Contents of DOSCAR in noncollinear calculation?

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bmeredig · #1 Post by **bmeredig** » Fri Sep 11, 2009 9:57 pm

Dear VASP users,

Would anyone be willing to explain to me the structure of the DOSCAR for the case of noncollinear magnetism? I've read through the previous threads I could find on the topic and admin pointed out that the file has 36 columns after each energy because that's "9 times 4." Is the 4, I gather, a density, mx, my, and mz? Then what are the 9? There aren't enough s, p, d, f orbitals even in my Pu system to come up with 9.

Secondly, after each energy, there's another row with 28 entries instead of 37. What is the meaning of these numbers?

Thanks much,
Bryce

forsdan · #2 Post by **forsdan** » Sat Sep 12, 2009 2:04 am

You have one s, three p and five d orbitals which give you 9 orbitals. This in turn gives the 9*4 = 36 entries. The remaining 28 entries arise from the seven f orbitals (7*4 = 28). The 4 is (as you state) (density, mx, my, mz) inside a sphere with the radius determined by the corresponding RWIGS value for that species.

Cheers,
/Dan

<span class='smallblacktext'>[ Edited Sat Sep 12 2009, 04:10AM ]</span>

bmeredig · #3 Post by **bmeredig** » Mon Sep 14, 2009 2:57 am

Hi Dan,

Thanks very much for the clarification. For some reason, I assumed the DOS would be decomposed into the valence states in a scheme like 7s(total), 6p(total), 5d(total), 4f(total), 5f(total), etc., and I couldn't come up with 9. But what you're saying makes much more sense and my results look good with my new understanding of the DOSCAR.

Thanks again!