Dear Andres Tellez, my DMtune tool was written having similar tasks in mind; please feel free to download it from [ https://urldefense.com/v3/__https://www.home.uni-osnabrueck.de/apostnik/download.html__;!!D9dNQwwGXtA!UOZi7W_dTZOE_UPIXqgD4MdGacy1Fx8Kvs3HymrL_qKWalh8UtdNSwuKc4JOVzfzoPLVLIAZ5uHSbQoT-gAurVYvIzKoJQhPng$ | https://urldefense.com/v3/__https://www.home.uni-osnabrueck.de/apostnik/download.html__;!!D9dNQwwGXtA!UOZi7W_dTZOE_UPIXqgD4MdGacy1Fx8Kvs3HymrL_qKWalh8UtdNSwuKc4JOVzfzoPLVLIAZ5uHSbQoT-gAurVYvIzKoJQhPng$ ] and test whether it still works and applies to your case. There is no special documentation, but minimal explanations are included at the beginning of the source file dmtune.f. In case of problems it should not be difficult to modify, or pass me a word (with an example), I'll try to update.
Best regards Andrei Postnikov ----- Le 31 Jan 23, à 18:14, Andres Tellez Mora <at00...@mix.wvu.edu> a écrit : > 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!UOZi7W_dTZOE_UPIXqgD4MdGacy1Fx8Kvs3HymrL_qKWalh8UtdNSwuKc4JOVzfzoPLVLIAZ5uHSbQoT-gAurVYvIzK9M_8LNA$ > )
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
