You could also try to increase the non-equilibrium contour points. Mahmoud
On Nov 18, 2013, at 11:22, "Sebasti?n Cauce do D?vila" <sebastian.caic...@correounivalle.edu.co<mailto:sebastian.caic...@correounivalle.edu.co>> wrote: Thank you very much for your suggestion. I will give it a try! Sebasti?n Caicedo D?vila Bionanoelectronics research group School of electrical and electronics engineering Universidad del Valle Cali - Colombia On 18/11/2013, at 11:50, ?????? ????????? <ars21031...@gmail.com<mailto:ars21031...@gmail.com>> 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. <sebastian.caic...@correounivalle.edu.co<mailto:sebastian.caic...@correounivalle.edu.co>> 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
