Dear Sir,
I'm doing the calculation of electronic desity of states. After the inclusion of spin-orbit coupling, what are those columes in the DOSCAR file stand for? The LORBIT tag is set to 11, by the way. i also know the meaning of those columes without S-O coupling, but after the coupling is involved, i don't know how to disentangle those columes into orbitals.
scincerely,
tom
7/10/09
SOC
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forsdan
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I've never included the spin-orbit coupling, but I've performed some non-collinear calculations and the DOSCAR should be the same for both cases, i.e. the first column is the energy followed by "rho m_x m_y m_z" for each s, p, d; where rho is the total charge within the RWIGS radius and m is the magnetization vector. So for LORBIT = 11 you should obtain 1 + 9x4 = 37 entries. The 9 arises from that you have 1 s, 3 p and 5 d orbitals.
To get a feeling about non-collinear calculations please have a look at
http://cms.mpi.univie.ac.at/vasp-worksh ... netism.pdf
or a good DFT textbook, which discusses the topic.
Hope this helps,
/Dan
To get a feeling about non-collinear calculations please have a look at
http://cms.mpi.univie.ac.at/vasp-worksh ... netism.pdf
or a good DFT textbook, which discusses the topic.
Hope this helps,
/Dan
Last edited by forsdan on Fri Jul 10, 2009 7:30 pm, edited 1 time in total.