Re: [QE-users] (no subject)

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 wrote: > Greetings > I am trying to optimize CoP (B31) orthorhombic unit cell with the > following specifications :

[QE-users] (no subject)

Greetings I am trying to optimize CoP (B31) orthorhombic unit cell with the following specifications : https://materialsproject.org/materials/mp-22270/ Hermann Mauguin Pnma [62] Point Group mmm Hall -P 2ac 2n I checked this link but I didn't find the