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 * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120221/2f3eafa4/attachment.htm