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author | muon-spectroscopy-computational-project |
---|---|
date | Tue, 18 Jul 2023 13:26:57 +0000 |
parents | 16ef6bc73b17 |
children |
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Quantum average of hyperfine tensor calculated on Si.cell. Scheme details: Monte Carlo Normal Displacements Scheme Displaces all atoms along chosen phonon modes, randomly, with amplitude determined by the desired temperature. Since they already follow a normal distribution, all points have equal weight. ------------------------- Modes: [ 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20] Phonon frequencies: 157.62262900000002 157.62262900000002 157.62262900000002 157.62262900000002 157.62262900000002 157.62262900000002 401.5665540000001 401.5665540000001 401.5665540000001 401.5665540000001 401.5665540000001 401.5665540000001 439.03447400000016 439.03447400000016 439.03447400000016 439.03447400000016 439.03447400000016 439.03447400000016 506.1298540000001 506.1298540000001 506.1298540000001 cm^-1 Displacement vectors: [[-0.18229727 -0.32638893 -0.03078031] [-0.04387154 -0.13106176 0.30297259] [ 0.17538467 0.32638893 0.06477811] [ 0.04387154 0.22662018 0.29605998] [ 0.18229727 -0.27264365 -0.06477811] [-0.00987374 -0.22662018 -0.30297259] [ 0.00987374 0.13106176 -0.29605998] [-0.17538467 0.27264365 0.03078031]] [[-0.132492 0.28531992 0.00298115] [ 0.40410302 -0.13733182 0.11692443] [-0.05332301 -0.28531992 -0.1925135 ] [-0.40410302 -0.05816283 -0.06889057] [ 0.132492 -0.33335378 0.1925135 ] [ 0.21457067 0.05816283 -0.11692443] [-0.21457067 0.13733182 0.06889057] [ 0.05332301 0.33335378 -0.00298115]] [[-0.33097495 0.08266987 -0.00479528] [-0.00972614 -0.34951037 -0.11572671] [ 0.23684209 -0.08266987 -0.13599899] [ 0.00972614 0.21830667 -0.20985956] [ 0.33097495 0.24291641 0.13599899] [-0.15052041 -0.21830667 0.11572671] [ 0.15052041 0.34951037 0.20985956] [-0.23684209 -0.24291641 0.00479528]] [[ 2.35321224e-01 -1.29339370e-01 -2.05924437e-02] [ 1.42989780e-01 -1.42794304e-01 -1.26378822e-01] [ 1.46536031e-01 1.29339370e-01 -3.94966245e-01] [-1.42989780e-01 -2.31579497e-01 2.55478433e-01] [-2.35321224e-01 2.39759077e-04 3.94966245e-01] [-2.72568909e-01 2.31579497e-01 1.26378822e-01] [ 2.72568909e-01 1.42794304e-01 -2.55478433e-01] [-1.46536031e-01 -2.39759077e-04 2.05924437e-02]] [[ 0.185176 0.19514295 -0.01517808] [ 0.04914652 0.00698314 -0.33936736] [ 0.37132414 -0.19514295 0.18493635] [-0.04914652 0.19313129 0.21713278] [-0.185176 -0.07290837 -0.18493635] [ 0.2189048 -0.19313129 0.33936736] [-0.2189048 -0.00698314 -0.21713278] [-0.37132414 0.07290837 0.01517808]] [[-0.0017119 0.02047105 -0.49836359] [ 0.24863625 0.26714473 -0.00134176] [-0.03079399 -0.02047105 0.00684378] [-0.24863625 0.23806264 -0.03384765] [ 0.0017119 0.01471836 -0.00684378] [-0.24288356 -0.23806264 0.00134176] [ 0.24288356 -0.26714473 0.03384765] [ 0.03079399 -0.01471836 0.49836359]] [[-0.07146985 -0.20018573 -0.0925623 ] [ 0.1523907 0.38931326 0.14649988] [ 0.07146985 -0.20018573 0.0925623 ] [ 0.1523907 -0.38931326 -0.14649988] [-0.07146985 0.20018573 0.0925623 ] [-0.1523907 -0.38931326 0.14649988] [-0.1523907 0.38931326 -0.14649988] [ 0.07146985 0.20018573 -0.0925623 ]] [[-3.46498593e-01 -1.97382238e-01 -2.45913000e-06] [ 1.97227688e-01 -2.03269327e-01 -1.03739079e-01] [ 3.46498593e-01 -1.97382238e-01 2.45913000e-06] [ 1.97227688e-01 2.03269327e-01 1.03739079e-01] [-3.46498593e-01 1.97382238e-01 2.45913000e-06] [-1.97227688e-01 2.03269327e-01 -1.03739079e-01] [-1.97227688e-01 -2.03269327e-01 1.03739079e-01] [ 3.46498593e-01 1.97382238e-01 -2.45913000e-06]] [[-0.0055743 -0.23929332 -0.00121731] [-0.29880574 0.10675833 -0.30335449] [ 0.0055743 -0.23929332 0.00121731] [-0.29880574 -0.10675833 0.30335449] [-0.0055743 0.23929332 0.00121731] [ 0.29880574 -0.10675833 -0.30335449] [ 0.29880574 0.10675833 0.30335449] [ 0.0055743 0.23929332 -0.00121731]] [[ 0.01343942 0.03803883 -0.49135563] [-0.02827029 -0.07379457 -0.02640502] [-0.01343942 0.03803883 0.49135563] [-0.02827029 0.07379457 0.02640502] [ 0.01343942 -0.03803883 0.49135563] [ 0.02827029 0.07379457 -0.02640502] [ 0.02827029 -0.07379457 0.02640502] [-0.01343942 -0.03803883 -0.49135563]] [[-3.52047334e-01 2.21508059e-01 1.00618715e-04] [-2.36572906e-01 1.03783320e-01 1.01287349e-01] [ 3.52047334e-01 2.21508059e-01 -1.00618715e-04] [-2.36572906e-01 -1.03783320e-01 -1.01287349e-01] [-3.52047334e-01 -2.21508059e-01 -1.00618715e-04] [ 2.36572906e-01 -1.03783320e-01 1.01287349e-01] [ 2.36572906e-01 1.03783320e-01 -1.01287349e-01] [ 3.52047334e-01 -2.21508059e-01 1.00618715e-04]] [[-0.0261107 0.25137991 -0.00060915] [ 0.20451772 0.17176383 -0.33881513] [ 0.0261107 0.25137991 0.00060915] [ 0.20451772 -0.17176383 0.33881513] [-0.0261107 -0.25137991 0.00060915] [-0.20451772 -0.17176383 -0.33881513] [-0.20451772 0.17176383 0.33881513] [ 0.0261107 -0.25137991 -0.00060915]] [[-0.20877514 -0.06073028 -0.00067728] [-0.08484701 0.40444535 0.05077021] [ 0.24453015 0.06073028 -0.35626269] [ 0.08484701 -0.04885994 0.0150152 ] [ 0.20877514 0.12651568 0.35626269] [ 0.27209297 0.04885994 -0.05077021] [-0.27209297 -0.40444535 -0.0150152 ] [-0.24453015 -0.12651568 0.00067728]] [[ 0.02582717 -0.21810839 0.01506382] [ 0.14853047 -0.11164341 -0.17045798] [-0.3638025 0.21810839 -0.15127903] [-0.14853047 0.27798626 0.16751735] [-0.02582717 0.21516776 0.15127903] [ 0.28474568 -0.27798626 0.17045798] [-0.28474568 0.11164341 -0.16751735] [ 0.3638025 -0.21516776 -0.01506382]] [[-0.00109607 0.03443808 -0.4970452 ] [-0.2482422 -0.25533597 0.02680904] [-0.01765348 -0.03443808 -0.00293067] [ 0.2482422 -0.23877856 0.04555859] [ 0.00109607 0.03792955 0.00293067] [ 0.25173367 0.23877856 -0.02680904] [-0.25173367 0.25533597 -0.04555859] [ 0.01765348 -0.03792955 0.4970452 ]] [[-0.06406352 0.38912896 0.05189958] [-0.0095511 0.00897821 0.27259296] [-0.07286359 -0.38912896 0.0251431 ] [ 0.0095511 0.01777827 0.40952008] [ 0.06406352 0.29298409 -0.0251431 ] [-0.08659377 -0.01777827 -0.27259296] [ 0.08659377 -0.00897821 -0.40952008] [ 0.07286359 -0.29298409 -0.05189958]] [[ 0.44678146 0.01854844 0.00500064] [-0.01004145 -0.08702755 0.36326026] [ 0.14278679 -0.01854844 -0.12493894] [ 0.01004145 0.21696713 -0.22630799] [-0.44678146 0.11840384 0.12493894] [ 0.10989685 -0.21696713 -0.36326026] [-0.10989685 0.08702755 0.22630799] [-0.14278679 -0.11840384 -0.00500064]] [[-4.50209703e-02 -2.13984094e-01 -3.42616356e-04] [ 3.98652029e-01 -3.32993871e-02 1.06690193e-01] [ 1.78448684e-01 2.13984094e-01 2.89725812e-01] [-3.98652029e-01 -2.56769041e-01 -2.67375201e-02] [ 4.50209703e-02 2.93936768e-01 -2.89725812e-01] [ 1.09268833e-01 2.56769041e-01 -1.06690193e-01] [-1.09268833e-01 3.32993871e-02 2.67375201e-02] [-1.78448684e-01 -2.93936768e-01 3.42616356e-04]] [[-0.04536938 0.34931639 0.03032617] [ 0.04536938 -0.34931639 -0.03032617] [-0.04536938 0.34931639 0.03032617] [ 0.04536938 -0.34931639 -0.03032617] [-0.04536938 0.34931639 0.03032617] [ 0.04536938 -0.34931639 -0.03032617] [ 0.04536938 -0.34931639 -0.03032617] [-0.04536938 0.34931639 0.03032617]] [[ 0.19550212 0.05058642 -0.29020671] [-0.19550212 -0.05058642 0.29020671] [ 0.19550212 0.05058642 -0.29020671] [-0.19550212 -0.05058642 0.29020671] [ 0.19550212 0.05058642 -0.29020671] [-0.19550212 -0.05058642 0.29020671] [-0.19550212 -0.05058642 0.29020671] [ 0.19550212 0.05058642 -0.29020671]] [[-0.29106793 -0.02047121 -0.19965066] [ 0.29106793 0.02047121 0.19965066] [-0.29106793 -0.02047121 -0.19965066] [ 0.29106793 0.02047121 0.19965066] [-0.29106793 -0.02047121 -0.19965066] [ 0.29106793 0.02047121 0.19965066] [ 0.29106793 0.02047121 0.19965066] [-0.29106793 -0.02047121 -0.19965066]] Temperature: 0.0 K (displacements), 0.0 K (weights) ------------------------- Averaged value: [[16.9967 -1.0079 1.0534] [-1.0079 20.9643 0.3008] [ 1.0534 0.3008 15.061 ]] All values, by configuration: Conf: 0 (Weight = 1.0) [[16.9967 -1.0079 1.0534] [-1.0079 20.9643 0.3008] [ 1.0534 0.3008 15.061 ]]