[Pw_forum] x-ray spectra with "Fermi-Dirac" electronic smearing.

[戴佳钰]

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

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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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