How to plot excitons with QP database
Posted: Sat Mar 19, 2022 8:53 am
Dear all,
I want to use yambopy to plot the excitonic weight with QP correction. In my calculation, I use 64 k-points in GW calculation, while 421 k-points in BSE calculation. However, yambopy cannot interpolate the QP database automatically.
When I load QP database
and replace it in
the calculation aborted and reporting that
Is there any way to interpolated the QP database in order the match the exciton db?
Best,
Jason
I want to use yambopy to plot the excitonic weight with QP correction. In my calculation, I use 64 k-points in GW calculation, while 421 k-points in BSE calculation. However, yambopy cannot interpolate the QP database automatically.
When I load QP database
Code: Select all
yqp = YamboQPDB.from_db(filename='ndb.QP')
Code: Select all
exc_bands = yexc.get_exciton_bs(yqp,path,states,size=0.1)
Code: Select all
pad_energies = energies.eigenvalues_qp[self.lattice.kpoints_indexes]
IndexError: index 64 is out of bounds for axis 0 with size 64
Best,
Jason