mirror of https://gitlab.com/QEF/q-e.git
262 lines
16 KiB
Plaintext
262 lines
16 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 Fe 1 1 Fe 3.5064
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2 1 Fe 1 1 Fe 3.5064
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=-------------------------------------------------------------------=
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chi0 matrix :
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-0.711057 0.019378 0.035212 0.019378 0.035212 0.019378 0.069505 0.019378
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0.035212 0.019378 0.069505 0.019378 0.069505 0.019378 0.191510 0.019378
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0.019378 -0.711057 0.019378 0.035212 0.019378 0.035212 0.019378 0.069505
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0.019378 0.035212 0.019378 0.069505 0.019378 0.069505 0.019378 0.191510
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0.035212 0.019378 -0.711057 0.019378 0.069505 0.019378 0.035212 0.019378
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0.069505 0.019378 0.035212 0.019378 0.191510 0.019378 0.069505 0.019378
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0.019378 0.035212 0.019378 -0.711057 0.019378 0.069505 0.019378 0.035212
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0.019378 0.069505 0.019378 0.035212 0.019378 0.191510 0.019378 0.069505
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0.035212 0.019378 0.069505 0.019378 -0.711057 0.019378 0.035212 0.019378
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0.069505 0.019378 0.191510 0.019378 0.035212 0.019378 0.069505 0.019378
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0.019378 0.035212 0.019378 0.069505 0.019378 -0.711057 0.019378 0.035212
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0.019378 0.069505 0.019378 0.191510 0.019378 0.035212 0.019378 0.069505
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0.069505 0.019378 0.035212 0.019378 0.035212 0.019378 -0.711057 0.019378
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0.191510 0.019378 0.069505 0.019378 0.069505 0.019378 0.035212 0.019378
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0.019378 0.069505 0.019378 0.035212 0.019378 0.035212 0.019378 -0.711057
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0.019378 0.191510 0.019378 0.069505 0.019378 0.069505 0.019378 0.035212
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0.035212 0.019378 0.069505 0.019378 0.069505 0.019378 0.191510 0.019378
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-0.711057 0.019378 0.035212 0.019378 0.035212 0.019378 0.069505 0.019378
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0.019378 0.035212 0.019378 0.069505 0.019378 0.069505 0.019378 0.191510
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0.019378 -0.711057 0.019378 0.035212 0.019378 0.035212 0.019378 0.069505
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0.069505 0.019378 0.035212 0.019378 0.191510 0.019378 0.069505 0.019378
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0.035212 0.019378 -0.711057 0.019378 0.069505 0.019378 0.035212 0.019378
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0.019378 0.069505 0.019378 0.035212 0.019378 0.191510 0.019378 0.069505
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0.019378 0.035212 0.019378 -0.711057 0.019378 0.069505 0.019378 0.035212
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0.069505 0.019378 0.191510 0.019378 0.035212 0.019378 0.069505 0.019378
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0.035212 0.019378 0.069505 0.019378 -0.711057 0.019378 0.035212 0.019378
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0.019378 0.069505 0.019378 0.191510 0.019378 0.035212 0.019378 0.069505
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0.019378 0.035212 0.019378 0.069505 0.019378 -0.711057 0.019378 0.035212
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0.191510 0.019378 0.069505 0.019378 0.069505 0.019378 0.035212 0.019378
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0.069505 0.019378 0.035212 0.019378 0.035212 0.019378 -0.711057 0.019378
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0.019378 0.191510 0.019378 0.069505 0.019378 0.069505 0.019378 0.035212
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0.019378 0.069505 0.019378 0.035212 0.019378 0.035212 0.019378 -0.711057
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chi matrix :
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-0.197807 0.007188 0.024141 0.007188 0.024141 0.007188 0.011712 0.007188
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0.024141 0.007188 0.011712 0.007188 0.011712 0.007188 -0.010471 0.007188
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0.007188 -0.197807 0.007188 0.024141 0.007188 0.024141 0.007188 0.011712
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0.007188 0.024141 0.007188 0.011712 0.007188 0.011712 0.007188 -0.010471
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0.024141 0.007188 -0.197807 0.007188 0.011712 0.007188 0.024141 0.007188
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0.011712 0.007188 0.024141 0.007188 -0.010471 0.007188 0.011712 0.007188
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0.007188 0.024141 0.007188 -0.197807 0.007188 0.011712 0.007188 0.024141
