[Pw_forum] Defect charge transition levels in semiconductors

[Layla Martin-Samos]

Dear naphtaly yes the output of pw are the KS levels.

best regards

Layla

2012/2/21 naphtaly moro <moronaphtaly84 at gmail.com>

> Dear QE users,
> I am interested in charge transition levels in defect calculations. I have
> manged to calculate defect formation energies for neutral and charged
> states but now I want to calculate the caharge transition levels according
> to methods proposed by C. G. van de Walle in J. Appl. Phys. *95*, 3851
> (2004); http://dx.doi.org/10.1063/1.1682673<http://link.aip.org/link/doi/10.1063/1.1682673>.
>
>
> I have seen form previous works using HSE that this can be done but since
> hybrids as implemented in Quantum ESPRESSO cannot do band structure
> calculations yet I wanted to request for assistance on nhow to get the the
> band gaps using HSE in Quantum ESPRESSO and also the fermi level.
>
> I am also aware that there is way of getting the band gap from the KS
> energy levels which are the outputs of a pw.x scf calculation. looking at
> the out put file there is this section
>
> k =-0.5000-0.5000-0.2500 (  6120 PWs)   bands (ev):
>
>     -3.6572  -3.6572  -3.6572  -3.6572  -3.6571  -3.6571  -3.6570  -3.6570
>     -0.2803  -0.2803  -0.2802  -0.2802  -0.2802  -0.2802  -0.2802  -0.2802
>      3.6306   3.6306   3.6306   3.6306   3.6306   3.6306   3.6307   3.6307
>      4.8511   4.8511   4.8512   4.8512   4.8514   4.8514   4.8514   4.8514
>      8.3219   8.3219   8.3219   8.3219   8.3221   8.3221   8.3221   8.3221
>      9.6199   9.6199   9.6200   9.6200   9.6200   9.6200   9.6200   9.6200
>      9.9121   9.9121   9.9121   9.9121   9.9121   9.9121   9.9121   9.9121
>     13.8132  13.8132  13.8133  13.8133  13.8133  13.8133  13.8133  13.8133
>
> are these the KS energy levels in EPRESSO?
>
> Kind Regards
> ==============================================
> OUMA, Cecil Naphtaly Moro
> PhD. Student
> Physics Department, University of Pretoria, South Africa
> Private bag X20
> Hatfield
> Pretoria
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> Office 5-61, NW-1 Building
> Cell: +27 721385182
> ==============================================
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> circles,and bark is not smooth, nor does lightning travel in a straight
> line." - Benoit Mandelbrot *
>
> The more progress physical sciences make, the more they tend to enter the
> domain of mathematics, which is a kind of centre to which they all
> converge. We may even judge the degree of perfection to which a science has
> arrived by the facility with which it may be submitted to calculation.
> Quoted in E Mailly, **Eulogy on Quetelet 1874 *
>
>
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