[CP2K-user] [CP2K:18807] energy from GEO_OPT job does not equal ENERGY job?

Aaron Ledray aaronledray at gmail.com
Fri May 12 15:09:30 UTC 2023


I'm trying to run a DFT calculation for a porphyrin bound to a small 
molecule and compare energy to that of the unbound porphyrin state and the 
small molecule alone: 

One thing I am wondering is if it is necessary to perform an *energy*  job 
after the *geo_opt* job, or if I can use the total force_eval energy from 
the final optimized structure of *geo_opt* as my energy evaluation? 

I am finding that the energy I am getting at the end of *geo_opt *jobs are 
consistently different by about ~0.05 a.u. from *energy* jobs of the same 
molecule (the small-molecule bound state), with the geo_opt being lower in 
energy. Is this expected, is there something I'm not considering?

I've attached my input files. Energy.inp runs from the restart file made by 

Thank you kindly,

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