Conversion of default unit of DOS to states/eV

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Conversion of default unit of DOS to states/eV

Postby Seba Darshan » Wed Jun 03, 2015 6:55 pm

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
Seba Darshan
 
Posts: 63
Joined: Mon Feb 17, 2014 6:19 am

Re: Conversion of default unit of DOS to states/eV

Postby Jordan » Thu Jun 04, 2015 9:44 am

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
Jordan
 
Posts: 280
Joined: Tue May 07, 2013 9:47 am

Re: Conversion of default unit of DOS to states/eV

Postby Seba Darshan » Thu Jun 04, 2015 10:33 am

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
Seba Darshan
 
Posts: 63
Joined: Mon Feb 17, 2014 6:19 am

Re: Conversion of default unit of DOS to states/eV

Postby Hola » Wed Nov 07, 2018 6:45 pm

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
Hola
 
Posts: 3
Joined: Thu Mar 29, 2018 10:51 am


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