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Units of BANDS_kpts?
Posted: Tue Apr 12, 2022 10:14 am
by hammouri
Hello,
What is the unit of BANDS_kpts? Is it 2pi/a?
Thank you in advance!
Re: Units of BANDS_kpts?
Posted: Wed Apr 13, 2022 5:27 am
by Daniele Varsano
Dear Hammouri,
yes, that's correct.
Best,
Daniele
Re: Units of BANDS_kpts?
Posted: Wed Apr 13, 2022 6:10 am
by hammouri
Thank you, Daniele!
Re: Units of BANDS_kpts?
Posted: Mon Apr 18, 2022 7:11 am
by YChen
Can you tell me how the dimension of quasiparticle energy matches the dimension of k point in ndb.QP file? For examples, dimension of quasiparticle energy(363,2), dimension of quasiparticle energy(33,3). Why the dimension of quasiparticle energy has two values? Besides, what's the unit of k point, Fractional coordinates or 2pi/a cartesian coordinates?
Re: Units of BANDS_kpts?
Posted: Tue Apr 19, 2022 1:54 pm
by Daniele Varsano
Dear Ying Chen,
the dimensions are (nqp_states,2), where nqp_states is nk*nb, the total number of corrections you set in input.
The second dimension indicates the real and imaginary parts.
The units present in the database should iku (internal k points units), the relation with cartesian coordinates is explained here:
viewtopic.php?t=739
you can convert the units from iku to cc to rlu by using ypp:
ypp -k k
where you indicate the input and output units and the list of k-points.
Best,
Daniele