Dear QE user,
I am studying the example of band_interpolation.x in the PP examples folder
“~/qe-7.2/PP/examples/exx_interpolated_bands_example/pbe_fourier”
I extract the pwscf.xml file directly from the filexml.tar.gz file using the
tar commend. Then use the commend:
band_interpolation.x < fourier.in > fourier.out
and got this error:
PROGRAM: band_interpolation
k_points = none
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine band_interpolation (1):
K_POINTS card must be specified with tpiba_b
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping …
The input file fourier.in is directly used in the folder without any
modification:
&INTERPOLATION
method = 'fourier'
miller_max = 7
/
ROUGHNESS
3
1.0d0 0.50d0 0.250d0
K_POINTS { tpiba_b }
5
L 20
gG 20
X 0
1.0 1.0 0.0 30
gG 1
Looking forward to hear a reply. Thanks in advance.
Best regards,
Shuai Zhao
Chongqing University of Technology
P.R. China
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