Hello everybody .
I made a 5x5 Ti2C mxene supercell and ticked the symmetry option in the dmol3 module and optimize it. But it failed and gave the above error. Does anyone know what is the cause and how can I fix it?
Hello everybody .
I made a 5x5 Ti2C mxene supercell and ticked the symmetry option in the dmol3 module and optimize it. But it failed and gave the above error. Does anyone know what is the cause and how can I fix it?