[CP2K-user] [CP2K:17112] Question about poisson solver in cp2k

Alex Brown alexbrowndude74 at gmail.com
Fri Jun 10 03:21:09 UTC 2022


Dear all,

I have a very naive question about poisson solver section below in cp2k. In 
some cp2k examples files I see this section included, but in some I don't. 
What does this section do in the calculations? Should I include this 
section or not in my input file? Does it affect results in any way? I did a 
test run with and without this section and the system energy changed by a 
small 1.9kJ/mol. I run periodic calculations and set PERIODIC XYZ in CELL 
section.

    &POISSON
       PERIODIC XYZ
       POISSON_SOLVER PERIODIC
    &END POISSON

Looking forward to the reply.

Best,
Alex

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