[Pw_forum] query

aprateek at iisermohali.ac.in aprateek at iisermohali.ac.in
Tue May 23 07:30:34 CEST 2017


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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