Dear Malathe, isn't CoP orthorhombic? In that case, I'd use ibrav=8, specify celldm(1-3) then place the atoms as Co 0 0 0 P .5 .5 .5
On Sun, 10 May 2020 at 23:42, Malathe Khalil <[email protected]> wrote: > 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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