?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 <[email protected]> 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 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- ###---------> Arles V. <---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140715/83c35962/attachment.html
