quantum-espresso/HP/examples/example04/reference/Ni.Hubbard_parameters.dat

101 lines
4.3 KiB
Plaintext

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Hubbard U parameters:
site n. type label spin new_type new_label Hubbard U (eV)
1 1 Ni 1 1 Ni 6.6819
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chi0 matrix :
-1.833879 0.196189 0.196189 0.196189 0.196189 0.196189 0.196189 0.622384
0.196189 -1.833879 0.196189 0.196189 0.196189 0.196189 0.622384 0.196189
0.196189 0.196189 -1.833879 0.196189 0.196189 0.622384 0.196189 0.196189
0.196189 0.196189 0.196189 -1.833879 0.622384 0.196189 0.196189 0.196189
0.196189 0.196189 0.196189 0.622384 -1.833879 0.196189 0.196189 0.196189
0.196189 0.196189 0.622384 0.196189 0.196189 -1.833879 0.196189 0.196189
0.196189 0.622384 0.196189 0.196189 0.196189 0.196189 -1.833879 0.196189
0.622384 0.196189 0.196189 0.196189 0.196189 0.196189 0.196189 -1.833879
chi matrix :
-0.138086 0.014943 0.014943 0.014943 0.014943 0.014943 0.014943 0.023757
0.014943 -0.138086 0.014943 0.014943 0.014943 0.014943 0.023757 0.014943
0.014943 0.014943 -0.138086 0.014943 0.014943 0.023757 0.014943 0.014943
0.014943 0.014943 0.014943 -0.138086 0.023757 0.014943 0.014943 0.014943
0.014943 0.014943 0.014943 0.023757 -0.138086 0.014943 0.014943 0.014943
0.014943 0.014943 0.023757 0.014943 0.014943 -0.138086 0.014943 0.014943
0.014943 0.023757 0.014943 0.014943 0.014943 0.014943 -0.138086 0.014943
0.023757 0.014943 0.014943 0.014943 0.014943 0.014943 0.014943 -0.138086
chi0^{-1} matrix :
-4.075121 -3.559814 -3.559814 -3.559814 -3.559814 -3.559814 -3.559814 -3.667998
-3.559814 -4.075121 -3.559814 -3.559814 -3.559814 -3.559814 -3.667998 -3.559814
-3.559814 -3.559814 -4.075121 -3.559814 -3.559814 -3.667998 -3.559814 -3.559814
-3.559814 -3.559814 -3.559814 -4.075121 -3.667998 -3.559814 -3.559814 -3.559814
-3.559814 -3.559814 -3.559814 -3.667998 -4.075121 -3.559814 -3.559814 -3.559814
-3.559814 -3.559814 -3.667998 -3.559814 -3.559814 -4.075121 -3.559814 -3.559814
-3.559814 -3.667998 -3.559814 -3.559814 -3.559814 -3.559814 -4.075121 -3.559814
-3.667998 -3.559814 -3.559814 -3.559814 -3.559814 -3.559814 -3.559814 -4.075121
chi^{-1} matrix :
-10.756976 -4.200535 -4.200535 -4.200535 -4.200535 -4.200535 -4.200535 -4.578147
-4.200535 -10.756976 -4.200535 -4.200535 -4.200535 -4.200535 -4.578147 -4.200535
-4.200535 -4.200535 -10.756976 -4.200535 -4.200535 -4.578147 -4.200535 -4.200535
-4.200535 -4.200535 -4.200535 -10.756976 -4.578147 -4.200535 -4.200535 -4.200535
-4.200535 -4.200535 -4.200535 -4.578147 -10.756976 -4.200535 -4.200535 -4.200535
-4.200535 -4.200535 -4.578147 -4.200535 -4.200535 -10.756976 -4.200535 -4.200535
-4.200535 -4.578147 -4.200535 -4.200535 -4.200535 -4.200535 -10.756976 -4.200535
-4.578147 -4.200535 -4.200535 -4.200535 -4.200535 -4.200535 -4.200535 -10.756976
Hubbard matrix :
6.681855 0.640721 0.640721 0.640721 0.640721 0.640721 0.640721 0.910149
0.640721 6.681855 0.640721 0.640721 0.640721 0.640721 0.910149 0.640721
0.640721 0.640721 6.681855 0.640721 0.640721 0.910149 0.640721 0.640721
0.640721 0.640721 0.640721 6.681855 0.910149 0.640721 0.640721 0.640721
0.640721 0.640721 0.640721 0.910149 6.681855 0.640721 0.640721 0.640721
0.640721 0.640721 0.910149 0.640721 0.640721 6.681855 0.640721 0.640721
0.640721 0.910149 0.640721 0.640721 0.640721 0.640721 6.681855 0.640721
0.910149 0.640721 0.640721 0.640721 0.640721 0.640721 0.640721 6.681855