[CP2K-user] The charged box in CP2K

ningz... at gmail.com ningz... at gmail.com
Thu Feb 21 03:16:01 UTC 2019


Hi all,
  Now I need to calculate the charged ion in CP2K to obtain the IP of 
element. I need to calculate the Fe+ and Fe2+. These are just isolated ion. 
But the box is not neutral. How can we calculate the charged ion in CP2K?
  With my best regards,
  Zhi 
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