[Wien] The TELNES errors in calculation Hf O23 edge in defective HfO2 supercell structure

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Dear wien user. 

I installed wien2k_05 version to Linux cluster which is operated by linuxif8.  

I made up monoclinic HfO2 and its defective supercell structure, and got their Density of states.

Actually I would like to get their ELNES peak. I upgraded TELNES.2 program. 

I tried to get Hf O23 edge (n=5, l=1) and O K edge of the defective supercell structure (2*1*1 HfO2 supercell with a vacancy in a Oxygen site). 

There was always errors for the peak of Hf O23 edge and sometimes for the peak of O K edge.

I want to hear some advice about two below. 

1. As it is supercell, I had to calculate every peak of uneqivalent O K edge and summed them. I'm not sure it is right method to get ELNES peak of O K edge. I saw "ATOMS" option in manual for the unequivalent atoms. Do I refer to it for my case?


2. Here is the error massage when I run telnes2 program to get the peak of Hf O23 edge. What should I do for the next step.
cat telnes2.error
Error while writing output in WriteAveragedSpectrum





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