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Exciton wavefunction on reciprocal lattice
Posted: Fri Apr 24, 2020 4:02 pm
by 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
Re: Exciton wavefunction on reciprocal lattice
Posted: Fri Apr 24, 2020 4:45 pm
by 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
Re: Exciton wavefunction on reciprocal lattice
Posted: Fri Apr 24, 2020 7:16 pm
by sitangshu
Dear Danielle
Thank you for your reply. I will try this...
Regards
Sitangshu
Re: Exciton wavefunction on reciprocal lattice
Posted: Fri Feb 19, 2021 6:58 pm
by 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
Re: Exciton wavefunction on reciprocal lattice
Posted: Fri Feb 19, 2021 7:11 pm
by Daniele Varsano
Dear Pushpendra,
the weights can be obtained by using the command line:
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