I have a number of questions about the analysis of excitons with ypp:
1) When I calculate the excitonic weights using the input file obtained with ypp -e a command, the output file obtained as seen in the attachment is different from what is mentioned in the tutorial on the site. Is this normal or is there a mistake in the calculations? The slepc solver in Yambo-5.0.3 was used for calculations.
2) In my calculation, the first absorption peak corresponding to the first bright exciton consists of the following two excitons:
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E [ev] Strength Index
2.02250910 0.946212888 17.0000000
2.04752350 1.00000000 18.0000000
3) Is it correct to calculate the average of the amplitudes of these two excitons to calculate the amplitude of this peak?
4) Considering that the material under investigation is a 2D monolayer, is it enough to use the cartesian coordinates of the atom in o-BSE60.exc_qpt1_E_sorted file for "Hole" parameter in input file?
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Atom 1 with Z 28 [cc]: 0.210328158E-1 0.359024890E-1 5.66934252
Atom 1 with Z 17 [cc]: 0.212262236E-1 3.82510161 3.17067671
Atom 2 with Z 17 [cc]: 3.30249858 1.93065667 8.16750908
Best Regards,
Mitra