[QE-users] incorrect lattice parameter for tetragonal Ca-pv

[Pooja Vyas]

Dear users,

I have a small query regarding a vc-relax calculation of CaSiO3 I4/mcm
phase. I took the atomic positions of the structure from
https://www.researchgate.net/publication/237794899_Ab_initio_molecular_dynamics_study_of_CaSiO3_perovskite_at_PT_conditions_of_Earth's_lower_mantle
and prepared a vc-relax input file attached below. On opening output of
this vc-relax in VESTA, the lattice constants a, b, and c, all show the
same value. But that isn't true. a and c must be different for this
structure as you can see in the above publication. Can anyone please help
me know why am I getting a=c? Necessary files are attached below.
Thanks. Regards.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211209/4119cf86/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: relax.in
Type: application/octet-stream
Size: 793 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211209/4119cf86/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: relax.out
Type: application/octet-stream
Size: 147781 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211209/4119cf86/attachment-0001.obj>