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where's frequency of temperature fluctuation in OUTCAR?
Posted: Wed Mar 24, 2010 10:29 pm
by tjiang7
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>
where's frequency of temperature fluctuation in OUTCAR?
Posted: Thu Mar 25, 2010 11:09 am
by admin
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)
where's frequency of temperature fluctuation in OUTCAR?
Posted: Fri Mar 26, 2010 2:14 am
by tjiang7
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?
where's frequency of temperature fluctuation in OUTCAR?
Posted: Thu Mar 08, 2012 6:12 pm
by hess8
That means your period is 40 fs, which gives an angular frequency (omega) of 0.16E15 rad/sec
where's frequency of temperature fluctuation in OUTCAR?
Posted: Fri Mar 09, 2012 1:46 pm
by admin
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