----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:26:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/m (84) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.935015400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.935015400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.750352390000000 Atomic positions (fractional): *1 P 0.64981753804933 0.06305181121252 0.00000000000000 30.974 2 P 0.35018246195067 0.93694818878748 0.00000000000000 30.974 3 P 0.06305181121252 0.35018246195067 0.50000000000000 30.974 4 P 0.93694818878748 0.64981753804933 0.50000000000000 30.974 *5 S 0.21683455360681 0.32465170618426 0.67388946405108 32.065 6 S 0.67534829381574 0.21683455360681 0.17388946405108 32.065 *7 S 0.17564429275944 0.17637045467355 0.00000000000000 32.065 8 S 0.82362954532645 0.17564429275944 0.50000000000000 32.065 9 S 0.17637045467355 0.82435570724056 0.50000000000000 32.065 10 S 0.82435570724056 0.82362954532645 0.00000000000000 32.065 11 S 0.21683455360681 0.32465170618426 0.32611053594892 32.065 12 S 0.67534829381574 0.21683455360681 0.82611053594892 32.065 13 S 0.32465170618426 0.78316544639319 0.82611053594892 32.065 14 S 0.78316544639319 0.67534829381574 0.32611053594892 32.065 15 S 0.78316544639319 0.67534829381574 0.67388946405108 32.065 16 S 0.32465170618426 0.78316544639319 0.17388946405108 32.065 *17 Th 0.00000000000000 0.00000000000000 0.75000000000000 232.038 18 Th 0.00000000000000 0.00000000000000 0.25000000000000 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.935015400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.935015400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.750352390000000 Atomic positions (fractional): *1 P 0.64981753804933 0.06305181121252 0.00000000000000 30.974 > 1 2 P 0.35018246195067 0.93694818878748 0.00000000000000 30.974 > 2 3 P 0.06305181121252 0.35018246195067 0.50000000000000 30.974 > 3 4 P 0.93694818878748 0.64981753804933 0.50000000000000 30.974 > 4 *5 S 0.21683455360681 0.32465170618426 0.67388946405108 32.065 > 5 6 S 0.67534829381574 0.21683455360681 0.17388946405108 32.065 > 6 *7 S 0.17564429275944 0.17637045467355 0.00000000000000 32.065 > 7 8 S 0.82362954532645 0.17564429275944 0.50000000000000 32.065 > 8 9 S 0.17637045467355 0.82435570724056 0.50000000000000 32.065 > 9 10 S 0.82435570724056 0.82362954532645 0.00000000000000 32.065 > 10 11 S 0.21683455360681 0.32465170618426 0.32611053594892 32.065 > 11 12 S 0.67534829381574 0.21683455360681 0.82611053594892 32.065 > 12 13 S 0.32465170618426 0.78316544639319 0.82611053594892 32.065 > 13 14 S 0.78316544639319 0.67534829381574 0.32611053594892 32.065 > 14 15 S 0.78316544639319 0.67534829381574 0.67388946405108 32.065 > 15 16 S 0.32465170618426 0.78316544639319 0.17388946405108 32.065 > 16 *17 Th 0.00000000000000 0.00000000000000 0.75000000000000 232.038 > 17 18 Th 0.00000000000000 0.00000000000000 0.25000000000000 232.038 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.870030800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.870030800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.500704780000000 Atomic positions (fractional): *1 P 0.32490876902466 0.03152590560626 0.00000000000000 30.974 > 1 2 P 0.82490876902467 0.03152590560626 0.00000000000000 30.974 > 1 3 P 0.32490876902466 0.53152590560626 0.00000000000000 30.974 > 1 4 P 0.82490876902467 0.53152590560626 0.00000000000000 30.974 > 1 5 P 0.32490876902466 0.03152590560626 0.50000000000000 30.974 > 1 6 P 0.82490876902467 0.03152590560626 0.50000000000000 30.974 > 1 7 P 0.32490876902466 0.53152590560626 0.50000000000000 30.974 > 1 8 P 0.82490876902467 0.53152590560626 0.50000000000000 30.974 > 1 9 P 0.17509123097533 0.46847409439374 0.00000000000000 30.974 > 2 10 P 0.67509123097533 0.46847409439374 0.00000000000000 30.974 > 2 11 P 0.17509123097533 0.96847409439374 0.00000000000000 30.974 > 2 12 P 0.67509123097533 0.96847409439374 0.00000000000000 30.974 > 2 13 P 0.17509123097533 0.46847409439374 0.50000000000000 30.974 > 2 14 P 0.67509123097533 0.46847409439374 0.50000000000000 30.974 > 2 15 P 0.17509123097533 0.96847409439374 0.50000000000000 30.974 > 2 16 P 0.67509123097533 0.96847409439374 0.50000000000000 30.974 > 2 17 P 0.03152590560626 0.17509123097533 0.25000000000000 30.974 > 3 18 P 0.53152590560626 0.17509123097533 0.25000000000000 30.974 > 3 19 P 0.03152590560626 0.67509123097533 0.25000000000000 30.974 > 3 20 P 0.53152590560626 0.67509123097533 0.25000000000000 30.974 > 3 21 P 0.03152590560626 0.17509123097533 0.75000000000000 30.974 > 3 22 P 0.53152590560626 0.17509123097533 0.75000000000000 30.974 > 3 23 P 0.03152590560626 0.67509123097533 0.75000000000000 30.974 > 3 24 P 0.53152590560626 0.67509123097533 0.75000000000000 30.974 > 3 25 P 0.46847409439374 0.32490876902466 0.25000000000000 30.974 > 4 26 P 0.96847409439374 0.32490876902466 0.25000000000000 30.974 > 4 27 P 0.46847409439374 0.82490876902467 0.25000000000000 30.974 > 4 28 P 0.96847409439374 0.82490876902467 0.25000000000000 30.974 > 4 29 P 0.46847409439374 0.32490876902466 0.75000000000000 30.974 > 4 30 P 0.96847409439374 0.32490876902466 0.75000000000000 30.974 > 4 31 P 0.46847409439374 0.82490876902467 0.75000000000000 30.974 > 4 32 P 0.96847409439374 0.82490876902467 0.75000000000000 30.974 > 4 *33 S 0.10841727680340 0.16232585309213 0.33694473202554 32.065 > 5 34 S 0.60841727680340 0.16232585309213 0.33694473202554 32.065 > 5 35 S 0.10841727680340 0.66232585309213 0.33694473202554 32.065 > 5 36 S 0.60841727680340 0.66232585309213 0.33694473202554 32.065 > 5 37 S 0.10841727680340 0.16232585309213 0.83694473202554 32.065 > 5 38 S 0.60841727680340 0.16232585309213 0.83694473202554 32.065 > 5 39 S 0.10841727680340 0.66232585309213 0.83694473202554 32.065 > 5 40 S 0.60841727680340 0.66232585309213 0.83694473202554 32.065 > 5 41 S 0.33767414690787 0.10841727680340 0.08694473202554 32.065 > 6 42 S 0.83767414690787 0.10841727680340 0.08694473202554 32.065 > 6 43 S 0.33767414690787 0.60841727680340 0.08694473202554 32.065 > 6 44 S 0.83767414690787 0.60841727680340 0.08694473202554 32.065 > 6 45 S 0.33767414690787 0.10841727680340 0.58694473202554 32.065 > 6 46 S 0.83767414690787 0.10841727680340 0.58694473202554 32.065 > 6 47 S 0.33767414690787 0.60841727680340 0.58694473202554 32.065 > 6 48 S 0.83767414690787 0.60841727680340 0.58694473202554 32.065 > 6 *49 S 0.08782214637972 0.08818522733677 0.00000000000000 32.065 > 7 50 S 0.58782214637972 0.08818522733677 0.00000000000000 32.065 > 7 51 S 0.08782214637972 0.58818522733677 0.00000000000000 32.065 > 7 52 S 0.58782214637972 0.58818522733677 0.00000000000000 32.065 > 7 53 S 0.08782214637972 0.08818522733677 0.50000000000000 32.065 > 7 54 S 0.58782214637972 0.08818522733677 0.50000000000000 32.065 > 7 55 S 0.08782214637972 0.58818522733677 0.50000000000000 32.065 > 7 56 S 0.58782214637972 0.58818522733677 0.50000000000000 32.065 > 7 57 S 0.41181477266323 0.08782214637972 0.25000000000000 32.065 > 8 58 S 0.91181477266323 0.08782214637972 0.25000000000000 32.065 > 8 59 S 0.41181477266323 0.58782214637972 0.25000000000000 32.065 > 8 60 S 0.91181477266323 0.58782214637972 0.25000000000000 32.065 > 8 61 S 0.41181477266323 0.08782214637972 0.75000000000000 32.065 > 8 62 S 0.91181477266323 0.08782214637972 0.75000000000000 32.065 > 8 63 S 0.41181477266323 0.58782214637972 0.75000000000000 32.065 > 8 64 S 0.91181477266323 0.58782214637972 0.75000000000000 32.065 > 8 65 S 0.08818522733677 0.41217785362028 0.25000000000000 32.065 > 9 66 S 0.58818522733677 0.41217785362028 0.25000000000000 32.065 > 9 67 S 0.08818522733677 0.91217785362028 0.25000000000000 32.065 > 9 68 S 0.58818522733677 0.91217785362028 0.25000000000000 32.065 > 9 69 S 0.08818522733677 0.41217785362028 0.75000000000000 32.065 > 9 70 S 0.58818522733677 0.41217785362028 0.75000000000000 32.065 > 9 71 S 0.08818522733677 0.91217785362028 0.75000000000000 32.065 > 9 72 S 0.58818522733677 0.91217785362028 0.75000000000000 32.065 > 9 73 S 0.41217785362028 0.41181477266323 0.00000000000000 32.065 > 10 74 S 0.91217785362028 0.41181477266323 0.00000000000000 32.065 > 10 75 S 0.41217785362028 0.91181477266323 0.00000000000000 32.065 > 10 76 S 0.91217785362028 0.91181477266323 0.00000000000000 32.065 > 10 77 S 0.41217785362028 0.41181477266323 0.50000000000000 32.065 > 10 78 S 0.91217785362028 0.41181477266323 0.50000000000000 32.065 > 10 79 S 0.41217785362028 0.91181477266323 0.50000000000000 32.065 > 10 80 S 0.91217785362028 0.91181477266323 0.50000000000000 32.065 > 10 81 S 0.10841727680340 0.16232585309213 0.16305526797446 32.065 > 11 82 S 0.60841727680340 0.16232585309213 0.16305526797446 32.065 > 11 83 S 0.10841727680340 0.66232585309213 0.16305526797446 32.065 > 11 84 S 0.60841727680340 0.66232585309213 0.16305526797446 32.065 > 11 85 S 0.10841727680340 0.16232585309213 0.66305526797446 32.065 > 11 86 S 0.60841727680340 0.16232585309213 0.66305526797446 32.065 > 11 87 S 0.10841727680340 0.66232585309213 0.66305526797446 32.065 > 11 88 S 0.60841727680340 0.66232585309213 0.66305526797446 32.065 > 11 89 S 0.33767414690787 0.10841727680340 0.41305526797446 32.065 > 12 90 S 0.83767414690787 0.10841727680340 0.41305526797446 32.065 > 12 91 S 0.33767414690787 0.60841727680340 0.41305526797446 32.065 > 12 92 S 0.83767414690787 0.60841727680340 0.41305526797446 32.065 > 12 93 S 0.33767414690787 0.10841727680340 0.91305526797446 32.065 > 12 94 S 0.83767414690787 0.10841727680340 0.91305526797446 32.065 > 12 95 S 0.33767414690787 0.60841727680340 0.91305526797446 32.065 > 12 96 S 0.83767414690787 0.60841727680340 0.91305526797446 32.065 > 12 97 S 0.16232585309213 0.39158272319660 0.41305526797446 32.065 > 13 98 S 0.66232585309213 0.39158272319660 0.41305526797446 32.065 > 13 99 S 0.16232585309213 0.89158272319660 0.41305526797446 32.065 > 13 100 S 0.66232585309213 0.89158272319660 0.41305526797446 32.065 > 13 101 S 0.16232585309213 0.39158272319660 0.91305526797446 32.065 > 13 102 S 0.66232585309213 0.39158272319660 0.91305526797446 32.065 > 13 103 S 0.16232585309213 0.89158272319660 0.91305526797446 32.065 > 13 104 S 0.66232585309213 0.89158272319660 0.91305526797446 32.065 > 13 105 S 0.39158272319660 0.33767414690787 0.16305526797446 32.065 > 14 106 S 0.89158272319660 0.33767414690787 0.16305526797446 32.065 > 14 107 S 0.39158272319660 0.83767414690787 0.16305526797446 32.065 > 14 108 S 0.89158272319660 0.83767414690787 0.16305526797446 32.065 > 14 109 S 0.39158272319660 0.33767414690787 0.66305526797446 32.065 > 14 110 S 0.89158272319660 0.33767414690787 0.66305526797446 32.065 > 14 111 S 0.39158272319660 0.83767414690787 0.66305526797446 32.065 > 14 112 S 0.89158272319660 0.83767414690787 0.66305526797446 32.065 > 14 113 S 0.39158272319660 0.33767414690787 0.33694473202554 32.065 > 15 114 S 0.89158272319660 0.33767414690787 0.33694473202554 32.065 > 15 115 S 0.39158272319660 0.83767414690787 0.33694473202554 32.065 > 15 116 S 0.89158272319660 0.83767414690787 0.33694473202554 32.065 > 15 117 S 0.39158272319660 0.33767414690787 0.83694473202554 32.065 > 15 118 S 0.89158272319660 0.33767414690787 0.83694473202554 32.065 > 15 119 S 0.39158272319660 0.83767414690787 0.83694473202554 32.065 > 15 120 S 0.89158272319660 0.83767414690787 0.83694473202554 32.065 > 15 121 S 0.16232585309213 0.39158272319660 0.08694473202554 32.065 > 16 122 S 0.66232585309213 0.39158272319660 0.08694473202554 32.065 > 16 123 S 0.16232585309213 0.89158272319660 0.08694473202554 32.065 > 16 124 S 0.66232585309213 0.89158272319660 0.08694473202554 32.065 > 16 125 S 0.16232585309213 0.39158272319660 0.58694473202554 32.065 > 16 126 S 0.66232585309213 0.39158272319660 0.58694473202554 32.065 > 16 127 S 0.16232585309213 0.89158272319660 0.58694473202554 32.065 > 16 128 S 0.66232585309213 0.89158272319660 0.58694473202554 32.065 > 16 *129 Th 0.00000000000000 0.00000000000000 0.37500000000000 232.038 > 17 130 Th 0.50000000000000 0.00000000000000 0.37500000000000 232.038 > 17 131 Th 0.00000000000000 0.50000000000000 0.37500000000000 232.038 > 17 132 Th 0.50000000000000 0.50000000000000 0.37500000000000 232.038 > 17 133 Th 0.00000000000000 0.00000000000000 0.87500000000000 232.038 > 17 134 Th 0.50000000000000 0.00000000000000 0.87500000000000 232.038 > 17 135 Th 0.00000000000000 0.50000000000000 0.87500000000000 232.038 > 17 136 Th 0.50000000000000 0.50000000000000 0.87500000000000 232.038 > 17 137 Th 0.00000000000000 0.00000000000000 0.12500000000000 232.038 > 18 138 Th 0.50000000000000 0.00000000000000 0.12500000000000 232.038 > 18 139 Th 0.00000000000000 0.50000000000000 0.12500000000000 232.038 > 18 140 Th 0.50000000000000 0.50000000000000 0.12500000000000 232.038 > 18 141 Th 0.00000000000000 0.00000000000000 0.62500000000000 232.038 > 18 142 Th 0.50000000000000 0.00000000000000 0.62500000000000 232.038 > 18 143 Th 0.00000000000000 0.50000000000000 0.62500000000000 232.038 > 18 144 Th 0.50000000000000 0.50000000000000 0.62500000000000 232.038 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9284703 0.0000141 0.0000000 -0.0000141 4.9284703 0.0000000 0.0000000 0.0000000 6.4042456 -------------------------- Born effective charges -------------------------- 1 P 2.2562416 0.2516012 0.0000000 -0.0823382 1.1289300 0.0000000 0.0000000 0.0000000 2.9470958 2 P 2.2562416 0.2516012 0.0000000 -0.0823382 1.1289300 0.0000000 0.0000000 0.0000000 2.9470958 3 P 1.1289300 0.0823382 0.0000000 -0.2516012 2.2562416 0.0000000 0.0000000 0.0000000 2.9470958 4 P 1.1289300 0.0823382 0.0000000 -0.2516012 2.2562416 0.0000000 0.0000000 0.0000000 2.9470958 5 S -0.6030225 -0.1599961 -0.2914229 -0.1404899 -1.8262768 0.7769758 -0.2778643 0.8237339 -1.8524486 6 S -1.8262768 0.1404899 -0.7769758 0.1599961 -0.6030225 -0.2914229 -0.8237339 -0.2778643 -1.8524486 7 S -1.7580346 0.3773046 0.0000000 0.2206209 -0.7145493 0.0000000 0.0000000 0.0000000 -2.1643044 8 S -0.7145493 -0.2206209 0.0000000 -0.3773046 -1.7580346 0.0000000 0.0000000 0.0000000 -2.1643044 9 S -0.7145493 -0.2206209 0.0000000 -0.3773046 -1.7580346 0.0000000 0.0000000 0.0000000 -2.1643044 10 S -1.7580346 0.3773046 0.0000000 0.2206209 -0.7145493 0.0000000 0.0000000 0.0000000 -2.1643044 11 S -0.6030225 -0.1599961 0.2914229 -0.1404899 -1.8262768 -0.7769758 0.2778643 -0.8237339 -1.8524486 12 S -1.8262768 0.1404899 0.7769758 0.1599961 -0.6030225 0.2914229 0.8237339 0.2778643 -1.8524486 13 S -1.8262768 0.1404899 -0.7769758 0.1599961 -0.6030225 -0.2914229 -0.8237339 -0.2778643 -1.8524486 14 S -0.6030225 -0.1599961 -0.2914229 -0.1404899 -1.8262768 0.7769758 -0.2778643 0.8237339 -1.8524486 15 S -0.6030225 -0.1599961 0.2914229 -0.1404899 -1.8262768 -0.7769758 0.2778643 -0.8237339 -1.8524486 16 S -1.8262768 0.1404899 0.7769758 0.1599961 -0.6030225 0.2914229 0.8237339 0.2778643 -1.8524486 17 Th 3.9460110 -0.4516105 0.0000000 0.4516105 3.9460110 0.0000000 0.0000000 0.0000000 5.8442117 18 Th 3.9460110 -0.4516105 0.0000000 0.4516105 3.9460110 0.0000000 0.0000000 0.0000000 5.8442117 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1584 Number of blocks in projector: 1584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 246 eigenvectors found. (2) Block: 500 / 576 (2) 246 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 358 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 218 Use standard eigh solver. Tree of FC basis block matrices: - (1584, 1563), data: False |-- (218, 214), data: True |-- (358, 352), data: True |-- (432, 425), data: True |-- (576, 572), data: False |-- (576, 572), data: False |-- (576, 8), data: (576, 12) @ (12, 8) |-- (76, 72), data: True |-- (250, 246), data: True |-- (250, 246), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 2.857 Solver_block: 200 / 320 - Time: 2.912 Solver_block: 300 / 320 - Time: 