Re: [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 
wrote:

> 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 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@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
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[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 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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users