Re: [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:


Non si ricevono spesso messaggi di posta elettronica da 
zhaosh...@cqut.edu.cn. Informazioni sul perché è importante 




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:


   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  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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country and on the free and peaceful scientific, cultural,
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE 
https://agenda.infn.it/event/39573/

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and economic cooperation amongst peoples
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[QE-users] Re - K_POINTS problem of band_interpolation.x

[Ivan Carnimeo]

Dear Shuai,
I cannot reproduce the error, I have copied the input file attached in your 
last email and launched band_interpolation.x with qe version 7.2, using the xml 
file of pbe_fourier example. It works as expected.

IC

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Re: [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 https://gitlab.com/QEF/q-e/-/blob/develop/PP/examples/exx_interpolated_bands_example/pbe_fourier/fourier.in

IC

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and economic cooperation amongst peoples
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[QE-users] Re - K_POINTS problem of band_interpolation.x

[Ivan Carnimeo]

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