[CP2K-user] [CP2K:20502] Re: Extremely High Temperature and Pressure Increase using NPT

[Frederick Stein]

Dear Michela,
Your output is not really helpful to me, it would be better to have a few 
frames around the spike. Does CP2K print any warnings? Spikes within MDs 
may hint to too inaccurate setups (or just bad luck). My suggestions are:
- did you check the accuracy of your setup (especially CUTOFF, EPS_DEFAULT)
- are you sure that a single zeta basis set provides a sufficient accuracy 
or can't you afford a larger basis set? For PBE, one should employ a basis 
set of at least double-zeta, maybe even triple-zeta quality.
- if you are already using smearing, you could use the actual temperature 
as the electronic temperature (seems more physical to me)
For more advanced suggestions, people more experienced in MD are open to 
jump in.
Best,
Frederick

Michela Benazzi schrieb am Freitag, 26. Juli 2024 um 16:18:24 UTC+2:

> 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.
>>
>>

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