THG

[claudio]

Dear Sanoj

sorry I do not agree with you, I use QE 7.3 and when I set a ibrav/=0 in the output I get something like

celldm(1)= 6.015395 celldm(2)= 0.000000 celldm(3)= 7.435501
celldm(4)= 7.435501 celldm(5)= 7.435501 celldm(6)= 7.435501

crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 7.435501 )

reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.134490 )

this is exactly the cell. If you multiply the crystal axes for alat [ celldm(1)]
they are your new unit cell.
let me know what you get
Claudio

[sanoj]

Dear Sanoj

sorry I do not agree with you, I use QE 7.3 and when I set a ibrav/=0 in the output I get something like

celldm(1)= 6.015395 celldm(2)= 0.000000 celldm(3)= 7.435501
celldm(4)= 7.435501 celldm(5)= 7.435501 celldm(6)= 7.435501

Dear Claudio,

Sorry for the late response. I 100% agree with you that QE 7.3 prints the cell parameter. I think I misunderstood earlier. I can take the cell parameter but I cannot set ibrav=0 as I don't have the coordinates of all the atomic position in the unit cell. With ibrav/=0, QE does not output the full unit cell atomic position (It only prints lattice symmetry atomic position).

I have attached the input file for your reference.

Best,
Sanoj