[CP2K-user] [CP2K:17702] Re: SGCPMD: problem with equilibration?

[Alexandra Dávila]

I will! 
After a restart, I get 3-6 steps, but then it goes high to ~15. Sometimes 
it could be higher, but then goes again down.

Resgards,
Alexandra   

El viernes, 16 de septiembre de 2022 a las 10:03:11 UTC+2, 
onofr... at gmail.com escribió:

> Let me know if it works for your system. Can I ask you how many steps per 
> SCF run are tipically required for convergence in your SGCPMD run?
> Thanks.
>
> Onofrio
>
> Il giorno giovedì 15 settembre 2022 alle 20:11:01 UTC+2 
> a.celi... at gmail.com ha scritto:
>
>> Dear Onofrio!
>> you are right! It is too tight. I will try out what you recommende me!
>> Thanks a lot,
>> Alexandra
>>
>>
>> El jueves, 15 de septiembre de 2022 a las 12:53:45 UTC+2, 
>> onofr... at gmail.com escribió:
>>
>>> 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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