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 > 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 * > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120221/4aea40f9/attachment.htm
