[CP2K-user] [CP2K:17848] Temperature drop in Pt region

Alexandra Dávila a.celinda.dl at gmail.com
Wed Oct 12 13:39:34 UTC 2022

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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