smass unit
Posted: Wed Sep 19, 2012 10:16 am
Hello,
I wish to use Nose-Hoover thermostat to simulate a canonical ensemble. I found in a paper that smass Q ~ g.kB.T/w2 ; thus I made a histogram with the vibrational frequencies of my system, and found a mean frequency w = 1336 cm-1. Now I'd like to calculate Q for a given temperature, yet I have no idea in which unit I have to write w and kB for Q to be inserted in INCAR... Should I use w in cm-1 or in Hz ? kB in eV/K or J/K ?
Thank you very much for your help !
I wish to use Nose-Hoover thermostat to simulate a canonical ensemble. I found in a paper that smass Q ~ g.kB.T/w2 ; thus I made a histogram with the vibrational frequencies of my system, and found a mean frequency w = 1336 cm-1. Now I'd like to calculate Q for a given temperature, yet I have no idea in which unit I have to write w and kB for Q to be inserted in INCAR... Should I use w in cm-1 or in Hz ? kB in eV/K or J/K ?
Thank you very much for your help !