[Pw_forum] query

Pietro Delugas pdelugas at sissa.it
Fri Jul 28 09:47:06 CEST 2017

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}


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.
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