[Pw_forum] query

[Paolo Giannozzi]

Leave a space between ATOMIC_POSITIONS and {crystal}

P.

On Tue, May 23, 2017 at 7:30 AM,  <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



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222