...DOSCAR with non-collinear calculations...

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brocks
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...DOSCAR with non-collinear calculations...

#1 Post by brocks » Mon Jan 28, 2008 2:54 pm

Dear Forum,

i`m performing non-collinear calculations with VASP.
Once the self-consistent calculations are finished the DOSCAR is printed with inside the LDOS (local density of states) resolved for each ions (i used the correct flags in the INCAR file). All the informations regarding the LDOS are written in columns. There 64 colums at each energy step.
For each s,p,d,f there are 4 possible states (spinors) and this gives rise to 64 columns.
How do the states (s,p,d,f) are distributed along the columns?
In spin collinear polarized calculations we have:
E,s_up,s_down,px_up,px_down,py_up,py_down,pz_up_,pz_down,....
What about the non-collinear calculations?
Thank you in advance.
cheers,

Gianluca
Last edited by brocks on Mon Jan 28, 2008 2:54 pm, edited 1 time in total.

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...DOSCAR with non-collinear calculations...

#2 Post by admin » Wed Jan 30, 2008 9:44 am

for non-collinear runs, there are 4 colums for each s, py, pz,...., giving
rho, m_x, m_y, m_z
(m... magnetization)
Last edited by admin on Wed Jan 30, 2008 9:44 am, edited 1 time in total.

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