Hello,
I am running WIEN versions 13 14.2 on a machine of type amd64 on Debian,
ifort, mkl. The purpose of my calculations is to get the EFGs. I am running the
case LiNbO3.struct (see attachment) using default settings except for the rkmax
which is changed from 7.0 to 5.5 and k-points 1000,
You structure is very, very wrong -- you have Li-O distances of 0.8
Angstroms.
This may not explain everything, but correcting this is important.
I very strongly suggest using a viewer to look at the atomic structure you
have input, it avoids many problems.
On Mon, Jun 29, 2015 at 12:16 PM,
ferroelectric LiNbO3 (R spacegroup - 161 R3c) [
http://arxiv.org/abs/cond-mat/9902274v1 ]
Hexagonal Coordinates : Rhombohedral Coordinates*
Nb (0,0,0) : (0,0,0)
Li (0,0,0.28): (0.28,0.28,0.28)
O(0.049,0.346,0.067) :
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