[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.
The Department of Aerospace and Mechanical Engineering
The Ohio State University
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