Modeling a system with an odd number of electrons

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Ray Schireman

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Oct 21, 2021, 2:45:31 PMOct 21
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Good afternoon,

I am attempting to model an organic system with QS (cp2k version 9) with DZVP-GTH-BLYP as the basis set on all atoms and GTH-BLYP as the potential for all atoms. I get the following error:

"Use the LSD option for an odd number of electrons"

When I use the LSD option in the DFT input section, the error goes away but the SCF loop doesn't converge well. Is this due to my choice of basis set and potential? If so, are there any recommendations on what basis set and potential to use? I apologize if this is a bad question, I've only been using cp2k for a little while now and I've never encountered this problem. I've attached all my files to this message as well.

Thanks for your time,
Ray


output_TB-IH.out
output_LSD.out
TB-IH.inp

Krack Matthias (PSI)

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Oct 22, 2021, 4:19:17 AMOct 22
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Hi Ray

 

I suggest to check the atomic coordinates of your system. It seems that there are some very short interatomic distances between hydrogen atoms.

 

Best

 

Matthias

 

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