Dear: In Prof. Mads Brandbyge's article, they also said 'The range of interaction between orbitals is limited by the radii of the atomic orbitals to 5.8°A, corresponding to the 4th nearest neighbor in the bulk gold crystal or a range of three consecutive layers in the [111] direction.'
this means that we need to check the PAO.energyshift needs to set and get the second-zeta which corresponding to 5.8 A? any suggestion? 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]> 2014-11-05 11:37 GMT+08:00 joyce79928cc . <[email protected]>: > 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]> >> >> >> >
