[QE-users] (no subject)

[Malathe Khalil]

Greetings
I am trying to optimize CoP (B31) orthorhombic unit cell with the following
specifications :
https://materialsproject.org/materials/mp-22270/
Hermann Mauguin <http://img.chem.ucl.ac.uk/sgp/large/062az1.htm>Pnma [62]
Point Group
mmm
Hall
-P 2ac 2n
I checked this link but I didn't find the suitable ibrav option
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm199
Ibrav =0 broke the symmetry of the lattice

Please advise

Thanks
Malathe
MSc in Materials science and engineering
Khalifa University
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