Dear all, I am new to Quantum Espresso-4.2.1, for the purpose of research on surface energy. I am working on Molybdenum. I read through Vincenzo Fiorentini 1 and M. Methfessel paper on "Extracting convergent surface energies from slab calculations". I am not sure of how the offset was obtained in the slab energy calculation.
"a constant offset of ?36800 Ry/atom was subtracted for convenience" I have calculated for Slab energies using Quantum Espresso-4.2.1. The next step is obtaining the Off Set value. This is then subtracted from the Slab Energies, which when used along with the Bulk Energies enables obtaining the Surface Energy. ? Thank you for your anticipated response. On , Omamuyovwi Akemu <omamuyovwiakemu at yahoo.com> wrote: confirm 74ae0fa90323e23ca996c4b50efa17a589c2bbc9 On Sunday, October 13, 2013 7:17 PM, "pw_forum-request at pwscf.org" <pw_forum-request at pwscf.org> wrote: Mailing list subscription confirmation notice for mailing list Pw_forum We have received a request from 196.46.245.55 for subscription of your email address, "omamuyovwiakemu at yahoo.com", to the pw_forum at pwscf.org mailing list.? To confirm that you want to be added to this mailing list, simply reply to this message, keeping the Subject: header intact.? Or visit this web page: ? ? http://pwscf.org/mailman/confirm/pw_forum/74ae0fa90323e23ca996c4b50efa17a589c2bbc9 Or include the following line -- and only the following line -- in a message to pw_forum-request at pwscf.org: ? ? confirm 74ae0fa90323e23ca996c4b50efa17a589c2bbc9 Note that simply sending a `reply' to this message should work from most mail readers, since that usually leaves the Subject: line in the right form (additional "Re:" text in the Subject: is okay). If you do not wish to be subscribed to this list, please simply disregard this message.? If you think you are being maliciously subscribed to the list, or have any other questions, send them to pw_forum-owner at pwscf.org. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131013/af57eff9/attachment.html
