[Pw_forum] Defect charge transition levels in semiconductors

[naphtaly moro]

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
0028
Office 5-61, NW-1 Building
Cell: +27 721385182
==============================================
"Clouds are not spheres, mountains are not cones, coastlines are not
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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