[CP2K-user] [CP2K:18575] Re: Problems about doing metadynamics of CO2 adsorption

Marcella Iannuzzi marci.akira at gmail.com
Wed Mar 22 07:36:00 UTC 2023

Dear Yibo Wang

If there is no MD output most probably the electronic structure 
optimization at the very first step is not converging. 
If this is the case, one should first work on the electronic structure 
Could you run ab initio MD without metadynamics for the same system?


On Wednesday, March 22, 2023 at 2:29:43 AM UTC+1 yibowang333 wrote:

> Dear users and developers,
>     I want to do a metadynamic test of CO2 adsorption on a C2N graphene, 
> but I found that there is still no output trajectory file after running for 
> nearly 15 hours. I chose the distance from an O atom(in red color) and C 
> atom(in gray color) in the CO2 molecule to the Fe atom(in green color) on 
> the substrate as the CV.  I think this setting should be reasonable. I 
> wrote the following input file with reference to the ppt on the official 
> course, but I don't know if it is accurate. In addition, I don't quite 
> understand the meaning of the parameters in lambda, mass and WALL in the 
> metavar module. I hope I can get an explanation if possible. Below is my input 
> file,the initial structure,  and the final state I want to have.
>     Appreciate a lot for your help!
> Sincerely,
> Yibo Wang
> yibowang333
> yibow... at gmail.com
> <https://maas.mail.163.com/dashi-web-extend/html/proSignature.html?ftlId=1&name=yibowang333&uid=yibowang333%40gmail.com&iconUrl=https%3A%2F%2Fmail-online.nosdn.127.net%2Fqiyelogo%2FdefaultAvatar.png&items=%5B%22yibowang333%40gmail.com%22%5D> 

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