[QE-users] K_POINTS problem of band_interpolation.x

[Shuai Zhao]

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