Dear Kausala! - if in output file "***************" symbols, or convergence oscillates - set DM.MixingWeight 0.05 and PAO.EnergyShift to 65 meV as here http://www.nature.com/nnano/journal/v7/n9/extref/nnano.2012.127-s2.txt - set smaller PAO.EnergyShift 0.001 Ry, 0.005 Ry or 0.01 Ry, see https://www.mail-archive.com/[email protected]/msg02566.html
2013/12/13 Kausala Mylvaganam <[email protected]> > Dear SIESTA users, > > Recently I started using SIESTA program. I am trying to do a compression > test. Basically, as an exercise I am doing a uniaxial compression test on > gold – try to repeat the work published in Physical Review B 76, 024102 > (2007). I believe I am using the same conditions that are used in this > paper. I am having two problems. > > (i) The SCF is not converging > > (ii) When I changed the material, the SCF converges but > the .MDE file shows the pressure change is not uniform. It changes from +ve > to –ve and then back to +ve. In the paper I noticed that the Lattice length > vary with stress uniformly (Fig. 1 of the above paper). > > > > Herewith I have attached my .fdf file. Could you please let me know the > mistakes in this file? I appreciate your help. Thanks > > > > Best Regards > > Kausala > > > -- Best wishes, Maxim Arsent'ev, D.Sc.(Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
