Dear SIESTA users.
I am trying to run a calculation with a SmNiO3 structure. I am using the
pseudo potentials from the Pseudo Dojo database. The Sm pseudo potential
treats the f-electrons as frozen. Initially, when I try to run with the
basis generated by SIESTA, the calculation fails because it t
Dear Siesta users and developers.
I am running calculations of the same structure with different spin
orientations. Since I am performing spin-orbit calculations with DFT+U,
they can take a decent amount of time to converge. Hence, I was trying to
use the .DM file of one of the calculations to sta
fdf.read_density_matrix()
> DMrot = DM.spin_rotate([45, 30, 15])
> DMrot.write("siesta.DM")
>
> this will rotate the spin by 45 around x, 30 around y and 15 around z.
> Any feedback on this would be very much appreciated!
>
> So let me know how it works!
>
> Den tir. 3