2.916 Solver_block: 320 / 320 - Time: 0.677 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.457 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1584 Number of blocks in projector: 1584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 246 eigenvectors found. (2) Block: 500 / 576 (2) 246 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 358 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 218 Use standard eigh solver. Tree of FC basis block matrices: - (1584, 1563), data: False |-- (218, 214), data: True |-- (358, 352), data: True |-- (432, 425), data: True |-- (576, 572), data: False |-- (576, 572), data: False |-- (576, 8), data: (576, 12) @ (12, 8) |-- (76, 72), data: True |-- (250, 246), data: True |-- (250, 246), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:26:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:26:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/m (84) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.935015400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.935015400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.750352390000000 Atomic positions (fractional): 1 P 0.64981753804933 0.06305181121252 0.00000000000000 30.974 2 P 0.35018246195067 0.93694818878748 0.00000000000000 30.974 3 P 0.06305181121252 0.35018246195067 0.50000000000000 30.974 4 P 0.93694818878748 0.64981753804933 0.50000000000000 30.974 5 S 0.21683455360681 0.32465170618426 0.67388946405108 32.065 6 S 0.67534829381574 0.21683455360681 0.17388946405108 32.065 7 S 0.17564429275944 0.17637045467355 0.00000000000000 32.065 8 S 0.82362954532645 0.17564429275944 0.50000000000000 32.065 9 S 0.17637045467355 0.82435570724056 0.50000000000000 32.065 10 S 0.82435570724056 0.82362954532645 0.00000000000000 32.065 11 S 0.21683455360681 0.32465170618426 0.32611053594892 32.065 12 S 0.67534829381574 0.21683455360681 0.82611053594892 32.065 13 S 0.32465170618426 0.78316544639319 0.82611053594892 32.065 14 S 0.78316544639319 0.67534829381574 0.32611053594892 32.065 15 S 0.78316544639319 0.67534829381574 0.67388946405108 32.065 16 S 0.32465170618426 0.78316544639319 0.17388946405108 32.065 17 Th 0.00000000000000 0.00000000000000 0.75000000000000 232.038 18 Th 0.00000000000000 0.00000000000000 0.25000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.870030800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.870030800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.500704780000000 Atomic positions (fractional): 1 P 0.32490876902466 0.03152590560626 0.00000000000000 30.974 > 1 2 P 0.82490876902467 0.03152590560626 0.00000000000000 30.974 > 1 3 P 0.32490876902466 0.53152590560626 0.00000000000000 30.974 > 1 4 P 0.82490876902467 0.53152590560626 0.00000000000000 30.974 > 1 5 P 0.32490876902466 0.03152590560626 0.50000000000000 30.974 > 1 6 P 0.82490876902467 0.03152590560626 0.50000000000000 30.974 > 1 7 P 0.32490876902466 0.53152590560626 0.50000000000000 30.974 > 1 8 P 0.82490876902467 0.53152590560626 0.50000000000000 30.974 > 1 9 P 0.17509123097533 0.46847409439374 0.00000000000000 30.974 > 9 10 P 0.67509123097533 0.46847409439374 0.00000000000000 30.974 > 9 11 P 0.17509123097533 0.96847409439374 0.00000000000000 30.974 > 9 12 P 0.67509123097533 0.96847409439374 0.00000000000000 30.974 > 9 13 P 0.17509123097533 0.46847409439374 0.50000000000000 30.974 > 9 14 P 0.67509123097533 0.46847409439374 0.50000000000000 30.974 > 9 15 P 0.17509123097533 0.96847409439374 0.50000000000000 30.974 > 9 16 P 0.67509123097533 0.96847409439374 0.50000000000000 30.974 > 9 17 P 0.03152590560626 0.17509123097533 0.25000000000000 30.974 > 17 18 P 0.53152590560626 0.17509123097533 0.25000000000000 30.974 > 17 19 P 0.03152590560626 0.67509123097533 0.25000000000000 30.974 > 17 20 P 0.53152590560626 0.67509123097533 0.25000000000000 30.974 > 17 21 P 0.03152590560626 0.17509123097533 0.75000000000000 30.974 > 17 22 P 0.53152590560626 0.17509123097533 0.75000000000000 30.974 > 17 23 P 0.03152590560626 0.67509123097533 0.75000000000000 30.974 > 17 24 P 0.53152590560626 0.67509123097533 0.75000000000000 30.974 > 17 25 P 0.46847409439374 0.32490876902466 0.25000000000000 30.974 > 25 26 P 0.96847409439374 0.32490876902466 0.25000000000000 30.974 > 25 27 P 0.46847409439374 0.82490876902467 0.25000000000000 30.974 > 25 28 P 0.96847409439374 0.82490876902467 0.25000000000000 30.974 > 25 29 P 0.46847409439374 0.32490876902466 0.75000000000000 30.974 > 25 30 P 0.96847409439374 0.32490876902466 0.75000000000000 30.974 > 25 31 P 0.46847409439374 0.82490876902467 0.75000000000000 30.974 > 25 32 P 0.96847409439374 0.82490876902467 0.75000000000000 30.974 > 25 33 S 0.10841727680340 0.16232585309213 0.33694473202554 32.065 > 33 34 S 0.60841727680340 0.16232585309213 0.33694473202554 32.065 > 33 35 S 0.10841727680340 0.66232585309213 0.33694473202554 32.065 > 33 36 S 0.60841727680340 0.66232585309213 0.33694473202554 32.065 > 33 37 S 0.10841727680340 0.16232585309213 0.83694473202554 32.065 > 33 38 S 0.60841727680340 0.16232585309213 0.83694473202554 32.065 > 33 39 S 0.10841727680340 0.66232585309213 0.83694473202554 32.065 > 33 40 S 0.60841727680340 0.66232585309213 0.83694473202554 32.065 > 33 41 S 0.33767414690787 0.10841727680340 0.08694473202554 32.065 > 41 42 S 0.83767414690787 0.10841727680340 0.08694473202554 32.065 > 41 43 S 0.33767414690787 0.60841727680340 0.08694473202554 32.065 > 41 44 S 0.83767414690787 0.60841727680340 0.08694473202554 32.065 > 41 45 S 0.33767414690787 0.10841727680340 0.58694473202554 32.065 > 41 46 S 0.83767414690787 0.10841727680340 0.58694473202554 32.065 > 41 47 S 0.33767414690787 0.60841727680340 0.58694473202554 32.065 > 41 48 S 0.83767414690787 0.60841727680340 0.58694473202554 32.065 > 41 49 S 0.08782214637972 0.08818522733677 0.00000000000000 32.065 > 49 50 S 0.58782214637972 0.08818522733677 0.00000000000000 32.065 > 49 51 S 0.08782214637972 0.58818522733677 0.00000000000000 32.065 > 49 52 S 0.58782214637972 0.58818522733677 0.00000000000000 32.065 > 49 53 S 0.08782214637972 0.08818522733677 0.50000000000000 32.065 > 49 54 S 0.58782214637972 0.08818522733677 0.50000000000000 32.065 > 49 55 S 0.08782214637972 0.58818522733677 0.50000000000000 32.065 > 49 56 S 0.58782214637972 0.58818522733677 0.50000000000000 32.065 > 49 57 S 0.41181477266323 0.08782214637972 0.25000000000000 32.065 > 57 58 S 0.91181477266323 0.08782214637972 0.25000000000000 32.065 > 57 59 S 0.41181477266323 0.58782214637972 0.25000000000000 32.065 > 57 60 S 0.91181477266323 0.58782214637972 0.25000000000000 32.065 > 57 61 S 0.41181477266323 0.08782214637972 0.75000000000000 32.065 > 57 62 S 0.91181477266323 0.08782214637972 0.75000000000000 32.065 > 57 63 S 0.41181477266323 0.58782214637972 0.75000000000000 32.065 > 57 64 S 0.91181477266323 0.58782214637972 0.75000000000000 32.065 > 57 65 S 0.08818522733677 0.41217785362028 0.25000000000000 32.065 > 65 66 S 0.58818522733677 0.41217785362028 0.25000000000000 32.065 > 65 67 S 0.08818522733677 0.91217785362028 0.25000000000000 32.065 > 65 68 S 0.58818522733677 0.91217785362028 0.25000000000000 32.065 > 65 69 S 0.08818522733677 0.41217785362028 0.75000000000000 32.065 > 65 70 S 0.58818522733677 0.41217785362028 0.75000000000000 32.065 > 65 71 S 0.08818522733677 0.91217785362028 0.75000000000000 32.065 > 65 72 S 0.58818522733677 0.91217785362028 0.75000000000000 32.065 > 65 73 S 0.41217785362028 0.41181477266323 0.00000000000000 32.065 > 73 74 S 0.91217785362028 0.41181477266323 0.00000000000000 32.065 > 73 75 S 0.41217785362028 0.91181477266323 0.00000000000000 32.065 > 73 76 S 0.91217785362028 0.91181477266323 0.00000000000000 32.065 > 73 77 S 0.41217785362028 0.41181477266323 0.50000000000000 32.065 > 73 78 S 0.91217785362028 0.41181477266323 0.50000000000000 32.065 > 73 79 S 0.41217785362028 0.91181477266323 0.50000000000000 32.065 > 73 80 S 0.91217785362028 0.91181477266323 0.50000000000000 32.065 > 73 81 S 0.10841727680340 0.16232585309213 0.16305526797446 32.065 > 81 82 S 0.60841727680340 0.16232585309213 0.16305526797446 32.065 > 81 83 S 0.10841727680340 0.66232585309213 0.16305526797446 32.065 > 81 84 S 0.60841727680340 0.66232585309213 0.16305526797446 32.065 > 81 85 S 0.10841727680340 0.16232585309213 0.66305526797446 32.065 > 81 86 S 0.60841727680340 0.16232585309213 0.66305526797446 32.065 > 81 87 S 0.10841727680340 0.66232585309213 0.66305526797446 32.065 > 81 88 S 0.60841727680340 0.66232585309213 0.66305526797446 32.065 > 81 89 S 0.33767414690787 0.10841727680340 0.41305526797446 32.065 > 89 90 S 0.83767414690787 0.10841727680340 0.41305526797446 32.065 > 89 91 S 0.33767414690787 0.60841727680340 0.41305526797446 32.065 > 89 92 S 0.83767414690787 0.60841727680340 0.41305526797446 32.065 > 89 93 S 0.33767414690787 0.10841727680340 0.91305526797446 32.065 > 89 94 S 0.83767414690787 0.10841727680340 0.91305526797446 32.065 > 89 95 S 0.33767414690787 0.60841727680340 0.91305526797446 32.065 > 89 96 S 0.83767414690787 0.60841727680340 0.91305526797446 32.065 > 89 97 S 0.16232585309213 0.39158272319660 0.41305526797446 32.065 > 97 98 S 0.66232585309213 0.39158272319660 0.41305526797446 32.065 > 97 99 S 0.16232585309213 0.89158272319660 0.41305526797446 32.065 > 97 100 S 0.66232585309213 0.89158272319660 0.41305526797446 32.065 > 97 101 S 0.16232585309213 0.39158272319660 0.91305526797446 32.065 > 97 102 S 0.66232585309213 0.39158272319660 0.91305526797446 32.065 > 97 103 S 0.16232585309213 0.89158272319660 0.91305526797446 32.065 > 97 104 S 0.66232585309213 0.89158272319660 0.91305526797446 32.065 > 97 105 S 0.39158272319660 0.33767414690787 0.16305526797446 32.065 > 105 106 S 0.89158272319660 0.33767414690787 0.16305526797446 32.065 > 105 107 S 0.39158272319660 0.83767414690787 0.16305526797446 32.065 > 105 108 S 0.89158272319660 0.83767414690787 0.16305526797446 32.065 > 105 109 S 0.39158272319660 0.33767414690787 0.66305526797446 32.065 > 105 110 S 0.89158272319660 0.33767414690787 0.66305526797446 32.065 > 105 111 S 0.39158272319660 0.83767414690787 0.66305526797446 32.065 > 105 112 S 0.89158272319660 0.83767414690787 0.66305526797446 32.065 > 105 113 S 0.39158272319660 0.33767414690787 0.33694473202554 32.065 > 113 114 S 0.89158272319660 0.33767414690787 0.33694473202554 32.065 > 113 115 S 0.39158272319660 0.83767414690787 0.33694473202554 32.065 > 113 116 S 0.89158272319660 0.83767414690787 0.33694473202554 32.065 > 113 117 S 0.39158272319660 0.33767414690787 0.83694473202554 32.065 > 113 118 S 0.89158272319660 0.33767414690787 0.83694473202554 32.065 > 113 119 S 0.39158272319660 0.83767414690787 0.83694473202554 32.065 > 113 120 S 0.89158272319660 0.83767414690787 0.83694473202554 32.065 > 113 121 S 0.16232585309213 0.39158272319660 0.08694473202554 32.065 > 121 122 S 0.66232585309213 0.39158272319660 0.08694473202554 32.065 > 121 123 S 0.16232585309213 0.89158272319660 0.08694473202554 32.065 > 121 124 S 0.66232585309213 0.89158272319660 0.08694473202554 32.065 > 121 125 S 0.16232585309213 0.39158272319660 0.58694473202554 32.065 > 121 126 S 0.66232585309213 0.39158272319660 0.58694473202554 32.065 > 121 127 S 0.16232585309213 0.89158272319660 0.58694473202554 32.065 > 121 128 S 0.66232585309213 0.89158272319660 0.58694473202554 32.065 > 121 129 Th 0.00000000000000 0.00000000000000 0.37500000000000 232.038 > 129 130 Th 0.50000000000000 0.00000000000000 0.37500000000000 232.038 > 129 131 Th 0.00000000000000 0.50000000000000 0.37500000000000 232.038 > 129 132 Th 0.50000000000000 0.50000000000000 0.37500000000000 232.038 > 129 133 Th 0.00000000000000 0.00000000000000 0.87500000000000 232.038 > 129 134 Th 0.50000000000000 0.00000000000000 0.87500000000000 232.038 > 129 135 Th 0.00000000000000 0.50000000000000 0.87500000000000 232.038 > 129 136 Th 0.50000000000000 0.50000000000000 0.87500000000000 232.038 > 129 137 Th 0.00000000000000 0.00000000000000 0.12500000000000 232.038 > 137 138 Th 0.50000000000000 0.00000000000000 0.12500000000000 232.038 > 137 139 Th 0.00000000000000 0.50000000000000 0.12500000000000 232.038 > 137 140 Th 0.50000000000000 0.50000000000000 0.12500000000000 232.038 > 137 141 Th 0.00000000000000 0.00000000000000 0.62500000000000 232.038 > 137 142 Th 0.50000000000000 0.00000000000000 0.62500000000000 232.038 > 137 143 Th 0.00000000000000 0.50000000000000 0.62500000000000 232.038 > 137 144 Th 0.50000000000000 0.50000000000000 0.62500000000000 232.038 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9284703 0.0000141 0.0000000 -0.0000141 4.9284703 0.0000000 0.0000000 0.0000000 6.4042456 -------------------------- Born effective charges -------------------------- 1 P 2.2562416 0.2516012 0.0000000 -0.0823382 1.1289300 0.0000000 0.0000000 0.0000000 2.9470958 2 P 2.2562416 0.2516012 0.0000000 -0.0823382 1.1289300 0.0000000 0.0000000 0.0000000 2.9470958 3 P 1.1289300 0.0823382 0.0000000 -0.2516012 2.2562416 0.0000000 0.0000000 0.0000000 2.9470958 4 P 1.1289300 0.0823382 0.0000000 -0.2516012 2.2562416 0.0000000 0.0000000 0.0000000 2.9470958 5 S -0.6030225 -0.1599961 -0.2914229 -0.1404899 -1.8262768 0.7769758 -0.2778643 0.8237339 -1.8524486 6 S -1.8262768 0.1404899 -0.7769758 0.1599961 -0.6030225 -0.2914229 -0.8237339 -0.2778643 -1.8524486 7 S -1.7580346 0.3773046 0.0000000 0.2206209 -0.7145493 0.0000000 0.0000000 0.0000000 -2.1643044 8 S -0.7145493 -0.2206209 0.0000000 -0.3773046 -1.7580346 0.0000000 0.0000000 0.0000000 -2.1643044 9 S -0.7145493 -0.2206209 0.0000000 -0.3773046 -1.7580346 0.0000000 0.0000000 0.0000000 -2.1643044 10 S -1.7580346 0.3773046 0.0000000 0.2206209 -0.7145493 0.0000000 0.0000000 0.0000000 -2.1643044 11 S -0.6030225 -0.1599961 0.2914229 -0.1404899 -1.8262768 -0.7769758 0.2778643 -0.8237339 -1.8524486 12 S -1.8262768 0.1404899 0.7769758 0.1599961 -0.6030225 0.2914229 0.8237339 0.2778643 -1.8524486 13 S -1.8262768 0.1404899 -0.7769758 0.1599961 -0.6030225 -0.2914229 -0.8237339 -0.2778643 -1.8524486 14 S -0.6030225 -0.1599961 -0.2914229 -0.1404899 -1.8262768 0.7769758 -0.2778643 0.8237339 -1.8524486 15 S -0.6030225 -0.1599961 0.2914229 -0.1404899 -1.8262768 -0.7769758 0.2778643 -0.8237339 -1.8524486 16 S -1.8262768 0.1404899 0.7769758 0.1599961 -0.6030225 0.2914229 0.8237339 0.2778643 -1.8524486 17 Th 3.9460110 -0.4516105 0.0000000 0.4516105 3.9460110 0.0000000 0.0000000 0.0000000 5.8442117 18 Th 3.9460110 -0.4516105 0.0000000 0.4516105 3.9460110 0.0000000 0.0000000 0.0000000 5.8442117 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (yxy) -0.00000005 (yxy) -0.00000005 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000006 (xy) -0.00000006 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:27:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:27:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/m (84) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.935015400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.935015400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.750352390000000 Atomic positions (fractional): 1 P 0.64981753804933 0.06305181121252 0.00000000000000 30.974 2 P 0.35018246195067 0.93694818878748 0.00000000000000 30.974 3 P 0.06305181121252 0.35018246195067 0.50000000000000 30.974 4 P 0.93694818878748 0.64981753804933 0.50000000000000 30.974 5 S 0.21683455360681 0.32465170618426 0.67388946405108 32.065 6 S 0.67534829381574 0.21683455360681 0.17388946405108 32.065 7 S 0.17564429275944 0.17637045467355 0.00000000000000 32.065 8 S 0.82362954532645 0.17564429275944 0.50000000000000 32.065 9 S 0.17637045467355 0.82435570724056 0.50000000000000 32.065 10 S 0.82435570724056 0.82362954532645 0.00000000000000 32.065 11 S 0.21683455360681 0.32465170618426 0.32611053594892 32.065 12 S 0.67534829381574 0.21683455360681 0.82611053594892 32.065 13 S 0.32465170618426 