[Pw_forum] query

[Pietro Delugas]

in your input you set ATOMIC_POSITIONS(crystal) but if I have understood 
well your coordinates are cartesian in angstrom.

In this case you should set ATOMIC_POSITION{angstrom}

Pietro

On 23/05/2017 07:30, aprateek at iisermohali.ac.in wrote:
> Hi,
> I am trying to run bandstructure calculation for phosphorene sheet using
> Quantum Espresso,
>
>
> Phosphorene has orthorhomic lattice space group =4 So as per QE manual i
> kept ibrav=4
>
> a=3.3136A, b=10.478A, c=4.3763A
>
> and four P atoms of unit cell only in Angstroms
>
>
> But it showing error in reading atomic positions. So, kindly check the
> attached input and output file and suggest.
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170728/3d2f0c10/attachment.html>