Dear Siesta users, recently Andrei Postnikov wrote a small tutorial on Siesta http://www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdf
He wrote: "one cannot a priori expect equally good performance of basis over a large range of bond lengths and, say, pressures: as the pressure is varying, the “completeness” or “variational freedom” of basis in the region of chemically relevant, under a given pressure, bond lengths do vary; consequently the calculated pressure/energy curve may slightly differ from that obtained in a “benchmark” FLAPW calculation." A good test would be to compare bulk VASP and Siesta calculations and deside if calculation in Siesta is accurate enough at some particular pressure. Unfortunately we don't have VASP here. My question is (+/- 10%) of the equlibrium lattice constants of Si and Ge are Ok for Siesta? Will be Siesta accurate enough to calculate surface energy with an error of about 1 meV/A2 ? Kind regards Ruslan Zhachuk
