[Pw_forum] Requesting for structural details

[Kondaiah Samudrala]

Dear All,

I am working on layered type material which crystallizes in rhombohedral
structure with space group 166 ( ibrav =5). In the i/p file for VC-Relax, i
used the lattice parameters and angle as  celldm(1)=7.4870 and
celldm(4)=0.586005.

In the first step of the of the o/p file shows the basis vectors as
0.454970 -0.262677 0.850884
0.000000 0.525354 0.850884
-0.4504970 -0.262677 0.850884

After completing the VC-Relax i got the basis vectors as


CELL-PARAMETERS ( alat=7.4870)
0.441119855 -0.254680667 0.78874941
0.00000000   0.509361335 0.78874941
-0.441119855 -0.254680667 0.78874941

  with this o/p values, how can i calculate lattice vector and angle for my
material ( For orthorhombic and tetragonal structures i calculated lattice
parametrs successfully but i am not able to do this structure ).


i am requesting your favorable reply.

with regards
S.Appalakondaiah
PhD Scholar
University of Hyderabad
Hyderabad
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120129/42fa564a/attachment.html>