DOS with TM and PAW datasets  [SOLVED]

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antonio
Posts: 52
Joined: Tue Apr 23, 2013 6:16 pm

DOS with TM and PAW datasets

Post by antonio » Tue Jun 11, 2013 12:44 am

Dear all,

I'm using abinit 7.2.1. I'm comparing the projected DOS I get using TM and PAW datasets. In the DOS_AT???? files, I see that the Fermi energy is not zero but it depends on the dataset I use.
My question is: the DOS printed in the DOS_AT* files is already shifted in such a way that the Fermi level is at 0 or it is printed as it comes from the calculation and then, eventually, I have to shift the energy by the amount printed in the header as a comment to have the Fermi level at zero?

Thanks a lot in advance for your kind reply.

Best

Antonio

amadon
Posts: 46
Joined: Mon Aug 24, 2009 10:58 am

Re: DOS with TM and PAW datasets  [SOLVED]

Post by amadon » Tue Jun 11, 2013 9:03 am

Dear Antonio,

Yes you have to shift the energy by the Fermi level given in the header, in order to have the Fermi level at zero.

Best regards
Bernard
Bernard Amadon
CEA
France

antonio
Posts: 52
Joined: Tue Apr 23, 2013 6:16 pm

Re: DOS with TM and PAW datasets

Post by antonio » Thu Jun 13, 2013 4:41 pm

OK, thanks a lot for the answer!

Best

Antonio

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