Re: [SIESTA-L] using Nose options

Dear Sergey, I think, the temperature in a simulation with Nose thermostat is supposed to fluctuate around the target value, because your system exchanges energy with the thermostat. Your fluctuataions seem quite wild, but probably that's because your test system is quite small. I guess they'll

[SIESTA-L] using Nose options

Dear Siesters, I am a little confused when perform MD with Nose thermostat. I put TargetTemperature = 500 K but in output file I see the next behaviour: siesta: Temp_ion = 56.381 K siesta: Temp_ion = 39.006 K siesta: Temp_ion = 251.629 K siesta: Temp_ion = 394.578 K siesta:

Re: [SIESTA-L] Dielectric constant

Dear Ebrahim Siesta itself is a ground-state DFT code. It mainly gives ground state energies, and derivatives w.r.t atomic positions and cell vectors, and things you can get from there. (It also gives KS eigenvalues as a typical DFT byproduct.) Emilio Ebrahim Nadimi wrote: Hello all,