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0.007188 0.011712 0.007188 0.024141 0.007188 -0.010471 0.007188 0.011712
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0.024141 0.007188 0.011712 0.007188 -0.197807 0.007188 0.024141 0.007188
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0.011712 0.007188 -0.010471 0.007188 0.024141 0.007188 0.011712 0.007188
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0.007188 0.024141 0.007188 0.011712 0.007188 -0.197807 0.007188 0.024141
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0.007188 0.011712 0.007188 -0.010471 0.007188 0.024141 0.007188 0.011712
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0.011712 0.007188 0.024141 0.007188 0.024141 0.007188 -0.197807 0.007188
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-0.010471 0.007188 0.011712 0.007188 0.011712 0.007188 0.024141 0.007188
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0.007188 0.011712 0.007188 0.024141 0.007188 0.024141 0.007188 -0.197807
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0.007188 -0.010471 0.007188 0.011712 0.007188 0.011712 0.007188 0.024141
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0.024141 0.007188 0.011712 0.007188 0.011712 0.007188 -0.010471 0.007188
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-0.197807 0.007188 0.024141 0.007188 0.024141 0.007188 0.011712 0.007188
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0.007188 0.024141 0.007188 0.011712 0.007188 0.011712 0.007188 -0.010471
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0.007188 -0.197807 0.007188 0.024141 0.007188 0.024141 0.007188 0.011712
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0.011712 0.007188 0.024141 0.007188 -0.010471 0.007188 0.011712 0.007188
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0.024141 0.007188 -0.197807 0.007188 0.011712 0.007188 0.024141 0.007188
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0.007188 0.011712 0.007188 0.024141 0.007188 -0.010471 0.007188 0.011712
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0.007188 0.024141 0.007188 -0.197807 0.007188 0.011712 0.007188 0.024141
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0.011712 0.007188 -0.010471 0.007188 0.024141 0.007188 0.011712 0.007188
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0.024141 0.007188 0.011712 0.007188 -0.197807 0.007188 0.024141 0.007188
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0.007188 0.011712 0.007188 -0.010471 0.007188 0.024141 0.007188 0.011712
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0.007188 0.024141 0.007188 0.011712 0.007188 -0.197807 0.007188 0.024141
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-0.010471 0.007188 0.011712 0.007188 0.011712 0.007188 0.024141 0.007188
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0.011712 0.007188 0.024141 0.007188 0.024141 0.007188 -0.197807 0.007188
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0.007188 -0.010471 0.007188 0.011712 0.007188 0.011712 0.007188 0.024141
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0.007188 0.011712 0.007188 0.024141 0.007188 0.024141 0.007188 -0.197807
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chi0^{-1} matrix :
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-2.571426 -1.067313 -1.191012 -1.067313 -1.191012 -1.067313 -1.236786 -1.067313
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-1.191012 -1.067313 -1.236786 -1.067313 -1.236786 -1.067313 -1.458258 -1.067313
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-1.067313 -2.571426 -1.067313 -1.191012 -1.067313 -1.191012 -1.067313 -1.236786
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-1.067313 -1.191012 -1.067313 -1.236786 -1.067313 -1.236786 -1.067313 -1.458258
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-1.191012 -1.067313 -2.571426 -1.067313 -1.236786 -1.067313 -1.191012 -1.067313
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-1.236786 -1.067313 -1.191012 -1.067313 -1.458258 -1.067313 -1.236786 -1.067313
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-1.067313 -1.191012 -1.067313 -2.571426 -1.067313 -1.236786 -1.067313 -1.191012
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-1.067313 -1.236786 -1.067313 -1.191012 -1.067313 -1.458258 -1.067313 -1.236786
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-1.191012 -1.067313 -1.236786 -1.067313 -2.571426 -1.067313 -1.191012 -1.067313
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-1.236786 -1.067313 -1.458258 -1.067313 -1.191012 -1.067313 -1.236786 -1.067313
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-1.067313 -1.191012 -1.067313 -1.236786 -1.067313 -2.571426 -1.067313 -1.191012
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-1.067313 -1.236786 -1.067313 -1.458258 -1.067313 -1.191012 -1.067313 -1.236786
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-1.236786 -1.067313 -1.191012 -1.067313 -1.191012 -1.067313 -2.571426 -1.067313
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-1.458258 -1.067313 -1.236786 -1.067313 -1.236786 -1.067313 -1.191012 -1.067313
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-1.067313 -1.236786 -1.067313 -1.191012 -1.067313 -1.191012 -1.067313 -2.571426
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-1.067313 -1.458258 -1.067313 -1.236786 -1.067313 -1.236786 -1.067313 -1.191012
