Re: [Wien] Large forces appeared when calculating total energy after structure optimization

2021-02-07 Thread Laurence Marks
Adding Hubbard U will in general change everything, from lattice parameters to internal parameters. It is impossible for us to guess how much without specific details about your case. In general you should ALWAYS refine lattice/internal with the same or very similar parameters/model. The exception

Re: [Wien] Large forces appeared when calculating total energy after structure optimization

2021-02-07 Thread shamik chakrabarti
Dear Prof. Blaha & Gavin, Sorry to bother you again. I think I have done a foolish job by starting with the command .-i 160 as it will converge just at the first or the second cycle without minimizing the forces. I have taken into account spin polarization during