Is this only in Siesta-3.0.beta or available in Siesta-2.0.2 as well?
2010/12/1 Natalia Martsinovich <[email protected]> > 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 >> > >
