Hi,
The struct file that I used is attached. For my purpose, the size of
the unit cell was large enough to avoid spurious interactions between
neighbouring cells. Note that a, b and c are different in order to avoid
to high symmetry.
F. Tran
On Mon, 29 Dec 2014, Muhammad Sajjad wrote:
Dear
Dear wien2k's users
as Rocquefelet said
To conclude, when I use LDA+U or GGA+U, I always consider a set of
properties. I choose the Ueff value to reproduce one property and then I
use this Ueff value to predict the others. For sure it can be
problematic in some cases but it works quite nicely
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