Hello,
there is a little program called "scan_ibrav.x" in the QE distribution.
Run it interactiveluy and give it your ibrav=0 structure and it'll find
oit the correct valeus for ibrav=6 (if it is possible). It will also
warn you if there is a rotation or a change of axis order involved,
which you may have to fix by hand.
hth
On 14/03/2026 09:38, Narayanan Namboodiri P via users wrote:
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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