[CP2K-user] Unable to reproduce results of geometry optimisation (PM3) calculations

Julien Sindt j-s... at hotmail.co.uk
Mon Jan 13 11:14:56 UTC 2020

Hey Xin Wu,

My name is Julien and I'm a colleague of Salome's (hence I am answering on 
her behalf).

Thank you for your suggestions -- your first suggestion is correct and is 
the source of the discrepancy in the results for our runs and those from 
the Gaussian tutorial. Both of us come from a classical MD background and 
hadn't considered *not* running with periodic boundary conditions...

For good measure, I also tried your other suggestions -- they had little to 
no effect on the energy differences.

Thanks again for solving this,
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