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.
PDOS of f electrons
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TMAC
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PDOS of f electrons
Last edited by TMAC on Fri May 25, 2012 3:23 pm, edited 1 time in total.
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Kester
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PDOS of f electrons
There is a software out there, i think it's called P4VASP.
Maybe that will help with distinguishing the partial orbitals in your system?
Maybe that will help with distinguishing the partial orbitals in your system?
Last edited by Kester on Wed May 30, 2012 3:00 am, edited 1 time in total.
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jlbettis
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PDOS of f electrons
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.
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.
Last edited by jlbettis on Wed May 30, 2012 11:06 pm, edited 1 time in total.
VASP 5.2.11
Cray XE6
Cray XE6