Dear developers, 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 ??? <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 > > ------------------------------------------- > Jiayu Dai > Department of Physics > National University of Defense Technology, > Changsha, 410073, P R China > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
