----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:47:48]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.882911920642952 0.000000000000000 0.000000000000000 b -3.941455960321476 6.826801979071977 0.000000000000000 c 0.000000000000000 0.000000000000000 19.781527720000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.33992616636139 15.999 2 O 0.66666666666667 0.33333333333333 0.83992616636138 15.999 3 O 0.66666666666667 0.33333333333333 0.66007383363862 15.999 4 O 0.33333333333333 0.66666666666667 0.16007383363861 15.999 *5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *7 Rb 0.33226995427312 0.16613497713656 0.58106806955729 85.468 8 Rb 0.33226995427312 0.16613497713656 0.91893193044271 85.468 9 Rb 0.83386502286344 0.16613497713656 0.91893193044271 85.468 10 Rb 0.16613497713656 0.83386502286344 0.41893193044271 85.468 11 Rb 0.66773004572688 0.83386502286344 0.41893193044271 85.468 12 Rb 0.16613497713656 0.33226995427312 0.08106806955729 85.468 13 Rb 0.83386502286344 0.16613497713656 0.58106806955729 85.468 14 Rb 0.83386502286344 0.66773004572688 0.91893193044271 85.468 15 Rb 0.83386502286344 0.66773004572688 0.58106806955729 85.468 *16 Rb 0.48224747056040 0.96449494112079 0.25000000000000 85.468 17 Rb 0.66773004572688 0.83386502286344 0.08106806955729 85.468 18 Rb 0.16613497713656 0.83386502286344 0.08106806955729 85.468 19 Rb 0.51775252943960 0.03550505887921 0.75000000000000 85.468 20 Rb 0.96449494112079 0.48224747056040 0.75000000000000 85.468 21 Rb 0.51775252943960 0.48224747056040 0.75000000000000 85.468 22 Rb 0.48224747056040 0.51775252943960 0.25000000000000 85.468 23 Rb 0.03550505887921 0.51775252943960 0.25000000000000 85.468 24 Rb 0.16613497713656 0.33226995427312 0.41893193044271 85.468 *25 I 0.33333333333333 0.66666666666667 0.58402502467992 126.904 26 I 0.66666666666667 0.33333333333333 0.08402502467992 126.904 27 I 0.66666666666667 0.33333333333333 0.41597497532008 126.904 28 I 0.33333333333333 0.66666666666667 0.91597497532008 126.904 *29 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 30 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.882911920642952 0.000000000000000 0.000000000000000 b -3.941455960321476 6.826801979071977 0.000000000000000 c 0.000000000000000 0.000000000000000 19.781527720000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.33992616636139 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.83992616636138 15.999 > 2 3 O 0.66666666666667 0.33333333333333 0.66007383363862 15.999 > 3 4 O 0.33333333333333 0.66666666666667 0.16007383363861 15.999 > 4 *5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 6 *7 Rb 0.33226995427312 0.16613497713656 0.58106806955729 85.468 > 7 8 Rb 0.33226995427312 0.16613497713656 0.91893193044271 85.468 > 8 9 Rb 0.83386502286344 0.16613497713656 0.91893193044271 85.468 > 9 10 Rb 0.16613497713656 0.83386502286344 0.41893193044271 85.468 > 10 11 Rb 0.66773004572688 0.83386502286344 0.41893193044271 85.468 > 11 12 Rb 0.16613497713656 0.33226995427312 0.08106806955729 85.468 > 12 13 Rb 0.83386502286344 0.16613497713656 0.58106806955729 85.468 > 13 14 Rb 0.83386502286344 0.66773004572688 0.91893193044271 85.468 > 14 15 Rb 0.83386502286344 0.66773004572688 0.58106806955729 85.468 > 15 *16 Rb 0.48224747056040 0.96449494112079 0.25000000000000 85.468 > 16 17 Rb 0.66773004572688 0.83386502286344 0.08106806955729 85.468 > 17 18 Rb 0.16613497713656 0.83386502286344 0.08106806955729 85.468 > 18 19 Rb 0.51775252943960 0.03550505887921 0.75000000000000 