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Questions about Definitioin.of.Atomic.Species Date: 2022/07/08 12:15 Name: Junyoung Hello, Currently I'm studying how the Bi2Se3 calculation works from the example in the work folder. I could not find the meaning of "projBi" from the Definition.of.Atomic.Species in the dat file. Species.Number 4 <Definition.of.Atomic.Species Bi Bi8.0-s3p3d2 Bi_PBE19 Se Se8.0-s3p3d2 Se_PBE19 projBi Bi8.0-s1p1d1 Bi_PBE19 projSe Se8.0-s1p1d1 Se_PBE19 Definition.of.Atomic.Species> Here's what I'm looking at right now. I understand, the Bi is from the PAO in the DFT_DATA19 folder, however what does the "proj" do? Also, I understood that the "s3p3d2" from the "Bi Bi8.0-s3p3d2 Bi_PBE19" means the calculation would use the 3s, 3p and 2d orbital for the Bi site, is that correct? I wonder why the number of shell is not consistent with the actual shell which I suppose would be 6s, 6p and 7d. Sincerely Junyoung

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Re: Questions about Definitioin.of.Atomic.Species ( No.1 ) Date: 2022/07/22 03:51 Name: Naoya Yamaguchi Hi, >I understand, the Bi is from the PAO in the DFT_DATA19 folder, however what does the "proj" do? You can find it from the part of **Definition.of.Atomic.Species** in http://www.openmx-square.org/openmx_man3.9/node21.html As the manual says, the following is also acceptable. <Definition.of.Atomic.Species H1 H5.0-s1p1 H_CA19 H2 H5.0-s2p2d1 H_CA19 C1 C5.0-s2p2 C_CA19 C2 C5.0-s2p2d2 C_CA19 Definition.of.Atomic.Species> For example, H1 and H2 are given different basis sets. In the first column, you can give any name to specify the atomic species. The name is used in the specification of atomic coordinates by 'Atoms.SpeciesAndCoordinates'. >Also, I understood that the "s3p3d2" from the "Bi Bi8.0-s3p3d2 Bi_PBE19" >means the calculation would use the 3s, 3p and 2d orbital for the Bi site, is that correct? No, there are three s, three p and two d-character basis sets, and one of s-basis sets (one orbital) corresponds to the 6s one; one of p-basis sets (three orbitals) corresponds to the 6p one; one of d-basis sets (five orbitals) corresponds to the 5d orbitals. Regards, Naoya Yamaguchi Re: Questions about Definitioin.of.Atomic.Species ( No.2 ) Date: 2022/07/22 14:53 Name: Junyoung Thank you very much for the kind reply. Best, Junyoung

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