I will recalculate everything again :) The polarization of my system is not total as shown.
[]'s, Camps On Sat, Aug 10, 2019 at 5:01 PM Nick Papior <[email protected]> wrote: > Well, you could read in the DM and overlap matrix in sisl and manually > calculate the spin-polarization. > > Otherwise you have to recalculate with this option XML.Write. > > But why don't just use: *spin moment: S , {S} = 2.00000 0.0 > 0.0 2.00000* > ? > > Den fre. 9. aug. 2019 kl. 22.01 skrev I. Camps <[email protected]>: > >> Thanks Nick. >> >> Unfortunately, the only xml output that I have is related to the ion >> files :(. >> >> Should I have to re-calculate? >> >> []'s, >> >> Camps >> >> >> On Thu, Aug 8, 2019 at 5:00 PM Nick Papior <[email protected]> wrote: >> >>> If you also store the xml output you can get the spin polarization >>> information there, key=siesta:stot and key=siesta:svec (only for >>> non-colinear). >>> >>> Den tir. 6. aug. 2019 kl. 22.00 skrev I. Camps <[email protected]>: >>> >>>> Dear SIESTers, >>>> >>>> In previous versions of SIESTA (aka 3.1), when running a spin polarized >>>> calculation, I got in the output the following information: >>>> >>>> *siesta: Total spin polarization (Qup-Qdown) = 0.435246 * >>>> >>>> Now, running in SIESTA v4.1-b4, I just got: >>>> >>>> *spin moment: S , {S} = 2.00000 0.0 0.0 2.00000* >>>> >>>> Is there any other file from were I can got the spin polarization >>>> information? >>>> >>>> Regards, >>>> >>>> Camps >>>> >>> >>> >>> -- >>> Kind regards Nick >>> >> > > -- > Kind regards Nick >
