Dear Vishad,
Thank you very much for your quick reply.
Could you please provide a bit more detail on what you meant by “One is
crystal, the other is cartesian”?
Let me restate my situation for clarity.
In my band-structure input (pw.scf.bands.in, calculation = 'bands') for
a 2-D material with ibrav = 8, I specify the k-path in crystal
coordinates:
K_POINTS crystal_b
5
0.00 0.00 0.00 10 !G
0.50 0.00 0.00 10 !X
0.50 0.50 0.00 10 !C
0.00 0.50 0.00 10 !Y
0.00 0.00 0.00 10 !G
After running this SCF/bands calculation and then bands.x with
&bands
prefix = 'A'
filband = 'B.dat'
lsym = .false.
/
the bands.x output lists:
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
--> G
high-symmetry point: 0.5000 0.0000 0.0000 x coordinate 0.5000
--> X
high-symmetry point: 0.5000 1.7459 0.0000 x coordinate 2.2459
--> Not C
high-symmetry point: 0.0000 1.7459 0.0000 x coordinate 2.7459
--> Not Y
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 4.4918
--> G
I was expecting the same crystal coordinates as in the input, but
bands.x reports larger y-values such as 1.7459.(attached bands.x output)
Could you please advise me on how to get the output high-symmetry points
to match the crystal coordinates I set in the input (pw.scf.bands.in)?
(I also notice that for simpler cells (e.g. ibrav = 1) the reported
points match the input fractions—perhaps the cell vectors)
Thank you again for your help.
Wenusara Satheekshana
______________________________________________________________________________________________________________________________________
On 2025-09-28 17:33, Vahid Askarpour wrote:
One is crystal, the other is cartesian.
Cheers,
Vahid
Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, Canada
On Sep 28, 2025, at 8:49 AM, wenusaras <wenusa...@uom.lk> wrote:
CAUTION: The Sender of this email is not from within Dalhousie.
Dear QE users,
I am new to Quantum ESPRESSO and working on a 2D material (ibrav = 8)
using QE v7.2.
For a band-structure calculation I provided the following path in the
pw.scf bands input:
K_POINTS crystal_b
5
0.00 0.00 0.00 10
0.50 0.00 0.00 10
0.50 0.50 0.00 10
0.00 0.50 0.00 10
0.00 0.00 0.00 10
The SCF run completed, and I then executed bands.x.
However, the bands.x output lists different high-symmetry points:
Reading collected, re-writing distributed wavefunctions
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: 0.5000 0.0000 0.0000 x coordinate 0.5000
high-symmetry point: 0.5000 1.7459 0.0000 x coordinate 2.2459
high-symmetry point: 0.0000 1.7459 0.0000 x coordinate 2.7459
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 4.4918
My goal is to obtain the band structure along exactly the k-path
specified in the input file, but the output shows different
coordinates
(e.g., 1.7459 instead of 0.5).
Could someone clarify why bands.x is changing the path and how I can
ensure the high symmetry points match with the input?
Thank You in advance
Wenusara Satheekshana
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all
civilians worldwide who are victims of terrorism, military aggression,
and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all
civilians worldwide who are victims of terrorism, military aggression,
and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Thank You
Wenusara Satheekshana
Program BANDS v.7.2 starts on 3Feb2025 at 23:39: 7
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 12 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 12
4660 MiB available memory on the printing compute node when the
environment starts
Reading xml data from directory:
./gnr.save/
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file B.pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 977 488 133 171697 60678 8653
Max 978 490 134 171706 60681 8658
Sum 11729 5867 1601 2060379 728149 103857
Using Slab Decomposition
negative rho (up, down): 1.961E-03 0.000E+00
Reading collected, re-writing distributed wavefunctions
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000
high-symmetry point: 0.5000 0.0000 0.0000 x coordinate 0.5000
high-symmetry point: 0.5000 1.7459 0.0000 x coordinate 2.2459
high-symmetry point: 0.0000 1.7459 0.0000 x coordinate 2.7459
high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 4.4918
Plottable bands (eV) written to file bands.dat.gnu
Bands written to file bands.dat
BANDS : 1m 2.21s CPU 1m 7.79s WALL
This run was terminated on: 23:40:15 3Feb2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
