Dear: one of slide in the website http://departments.icmab.es/leem/siesta/zcam14/Talks/Bases.pdf (as picture shows) They said that rc (first-zeta) and rm (second-zeta) can be calculated from PAO.EnergyShift and PAO.SplitNorm values. how? Thank you for any advising.
-- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩二 MOBILE：0930287221(中華) GMAIL：[email protected] <[email protected]> 2014-11-04 17:59 GMT+08:00 joyce79928cc . <[email protected]>: > Dear: > > I am trying to understand the sentences in one of Prof. Mads Brandbyge > article. > 'We have used a single-ζ plus polarization basis set of 9 orbitals > corresponding to the 5d and 6(s, p) states of the free atom. > In one calculation, we used double-ζ representation of the 6s state as a > check and found no significant change in the results.' > > I just know that this sentence is about how valence electron interact with > other electrons. > I don't know what this actually mean and how do I set basis according to > this sentences. Can anyone give me some advises? > > Besides, I am trying to understand the basis used in Siesta. below is the > basis set by Siesta itself. > > PAO.BasisType split > > %block ChemicalSpeciesLabel > 1 79 Au # Species index, atomic number, species > label > %endblock ChemicalSpeciesLabel > > %block PAO.Basis # Define Basis set > Au 2 # Species label, number of > l-shells > n=6 0 1 P 1 # n, l, Nzeta, Polarization, NzetaPol > 6.083 > 1.000 > n=5 2 1 # n, l, Nzeta > 4.287 > 1.000 > %endblock PAO.Basis > > I don't know what l-shells, Nzeta, NzetaPol mean. Can anyone give me > some advises? > > sorry I am not major in physics so I am really not familiar with these... > any suggestion is welcome. > Thank you. > -- > Best Regards > > 邱芳瑜 Chiu Fang Yu > 國立成功大學 材料科學與工程學系碩二 > MOBILE：0930287221(中華) > GMAIL：[email protected] <[email protected]> > > >
