[QE-users] Regarding supercell

Pooja Vyas poojavyas1251995 at gmail.com
Sat Jan 18 07:12:32 CET 2020


Respected sir/madam,
Referring a paper on calculation of energy with vacancy in CaO, I want to
re-calculate the energy with the same number of atoms used in the paper.
They have 36 atoms in their supercell, 3 x 3 x 2 monk horst pack grid. From
this information, is it possible to know what could be the value of n, in n
x n x n supercell and what could be the initial number of atomic positions
defined?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200118/1875fa6f/attachment.html>


More information about the users mailing list