Dear Stefano, >The Mermin functional is obtained if you fill the electronic states >according to the Fermi-Dirac distribution. use occupations='smearing' >and smearing='fermi-dirac'. Temperature must be converted in rydberg >and passed in the smearing_width variable. > >When using this at high temeperature check carefully that the number >of bands used is sufficient to include all partially occupied >levels... FD distribution decays rather slowly w.r.t its argument. >
Thanks for your answer, and it is very helpful. So, you mean the temperature is set to be smearing_width here, all right? And if i want to perform molecule dynamics, i have to use the tempw and the method of thermostat at the same time? Then, the tempw and the smearing_width must be equal. And do we need to consider the chemical potential of the ensemble? Thanks a lot. Jiayu Dai National University of Defense Technology, P R China
