Dear Ivan,
Thank you very much for your suggestion.
I copy the input file into the example directory. When I run it, the error
still exists.
The input file is:
&INTERPOLATION
method = 'fourier'
miller_max = 7
/
ROUGHNESS
3
1.0d0 0.50d0 0.250d0
K_POINTS tpiba_b
5
0.00 0.00 0.00 10
1.00 0.00 0.00 10
1.00 0.25 0.25 10
0.50 0.50 0.50 10
0.00 0.00 0.00 1
The output file is:
PROGRAM: band_interpolation
k_points = none
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine band_interpolation (1):
K_POINTS card must be specified with tpiba_b
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I tried run it with:
band_interpolation.x < fourier.in > fourier.out
band_interpolation.x -inp fourier.in > fourier.out
band_interpolation.x -input fourier.in > fourier.out
and got the same result. The QE version is 7.2.
Best regards,
Shuai Zhao
Chongqing University of Technology
2024年5月17日 00:31，Ivan Carnimeo <icarni...@sissa.it> 写道：
It seems there is something that needs to be fixed to enable reading input with
k-points labels.
You can provide k-points coordinates instead, as in the example input file:
https://gitlab.com/QEF/q-e/-/blob/develop/PP/examples/exx_interpolated_bands_example/pbe_fourier/fourier.in
IC
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
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 community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
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
