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--- forum:data:2023:directional_x-ray_spectroscopy_potential_bug [2023/04/08 00:56] – Charles Cardot
+++ forum:data:2023:directional_x-ray_spectroscopy_potential_bug [2023/04/08 00:59] – Charles Cardot
@@ Line 9: / Line 9: @@
 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, HDFT, that 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 I get a tight binding Hamiltonian, HDFT, that looks like
 a_stretched_HDFT: https://drive.google.com/file/d/1sE72v2rbbPM9Bof4Hg_CgNgvqmtjKjYY/view?usp=share_link