My calculation didn't converge. Help. Tanks

huan... at huan... at
Thu Mar 10 09:29:14 UTC 2016

Dear Josué,

I checked your new input and output files.

1) you do not have the &MOTION section and &GEO_OPT subsection in your 
input file.
Please check the CP2K manual 

2) In your new output file, the following lines indicated the error.

 *** ERROR in read_atomic_kind (MODULE atomic_kind_types) ***

 *** No &KIND section was possible to associate to the atomic kind <N>.   
 *** The KIND section were also scanned for the corresponding element <N> 
 *** and for the DEFAULT section but no match was found. Check your input 
 *** file!                                                                 

 *** Program stopped at line number 1954 of MODULE atomic_kind_types ***

Hope those information will help you. 

Good luck


On Wednesday, March 9, 2016 at 11:47:23 AM UTC+2, josué Maya wrote:
> Hi. I am beginner in cp2k. I am running a geometry optimization of ammonia 
> dimer. My calculation didn't converge. Help. Tanks
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