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What does d1~d5 mean in PDOS file?
Date: 2015/03/03 20:55
Name: Seungjin

Using Dosmain file after calculation, I get some PDOS files,

XX.s1
XX.p1 XX.p2 XX.p3
XX.d1 XX.d2 XX.d3 XX.d4 XX.d5

Then what does d1~d5 stands for?
I found in manual that s1 = s , p1=px, p2=py, p3=pz orbitals each.
what's for dxy, dyz, dzx, dz^2, dx^2-dy^2 ?
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Re: What does d1~d5 mean in PDOS file? ( No.1 )
Date: 2015/03/04 10:00
Name: T. Ozaki

Hi,

Please take a look:
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1388

Regards,

TO
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Re: What does d1~d5 mean in PDOS file? ( No.2 )
Date: 2015/03/04 13:00
Name: Seungjin

Ah, that order is written in .out file!

Thanks!
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