Dear All,
I have taken the following atomic positions of primitive cell
for anatase from pwscf forum.
ibrav = 7
A choice of cartesian coordinates for measured values:
Ti (0,0,0)
Ti (0,a/2,c/4)
O (0,0,-uc)
O (0,0,+uc)
O (0,a/2,c/4-uc)
O (0,a/2,c/4+uc)
I need to know the wyckoff position for the primitive cell of anatase and
how to get it from conventional cell space group I41/amd.
Thanks
With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
