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/)