0.78316544639319 0.82611053594892 32.065 14 S 0.78316544639319 0.67534829381574 0.32611053594892 32.065 15 S 0.78316544639319 0.67534829381574 0.67388946405108 32.065 16 S 0.32465170618426 0.78316544639319 0.17388946405108 32.065 17 Th 0.00000000000000 0.00000000000000 0.75000000000000 232.038 18 Th 0.00000000000000 0.00000000000000 0.25000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.870030800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.870030800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.500704780000000 Atomic positions (fractional): 1 P 0.32490876902466 0.03152590560626 0.00000000000000 30.974 > 1 2 P 0.82490876902467 0.03152590560626 0.00000000000000 30.974 > 1 3 P 0.32490876902466 0.53152590560626 0.00000000000000 30.974 > 1 4 P 0.82490876902467 0.53152590560626 0.00000000000000 30.974 > 1 5 P 0.32490876902466 0.03152590560626 0.50000000000000 30.974 > 1 6 P 0.82490876902467 0.03152590560626 0.50000000000000 30.974 > 1 7 P 0.32490876902466 0.53152590560626 0.50000000000000 30.974 > 1 8 P 0.82490876902467 0.53152590560626 0.50000000000000 30.974 > 1 9 P 0.17509123097533 0.46847409439374 0.00000000000000 30.974 > 9 10 P 0.67509123097533 0.46847409439374 0.00000000000000 30.974 > 9 11 P 0.17509123097533 0.96847409439374 0.00000000000000 30.974 > 9 12 P 0.67509123097533 0.96847409439374 0.00000000000000 30.974 > 9 13 P 0.17509123097533 0.46847409439374 0.50000000000000 30.974 > 9 14 P 0.67509123097533 0.46847409439374 0.50000000000000 30.974 > 9 15 P 0.17509123097533 0.96847409439374 0.50000000000000 30.974 > 9 16 P 0.67509123097533 0.96847409439374 0.50000000000000 30.974 > 9 17 P 0.03152590560626 0.17509123097533 0.25000000000000 30.974 > 17 18 P 0.53152590560626 0.17509123097533 0.25000000000000 30.974 > 17 19 P 0.03152590560626 0.67509123097533 0.25000000000000 30.974 > 17 20 P 0.53152590560626 0.67509123097533 0.25000000000000 30.974 > 17 21 P 0.03152590560626 0.17509123097533 0.75000000000000 30.974 > 17 22 P 0.53152590560626 0.17509123097533 0.75000000000000 30.974 > 17 23 P 0.03152590560626 0.67509123097533 0.75000000000000 30.974 > 17 24 P 0.53152590560626 0.67509123097533 0.75000000000000 30.974 > 17 25 P 0.46847409439374 0.32490876902466 0.25000000000000 30.974 > 25 26 P 0.96847409439374 0.32490876902466 0.25000000000000 30.974 > 25 27 P 0.46847409439374 0.82490876902467 0.25000000000000 30.974 > 25 28 P 0.96847409439374 0.82490876902467 0.25000000000000 30.974 > 25 29 P 0.46847409439374 0.32490876902466 0.75000000000000 30.974 > 25 30 P 0.96847409439374 0.32490876902466 0.75000000000000 30.974 > 25 31 P 0.46847409439374 0.82490876902467 0.75000000000000 30.974 > 25 32 P 0.96847409439374 0.82490876902467 0.75000000000000 30.974 > 25 33 S 0.10841727680340 0.16232585309213 0.33694473202554 32.065 > 33 34 S 0.60841727680340 0.16232585309213 0.33694473202554 32.065 > 33 35 S 0.10841727680340 0.66232585309213 0.33694473202554 32.065 > 33 36 S 0.60841727680340 0.66232585309213 0.33694473202554 32.065 > 33 37 S 0.10841727680340 0.16232585309213 0.83694473202554 32.065 > 33 38 S 0.60841727680340 0.16232585309213 0.83694473202554 32.065 > 33 39 S 0.10841727680340 0.66232585309213 0.83694473202554 32.065 > 33 40 S 0.60841727680340 0.66232585309213 0.83694473202554 32.065 > 33 41 S 0.33767414690787 0.10841727680340 0.08694473202554 32.065 > 41 42 S 0.83767414690787 0.10841727680340 0.08694473202554 32.065 > 41 43 S 0.33767414690787 0.60841727680340 0.08694473202554 32.065 > 41 44 S 0.83767414690787 0.60841727680340 0.08694473202554 32.065 > 41 45 S 0.33767414690787 0.10841727680340 0.58694473202554 32.065 > 41 46 S 0.83767414690787 0.10841727680340 0.58694473202554 32.065 > 41 47 S 0.33767414690787 0.60841727680340 0.58694473202554 32.065 > 41 48 S 0.83767414690787 0.60841727680340 0.58694473202554 32.065 > 41 49 S 0.08782214637972 0.08818522733677 0.00000000000000 32.065 > 49 50 S 0.58782214637972 0.08818522733677 0.00000000000000 32.065 > 49 51 S 0.08782214637972 0.58818522733677 0.00000000000000 32.065 > 49 52 S 0.58782214637972 0.58818522733677 0.00000000000000 32.065 > 49 53 S 0.08782214637972 0.08818522733677 0.50000000000000 32.065 > 49 54 S 0.58782214637972 0.08818522733677 0.50000000000000 32.065 > 49 55 S 0.08782214637972 0.58818522733677 0.50000000000000 32.065 > 49 56 S 0.58782214637972 0.58818522733677 0.50000000000000 32.065 > 49 57 S 0.41181477266323 0.08782214637972 0.25000000000000 32.065 > 57 58 S 0.91181477266323 0.08782214637972 0.25000000000000 32.065 > 57 59 S 0.41181477266323 0.58782214637972 0.25000000000000 32.065 > 57 60 S 0.91181477266323 0.58782214637972 0.25000000000000 32.065 > 57 61 S 0.41181477266323 0.08782214637972 0.75000000000000 32.065 > 57 62 S 0.91181477266323 0.08782214637972 0.75000000000000 32.065 > 57 63 S 0.41181477266323 0.58782214637972 0.75000000000000 32.065 > 57 64 S 0.91181477266323 0.58782214637972 0.75000000000000 32.065 > 57 65 S 0.08818522733677 0.41217785362028 0.25000000000000 32.065 > 65 66 S 0.58818522733677 0.41217785362028 0.25000000000000 32.065 > 65 67 S 0.08818522733677 0.91217785362028 0.25000000000000 32.065 > 65 68 S 0.58818522733677 0.91217785362028 0.25000000000000 32.065 > 65 69 S 0.08818522733677 0.41217785362028 0.75000000000000 32.065 > 65 70 S 0.58818522733677 0.41217785362028 0.75000000000000 32.065 > 65 71 S 0.08818522733677 0.91217785362028 0.75000000000000 32.065 > 65 72 S 0.58818522733677 0.91217785362028 0.75000000000000 32.065 > 65 73 S 0.41217785362028 0.41181477266323 0.00000000000000 32.065 > 73 74 S 0.91217785362028 0.41181477266323 0.00000000000000 32.065 > 73 75 S 0.41217785362028 0.91181477266323 0.00000000000000 32.065 > 73 76 S 0.91217785362028 0.91181477266323 0.00000000000000 32.065 > 73 77 S 0.41217785362028 0.41181477266323 0.50000000000000 32.065 > 73 78 S 0.91217785362028 0.41181477266323 0.50000000000000 32.065 > 73 79 S 0.41217785362028 0.91181477266323 0.50000000000000 32.065 > 73 80 S 0.91217785362028 0.91181477266323 0.50000000000000 32.065 > 73 81 S 0.10841727680340 0.16232585309213 0.16305526797446 32.065 > 81 82 S 0.60841727680340 0.16232585309213 0.16305526797446 32.065 > 81 83 S 0.10841727680340 0.66232585309213 0.16305526797446 32.065 > 81 84 S 0.60841727680340 0.66232585309213 0.16305526797446 32.065 > 81 85 S 0.10841727680340 0.16232585309213 0.66305526797446 32.065 > 81 86 S 0.60841727680340 0.16232585309213 0.66305526797446 32.065 > 81 87 S 0.10841727680340 0.66232585309213 0.66305526797446 32.065 > 81 88 S 0.60841727680340 0.66232585309213 0.66305526797446 32.065 > 81 89 S 0.33767414690787 0.10841727680340 0.41305526797446 32.065 > 89 90 S 0.83767414690787 0.10841727680340 0.41305526797446 32.065 > 89 91 S 0.33767414690787 0.60841727680340 0.41305526797446 32.065 > 89 92 S 0.83767414690787 0.60841727680340 0.41305526797446 32.065 > 89 93 S 0.33767414690787 0.10841727680340 0.91305526797446 32.065 > 89 94 S 0.83767414690787 0.10841727680340 0.91305526797446 32.065 > 89 95 S 0.33767414690787 0.60841727680340 0.91305526797446 32.065 > 89 96 S 0.83767414690787 0.60841727680340 0.91305526797446 32.065 > 89 97 S 0.16232585309213 0.39158272319660 0.41305526797446 32.065 > 97 98 S 0.66232585309213 0.39158272319660 0.41305526797446 32.065 > 97 99 S 0.16232585309213 0.89158272319660 0.41305526797446 32.065 > 97 100 S 0.66232585309213 0.89158272319660 0.41305526797446 32.065 > 97 101 S 0.16232585309213 0.39158272319660 0.91305526797446 32.065 > 97 102 S 0.66232585309213 0.39158272319660 0.91305526797446 32.065 > 97 103 S 0.16232585309213 0.89158272319660 0.91305526797446 32.065 > 97 104 S 0.66232585309213 0.89158272319660 0.91305526797446 32.065 > 97 105 S 0.39158272319660 0.33767414690787 0.16305526797446 32.065 > 105 106 S 0.89158272319660 0.33767414690787 0.16305526797446 32.065 > 105 107 S 0.39158272319660 0.83767414690787 0.16305526797446 32.065 > 105 108 S 0.89158272319660 0.83767414690787 0.16305526797446 32.065 > 105 109 S 0.39158272319660 0.33767414690787 0.66305526797446 32.065 > 105 110 S 0.89158272319660 0.33767414690787 0.66305526797446 32.065 > 105 111 S 0.39158272319660 0.83767414690787 0.66305526797446 32.065 > 105 112 S 0.89158272319660 0.83767414690787 0.66305526797446 32.065 > 105 113 S 0.39158272319660 0.33767414690787 0.33694473202554 32.065 > 113 114 S 0.89158272319660 0.33767414690787 0.33694473202554 32.065 > 113 115 S 0.39158272319660 0.83767414690787 0.33694473202554 32.065 > 113 116 S 0.89158272319660 0.83767414690787 0.33694473202554 32.065 > 113 117 S 0.39158272319660 0.33767414690787 0.83694473202554 32.065 > 113 118 S 0.89158272319660 0.33767414690787 0.83694473202554 32.065 > 113 119 S 0.39158272319660 0.83767414690787 0.83694473202554 32.065 > 113 120 S 0.89158272319660 0.83767414690787 0.83694473202554 32.065 > 113 121 S 0.16232585309213 0.39158272319660 0.08694473202554 32.065 > 121 122 S 0.66232585309213 0.39158272319660 0.08694473202554 32.065 > 121 123 S 0.16232585309213 0.89158272319660 0.08694473202554 32.065 > 121 124 S 0.66232585309213 0.89158272319660 0.08694473202554 32.065 > 121 125 S 0.16232585309213 0.39158272319660 0.58694473202554 32.065 > 121 126 S 0.66232585309213 0.39158272319660 0.58694473202554 32.065 > 121 127 S 0.16232585309213 0.89158272319660 0.58694473202554 32.065 > 121 128 S 0.66232585309213 0.89158272319660 0.58694473202554 32.065 > 121 129 Th 0.00000000000000 0.00000000000000 0.37500000000000 232.038 > 129 130 Th 0.50000000000000 0.00000000000000 0.37500000000000 232.038 > 129 131 Th 0.00000000000000 0.50000000000000 0.37500000000000 232.038 > 129 132 Th 0.50000000000000 0.50000000000000 0.37500000000000 232.038 > 129 133 Th 0.00000000000000 0.00000000000000 0.87500000000000 232.038 > 129 134 Th 0.50000000000000 0.00000000000000 0.87500000000000 232.038 > 129 135 Th 0.00000000000000 0.50000000000000 0.87500000000000 232.038 > 129 136 Th 0.50000000000000 0.50000000000000 0.87500000000000 232.038 > 129 137 Th 0.00000000000000 0.00000000000000 0.12500000000000 232.038 > 137 138 Th 0.50000000000000 0.00000000000000 0.12500000000000 232.038 > 137 139 Th 0.00000000000000 0.50000000000000 0.12500000000000 232.038 > 137 140 Th 0.50000000000000 0.50000000000000 0.12500000000000 232.038 > 137 141 Th 0.00000000000000 0.00000000000000 0.62500000000000 232.038 > 137 142 Th 0.50000000000000 0.00000000000000 0.62500000000000 232.038 > 137 143 Th 0.00000000000000 0.50000000000000 0.62500000000000 232.038 > 137 144 Th 0.50000000000000 0.50000000000000 0.62500000000000 232.038 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9284703 0.0000141 0.0000000 -0.0000141 4.9284703 0.0000000 0.0000000 0.0000000 6.4042456 -------------------------- Born effective charges -------------------------- 1 P 2.2562416 0.2516012 0.0000000 -0.0823382 1.1289300 0.0000000 0.0000000 0.0000000 2.9470958 2 P 2.2562416 0.2516012 0.0000000 -0.0823382 1.1289300 0.0000000 0.0000000 0.0000000 2.9470958 3 P 1.1289300 0.0823382 0.0000000 -0.2516012 2.2562416 0.0000000 0.0000000 0.0000000 2.9470958 4 P 1.1289300 0.0823382 0.0000000 -0.2516012 2.2562416 0.0000000 0.0000000 0.0000000 2.9470958 5 S -0.6030225 -0.1599961 -0.2914229 -0.1404899 -1.8262768 0.7769758 -0.2778643 0.8237339 -1.8524486 6 S -1.8262768 0.1404899 -0.7769758 0.1599961 -0.6030225 -0.2914229 -0.8237339 -0.2778643 -1.8524486 7 S -1.7580346 0.3773046 0.0000000 0.2206209 -0.7145493 0.0000000 0.0000000 0.0000000 -2.1643044 8 S -0.7145493 -0.2206209 0.0000000 -0.3773046 -1.7580346 0.0000000 0.0000000 0.0000000 -2.1643044 9 S -0.7145493 -0.2206209 0.0000000 -0.3773046 -1.7580346 0.0000000 0.0000000 0.0000000 -2.1643044 10 S -1.7580346 0.3773046 0.0000000 0.2206209 -0.7145493 0.0000000 0.0000000 0.0000000 -2.1643044 11 S -0.6030225 -0.1599961 0.2914229 -0.1404899 -1.8262768 -0.7769758 0.2778643 -0.8237339 -1.8524486 12 S -1.8262768 0.1404899 0.7769758 0.1599961 -0.6030225 0.2914229 0.8237339 0.2778643 -1.8524486 13 S -1.8262768 0.1404899 -0.7769758 0.1599961 -0.6030225 -0.2914229 -0.8237339 -0.2778643 -1.8524486 14 S -0.6030225 -0.1599961 -0.2914229 -0.1404899 -1.8262768 0.7769758 -0.2778643 0.8237339 -1.8524486 15 S -0.6030225 -0.1599961 0.2914229 -0.1404899 -1.8262768 -0.7769758 0.2778643 -0.8237339 -1.8524486 16 S -1.8262768 0.1404899 0.7769758 0.1599961 -0.6030225 0.2914229 0.8237339 0.2778643 -1.8524486 17 Th 3.9460110 -0.4516105 0.0000000 0.4516105 3.9460110 0.0000000 0.0000000 0.0000000 5.8442117 18 Th 3.9460110 -0.4516105 0.0000000 0.4516105 3.9460110 0.0000000 0.0000000 0.0000000 5.8442117 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (yxy) -0.00000005 (yxy) -0.00000005 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 319, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/39) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 4.898 ( 0.000 0.000 0.000) 0.000 4.898 ( 0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 6.451 ( 0.000 0.000 0.000) 0.000 6.755 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 0.000 0.000) 0.000 7.054 ( 0.000 0.000 0.000) 0.000 7.054 ( 0.000 0.000 0.000) 0.000 7.301 ( 0.000 0.000 0.000) 0.000 7.301 ( 0.000 0.000 0.000) 0.000 7.492 ( 0.000 0.000 0.000) 0.000 7.716 ( 0.000 0.000 0.000) 0.000 7.716 ( 0.000 0.000 0.000) 0.000 8.052 ( 0.000 0.000 0.000) 0.000 8.052 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.645 ( 0.000 0.000 0.000) 0.000 8.689 ( 0.000 0.000 0.000) 0.000 11.054 ( 0.000 0.000 0.000) 0.000 11.135 ( 0.000 0.000 0.000) 0.000 12.908 ( 0.000 0.000 0.000) 0.000 12.908 ( 0.000 0.000 0.000) 0.000 15.633 ( 0.000 0.000 0.000) 0.000 15.660 ( 0.000 0.000 0.000) 0.000 16.820 ( 0.000 0.000 0.000) 0.000 17.110 ( 0.000 0.000 0.000) 0.000 17.110 ( 0.000 0.000 0.000) 0.000 17.188 ( 0.000 0.000 0.000) 0.000 17.830 ( 0.000 0.000 0.000) 0.000 17.830 ( 0.000 0.000 0.000) 0.000 17.835 ( 0.000 0.000 0.000) 0.000 18.646 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/39) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.195 ( 9.199 -15.265 0.000) 17.822 0.386 ( 17.616 -0.015 0.000) 17.616 0.583 ( 25.747 3.751 0.000) 26.019 1.341 ( -0.274 -0.206 0.000) 0.343 1.385 ( 3.744 0.226 0.000) 3.751 1.642 ( -2.736 -2.169 0.000) 3.492 1.695 ( 2.827 2.390 0.000) 3.702 2.179 ( -3.323 0.015 0.000) 3.323 2.205 ( -1.232 -0.093 0.000) 1.235 2.442 ( 1.286 0.013 0.000) 1.286 2.653 ( -0.945 0.010 0.000) 0.945 2.890 ( -4.381 -0.067 0.000) 4.381 3.780 ( -1.358 0.026 0.000) 1.358 3.939 ( -3.202 0.928 0.000) 3.334 4.099 ( 0.432 -1.158 0.000) 1.236 4.162 ( 0.923 0.064 0.000) 0.926 4.249 ( -1.287 0.740 0.000) 1.484 4.283 ( -9.332 0.118 0.000) 9.333 4.542 ( -5.750 1.250 0.000) 5.884 4.664 ( -0.198 -1.796 0.000) 1.807 4.866 ( -0.075 -0.626 0.000) 0.630 4.896 ( -0.246 -0.563 0.000) 0.614 4.997 ( 6.970 0.434 0.000) 6.983 5.088 ( 14.653 0.598 0.000) 14.666 5.997 ( 2.361 0.010 0.000) 2.361 6.442 ( -0.879 0.008 0.000) 0.879 6.670 ( -9.333 0.026 0.000) 9.333 6.776 ( -0.581 -0.319 0.000) 0.663 7.049 ( -0.449 -0.001 0.000) 0.449 7.053 ( -0.056 0.008 0.000) 0.057 7.303 ( -0.276 0.534 0.000) 0.601 7.342 ( -0.074 -1.137 0.000) 1.139 7.494 ( 0.215 -0.039 0.000) 0.219 7.710 ( -0.586 -0.022 0.000) 0.587 7.721 ( 0.477 0.054 0.000) 0.480 8.053 ( 0.079 -0.116 0.000) 0.140 8.482 ( -0.173 -1.934 0.000) 1.941 8.641 ( -0.390 -0.006 0.000) 0.390 8.675 ( -0.617 0.701 0.000) 0.934 8.790 ( 1.871 1.309 0.000) 2.284 11.068 ( 1.051 0.308 0.000) 1.095 11.144 ( 1.038 -0.100 0.000) 1.043 12.906 ( -0.188 -0.094 0.000) 0.210 13.170 ( -0.024 0.260 0.000) 0.261 15.634 ( 0.087 0.006 0.000) 0.087 15.659 ( -0.121 0.003 0.000) 0.121 16.829 ( 0.801 0.001 0.000) 0.801 17.100 ( -0.739 -0.142 0.000) 0.753 17.203 ( 1.247 1.746 0.000) 2.145 17.233 ( 0.704 -1.463 0.000) 1.623 17.794 ( -1.233 0.345 0.000) 1.280 17.825 ( -0.526 -0.472 0.000) 0.707 17.909 ( 4.686 0.127 0.000) 4.688 18.607 ( -3.629 -0.000 0.000) 3.629 ======================= Grid point 2 (3/39) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 7.535 -11.307 0.000) 13.588 0.702 ( 12.540 -0.040 0.000) 12.540 1.011 ( 14.979 0.428 0.000) 14.985 1.333 ( -0.409 -0.255 0.000) 0.482 1.480 ( 4.857 0.407 0.000) 4.874 1.565 ( -4.302 -3.235 0.000) 5.383 1.793 ( 6.619 4.957 0.000) 8.269 2.102 ( -3.649 -0.364 0.000) 3.667 2.170 ( -1.918 -0.028 0.000) 1.918 2.476 ( 1.911 0.090 0.000) 1.914 2.624 ( -1.768 0.010 0.000) 1.768 2.773 ( -6.425 -0.274 0.000) 6.431 3.736 ( -2.772 0.135 0.000) 2.775 3.876 ( -2.348 2.616 0.000) 3.515 4.106 ( -6.867 0.235 0.000) 6.871 4.108 ( 0.333 -3.659 0.000) 3.674 4.183 ( 1.008 0.112 0.000) 1.014 4.221 ( -1.304 1.368 0.000) 1.890 4.451 ( -2.990 -0.245 0.000) 3.000 4.666 ( 0.072 1.021 0.000) 1.023 4.863 ( -0.195 -1.100 0.000) 1.117 4.889 ( -0.321 -0.714 0.000) 0.783 5.117 ( 4.197 0.402 0.000) 4.216 5.411 ( 16.248 0.140 0.000) 16.249 6.069 ( 4.388 0.038 0.000) 4.388 6.413 ( -14.672 -0.259 0.000) 14.674 6.415 ( -1.707 0.041 0.000) 1.707 6.769 ( -0.248 -0.405 0.000) 0.475 7.036 ( -0.733 0.013 0.000) 0.734 7.052 ( -0.084 0.014 0.000) 0.085 7.285 ( -1.227 -0.093 0.000) 1.230 7.341 ( -0.143 -0.471 0.000) 0.492 7.501 ( 0.439 -0.184 0.000) 0.476 7.693 ( -0.987 0.071 0.000) 0.990 7.733 ( 0.579 0.085 0.000) 0.585 8.055 ( 0.103 -0.227 0.000) 0.249 8.476 ( -0.330 -2.106 0.000) 2.131 8.631 ( -0.457 -0.025 0.000) 0.457 8.674 ( 0.363 1.251 0.000) 1.303 8.824 ( 1.233 1.027 0.000) 1.604 11.086 ( 0.561 0.537 0.000) 0.777 11.178 ( 1.946 -0.302 0.000) 1.970 12.901 ( -0.254 -0.118 0.000) 0.280 13.169 ( -0.006 0.328 0.000) 0.328 15.636 ( 0.149 -0.014 0.000) 0.150 15.655 ( -0.192 0.019 0.000) 0.193 16.848 ( 0.927 0.006 0.000) 0.927 17.087 ( -0.478 -0.003 0.000) 0.478 17.231 ( 1.319 2.488 0.000) 2.815 17.249 ( 0.756 -2.308 0.000) 2.429 17.778 ( -0.354 0.705 0.000) 0.789 17.811 ( -0.774 -0.813 0.000) 1.122 18.025 ( 6.487 0.112 0.000) 6.488 18.504 ( -6.202 -0.004 0.000) 6.202 ======================= Grid point 3 (4/39) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 3.233 -4.235 0.000) 5.328 0.883 ( 4.620 -0.033 0.000) 4.621 1.200 ( 4.125 -0.590 0.000) 4.166 1.326 ( -0.241 -0.100 0.000) 0.261 1.487 ( -2.486 -1.227 0.000) 2.772 1.558 ( 2.162 0.288 0.000) 2.181 1.928 ( 4.692 2.596 0.000) 5.362 2.047 ( -1.406 -0.435 0.000) 1.472 2.136 ( -1.058 0.084 0.000) 1.061 2.517 ( 1.844 0.139 0.000) 1.849 2.585 ( -1.794 -0.064 0.000) 1.795 2.659 ( -3.619 -0.276 0.000) 3.629 3.685 ( -1.625 0.113 0.000) 1.629 3.849 ( -0.438 1.602 0.000) 1.661 4.014 ( -2.152 0.102 0.000) 2.155 4.112 ( 0.054 -2.666 0.000) 2.666 4.196 ( -0.072 0.217 0.000) 0.228 4.204 ( 0.024 0.915 0.000) 0.915 4.413 ( -0.873 -0.154 0.000) 0.886 4.664 ( -0.151 0.828 0.000) 0.841 4.860 ( -0.101 -0.554 0.000) 0.563 4.884 ( -0.147 -0.322 0.000) 0.354 5.170 ( 1.113 0.150 0.000) 1.123 5.748 ( 16.262 0.200 0.000) 16.263 6.091 ( -16.068 -0.401 0.000) 16.073 6.154 ( 2.925 0.018 0.000) 2.925 6.378 ( -1.476 0.040 0.000) 1.476 6.765 ( -0.101 -0.169 0.000) 0.197 7.023 ( -0.403 0.011 0.000) 0.404 7.050 ( -0.042 0.007 0.000) 0.043 7.264 ( -0.623 -0.152 0.000) 0.642 7.337 ( -0.173 -0.051 0.000) 0.180 7.510 ( 0.305 -0.151 0.000) 0.340 7.675 ( -0.577 0.087 0.000) 0.584 7.742 ( 0.252 0.043 0.000) 0.255 8.057 ( 0.046 -0.125 0.000) 0.133 8.471 ( -0.133 -0.810 0.000) 0.821 8.624 ( -0.191 -0.018 0.000) 0.192 8.682 ( 0.299 0.550 0.000) 0.626 8.840 ( 0.374 0.358 0.000) 0.518 11.092 ( 0.129 0.249 0.000) 0.281 11.210 ( 0.952 -0.153 0.000) 0.964 12.897 ( -0.119 -0.053 0.000) 0.130 13.170 ( 0.006 0.147 0.000) 0.147 15.639 ( 0.107 -0.022 0.000) 0.109 15.652 ( -0.126 0.022 0.000) 0.128 16.863 ( 0.380 0.005 0.000) 0.380 17.081 ( -0.117 0.024 0.000) 0.119 17.253 ( 0.733 2.642 0.000) 2.741 17.259 ( 0.131 -2.588 0.000) 2.591 17.776 ( 0.077 0.608 0.000) 0.612 17.796 ( -0.487 -0.645 0.000) 0.808 18.164 ( 6.292 0.053 0.000) 6.292 18.367 ( -6.244 -0.015 0.000) 6.244 ======================= Grid point 8 (5/39) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 2.552 23.571 0.000) 23.708 0.527 ( 11.135 11.173 0.000) 15.775 0.702 ( 20.694 9.159 0.000) 22.630 1.370 ( 0.608 1.967 0.000) 2.059 1.394 ( 2.971 1.529 0.000) 3.342 1.612 ( -4.701 -0.146 0.000) 4.703 1.723 ( 5.337 -0.357 0.000) 5.349 2.136 ( -3.582 -3.442 0.000) 4.968 2.208 ( -0.145 -0.011 0.000) 0.145 2.452 ( 0.948 0.894 0.000) 1.303 2.643 ( -0.941 -0.966 0.000) 1.349 2.835 ( -4.800 -4.614 0.000) 6.658 3.769 ( -1.124 -1.217 0.000) 1.656 3.963 ( 1.538 -4.164 0.000) 4.439 4.047 ( -5.588 1.042 0.000) 5.684 4.136 ( 1.573 0.508 0.000) 1.653 4.186 ( -7.737 -8.002 0.000) 11.131 4.277 ( 0.048 -0.647 0.000) 0.648 4.542 ( -1.534 -3.748 0.000) 4.049 4.571 ( -4.095 -1.775 0.000) 4.463 4.896 ( -0.430 0.487 0.000) 0.650 5.049 ( 5.608 9.861 0.000) 11.344 5.063 ( 5.328 4.722 0.000) 7.120 5.107 ( 9.180 5.535 0.000) 10.720 6.023 ( 2.556 2.523 0.000) 3.591 6.436 ( -0.640 -0.668 0.000) 0.926 6.647 ( -4.035 -5.623 0.000) 6.920 6.673 ( -6.811 -4.543 0.000) 8.187 7.045 ( -0.333 -0.340 0.000) 0.476 7.053 ( -0.055 -0.071 0.000) 0.090 7.314 ( 0.642 -1.133 0.000) 1.302 7.331 ( -1.664 0.997 0.000) 1.940 7.496 ( 0.145 0.281 0.000) 0.316 7.687 ( -1.359 -1.403 0.000) 1.953 7.742 ( 1.215 1.144 0.000) 1.669 8.071 ( 0.692 0.938 0.000) 1.166 8.487 ( -1.165 2.207 0.000) 2.495 8.637 ( -0.323 -0.303 0.000) 0.443 8.667 ( 0.377 -1.374 0.000) 1.424 8.820 ( 2.832 1.069 0.000) 3.027 11.084 ( 1.686 0.967 0.000) 1.943 11.152 ( 0.641 1.012 0.000) 1.198 12.899 ( -0.474 -0.318 0.000) 0.571 13.172 ( 0.424 -0.021 0.000) 0.425 15.628 ( -0.084 -0.084 0.000) 0.119 15.658 ( -0.028 -0.041 0.000) 0.050 16.839 ( 0.878 0.874 0.000) 1.239 17.119 ( 0.075 0.662 0.000) 0.666 17.166 ( 0.161 -1.354 0.000) 1.363 17.266 ( 1.161 1.845 0.000) 2.180 17.778 ( -0.411 -0.780 0.000) 0.882 17.857 ( 0.796 1.618 0.000) 1.803 17.921 ( 2.403 1.946 0.000) 3.092 18.570 ( -3.505 -3.503 0.000) 4.955 ======================= Grid point 9 (6/39) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 7.744 24.673 0.000) 25.860 0.758 ( 9.970 4.961 0.000) 11.136 1.050 ( 11.728 3.713 0.000) 12.301 1.368 ( -0.227 3.307 0.000) 3.315 1.487 ( 4.798 0.222 0.000) 4.803 1.519 ( -3.681 -1.041 0.000) 3.825 1.855 ( 6.613 0.564 0.000) 6.637 2.049 ( -4.267 -3.716 0.000) 5.659 2.201 ( -0.425 2.220 0.000) 2.260 2.480 ( 1.671 0.267 0.000) 1.692 2.614 ( -1.784 -0.962 0.000) 2.026 2.713 ( -6.418 -4.979 0.000) 8.123 3.732 ( -2.450 -0.640 0.000) 2.532 3.939 ( -4.484 1.728 0.000) 4.805 3.999 ( 2.013 -4.726 0.000) 5.137 4.029 ( -6.427 -6.872 0.000) 9.409 4.172 ( 1.724 0.088 0.000) 1.726 4.251 ( -1.939 0.123 0.000) 1.943 4.456 ( -2.966 0.480 0.000) 3.004 4.572 ( 0.095 -5.182 0.000) 5.183 4.890 ( -0.069 0.817 0.000) 0.819 5.073 ( 0.543 15.704 0.000) 15.713 5.157 ( 3.267 2.768 0.000) 4.281 5.414 ( 16.259 0.187 0.000) 16.260 6.099 ( 4.559 2.839 0.000) 5.371 6.401 ( -14.718 -0.673 0.000) 14.734 6.415 ( -1.400 -0.132 0.000) 1.406 6.645 ( -0.277 -10.262 0.000) 10.266 7.036 ( -0.540 -0.017 0.000) 0.540 7.051 ( -0.143 -0.165 0.000) 0.218 7.279 ( -2.252 -0.689 0.000) 2.355 7.333 ( 0.332 -0.393 0.000) 0.514 7.500 ( 0.286 0.171 0.000) 0.333 7.659 ( -1.333 -2.340 0.000) 2.693 7.765 ( 0.957 1.982 0.000) 2.201 8.078 ( 0.207 1.820 0.000) 1.831 8.477 ( 0.355 2.194 0.000) 2.223 8.629 ( -0.379 -0.145 0.000) 0.406 8.677 ( 0.313 -0.613 0.000) 0.689 8.864 ( 1.278 1.944 0.000) 2.327 11.116 ( 0.923 2.042 0.000) 2.241 11.175 ( 1.696 0.201 0.000) 1.708 12.891 ( -0.282 -0.648 0.000) 0.707 13.181 ( 0.357 0.689 0.000) 0.776 15.632 ( 0.361 -0.154 0.000) 0.393 15.657 ( -0.104 0.145 0.000) 0.179 16.860 ( 1.034 1.057 0.000) 1.479 17.105 ( -0.725 1.488 0.000) 1.655 17.190 ( 1.252 -2.653 0.000) 2.933 17.289 ( 1.118 2.502 0.000) 2.740 17.780 ( 0.610 0.111 0.000) 0.620 17.845 ( -1.384 3.379 0.000) 3.652 18.014 ( 5.922 -1.064 0.000) 6.017 18.470 ( -6.014 -3.187 0.000) 6.806 ======================= Grid point 10 (7/39) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 7.114 24.880 0.000) 25.877 0.906 ( 3.918 2.258 0.000) 4.522 1.199 ( 3.969 0.511 0.000) 4.002 1.365 ( -0.010 3.552 0.000) 3.552 1.478 ( -0.048 0.514 0.000) 0.516 1.559 ( 1.690 -0.154 0.000) 1.697 1.943 ( 0.418 -1.441 0.000) 1.501 1.985 ( -1.465 -4.144 0.000) 4.395 2.195 ( -0.096 4.229 0.000) 4.230 2.516 ( 1.564 -0.222 0.000) 1.579 2.575 ( -1.729 -0.908 0.000) 1.953 2.605 ( -3.067 -4.687 0.000) 5.602 3.682 ( -1.746 -0.336 0.000) 1.778 3.856 ( -3.346 -0.750 0.000) 3.429 3.941 ( -2.116 -6.523 0.000) 6.858 4.062 ( 3.912 -1.488 0.000) 4.186 4.196 ( 0.125 -0.498 0.000) 0.513 4.216 ( -1.143 0.348 0.000) 1.195 4.422 ( -0.534 0.945 0.000) 1.085 4.559 ( -1.112 -5.580 0.000) 5.690 4.893 ( 0.339 1.143 0.000) 1.192 5.083 ( 0.393 15.882 0.000) 15.887 5.196 ( 0.714 1.956 0.000) 2.082 5.752 ( 16.313 0.189 0.000) 16.314 6.081 ( -15.784 -0.403 0.000) 15.789 6.186 ( 3.023 3.057 0.000) 4.299 6.382 ( -1.467 0.256 0.000) 1.489 6.645 ( 0.158 -10.350 0.000) 10.351 7.025 ( -0.369 0.185 0.000) 0.413 7.049 ( -0.053 -0.221 0.000) 0.227 7.245 ( -0.860 -1.443 0.000) 1.680 7.335 ( 0.006 -0.506 0.000) 0.506 7.509 ( 0.470 0.070 0.000) 0.476 7.636 ( -0.811 -2.841 0.000) 2.954 7.778 ( 0.303 2.435 0.000) 2.454 8.083 ( 0.242 2.075 0.000) 2.089 8.495 ( 1.261 2.929 0.000) 3.189 8.624 ( -0.133 -0.022 0.000) 0.135 8.674 ( -0.629 -0.833 0.000) 1.043 8.876 ( 0.021 2.338 0.000) 2.338 11.121 ( -0.192 2.344 0.000) 2.352 11.210 ( 1.194 0.060 0.000) 1.195 12.888 ( -0.051 -0.722 0.000) 0.724 13.185 ( -0.006 1.259 0.000) 1.259 15.640 ( 0.348 0.170 0.000) 0.387 15.654 ( -0.205 0.199 0.000) 0.286 16.876 ( 0.426 1.221 0.000) 1.293 17.095 ( -0.253 1.189 0.000) 1.216 17.206 ( 0.286 -2.379 0.000) 2.396 17.308 ( 0.629 2.601 0.000) 2.676 17.800 ( 1.140 1.120 0.000) 1.598 17.813 ( -1.428 2.776 0.000) 3.122 18.145 ( 6.014 -1.869 0.000) 6.298 18.337 ( -6.103 -2.829 0.000) 6.726 ======================= Grid point 11 (8/39) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -1.375 21.510 0.000) 21.554 0.907 ( -3.842 2.288 0.000) 4.472 1.232 ( -2.156 3.178 0.000) 3.840 1.369 ( 0.391 3.739 0.000) 3.759 1.531 ( 5.377 3.273 0.000) 6.295 1.549 ( -2.472 -0.528 0.000) 2.528 1.847 ( -8.777 -5.024 0.000) 10.113 1.995 ( 2.133 -4.023 0.000) 4.553 2.197 ( 0.220 4.389 0.000) 4.395 2.511 ( -1.716 -0.435 0.000) 1.770 2.577 ( 1.691 -0.768 0.000) 1.857 2.613 ( 3.546 -4.602 0.000) 5.810 3.678 ( 1.466 -0.447 0.000) 1.532 3.813 ( -0.461 -1.026 0.000) 1.125 3.939 ( 1.937 -6.444 0.000) 6.729 4.145 ( 3.194 0.218 0.000) 3.202 4.174 ( -1.603 -1.843 0.000) 2.443 4.198 ( -0.824 0.369 0.000) 0.903 4.429 ( 1.092 1.212 0.000) 1.631 4.543 ( -0.138 -5.812 0.000) 5.813 4.901 ( 0.325 1.122 0.000) 1.168 5.088 ( 0.059 15.675 0.000) 15.675 5.193 ( -1.015 1.988 0.000) 2.232 5.746 ( -15.960 0.067 0.000) 15.960 6.093 ( 15.858 -0.163 0.000) 15.859 6.186 ( -3.069 3.076 0.000) 4.345 6.380 ( 1.382 0.211 0.000) 1.398 6.650 ( 0.271 -10.306 0.000) 10.309 7.025 ( 0.337 0.167 0.000) 0.376 7.049 ( 0.044 -0.209 0.000) 0.213 7.248 ( 1.095 -1.529 0.000) 1.880 7.337 ( 0.194 -0.455 0.000) 0.494 7.514 ( -0.106 0.230 0.000) 0.253 7.632 ( 0.591 -2.980 0.000) 3.038 7.777 ( -0.400 2.426 0.000) 2.458 8.086 ( 0.058 2.126 0.000) 2.126 8.523 ( 1.264 3.779 0.000) 3.985 8.624 ( 0.173 -0.016 0.000) 0.174 8.652 ( -1.334 -1.719 0.000) 2.176 8.868 ( -0.796 2.351 0.000) 2.482 11.113 ( -0.520 2.141 0.000) 2.203 11.215 ( -0.702 0.258 0.000) 0.747 12.889 ( 0.162 -0.725 0.000) 0.743 13.181 ( -0.321 1.248 0.000) 1.289 15.641 ( -0.314 0.220 0.000) 0.383 15.653 ( 0.169 0.148 0.000) 0.224 16.876 ( -0.434 1.222 0.000) 1.297 17.094 ( 0.224 1.193 0.000) 1.214 17.201 ( -0.759 -2.238 0.000) 2.363 17.312 ( -0.306 2.444 0.000) 2.463 17.785 ( -1.040 1.424 0.000) 1.763 17.829 ( 1.471 2.538 0.000) 2.933 18.143 ( -6.146 -1.958 0.000) 6.451 18.338 ( 6.092 -2.806 0.000) 6.707 ======================= Grid point 12 (9/39) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -10.022 4.965 0.000) 11.185 0.768 ( -6.030 17.969 0.000) 18.953 1.048 ( -16.351 5.300 0.000) 17.188 1.378 ( 0.301 3.661 0.000) 3.674 1.472 ( -4.532 -0.200 0.000) 4.537 1.645 ( 1.110 1.040 0.000) 1.522 1.683 ( -1.813 -1.608 0.000) 2.423 2.058 ( 3.721 -3.713 0.000) 5.257 2.203 ( 0.375 2.274 0.000) 2.305 2.477 ( -1.458 0.211 0.000) 1.474 2.614 ( 1.706 -0.923 0.000) 1.939 2.720 ( 6.057 -5.026 0.000) 7.870 3.728 ( 2.663 -0.672 0.000) 2.747 3.850 ( 4.173 0.032 0.000) 4.174 4.025 ( 6.452 -6.716 0.000) 9.313 4.112 ( -3.386 -4.430 0.000) 5.576 4.157 ( -1.268 1.545 0.000) 1.998 4.236 ( 2.931 0.421 0.000) 2.961 4.467 ( 2.725 1.092 0.000) 2.936 4.552 ( 0.777 -5.656 0.000) 5.709 4.903 ( -0.126 0.453 0.000) 0.470 5.086 ( -0.270 15.268 0.000) 15.271 5.151 ( -3.247 3.012 0.000) 4.428 5.410 ( -16.512 0.139 0.000) 16.513 6.098 ( -4.539 2.854 0.000) 5.362 6.406 ( 14.114 -0.750 0.000) 14.134 6.414 ( 1.469 -0.142 0.000) 1.476 6.655 ( 0.302 -10.316 0.000) 10.321 7.036 ( 0.566 -0.026 0.000) 0.567 7.051 ( 0.142 -0.151 0.000) 0.208 7.282 ( 1.890 -0.714 0.000) 2.020 7.340 ( 0.015 -0.689 0.000) 0.689 7.506 ( -0.555 0.203 0.000) 0.591 7.656 ( 1.516 -2.398 0.000) 2.837 7.763 ( -0.903 2.007 0.000) 2.201 8.083 ( -0.360 1.769 0.000) 1.805 8.530 ( -1.149 1.776 0.000) 2.115 8.630 ( 0.353 -0.148 0.000) 0.383 8.639 ( 0.615 -0.697 0.000) 0.929 8.845 ( -1.289 2.500 0.000) 2.813 11.101 ( -0.671 1.950 0.000) 2.062 11.185 ( -1.904 0.403 0.000) 1.947 12.894 ( 0.251 -0.708 0.000) 0.751 13.174 ( -0.260 0.835 0.000) 0.874 15.633 ( -0.407 -0.143 0.000) 0.432 15.656 ( 0.147 0.137 0.000) 0.201 16.860 ( -1.029 1.060 0.000) 1.477 17.106 ( 0.932 1.602 0.000) 1.853 17.178 ( -1.375 -2.213 0.000) 2.605 17.297 ( -1.148 2.021 0.000) 2.324 17.772 ( -0.216 0.413 0.000) 0.466 17.857 ( 1.055 3.213 0.000) 3.382 18.010 ( -5.971 -1.203 0.000) 6.091 18.470 ( 6.000 -3.184 0.000) 6.792 ======================= Grid point 16 (10/39) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 5.792 5.881 0.000) 8.254 1.017 ( 9.503 10.085 0.000) 13.857 1.225 ( 8.156 13.675 0.000) 15.923 1.444 ( 1.215 3.004 0.000) 3.240 1.491 ( 3.015 0.735 0.000) 3.103 1.542 ( -4.853 4.293 0.000) 6.480 1.800 ( 6.310 -6.061 0.000) 8.750 1.970 ( -4.431 -3.742 0.000) 5.800 2.252 ( 2.314 2.551 0.000) 3.444 2.487 ( 0.793 0.434 0.000) 0.904 2.587 ( -1.731 -1.616 0.000) 2.368 2.592 ( -6.627 -6.172 0.000) 9.056 3.707 ( -1.389 -1.763 0.000) 2.245 3.865 ( 0.834 -3.666 0.000) 3.760 3.877 ( -6.509 -6.559 0.000) 9.241 4.036 ( -2.097 3.867 0.000) 4.398 4.184 ( 0.916 0.866 0.000) 1.260 4.223 ( -1.181 -2.657 0.000) 2.907 4.461 ( -1.876 -0.185 0.000) 1.885 4.494 ( -0.310 -2.581 0.000) 2.600 4.912 ( 0.486 1.043 0.000) 1.151 5.207 ( 2.038 1.804 0.000) 2.721 5.417 ( 0.493 16.747 0.000) 16.754 5.420 ( 16.506 0.396 0.000) 16.511 6.180 ( 4.733 4.706 0.000) 6.675 6.382 ( -8.229 -7.478 0.000) 11.119 6.401 ( -6.828 -6.571 0.000) 9.476 6.407 ( -0.601 -0.711 0.000) 0.931 7.036 ( 0.019 -0.065 0.000) 0.068 7.043 ( -0.515 -0.472 0.000) 0.698 7.247 ( -2.333 -2.240 0.000) 3.234 7.325 ( -0.650 -0.388 0.000) 0.757 7.509 ( 0.109 0.572 0.000) 0.582 7.609 ( -2.043 -2.363 0.000) 3.124 7.802 ( 1.604 1.513 0.000) 2.205 8.110 ( 0.830 1.141 0.000) 1.412 8.545 ( 0.663 3.710 0.000) 3.769 8.626 ( -0.185 -0.145 0.000) 0.235 8.655 ( 1.112 -1.441 0.000) 1.820 8.894 ( 1.778 1.078 0.000) 2.080 11.152 ( 2.458 1.156 0.000) 2.716 11.193 ( 0.398 1.501 0.000) 1.553 12.879 ( -0.547 -0.455 0.000) 0.712 13.198 ( 1.258 0.962 0.000) 1.584 15.636 ( 0.443 0.502 0.000) 0.670 15.660 ( 0.116 0.054 0.000) 0.128 16.886 ( 1.291 1.286 0.000) 1.822 17.135 ( 0.045 0.622 0.000) 0.623 17.148 ( 0.226 -0.711 0.000) 0.746 17.333 ( 1.516 1.704 0.000) 2.281 17.795 ( 1.705 1.281 0.000) 2.132 17.917 ( 0.970 2.072 0.000) 2.287 18.000 ( 1.901 1.199 0.000) 2.248 18.378 ( -5.507 -5.485 0.000) 7.773 ======================= Grid point 17 (11/39) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 