alloy material
Posted: Tue Feb 02, 2016 3:31 pm
Dear Abinit users 
Hello,
I used calculation of CdZnTe alloy material by using LDA approximation and PAW calculation but calculation in Znic blend structure. so, for x=0.5 between Cd & Zn i take Cd ( 2 atoms), Zn (2 atoms) and Te (4 atoms). for that, i take rprim & xred : [
rprim 1/2 1/2 0
-1/2 1/2 0
0 0 1
xred 0.0 0.0 0.0
0.5 0.5 0.5
0.0 1/2 1/4
1/2 1 3/4]
Finally this calculation don't start i didn't find where is the problem ?
My input files is here,
thanks a lot all members
kind regards!
M.Hocine TEDJINI
Hello,
I used calculation of CdZnTe alloy material by using LDA approximation and PAW calculation but calculation in Znic blend structure. so, for x=0.5 between Cd & Zn i take Cd ( 2 atoms), Zn (2 atoms) and Te (4 atoms). for that, i take rprim & xred : [
rprim 1/2 1/2 0
-1/2 1/2 0
0 0 1
xred 0.0 0.0 0.0
0.5 0.5 0.5
0.0 1/2 1/4
1/2 1 3/4]
Finally this calculation don't start i didn't find where is the problem ?
My input files is here,
thanks a lot all members
kind regards!
M.Hocine TEDJINI