[CP2K-user] [CP2K:20501] Re: Extremely High Temperature and Pressure Increase using NPT

[Michela Benazzi]

Hello, Can anyone please give me their opinion/advice? I am trying to run 
with TIMECON 50 (it was 1000 before), but no improvements yet.

On Tuesday, July 23, 2024 at 7:23:56 AM UTC-4 Michela Benazzi wrote:

> Hello everyone,
>
> I am running DFT at 1200 K, 1 bar with a periodic system of 64 Al atoms + 
> 2 CO2 atoms. However, I am seeing my temperature slowly increase to >4000 K 
> and my pressure immediately spiking to ca. 2*10^5 bar.
>
> I was wondering if you could help me diagnose this issue - I thought 
> perhaps it was because I was not accounting for vdW interactions, but I 
> just added that term to my newer simulations and I am still incurring in 
> the same problem!
>
> I included below my input and shortened output.
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2b540ad9-e2ea-40c0-bc38-fbf999725592n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240726/fe2fb92c/attachment.htm>