Dear Ruslan, As your slabs are not symmetric, I think you should be using *SlabDipoleCorrection true
I hope this helps. Regards, Natalia * On Tue, Nov 30, 2010 at 4:49 AM, Руслан Жачук <[email protected]> wrote: > Dear Siesta users, > > I have problems with understanding of results of LDOS calculations. > I relaxed 2 silicon slabs, each one 16 layers thick. One side > of each slab is saturated by hydrogen atoms (H). First slab is > covered by bismuth (Bi), second by arsenic (As). > > Now I calculate LDOS(E) and integrate its value inside of sphere of R=1 > Bohr > around hydrogen atoms for each slab and plot it. > > Since the LDOS has real physical meaning (it can be measured in > Scanning Tunneling Spectroscopy for example), the LDOS on H-atoms for each > slab should be the same. > > But they are so much different, look at the figure attached. I also > attached input files > for Bi- and As- covered slabs. The calculation seems to be converged at > selected > simulation parameters. > > Can somebody point out my mistake? > > Sincerely, > Ruslan >
