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Conversion of default unit of DOS to states/eV [SOLVED]
Posted: Wed Jun 03, 2015 6:55 pm
by Seba Darshan
Dear Abinit Users
After the density of states calculation, in the DOS file, the units of DOS is indicated as electrons/Hartree/cell. I would like to change the units to states/eV or electrons/eV, but I am not sure of how to do this.
Can anyone help me to understand the conversion of the default unit of DOS to states/eV.
Any comments on this are highly appreciated.
Regards
Seba
Re: Conversion of default unit of DOS to states/eV
Posted: Thu Jun 04, 2015 9:44 am
by Jordan
Dear Seba,
electrons means "states"
1 Hartree = 27.118 eV
Just multiply the x axis by 27.2118 and divide the y axis by 27.2118
Cheers
Re: Conversion of default unit of DOS to states/eV
Posted: Thu Jun 04, 2015 10:33 am
by Seba Darshan
Hai
Thank you for the reply.
But I have another doubt, the DOS is showing as "electrons/Hartree/cell".
What does "cell" corresponds to? By dividing the Y-axis by 27.118, I can get the DOS in states/eV. Does this "cell" have any significance in the units.
Please shed some light on this.
Regards
Seba
Re: Conversion of default unit of DOS to states/eV
Posted: Wed Nov 07, 2018 5:45 pm
by Hola
Dear all,
I have the same doubt for the conversion of the DOS.
Jordan wrote:Dear Seba,
electrons means "states"
1 Hartree = 27.118 eV
Just multiply the x axis by 27.2118 and divide the y axis by 27.2118
I am not sure that electrons means states. In one state, you can put two electrons :
one with a spin up and the other with a spin down. So 2 electrons means one state.
If the DOS is in electrons/Hartree/cell, I guess, we must divide the results by 2 to
get it in states/Hartree/cell.
Should anyone confirm that ?
Cheers
Re: Conversion of default unit of DOS to states/eV
Posted: Wed Jan 23, 2019 10:22 am
by mverstra
cell means per unit cell. You always need to normalize this way as the DOS is extensive otherwise. NB: if you have several formula units you may need to divide by that number as well to compare to other literature
The nsppol coefficient is taken into account. If you have a spin polarized system, you will get 2 DOS, and have to add the two. If you have nspinor 1 each electron gets a band and it's "straightforward". If nsppol=nspinor=1 then there should be a factor of 2 in the occupation, which is folded into the calculation of the DOS. You can check it with a quick example (closed shell) atom in a box: use nsppol 1 and 2 and compare the DOS to the sum of the spin DOS.
M.