mirror of https://gitlab.com/QEF/q-e.git
101 lines
4.4 KiB
Plaintext
101 lines
4.4 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 manifold Hubbard U (eV)
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1 1 Au 1 1 Au 5d 6.4417
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=-------------------------------------------------------------------------------=
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chi0 matrix :
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-0.076454 0.007014 0.007014 0.007014 0.007014 0.007014 0.007014 0.001244
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0.007014 -0.076454 0.007014 0.007014 0.007014 0.007014 0.001244 0.007014
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0.007014 0.007014 -0.076454 0.007014 0.007014 0.001244 0.007014 0.007014
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0.007014 0.007014 0.007014 -0.076454 0.001244 0.007014 0.007014 0.007014
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0.007014 0.007014 0.007014 0.001244 -0.076454 0.007014 0.007014 0.007014
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0.007014 0.007014 0.001244 0.007014 0.007014 -0.076454 0.007014 0.007014
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0.007014 0.001244 0.007014 0.007014 0.007014 0.007014 -0.076454 0.007014
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0.001244 0.007014 0.007014 0.007014 0.007014 0.007014 0.007014 -0.076454
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chi matrix :
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-0.050127 0.003209 0.003209 0.003209 0.003209 0.003209 0.003209 0.002573
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0.003209 -0.050127 0.003209 0.003209 0.003209 0.003209 0.002573 0.003209
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0.003209 0.003209 -0.050127 0.003209 0.003209 0.002573 0.003209 0.003209
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0.003209 0.003209 0.003209 -0.050127 0.002573 0.003209 0.003209 0.003209
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0.003209 0.003209 0.003209 0.002573 -0.050127 0.003209 0.003209 0.003209
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0.003209 0.003209 0.002573 0.003209 0.003209 -0.050127 0.003209 0.003209
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0.003209 0.002573 0.003209 0.003209 0.003209 0.003209 -0.050127 0.003209
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0.002573 0.003209 0.003209 0.003209 0.003209 0.003209 0.003209 -0.050127
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chi0^{-1} matrix :
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-14.411126 -2.372933 -2.372933 -2.372933 -2.372933 -2.372933 -2.372933 -1.540749
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-2.372933 -14.411126 -2.372933 -2.372933 -2.372933 -2.372933 -1.540749 -2.372933
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-2.372933 -2.372933 -14.411126 -2.372933 -2.372933 -1.540749 -2.372933 -2.372933
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-2.372933 -2.372933 -2.372933 -14.411126 -1.540749 -2.372933 -2.372933 -2.372933
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-2.372933 -2.372933 -2.372933 -1.540749 -14.411126 -2.372933 -2.372933 -2.372933
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-2.372933 -2.372933 -1.540749 -2.372933 -2.372933 -14.411126 -2.372933 -2.372933
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-2.372933 -1.540749 -2.372933 -2.372933 -2.372933 -2.372933 -14.411126 -2.372933
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-1.540749 -2.372933 -2.372933 -2.372933 -2.372933 -2.372933 -2.372933 -14.411126
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chi^{-1} matrix :
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-20.852776 -2.100952 -2.100952 -2.100952 -2.100952 -2.100952 -2.100952 -1.877421
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-2.100952 -20.852776 -2.100952 -2.100952 -2.100952 -2.100952 -1.877421 -2.100952
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-2.100952 -2.100952 -20.852776 -2.100952 -2.100952 -1.877421 -2.100952 -2.100952
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-2.100952 -2.100952 -2.100952 -20.852776 -1.877421 -2.100952 -2.100952 -2.100952
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-2.100952 -2.100952 -2.100952 -1.877421 -20.852776 -2.100952 -2.100952 -2.100952
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-2.100952 -2.100952 -1.877421 -2.100952 -2.100952 -20.852776 -2.100952 -2.100952
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-2.100952 -1.877421 -2.100952 -2.100952 -2.100952 -2.100952 -20.852776 -2.100952
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-1.877421 -2.100952 -2.100952 -2.100952 -2.100952 -2.100952 -2.100952 -20.852776
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Hubbard matrix :
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6.441651 -0.271982 -0.271982 -0.271982 -0.271982 -0.271982 -0.271982 0.336671
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-0.271982 6.441651 -0.271982 -0.271982 -0.271982 -0.271982 0.336671 -0.271982
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-0.271982 -0.271982 6.441651 -0.271982 -0.271982 0.336671 -0.271982 -0.271982
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-0.271982 -0.271982 -0.271982 6.441651 0.336671 -0.271982 -0.271982 -0.271982
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-0.271982 -0.271982 -0.271982 0.336671 6.441651 -0.271982 -0.271982 -0.271982
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-0.271982 -0.271982 0.336671 -0.271982 -0.271982 6.441651 -0.271982 -0.271982
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-0.271982 0.336671 -0.271982 -0.271982 -0.271982 -0.271982 6.441651 -0.271982
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0.336671 -0.271982 -0.271982 -0.271982 -0.271982 -0.271982 -0.271982 6.441651
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