[Pw_forum] single atom calculations

Samin, Adib J. samin.2 at buckeyemail.osu.edu
Tue Jul 15 00:01:24 CEST 2014

?Dear Quantum Espresso users,

Is it possible to use Quantum Espresso to calculate the properties of a single atom from a certain element?

It is my understanding that periodic boundary conditions need to be imposed.

Would it be possible to create a sufficiently large unit cell containing a single atom of the desired element?

Any clarifications on this issue would be greatly appreciated.


Adib Samin

Adib Samin

Graduate Fellow

The Department of Aerospace and Mechanical Engineering

The Ohio State University

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