I had a quick glance at how the temperature control works in
variable-cell dynamics and couldn't se anything obviously
wrong. The temperature is calculated from the kinetic energy
of both nuclear and cell degrees of freedom; then both nuclear
and cell velocities are rescaled according to the cri
Dear Tian,
I'm experiencing the same problem, also in 5.0.2. I think that the
default choice of the cell mass is not appropriate. The kinetic energy of the
cell d.o.f. is added to the ions kinetic energy, then velocities are
rescaled. If ionic temperature is always smaller than tempw, it might
On Nov 30, 2012, at 20:04 , Alexey Akimov wrote:
> If i remember it correctly there was an issue (bug) with QE v.4.*
> regarding temperature control with vc-md. I once found it somewhere
> in the QE archive. The problem was supposed to be fixed in v.5.
> Also the temperature should be corre
in version 4.
P.S. Please, correct me if i'm wrong with something.
Best,
Alexey
- Original Message -
From: "Tian Lan"
To: "PWSCF Forum"
Sent: Friday, November 30, 2012 12:49:59 AM
Subject: [Pw_forum] Cannot reach the target temperature in vc-md calculation
usi
Thanks. I want to use vc-md, because it is NPT enemble. I would like to see
the cell response to temperatures, e.g. . I did not find any
explicit comment about the bug of temperature control. But I did see one
recent message saying a very similar problem. So at this point, I am not
sure whether the
Dear all,
I am running vc-md of a cuprite structure with 2 by 2 by 2 supercell. When
I set the tempw=300, it does converge but the equilibrium temperature seems
to be only 190K. It starts from 280 and all the way down to 190K and
converges there. Actually I did not find many controls on it, below