85.468 > 19 20 Rb 0.96449494112079 0.48224747056040 0.75000000000000 85.468 > 20 21 Rb 0.51775252943960 0.48224747056040 0.75000000000000 85.468 > 21 22 Rb 0.48224747056040 0.51775252943960 0.25000000000000 85.468 > 22 23 Rb 0.03550505887921 0.51775252943960 0.25000000000000 85.468 > 23 24 Rb 0.16613497713656 0.33226995427312 0.41893193044271 85.468 > 24 *25 I 0.33333333333333 0.66666666666667 0.58402502467992 126.904 > 25 26 I 0.66666666666667 0.33333333333333 0.08402502467992 126.904 > 26 27 I 0.66666666666667 0.33333333333333 0.41597497532008 126.904 > 27 28 I 0.33333333333333 0.66666666666667 0.91597497532008 126.904 > 28 *29 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 29 30 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.765823841285904 0.000000000000000 0.000000000000000 b -7.882911920642952 13.653603958143954 0.000000000000000 c 0.000000000000000 0.000000000000000 19.781527720000000 Atomic positions (fractional): *1 O 0.16666666666667 0.33333333333333 0.33992616636139 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.33992616636139 15.999 > 1 3 O 0.16666666666667 0.83333333333333 0.33992616636139 15.999 > 1 4 O 0.66666666666667 0.83333333333333 0.33992616636139 15.999 > 1 5 O 0.33333333333333 0.16666666666667 0.83992616636138 15.999 > 2 6 O 0.83333333333333 0.16666666666667 0.83992616636138 15.999 > 2 7 O 0.33333333333333 0.66666666666667 0.83992616636138 15.999 > 2 8 O 0.83333333333333 0.66666666666667 0.83992616636138 15.999 > 2 9 O 0.33333333333333 0.16666666666667 0.66007383363862 15.999 > 3 10 O 0.83333333333333 0.16666666666667 0.66007383363862 15.999 > 3 11 O 0.33333333333333 0.66666666666667 0.66007383363862 15.999 > 3 12 O 0.83333333333333 0.66666666666667 0.66007383363862 15.999 > 3 13 O 0.16666666666667 0.33333333333333 0.16007383363861 15.999 > 4 14 O 0.66666666666667 0.33333333333333 0.16007383363861 15.999 > 4 15 O 0.16666666666667 0.83333333333333 0.16007383363861 15.999 > 4 16 O 0.66666666666667 0.83333333333333 0.16007383363861 15.999 > 4 *17 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 5 18 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 5 19 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 5 20 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 5 21 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 6 22 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 6 23 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 6 24 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 *25 Rb 0.16613497713656 0.08306748856828 0.58106806955729 85.468 > 7 26 Rb 0.66613497713656 0.08306748856828 0.58106806955729 85.468 > 7 27 Rb 0.16613497713656 0.58306748856828 0.58106806955729 85.468 > 7 28 Rb 0.66613497713656 0.58306748856828 0.58106806955729 85.468 > 7 29 Rb 0.16613497713656 0.08306748856828 0.91893193044271 85.468 > 8 30 Rb 0.66613497713656 0.08306748856828 0.91893193044271 85.468 > 8 31 Rb 0.16613497713656 0.58306748856828 0.91893193044271 85.468 > 8 32 Rb 0.66613497713656 0.58306748856828 0.91893193044271 85.468 > 8 33 Rb 0.41693251143172 0.08306748856828 0.91893193044271 85.468 > 9 34 Rb 0.91693251143172 0.08306748856828 0.91893193044271 85.468 > 9 35 Rb 0.41693251143172 0.58306748856828 0.91893193044271 85.468 > 9 36 Rb 0.91693251143172 0.58306748856828 0.91893193044271 85.468 > 9 37 Rb 0.08306748856828 0.41693251143172 0.41893193044271 85.468 > 10 38 Rb 0.58306748856828 0.41693251143172 0.41893193044271 85.468 > 10 39 Rb 0.08306748856828 0.91693251143172 