[CP2K-user] [CP2K:17699] Re: SGCPMD: problem with equilibration?

[Onofrio Tau]

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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