[Pw_forum] XX and YY component in stress matrix are not same for body centred tetragonal structure

mayank gupta mayankaditya at gmail.com
Sun Jul 10 17:20:48 CEST 2011


Dear All


I am doing total energy calculation of body centered tetragonal
structure. but I am not getting the same stress along a and b
direction ( XX and YY component in stress matrix). I have given the
atomic position in angstrom. relaxed the structure but still i didn't
get the symmetry in stress.
Thanks in advance
-- 
Mayank

BHABHA ATOMIC RESEARCH CENTER
MUMBAI, INDIA
Office:  022-25595606
Home: 9920397437 / 9869834437


More information about the Pw_forum mailing list