mirror of https://gitlab.com/QEF/q-e.git
74 lines
1.9 KiB
Plaintext
74 lines
1.9 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 0 1 Ni 3d 5.8975
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2 2 O 0 2 O 2p 20.1182
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3 2 O 0 2 O 2p 20.1182
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=-------------------------------------------------------------------=
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Hubbard V parameters:
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(adapted for a 3x3x3 supercell)
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Atom 1 Atom 2 Distance (Bohr) Hubbard V (eV)
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1 Ni 1 Ni 0.000000 5.8975
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1 Ni 11 O 3.719418 3.5324
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1 Ni 19 O 3.719418 3.5324
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2 O 2 O 0.000000 20.1182
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2 O 57 Ni 3.719418 3.5324
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2 O 23 O 5.073616 7.8960
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3 O 3 O 0.000000 20.1182
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3 O 69 Ni 3.719418 3.5324
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3 O 58 O 5.073616 7.8960
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=-------------------------------------------------------------------=
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chi0 matrix :
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-0.217737 0.091946 0.091946
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0.091946 -0.157485 0.064488
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0.091946 0.064488 -0.157485
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chi matrix :
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-0.076705 0.025561 0.025561
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0.025561 -0.043775 0.016008
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0.025561 0.016008 -0.043775
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chi0^{-1} matrix :
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-27.836103 -27.521459 -27.521459
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-27.521459 -34.839430 -30.334368
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-27.521459 -30.334368 -34.839430
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chi^{-1} matrix :
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-33.733593 -31.053838 -31.053838
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-31.053838 -54.957677 -38.230323
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-31.053838 -38.230323 -54.957677
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Hubbard matrix :
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5.897490 3.532379 3.532379
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3.532379 20.118247 7.895955
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3.532379 7.895955 20.118247
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