[CP2K-user] [CP2K:20291] Re: Dipole error with liquid metal system: "Berry phase moments for non uniform MOs' occupation numbers not implemented"

[Michela Benazzi]

Nevermind, I was actually looking at the wrong time. My apologies. I still 
have the issue with the timeout error after 4 hours. It did compute many 
more MD steps, so I hope I am getting closer to the root of the problem.
On Monday, June 10, 2024 at 3:08:08 PM UTC-4 Michela Benazzi wrote:

> Hello everyone, I was just hoping to post an update. 
>
> After trying all of the following and more and seeing minor/no 
> improvements:
>
> - lowering MIXING ALPHA (sped up convergence times)
> - changing electronic temperature
> - switching from CP2K v. 6.1.0 to the newest container available
> - testing out ASPC, PS, previous wave function extrapolators
> - 2 vs 3 extrapolation order
> - GAPW method
> - changing CSVR TIMECON value
>
> My issue was actually my particle density! I was operating with a system 
> 6x less dense than liquid aluminum, essentially a metal gas (just calling 
> it for the laughs!). I decreased my unit cell dimensions and adjusted the 
> number density - my MD job has been running for over 4 h (~5 h at the 
> moment now) and has computed many more MD steps than usual (currently at 
> #40, while it would normally crash after 4 h at step #10).
>
> Thank you everyone for all the help! I learned a lot of useful literature 
> in the process, and I feel like my understanding of CP2K got better.
>
> Michela
> On Wednesday, May 29, 2024 at 9:27:25 AM UTC-4 Michela Benazzi wrote:
>
>> Hello Marcella, thank you so much for your thorough response!!
>>
>> I do not get any error message when my calculations stop without 
>> PRINT_LEVEL HIGH - there is just a line at the end of the output saying 
>> that the job timed out. At first, I thought that the issue might be on the 
>> computing side, but it's not. I was able to run other jobs (Al + methanol, 
>> instead of Al + CO2) for the runtime that I allocated, and I was using the 
>> same bash file settings, same basis sets for the same elements, same 
>> smearing temperature, etc. The only thing that changed were the coordinates 
>> and the # ADDED_MOs. 
>>
>> Could you explain what you mean by 'previous wavefunction' (regarding 
>> diagonalization)?
>>
>> I might respond to this thread again once I try changing other parameters 
>> - grazie!
>>
>> Michela
>> On Wednesday, May 29, 2024 at 3:52:37 AM UTC-4 Marcella Iannuzzi wrote:
>>
>>> Dear Michela,
>>>
>>> The dipole moment error  is triggered by the PRINT_LEVEL HIGH 
>>> The calculation of the dipole moment is not  explicitly requested in the 
>>> input, but it is activated by the PRINT_LEVEL HIGH 
>>> Though, it is correct that the Berry phase approach cannot be applied to 
>>> MOS with different occupation numbers.
>>>
>>> This does not explain what happens when the calculation stops without 
>>> PRINT_LEVEL HIGH . 
>>> Do you have an error message in that case too. 
>>>
>>> Just a few more comments concerning the computational settings. 
>>> The convergence of the SCF is very slow. Probably it could be improved 
>>> adjusting some parameters, first of all reducing the mixing  parameter 
>>> ALPHA (e.g. 0.005), but also  considering smearing temperature, 
>>> EPS_DEFAULT,  number of added mos and maybe cutoff.
>>> You should also consider to use more accurate basis sets and VdW 
>>> corrections. 
>>> When running MD with diagonalization, the ASPC extrapolator is a bad 
>>> choice, better use the previous wave function , 
>>>
>>> Regards 
>>> Marcella
>>>
>>>
>>> On Wednesday, May 29, 2024 at 12:06:05 AM UTC+2 bnzmi... at gmail.com 
>>> wrote:
>>>
>>>> Hello everyone,
>>>>
>>>> I am using CP2K 6.1.0 (the cluster I have access to is not updated). My 
>>>> MD jobs have been timing out after 4 hours despite the CPU time allocation 
>>>> I specify (24 h). Other files run normally, so I am pretty sure that the 
>>>> issue is due to my input file. 
>>>>
>>>> I tried adding PRINT_LEVEL HIGH to get more information on the issue, 
>>>> and this is what comes up: Berry phase moments for non uniform MOs' 
>>>> occupation numbers not implemented. SCF converged successfully, and I am 
>>>> not sure if the issue is ADDED_MOs (I went by 20% of all available MOs), or 
>>>> if it intrinsic to SMEAR, which I need because I have a metallic system.
>>>>
>>>> Please kindly refer to my attached input and output for more 
>>>> information. I would genuinely appreciate the help - this has been a 
>>>> roadblock for some time! Thank you very much and have a nice day,
>>>>
>>>> Michela
>>>>
>>>

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