[Pw_forum] Frequency of Noose thermostat

Amar Singh amarsingh122014 at rediffmail.com
Wed Feb 14 12:21:28 CET 2018

Hi Friends,​I am trying to use Noose thermostat for CP of a insulator oxide molecule. According to the previously reported vibration spectra, oscillation frequency should lie at about 12 THz. Though it did not seem to be working, as I am getting a fluctuation of tempp about 1000% of set value (T goes upto 1000K for a set value of 100K). I read somewhere that fluctuations should be constrained to 1/Sqrt[atoms], so it seems I am not using the correct value of frequency. I also tried to increase the fnosep to higher values (up to 80 THz), but it does not show much effect.Will appreciate any suggestion.thanksAmar​DMGR University, Chennai
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