[CP2K-user] Different values of "Total energy"  and " ENERGY| Total FORCE_EVAL" for a QS-DFT cal with no smearing.

Unmesh Mondal unmesh... at students.iiserpune.ac.in
Wed Apr 8 17:22:17 UTC 2020

Thank you for the detailed explanation. 


On Thursday, March 19, 2020 at 2:32:40 AM UTC+5:30, Unmesh Mondal wrote:
>  Dear Cp2k users,
> For a DFT calculation with no smearing, we expect the "Total energy"  and 
> " ENERGY| Total FORCE_EVAL" to be same, as mentioned in 
> https://www.cp2k.org/howto:static_calculation
> But, for a PIGLET MD simulation where cp2k is the client and i-pi(
> http://ipi-code.org/) is the host, I find the above two quantities to be 
> different for a particular scf step. Attached is the output(pimd_gle_4.out: 
> line number: 8442) where I find this anomaly.
> (The job script fires multiple instances of the cp2k executable with each 
> running on separate node.)
> What can be the reason for such an anomaly?
> How to address the anomaly?
> Also, attaching the cp2k input(in.cp2k) for the same. 
> Thanks 
> Unmesh Mondal
> IISER Pune. India
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