Dear Siesta users,
I'm new using Siesta. I read some tutorials and the manual, but I don't understand how to set the Electronic Temperature properly. It is a smearing function, that is quite useful for metallic systems, with the default value of 300 K.
However, how can I know it is the best value? I'll work with crystal structures that usually show a bandgap between 3-6 eV... Is it ok to use 300K or should I change it?
Finally, during my convergence test (meshcutoff and k-points), ETot and FreeEng are different.. Which one should I use to plot the Energy x mesh/kpoints curves?
Thank you for your help
If your system is a semiconductor, you don't need to use electronic temperature. You use electronic temperature to help you avoid some oscillations of the energy levels during the SCF repetitions, which will not allow the SCF calculations to converge.
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