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 3d 7.6342
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=-------------------------------------------------------------------=
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chi0 matrix :
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-0.644902 0.069439 0.069439 0.069439 0.069439 0.069439 0.069439 0.146465
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0.069439 -0.644902 0.069439 0.069439 0.069439 0.069439 0.146465 0.069439
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0.069439 0.069439 -0.644902 0.069439 0.069439 0.146465 0.069439 0.069439
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0.069439 0.069439 0.069439 -0.644902 0.146465 0.069439 0.069439 0.069439
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0.069439 0.069439 0.069439 0.146465 -0.644902 0.069439 0.069439 0.069439
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0.069439 0.069439 0.146465 0.069439 0.069439 -0.644902 0.069439 0.069439
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0.069439 0.146465 0.069439 0.069439 0.069439 0.069439 -0.644902 0.069439
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0.146465 0.069439 0.069439 0.069439 0.069439 0.069439 0.069439 -0.644902
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chi matrix :
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-0.102797 0.007458 0.007458 0.007458 0.007458 0.007458 0.007458 0.006807
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0.007458 -0.102797 0.007458 0.007458 0.007458 0.007458 0.006807 0.007458
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0.007458 0.007458 -0.102797 0.007458 0.007458 0.006807 0.007458 0.007458
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0.007458 0.007458 0.007458 -0.102797 0.006807 0.007458 0.007458 0.007458
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0.007458 0.007458 0.007458 0.006807 -0.102797 0.007458 0.007458 0.007458
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0.007458 0.007458 0.006807 0.007458 0.007458 -0.102797 0.007458 0.007458
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0.007458 0.006807 0.007458 0.007458 0.007458 0.007458 -0.102797 0.007458
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0.006807 0.007458 0.007458 0.007458 0.007458 0.007458 0.007458 -0.102797
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chi0^{-1} matrix :
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-2.748279 -1.331919 -1.331919 -1.331919 -1.331919 -1.331919 -1.331919 -1.484643
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-1.331919 -2.748279 -1.331919 -1.331919 -1.331919 -1.331919 -1.484643 -1.331919
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-1.331919 -1.331919 -2.748279 -1.331919 -1.331919 -1.484643 -1.331919 -1.331919
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-1.331919 -1.331919 -1.331919 -2.748279 -1.484643 -1.331919 -1.331919 -1.331919
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-1.331919 -1.331919 -1.331919 -1.484643 -2.748279 -1.331919 -1.331919 -1.331919
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-1.331919 -1.331919 -1.484643 -1.331919 -1.331919 -2.748279 -1.331919 -1.331919
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-1.331919 -1.484643 -1.331919 -1.331919 -1.331919 -1.331919 -2.748279 -1.331919
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-1.484643 -1.331919 -1.331919 -1.331919 -1.331919 -1.331919 -1.331919 -2.748279
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chi^{-1} matrix :
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-10.382450 -1.312198 -1.312198 -1.312198 -1.312198 -1.312198 -1.312198 -1.258706
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-1.312198 -10.382450 -1.312198 -1.312198 -1.312198 -1.312198 -1.258706 -1.312198
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-1.312198 -1.312198 -10.382450 -1.312198 -1.312198 -1.258706 -1.312198 -1.312198
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-1.312198 -1.312198 -1.312198 -10.382450 -1.258706 -1.312198 -1.312198 -1.312198
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-1.312198 -1.312198 -1.312198 -1.258706 -10.382450 -1.312198 -1.312198 -1.312198
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-1.312198 -1.312198 -1.258706 -1.312198 -1.312198 -10.382450 -1.312198 -1.312198
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-1.312198 -1.258706 -1.312198 -1.312198 -1.312198 -1.312198 -10.382450 -1.312198
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-1.258706 -1.312198 -1.312198 -1.312198 -1.312198 -1.312198 -1.312198 -10.382450
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Hubbard matrix :
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7.634171 -0.019721 -0.019721 -0.019721 -0.019721 -0.019721 -0.019721 -0.225937
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-0.019721 7.634171 -0.019721 -0.019721 -0.019721 -0.019721 -0.225937 -0.019721
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-0.019721 -0.019721 7.634171 -0.019721 -0.019721 -0.225937 -0.019721 -0.019721
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-0.019721 -0.019721 -0.019721 7.634171 -0.225937 -0.019721 -0.019721 -0.019721
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-0.019721 -0.019721 -0.019721 -0.225937 7.634171 -0.019721 -0.019721 -0.019721
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-0.019721 -0.019721 -0.225937 -0.019721 -0.019721 7.634171 -0.019721 -0.019721
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-0.019721 -0.225937 -0.019721 -0.019721 -0.019721 -0.019721 7.634171 -0.019721
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-0.225937 -0.019721 -0.019721 -0.019721 -0.019721 -0.019721 -0.019721 7.634171
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