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>: > ?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 > http://pwscf.org/mailman/listinfo/pw_forum > -- ###---------> Arles V. <---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140714/9ffd1f3a/attachment.html
