Need help in chalcopyrite structure
Posted: Fri Mar 04, 2011 1:05 pm
Hello everyone, I'm new user of Abinit, i'm working on a chalcopyrite semiconductor I-III-VI2 (CuInS2,CuAlS2, and CuGaS2)
when i introduce the atomic positions ( xred) and space groupe (122), some cartesian forces in the output file have a big value (order 10e-2) which mean that the structure is not relaxed
the xred are
xred 0 0 0
0 0.5 0.25
0.5 0.5 0
0.5 0 0.25
0.25 0.25 0.125
0.75 0.75 0.125
0.75 0.25 0.375
0.25 0.75 0.375
i think ther's a problem with this xred, If anyone can help me,
Thank you
Cordially; M.Nassim
when i introduce the atomic positions ( xred) and space groupe (122), some cartesian forces in the output file have a big value (order 10e-2) which mean that the structure is not relaxed
the xred are
xred 0 0 0
0 0.5 0.25
0.5 0.5 0
0.5 0 0.25
0.25 0.25 0.125
0.75 0.75 0.125
0.75 0.25 0.375
0.25 0.75 0.375
i think ther's a problem with this xred, If anyone can help me,
Thank you
Cordially; M.Nassim