[CP2K-user] Difficulties with Cell optimization

Lucas Bandeira bandeir... at gmail.com
Thu Mar 26 18:15:56 UTC 2020


Dear CP2K Community,

I'm performing cell optimization for a gold slab varying the basis sets 
used. The system is composed by 72 Au atoms. the basis I'm using are DZVP, 
TZVP and TZV2P all of them are MOLOPT. In the output, the message I get 
after some optimization iterations is "run CONVERGED", but I suppose the 
default message is "GEOMETRY OPTIMIZATION COMPLETED". What is the 
difference between them? Something went awry with my simulation? Moreover, 
not all the four convergence criteria were satisfied at the last 
convergence cycle. 

More exactly the message printed is:

  ***********************************************
 * Specific L-BFGS convergence criteria
 * WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR
 * satisfied .... run CONVERGED!
 ***********************************************

I hope you can help me.

Sincerely yours,

Lucas Bandeira
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