Dear Siesta users,

recently Andrei Postnikov wrote a small tutorial on Siesta

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

Reply via email to