2.621 3.584 0.000) 4.440 1.223 ( 7.339 3.555 0.000) 8.155 1.286 ( 0.393 19.432 0.000) 19.436 1.451 ( 0.142 4.202 0.000) 4.204 1.511 ( 2.216 2.410 0.000) 3.274 1.549 ( 1.397 -0.834 0.000) 1.627 1.863 ( -1.463 -6.282 0.000) 6.450 1.899 ( -1.793 -3.918 0.000) 4.309 2.291 ( 1.252 4.816 0.000) 4.976 2.483 ( -3.019 -6.492 0.000) 7.159 2.508 ( 1.011 -0.581 0.000) 1.166 2.549 ( -1.585 -1.527 0.000) 2.201 3.672 ( -1.556 -0.572 0.000) 1.658 3.789 ( -1.915 -7.183 0.000) 7.434 3.856 ( -1.506 1.553 0.000) 2.163 4.055 ( 3.598 0.648 0.000) 3.656 4.173 ( -1.792 -1.764 0.000) 2.514 4.218 ( 0.259 -0.123 0.000) 0.287 4.439 ( -0.235 0.349 0.000) 0.421 4.476 ( -1.276 -2.680 0.000) 2.968 4.923 ( 0.439 1.462 0.000) 1.527 5.232 ( 0.437 1.219 0.000) 1.295 5.424 ( 0.241 16.437 0.000) 16.439 5.757 ( 15.980 0.360 0.000) 15.984 6.078 ( -15.275 0.092 0.000) 15.275 6.270 ( 3.221 4.647 0.000) 5.654 6.387 ( -1.200 0.193 0.000) 1.216 6.388 ( 0.010 -13.756 0.000) 13.756 7.029 ( -0.466 -0.152 0.000) 0.490 7.040 ( 0.068 -0.398 0.000) 0.404 7.206 ( -1.265 -2.289 0.000) 2.615 7.315 ( -0.213 -1.148 0.000) 1.168 7.513 ( 0.375 0.316 0.000) 0.491 7.576 ( -1.077 -2.701 0.000) 2.908 7.825 ( 0.563 1.928 0.000) 2.008 8.122 ( 0.361 1.513 0.000) 1.556 8.570 ( 1.677 3.776 0.000) 4.131 8.623 ( -0.057 0.004 0.000) 0.058 8.660 ( -0.699 -0.491 0.000) 0.854 8.914 ( 0.294 1.208 0.000) 1.244 11.176 ( -0.040 2.616 0.000) 2.616 11.212 ( 1.168 0.196 0.000) 1.184 12.872 ( -0.143 -0.665 0.000) 0.680 13.218 ( 0.486 1.765 0.000) 1.831 15.647 ( 0.559 0.506 0.000) 0.754 15.659 ( -0.211 0.264 0.000) 0.338 16.907 ( 0.558 1.525 0.000) 1.624 17.123 ( -0.405 1.321 0.000) 1.381 17.165 ( 0.490 -1.563 0.000) 1.638 17.356 ( 0.648 1.947 0.000) 2.052 17.836 ( 1.980 2.357 0.000) 3.078 17.891 ( -1.933 4.580 0.000) 4.971 18.092 ( 5.283 -3.042 0.000) 6.096 18.256 ( -5.740 -4.887 0.000) 7.539 ======================= Grid point 18 (12/39) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -2.576 3.535 0.000) 4.374 1.160 ( -5.860 8.460 0.000) 10.291 1.381 ( 0.049 10.269 0.000) 10.269 1.458 ( 0.493 4.308 0.000) 4.336 1.536 ( -2.299 -0.673 0.000) 2.396 1.626 ( 8.697 5.455 0.000) 10.266 1.728 ( -10.411 -6.401 0.000) 12.222 1.906 ( 2.142 -4.293 0.000) 4.798 2.293 ( -1.127 4.743 0.000) 4.875 2.488 ( 3.245 -6.769 0.000) 7.507 2.501 ( -1.049 -0.452 0.000) 1.142 2.553 ( 1.497 -1.570 0.000) 2.169 3.668 ( 1.339 -0.475 0.000) 1.421 3.790 ( 1.953 -7.066 0.000) 7.331 3.833 ( -0.227 3.019 0.000) 3.028 4.115 ( -3.002 -2.307 0.000) 3.786 4.148 ( 3.772 -0.952 0.000) 3.890 4.207 ( -1.085 0.523 0.000) 1.204 4.447 ( 0.867 0.037 0.000) 0.868 4.464 ( 0.369 -2.006 0.000) 2.040 4.926 ( -0.226 1.194 0.000) 1.215 5.230 ( -0.519 1.326 0.000) 1.424 5.425 ( -0.159 16.337 0.000) 16.338 5.752 ( -15.628 0.523 0.000) 15.637 6.088 ( 15.211 -0.256 0.000) 15.214 6.271 ( -3.240 4.675 0.000) 5.688 6.385 ( 1.157 0.235 0.000) 1.181 6.390 ( 0.094 -14.032 0.000) 14.032 7.028 ( 0.410 -0.136 0.000) 0.432 7.041 ( -0.030 -0.393 0.000) 0.394 7.206 ( 1.285 -2.362 0.000) 2.689 7.317 ( 0.311 -1.233 0.000) 1.272 7.518 ( -0.145 0.172 0.000) 0.224 7.572 ( 0.910 -2.630 0.000) 2.783 7.824 ( -0.602 1.974 0.000) 2.064 8.124 ( -0.227 1.363 0.000) 1.382 8.599 ( -0.070 2.913 0.000) 2.914 8.624 ( 0.075 -0.017 0.000) 0.077 8.634 ( -0.742 0.176 0.000) 0.763 8.911 ( -0.552 1.507 0.000) 1.605 11.168 ( -0.579 2.805 0.000) 2.864 11.219 ( -0.624 0.098 0.000) 0.632 12.873 ( 0.179 -0.709 0.000) 0.732 13.216 ( -0.601 1.906 0.000) 1.998 15.649 ( -0.579 0.462 0.000) 0.741 15.658 ( 0.231 0.309 0.000) 0.386 16.907 ( -0.560 1.529 0.000) 1.628 17.123 ( 0.430 1.347 0.000) 1.414 17.163 ( -0.647 -1.421 0.000) 1.561 17.357 ( -0.583 1.859 0.000) 1.948 17.830 ( -1.961 2.762 0.000) 3.387 17.900 ( 2.133 4.192 0.000) 4.704 18.089 ( -5.469 -3.052 0.000) 6.263 18.257 ( 5.706 -4.894 0.000) 7.517 ======================= Grid point 24 (13/39) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 1.865 1.878 0.000) 2.647 1.296 ( 4.577 3.537 0.000) 5.784 1.520 ( 0.532 1.874 0.000) 1.948 1.531 ( 0.978 -0.475 0.000) 1.087 1.552 ( 5.938 1.680 0.000) 6.171 1.605 ( -4.053 9.899 0.000) 10.697 1.703 ( 0.366 -8.231 0.000) 8.239 1.835 ( -2.037 -1.916 0.000) 2.797 2.373 ( -3.387 -3.302 0.000) 4.731 2.376 ( 2.719 2.800 0.000) 3.903 2.497 ( 0.136 -0.243 0.000) 0.278 2.516 ( -1.715 -1.414 0.000) 2.223 3.660 ( -0.467 -0.714 0.000) 0.853 3.681 ( -2.727 -2.513 0.000) 3.708 3.908 ( 2.773 2.308 0.000) 3.607 4.085 ( 0.095 2.056 0.000) 2.058 4.124 ( -1.462 -2.779 0.000) 3.140 4.218 ( 0.356 0.183 0.000) 0.400 4.435 ( -0.336 -0.442 0.000) 0.555 4.440 ( -0.958 -0.896 0.000) 1.312 4.945 ( 0.559 0.591 0.000) 0.813 5.246 ( 0.289 0.279 0.000) 0.402 5.714 ( 6.611 6.776 0.000) 9.467 5.798 ( 8.739 8.295 0.000) 12.049 6.062 ( -7.668 -6.720 0.000) 10.196 6.116 ( -6.830 -7.413 0.000) 10.080 6.354 ( 2.770 2.826 0.000) 3.957 6.387 ( -0.247 -0.317 0.000) 0.402 7.014 ( -0.687 -0.694 0.000) 0.977 7.041 ( 0.141 0.145 0.000) 0.202 7.164 ( -1.323 -1.333 0.000) 1.878 7.297 ( -0.552 -0.531 0.000) 0.766 7.520 ( 0.031 0.308 0.000) 0.310 7.534 ( -0.979 -1.245 0.000) 1.584 7.853 ( 0.737 0.730 0.000) 1.037 8.142 ( 0.453 0.479 0.000) 0.660 8.624 ( 0.002 0.006 0.000) 0.006 8.633 ( 1.008 2.056 0.000) 2.289 8.650 ( 0.463 -0.562 0.000) 0.728 8.928 ( 0.280 0.239 0.000) 0.368 11.213 ( 1.183 0.605 0.000) 1.329 11.219 ( 0.022 0.589 0.000) 0.590 12.863 ( -0.246 -0.241 0.000) 0.344 13.248 ( 0.911 0.893 0.000) 1.275 15.658 ( 0.383 0.427 0.000) 0.574 15.662 ( 0.046 0.002 0.000) 0.046 16.931 ( 0.685 0.685 0.000) 0.969 17.143 ( 0.009 0.128 0.000) 0.128 17.144 ( 0.045 -0.093 0.000) 0.104 17.385 ( 0.723 0.731 0.000) 1.028 17.889 ( 2.398 2.271 0.000) 3.303 17.981 ( 1.864 2.288 0.000) 2.951 18.044 ( 0.723 0.357 0.000) 0.807 18.146 ( -5.424 -5.354 0.000) 7.621 ======================= Grid point 49 (14/39) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 0.000 -0.000 18.606) 18.606 0.379 ( 0.000 -0.000 18.606) 18.606 0.920 ( -0.000 0.000 43.034) 43.034 1.303 ( 0.000 0.000 -4.812) 4.812 1.303 ( 0.000 0.000 -4.812) 4.812 1.633 ( -0.000 0.000 -2.063) 2.063 1.633 ( 0.000 0.000 -2.063) 2.063 2.216 ( 0.000 -0.000 -0.131) 0.131 2.216 ( 0.000 0.000 -0.131) 0.131 2.420 ( 0.000 0.000 -1.485) 1.485 2.708 ( -0.000 0.000 -1.241) 1.241 2.854 ( -0.000 0.000 -7.734) 7.734 4.002 ( 0.000 0.000 2.160) 2.160 4.002 ( -0.000 0.000 2.160) 2.160 4.096 ( 0.000 0.000 0.372) 0.372 4.234 ( 0.000 0.000 -2.795) 2.795 4.272 ( 0.000 0.000 0.489) 0.489 4.375 ( 0.000 0.000 -2.697) 2.697 4.571 ( 0.000 0.000 -3.694) 3.694 4.571 ( 0.000 0.000 -3.694) 3.694 4.854 ( -0.000 0.000 0.118) 0.118 4.882 ( 0.000 0.000 -0.559) 0.559 4.948 ( 0.000 0.000 3.874) 3.874 4.948 ( 0.000 0.000 3.874) 3.874 6.028 ( -0.000 0.000 5.088) 5.088 6.416 ( 0.000 0.000 -3.559) 3.559 6.755 ( 0.000 0.000 -0.012) 0.012 6.791 ( 0.000 0.000 -0.864) 0.864 7.055 ( 0.000 0.000 0.097) 0.097 7.055 ( 0.000 0.000 0.097) 0.097 7.288 ( 0.000 0.000 -1.171) 1.171 7.288 ( 0.000 0.000 -1.171) 1.171 7.699 ( 0.000 0.000 -1.429) 1.429 7.699 ( 0.000 0.000 -1.429) 1.429 8.049 ( -0.000 0.000 -0.304) 0.304 8.049 ( 0.000 0.000 -0.304) 0.304 8.243 ( 0.000 0.000 -1.350) 1.350 8.401 ( 0.000 0.000 -5.833) 5.833 8.701 ( -0.000 0.000 3.482) 3.482 8.714 ( 0.000 0.000 2.047) 2.047 11.060 ( -0.000 0.000 0.576) 0.576 11.125 ( -0.000 0.000 -0.877) 0.877 12.907 ( 0.000 0.000 -0.103) 0.103 12.907 ( -0.000 0.000 -0.103) 0.103 15.635 ( 0.000 0.000 0.245) 0.245 15.657 ( 0.000 0.000 -0.249) 0.249 16.849 ( 0.000 0.000 2.761) 2.761 17.092 ( 0.000 0.000 -1.503) 1.503 17.092 ( 0.000 0.000 -1.503) 1.503 17.146 ( -0.000 0.000 -3.894) 3.894 17.842 ( 0.000 0.000 0.952) 0.952 17.842 ( 0.000 0.000 0.952) 0.952 18.626 ( 0.000 0.000 0.629) 0.629 18.648 ( 0.000 0.000 0.170) 0.170 ======================= Grid point 50 (15/39) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 4.231 -6.563 16.456) 18.215 0.535 ( 11.308 3.851 12.525) 17.308 1.037 ( 8.984 -0.045 31.969) 33.207 1.302 ( 0.053 0.006 -4.785) 4.785 1.347 ( 3.954 -0.364 -4.264) 5.827 1.631 ( -0.183 -1.217 0.150) 1.240 1.657 ( 2.493 1.831 -2.458) 3.951 2.173 ( -3.475 0.790 -1.043) 3.713 2.203 ( -1.137 -0.766 -0.135) 1.377 2.441 ( 1.616 0.028 -0.509) 1.694 2.676 ( -2.293 0.008 0.118) 2.296 2.824 ( -2.930 -0.066 -6.073) 6.743 3.949 ( -4.360 0.671 2.736) 5.191 3.977 ( -5.059 -0.376 7.758) 9.269 4.078 ( -2.171 -1.766 -1.829) 3.343 4.155 ( -1.122 1.543 0.391) 1.948 4.224 ( -0.950 0.513 -1.937) 2.217 4.282 ( -6.854 0.495 -0.873) 6.927 4.511 ( -3.990 -0.366 -2.019) 4.486 4.613 ( 1.391 -0.097 -4.076) 4.308 4.858 ( -0.382 0.776 -0.545) 1.022 4.909 ( 0.609 -1.842 0.906) 2.141 5.025 ( 5.960 -1.728 2.680) 6.759 5.096 ( 13.658 2.236 1.336) 13.904 6.049 ( 2.088 0.007 4.835) 5.267 6.411 ( -0.477 0.020 -3.136) 3.172 6.660 ( -9.432 0.041 -0.434) 9.442 6.771 ( -0.433 -0.163 -0.455) 0.649 7.056 ( 0.122 0.093 0.314) 0.350 7.064 ( 0.558 -0.142 0.443) 0.727 7.290 ( -0.131 0.712 -1.039) 1.267 7.303 ( 0.896 -0.793 -1.890) 2.237 7.656 ( -6.299 0.283 2.865) 6.925 7.706 ( 0.589 -0.788 -1.187) 1.542 7.746 ( -5.901 0.414 6.629) 8.885 8.050 ( 0.101 0.121 -0.271) 0.314 8.383 ( -0.863 -1.873 -7.212) 7.501 8.563 ( 8.733 2.107 -8.723) 12.522 8.702 ( 0.070 -0.260 3.704) 3.714 8.743 ( 3.239 -0.102 0.942) 3.374 11.073 ( 0.951 0.213 0.486) 1.089 11.136 ( 1.192 -0.134 -0.749) 1.415 12.905 ( -0.169 -0.111 -0.083) 0.218 13.011 ( 6.035 0.176 -6.272) 8.706 15.633 ( -0.095 0.003 0.149) 0.177 15.655 ( -0.131 -0.003 -0.261) 0.292 16.857 ( 0.775 0.002 2.736) 2.844 17.086 ( -0.419 -0.138 -1.200) 1.279 17.130 ( 2.769 0.502 -3.500) 4.491 17.162 ( 1.339 -0.335 -4.018) 4.248 17.841 ( -0.103 0.062 1.384) 1.389 17.867 ( 2.190 -0.058 1.166) 2.482 18.318 ( -17.223 0.007 17.864) 24.814 18.604 ( -4.131 -0.000 -0.418) 4.153 ======================= Grid point 51 (16/39) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 5.445 -6.436 13.263) 15.716 0.771 ( 10.968 0.728 2.307) 11.232 1.155 ( 1.346 0.945 12.822) 12.927 1.319 ( 1.616 -0.715 -2.150) 2.783 1.440 ( 3.536 -2.040 -2.318) 4.694 1.630 ( 0.142 -0.724 5.877) 5.924 1.745 ( 5.992 3.363 -3.936) 7.919 2.098 ( -3.654 -0.423 -0.987) 3.808 2.179 ( -0.681 0.778 0.876) 1.355 2.475 ( 1.624 0.017 -0.138) 1.630 2.627 ( -2.547 0.050 -0.113) 2.550 2.743 ( -4.292 -0.404 -2.416) 4.942 3.815 ( -6.140 -0.314 5.708) 8.389 3.909 ( -1.148 2.717 2.812) 4.075 4.065 ( -1.297 -3.500 -2.003) 4.236 4.146 ( -3.740 0.316 1.218) 3.946 4.165 ( 0.604 2.431 -1.707) 3.032 4.213 ( -0.985 -0.357 -0.295) 1.088 4.446 ( -2.232 -0.504 -0.260) 2.303 4.626 ( 0.069 1.052 -3.643) 3.793 4.849 ( -0.490 0.073 -1.098) 1.205 4.912 ( -0.084 -1.672 1.833) 2.482 5.135 ( 4.184 -0.616 1.773) 4.586 5.413 ( 16.072 0.808 0.347) 16.096 6.112 ( 3.701 0.021 3.889) 5.369 6.396 ( -1.090 0.114 -1.904) 2.197 6.409 ( -14.160 -0.373 -0.253) 14.167 6.765 ( -0.186 -0.199 -0.315) 0.416 7.059 ( 0.134 0.122 0.946) 0.963 7.071 ( 0.058 -0.185 1.824) 1.834 7.274 ( -1.211 0.495 -0.591) 1.436 7.314 ( 0.076 -0.719 -2.176) 2.293 7.548 ( -2.941 -0.015 3.327) 4.441 7.707 ( -0.647 -0.415 1.652) 1.822 7.721 ( 0.565 0.335 -1.089) 1.271 8.052 ( 0.111 0.113 -0.229) 0.278 8.361 ( -0.996 -1.594 -8.050) 8.266 8.643 ( 1.560 2.014 -2.915) 3.871 8.704 ( 0.066 -0.469 4.208) 4.235 8.814 ( 2.658 -0.042 -0.065) 2.659 11.088 ( 0.421 0.489 0.159) 0.665 11.175 ( 2.272 -0.340 -0.227) 2.309 12.901 ( -0.227 -0.142 -0.036) 0.271 13.095 ( 2.398 0.292 -5.251) 5.780 15.633 ( 0.062 -0.001 -0.145) 0.158 15.653 ( -0.132 -0.003 -0.210) 0.248 16.877 ( 0.940 0.003 2.716) 2.874 17.079 ( -0.206 -0.062 -0.632) 0.667 17.180 ( 1.870 1.752 -3.857) 4.630 17.192 ( 1.417 -1.608 -4.229) 4.741 17.838 ( -0.115 0.225 2.651) 2.663 17.907 ( 0.637 -0.263 5.321) 5.365 18.114 ( -2.569 0.051 9.321) 9.669 18.490 ( -6.586 -0.006 -1.447) 6.743 ======================= Grid point 52 (17/39) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 2.643 -2.652 11.459) 12.055 0.955 ( 5.806 -0.982 -11.255) 12.702 1.139 ( -1.590 1.414 13.509) 13.675 1.348 ( 0.879 -0.406 -0.336) 1.025 1.470 ( 0.146 -1.192 -0.832) 1.461 1.628 ( -0.321 -0.054 4.208) 4.220 1.873 ( 5.517 2.326 -4.679) 7.599 2.015 ( -4.228 -2.114 -3.555) 5.915 2.183 ( 0.494 1.620 3.862) 4.217 2.506 ( 1.121 -0.027 -0.939) 1.462 2.578 ( -1.709 0.024 -0.438) 1.764 2.677 ( -1.752 -0.381 1.670) 2.450 3.730 ( -2.086 -0.051 3.773) 4.311 3.907 ( 0.404 1.958 5.272) 5.639 4.015 ( -1.913 -0.666 -0.438) 2.073 4.120 ( -0.071 -2.089 0.739) 2.217 4.181 ( 0.667 1.079 -1.878) 2.266 4.197 ( -0.494 0.326 -0.213) 0.629 4.416 ( -0.693 -0.192 0.321) 0.787 4.622 ( -0.268 0.707 -3.796) 3.871 4.840 ( -0.247 -0.065 -1.527) 1.548 4.909 ( -0.108 -0.715 2.070) 2.193 5.191 ( 1.316 -0.140 1.843) 2.269 5.746 ( 16.180 0.502 -0.030) 16.188 6.087 ( -15.998 -0.713 -0.199) 16.016 6.182 ( 2.086 0.135 2.404) 3.186 6.378 ( -0.724 0.076 -0.150) 0.744 6.763 ( -0.065 -0.085 -0.208) 0.234 7.061 ( 0.005 0.040 2.512) 2.513 7.069 ( -0.108 -0.074 1.972) 1.976 7.253 ( -0.608 0.090 -0.432) 0.751 7.311 ( -0.151 -0.188 -2.241) 2.254 7.516 ( -0.590 -0.040 0.505) 0.778 7.697 ( -0.287 0.078 1.747) 1.772 7.730 ( 0.252 -0.092 -1.099) 1.131 8.054 ( 0.038 0.042 -0.237) 0.243 8.347 ( -0.322 -0.567 -8.328) 8.353 8.663 ( 0.483 0.785 -1.670) 1.908 8.705 ( 0.026 -0.239 4.655) 4.662 8.847 ( 0.681 0.004 0.582) 0.896 11.092 ( 0.095 0.227 0.011) 0.246 11.212 ( 1.075 -0.159 0.166) 1.099 12.897 ( -0.107 -0.065 0.003) 0.125 13.124 ( 0.613 0.143 -3.698) 3.751 15.635 ( 0.065 -0.005 -0.324) 0.330 15.650 ( -0.072 0.002 -0.095) 0.119 16.891 ( 0.402 0.001 2.751) 2.780 17.077 ( -0.030 -0.007 -0.290) 0.292 17.207 ( 0.805 2.095 -3.828) 4.437 17.212 ( 0.409 -2.042 -3.886) 4.408 17.837 ( -0.020 0.218 4.447) 4.452 17.893 ( -0.893 -0.254 8.369) 8.420 18.157 ( 4.209 0.051 -0.688) 4.265 18.353 ( -5.742 -0.015 -1.514) 5.939 ======================= Grid point 57 (18/39) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 4.816 12.342 10.285) 16.772 0.681 ( 10.570 8.321 9.058) 16.218 1.098 ( 5.625 5.465 25.906) 27.067 1.344 ( 3.663 0.469 -3.733) 5.251 1.349 ( -0.261 4.641 -3.704) 5.943 1.613 ( -0.986 -0.078 0.757) 1.245 1.691 ( 3.800 0.688 -1.933) 4.319 2.108 ( -4.060 -4.532 -2.637) 6.631 2.225 ( 0.494 0.778 1.376) 1.656 2.454 ( 1.066 1.016 -0.184) 1.484 2.656 ( -1.671 -1.706 0.229) 2.399 2.788 ( -3.490 -3.239 -4.536) 6.576 3.915 ( -5.248 -5.077 9.523) 12.000 3.961 ( -0.410 -5.294 -0.398) 5.325 3.999 ( -3.996 1.568 -3.035) 5.258 4.152 ( 1.390 0.372 1.495) 2.075 4.191 ( -5.849 -7.505 -0.055) 9.515 4.254 ( -0.071 -0.030 -1.954) 1.956 4.513 ( -3.317 -1.200 -2.545) 4.350 4.544 ( -0.858 -2.742 -1.995) 3.498 4.923 ( 0.646 2.200 -0.091) 2.294 5.007 ( 7.930 0.027 0.400) 7.940 5.063 ( -0.870 14.976 -0.079) 15.002 5.148 ( 11.002 2.802 2.417) 11.608 6.072 ( 2.269 2.243 4.571) 5.574 6.407 ( -0.292 -0.363 -2.791) 2.830 6.647 ( -4.284 -5.303 -0.014) 6.817 6.665 ( -6.234 -4.761 -0.562) 7.864 7.060 ( 0.322 -0.076 0.493) 0.594 7.065 ( -0.110 0.351 0.938) 1.008 7.289 ( 0.319 -0.767 -1.586) 1.790 7.312 ( -0.412 0.893 -1.404) 1.714 7.606 ( -4.030 -4.175 6.123) 8.436 7.679 ( -1.496 -0.937 -0.827) 1.949 7.746 ( 0.740 0.477 1.500) 1.739 8.051 ( 0.214 0.069 -2.060) 2.072 8.423 ( -0.729 3.171 -4.018) 5.171 8.583 ( 3.773 -0.497 -6.909) 7.888 8.711 ( 0.313 0.654 3.701) 3.771 8.774 ( 2.820 3.010 -0.920) 4.226 11.089 ( 1.630 0.967 0.492) 1.959 11.144 ( 0.692 1.174 -0.708) 1.536 12.902 ( -0.294 -0.100 0.371) 0.484 13.055 ( 3.287 2.930 -6.730) 8.043 15.631 ( -0.109 -0.112 0.237) 0.284 15.654 ( -0.076 -0.072 -0.326) 0.342 16.867 ( 0.870 0.866 2.724) 2.988 17.103 ( -0.061 0.965 -1.361) 1.670 17.118 ( 1.072 -0.379 -2.870) 3.087 17.192 ( 1.873 2.218 -4.777) 5.590 17.858 ( 0.880 0.268 2.177) 2.364 17.871 ( 0.972 1.583 1.076) 2.147 18.192 ( -8.358 -8.377 17.335) 20.989 18.562 ( -3.892 -3.889 -0.871) 5.571 ======================= Grid point 58 (19/39) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 