[Pw_forum] confirm 74ae0fa90323e23ca996c4b50efa17a589c2bbc9

[Omamuyovwi Akemu]

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:
 
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