I'm using Elk 4.3.6 to calculate the charge-density map on a crystallographic plane, but with spinpol=.true., the generated RHO2D.OUT file contains only one charge-density profile (which I think is the total rho), unlike in DOS and Ferni surface calculations which Elk output both spin-up and spin-down results. This troubled me a lot since I found no answers in the manual and on this forum, and I really need spin-polarized rho profiles for my ongoing work. Please tell me how to write a proper elk.in file to get spin density results, or maybe I need to hack the code to do so? Thanks in advance.
Best regards,
Li Hongfang
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
use tasks 72 or 73 to plot the magnetization density. Elk does not know about up/down electron densities, it works on the electron density and the magnetization density instead. I'm not sure about the convention in elk, but I guess that in the collinear case, m(r) = n_up(r) - n_down(r), and n(r) = n_up(r) + n_down(r), so you can do the maths yourself.
Cheers,
Markus
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Thank you for the quick reply, I didn't come up with this method:) but you mentioned m(r) = n_up(r) - n_down(r), is this how it works in Elk? I thought the magnetization would be n(r) times of the Bohr magneton in a collinear ferromagnetic spin configuration. I'll do some test calculation, Thanks again.
Best regards,
Li Hongfang
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
My carelessness, the Bohr magneton is equal to 1 in Elk, so the magnetization density is the differential rho. Now I know how to calculate the spin density:)
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hi Elk users,
I'm using Elk 4.3.6 to calculate the charge-density map on a crystallographic plane, but with spinpol=.true., the generated RHO2D.OUT file contains only one charge-density profile (which I think is the total rho), unlike in DOS and Ferni surface calculations which Elk output both spin-up and spin-down results. This troubled me a lot since I found no answers in the manual and on this forum, and I really need spin-polarized rho profiles for my ongoing work. Please tell me how to write a proper elk.in file to get spin density results, or maybe I need to hack the code to do so? Thanks in advance.
Best regards,
Li Hongfang
Hello Li,
use tasks 72 or 73 to plot the magnetization density. Elk does not know about up/down electron densities, it works on the electron density and the magnetization density instead. I'm not sure about the convention in elk, but I guess that in the collinear case, m(r) = n_up(r) - n_down(r), and n(r) = n_up(r) + n_down(r), so you can do the maths yourself.
Cheers,
Markus
Dear Markus,
Thank you for the quick reply, I didn't come up with this method:) but you mentioned m(r) = n_up(r) - n_down(r), is this how it works in Elk? I thought the magnetization would be n(r) times of the Bohr magneton in a collinear ferromagnetic spin configuration. I'll do some test calculation, Thanks again.
Best regards,
Li Hongfang
My carelessness, the Bohr magneton is equal to 1 in Elk, so the magnetization density is the differential rho. Now I know how to calculate the spin density:)