MgCl2 Cell Optimization

[Yogesh J]

I am new to cp2k and planning to use it due to its speed. I am trying to optimize MgCl2 bulk structure. For some reason, Mg assumes planner coordination upon optimization. I have played with different basis sets, potentials, symmetry .. but nothing it helping. Please find the inputs and optimized structure here.

Thanks for your help,

Yogesh

[Marcella Iannuzzi]

Have a look at  this conversation:

https://groups.google.com/g/cp2k/c/bF5vahKV7mU/m/Z7J2ZzjXBAAJ

Regards

Marcella