Quantum Espresso-PP


by Arun Prasath
Tags: espressopp, quantum
Arun Prasath
Arun Prasath is offline
#1
Feb27-13, 03:40 AM
P: 15
What is the procedure to plot the band structure using PP directory in Quantum Espresso? Then what is the use of bands.x PWgui(Graphical User Interface)?
Phys.Org News Partner Physics news on Phys.org
How do liquid foams block sound?
When things get glassy, molecules go fractal
Chameleon crystals could enable active camouflage (w/ video)
Kholdstare
Kholdstare is offline
#2
Feb27-13, 09:38 AM
P: 390
Have you got any output file from Quantum Espresso after calculation which has raw calculation data? Probably, that files can be further used to calculate the bandstructure using as input to another executable. bands.x sounds some kind of GUI wrapper on a program which either calculates bandstructure or plots it.
Arun Prasath
Arun Prasath is offline
#3
Feb27-13, 10:18 AM
P: 15
Yes I have got output for bands.in which is present in pw.x in PWgui. But when I tried to run bands.in using Bands.x it shows an error message. The message is "Selected file is not a bands.x formatted or contains severe syntax error". How to overcome this problem.

Kholdstare
Kholdstare is offline
#4
Feb27-13, 10:49 AM
P: 390

Quantum Espresso-PP


Does this bands.in script contains bandstructure calculation information? I guess not. In that case you might have to write separate input script like band_calculate.in and specify pw.x as the input data file for next calculation.


Register to reply

Related Discussions
Questions on Quantum Espresso Math & Science Software 3
quantum espresso Atomic, Solid State, Comp. Physics 2
Quantum Espresso DFT+D General Physics 0
executing pw.x in PWSCF for quantum espresso Atomic, Solid State, Comp. Physics 1
VASP versus quantum ESPRESSO Atomic, Solid State, Comp. Physics 4