Re: [SIESTA-L] SCF convergence problem in Transiesta 4.1-b3

Hi Esmaeil, I can see that you have atomic positions that are below the origin (0.0 0.0 0.0) try to shift your entire sistem, in a way that all positions in Z direction get positive values. Then start a new calculation from scratch, this might help. 2017-08-31 5:25 GMT-03:00 Esmaeil Farajpour

Re: [SIESTA-L] SCF convergence problem in Transiesta 4.1-b3

Dear Esmaeil, You have a very large vacuum gap behind your electrode, this may cause problems in the SCF convergence. Then a couple of comments: 1) There is practically no point in having k-points along the transport direction for the scattering calculation. So set the last diagonal k-point to

RE: [SIESTA-L] SCF convergence problem in Transiesta 4.1-b3

Try using larger electrodes -Original Message- From: "Esmaeil Farajpour Bonab" Sent: ‎9/‎1/‎2017 1:30 AM To: "siesta-l@uam.es" Subject: [SIESTA-L] SCF convergence problem in Transiesta 4.1-b3 Dear Transiesta users, I am studying the transport