spin-polarised density of states

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elhmo
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spin-polarised density of states

#1 Post by elhmo » Mon Oct 28, 2013 7:16 pm

Hello!

I have a spin-polarised calculation for which I am trying to plot DOS. I just have a question regarding how the separated spin up and down is treated when plotting for example with grace. Should I consider the sum of spin (up+down) DOS (column 2+3) or just spin up or just spin down?! the DOSCAR file will look like for instance:

64 64 1 0
0.8800000E+01 0.8258241E-09 0.8258241E-09 0.8258241E-09 0.5000000E-15
1.000000000000000E-004
CAR
CrN_DOS_300K
20.00000000 -20.00000000 3001 7.81776199 1.00000000
-20.000 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.987 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.973 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.960 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-19.947 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
...
in which :
energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)
respectively.
Last edited by elhmo on Mon Oct 28, 2013 7:16 pm, edited 1 time in total.

Elham

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spin-polarised density of states

#2 Post by vasp_user » Tue Oct 29, 2013 8:39 am

I believe in this case if you just want to plot DOS, for example, you would just plot column two and negative one times column three.... both versus the energy [bins] from column one
Last edited by vasp_user on Tue Oct 29, 2013 8:39 am, edited 1 time in total.

vasp_user
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spin-polarised density of states

#3 Post by vasp_user » Tue Oct 29, 2013 8:43 am

I should add that I don't plot with grace and I don't see any nonzero values for your DOS so this might be an ongoing topic for now. But expect to multiply your spin down values by negative one if you would like to have them separated from the spin up vlaues (I think of it like alpha and beta and I put alpha along the positive vertical direction and beta along the negative vertical direction for viewing convenience.)
Last edited by vasp_user on Tue Oct 29, 2013 8:43 am, edited 1 time in total.

elhmo
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spin-polarised density of states

#4 Post by elhmo » Tue Oct 29, 2013 9:07 am

Thanks for the answer, I actually have non zero values for energies between -15 and +10. I think the reason for zero values are the EMIN and EMAX tags in the INCAR file that are large (-20 to +20).
I like the suggestion of plotting them along different vertical directions. I am quite new in vasp and I don't really like "p4vasp" for plotting band structure or DOS. Do you have any other good suggestions that would produce nice plots?!
Last edited by elhmo on Tue Oct 29, 2013 9:07 am, edited 1 time in total.

Elham

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