8.664 14.543 7.136) 18.371 0.846 ( 6.763 6.444 1.962) 9.545 1.196 ( 2.102 3.309 14.333) 14.860 1.350 ( 0.937 3.710 -3.469) 5.165 1.421 ( 2.841 0.534 -1.205) 3.132 1.609 ( 0.302 -1.171 5.170) 5.310 1.794 ( 5.623 0.773 -5.045) 7.594 2.019 ( -4.439 -5.038 -3.326) 7.493 2.241 ( 1.216 3.206 3.772) 5.097 2.478 ( 1.244 0.235 -0.272) 1.295 2.615 ( -2.356 -1.140 -0.020) 2.618 2.693 ( -4.915 -4.135 -1.990) 6.724 3.790 ( -5.107 -1.914 3.832) 6.666 3.952 ( -1.581 -3.635 1.334) 4.182 3.974 ( 0.701 0.598 -0.710) 1.163 4.065 ( -4.660 -7.126 1.723) 8.687 4.174 ( 0.530 0.189 0.189) 0.594 4.236 ( -1.213 0.419 -1.213) 1.766 4.445 ( -2.075 0.322 -0.784) 2.242 4.550 ( -0.084 -4.572 -2.030) 5.003 4.919 ( -0.186 1.899 1.586) 2.481 5.049 ( -0.519 13.811 -1.808) 13.938 5.148 ( 5.084 2.514 0.220) 5.676 5.430 ( 15.173 0.725 1.197) 15.237 6.139 ( 3.886 2.588 3.585) 5.886 6.395 ( -13.723 -0.689 -0.408) 13.746 6.398 ( -1.564 0.024 -1.563) 2.211 6.646 ( -0.245 -10.086 0.093) 10.090 7.062 ( -0.114 -0.008 1.663) 1.666 7.066 ( 0.225 -0.101 1.281) 1.305 7.275 ( -1.870 -0.708 -0.332) 2.027 7.305 ( 0.140 -0.231 -2.127) 2.144 7.541 ( -2.082 -0.597 3.165) 3.835 7.656 ( -0.922 -2.718 -0.317) 2.887 7.764 ( 0.815 2.096 0.163) 2.255 8.055 ( 0.206 0.125 -2.307) 2.320 8.401 ( -0.702 4.597 -4.653) 6.579 8.639 ( 1.494 -1.842 -2.111) 3.175 8.714 ( 0.073 0.795 3.758) 3.842 8.834 ( 2.318 1.733 -1.678) 3.345 11.118 ( 0.724 2.167 0.226) 2.296 11.172 ( 2.048 0.141 -0.322) 2.078 12.896 ( -0.238 -0.197 0.569) 0.647 13.112 ( 2.003 1.188 -5.291) 5.781 15.632 ( 0.183 -0.048 0.011) 0.189 15.653 ( -0.089 0.028 -0.369) 0.381 16.888 ( 1.058 1.076 2.729) 3.119 17.093 ( -0.377 1.223 -1.003) 1.627 17.153 ( 1.549 -1.592 -2.728) 3.518 17.229 ( 1.605 2.351 -4.793) 5.575 17.861 ( 0.008 1.707 3.097) 3.536 17.902 ( 0.601 0.040 4.693) 4.731 18.086 ( -0.855 -2.306 7.719) 8.101 18.454 ( -6.266 -3.328 -1.618) 7.277 ======================= Grid point 59 (20/39) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 5.853 15.899 5.370) 17.773 0.980 ( 5.840 4.592 -8.305) 11.143 1.182 ( -2.762 3.298 12.659) 13.370 1.383 ( 1.712 3.366 -1.182) 3.957 1.452 ( 1.008 -0.146 0.684) 1.227 1.614 ( 0.105 -1.298 2.442) 2.767 1.892 ( 1.742 -1.040 -4.317) 4.770 1.939 ( -1.511 -3.885 -4.483) 6.121 2.250 ( -1.150 3.973 4.420) 6.053 2.504 ( 1.068 -0.152 -0.975) 1.454 2.565 ( -1.688 -1.491 -0.380) 2.284 2.625 ( -1.386 -4.188 1.308) 4.601 3.720 ( -1.644 -0.745 3.119) 3.604 3.905 ( -3.027 -1.985 4.406) 5.702 3.949 ( -1.289 -5.437 0.354) 5.599 4.073 ( 3.641 -1.615 1.018) 4.111 4.175 ( -0.625 -0.592 -1.768) 1.966 4.215 ( -0.884 0.416 -0.300) 1.021 4.422 ( -0.316 0.649 -0.027) 0.722 4.535 ( -1.094 -4.816 -2.110) 5.371 4.924 ( 0.673 1.799 2.301) 2.997 5.037 ( -0.621 13.055 -3.450) 13.517 5.218 ( 1.909 3.416 1.666) 4.253 5.754 ( 16.089 0.203 0.273) 16.093 6.071 ( -15.800 -0.633 -0.704) 15.828 6.215 ( 2.165 2.957 2.341) 4.349 6.381 ( -0.829 0.239 -0.067) 0.865 6.645 ( 0.038 -10.257 -0.011) 10.257 7.059 ( -0.123 -0.160 2.553) 2.561 7.069 ( 0.081 0.004 1.827) 1.829 7.241 ( -1.014 -1.117 -0.072) 1.511 7.307 ( 0.099 -0.552 -2.306) 2.374 7.516 ( -0.467 0.018 0.533) 0.709 7.641 ( -0.448 -3.447 0.361) 3.494 7.776 ( 0.354 2.547 -0.178) 2.578 8.058 ( 0.075 0.222 -2.345) 2.357 8.399 ( 0.454 4.941 -5.793) 7.627 8.652 ( -0.186 -1.131 -0.792) 1.393 8.715 ( 0.058 0.488 4.248) 4.277 8.863 ( 0.647 1.424 -0.862) 1.786 11.121 ( -0.214 2.371 0.013) 2.381 11.211 ( 1.320 0.019 0.121) 1.326 12.894 ( -0.021 -0.213 0.615) 0.651 13.137 ( 0.464 1.085 -4.040) 4.209 15.636 ( 0.196 0.174 -0.309) 0.405 15.650 ( -0.103 0.038 -0.255) 0.277 16.905 ( 0.457 1.258 2.784) 3.089 17.088 ( -0.090 0.994 -0.518) 1.124 17.174 ( 0.412 -1.615 -2.669) 3.147 17.254 ( 0.730 2.310 -4.657) 5.249 17.859 ( -0.374 1.888 3.893) 4.343 17.894 ( -0.263 0.479 7.665) 7.684 18.139 ( 4.135 -1.725 -0.582) 4.518 18.323 ( -5.555 -2.792 -1.478) 6.390 ======================= Grid point 60 (21/39) ======================= q-point: (-0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -1.747 14.251 5.576) 15.402 1.012 ( -5.252 4.525 -9.516) 11.773 1.141 ( 1.037 3.142 10.439) 10.951 1.399 ( -0.337 4.223 0.484) 4.264 1.503 ( 3.365 2.360 -2.606) 4.867 1.618 ( 0.496 -0.963 4.222) 4.358 1.809 ( -6.533 -3.763 -3.420) 8.278 1.986 ( 2.061 -3.998 -1.198) 4.655 2.215 ( -0.825 3.848 1.745) 4.305 2.506 ( -1.006 -0.004 -0.521) 1.133 2.566 ( 1.719 -1.082 -0.590) 2.115 2.635 ( 2.172 -4.228 1.909) 5.122 3.722 ( 1.892 -0.694 3.685) 4.200 3.853 ( -1.397 -2.371 3.708) 4.618 3.960 ( 2.342 -5.543 1.467) 6.194 4.138 ( -2.842 -1.860 -3.350) 4.771 4.150 ( 3.035 0.413 0.538) 3.110 4.199 ( -0.426 0.039 0.142) 0.451 4.429 ( 0.948 0.888 0.009) 1.299 4.520 ( -0.141 -4.981 -2.026) 5.379 4.942 ( 0.854 1.814 3.183) 3.762 5.024 ( -0.639 11.738 -4.192) 12.481 5.233 ( -0.426 4.745 2.352) 5.313 5.737 ( -16.028 -0.226 -0.674) 16.044 6.092 ( 16.026 -0.249 -0.003) 16.028 6.213 ( -2.491 3.024 2.386) 4.587 6.379 ( 0.675 0.213 -0.296) 0.767 6.647 ( 0.148 -10.297 -0.241) 10.301 7.059 ( 0.022 -0.180 2.033) 2.041 7.070 ( 0.046 -0.008 2.439) 2.440 7.239 ( 0.762 -1.148 -0.488) 1.462 7.312 ( 0.356 -0.545 -2.083) 2.183 7.517 ( 0.544 0.064 0.322) 0.635 7.640 ( 0.441 -3.449 0.536) 3.518 7.777 ( -0.304 2.531 0.022) 2.549 8.058 ( -0.107 0.280 -2.727) 2.743 8.417 ( 1.279 5.410 -6.367) 8.453 8.631 ( -1.720 -1.566 -0.931) 2.506 8.717 ( 0.136 0.424 4.623) 4.645 8.863 ( -0.666 1.409 -0.375) 1.603 11.114 ( -0.455 2.166 0.061) 2.214 11.217 ( -0.804 0.221 0.134) 0.845 12.895 ( 0.169 -0.204 0.644) 0.696 13.133 ( -0.790 1.061 -4.036) 4.247 15.637 ( -0.177 0.201 -0.360) 0.449 15.650 ( 0.091 0.013 -0.194) 0.214 16.905 ( -0.459 1.259 2.792) 3.097 17.089 ( 0.147 1.024 -0.422) 1.117 17.170 ( -0.803 -1.545 -2.635) 3.158 17.256 ( -0.501 2.198 -4.740) 5.248 17.850 ( -0.252 1.422 4.473) 4.700 17.905 ( 1.032 1.025 7.096) 7.243 18.137 ( -4.276 -1.827 -0.573) 4.686 18.324 ( 5.553 -2.770 -1.489) 6.381 ======================= Grid point 61 (22/39) ======================= q-point: (-0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -9.406 8.479 4.549) 13.456 0.846 ( -8.326 9.083 3.655) 12.853 1.168 ( -0.076 2.925 7.439) 7.994 1.374 ( -1.895 4.270 -0.625) 4.714 1.490 ( -6.309 2.107 0.751) 6.694 1.634 ( -1.147 -0.743 0.370) 1.416 1.688 ( -1.263 -0.715 1.494) 2.083 2.026 ( 2.868 -4.910 -2.683) 6.287 2.223 ( 0.783 2.995 1.623) 3.495 2.478 ( -1.350 0.319 0.058) 1.389 2.614 ( 2.358 -1.112 -0.381) 2.635 2.704 ( 4.282 -4.093 -1.226) 6.049 3.797 ( 5.138 -2.001 5.333) 7.671 3.866 ( 2.910 -1.215 1.386) 3.445 4.040 ( 4.420 -6.427 0.681) 7.830 4.069 ( -2.304 -2.553 -3.172) 4.678 4.167 ( -0.724 1.310 1.011) 1.806 4.227 ( 2.223 0.034 -0.780) 2.356 4.461 ( 2.239 0.769 -0.477) 2.415 4.526 ( 0.495 -4.911 -2.289) 5.441 4.950 ( -0.274 1.302 2.633) 2.950 5.011 ( -0.541 9.919 -3.051) 10.392 5.204 ( -2.270 7.205 2.535) 7.968 5.401 ( -16.665 -0.217 -0.590) 16.677 6.139 ( -3.911 2.587 3.719) 5.985 6.394 ( 2.235 -0.123 -1.698) 2.809 6.408 ( 12.510 -0.353 -0.076) 12.516 6.651 ( 0.245 -10.286 -0.406) 10.296 7.059 ( -0.009 0.035 0.813) 0.814 7.070 ( -0.104 -0.203 2.227) 2.239 7.265 ( 1.470 -0.468 -1.106) 1.898 7.319 ( 0.199 -0.589 -1.739) 1.846 7.541 ( 1.982 -0.582 2.841) 3.513 7.657 ( 1.079 -2.817 0.039) 3.017 7.764 ( -0.927 2.154 0.340) 2.369 8.054 ( -0.232 0.242 -2.878) 2.898 8.445 ( 0.937 4.898 -5.650) 7.536 8.591 ( -1.693 -1.919 -2.354) 3.477 8.718 ( -0.120 0.529 4.297) 4.331 8.834 ( -2.244 1.677 -0.715) 2.891 11.104 ( -0.537 1.977 0.240) 2.063 11.183 ( -2.187 0.395 -0.212) 2.232 12.899 ( 0.191 -0.256 0.614) 0.692 13.105 ( -1.878 1.297 -5.254) 5.728 15.632 ( -0.203 -0.035 -0.024) 0.208 15.653 ( 0.104 0.016 -0.320) 0.337 16.888 ( -1.058 1.079 2.738) 3.127 17.096 ( 0.542 1.364 -0.832) 1.687 17.144 ( -1.600 -1.414 -2.631) 3.388 17.234 ( -1.664 2.056 -4.966) 5.626 17.852 ( 0.349 1.313 3.468) 3.724 17.913 ( -1.126 0.531 4.138) 4.321 18.083 ( 1.033 -2.400 7.916) 8.336 18.454 ( 6.249 -3.325 -1.618) 7.261 ======================= Grid point 65 (23/39) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 5.783 8.082 1.079) 9.996 1.014 ( 7.629 7.794 0.287) 10.910 1.256 ( 3.865 1.222 1.798) 4.434 1.462 ( 3.037 2.558 1.600) 4.281 1.504 ( -0.705 10.967 3.424) 11.511 1.590 ( -2.163 -0.127 2.105) 3.020 1.756 ( 5.633 -4.824 -3.110) 8.042 1.929 ( -4.243 -3.086 -3.545) 6.332 2.289 ( 3.302 1.296 3.382) 4.901 2.486 ( 0.331 0.620 -0.108) 0.711 2.584 ( -2.899 -1.866 0.026) 3.448 2.592 ( -4.946 -5.006 -0.523) 7.057 3.747 ( -2.440 -2.096 3.153) 4.504 3.852 ( -0.932 -3.829 -0.100) 3.942 3.922 ( -4.115 -5.385 2.895) 7.370 4.029 ( -0.555 3.143 -0.963) 3.334 4.182 ( -0.046 0.518 0.142) 0.539 4.215 ( -0.698 -2.255 -0.568) 2.427 4.450 ( -1.562 0.010 -0.865) 1.785 4.479 ( -0.313 -2.357 -1.213) 2.669 4.958 ( 0.029 1.362 3.092) 3.378 5.154 ( 3.730 1.466 -3.445) 5.285 5.400 ( 2.248 13.956 -1.191) 14.186 5.446 ( 12.872 2.765 1.618) 13.265 6.212 ( 4.179 4.150 2.887) 6.559 6.380 ( -10.481 -4.883 -0.136) 11.564 6.391 ( -2.784 -3.546 -0.777) 4.575 6.405 ( -1.968 -5.911 -0.346) 6.239 7.058 ( -0.158 -0.299 1.276) 1.320 7.067 ( 0.001 0.131 2.380) 2.384 7.244 ( -1.703 -2.043 -0.289) 2.676 7.298 ( -0.940 -0.442 -2.059) 2.306 7.528 ( -0.681 -0.581 1.800) 2.011 7.604 ( -2.191 -2.197 -0.526) 3.147 7.801 ( 1.399 1.432 0.051) 2.003 8.058 ( 0.124 0.152 -4.791) 4.795 8.502 ( 0.728 4.255 -2.171) 4.832 8.597 ( 2.105 -1.563 -2.600) 3.692 8.722 ( -0.166 -0.031 4.307) 4.310 8.871 ( 1.640 1.612 -1.753) 2.892 11.156 ( 2.499 1.016 0.324) 2.717 11.190 ( 0.389 1.734 -0.271) 1.797 12.893 ( -0.300 -0.163 1.381) 1.423 13.140 ( 1.738 1.431 -4.959) 5.446 15.635 ( 0.296 0.329 -0.092) 0.452 15.653 ( 0.023 -0.003 -0.544) 0.545 16.915 ( 1.344 1.344 2.805) 3.388 17.122 ( -0.592 1.333 -1.291) 1.948 17.127 ( 1.249 -0.913 -1.499) 2.154 17.273 ( 1.663 1.797 -5.106) 5.662 17.879 ( 1.184 0.237 5.775) 5.900 17.933 ( 0.880 2.241 1.259) 2.717 18.045 ( -0.287 -0.725 4.672) 4.736 18.361 ( -5.471 -5.446 -1.777) 7.922 ======================= Grid point 66 (24/39) ======================= q-point: ( 0.43 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 3.960 4.776 -1.740) 6.444 1.160 ( 3.726 7.088 -1.167) 8.092 1.302 ( 1.092 5.813 0.562) 5.941 1.444 ( -1.848 2.273 -0.431) 2.961 1.515 ( 2.192 6.417 4.856) 8.341 1.587 ( 0.805 -0.170 -0.335) 0.889 1.825 ( -1.728 -4.319 -3.232) 5.664 1.877 ( 0.911 -2.799 -2.200) 3.675 2.331 ( -0.359 3.675 3.323) 4.967 2.478 ( -1.116 -5.554 -0.274) 5.672 2.506 ( -0.055 -0.674 -0.052) 0.679 2.556 ( -1.296 -2.034 0.443) 2.452 3.707 ( -1.258 -0.458 2.805) 3.108 3.812 ( -1.539 -6.612 1.911) 7.053 3.879 ( -1.287 0.443 2.307) 2.679 4.065 ( 3.674 0.474 0.545) 3.744 4.162 ( -1.866 -0.804 -1.091) 2.306 4.207 ( -0.386 -1.091 -0.710) 1.358 4.433 ( -0.108 0.228 -0.488) 0.549 4.464 ( -1.035 -2.238 -0.944) 2.640 4.962 ( 0.434 1.568 3.127) 3.525 5.189 ( 0.223 2.389 -3.576) 4.307 5.425 ( 1.005 14.913 0.024) 14.947 5.756 ( 15.688 0.088 -0.045) 15.688 6.065 ( -15.703 0.004 -1.024) 15.736 6.294 ( 2.764 4.233 1.942) 5.416 6.383 ( -0.213 -8.393 -0.192) 8.398 6.393 ( -0.701 -5.093 0.278) 5.148 7.052 ( -0.283 -0.616 1.925) 2.041 7.069 ( 0.125 0.090 2.525) 2.529 7.209 ( -1.201 -1.948 0.338) 2.313 7.287 ( -0.185 -1.170 -2.349) 2.631 7.516 ( -0.293 0.033 0.277) 0.405 7.573 ( -0.785 -2.947 -0.219) 3.057 7.820 ( 0.463 1.621 -0.413) 1.736 8.060 ( 0.074 -0.002 -5.401) 5.401 8.513 ( 0.703 5.443 -2.812) 6.167 8.631 ( 0.587 -0.799 -1.326) 1.656 8.715 ( -0.315 -0.465 4.503) 4.537 8.894 ( 0.528 1.276 -1.712) 2.200 11.177 ( -0.137 2.656 0.076) 2.660 11.213 ( 1.306 0.154 0.046) 1.316 12.889 ( -0.062 -0.218 1.681) 1.696 13.166 ( 0.665 1.653 -4.549) 4.886 15.642 ( 0.365 0.376 -0.428) 0.677 15.652 ( -0.145 0.100 -0.574) 0.600 16.937 ( 0.601 1.605 2.908) 3.376 17.112 ( -0.215 1.168 -0.858) 1.465 17.146 ( 0.464 -1.048 -1.521) 1.905 17.298 ( 0.688 1.859 -5.107) 5.478 17.901 ( 0.723 1.610 5.048) 5.348 17.926 ( -0.759 3.133 3.337) 4.640 18.093 ( 3.750 -2.545 0.011) 4.532 18.245 ( -5.110 -4.648 -1.215) 7.014 ======================= Grid point 67 (25/39) ======================= q-point: (-0.43 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -2.938 3.349 2.882) 5.306 1.134 ( -4.068 7.099 -5.061) 9.620 1.275 ( -1.840 5.868 -0.221) 6.154 1.482 ( 1.365 2.307 -0.159) 2.685 1.586 ( -0.297 -1.773 0.770) 1.955 1.611 ( 7.346 7.676 0.156) 10.626 1.727 ( -7.706 -3.424 -0.681) 8.460 1.896 ( 0.586 -4.139 -0.402) 4.199 2.303 ( -0.843 4.236 0.806) 4.394 2.501 ( 1.087 -4.226 0.867) 4.449 2.509 ( 1.024 -2.002 0.905) 2.425 2.551 ( 1.159 -1.981 -0.110) 2.298 3.706 ( 1.331 -0.731 3.214) 3.555 3.808 ( 0.869 -4.937 1.775) 5.318 3.863 ( 0.419 0.446 2.626) 2.696 4.103 ( -3.723 -1.419 -1.987) 4.452 4.149 ( 3.935 -0.481 0.284) 3.974 4.195 ( -0.622 -0.406 -0.521) 0.907 4.442 ( 0.814 0.086 -0.466) 0.941 4.452 ( 0.116 -1.804 -0.868) 2.006 4.970 ( 0.076 0.934 3.538) 3.660 5.179 ( -0.952 3.404 -4.121) 5.429 5.438 ( 0.274 14.036 0.937) 14.070 5.740 ( -15.709 0.467 -1.090) 15.754 6.083 ( 15.603 -0.509 -0.290) 15.614 6.294 ( -2.790 4.381 2.035) 5.579 6.383 ( 0.123 -10.559 -0.430) 10.568 6.389 ( 0.504 -3.195 0.037) 3.235 7.051 ( 0.223 -0.577 1.821) 1.924 7.070 ( -0.074 0.047 2.649) 2.650 7.207 ( 1.093 -1.854 0.188) 2.160 7.289 ( 0.345 -1.334 -2.262) 2.649 7.518 ( 0.365 0.010 0.044) 0.368 7.572 ( 0.756 -2.967 0.011) 3.061 7.820 ( -0.445 1.597 -0.317) 1.688 8.061 ( -0.055 -0.014 -5.566) 5.566 8.532 ( 0.822 5.017 -3.274) 6.047 8.611 ( -2.175 -0.323 -1.225) 2.517 8.716 ( 0.366 -0.508 4.676) 4.717 8.894 ( -0.544 1.292 -1.484) 2.041 11.169 ( -0.508 2.811 0.085) 2.858 11.220 ( -0.713 0.063 0.064) 0.718 12.890 ( 0.116 -0.284 1.705) 1.732 13.164 ( -0.789 1.800 -4.561) 4.967 15.643 ( -0.363 0.361 -0.478) 0.701 15.652 ( 0.146 0.111 -0.518) 0.550 16.937 ( -0.600 1.606 2.911) 3.379 17.113 ( 0.327 1.177 -0.749) 1.433 17.144 ( -0.667 -0.941 -1.587) 1.962 17.299 ( -0.640 1.793 -5.129) 5.471 17.890 ( -0.895 2.263 4.594) 5.199 17.940 ( 1.172 2.507 3.821) 4.718 18.089 ( -3.964 -2.568 0.000) 4.723 18.245 ( 5.084 -4.654 -1.229) 7.001 ======================= Grid point 73 (26/39) ======================= q-point: ( 0.43 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 2.639 3.040 3.696) 5.465 1.279 ( 4.981 4.502 -2.148) 7.049 1.342 ( 2.532 0.674 -9.788) 10.132 1.463 ( -4.738 -2.111 -0.894) 5.264 1.536 ( -0.737 -0.846 -4.143) 4.292 1.707 ( 1.236 6.072 4.133) 7.448 1.746 ( 2.954 -2.670 2.866) 4.906 1.829 ( -1.855 -1.383 -0.686) 2.413 2.368 ( -0.067 -2.498 0.030) 2.499 2.393 ( -1.531 0.852 0.957) 1.996 2.506 ( 0.074 0.277 0.754) 0.807 2.521 ( -1.051 -1.302 0.405) 1.721 3.696 ( -0.352 -0.743 3.078) 3.186 3.715 ( -2.575 -2.183 2.837) 4.409 3.917 ( 2.385 2.041 1.053) 3.311 4.091 ( 0.789 2.098 0.085) 2.243 4.132 ( -1.335 -2.255 0.717) 2.717 4.183 ( -0.611 -0.752 -2.792) 2.955 4.431 ( -0.296 -0.227 -0.296) 0.476 4.435 ( -0.615 -0.707 -0.407) 1.022 4.983 ( 0.371 0.448 3.239) 3.290 5.216 ( 0.643 0.568 -2.833) 2.960 5.713 ( 6.766 7.847 -0.001) 10.361 5.782 ( 8.788 7.191 -1.485) 11.452 6.050 ( -8.845 -6.724 -0.789) 11.138 6.101 ( -6.638 -8.110 -1.318) 10.563 6.371 ( 2.538 2.548 1.454) 3.879 6.397 ( 0.091 0.055 0.888) 0.895 7.037 ( -0.583 -0.601 2.041) 2.206 7.072 ( 0.073 0.087 2.596) 2.598 7.173 ( -1.078 -1.100 0.931) 1.800 7.268 ( -0.542 -0.516 -2.426) 2.539 7.517 ( -0.124 -0.007 -0.209) 0.243 7.528 ( -1.057 -1.164 -0.456) 1.637 7.842 ( 0.498 0.501 -0.937) 1.173 8.060 ( -0.014 -0.008 -6.820) 6.820 8.603 ( 1.304 2.588 -1.650) 3.334 8.620 ( 1.239 -0.117 -1.970) 2.330 8.700 ( -0.876 -0.808 4.545) 4.698 8.911 ( 0.373 0.370 -1.570) 1.656 11.214 ( 1.193 0.503 0.099) 1.298 11.219 ( 0.005 0.688 0.016) 0.688 12.886 ( -0.106 -0.097 2.270) 2.274 13.195 ( 0.895 0.875 -4.765) 4.927 15.650 ( 0.273 0.300 -0.685) 0.795 15.653 ( -0.003 -0.029 -0.764) 0.765 16.963 ( 0.740 0.741 3.071) 3.245 17.131 ( -0.177 