My calculation didn't converge. Help. Tanks

Sergey Chulkov sergeya... at
Wed Mar 9 17:16:25 UTC 2016

Dear Josué,

I think you need to correct your molecular structure, because your 
molecular system (NH4..NH3) is definitely not an ammonia dimer. In order to 
make your calculation faster I would also suggest you to reduce the size of 
your unit cell as well as to disable CP2K debug tracing.


On Wednesday, March 9, 2016 at 9:47:23 AM UTC, 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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