mirror of https://gitlab.com/QEF/q-e.git
101 lines
4.3 KiB
Plaintext
101 lines
4.3 KiB
Plaintext
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=-------------------------------------------------------------------=
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Hubbard U parameters:
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site n. type label spin new_type new_label Hubbard U (eV)
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1 1 Ni 1 1 Ni 6.6818
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=-------------------------------------------------------------------=
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chi0 matrix :
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-1.833920 0.196193 0.196193 0.196193 0.196193 0.196193 0.196193 0.622397
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0.196193 -1.833920 0.196193 0.196193 0.196193 0.196193 0.622397 0.196193
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0.196193 0.196193 -1.833920 0.196193 0.196193 0.622397 0.196193 0.196193
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0.196193 0.196193 0.196193 -1.833920 0.622397 0.196193 0.196193 0.196193
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0.196193 0.196193 0.196193 0.622397 -1.833920 0.196193 0.196193 0.196193
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0.196193 0.196193 0.622397 0.196193 0.196193 -1.833920 0.196193 0.196193
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0.196193 0.622397 0.196193 0.196193 0.196193 0.196193 -1.833920 0.196193
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0.622397 0.196193 0.196193 0.196193 0.196193 0.196193 0.196193 -1.833920
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chi matrix :
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-0.138086 0.014943 0.014943 0.014943 0.014943 0.014943 0.014943 0.023757
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0.014943 -0.138086 0.014943 0.014943 0.014943 0.014943 0.023757 0.014943
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0.014943 0.014943 -0.138086 0.014943 0.014943 0.023757 0.014943 0.014943
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0.014943 0.014943 0.014943 -0.138086 0.023757 0.014943 0.014943 0.014943
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0.014943 0.014943 0.014943 0.023757 -0.138086 0.014943 0.014943 0.014943
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0.014943 0.014943 0.023757 0.014943 0.014943 -0.138086 0.014943 0.014943
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0.014943 0.023757 0.014943 0.014943 0.014943 0.014943 -0.138086 0.014943
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0.023757 0.014943 0.014943 0.014943 0.014943 0.014943 0.014943 -0.138086
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chi0^{-1} matrix :
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-4.075016 -3.559721 -3.559721 -3.559721 -3.559721 -3.559721 -3.559721 -3.667903
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-3.559721 -4.075016 -3.559721 -3.559721 -3.559721 -3.559721 -3.667903 -3.559721
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-3.559721 -3.559721 -4.075016 -3.559721 -3.559721 -3.667903 -3.559721 -3.559721
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-3.559721 -3.559721 -3.559721 -4.075016 -3.667903 -3.559721 -3.559721 -3.559721
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-3.559721 -3.559721 -3.559721 -3.667903 -4.075016 -3.559721 -3.559721 -3.559721
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-3.559721 -3.559721 -3.667903 -3.559721 -3.559721 -4.075016 -3.559721 -3.559721
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-3.559721 -3.667903 -3.559721 -3.559721 -3.559721 -3.559721 -4.075016 -3.559721
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-3.667903 -3.559721 -3.559721 -3.559721 -3.559721 -3.559721 -3.559721 -4.075016
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chi^{-1} matrix :
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-10.756838 -4.200415 -4.200415 -4.200415 -4.200415 -4.200415 -4.200415 -4.578025
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-4.200415 -10.756838 -4.200415 -4.200415 -4.200415 -4.200415 -4.578025 -4.200415
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-4.200415 -4.200415 -10.756838 -4.200415 -4.200415 -4.578025 -4.200415 -4.200415
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-4.200415 -4.200415 -4.200415 -10.756838 -4.578025 -4.200415 -4.200415 -4.200415
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-4.200415 -4.200415 -4.200415 -4.578025 -10.756838 -4.200415 -4.200415 -4.200415
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-4.200415 -4.200415 -4.578025 -4.200415 -4.200415 -10.756838 -4.200415 -4.200415
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-4.200415 -4.578025 -4.200415 -4.200415 -4.200415 -4.200415 -10.756838 -4.200415
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-4.578025 -4.200415 -4.200415 -4.200415 -4.200415 -4.200415 -4.200415 -10.756838
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Hubbard matrix :
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6.681822 0.640693 0.640693 0.640693 0.640693 0.640693 0.640693 0.910122
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0.640693 6.681822 0.640693 0.640693 0.640693 0.640693 0.910122 0.640693
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0.640693 0.640693 6.681822 0.640693 0.640693 0.910122 0.640693 0.640693
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0.640693 0.640693 0.640693 6.681822 0.910122 0.640693 0.640693 0.640693
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0.640693 0.640693 0.640693 0.910122 6.681822 0.640693 0.640693 0.640693
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0.640693 0.640693 0.910122 0.640693 0.640693 6.681822 0.640693 0.640693
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0.640693 0.910122 0.640693 0.640693 0.640693 0.640693 6.681822 0.640693
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0.910122 0.640693 0.640693 0.640693 0.640693 0.640693 0.640693 6.681822
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