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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
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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
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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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