[CP2K:4599] BAND calculation and cell parameters

Teodoro Laino teodor... at gmail.com
Tue Sep 3 20:15:56 CEST 2013


On Sep 3, 2013, at 4:06 PM, Massimo Delle Piane <massimo.d... at gmail.com> wrote:

> Good morning everyone,
>  
> I'm trying to run my first NEB calculation with CP2K. However, I'm not sure if the kind of calculation I want to run is actually possible... The process I'm studying is a sort of phase transition in solid state: I start from a bulk unit cell and I finish with another bulk unit cell with a group of atoms rotated by a given angle. The problem is that the cell parameters change in the process.
not possible.

> How can I simulate this path with CP2K? In all the sample input files I've found, cell parameters are only written in the SUBSYS section, together with the coordinates of the starting point. Then, in the BAND section, only the xyz of the images are included, therefore I suppose they all share the same cell of the first point. Is there a way to do a NEB calculation with, let's say, 12 images, adding the starting and finishing points with different unit cells, then allowing CP2K to create the remaining images by interpolation (also interpolating the cell parameters) and then optimizing the bands? As far as I know, this thing is possible with VASP.
> Thanks,
>  
> Massimo
>  
> 
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