[CP2K-user] [CP2K:20252] Re: Dipole error with liquid metal system: "Berry phase moments for non uniform MOs' occupation numbers not implemented"

[Michela Benazzi]

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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