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 ------------------------------------------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Li128.10g.2000K.scf.in Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100428/246aa375/attachment.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Li128.10g.2000K.xspectra_fermi.in Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100428/246aa375/attachment.asc -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Li128.10g.2000K.xspectra.in Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100428/246aa375/attachment-0001.txt
