[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 Mar 18 21:02:39 UTC 2020


 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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