ABINIT Discussion Forums

Hello dear users,

i try to use calculation of elastic proprieties of CdTe in the Zinc blend phase, i used this in input file
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ntypat 2
znucl 48 52
natom 2
typat 1 2
xred 0.0 0.0 0.0
1/4 1/4 1/4

so the calculate not start; the error showed this:

after this i try to use the input like a files in lesson of elastic proprties by using this:

rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ntypat 2
znucl 48 52

natom 3
typat 1 1 2

xred 0.25 0.25 0.25
-0.25 -0.25 -0.25
0.0 0.0 0.0
so the calculate are running good and the output showed this the structure is B1 group space 225 so it's different by my structure (B3 group space 216) so the results of Rigid-atom elastic tensor showed :

1 6 1 6 -0.0162156200 0.0000000000
1 6 2 6 -0.0187848919 0.0000000000
1 6 3 6 -0.0187868101 0.0000000000
1 6 1 7 -0.0000000000 0.0000000000
1 6 2 7 -0.0000000000 0.0000000000
1 6 3 7 -0.0000000000 0.0000000000

2 6 1 6 -0.0187846098 0.0000000000
2 6 2 6 -0.0162170728 0.0000000000
2 6 3 6 -0.0187868101 0.0000000000
2 6 1 7 0.0000000000 0.0000000000
2 6 2 7 -0.0000000000 0.0000000000
2 6 3 7 -0.0000000000 0.0000000000

3 6 1 6 -0.0187846098 0.0000000000
3 6 2 6 -0.0187848919 0.0000000000
3 6 3 6 -0.0162269528 0.0000000000
3 6 1 7 0.0000000000 0.0000000000
3 6 2 7 -0.0000000000 0.0000000000
3 6 3 7 0.0000000000 0.0000000000

1 7 1 6 -0.0000000000 0.0000000000
1 7 2 6 -0.0000000000 0.0000000000
1 7 3 6 -0.0000000000 0.0000000000
1 7 1 7 0.0022569910 0.0000000000
1 7 2 7 0.0000000000 0.0000000000
1 7 3 7 0.0000000000 0.0000000000

2 7 1 6 0.0000000000 0.0000000000
2 7 2 6 -0.0000000000 0.0000000000
2 7 3 6 0.0000000000 0.0000000000
2 7 1 7 0.0000000000 0.0000000000
2 7 2 7 0.0022567392 0.0000000000
2 7 3 7 -0.0000000000 0.0000000000

3 7 1 6 0.0000000000 0.0000000000
3 7 2 6 0.0000000000 0.0000000000
3 7 3 6 0.0000000000 0.0000000000
3 7 1 7 0.0000000000 0.0000000000
3 7 2 7 -0.0000000000 0.0000000000
3 7 3 7 0.0022550264 0.0000000000

so my questions are :
- is this results of Rigid-atom elastic tensor are logical ?
- i want to try calculation by a zinc blend structure, how i do in my input file ?
- if i want to use calculation of other structures how can i modified my input files ?

thanks a lot of all users
Kind regards!