[CP2K-user] [CP2K:17703] U_MINUS_J values smaller than other software

mdsimula...@gmail.com mdsimulationgroup at gmail.com
Fri Sep 16 11:55:04 UTC 2022


Hi,

I'm using DFT+U to model transition metal oxides in the GAPW method and 
I've noticed that the U_MINUS_J values I get tend to be smaller than those 
values reported in literature for software such as VASP, Quantum Espresso 
and/or abinit.  Anyone know why?

Thanks,
Frank

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