[Pw_forum] single atom calculations

[Samin, Adib J.]

?Thank you for your response.



Adib Samin

Graduate Fellow

The Ohio State University





________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Arles V. Gil Rebaza <arvifis at gmail.com>
Sent: Monday, July 14, 2014 6:28 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] single atom calculations


Dear Adib

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

yes

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?

Yes, you must to use an enough big cubic cell, and may be you should read the tag "assume_isolated" in the  QE manual.


Best


PhD. Arles V. Gil Rebaza

IFLP - Argentina


2014-07-14 19:01 GMT-03:00 Samin, Adib J. <samin.2 at buckeyemail.osu.edu<mailto:samin.2 at buckeyemail.osu.edu>>:

?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.


Thanks,

Adib Samin


Adib Samin

Graduate Fellow

The Department of Aerospace and Mechanical Engineering

The Ohio State University





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