want to plot it in the BZ. In this thread, you mentioned the 'o-weight file', which I could not get from my calculation. I used

ypp -e w

command to generate the input. It will be very helpful if you can help me with this OR you may please share any post/link where the step-wise exciton wfs calculation in BZ is discussed.

Thanks,
Pushpendra

[Daniele Varsano]

Dear Pushpendra,

the weights can be obtained by using the command line:

Code: Select all

ypp -e a 

provided that you have written the eigenstate when diagonalising the BSE, i.e. the flag WRbsWF was uncommented.

you can have a look to this tutorial:

http://www.yambo-code.org/wiki/index.ph ... e_excitons

Best,
Daniele