Author Topic: Importing from output Quantum Espresso  (Read 6545 times)

0 Members and 1 Guest are viewing this topic.

Offline HIMANI

  • Heavy QuantumATK user
  • ***
  • Posts: 67
  • Country: in
  • Reputation: 0
    • View Profile
Importing from output Quantum Espresso
« on: August 10, 2016, 14:38 »
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

Offline HIMANI

  • Heavy QuantumATK user
  • ***
  • Posts: 67
  • Country: in
  • Reputation: 0
    • View Profile
Re: Importing from output Quantum Espresso
« Reply #1 on: August 12, 2016, 08:04 »
Please help me.

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5565
  • Country: dk
  • Reputation: 93
    • View Profile
    • QuantumATK at Synopsys
Re: Importing from output Quantum Espresso
« Reply #2 on: August 12, 2016, 10:53 »
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.

Offline HIMANI

  • Heavy QuantumATK user
  • ***
  • Posts: 67
  • Country: in
  • Reputation: 0
    • View Profile
Re: Importing from output Quantum Espresso
« Reply #3 on: August 17, 2016, 13:49 »
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.

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5565
  • Country: dk
  • Reputation: 93
    • View Profile
    • QuantumATK at Synopsys
Re: Importing from output Quantum Espresso
« Reply #4 on: August 17, 2016, 15:00 »
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