Non-zero value for Bz and psiList[1]

asked by Saki IMADA (2024/06/04 02:17)

Hello, I have two questions.

I edit the input files for NiO in the crystal field approximation to fit my materials. I acquire spectra under a non-magnetic field.

Question 1: I think the reason for setting Bz as a non-zero small value is sorting the initial Hamiltonian from the lowest to the highest Sz values. Do I understand it correctly?

Question 2: When I use “psiList” in the spectra calculation lines, I get the same number of spectra (for Npsi=3, I get 3 spectra). When I use “psiList[1]”, I get only one spectrum for the state with the lowest Sz value irrespective of Npsi values in case I set Bz as a non-zero small value. Do you recommend to use psiList, not psiList[1]? (I'd like to understand the reason for “psiList” in XAS/FY and “psiList[1]” in RIXS spectra calculation lines (CreateYield/Resonant lines).)

Best regards,

Saki