[CP2K-user] [CP2K:20248] Dipole error with liquid metal system: "Berry phase moments for non uniform MOs' occupation numbers not implemented"

[Michela Benazzi]

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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