[CP2K-user] [CP2K:17690] SGCPMD: problem with equilibration?

Alexandra Dávila a.celinda.dl at gmail.com
Thu Sep 15 10:04:34 UTC 2022

Dear Cp2k users,
I have carried on a second-generation Car-Parrinello (SGCP) MD simulation 
for Pt(111)/water interface. Unit cell contains Pt: 6x6x4 (2 frozen 
layers), water: 134 molecules.

I have performed a similar workflow as Onofrio ("SGCPMD: number of steps 
per SCF run increase suddenly after initial 400 MD steps"). But I have used 
the NOISY_GAMMA as in the publication *"First-Principles Simulations of an 
Aqueous CO/Pt(111) Interface" doi:10.1021/acs.jpcc.8b05933, *Pt: 5E-05 1/fs 
and for water 2.2E-04 1/fs. Temperature is set to 330K. 

Unfortunately, in my case along the SGMD the temperature of Pt region drops 
to roughly 180 K, the temperature of the hole system is about 328K. I 
expected that the temperature of Pt region would be closer to the water 
after a equilibration time of 4ps. Does this mean that probably my system 
is not well-equilibrated? Is this going to affect the dynamics and energy 
of the system? (PS: the density profile seems ok, double peak on oxygen, 
well-known for Pt(111))

Many thanks in advance!

PS: I also observed the increase of the SCF steps after a restart!

TOP: red dashed line: average temperature of system
BOTTOM: temperature for each region

[image: SGMD_00MD_Temp.png][image: SGMD_00MD_TempLAN.png]

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