====== Non-zero value for Bz and psiList[1] ======
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asked by [[mailto:saki_imada@kit.ac.jp|Saki IMADA]] (2024/06/04 02:17)
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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 (Create****Yield/Resonant lines).) 

Best regards,

Saki
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