BAND calculation and cell parameters

Massimo Delle Piane massimo.d... at gmail.com
Tue Sep 3 16:06:44 CEST 2013


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.
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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