Hello everyone,

I would like to perform a broken-symmetry calculation for a periodic system in DMol3. According to the Users Guide, it is not possible to specify the symmetry "by hand", as it is for non-periodic systems (using a command like Symmetry  C2v  fix in the input-file). However, I wonder if there might be a work-around that causes the initialization of DMol3 to detect a lower symmetry than the full symmetry by making some equivalent atoms seemingly non-equivalent. For example, I tried it with the "Formal Spin" specification by assigning spins of +1 and -1 to symmetry-equivalent metal atoms, thus leading to a lower symmetry of the system. However, the "Formal Spin" setting is apparently ignored during the symmetry search performed in the beginning of a DMol3 run, and thus the system is assumed to have the full symmetry.

Complete neglect of symmetry leads not only to long calculations, but also to rather unreasonable distortions of the system. It is thus not a viable option for my problem.

I would be happy about any suggestions.

Best

Michael Fischer