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>
more than expected values in DOSCAR with LORBIT=11 VASP 5.2.3
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 1
- Joined: Thu Jul 11, 2013 6:31 pm
more than expected values in DOSCAR with LORBIT=11 VASP 5.2.3
Last edited by antonio on Thu Jul 11, 2013 6:46 pm, edited 1 time in total.
-
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
more than expected values in DOSCAR with LORBIT=11 VASP 5.2.3
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.
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.