Dear Maxim, I'd like to ask you something about your simulation. It turns out that when I do a geometry optimisation, I don't get convergence for the values of energy in the self consistent cycle. When you performed your simulation, did the values of energy converged for every MD step, or did they eventually converged for the last MD steps?
Thank you very much for your help! Sebastian Caicedo Davila Bionanoelectronics Research Group School of electrical and electronics engineering Universidad del Valle Cali - Colombia. On Nov 18, 2013, at 11:50 AM, Максим Арсентьев <[email protected]> wrote: > I also try some siesta only six months, but for a more heterogeneous > structure I noticed that the reduction DM.MixingWeight reduces oscillations > in convergence, so try to play with it (decrease DM.MixingWeight). See > http://www.nature.com/nnano/journal/v7/n9/extref/nnano.2012.127-s2.txt > Maybe someone will tell something else. > > > 2013/11/18 Sebastian Caicedo D. <[email protected]> > Dear Siesta/Transiesta users, > > I've been using the software for a couple months and made some calculations > of InAs and InP unit cell quite successfully. Now I intend to work on > transiesta calculations of a heterostructure of both these materials (InAs > bulk with InP barriers). As a first approach I want to simulate a couple of > InAs unit cells and the barriers shall be unit cells of InP, just to get a > qualitative idea. The electrodes .TSHS files were obtained from the previous > calculations of the InAs unit cell. I wanted first to run a siesta > calculation of the whole heterostructure, so I can take a look at the > eigenvalues and define a correct value for the parameter > TS.ComplexContour.Emin, as suggested in the manual. > > The structure has 120 atoms and I'm using LDA Pseudopotentials, obtained from > the siesta webpage. (In Pseudo includes semicore electrons, so we have enough > electrons to build a zinc-blende structure). The issue is that after 1000 SCF > steps, the energy doesn't converge at all. I'm doing a Gamma-point > calculation, but even when I make the k-grid 1x1x15 it doesn't work either. > > I used the same MeshCutoff as for the individual materials unit cell an 200Ry > and I increased the Energy Shift, so the calculation would be a bit faster > though less precise. > > I attach the Input (INPUT.fdf, STRUCTURE.fdf) and output files. > > I would really appreciate any suggestions. > > sincerely > > Sebastian Caicedo Davila > Bionanoelectronics Group > School of Electrical and Electronics Engineering > Universidad del Valle > Cali-Colombia > > > > -- > Best wishes, > Dr. Maxim Arsent'ev > Laboratory of inorganic synthesis > Institute of Silicate Chemistry of RAS
