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.
tetragonal_relax.in
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