Alex nedo... at
Sat May 12 21:34:20 UTC 2018

Hi all,

Per my attempts to use DENSITY_FITTING 
there are a few questions:

1. Starting with which version is this feature enabled? We have an older 
(maybe 3-4 years old) cp2k install and adding


into the DFT section results in "*** INPP_ at SET: Variable $DENSITY_FITTING 
not defined " So, I am either using a version that does not recognize it, 
or each keyword within DENSITY_FITTING needs to be defined (though there 
are defaults for all of them).

2. In case each keyword does need to be defined, can anyone suggest useful 
tweaks beyond defaults? The system is molybdenum disulfide, PBE, GPW, GTH 
potentials, DZVP-MOLOPT-SR basis sets.

Thank you,


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