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, [email protected] 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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