[QE-users] Software and Tutorials Input for Surface Calculation

[Will DeBenedetti]

I would consider at the atomic simulation environment: https://wiki.fysik.dtu.dk/ase/index.html

You can easily build surfaces with a number of built in modules: https://wiki.fysik.dtu.dk/ase/ase/build/surface.html

It is a python package, installs with one command, and freely available. Bonus: you can also use pw.x as a calculator for it.

Will DeBenedetti
Cornell University

On Aug 12, 2019, at 2:14 AM, Rajesh Raju <R.Raju at bham.ac.uk<mailto:R.Raju at bham.ac.uk>> wrote:


Hi,


Is there any software preferably unpaid  which will cleave the different surfaces from the bulk automatically. As far as I know, we have to manual rotation and do mathematical manipulation if we use VESTA.


If I am wrong please correct me.

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