Dear naphtaly yes the output of pw are the KS levels.<br><br>best regards<br><br>Layla<br><br><div class="gmail_quote">2012/2/21 naphtaly moro <span dir="ltr"><<a href="mailto:moronaphtaly84@gmail.com">moronaphtaly84@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><font color="#000000"><font><font face="trebuchet ms,sans-serif">Dear QE users,<br>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 </font></font></font>J. Appl. Phys. <b>95</b>, 3851 (2004); <a href="http://link.aip.org/link/doi/10.1063/1.1682673" target="_blank">http://dx.doi.org/10.1063/1.1682673</a><font color="#000000"><font><font face="trebuchet ms,sans-serif">. <br>
<br>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.<br>
<br>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 <br><br>k =-0.5000-0.5000-0.2500 ( 6120 PWs) bands (ev):<br>
<br> -3.6572 -3.6572 -3.6572 -3.6572 -3.6571 -3.6571 -3.6570 -3.6570<br> -0.2803 -0.2803 -0.2802 -0.2802 -0.2802 -0.2802 -0.2802 -0.2802<br> 3.6306 3.6306 3.6306 3.6306 3.6306 3.6306 3.6307 3.6307<br>
4.8511 4.8511 4.8512 4.8512 4.8514 4.8514 4.8514 4.8514<br> 8.3219 8.3219 8.3219 8.3219 8.3221 8.3221 8.3221 8.3221<br> 9.6199 9.6199 9.6200 9.6200 9.6200 9.6200 9.6200 9.6200<br>
9.9121 9.9121 9.9121 9.9121 9.9121 9.9121 9.9121 9.9121<br> 13.8132 13.8132 13.8133 13.8133 13.8133 13.8133 13.8133 13.8133<br><br>are these the KS energy levels in EPRESSO?<br><br clear="all">
</font></font></font>Kind Regards<br>==============================================<br>OUMA, Cecil Naphtaly Moro<br>PhD. Student<br>Physics Department, University of Pretoria, South Africa<br>
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