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-1.191012 -1.067313 -1.236786 -1.067313 -1.236786 -1.067313 -1.458258 -1.067313
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-2.571426 -1.067313 -1.191012 -1.067313 -1.191012 -1.067313 -1.236786 -1.067313
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-1.067313 -1.191012 -1.067313 -1.236786 -1.067313 -1.236786 -1.067313 -1.458258
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-1.067313 -2.571426 -1.067313 -1.191012 -1.067313 -1.191012 -1.067313 -1.236786
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-1.236786 -1.067313 -1.191012 -1.067313 -1.458258 -1.067313 -1.236786 -1.067313
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-1.191012 -1.067313 -2.571426 -1.067313 -1.236786 -1.067313 -1.191012 -1.067313
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-1.067313 -1.236786 -1.067313 -1.191012 -1.067313 -1.458258 -1.067313 -1.236786
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-1.067313 -1.191012 -1.067313 -2.571426 -1.067313 -1.236786 -1.067313 -1.191012
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-1.236786 -1.067313 -1.458258 -1.067313 -1.191012 -1.067313 -1.236786 -1.067313
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-1.191012 -1.067313 -1.236786 -1.067313 -2.571426 -1.067313 -1.191012 -1.067313
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-1.067313 -1.236786 -1.067313 -1.458258 -1.067313 -1.191012 -1.067313 -1.236786
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-1.067313 -1.191012 -1.067313 -1.236786 -1.067313 -2.571426 -1.067313 -1.191012
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-1.458258 -1.067313 -1.236786 -1.067313 -1.236786 -1.067313 -1.191012 -1.067313
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-1.236786 -1.067313 -1.191012 -1.067313 -1.191012 -1.067313 -2.571426 -1.067313
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-1.067313 -1.458258 -1.067313 -1.236786 -1.067313 -1.236786 -1.067313 -1.191012
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-1.067313 -1.236786 -1.067313 -1.191012 -1.067313 -1.191012 -1.067313 -2.571426
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chi^{-1} matrix :
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-6.077835 -1.051302 -1.487452 -1.051302 -1.487452 -1.051302 -1.171101 -1.051302
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-1.487452 -1.051302 -1.171101 -1.051302 -1.171101 -1.051302 -0.676886 -1.051302
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-1.051302 -6.077835 -1.051302 -1.487452 -1.051302 -1.487452 -1.051302 -1.171101
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-1.051302 -1.487452 -1.051302 -1.171101 -1.051302 -1.171101 -1.051302 -0.676886
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-1.487452 -1.051302 -6.077835 -1.051302 -1.171101 -1.051302 -1.487452 -1.051302
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-1.171101 -1.051302 -1.487452 -1.051302 -0.676886 -1.051302 -1.171101 -1.051302
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-1.051302 -1.487452 -1.051302 -6.077835 -1.051302 -1.171101 -1.051302 -1.487452
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-1.051302 -1.171101 -1.051302 -1.487452 -1.051302 -0.676886 -1.051302 -1.171101
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-1.487452 -1.051302 -1.171101 -1.051302 -6.077835 -1.051302 -1.487452 -1.051302
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-1.171101 -1.051302 -0.676886 -1.051302 -1.487452 -1.051302 -1.171101 -1.051302
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-1.051302 -1.487452 -1.051302 -1.171101 -1.051302 -6.077835 -1.051302 -1.487452
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-1.051302 -1.171101 -1.051302 -0.676886 -1.051302 -1.487452 -1.051302 -1.171101
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-1.171101 -1.051302 -1.487452 -1.051302 -1.487452 -1.051302 -6.077835 -1.051302
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-0.676886 -1.051302 -1.171101 -1.051302 -1.171101 -1.051302 -1.487452 -1.051302
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-1.051302 -1.171101 -1.051302 -1.487452 -1.051302 -1.487452 -1.051302 -6.077835
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-1.051302 -0.676886 -1.051302 -1.171101 -1.051302 -1.171101 -1.051302 -1.487452
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-1.487452 -1.051302 -1.171101 -1.051302 -1.171101 -1.051302 -0.676886 -1.051302
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-6.077835 -1.051302 -1.487452 -1.051302 -1.487452 -1.051302 -1.171101 -1.051302
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-1.051302 -1.487452 -1.051302 -1.171101 -1.051302 -1.171101 -1.051302 -0.676886
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-1.051302 -6.077835 -1.051302 -1.487452 -1.051302 -1.487452 -1.051302 -1.171101
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-1.171101 -1.051302 -1.487452 -1.051302 -0.676886 -1.051302 -1.171101 -1.051302
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-1.487452 -1.051302 -6.077835 -1.051302 -1.171101 -1.051302 -1.487452 -1.051302
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-1.051302 -1.171101 -1.051302 -1.487452 -1.051302 -0.676886 -1.051302 -1.171101
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-1.051302 -1.487452 -1.051302 -6.077835 -1.051302 -1.171101 -1.051302 -1.487452
