Hi Yoshi, On 06/24/2010 04:57 PM, [email protected] wrote: > Hi all, > > The option OccupationFunction MP > can affect the scf cicle of transiesta?
No, it wouldn't. I have a convergence problem which > value does not decrease below of the 0.0014 value. In the scf cicle of > siesta, the convergence was reached, but the same not occurs for > transiesta scf cicle(0.0014). There is any way(change of DM option values) > to achieve the convergence in transiesta? I'm running a parallel > calculation, this can affect the convergence in transiesta scf? > If you want to send your input files (scattering and electrodes), maybe we could help you. Best regards, Frederico.
