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 6.6819
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=-------------------------------------------------------------------=
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chi0 matrix :
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-1.833879 0.196189 0.196189 0.196189 0.196189 0.196189 0.196189 0.622384
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0.196189 -1.833879 0.196189 0.196189 0.196189 0.196189 0.622384 0.196189
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0.196189 0.196189 -1.833879 0.196189 0.196189 0.622384 0.196189 0.196189
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0.196189 0.196189 0.196189 -1.833879 0.622384 0.196189 0.196189 0.196189
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0.196189 0.196189 0.196189 0.622384 -1.833879 0.196189 0.196189 0.196189
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0.196189 0.196189 0.622384 0.196189 0.196189 -1.833879 0.196189 0.196189
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0.196189 0.622384 0.196189 0.196189 0.196189 0.196189 -1.833879 0.196189
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0.622384 0.196189 0.196189 0.196189 0.196189 0.196189 0.196189 -1.833879
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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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-4.075121 -3.559814 -3.559814 -3.559814 -3.559814 -3.559814 -3.559814 -3.667998
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-3.559814 -4.075121 -3.559814 -3.559814 -3.559814 -3.559814 -3.667998 -3.559814
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-3.559814 -3.559814 -4.075121 -3.559814 -3.559814 -3.667998 -3.559814 -3.559814
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-3.559814 -3.559814 -3.559814 -4.075121 -3.667998 -3.559814 -3.559814 -3.559814
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-3.559814 -3.559814 -3.559814 -3.667998 -4.075121 -3.559814 -3.559814 -3.559814
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-3.559814 -3.559814 -3.667998 -3.559814 -3.559814 -4.075121 -3.559814 -3.559814
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-3.559814 -3.667998 -3.559814 -3.559814 -3.559814 -3.559814 -4.075121 -3.559814
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-3.667998 -3.559814 -3.559814 -3.559814 -3.559814 -3.559814 -3.559814 -4.075121
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chi^{-1} matrix :
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-10.756976 -4.200535 -4.200535 -4.200535 -4.200535 -4.200535 -4.200535 -4.578147
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-4.200535 -10.756976 -4.200535 -4.200535 -4.200535 -4.200535 -4.578147 -4.200535
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-4.200535 -4.200535 -10.756976 -4.200535 -4.200535 -4.578147 -4.200535 -4.200535
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-4.200535 -4.200535 -4.200535 -10.756976 -4.578147 -4.200535 -4.200535 -4.200535
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-4.200535 -4.200535 -4.200535 -4.578147 -10.756976 -4.200535 -4.200535 -4.200535
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-4.200535 -4.200535 -4.578147 -4.200535 -4.200535 -10.756976 -4.200535 -4.200535
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-4.200535 -4.578147 -4.200535 -4.200535 -4.200535 -4.200535 -10.756976 -4.200535
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-4.578147 -4.200535 -4.200535 -4.200535 -4.200535 -4.200535 -4.200535 -10.756976
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Hubbard matrix :
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6.681855 0.640721 0.640721 0.640721 0.640721 0.640721 0.640721 0.910149
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0.640721 6.681855 0.640721 0.640721 0.640721 0.640721 0.910149 0.640721
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0.640721 0.640721 6.681855 0.640721 0.640721 0.910149 0.640721 0.640721
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0.640721 0.640721 0.640721 6.681855 0.910149 0.640721 0.640721 0.640721
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0.640721 0.640721 0.640721 0.910149 6.681855 0.640721 0.640721 0.640721
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0.640721 0.640721 0.910149 0.640721 0.640721 6.681855 0.640721 0.640721
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0.640721 0.910149 0.640721 0.640721 0.640721 0.640721 6.681855 0.640721
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0.910149 0.640721 0.640721 0.640721 0.640721 0.640721 0.640721 6.681855
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