[Q-e-developers] smearing style

Marzari Nicola nicola.marzari at epfl.ch
Sat Sep 19 12:08:50 CEST 2015


Here -
http://theossrv1.epfl.ch/Main/ElectronicTemperature

Also, do not post to this list but to pw_forum

Nicola

Sent from a tiny keyboard...

On 19 Sep 2015, at 11:50, Jiqiang Li <jqli14 at fudan.edu.cn<mailto:jqli14 at fudan.edu.cn>> wrote:

Dear developers,
        I want to use the wavefunctions of highest occupied bands  in a charged system to evaluate some quantities, such as psi_i(r) *psi_j(r) . However, I found that the wavefunction sensitively depends on the degauss value.  So, how to choose a suitable value for  degauss when I want  to obatain a physically meaningful quantity.


Best regards!
 Jiqiang Li

________________________________
_______________________________________________
Q-e-developers mailing list
Q-e-developers at qe-forge.org<mailto:Q-e-developers at qe-forge.org>
http://qe-forge.org/mailman/listinfo/q-e-developers
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20150919/e0781e4c/attachment.html>


More information about the developers mailing list