[Pw_forum] x-ray spectra with "Fermi-Dirac" electronic smearing.
xinhuolin at gmail.com
Wed Apr 28 14:54:57 CEST 2010
Since when did quantum espresso start to offer XANEFS calculations? I
remember I sent an email on this forum half of a hear ago to ask
whether anyone is interested in developing an EELS calculation plugin.
I got no response.
2010/4/28 戴佳钰 <daijiayu at nudt.edu.cn>:
> Dear developers,
> What i want to do is to calculate the x-ray absorption (or k-edge) for a matter at high temperature. As we know, considering the contribution of electronic temperature, we should use the Fermi-Dirac distribution. However, when i want to calculate the "calculation='fermi_level'", it stopped with a hints of "metallic case". I read the code of xpectra.f90, it seems that we can not calculate the cases using a smearing of 'fermi-dirac', is it right?
> Another one is in the examples, how they get the fermi level for the SiO2 or NiO, since you did not perform the calculation of 'fermi_level'. If some body is interested in this field, i should be very appreciated for his/her collaborations.
> My input files are attached.
> Thanks a lot.
> Jiayu Dai
> Department of Physics
> National University of Defense Technology,
> Changsha, 410073, P R China
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