[CP2K-user] [CP2K:17856] Temperature drop in Pt region

[Jürg Hutter]

Hi
Could it be that your gamma value for Pt in the Langevin dynamics part is
not correctly chosen?
regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Alexandra Dávila <a.celinda.dl at gmail.com>
Sent: Wednesday, October 12, 2022 3:39 PM
To: cp2k
Subject: [CP2K:17848] Temperature drop in Pt region

Dear CP2K-users,
I have been pointed out that the temperature drop in the Pt region can be ascribed to a poor equilibration. So now: 1.- with relaxed geometry I performed NVE with Temp_Tol , the temp of the Pt surface didn't drop again after 1ps. 2.- To have better control the temperature, I carried out a NVT with TIMECON = 50 only for equilibration purposes.
3.- NVT geometry and the wfn to start the SGCPMD. After roughly 0.6 ps the temperature of the Pt region starts going down again (see SGCPMD_waterPt.png).This means that my system is still not well-equilibrated? Should I perform a longer NVT? And the constant Q. is not so constant:
I attach the input and output file of the SGCPMD calculation.

Thanks in advance,
--
Alexandra Dávila

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