Hello!
I try to calculate a bandstructure in quantum espresso 7.1. I did scf and band calculation. Now, I do postprocessing using bands_unfold.x
But I've got an error
task # 0
from disca : error # 1
reading input namelist
My input file
&BANDS
prefix = 'soot'
outdir = './results'
filband = 'pet_bands.dat'
/
What is the problem in my input file?
With regards.
Nadezhda Andreeva ıt seems that input namelist is incorrect. Can you give the path using run it. The input file seems is ok.
Oh, yes. Thank you!
My run file
module load espresso/7.1
export OMP_NUM_THREADS=1
bands_unfold.x -input in7 > out7
Nadezhda Andreeva
I mean that 'input file name' which is used for calculation and 'the path' has been written in the terminal are not same. This error refers this.
For example i have used quantum espresso. I have the file name espresso.scf and i have written the path as a following in the terminal
pw.exe -inp espresso.scf.in > ./ outespressoscf.in
I mean that your input file name is in7 right? Because i see this name your path.
This error refers to the names are differ from each other in input file was used in band calculation and the used paths.
Ok. I understand Nadezhda Andreeva . The other reason of this problem can caused from the postprocessing name. Because your error refers to failed the input file name or postproccesssing name. Can you try the band.exe or bands x. postprocessing please for the bands. dat file
From where did you get the executable band_unfold.x? You are assuming it uses the same input structure as the bands.x of Quantum Espresso but it is most likely not the case.
The code of P. Bonfa, unfold.x indeed has a completely different input file. You should check their example to see how to handle your case.
Regards,
Roberto
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