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
Au_md_compression.fdf
Description: Au_md_compression.fdf
