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forum:data:2023:directional_x-ray_spectroscopy_potential_bug [2023/04/08 00:56] Charles Cardotforum:data:2023:directional_x-ray_spectroscopy_potential_bug [2023/04/08 01:00] (current) Charles Cardot
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 I have been experimenting with calculating direction dependent x-ray emission using Quanty and the DFT+MLFT framework. However, I seem to be running into an issue with the mean field operators calculated from the Tight Binding (TB) object. I have been experimenting with calculating direction dependent x-ray emission using Quanty and the DFT+MLFT framework. However, I seem to be running into an issue with the mean field operators calculated from the Tight Binding (TB) object.
  
-The directional dependence is encoded in the DFT step, where I distort the crystal lattice slightly (~1%) along a particular axis. When I stretch along the a-axis I get an tight binding Hamiltonian, HDFTthat looks like+The directional dependence is encoded in the DFT step, where I distort the crystal lattice slightly (~2%) along a particular axis. 
 + 
 +   # lattice constants; 
 +   @l@ 4.27633759 4.18633759 4.18633759 
 +   # set axis angles 
 +   @a@ 90. 90. 90. 
 +   # setup Wyckoff positions 
 +   @n@2 
 +   # Now, give list of ALL !!! Wyckoff positions. 
 +   @1@ Ni @ 0.00000000  0.00000000  0.00000000 
 +   @2@ O  @ 0.00000000  0.00000000  0.50000000 
 + 
 + 
 +When I stretch along the a-axis and go through the regular Wannierization process to create a tight binding Hamiltonian, I get an HDFT that looks like
  
 a_stretched_HDFT: https://drive.google.com/file/d/1sE72v2rbbPM9Bof4Hg_CgNgvqmtjKjYY/view?usp=share_link a_stretched_HDFT: https://drive.google.com/file/d/1sE72v2rbbPM9Bof4Hg_CgNgvqmtjKjYY/view?usp=share_link
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