Energy difference across different versions of cp2k
samuell... at gmail.com
Mon Aug 5 17:44:57 CEST 2013
I have a file of Silica with a CO2 molecule, I have ran the same file
across 3 versions of cp2k and each yielded different energies. I am
wondering if someone can shed some light on this.
Version 2.2.275 yields an energy of -7256.2240584424
Version 2.3 yields an energy of -7256.0978611087
Version 2.4 yields an energy of -7256.1817346011
How can the same input file yield different energies? Which is correct?
Also, if you take the restart file from one version and run it in another
version, you get the opposite energies, i.e. running 2.3 in 2.2.275 yields
the energy of 2.2.275 and running 2.2.275 in 2.3 yields the energy of 2.3.
Thank you for your input,
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