<div dir="ltr"><div><div><div>Hi,<br></div>      Please go through the following links to know about band gap calculations in quantum espresso:<br><br><a href="http://hawk.fisica.uminho.pt/ricardo-ribeiro/QEnotes.html">http://hawk.fisica.uminho.pt/ricardo-ribeiro/QEnotes.html</a><br><a href="http://web.stanford.edu/group/evanreed/teaching/331/homeworks/Homework_6/tutorial_pwscf_ex.pdf">http://web.stanford.edu/group/evanreed/teaching/331/homeworks/Homework_6/tutorial_pwscf_ex.pdf</a><br><a href="https://github.com/NNemec/quantum-espresso/tree/master/examples/example05">https://github.com/NNemec/quantum-espresso/tree/master/examples/example05</a><br><br></div>Thanks & Regards,<br></div>Mohan<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Aug 10, 2015 at 11:27 AM, sapna bondwal <span dir="ltr"><<a href="mailto:sapna.9305bondwal@gmail.com" target="_blank">sapna.9305bondwal@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div><br></div><div>I want to know the steps involved in the band structure calculation of small molecule, say SiH4 using QE. What are are the concerned executables? In which order they must be used to get a clear picture of the electronic structure and band gap.Please give some small example exercise to practice the step by step use of executables correctly. </div><div><br></div><div>Thank you in advance.<span class="HOEnZb"><font color="#888888"><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div><br></div>Sapna Bondwal<div>Research Scholar</div><div>IIT ROORKEE<br><div><br></div></div></div></div>
</font></span></div></div>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br></div>