Here is the problem I faced during the usage of this script. So, I tried to generate some simple transition pathway with a small number of atoms in the unit cell and chose ZnO structures diamond-like and lonsdaleite-like ZnO. The geometries were taken from MaterialsProject and assigned as mp-1986 and mp-2133 – both structures are attached below.
So, I ran the script with default parameters, like
p2ptrans -I mp-1986.vasp -F mp-2133.vasp -o 1986_2133
and the resulting trajectory is very weird – initial and final structures have totally wrong geometry (see screenshots below).
This problem is happening on any kind of system (Linux and macOS) and on any kind of script version above 2.0.0.
So, I have attached all the necessary files below and if you need some more info – let me know.
As far as I understand, this weird bug is easy to fix.
[bug_p2ptrans.zip](https://github.com/ftherrien/p2ptrans/files/9241749/bug_p2ptrans.zip)
Here is the problem I faced during the usage of this script. So, I tried to generate some simple transition pathway with a small number of atoms in the unit cell and chose ZnO structures diamond-like and lonsdaleite-like ZnO. The geometries were taken from MaterialsProject and assigned as mp-1986 and mp-2133 – both structures are attached below.
So, I ran the script with default parameters, like
p2ptrans -I mp-1986.vasp -F mp-2133.vasp -o 1986_2133and the resulting trajectory is very weird – initial and final structures have totally wrong geometry (see screenshots below).
This problem is happening on any kind of system (Linux and macOS) and on any kind of script version above 2.0.0.
So, I have attached all the necessary files below and if you need some more info – let me know.
As far as I understand, this weird bug is easy to fix.
[bug_p2ptrans.zip](https://github.com/ftherrien/p2ptrans/files/9241749/bug_p2ptrans.zip)