Importing from output Quantum Espresso

[HIMANI]

Hello Sir,
I have simulated band structure of MoS2 in quantum espresso and want to see the output in Quantum wise. But when I import the output file for band structure it is not plotting band structure on symmetry points specified by me in the input file but on the default symmetry points G, X. Kindly help me with this as I want the plot on the specified symmetry points.
I have attached band structure input and output files and also the data file having necessary information.

Regards,
Himani Mishra
Research Scholar
IIIT Allahabad

[HIMANI]

Please help me.

[Anders Blom]

Your input file uses ibrav=0 which means the cell is not treated explicitly as hexagonal, but rather a general shape. Therefore ATK doesn't recognize the symmetry points of the hexagonal lattice. Use ibrav=4 instead.

In case you are using VNL 2015, there are actually several small problems with the QE interface, which have been fixed in the 2016 version, so I strongly recommend using that version instead.

[HIMANI]

Hello sir,
I have tried to give ibrav=4 in my script but it is producing this error:
Error in routine cell_base_init (2):
redundant data for cell parameters

Actually for using ibrav=4 I need to specify a parameter celldm(3) and I need to remove the cell parameter card which will change my crystal structure. Kindly help me with this.

[Anders Blom]

You should go back to the Builder in VNL, ensure the lattice type is Hexagonal (Bulk Tools>Lattice parameters), then when you export the .in file, it will use ibrav=4