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Label d-orbitals in PDOS Date: 2020/12/11 20:27 Name: Lovleen Kaur   <lovleenkaurkkr@gmail.com> While computing PDOS for Fe atom it gives the values as PDOS.atom.d1 PDOS.atom.d2 PDOS.atom.d3 PDOS.atom.d4 PDOS.atom.d5 can anyone tell that d1,d2, d3 and so on represent which d-orbital in terms of dxy, dyz, dzx, dx2-y2 and dz2.

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Re: Label d-orbitals in PDOS ( No.1 ) Date: 2020/12/12 02:24 Name: Naoya Yamaguchi Hi, Please take a look at http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1388 Regards, Naoya Yamaguchi Re: Label d-orbitals in PDOS ( No.2 ) Date: 2020/12/12 13:15 Name: Lovleen Kaur  <lovleenkaurkkr@gmail.com> Dear Naoya Yamaguchi Thank you for your reply. Regards, Lovleen Kaur Re: Label d-orbitals in PDOS ( No.3 ) Date: 2020/12/14 14:19 Name: Lovleen Kaur  <lovleenkaurkkr@gmail.com> If I am not wrong, I think p1 is used to represent px, p2 for py and p3 for pz. In case i am wrong please correct me. Regards, Lovleen kaur

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