where's frequency of temperature fluctuation in OUTCAR?

Message

tjiang7 · #1 Post by **tjiang7** » Wed Mar 24, 2010 10:29 pm

Can anyone tell where is exactly the frequency of temperature fluctuation induced by Nose thermostat in the OUTCAR?
in the manual:
http://cms.mpi.univie.ac.at/vasp/guide/node118.html
it says we can find it in OUTCAR, but I don't see any 'frequency' in OUTCAR... Thanks ahead of time for any help.
<span class='smallblacktext'>[ Edited ]</span>

#2 Post by **admin** » Thu Mar 25, 2010 11:09 am

please search for the string
estimated Nose-frequenzy (Omega)
quite at the beginning of OUTCAR in the section summarizing the input parameters set for the Ionic relaxation
(in both vasp versions, 4.6 and 5.2)

tjiang7 · #3 Post by **tjiang7** » Fri Mar 26, 2010 2:14 am

Thank you! one more question, so in OUTCAR it writes:
#####
estimated Nose-frequenzy (Omega) = 0.16E+15 period in steps = 40.00 mass= 0.191E-27a.u.
#####
my time step is 1fs, does that mean 0.16E+15 period in 40*1fs? How to calculate frequency?

hess8 · #4 Post by **hess8** » Thu Mar 08, 2012 6:12 pm

That means your period is 40 fs, which gives an angular frequency (omega) of 0.16E15 rad/sec

#5 Post by **admin** » Fri Mar 09, 2012 1:46 pm

The Nose frequency in OUTCAR is in Hz. Another useful units are cm-1. Recalculate according to formula in
http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.10860
0.16E+15 Hz = ~850 cm-1