On 08/04/2011 02:17 AM, [email protected] wrote:
2. You can eventually extract total energies, make a plot and look at it, but attention! It is IMPOSSIBLE to decide whether the energy is "converged" or not without specifying the relevant order of magnitude of DIFFERENCES you are interested in to study, like e.g. the effect of atom displacement, changing magnetic configuration, imposing pressure, etc.
For total energies, this can be controlled by DM.Require.Energy.Convergence and DM.Require.Energy.Convergence. But in fact, in default case, the siesta don't use this convergence criteria.
Regards -- Hongyi Zhao <[email protected]> Institute of Semiconductors, Chinese Academy of Sciences GnuPG DSA: 0xD108493
