[CP2K-user] [CP2K:17691] Re: SGCPMD: problem with equilibration?

[Onofrio Tau]

Dear Alexandra,
have you done an equilibration step before starting the SGCPMD run?
As I can see from your plots it seems that it is not equilibrated yet. I 
suggest you to make a BOMD run first for better equilibration, then 
switching to sgcpmd, as follows:
1. BOMD as NVE ensemble + TEMP_TOL 100
2. switch to SGCPMD using RESTART.wfn of the previous equilibration step as 
a wfn guess
It works for me.
Hope it helps

Regards

Onofrio

Il giorno giovedì 15 settembre 2022 alle 12:04:35 UTC+2 a.celi... at gmail.com 
ha scritto:

> 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!
> Alexandra
>
> 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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