I forgot to tell you - besides DM.MixingWeight 0.05 I also set PAO.EnergyShift to 65 meV as here http://www.nature.com/nnano/journal/v7/n9/extref/nnano.2012.127-s2.txt .
Best wishes, Dr. Maxim Arsent'ev Laboratory of inorganic synthesis Institute of Silicate Chemistry of RAS 2013/11/18 Mahmoud Hammouri <m...@nmsu.edu> > You could also try to increase the non-equilibrium contour points. > > Mahmoud > > > On Nov 18, 2013, at 11:22, "Sebastián Cauce do Dávila" < > sebastian.caic...@correounivalle.edu.co> wrote: > > Thank you very much for your suggestion. I will give it a try! > > Sebastián Caicedo Dávila > Bionanoelectronics research group > School of electrical and electronics engineering > Universidad del Valle > Cali - Colombia > > > On 18/11/2013, at 11:50, Максим Арсентьев <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> > >> 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 > > -- Best wishes, Dr. Maxim Arsent'ev Laboratory of inorganic synthesis Institute of Silicate Chemistry of RAS
