[QE-users] Issue for convergence in ibrav = 6

[Paolo Giannozzi]

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
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216