[CP2K-user] [CP2K:17195] SG-CPMD/cons. Q

[Alexandra Dávila]

Dear cp2k-users,
thanks to Marcell's suggestions and to Onofrio:

-Always start sgcpmd from a well converged wfn obtained along a standard 
BOMD run with diagonalisation and smearing
-  Let the first steps run on many scf iterations if needed, i.e., set 
MAX_SCF large enough
-  But use a relative large eps_scf. The wfn is not going to be optimised 
as in the BOMD, energy convergence  around 10^-5 is desirable
- Use FULL_ALL preconditioner + ASPC
- Use a small time step
- Tune properly GAMMA and NOISY_GAMMA

Now my calculations are converging! Thanks a lot! Per MD step roughly 5 
iterations.
My system is water/Pt(111),  therefore I used the GAMMA and NOISY_GAMMA 
from Lan, Jinggang, Jürg Hutter, and Marcella Iannuzzi. "First-principles 
simulations of an aqueous CO/Pt (111) interface." *The Journal of Physical 
Chemistry C* 122.42 (2018): 24068-24076.

My question is regarding the cons. Q. In ENSEMBLE NVT the cons. Q is equal 
to the total energy of my system plus energy of thermostat. The energy of 
the thermostat can be also printed (for only NVT ENSEMBLE) and I was able 
to verify it. In ENSEMBLE LANGEVIN, which is also at constant temperature, 
the cons. Q is equal to the total energy of my system. Is that correct? 
Maybe I am missing something, because I would interpret it as my system is 
NVE instead of NVT. Can anybody enlighten me, please?

I attached the plots of the energies (Hartree units), E_T = cons. Q - Ek - 
Ep in case of Langevin and NVT ensemble. I know that is a very short 
simulations but it is just for getting some understanding.

Many thanks in advance,
Alexandra

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