[QE-users] (no subject)

[Fabrizio Cossu]

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 <malathe.zero1 at gmail.com>
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 users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200511/c7d432cb/attachment.html>