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
