[CP2K-user] QM geometry optimisation on a Transition Metal (Fe2+)

salo...@gmail.com salome.l... at gmail.com
Wed Mar 24 13:29:01 UTC 2021

Dear all, 

I am trying to run a very simple QM geometry optimisation on a toy system 
that includes 91 atoms and 5 atomic kinds (H,C,N,O, Fe2+). The simulation 
seems to start OK but ends abruptly after starting the QuickStep 
calculation. the last line of the simulation is "No outer SCF", I have no 
other error message. 

I am a CP2K newcomer and it is the first time I run a system with a 
transition metal. Could you help me sort out what I am doing wrong?

Best regards, 


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