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exercises:2019_conexs_newcastle:ex2

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exercises:2019_conexs_newcastle:ex2 [2019/09/12 09:35]
abussy [Checking the core donor states]
exercises:2019_conexs_newcastle:ex2 [2019/09/12 09:41] (current)
abussy [Computing the XANES spectrum]
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 Note that again, the program reuses the previous ground state calculation. The spectral data can be found in the ''​part1.spectrum''​ file. The excitation energies are given in eV and the oscillator strength are within the dipole approximation (arbitrary units). There are two blocks of data, one for each Al 1s. Note that the values are practically the same since the Al atoms are indistinguishable. ​ Note that again, the program reuses the previous ground state calculation. The spectral data can be found in the ''​part1.spectrum''​ file. The excitation energies are given in eV and the oscillator strength are within the dipole approximation (arbitrary units). There are two blocks of data, one for each Al 1s. Note that the values are practically the same since the Al atoms are indistinguishable. ​
  
-If you wish, you can plot the XANES spectrum using this [[https://​raw.githubusercontent.com/​abussy/​CONEXS/​master/​plot_spectrum.py | python script]]. Make sure the script is located in the same directory as your ''​part1.spectrum''​ file and type: **Note: ** before using this script, you have to load a proper python installation by typing: ''​module load part1.speAnaconda3/''​+If you wish, you can plot the XANES spectrum using this [[https://​raw.githubusercontent.com/​abussy/​CONEXS/​master/​plot_spectrum.py | python script]]. Make sure the script is located in the same directory as your ''​part1.spectrum''​ file and type: **Note: ** before using this script, you have to load a proper python installation by typing: ''​module load Anaconda3/''​
  
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exercises/2019_conexs_newcastle/ex2.txt ยท Last modified: 2019/09/12 09:41 by abussy