Thank you for your answer. 1-The electrodes are connected to the scattering region. However, the scattering region has a vertical gap in which you can see a molecule. I want to simulate the cross-plane electrical current across the gap both in the absence and presence of the molecule.
2-Thank you for your point. I will check this tag. Best regards, On Mon, Jun 15, 2020 at 12:31 AM El-abed Haidar <[email protected]> wrote: > 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 <[email protected]> > *Sent: *Sunday, 14 June 2020 6:02 AM > *To: *siesta-l <[email protected]> > *Subject: *[SIESTA-L] Transiesta DM does not converge > > > > Dear all, > > > > I am doing a TranSIESTA calculation for the following system. > > > > > > 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, > > > > > > > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
