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 !
smass unit
Moderators: Global Moderator, Moderator
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
smass unit
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.2471
http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.10860
[ Edited Fri Sep 21 2012, 12:25PM ]
http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.10860
[ Edited Fri Sep 21 2012, 12:25PM ]
Last edited by admin on Fri Sep 21, 2012 12:21 pm, edited 1 time in total.