0.384 -1.073) 1.153 17.131 ( 0.322 -0.252 -0.942) 1.027 17.326 ( 0.709 0.715 -5.278) 5.373 17.933 ( 1.523 1.330 3.788) 4.294 17.998 ( 1.754 2.275 1.298) 3.152 18.053 ( 0.516 0.116 0.830) 0.985 18.143 ( -4.816 -4.744 -0.429) 6.774 ======================= Grid point 98 (27/39) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -0.000 0.000 16.502) 16.502 0.750 ( 0.000 0.000 16.502) 16.502 1.122 ( 0.000 -0.000 -11.973) 11.973 1.122 ( 0.000 0.000 -11.973) 11.973 1.607 ( 0.000 -0.000 -0.417) 0.417 1.607 ( -0.000 0.000 -0.417) 0.417 1.725 ( 0.000 0.000 34.389) 34.389 2.214 ( 0.000 -0.000 -0.050) 0.050 2.214 ( 0.000 0.000 -0.050) 0.050 2.270 ( 0.000 0.000 -16.728) 16.728 2.679 ( -0.000 0.000 -1.197) 1.197 2.696 ( 0.000 0.000 -4.486) 4.486 4.049 ( 0.000 -0.000 1.730) 1.730 4.049 ( 0.000 -0.000 1.730) 1.730 4.116 ( 0.000 0.000 1.657) 1.657 4.167 ( -0.000 0.000 -3.213) 3.213 4.287 ( -0.000 0.000 1.089) 1.089 4.321 ( -0.000 0.000 -2.260) 2.260 4.501 ( -0.000 0.000 -2.293) 2.293 4.501 ( 0.000 0.000 -2.293) 2.293 4.858 ( 0.000 0.000 0.355) 0.355 4.869 ( -0.000 0.000 -0.655) 0.655 5.017 ( 0.000 -0.000 2.061) 2.061 5.017 ( 0.000 -0.000 2.061) 2.061 6.163 ( 0.000 0.000 7.443) 7.443 6.311 ( -0.000 0.000 -6.501) 6.501 6.757 ( 0.000 0.000 0.349) 0.349 6.771 ( 0.000 0.000 -0.923) 0.923 7.058 ( -0.000 0.000 0.124) 0.124 7.058 ( -0.000 0.000 0.124) 0.124 7.264 ( -0.000 0.000 -0.806) 0.806 7.264 ( 0.000 0.000 -0.806) 0.806 7.671 ( 0.000 -0.000 -0.908) 0.908 7.671 ( 0.000 0.000 -0.908) 0.908 8.043 ( -0.000 0.000 -0.179) 0.179 8.043 ( 0.000 0.000 -0.179) 0.179 8.234 ( 0.000 0.000 0.970) 0.970 8.290 ( -0.000 0.000 -4.403) 4.403 8.751 ( 0.000 0.000 1.171) 1.171 8.752 ( -0.000 0.000 1.248) 1.248 11.078 ( -0.000 0.000 1.072) 1.072 11.102 ( -0.000 0.000 -1.257) 1.257 12.905 ( 0.000 0.000 -0.064) 0.064 12.905 ( 0.000 0.000 -0.064) 0.064 15.642 ( -0.000 0.000 0.393) 0.393 15.650 ( 0.000 0.000 -0.394) 0.394 16.930 ( -0.000 0.000 4.984) 4.984 17.043 ( -0.000 0.000 -5.678) 5.678 17.064 ( 0.000 -0.000 -0.891) 0.891 17.064 ( 0.000 0.000 -0.891) 0.891 17.860 ( 0.000 0.000 0.550) 0.550 17.860 ( -0.000 0.000 0.550) 0.550 18.640 ( 0.000 0.000 0.659) 0.659 18.649 ( 0.000 0.000 -0.172) 0.172 ======================= Grid point 99 (28/39) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 1.950 -3.693 15.839) 16.381 0.835 ( 3.598 2.131 15.232) 15.795 1.119 ( 0.996 -0.699 -12.368) 12.428 1.158 ( 3.956 1.864 -11.300) 12.117 1.561 ( -2.673 -1.061 7.375) 7.916 1.615 ( 0.903 0.671 -1.431) 1.820 1.781 ( 3.076 -0.448 20.085) 20.324 2.125 ( -3.536 1.334 -5.101) 6.349 2.200 ( -1.135 -0.767 -0.127) 1.376 2.382 ( 5.745 0.009 -5.564) 7.998 2.662 ( -1.633 0.386 -0.945) 1.926 2.692 ( -0.187 -0.560 -4.239) 4.280 3.959 ( -4.912 0.808 -0.626) 5.017 4.047 ( -1.573 -2.858 0.108) 3.264 4.105 ( -3.463 1.509 2.756) 4.676 4.178 ( -3.982 1.497 1.559) 4.530 4.197 ( -0.001 -0.381 -0.284) 0.475 4.248 ( -4.965 0.129 -2.013) 5.359 4.482 ( -1.566 -1.417 -0.563) 2.185 4.529 ( 1.296 1.559 -3.144) 3.741 4.850 ( -0.913 1.792 -0.208) 2.021 4.923 ( 2.446 -3.803 0.354) 4.535 5.082 ( 4.982 -1.316 1.952) 5.510 5.125 ( 11.386 2.607 0.913) 11.717 6.176 ( 1.272 -0.088 6.943) 7.059 6.316 ( 0.593 0.151 -5.917) 5.948 6.655 ( -9.506 -0.146 -0.094) 9.507 6.762 ( -0.193 0.049 -0.312) 0.371 7.063 ( 0.526 0.080 0.237) 0.583 7.067 ( 0.894 -0.058 0.022) 0.896 7.268 ( 0.274 -0.582 -0.904) 1.109 7.273 ( 0.369 0.521 -0.749) 0.984 7.653 ( -1.900 0.168 -0.611) 2.003 7.681 ( 0.800 -0.283 -0.865) 1.212 7.878 ( -8.171 -0.219 4.177) 9.179 8.045 ( 0.179 0.621 -0.136) 0.661 8.248 ( -1.953 -0.569 -4.575) 5.007 8.444 ( 10.016 0.437 -2.879) 10.431 8.756 ( 0.407 -0.430 1.363) 1.486 8.771 ( 1.957 0.271 1.021) 2.224 11.086 ( 0.419 0.272 0.651) 0.821 11.118 ( 1.826 -0.254 -0.782) 2.002 12.903 ( -0.124 -0.053 -0.043) 0.141 12.944 ( 3.305 0.076 -1.213) 3.521 15.639 ( -0.298 0.018 0.321) 0.439 15.649 ( -0.071 -0.022 -0.331) 0.339 16.938 ( 0.728 -0.001 4.950) 5.003 17.047 ( 0.422 -0.040 -4.521) 4.540 17.074 ( 0.866 -0.074 -1.787) 1.987 17.083 ( 1.644 0.122 -1.317) 2.110 17.868 ( 0.845 0.061 0.993) 1.306 17.883 ( 2.202 -0.053 0.301) 2.223 18.521 ( -9.835 -0.020 4.999) 11.033 18.584 ( -5.831 0.009 -1.694) 6.072 ======================= Grid point 100 (29/39) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -4.830 -3.837 2.148) 6.532 0.839 ( 2.064 -1.418 11.787) 12.050 1.178 ( 4.067 -0.742 -9.180) 10.068 1.302 ( 9.033 5.253 0.030) 10.450 1.515 ( -2.039 -1.544 7.403) 7.832 1.646 ( 1.926 1.047 -5.302) 5.737 1.799 ( -1.076 -1.019 8.486) 8.615 2.054 ( -5.407 -4.445 -3.034) 7.629 2.208 ( 2.545 5.183 1.580) 5.987 2.467 ( 2.364 -0.239 -0.615) 2.454 2.616 ( -2.576 0.598 -0.609) 2.714 2.696 ( 0.672 -1.575 -1.646) 2.376 3.902 ( -5.591 -1.748 2.301) 6.294 3.929 ( -0.164 1.391 -1.361) 1.953 4.075 ( -1.085 0.414 3.453) 3.643 4.131 ( -2.099 2.882 -1.393) 3.828 4.154 ( -1.311 -0.818 -0.395) 1.595 4.207 ( -0.995 -0.609 -0.366) 1.222 4.449 ( -1.467 -0.622 0.640) 1.717 4.542 ( 0.059 1.339 -3.500) 3.748 4.830 ( -0.996 1.133 -0.542) 1.603 4.946 ( 0.378 -3.626 1.082) 3.803 5.176 ( 3.703 -0.606 1.470) 4.030 5.422 ( 15.750 1.567 0.354) 15.832 6.208 ( 1.461 -0.468 4.589) 4.838 6.338 ( 1.552 0.693 -3.373) 3.778 6.407 ( -14.080 -0.576 0.016) 14.092 6.759 ( -0.048 0.069 -0.198) 0.215 7.079 ( 1.030 0.187 0.850) 1.349 7.091 ( 1.251 -0.103 0.193) 1.270 7.266 ( -0.636 0.701 -0.277) 0.987 7.272 ( -0.302 -0.895 -1.353) 1.650 7.591 ( -3.746 -0.082 0.716) 3.815 7.697 ( 0.648 -0.197 -0.831) 1.072 7.769 ( -2.897 -0.298 3.258) 4.370 8.049 ( 0.124 1.177 -0.093) 1.187 8.212 ( -1.115 -0.810 -5.059) 5.244 8.583 ( 3.887 0.789 -1.962) 4.425 8.766 ( 0.514 -0.538 1.655) 1.815 8.823 ( 2.508 -0.045 0.468) 2.552 11.091 ( 0.136 0.434 0.107) 0.467 11.171 ( 2.797 -0.384 -0.123) 2.826 12.900 ( -0.177 -0.096 -0.005) 0.201 13.014 ( 2.994 0.179 -2.093) 3.657 15.633 ( -0.247 0.030 0.045) 0.253 15.648 ( 0.012 -0.045 -0.148) 0.155 16.956 ( 0.896 -0.003 4.789) 4.872 17.060 ( 0.721 -0.085 -2.520) 2.622 17.093 ( 0.855 -0.073 -3.285) 3.395 17.121 ( 1.791 0.195 -1.788) 2.538 17.893 ( 1.528 0.084 2.146) 2.636 17.947 ( 3.955 -0.031 -0.032) 3.955 18.312 ( -9.257 -0.084 8.002) 12.237 18.437 ( -7.718 0.018 -3.898) 8.646 ======================= Grid point 101 (30/39) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -3.649 -1.669 -9.706) 10.503 0.885 ( 1.433 -1.419 10.516) 10.708 1.271 ( 3.996 -0.045 -5.779) 7.026 1.466 ( -0.690 -0.373 0.821) 1.135 1.476 ( 4.547 2.702 13.632) 14.622 1.674 ( 0.068 2.104 -3.200) 3.830 1.791 ( 2.162 -0.841 0.721) 2.429 1.906 ( -7.747 -4.213 -6.538) 10.978 2.255 ( 1.222 2.827 2.278) 3.831 2.490 ( 0.297 -0.107 -0.445) 0.545 2.572 ( -1.263 0.096 -0.095) 1.270 2.713 ( 0.672 -0.923 1.350) 1.768 3.802 ( -2.488 -0.331 2.340) 3.432 3.978 ( 1.076 -0.310 -0.904) 1.439 4.050 ( 0.213 1.760 5.885) 6.146 4.129 ( 1.155 -0.829 -0.531) 1.517 4.146 ( 0.245 1.542 -0.966) 1.836 4.178 ( -1.620 -0.886 -1.659) 2.483 4.423 ( -0.886 -0.168 0.311) 0.954 4.539 ( -0.197 0.569 -3.136) 3.194 4.813 ( -0.494 0.359 -0.820) 1.022 4.948 ( -0.073 -1.575 1.200) 1.982 5.228 ( 1.290 -0.136 1.190) 1.760 5.749 ( 15.923 1.075 0.179) 15.960 6.087 ( -16.106 -1.101 0.060) 16.144 6.231 ( 0.403 -0.162 1.724) 1.778 6.371 ( 1.103 0.480 -0.401) 1.268 6.759 ( 0.010 0.043 -0.102) 0.111 7.102 ( 0.994 0.320 1.647) 1.950 7.110 ( 0.400 -0.276 1.132) 1.232 7.253 ( -0.439 0.391 0.020) 0.588 7.263 ( -0.431 -0.535 -1.848) 1.971 7.526 ( -1.944 -0.078 0.344) 1.976 7.707 ( 0.262 0.181 -0.806) 0.867 7.734 ( -0.754 -0.401 1.510) 1.735 8.050 ( 0.025 0.638 -0.099) 0.646 8.203 ( -0.028 -0.393 -4.469) 4.486 8.630 ( 0.999 0.392 -1.108) 1.543 8.775 ( 0.228 -0.238 1.873) 1.902 8.857 ( 0.766 -0.090 0.304) 0.829 11.093 ( 0.047 0.190 0.011) 0.196 11.216 ( 1.257 -0.165 0.107) 1.273 12.897 ( -0.087 -0.052 0.020) 0.103 13.057 ( 1.074 0.105 -2.011) 2.282 15.630 ( -0.059 0.012 -0.138) 0.151 15.649 ( 0.013 -0.022 -0.043) 0.049 16.970 ( 0.389 -0.002 4.552) 4.568 17.072 ( 0.407 -0.052 -0.388) 0.565 17.105 ( 0.289 -0.014 -4.991) 4.999 17.148 ( 0.734 0.092 -1.896) 2.035 17.925 ( 1.177 0.043 3.202) 3.412 18.035 ( 3.969 0.062 2.797) 4.856 18.165 ( -4.715 -0.147 2.939) 5.558 18.299 ( -4.604 0.031 -3.550) 5.814 ======================= Grid point 106 (31/39) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.436 5.097 15.741) 16.552 0.913 ( 3.662 4.366 12.102) 13.376 1.122 ( 0.854 1.427 -12.498) 12.608 1.199 ( 7.669 2.471 -9.979) 12.826 1.556 ( -1.735 0.917 7.124) 7.389 1.622 ( 1.376 -0.327 -0.322) 1.450 1.785 ( -0.236 1.268 14.467) 14.524 2.023 ( -5.096 -5.715 -6.394) 9.976 2.278 ( 3.582 2.176 4.575) 6.205 2.411 ( 2.648 3.070 -5.253) 6.635 2.642 ( -1.257 -2.184 -1.484) 2.924 2.684 ( -1.649 -0.066 -3.309) 3.697 3.921 ( -3.342 -5.681 -1.882) 6.855 3.972 ( -4.460 0.536 0.120) 4.494 4.081 ( -3.446 -6.587 5.538) 9.270 4.168 ( -3.767 -5.324 -2.239) 6.895 4.186 ( 1.089 0.247 1.483) 1.857 4.215 ( -0.676 0.646 -1.447) 1.723 4.465 ( -2.224 -0.039 -1.419) 2.639 4.506 ( 0.112 -2.403 -1.380) 2.773 4.899 ( 2.623 0.728 -0.855) 2.853 5.034 ( 4.484 9.809 0.498) 10.797 5.084 ( 0.069 4.839 1.572) 5.089 5.184 ( 9.762 2.999 0.890) 10.251 6.191 ( 1.258 1.574 6.368) 6.679 6.323 ( 0.957 0.437 -5.255) 5.359 6.647 ( -7.811 -2.132 0.070) 8.097 6.655 ( -2.366 -7.666 -0.295) 8.028 7.067 ( 0.455 0.318 0.167) 0.579 7.075 ( 0.691 0.739 0.233) 1.038 7.262 ( -0.291 -0.256 -0.864) 0.947 7.288 ( 0.375 0.493 -0.734) 0.960 7.653 ( -0.389 -2.213 0.000) 2.247 7.660 ( -2.086 0.066 -0.698) 2.201 7.846 ( -3.167 -2.624 6.798) 7.945 7.977 ( -1.177 -2.263 -5.202) 5.794 8.377 ( 1.550 4.122 0.260) 4.411 8.440 ( 5.268 2.422 -5.620) 8.075 8.767 ( 0.160 1.400 1.362) 1.960 8.782 ( 1.667 0.934 0.733) 2.047 11.103 ( 1.716 0.565 0.786) 1.971 11.127 ( 0.634 1.735 -0.881) 2.047 12.918 ( 0.413 0.633 1.230) 1.444 12.959 ( 2.076 1.784 -2.977) 4.045 15.638 ( -0.126 -0.185 0.391) 0.451 15.646 ( -0.178 -0.107 -0.421) 0.469 16.947 ( 0.850 0.852 4.936) 5.081 17.053 ( 0.467 0.567 -4.357) 4.419 17.081 ( 0.677 0.754 -0.746) 1.258 17.101 ( 1.543 1.339 -2.596) 3.304 17.889 ( 1.985 0.621 0.833) 2.241 17.890 ( 0.698 2.030 0.595) 2.227 18.433 ( -7.492 -7.435 7.091) 12.716 18.528 ( -5.118 -5.134 -2.755) 7.755 ======================= Grid point 107 (32/39) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -4.495 3.562 0.921) 5.809 0.953 ( 3.875 8.773 10.445) 14.180 1.184 ( 4.406 1.591 -9.819) 10.879 1.401 ( 8.989 4.422 0.711) 10.043 1.516 ( -1.815 2.161 9.442) 9.855 1.664 ( 3.247 -0.146 -5.002) 5.966 1.757 ( -3.042 -2.262 7.287) 8.214 1.916 ( -5.396 -6.336 -6.527) 10.577 2.345 ( 2.334 5.489 5.566) 8.158 2.462 ( 1.898 -0.090 -1.576) 2.469 2.613 ( -2.440 -1.055 -0.086) 2.660 2.635 ( -1.405 -3.656 -2.955) 4.906 3.834 ( -4.091 -3.733 0.676) 5.580 3.935 ( 0.481 -0.871 -1.193) 1.553 4.031 ( -0.673 -3.781 3.320) 5.076 4.080 ( -3.605 -5.048 -0.140) 6.205 4.183 ( -0.939 1.035 0.841) 1.631 4.210 ( -0.604 0.547 -1.288) 1.524 4.436 ( -0.918 -0.385 0.035) 0.996 4.503 ( -0.414 -2.966 -1.935) 3.565 4.928 ( 1.032 1.537 -0.203) 1.862 5.019 ( -2.198 13.170 -0.864) 13.380 5.179 ( 4.963 1.512 1.686) 5.455 5.449 ( 14.606 0.958 0.506) 14.646 6.223 ( 1.534 1.933 3.608) 4.371 6.354 ( 1.749 0.675 -2.310) 2.975 6.390 ( -14.450 -0.847 -0.124) 14.475 6.648 ( -0.216 -9.723 0.065) 9.725 7.082 ( 0.934 0.049 0.345) 0.997 7.094 ( 0.985 0.383 1.031) 1.476 7.257 ( -0.293 -0.713 -1.247) 1.466 7.277 ( -1.177 0.027 -0.320) 1.220 7.587 ( -3.849 -0.398 0.746) 3.941 7.652 ( -0.228 -3.123 0.027) 3.131 7.794 ( -1.491 1.878 2.729) 3.633 7.986 ( 1.005 -3.749 -3.659) 5.334 8.340 ( -1.988 8.648 -1.151) 8.948 8.572 ( 4.525 -1.805 -2.813) 5.625 8.773 ( 0.420 1.107 1.491) 1.904 8.823 ( 1.951 0.176 0.207) 1.969 11.123 ( 0.165 2.456 0.181) 2.468 11.165 ( 2.793 -0.075 -0.209) 2.802 12.916 ( -0.278 1.367 1.135) 1.798 13.016 ( 2.769 0.142 -3.204) 4.237 15.634 ( -0.199 0.068 0.146) 0.256 15.645 ( 0.024 -0.242 -0.312) 0.396 16.968 ( 1.045 1.131 4.822) 5.062 17.065 ( 0.715 0.624 -2.518) 2.691 17.098 ( 0.833 0.513 -2.345) 2.541 17.135 ( 1.586 1.043 -2.736) 3.330 17.911 ( 1.215 1.544 1.556) 2.507 17.948 ( 3.715 0.150 0.573) 3.762 18.267 ( -7.610 -3.831 7.907) 11.624 18.397 ( -6.924 -3.688 -4.124) 8.863 ======================= Grid point 108 (33/39) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -0.510 5.169 -8.923) 10.324 1.050 ( 4.178 13.121 9.926) 16.975 1.286 ( 4.525 1.432 -6.381) 7.953 1.462 ( -1.663 0.512 2.550) 3.087 1.518 ( -0.411 1.576 11.234) 11.352 1.657 ( -4.652 -4.539 2.059) 6.817 1.780 ( 7.799 1.289 -6.836) 10.451 1.822 ( -3.571 -3.509 -5.092) 7.141 2.333 ( -3.417 3.866 2.675) 5.812 2.488 ( 0.632 -0.031 -0.416) 0.757 2.565 ( -1.102 -0.883 0.210) 1.428 2.644 ( 1.489 -5.337 0.441) 5.558 3.778 ( -1.123 -1.710 1.796) 2.722 3.942 ( 0.404 -3.416 -0.410) 3.464 4.010 ( -2.377 -3.901 4.235) 6.229 4.088 ( 3.412 -2.726 0.023) 4.367 4.147 ( -2.441 0.055 -0.375) 2.470 4.197 ( -0.343 0.969 -1.282) 1.643 4.422 ( -0.381 0.031 0.022) 0.383 4.490 ( -0.721 -2.900 -1.667) 3.422 4.959 ( 1.828 2.640 0.869) 3.327 4.977 ( -1.511 10.629 -1.839) 10.893 5.252 ( 2.101 3.367 1.185) 4.142 5.762 ( 15.705 0.111 0.332) 15.709 6.060 ( -16.218 -1.103 -0.274) 16.258 6.259 ( 1.006 2.689 1.400) 3.195 6.380 ( 0.340 0.432 -0.041) 0.551 6.645 ( -0.136 -10.069 0.035) 10.070 7.101 ( 0.590 -0.394 1.275) 1.459 7.109 ( 0.505 0.213 1.480) 1.578 7.244 ( -0.848 -0.875 0.188) 1.233 7.260 ( -0.030 -0.374 -1.756) 1.796 7.524 ( -1.753 -0.160 0.157) 1.767 7.648 ( -0.147 -3.579 0.237) 3.590 7.780 ( -0.109 2.514 0.596) 2.586 7.998 ( 0.013 -3.412 -2.621) 4.302 8.316 ( -0.345 8.233 -1.960) 8.470 8.623 ( 0.759 -0.960 -1.228) 1.734 8.782 ( 0.458 0.832 1.851) 2.081 8.852 ( 0.817 -0.238 -0.214) 0.877 11.121 ( -0.242 2.407 0.008) 2.420 11.213 ( 1.504 -0.045 0.082) 1.507 12.912 ( -0.048 1.360 0.928) 1.647 13.056 ( 0.932 -0.108 -2.818) 2.970 15.631 ( -0.070 0.119 -0.164) 0.214 15.646 ( 0.061 -0.221 -0.136) 0.266 16.985 ( 0.457 1.360 4.598) 4.817 17.079 ( 0.487 0.639 -0.468) 0.930 17.110 ( 0.270 0.387 -3.763) 3.793 17.158 ( 0.550 0.825 -3.028) 3.186 17.935 ( 0.897 0.969 2.685) 2.992 18.031 ( 3.708 -0.394 3.178) 4.899 18.144 ( -3.925 -1.718 2.383) 4.903 18.272 ( -4.269 -2.569 -3.321) 5.987 ======================= Grid point 109 (34/39) ======================= q-point: (-0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 5.141 7.093 -8.269) 12.046 1.076 ( -2.513 10.598 11.480) 15.825 1.301 ( -2.402 3.874 -6.728) 8.127 1.397 ( -8.023 -2.407 3.652) 9.138 1.490 ( 3.449 1.139 4.745) 5.976 1.640 ( 0.873 -0.828 -3.976) 4.154 1.765 ( -1.359 -3.330 1.029) 3.741 1.944 ( 6.524 -0.818 -2.281) 6.959 2.252 ( -3.109 2.418 1.217) 4.123 2.494 ( -0.008 0.436 -0.386) 0.582 2.562 ( 0.632 -0.893 0.007) 1.094 2.675 ( 1.118 -4.475 1.429) 4.829 3.792 ( 2.724 -1.162 2.203) 3.691 3.950 ( -3.584 -3.423 5.046) 7.073 3.978 ( 2.924 -3.826 0.446) 4.836 4.054 ( -4.007 -3.489 -4.518) 6.974 4.167 ( 2.272 0.207 1.015) 2.497 4.195 ( 0.102 0.758 -0.565) 0.951 4.427 ( 0.950 0.197 -0.147) 0.981 4.478 ( -0.340 -2.898 -1.416) 3.244 4.942 ( -1.209 8.022 -1.952) 8.344 5.012 ( 2.369 4.181 1.751) 5.114 5.268 ( -0.455 4.856 0.933) 4.966 5.725 ( -16.034 -0.940 -0.347) 16.065 6.095 ( 16.190 -0.290 0.168) 16.194 6.267 ( -0.465 3.098 2.238) 3.850 6.364 ( -1.563 0.040 -0.970) 1.840 6.643 ( -0.076 -10.286 -0.117) 10.287 7.096 ( -0.781 -0.217 1.704) 1.887 7.112 ( -0.459 -0.030 0.683) 0.823 7.237 ( 0.211 -1.016 0.183) 1.054 7.271 ( 0.898 -0.241 -1.401) 1.681 7.526 ( 1.949 -0.098 0.411) 1.994 7.649 ( 0.245 -3.542 0.211) 3.557 7.785 ( 0.594 2.583 0.839) 2.780 7.987 ( -0.935 -3.344 -3.162) 4.696 8.322 ( 0.839 8.236 -2.445) 8.632 8.611 ( -1.829 -1.234 -0.703) 2.315 8.789 ( 0.114 0.879 1.999) 2.187 8.855 ( -0.628 -0.190 -0.327) 0.734 11.115 ( -0.353 2.204 0.040) 2.232 11.219 ( -0.965 0.159 0.085) 0.981 12.914 ( 0.216 1.432 0.926) 1.719 13.053 ( -1.220 -0.196 -2.797) 3.058 15.630 ( 0.033 0.107 -0.183) 0.215 15.647 ( -0.001 -0.205 -0.110) 0.233 16.985 ( -0.453 1.358 4.586) 4.804 17.081 ( -0.351 0.700 -0.700) 1.050 17.110 ( -0.259 0.327 -2.995) 3.024 17.156 ( -0.752 0.819 -3.542) 3.713 17.934 ( -1.009 0.950 3.063) 3.362 18.029 ( -3.598 -0.494 2.189) 4.240 18.149 ( 3.982 -1.543 3.280) 5.385 18.271 ( 4.238 -2.620 -3.595) 6.144 ======================= Grid point 110 (35/39) ======================= q-point: (-0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 2.424 5.567 2.157) 6.443 0.980 ( -4.557 3.123 10.591) 11.945 1.220 ( -7.168 0.332 -0.442) 7.189 1.257 ( -3.096 8.405 -10.283) 13.637 1.555 ( 2.099 1.799 4.656) 5.415 1.629 ( -1.536 -0.616 -2.116) 2.687 1.787 ( 2.193 -2.334 5.446) 6.318 1.984 ( -1.556 -6.737 -0.831) 6.964 2.256 ( 2.812 5.748 1.236) 6.517 2.476 ( -2.156 0.680 -0.287) 2.279 2.592 ( 2.246 -1.553 -1.251) 3.004 2.685 ( -0.042 -2.827 -0.518) 2.874 3.872 ( -0.872 -3.476 0.667) 3.645 3.904 ( 6.866 -1.542 2.311) 7.406 3.999 ( -1.419 -4.193 -1.446) 4.657 4.063 ( 4.873 -3.515 0.212) 6.012 4.189 ( 0.047 1.620 0.827) 1.820 4.211 ( 1.055 -0.341 -0.583) 1.253 4.454 ( 1.415 -0.148 0.007) 1.422 4.476 ( 0.186 -2.795 -2.008) 3.447 4.920 ( -1.066 5.228 -1.801) 5.631 5.049 ( 1.132 5.327 2.425) 5.962 5.239 ( -2.239 6.879 0.886) 7.288 5.392 ( -16.541 -1.079 -0.305) 16.578 6.236 ( -2.338 1.993 5.240) 6.074 6.335 ( -0.902 0.663 -4.016) 4.169 6.410 ( 13.852 -0.288 0.147) 13.856 6.643 ( 0.158 -10.250 -0.227) 10.253 7.079 ( -0.788 0.159 1.020) 1.299 7.094 ( -1.050 0.262 -0.004) 1.082 7.250 ( 0.828 -0.777 -0.348) 1.188 7.288 ( 0.505 -0.000 -0.954) 1.079 7.589 ( 3.564 -0.400 1.179) 3.775 7.657 ( 0.430 -3.209 -0.117) 3.240 7.803 ( 1.272 1.962 3.605) 4.297 7.968 ( -0.652 -3.407 -4.813) 5.933 8.353 ( 2.175 8.867 -2.599) 9.493 8.549 ( -4.381 -2.169 -1.288) 5.055 8.786 ( -0.417 0.993 1.996) 2.268 8.823 ( -2.364 0.141 -0.376) 2.397 11.108 ( -0.251 2.050 0.162) 2.072 11.179 ( -2.684 0.350 -0.133) 2.710 12.919 ( 0.229 1.443 1.148) 1.859 13.011 ( -2.649 0.082 -3.182) 4.141 15.633 ( 0.200 0.056 0.077) 0.221 15.646 ( -0.038 -0.233 -0.234) 0.332 16.968 ( -1.047 1.129 4.817) 5.057 17.068 ( -0.791 0.627 -3.135) 3.294 17.099 ( -0.805 0.432 -0.658) 1.126 17.131 ( -1.502 1.128 -3.784) 4.225 17.908 ( -1.228 1.493 2.050) 2.818 17.949 ( -3.592 0.188 -0.017) 3.597 18.269 ( 7.445 -3.811 8.166) 11.689 18.396 ( 6.963 -3.694 -4.269) 8.964 ======================= Grid point 114 (36/39) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -4.326 8.596 -0.254) 9.627 1.028 ( 8.340 -1.840 0.427) 8.551 1.275 ( 3.848 5.986 0.379) 7.126 1.488 ( 8.339 3.637 -0.250) 9.101 1.580 ( 0.911 0.015 2.651) 2.803 1.615 ( -1.420 -0.681 1.305) 2.045 1.714 ( -2.629 -3.377 -1.386) 4.499 1.866 ( -4.549 2.160 -1.532) 5.264 2.367 ( 4.819 -2.989 3.209) 6.516 2.487 ( -0.255 2.035 0.359) 2.082 2.560 ( -1.671 -2.336 -1.977) 3.487 2.590 ( -5.155 -1.707 0.177) 5.433 3.802 ( -3.033 0.950 1.694) 3.601 3.862 ( -1.813 -5.219 0.663) 5.565 3.964 ( 0.248 -2.264 0.273) 2.294 4.005 ( -1.234 -1.629 -0.327) 2.070 4.193 ( -1.062 -0.006 0.655) 1.248 4.204 ( -0.422 -1.086 -0.443) 1.246 4.435 ( -0.958 0.144 -0.429) 1.059 4.455 ( -0.284 -1.683 -0.834) 1.900 4.980 ( 1.653 2.963 -0.580) 3.442 5.126 ( 1.363 -0.522 0.341) 1.499 5.388 ( 1.671 15.151 0.076) 15.243 5.463 ( 12.864 0.755 0.074) 12.886 6.281 ( 2.197 3.398 3.168) 5.139 6.366 ( 1.864 0.365 -1.701) 2.550 6.377 ( -14.481 -0.672 -0.168) 14.498 6.399 ( -0.848 -13.528 -0.072) 13.555 7.086 ( 0.475 0.343 1.096) 1.243 7.103 ( 0.526 0.471 0.696) 0.992 7.235 ( -0.669 -1.309 -0.537) 1.565 7.267 ( -1.656 -0.830 -0.599) 1.947 7.570 ( -2.113 -1.761 1.693) 3.230 7.591 ( -2.067 -2.093 -0.630) 3.009 7.826 ( 0.132 0.819 3.083) 3.193 7.935 ( -0.122 -1.090 -6.418) 6.511 8.486 ( 0.897 4.055 0.700) 4.212 8.532 ( 3.360 -0.503 -3.157) 4.638 8.795 ( 0.046 0.648 2.671) 2.749 8.837 ( 1.048 1.200 -1.534) 2.212 11.163 ( 2.767 0.448 0.311) 2.820 11.183 ( 0.161 2.431 -0.269) 2.451 12.940 ( 0.385 0.677 3.312) 3.402 13.029 ( 1.646 1.236 -5.178) 5.572 15.634 ( 0.060 -0.021 0.127) 0.143 15.641 ( -0.146 -0.042 -0.506) 0.529 16.997 ( 1.446 1.446 4.872) 5.284 17.082 ( 0.715 0.895 -2.554) 2.799 17.110 ( 0.554 0.501 -0.073) 0.751 17.159 ( 1.315 1.137 -4.885) 5.185 17.953 ( 2.134 1.182 1.063) 2.661 17.957 ( 1.273 2.066 1.166) 2.692 18.178 ( -4.444 -4.193 7.010) 9.298 18.300 ( -5.248 -5.315 -4.339) 8.638 ======================= Grid point 115 (37/39) ======================= q-point: ( 0.43 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 1.350 9.567 -6.202) 11.481 1.201 ( 6.171 0.083 0.949) 6.244 1.339 ( 1.091 2.058 4.559) 5.120 1.461 ( -5.154 -0.793 -2.467) 5.769 1.570 ( -1.283 1.047 1.253) 2.077 1.613 ( 1.038 2.737 3.428) 4.507 1.761 ( -1.389 -0.295 -1.551) 2.103 1.811 ( 4.078 0.724 -3.831) 5.642 2.393 ( -4.983 1.781 1.931) 5.633 2.475 ( 2.787 -3.737 -0.075) 4.662 2.516 ( -0.622 -2.151 1.061) 2.478 2.554 ( -0.419 -1.739 -0.688) 1.916 3.758 ( -1.109 0.126 1.547) 1.908 3.843 ( 0.150 -5.367 0.809) 5.430 3.948 ( -1.267 -1.369 3.605) 4.059 4.047 ( 3.047 -1.080 -2.274) 3.952 4.150 ( -2.687 0.033 0.209) 2.696 4.196 ( -0.178 -1.158 -0.373) 1.230 4.423 ( -0.154 0.099 -0.326) 0.374 4.447 ( -0.434 -1.372 -0.493) 1.521 5.018 ( 2.018 2.730 1.828) 3.856 5.116 ( -1.508 2.602 -2.663) 4.016 5.428 ( 1.855 13.040 0.225) 13.173 5.755 ( 15.128 -0.609 -0.026) 15.141 6.048 ( -16.270 -0.156 -0.507) 16.279 6.331 ( 1.823 3.820 1.185) 4.395 6.381 ( -0.374 -10.628 -0.040) 10.635 6.398 ( 0.108 -2.847 0.208) 2.856 7.094 ( 0.187 -0.343 1.715) 1.759 7.113 ( 0.315 0.083 0.967) 1.020 7.220 ( -0.827 -1.364 0.689) 1.738 7.241 ( -0.337 -1.244 -1.657) 2.099 7.520 ( -1.541 -0.226 -0.012) 1.557 7.574 ( -0.293 -3.407 0.295) 3.432 7.822 ( -0.108 1.469 1.029) 1.797 7.939 ( 0.089 -2.129 -5.078) 5.507 8.476 ( -0.307 6.569 -0.870) 6.634 8.598 ( 1.471 -1.272 -1.292) 2.335 8.796 ( 0.093 0.245 3.107) 3.118 8.855 ( 0.558 0.543 -1.945) 2.095 11.178 ( -0.283 2.718 0.041) 2.733 11.214 ( 1.512 0.083 0.037) 1.515 12.943 ( 0.041 1.286 3.328) 3.568 13.059 ( 0.841 0.554 -4.992) 5.092 15.634 ( -0.045 0.180 -0.253) 0.314 15.641 ( 0.058 -0.215 -0.354) 0.418 17.020 ( 0.659 1.872 4.820) 5.213 17.095 ( 0.497 0.831 -0.770) 1.237 17.117 ( 0.081 0.197 -1.130) 1.150 17.179 ( 0.497 1.015 -5.427) 5.543 17.966 ( 0.402 1.994 1.649) 2.618 18.022 ( 2.977 -0.440 3.134) 4.345 18.104 ( -2.374 -1.866 1.903) 3.569 18.202 ( -3.510 -3.969 -2.787) 5.987 ======================= Grid point 116 (38/39) ======================= q-point: (-0.43 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 5.073 9.600 -5.632) 12.231 1.114 ( -10.659 -2.723 1.452) 11.096 1.359 ( -0.928 0.750 4.280) 4.443 1.483 ( 4.782 1.966 -2.193) 5.617 1.543 ( -0.928 5.043 1.085) 5.241 1.644 ( 2.296 1.718 0.565) 2.923 1.681 ( -4.094 -1.767 -3.002) 5.375 1.901 ( 1.318 -2.824 0.480) 3.153 2.318 ( -0.414 3.314 0.449) 3.370 2.509 ( 0.076 0.662 0.115) 0.676 2.535 ( 0.896 -2.878 1.008) 3.178 2.552 ( 1.327 -5.301 0.135) 5.466 3.766 ( 2.156 -0.980 1.768) 2.956 3.855 ( -0.385 -5.466 2.014) 5.838 3.927 ( -0.032 0.264 3.625) 3.635 4.026 ( -3.207 -0.003 -4.747) 5.729 4.160 ( 2.588 -0.590 0.481) 2.697 4.196 ( 0.094 -1.040 0.229) 1.069 4.430 ( 0.790 0.001 -0.467) 0.917 4.439 ( -0.317 -1.115 -0.310) 1.200 5.032 ( -1.497 1.838 1.788) 2.969 5.103 ( 0.941 3.371 -2.345) 4.213 5.455 ( 0.688 12.393 0.503) 12.423 5.716 ( -15.712 0.082 -0.836) 15.734 6.081 ( 16.061 -0.857 0.054) 16.084 6.341 ( -1.370 3.642 2.246) 4.493 6.374 ( -0.185 -10.534 -0.393) 10.543 6.382 ( -1.031 -2.811 -0.803) 3.100 7.092 ( -0.248 -0.237 1.918) 1.949 7.112 ( -0.343 0.061 0.572) 0.670 7.214 ( 0.452 -1.082 0.316) 1.214 7.249 ( 0.799 -1.635 -1.099) 2.126 7.522 ( 1.719 -0.266 0.261) 1.759 7.574 ( 0.251 -3.513 0.131) 3.524 7.826 ( 0.399 1.239 1.379) 1.896 7.934 ( -0.482 -1.757 -5.542) 5.833 8.482 ( 0.916 6.591 -1.367) 6.793 8.587 ( -2.386 -0.969 -0.817) 2.702 8.799 ( 0.120 0.001 3.196) 3.198 8.857 ( -0.452 0.430 -1.992) 2.088 11.171 ( -0.394 2.820 0.053) 2.848 11.221 ( -0.854 0.004 0.040) 0.855 12.944 ( 0.080 1.185 3.441) 3.641 13.057 ( -1.013 0.715 -5.097) 5.246 15.634 ( 0.011 0.189 -0.290) 0.346 15.642 ( -0.014 -0.235 -0.314) 0.393 17.020 ( -0.661 1.869 4.799) 5.192 17.097 ( -0.413 0.781 -1.085) 1.399 17.116 ( -0.116 0.190 -0.501) 0.548 17.177 ( -0.567 1.102 -5.715) 5.848 17.965 ( -0.446 2.105 2.370) 3.202 18.018 ( -2.840 -0.466 1.577) 3.282 18.110 ( 2.290 -1.974 3.165) 4.377 18.200 ( 3.512 -3.959 -3.206) 6.188 ======================= Grid point 122 (39/39) ======================= q-point: ( 0.43 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 1.799 10.082 -2.819) 10.622 1.151 ( 7.692 -3.055 -5.301) 9.828 1.326 ( -5.053 -2.589 4.319) 7.134 1.430 ( -3.826 -3.076 -5.423) 7.315 1.543 ( -0.050 -0.479 7.073) 7.090 1.688 ( 1.888 2.605 -5.529) 6.397 1.791 ( 5.673 0.739 1.217) 5.849 1.837 ( -3.031 1.519 1.020) 3.541 2.374 ( 1.722 -2.720 0.390) 3.243 2.407 ( -4.619 -0.517 0.338) 4.660 2.521 ( -0.172 0.693 0.555) 0.905 2.528 ( 0.061 -0.860 0.171) 0.878 3.757 ( -0.121 -1.326 2.072) 2.463 3.767 ( -2.297 -0.845 1.571) 2.908 3.960 ( 1.602 1.557 3.307) 3.991 4.046 ( 1.943 1.260 -4.252) 4.842 4.147 ( -1.822 -0.972 0.579) 2.145 4.153 ( -1.347 -1.871 -0.084) 2.307 4.426 ( -0.271 0.108 -0.168) 0.336 4.428 ( -0.135 -0.527 -0.197) 0.579 5.057 ( 0.739 0.914 3.661) 3.845 5.142 ( 0.697 0.539 -3.857) 3.956 5.717 ( 4.169 11.333 0.401) 12.082 5.747 ( 11.237 2.934 -1.512) 11.712 6.045 ( -12.195 -4.033 0.417) 12.852 6.072 ( -4.531 -11.409 -1.297) 12.345 6.400 ( 1.790 2.276 1.016) 3.068 6.414 ( 1.043 0.513 0.467) 1.253 7.086 ( -0.314 -0.331 2.383) 2.427 7.114 ( 0.045 0.037 0.461) 0.464 7.197 ( -0.521 -0.647 1.110) 1.386 7.221 ( -0.726 -0.575 -1.561) 1.815 7.515 ( -0.888 -0.463 0.048) 1.002 7.519 ( -0.852 -1.251 -0.301) 1.543 7.836 ( 0.009 0.068 1.257) 1.258 7.915 ( -0.273 -0.346 -6.218) 6.234 8.572 ( 0.599 2.108 -0.910) 2.373 8.579 ( 1.495 -0.080 -1.479) 2.105 8.794 ( -0.242 -0.203 4.218) 4.229 8.866 ( 0.286 0.313 -2.792) 2.824 11.216 ( 1.279 0.234 0.070) 1.302 11.220 ( -0.095 0.949 0.001) 0.953 12.958 ( 0.255 0.279 4.788) 4.803 13.075 ( 0.692 0.658 -6.288) 6.360 15.637 ( 0.076 0.046 -0.392) 0.402 15.638 ( -0.069 -0.037 -0.505) 0.511 17.053 ( 1.013 1.009 5.355) 5.543 17.109 ( 0.346 0.450 -0.856) 1.027 17.116 ( -0.116 -0.210 -0.127) 0.271 17.195 ( 0.483 0.473 -6.759) 6.792 18.009 ( 0.472 0.870 2.438) 2.631 18.021 ( 2.068 1.404 0.864) 2.645 18.076 ( -1.126 -0.694 1.636) 2.104 18.121 ( -3.214 -3.378 -1.845) 5.014 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13230 10.0 48.555 48.555 78.984 -0.000 -0.000 0.000 3/13230 20.0 17.578 17.578 31.826 -0.000 0.000 0.000 3/13230 30.0 10.346 10.346 19.233 -0.000 0.000 0.000 3/13230 40.0 7.305 7.305 13.456 -0.000 0.000 0.000 3/13230 50.0 5.648 5.648 10.194 -0.000 0.000 0.000 3/13230 60.0 4.615 4.615 8.135 -0.000 0.000 0.000 3/13230 70.0 3.911 3.911 6.739 -0.000 0.000 0.000 3/13230 80.0 3.400 3.400 5.741 -0.000 0.000 0.000 3/13230 90.0 3.012 3.012 4.997 -0.000 0.000 0.000 3/13230 100.0 2.706 2.706 4.424 -0.000 0.000 0.000 3/13230 110.0 2.459 2.459 3.970 -0.000 0.000 0.000 3/13230 120.0 2.254 2.254 3.603 -0.000 0.000 0.000 3/13230 130.0 2.082 2.082 3.299 -0.000 0.000 0.000 3/13230 140.0 1.935 1.935 3.044 -0.000 0.000 0.000 3/13230 150.0 1.808 1.808 2.827 -0.000 0.000 0.000 3/13230 160.0 1.697 1.697 2.640 -0.000 0.000 0.000 3/13230 170.0 1.600 1.600 2.477 -0.000 0.000 0.000 3/13230 180.0 1.513 1.513 2.333 -0.000 0.000 0.000 3/13230 190.0 1.435 1.435 2.206 -0.000 0.000 0.000 3/13230 200.0 1.365 1.365 2.092 -0.000 0.000 0.000 3/13230 210.0 1.302 1.302 1.990 -0.000 0.000 0.000 3/13230 220.0 1.245 1.245 1.898 -0.000 0.000 0.000 3/13230 230.0 1.193 1.193 1.814 -0.000 0.000 0.000 3/13230 240.0 1.144 1.144 1.737 -0.000 0.000 0.000 3/13230 250.0 1.100 1.100 1.667 -0.000 0.000 0.000 3/13230 260.0 1.059 1.059 1.603 -0.000 0.000 0.000 3/13230 270.0 1.021 1.021 1.543 -0.000 0.000 0.000 3/13230 280.0 0.986 0.986 1.488 -0.000 0.000 0.000 3/13230 290.0 0.953 0.953 1.436 -0.000 0.000 0.000 3/13230 300.0 0.922 0.922 1.388 -0.000 0.000 0.000 3/13230 310.0 0.894 0.894 1.344 -0.000 0.000 0.000 3/13230 320.0 0.867 0.867 1.302 -0.000 0.000 0.000 3/13230 330.0 0.841 0.841 1.262 -0.000 0.000 0.000 3/13230 340.0 0.817 0.817 1.225 -0.000 0.000 0.000 3/13230 350.0 0.794 0.794 1.190 -0.000 0.000 0.000 3/13230 360.0 0.773 0.773 1.157 -0.000 0.000 0.000 3/13230 370.0 0.753 0.753 1.126 -0.000 0.000 0.000 3/13230 380.0 0.734 0.734 1.097 -0.000 0.000 0.000 3/13230 390.0 0.715 0.715 1.069 -0.000 0.000 0.000 3/13230 400.0 0.698 0.698 1.042 -0.000 0.000 0.000 3/13230 410.0 0.681 0.681 1.017 -0.000 0.000 0.000 3/13230 420.0 0.666 0.666 0.993 -0.000 0.000 0.000 3/13230 430.0 0.650 0.650 0.970 -0.000 0.000 0.000 3/13230 440.0 0.636 0.636 0.948 -0.000 0.000 0.000 3/13230 450.0 0.622 0.622 0.927 -0.000 0.000 0.000 3/13230 460.0 0.609 0.609 0.907 -0.000 0.000 0.000 3/13230 470.0 0.596 0.596 0.888 -0.000 0.000 0.000 3/13230 480.0 0.584 0.584 0.870 -0.000 0.000 0.000 3/13230 490.0 0.573 0.573 0.852 -0.000 0.000 0.000 3/13230 500.0 0.561 0.561 0.835 -0.000 0.000 0.000 3/13230 510.0 0.551 0.551 0.819 -0.000 0.000 0.000 3/13230 520.0 0.540 0.540 0.803 -0.000 0.000 0.000 3/13230 530.0 0.530 0.530 0.788 -0.000 0.000 0.000 3/13230 540.0 0.521 0.521 0.774 -0.000 0.000 0.000 3/13230 550.0 0.511 0.511 0.760 -0.000 0.000 0.000 3/13230 560.0 0.502 0.502 0.746 -0.000 0.000 0.000 3/13230 570.0 0.494 0.494 0.733 -0.000 0.000 0.000 3/13230 580.0 0.485 0.485 0.720 -0.000 0.000 0.000 3/13230 590.0 0.477 0.477 0.708 -0.000 0.000 0.000 3/13230 600.0 0.470 0.470 0.697 -0.000 0.000 0.000 3/13230 610.0 0.462 0.462 0.685 -0.000 0.000 0.000 3/13230 620.0 0.455 0.455 0.674 -0.000 0.000 0.000 3/13230 630.0 0.448 0.448 0.664 -0.000 0.000 0.000 3/13230 640.0 0.441 0.441 0.653 -0.000 0.000 0.000 3/13230 650.0 0.434 0.434 0.643 -0.000 0.000 0.000 3/13230 660.0 0.428 0.428 0.634 -0.000 0.000 0.000 3/13230 670.0 0.421 0.421 0.624 -0.000 0.000 0.000 3/13230 680.0 0.415 0.415 0.615 -0.000 0.000 0.000 3/13230 690.0 0.409 0.409 0.606 -0.000 0.000 0.000 3/13230 700.0 0.404 0.404 0.598 -0.000 0.000 0.000 3/13230 710.0 0.398 0.398 0.589 -0.000 0.000 0.000 3/13230 720.0 0.392 0.392 0.581 -0.000 0.000 0.000 3/13230 730.0 0.387 0.387 0.573 -0.000 0.000 0.000 3/13230 740.0 0.382 0.382 0.565 -0.000 0.000 0.000 3/13230 750.0 0.377 0.377 0.558 -0.000 0.000 0.000 3/13230 760.0 0.372 0.372 0.551 -0.000 0.000 0.000 3/13230 770.0 0.367 0.367 0.544 -0.000 0.000 0.000 3/13230 780.0 0.363 0.363 0.537 -0.000 0.000 0.000 3/13230 790.0 0.358 0.358 0.530 -0.000 0.000 0.000 3/13230 800.0 0.354 0.354 0.523 -0.000 0.000 0.000 3/13230 810.0 0.349 0.349 0.517 -0.000 0.000 0.000 3/13230 820.0 0.345 0.345 0.511 -0.000 0.000 0.000 3/13230 830.0 0.341 0.341 0.504 -0.000 0.000 0.000 3/13230 840.0 0.337 0.337 0.498 -0.000 0.000 0.000 3/13230 850.0 0.333 0.333 0.493 -0.000 0.000 0.000 3/13230 860.0 0.329 0.329 0.487 -0.000 0.000 0.000 3/13230 870.0 0.326 0.326 0.481 -0.000 0.000 0.000 3/13230 880.0 0.322 0.322 0.476 -0.000 0.000 0.000 3/13230 890.0 0.318 0.318 0.471 -0.000 0.000 0.000 3/13230 900.0 0.315 0.315 0.465 -0.000 0.000 0.000 3/13230 910.0 0.311 0.311 0.460 -0.000 0.000 0.000 3/13230 920.0 0.308 0.308 0.455 -0.000 0.000 0.000 3/13230 930.0 0.305 0.305 0.450 -0.000 0.000 0.000 3/13230 940.0 0.302 0.302 0.446 -0.000 0.000 0.000 3/13230 950.0 0.298 0.298 0.441 -0.000 0.000 0.000 3/13230 960.0 0.295 0.295 0.436 -0.000 0.000 0.000 3/13230 970.0 0.292 0.292 0.432 -0.000 0.000 0.000 3/13230 980.0 0.289 0.289 0.428 -0.000 0.000 0.000 3/13230 990.0 0.286 0.286 0.423 -0.000 0.000 0.000 3/13230 1000.0 0.284 0.284 0.419 -0.000 0.000 0.000 3/13230 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:27:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|