[CP2K-user] [CP2K:20747] Optimization of Bulk and slab

[Hanaa Sari]

Dear All,

I am a new user of CP2K. 

I am trying to to optimize  Ru(111) bulk and  slab consisiting 4 layers. 

   When I run the input file (in attachment) the  only calculation that 
converge is that of the elementary cell . As soon as I increase  the number 
of atoms (slab) the calculation do not converge.

  Could someone please point out my mistakes?  

 knowing that I am using the version cp2k 2024.1

Thank you.

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