Page 1 of 1

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

Posted: Mon Jan 28, 2008 2:54 pm
by brocks
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

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

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