QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hzkvictory on March 15, 2013, 10:20

Title: how to export molecule configuration in cube file ?
Post by: hzkvictory on March 15, 2013, 10:20

In order to visualize electron density in Vesta, electron density was export in *.cub file.
When related molecule configuration was export in *.cif or *. xyz file, it did not fit the *.cub file.
the combination of electron density and molecule configuration are well in Virtual Nanolab as follow
(http://C:\Users\Administrator\Desktop\atk.jpg)
But in Vesta, I get only this
(http://C:\Users\Administrator\Desktop\vesta.jpg)

How to deal with it?

Title: Re: how to export molecule configuration in cube file ?
Post by: Anders Blom on March 15, 2013, 15:40

It's a bit unclear where the origin is, but the thing that comes to mind immediately is that the cube file is exported with the grid elements in Bohr, while the XYZ has coordinates in Angstrom. That should however perhaps give a much larger shift, a factor 2 basically, but you can check if it solves anything to convert the coordinates.