[CP2K-user] [CP2K:17497] multiplicity setting

[LEI CHEN]

Hi there,

  I'm doing the MOF structure optimization using cp2k. however, I found 
that I can't set multiplicity to 1for the MOF unit cause the single MOF 
unit has odd electrons . it would cause error to ask me change 
multiplicity. but when I use 2 unit as the cell to calculate ,it show I can 
set the multiplicity to 1.and the result of multiplicity equal 1 till now 
seems more reasonable.  but since the cell enlarged, the speed goes quite 
slow. so I want to know if there is any method to set single unit 
multiplicity equal 1.  the inp file of single unit and double units is 
attached. Thanks for any help.

Sincerely,

Lei Chen 

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