| Re: DFT+SOC --- bandgnu13 generates only BANDDAT1 file. ( No.1 )|
- Date: 2019/08/20 00:24
- Name: Mitsuaki Kawamura <email@example.com>
- Dear Maedeh
It is natural.
The Kohn-Sham eigenvalue does not have a spin index for noncolinear (SOI) case.
You can see it from the spinor Kohn-Sham equation.
| Re: DFT+SOC --- bandgnu13 generates only BANDDAT1 file. ( No.2 )|
- Date: 2019/08/20 18:50
- Name: Maedeh
- Dear Mitsuaki Kawamura,
Thank you so much for your reply.
How is it natural?
Do you mean that the correct result should have only 1 "BANDDAT" file?
let me explain a little more:
I have two different installed openmx (different Settings of CC, FC, and LIB) on two different servers. The same dat file gives me 2 "BANDDAT" files on one server and 1 "BANDDAT" file on another.
I want to say if it was related to "spin index", then the output files in both systems should be the same.
or I have misunderstood something here.
| Re: DFT+SOC --- bandgnu13 generates only BANDDAT1 file. ( No.3 )|
- Date: 2019/09/19 10:54
- Name: Jhon W. Gonzalez
- Dear Maedeh,
Your original message says: "The problem exists for all SOC calculations".
When the spin-orbital coupling is included, the quantum numbers Lz and Sz are no longer conserved quantities.
Therefore it makes no sense to talk about spin up/down.
| Re: DFT+SOC --- bandgnu13 generates only BANDDAT1 file. ( No.4 )|
- Date: 2019/09/20 23:42
- Name: Maedeh
- Dear Jhon
Yes, you are right. I found out what was the problem.
Thank you so much for your kind reply and help.