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PDOS of f electrons

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TMAC

Fri May 25 2012, 03:23PM

Registered Member #625
Joined Thu Apr 06 2006, 08:43AM
posts 3

Dear all,

I have calculated Eu systems, and get the DOSCAR. It is clear that f orbitals have been incluced in the DOSCAR (each energy level, 32 columns). For atomic Eu, the f orbitals have 7 orbitals, which are fz3, fxz2, fyz2, fxyz, fz(x2-y2)....

Problem is: I cannot distinguish these orbitals in DOSCAR, and I have checked the source code, did not find any clues.

So, please help me! Thanks.

Kester

Wed May 30 2012, 03:00AM

Registered Member #3835
Joined: Fri May 21 2010, 06:23AM
posts 5

There is a software out there, i think it's called P4VASP.
Maybe that will help with distinguishing the partial orbitals in your system?

jlbettis

Wed May 30 2012, 11:06PM

Registered Member #3630
Joined: Thu Mar 11 2010, 01:13AM
Location: Raleigh, NC
posts 51

TMAC,
I believe that the columns in the DOSCAR are parsed as follows : Energy,s,p,d,f. Considering a spin-polarized calculation where ISPIN = 2: The p-block is parsed as [-1,0, 1] with two columns for each m-sub-l quantum number. The two columns for each m-sub-l quantum number represents the up- and dn-spin components. For example, the first column of the p-block when m-sub-l = -1 is the up-spin component whereas the second column is the dn-spin component. Likewise, the f-block is parsed as [-3, -2, -1, 0, 1, 2, 3], again, with two columns for each m-sub-l quantum number representing the up- and dn-spin components, respectively. Note you must multiple the down spin column by -1 when graphing as all values printed in the DOSCAR are positive except for the very first column which represents the Energy in units of eV. 8)

VASP 5.2.11
Cray XE6

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