On 3/14/2026 9:38 AM, Narayanan Namboodiri P via users wrote:
I ran the calculation initially with ibrav = 0 and system converged properly.
[...] if I used ibrav = 6, as my system is tetragonal the calculation
is not converging. Can any body suggest what may be the reason for this.
verify that the structure with ibrav=0 is the same as the one with
ibrav=6. Likely it is not
PG
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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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