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

[Paolo Giannozzi]

Your file contains CR/LF spurious characters. I am not 100% sure, but 
99%, yes.

Paolo

On 19/05/2024 07:06, 赵帅 wrote:
> 	
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> 
> 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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> 
> 
> 
> _______________________________________________
> 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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