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Re: [abinit-forum] determination of fermi level

From: Keitel Cervantes Salguero <kacsssj@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] determination of fermi level
Date: Mon, 8 Mar 2010 16:59:08 +0100
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Hi Asadi,

Hi Abinitiers,

I know that if you search the word fermi in your .out file you obtain

something like this:

Fermi (or HOMO) energy (hartree) = -0.12723 Average Vxc (hartree)= -0.05597

Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:

kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)

-0.34776 -0.33549 -0.32758 -0.32471 -0.32339 -0.31501 -0.31346 -0.30459

-0.29926 -0.28362 -0.28090 -0.27669 -0.26921 -0.26644 -0.26295 -0.24163

-0.15157 -0.14251 -0.09504 -0.06017 -0.03659 -0.03110 -0.00198 0.00202

Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:

kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)

-0.27884 -0.18199 -0.17967 -0.16653 -0.16185 -0.13412 -0.13092 -0.12723

-0.10830 -0.10593 -0.09053 -0.09027 -0.08603 -0.08527 -0.08325 -0.07312

-0.06884 -0.06535 -0.06259 -0.05742 -0.02633 -0.02064 -0.00139 0.01314

In that calculation I use the occ with the following band structure for

16 spin up and 6 spin down:

occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000

1.000000 1.000000 1.000000 1.000000 1.000000 1.000000

1.000000 1.000000 1.000000 1.000000 0.000000 0.000000

0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

1.000000 1.000000 1.000000 1.000000 1.000000 1.000000

1.000000 1.000000 0.000000 0.000000 0.000000 0.000000

0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

I think the energies in red are OK, but which is the meaning

of these energies in green color which are less than the fermi level ?

And sometimes I have found energies that repeat twice (with the same energy

and with the same spin up or down), does anyone know what is happening ?

Thanks in advanced for any help

Best regards

On Mon, Mar 8, 2010 at 4:38 PM, <asadidomakani@yahoo.com> wrote:

Dear Abiniters,
I could plot the band structure for 80 bands and 40 kpoints .
The question is : How can i determine the highest valence band and the lowest
conduction band of it to use in Gw approximation for obtaining the band gap.
on the other word where is the place of fermi level ?
My Dear Abiniters ,please help me .
I am wating to hear you as soon as possible.
thank you
asadi.

--
Atte.
Keitel Cervantes Salguero

[abinit-forum] determination of fermi level, asadidomakani, 03/08/2010
- Re: [abinit-forum] determination of fermi level, Keitel Cervantes Salguero, 03/08/2010