yambo_kerr
Posted: Wed Apr 06, 2022 10:17 pm
Dear Yambo community forum
So far, I have calculated the diagonal components of the polarizability matrix for a 2D magnetic semiconductor using BSE calculation, and now I want to calculate the xy component. According to the forum posts, I found out that off-diagonal components should be calculated with yambo_kerr, but nevertheless, I did not find tutorial about this on the Yambo site. I would be very grateful if you could tell me that the following procedure for doing this calculation is correct:
1- Creating an input file with the command: yambo_kerr -o b -k sex -r -y h -V all -F kerr.in -J bse
(bse is the name of the folder in which the databases from the screening calculation are located)
2- Activating Evalkerr flag
3- Setting parameter BLongDir to form:
BLongDir
1.000000 | 0.000000 | 0.000000 |
4- Running yambo_kerr with the command: yambo_kerr -F kerr.in -J bse
I have some other questions in this regard,also:
1) Given that my material is a 2D magnetic semiconductor, is it better to set the Gauge parameter in input "length" or "velocity"?
2) To calculate the diagonal components, I have performed convergence tests related to the BSENGBlk, BSENGexx,BSEBands and k-point parameters completely. Can the same convergent values be used to calculate off-diagonal elements and kerr rotation, or is there a need for re-convergence?
3) According to the parameter BLongDir: 1 | 0 | 0 |, the electric field is in the x direction, so is it correct to say that the incident light is in the z direction?
Thanks and Regards,
Mitra Helmi
So far, I have calculated the diagonal components of the polarizability matrix for a 2D magnetic semiconductor using BSE calculation, and now I want to calculate the xy component. According to the forum posts, I found out that off-diagonal components should be calculated with yambo_kerr, but nevertheless, I did not find tutorial about this on the Yambo site. I would be very grateful if you could tell me that the following procedure for doing this calculation is correct:
1- Creating an input file with the command: yambo_kerr -o b -k sex -r -y h -V all -F kerr.in -J bse
(bse is the name of the folder in which the databases from the screening calculation are located)
2- Activating Evalkerr flag
3- Setting parameter BLongDir to form:
BLongDir
1.000000 | 0.000000 | 0.000000 |
4- Running yambo_kerr with the command: yambo_kerr -F kerr.in -J bse
I have some other questions in this regard,also:
1) Given that my material is a 2D magnetic semiconductor, is it better to set the Gauge parameter in input "length" or "velocity"?
2) To calculate the diagonal components, I have performed convergence tests related to the BSENGBlk, BSENGexx,BSEBands and k-point parameters completely. Can the same convergent values be used to calculate off-diagonal elements and kerr rotation, or is there a need for re-convergence?
3) According to the parameter BLongDir: 1 | 0 | 0 |, the electric field is in the x direction, so is it correct to say that the incident light is in the z direction?
Thanks and Regards,
Mitra Helmi