Dear Users,
I am running a VC-MD calculation where the cell volume oscillates in a
nice sinusoidal way, with the period of about 250 fs.
The oscillations are in the range of 99.5-101.5% of the initial volume
for 300K, and within 99-102.5% for 500K.
That happens both with 5 fs (dt=103.353) and 0.5 fs (dt=10.33534) time
steps.
The tolp was 10 in the first case and 2 in the second case.
I use ion_temperature = 'rescaling', cell_dynamics = 'pr', ion_dynamics
= 'beeman' and nraise = 1.
I've tried searching the mailing archive and found nothing relevant.
Is it normal? Shouldn't the volume converge to a certain value?
Thank you in advance.
Best regards.
Andrii Shyichuk, University of Wrocław
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