Hi, You may first think about this, the ElectronicTemperature is 'unphysical' quantity induced in calculation, that define the occupation of states near fermi level with Fermi Funcion. It is a technology treetment in my opinion. In principle, the temperature in calculation should be as low as possible. One of the reasons that we use the temperature, such as 300K, is to help stabilize the numerical convergence of DFT calculation. Hope this may help. It may not be correct....
2010/9/7 JCLou <[email protected]> > Hello everyone: > The first time I run the Tbtrans the parameter of ElectronicTemperature in > the .fdf file is 300K while the TS.TBT.Eta is 0.000001 Ry. Since I wanted to > get the transmission in different temperature, > the second time I run it with ElectronicTemperature 10K and TS.TBT.Eta > still 0.000001 Ry. To my surprise, the first transmission was smooth while > the second was full of burrs. Should I also change TS.TBT.Eta according to > the ElectronicTemperature for the second time to get a smmoth > transmission curve? If yes, how should I change it? > Appreciate all your help! >
