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