more than expected values in DOSCAR with LORBIT=11 VASP 5.2.3

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antonio
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more than expected values in DOSCAR with LORBIT=11 VASP 5.2.3

#1 Post by antonio » Thu Jul 11, 2013 6:46 pm

Dear all,
I have a system where also f-orbitals are present. In DOSCAR file, the part related to the DOS of each atom, after each energy value there are 36 columns instead of 32 (2s+6p+10d+14f) as expected. Could you please tell me explicitly what each column represents?
I already read other posts like this but are not useful to understand the present case.
I'd really appreaciate a list like this instead of a copy of part of the source code:

column meaning
1 energy
2 s up
3 s down
4 px up
5 px down
...
37 ?? ????

Thanks a lot in advance for your kind reply.

Best regards

Antonio

<span class='smallblacktext'>[ Edited ]</span>
Last edited by antonio on Thu Jul 11, 2013 6:46 pm, edited 1 time in total.

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more than expected values in DOSCAR with LORBIT=11 VASP 5.2.3

#2 Post by admin » Thu Aug 29, 2013 10:51 am

do you have collinear or non-collinear magnetism?
the 36 columns rather look like 4 s (total, m_x,m_y,m_z), 12 p 20 d
f in core and no local DOS components therefore, as corresponding to non-collinear magnetism.
Last edited by admin on Thu Aug 29, 2013 10:51 am, edited 1 time in total.

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