[QE-users] VC - Relax calculation for tetragonal

[Pooja Vyas]

Dear users,
I tried to perform a vc-relax calculation for the tetragonal phase of
CaSiO3, to obtain equilibrium parameters and attain zero pressure. Attached
below is my input file and the end part of the output of vc-relax
calculation. Please have a look at the optimized cell-parameters matrix.
The non-diagonal elements of the matrix are non zero. At the end, for scf
calculation I did obtain zero pressure (0.89 kBar). But how do I calculate
optimized lattice parameters if I have non zero off diagonal elements. Is
anything wrong with my output? Does my input look fine for CaSiO3
tetragonal structure? I have also performed vc-relax for cubic and
orthorhombic phase of CaSiO3, but there the cell-parameters matrix obtained
had zero diagonal elements.
Thanks.
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