In my experience, "huge number of bonds" == "your structure is wrong"
Paolo
On 3/14/25 09:25, Ms. Chandrika K. via users wrote:
Hi all,
When visualising the supercell of tetragonal BaTiO₃ using Xcrysden, I am
receiving a warning message stating "Huge number of bonds." I have
cross-verified the lattice parameters, performed vc-relax, and used the
optimised cell parameters and atomic coordinates, but the warning persists.
Any guidance on this issue would be of great help.
Regards
Chandrika
Research Scholar
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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The Quantum ESPRESSO Foundation stands in solidarity with all civilians
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