Hi, For this simple kind of constraint, you should not need to write your own constr.f file. You can use the constraint-specification options described in the manual. Best regards,
Alberto ----- El 20 de Mayo de 2021, a las 10:40, Pablo Álvarez Rodríguez pablo96carnic...@gmail.com escribió: | Dear SIESTA users. | I am currently struggling to make constraints to certain atom blocks in SIESTA. | For so, I use constr.f modified by nullifying the atomic forces by including | the code line : | | fa(1:3,1:i)=0 | | where i is the number of atoms I want to constrain. Afterwards I compile the new | siesta file with the modified constr.f in order to use it, but it seems it | doesn't work properly, as atoms still suffer movements even after constraining | them with constr.f. | I don't really understand how constr.f works as I may forget something. | Do I need to include anything more in order to make a working constraint, like | for example, rewrite the coordinates with xa? | | -- | | Yours Sincerely | | Pablo Álvarez Rodríguez. | . | | | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
