Thank you, Nick.

I had used sisl previously and didn't know it could do that. I was able to
converge the other spin configurations without issues.

Best,
Andres.

On Wed, Feb 1, 2023 at 4:11 PM Nick Papior <nickpap...@gmail.com> wrote:

> Hi,
>
> You should be able to use sisl to rotate the spin-box matrices.
> sisl is a python tool aiding dft calculations and has a root in the siesta
> environment. 
> https://urldefense.com/v3/__https://github.com/zerothi/sisl__;!!D9dNQwwGXtA!SxJyOfo0c7E4r3CqXVdJ00u8p47cOpuD6_uLXukTlMd5FgcFugEdGNvPG4iDhYudDT06N4Vfyqf86NGymlI$
>  
> <https://urldefense.com/v3/__https://github.com/zerothi/sisl__;!!D9dNQwwGXtA!U063I_Qr34-kBiMp8zdrQCtf7Lnq_oz_i0SYauze1EBb0cUQ1Zu-GuxOPHvhrhN2eNz39Iez2wF77lrncQ$>
>
> For instance I would do something like this:
>
> import sisl as si
> fdf = si.get_sile("RUN.fdf")
> DM = fdf.read_density_matrix()
> DMrot = DM.spin_rotate([45, 30, 15])
> DMrot.write("siesta.DM")
>
> this will rotate the spin by 45 around x, 30 around y and 15 around z.
> Any feedback on this would be very much appreciated!
>
> So let me know how it works!
>
> Den tir. 31. jan. 2023 kl. 22.03 skrev Andres Tellez Mora <
> at00...@mix.wvu.edu>:
>
>> Dear Siesta users and developers.
>>
>> I am running calculations of the same structure with different spin
>> orientations. Since I am performing spin-orbit calculations with DFT+U,
>> they can take a decent amount of time to converge. Hence, I was trying to
>> use the .DM file of one of the calculations to start the others; however,
>> the DM.InitSpin block information is overridden and the calculation starts
>> using the same spin orientation from the converged .DM file. This even
>> happens when using a .DM file from a non-polarized calculation, which gives
>> a starting magnetization of 0.0. Is it possible to use the information of a
>> .DM file and start with a given spin orientation simultaneously? If this is
>> not possible, what else could I do to improve the convergence? I appreciate
>> any help you can provide.
>>
>> Best Regards,
>> Andres Tellez.
>>
>> --
>> SIESTA is supported by the Spanish Research Agency (AEI) and by the
>> European H2020 MaX Centre of Excellence 
>> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!SxJyOfo0c7E4r3CqXVdJ00u8p47cOpuD6_uLXukTlMd5FgcFugEdGNvPG4iDhYudDT06N4Vfyqf8YJI5B10$
>>  
>> <https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!U063I_Qr34-kBiMp8zdrQCtf7Lnq_oz_i0SYauze1EBb0cUQ1Zu-GuxOPHvhrhN2eNz39Iez2wFdPHAwqg$>
>> )
>>
>
>
> --
> Kind regards Nick
>
> --
> SIESTA is supported by the Spanish Research Agency (AEI) and by the
> European H2020 MaX Centre of Excellence 
> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!SxJyOfo0c7E4r3CqXVdJ00u8p47cOpuD6_uLXukTlMd5FgcFugEdGNvPG4iDhYudDT06N4Vfyqf8YJI5B10$
>  )
>
-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

Responder a