[CP2K-user] [CP2K:20249] Re: Dipole error with liquid metal system: "Berry phase moments for non uniform MOs' occupation numbers not implemented"

[Marcella Iannuzzi]

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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