<div dir="ltr"><div dir="ltr"><div>Dear users,</div><div><br></div><div>I have a small query regarding a vc-relax calculation of
CaSiO3 I4/mcm phase. I took the atomic positions of the structure from <a href="https://www.researchgate.net/publication/237794899_Ab_initio_molecular_dynamics_study_of_CaSiO3_perovskite_at_PT_conditions_of_Earth's_lower_mantle" target="_blank">https://www.researchgate.net/publication/237794899_Ab_initio_molecular_dynamics_study_of_CaSiO3_perovskite_at_PT_conditions_of_Earth's_lower_mantle</a> <br></div><div>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.</div><div>Thanks. Regards.<div class="gmail-adL"><br></div></div><div class="gmail-adL"><br><br></div></div></div>