[QE-users] Re - K_POINTS problem of band_interpolation.x

[赵帅]

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 <icarnimeo at 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

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