[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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