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-1.171101 -1.051302 -0.676886 -1.051302 -1.487452 -1.051302 -1.171101 -1.051302
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-1.487452 -1.051302 -1.171101 -1.051302 -6.077835 -1.051302 -1.487452 -1.051302
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-1.051302 -1.171101 -1.051302 -0.676886 -1.051302 -1.487452 -1.051302 -1.171101
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-1.051302 -1.487452 -1.051302 -1.171101 -1.051302 -6.077835 -1.051302 -1.487452
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-0.676886 -1.051302 -1.171101 -1.051302 -1.171101 -1.051302 -1.487452 -1.051302
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-1.171101 -1.051302 -1.487452 -1.051302 -1.487452 -1.051302 -6.077835 -1.051302
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-1.051302 -0.676886 -1.051302 -1.171101 -1.051302 -1.171101 -1.051302 -1.487452
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-1.051302 -1.171101 -1.051302 -1.487452 -1.051302 -1.487452 -1.051302 -6.077835
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Hubbard matrix :
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3.506408 -0.016011 0.296439 -0.016011 0.296439 -0.016011 -0.065684 -0.016011
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0.296439 -0.016011 -0.065684 -0.016011 -0.065684 -0.016011 -0.781372 -0.016011
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-0.016011 3.506408 -0.016011 0.296439 -0.016011 0.296439 -0.016011 -0.065684
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-0.016011 0.296439 -0.016011 -0.065684 -0.016011 -0.065684 -0.016011 -0.781372
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0.296439 -0.016011 3.506408 -0.016011 -0.065684 -0.016011 0.296439 -0.016011
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-0.065684 -0.016011 0.296439 -0.016011 -0.781372 -0.016011 -0.065684 -0.016011
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-0.016011 0.296439 -0.016011 3.506408 -0.016011 -0.065684 -0.016011 0.296439
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-0.016011 -0.065684 -0.016011 0.296439 -0.016011 -0.781372 -0.016011 -0.065684
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0.296439 -0.016011 -0.065684 -0.016011 3.506408 -0.016011 0.296439 -0.016011
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-0.065684 -0.016011 -0.781372 -0.016011 0.296439 -0.016011 -0.065684 -0.016011
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-0.016011 0.296439 -0.016011 -0.065684 -0.016011 3.506408 -0.016011 0.296439
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-0.016011 -0.065684 -0.016011 -0.781372 -0.016011 0.296439 -0.016011 -0.065684
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-0.065684 -0.016011 0.296439 -0.016011 0.296439 -0.016011 3.506408 -0.016011
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-0.781372 -0.016011 -0.065684 -0.016011 -0.065684 -0.016011 0.296439 -0.016011
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-0.016011 -0.065684 -0.016011 0.296439 -0.016011 0.296439 -0.016011 3.506408
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-0.016011 -0.781372 -0.016011 -0.065684 -0.016011 -0.065684 -0.016011 0.296439
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0.296439 -0.016011 -0.065684 -0.016011 -0.065684 -0.016011 -0.781372 -0.016011
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3.506408 -0.016011 0.296439 -0.016011 0.296439 -0.016011 -0.065684 -0.016011
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-0.016011 0.296439 -0.016011 -0.065684 -0.016011 -0.065684 -0.016011 -0.781372
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-0.016011 3.506408 -0.016011 0.296439 -0.016011 0.296439 -0.016011 -0.065684
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-0.065684 -0.016011 0.296439 -0.016011 -0.781372 -0.016011 -0.065684 -0.016011
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0.296439 -0.016011 3.506408 -0.016011 -0.065684 -0.016011 0.296439 -0.016011
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-0.016011 -0.065684 -0.016011 0.296439 -0.016011 -0.781372 -0.016011 -0.065684
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-0.016011 0.296439 -0.016011 3.506408 -0.016011 -0.065684 -0.016011 0.296439
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|
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-0.065684 -0.016011 -0.781372 -0.016011 0.296439 -0.016011 -0.065684 -0.016011
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0.296439 -0.016011 -0.065684 -0.016011 3.506408 -0.016011 0.296439 -0.016011
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-0.016011 -0.065684 -0.016011 -0.781372 -0.016011 0.296439 -0.016011 -0.065684
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-0.016011 0.296439 -0.016011 -0.065684 -0.016011 3.506408 -0.016011 0.296439
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-0.781372 -0.016011 -0.065684 -0.016011 -0.065684 -0.016011 0.296439 -0.016011
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|
-0.065684 -0.016011 0.296439 -0.016011 0.296439 -0.016011 3.506408 -0.016011
|
|
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|
-0.016011 -0.781372 -0.016011 -0.065684 -0.016011 -0.065684 -0.016011 0.296439
|
|
-0.016011 -0.065684 -0.016011 0.296439 -0.016011 0.296439 -0.016011 3.506408
|
|
|