Hello Seyed, 1. Is there a reason the electrodes and scattering regions are not connected? Is it relaxed in SIESTA? 2. Is there a reason you chose DM.OccupancyTolerance 0.1000000000E-11 that is very small to be honest. Also DM.Tolerance 1.d-5 also seems very small I would cut it down to 5.d-3. Also It seems a complicated system so go for a MaxSCFIterations 10000
Hope that helps! EL-abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 From: Seyed Mohammad Tabatabaei<mailto:[email protected]> Sent: Sunday, 14 June 2020 6:02 AM To: siesta-l<mailto:[email protected]> Subject: [SIESTA-L] Transiesta DM does not converge Dear all, I am doing a TranSIESTA calculation for the following system. [cid:[email protected]] However, I cannot converge the density matrix no matter how small my mixing weight is. I would be grateful if you help me with it. My output file is also attached. Best regards,
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