[CP2K-user] [CP2K:19253] Problems related to CP2K applying periodic electric fields

ran xiong xiongran53 at gmail.com
Thu Sep 14 07:07:16 UTC 2023


Hi everyone, I am new to cp2k and I have a few questions I would like to 
get your help. I am using the molecular dynamics module of CP2K and 
applying periodic electric fields to the system. I want to know how the 
electric field affects the magnitude of the resulting potential energy? Why 
is the potential energy obtained by continuing molecular dynamics with the 
restart file under the same electric field very different from the previous 
ratio? What energy does potential energy specifically contain? And when I 
use a large electric field value, I get a warning of electric field 
anomalies, can my simulation still be used in this case?How can I know the 
specific electric field change value of molecular dynamics?Below are 
screenshots of my two input files, potential energy change values and 
warnings of electric field anomalies.[image: potential energy.png][image: 
warning.png]

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