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

Narayanan Namboodiri P narayanan.n at srmap.edu.in
Sat Mar 14 09:38:12 CET 2026


Dear users,


             I am using QE to run my calculation. I ran the calculation
initially with ibrav = 0 and system converged properly. But for the same
value, if I used ibrav = 6, as my system is tetragonal the calculation is
not converging. Can any body suggets what may be the reason for this.

/
&SYSTEM
    ibrav=  6,
    celldm(1) = 7.3510633312,
    celldm(3) = 2.4481070291,
Thanking you in advance

with regards

Narayanan.
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