0.41893193044271 85.468 > 10 40 Rb 0.58306748856828 0.91693251143172 0.41893193044271 85.468 > 10 41 Rb 0.33386502286344 0.41693251143172 0.41893193044271 85.468 > 11 42 Rb 0.83386502286344 0.41693251143172 0.41893193044271 85.468 > 11 43 Rb 0.33386502286344 0.91693251143172 0.41893193044271 85.468 > 11 44 Rb 0.83386502286344 0.91693251143172 0.41893193044271 85.468 > 11 45 Rb 0.08306748856828 0.16613497713656 0.08106806955729 85.468 > 12 46 Rb 0.58306748856828 0.16613497713656 0.08106806955729 85.468 > 12 47 Rb 0.08306748856828 0.66613497713656 0.08106806955729 85.468 > 12 48 Rb 0.58306748856828 0.66613497713656 0.08106806955729 85.468 > 12 49 Rb 0.41693251143172 0.08306748856828 0.58106806955729 85.468 > 13 50 Rb 0.91693251143172 0.08306748856828 0.58106806955729 85.468 > 13 51 Rb 0.41693251143172 0.58306748856828 0.58106806955729 85.468 > 13 52 Rb 0.91693251143172 0.58306748856828 0.58106806955729 85.468 > 13 53 Rb 0.41693251143172 0.33386502286344 0.91893193044271 85.468 > 14 54 Rb 0.91693251143172 0.33386502286344 0.91893193044271 85.468 > 14 55 Rb 0.41693251143172 0.83386502286344 0.91893193044271 85.468 > 14 56 Rb 0.91693251143172 0.83386502286344 0.91893193044271 85.468 > 14 57 Rb 0.41693251143172 0.33386502286344 0.58106806955729 85.468 > 15 58 Rb 0.91693251143172 0.33386502286344 0.58106806955729 85.468 > 15 59 Rb 0.41693251143172 0.83386502286344 0.58106806955729 85.468 > 15 60 Rb 0.91693251143172 0.83386502286344 0.58106806955729 85.468 > 15 *61 Rb 0.24112373528020 0.48224747056040 0.25000000000000 85.468 > 16 62 Rb 0.74112373528020 0.48224747056040 0.25000000000000 85.468 > 16 63 Rb 0.24112373528020 0.98224747056040 0.25000000000000 85.468 > 16 64 Rb 0.74112373528020 0.98224747056040 0.25000000000000 85.468 > 16 65 Rb 0.33386502286344 0.41693251143172 0.08106806955729 85.468 > 17 66 Rb 0.83386502286344 0.41693251143172 0.08106806955729 85.468 > 17 67 Rb 0.33386502286344 0.91693251143172 0.08106806955729 85.468 > 17 68 Rb 0.83386502286344 0.91693251143172 0.08106806955729 85.468 > 17 69 Rb 0.08306748856828 0.41693251143172 0.08106806955729 85.468 > 18 70 Rb 0.58306748856828 0.41693251143172 0.08106806955729 85.468 > 18 71 Rb 0.08306748856828 0.91693251143172 0.08106806955729 85.468 > 18 72 Rb 0.58306748856828 0.91693251143172 0.08106806955729 85.468 > 18 73 Rb 0.25887626471980 0.01775252943960 0.75000000000000 85.468 > 19 74 Rb 0.75887626471980 0.01775252943960 0.75000000000000 85.468 > 19 75 Rb 0.25887626471980 0.51775252943960 0.75000000000000 85.468 > 19 76 Rb 0.75887626471980 0.51775252943960 0.75000000000000 85.468 > 19 77 Rb 0.48224747056040 0.24112373528020 0.75000000000000 85.468 > 20 78 Rb 0.98224747056040 0.24112373528020 0.75000000000000 85.468 > 20 79 Rb 0.48224747056040 0.74112373528020 0.75000000000000 85.468 > 20 80 Rb 0.98224747056040 0.74112373528020 0.75000000000000 85.468 > 20 81 Rb 0.25887626471980 0.24112373528020 0.75000000000000 85.468 > 21 82 Rb 0.75887626471980 0.24112373528020 0.75000000000000 85.468 > 21 83 Rb 0.25887626471980 0.74112373528020 0.75000000000000 85.468 > 21 84 Rb 0.75887626471980 0.74112373528020 0.75000000000000 85.468 > 21 85 Rb 0.24112373528020 0.25887626471980 0.25000000000000 85.468 > 22 86 Rb 0.74112373528020 0.25887626471980 0.25000000000000 85.468 > 22 87 Rb 0.24112373528020 0.75887626471980 0.25000000000000 85.468 > 22 88 Rb 0.74112373528020 0.75887626471980 0.25000000000000 85.468 > 22 89 Rb 0.01775252943960 0.25887626471980 0.25000000000000 85.468 > 23 90 Rb 0.51775252943960 0.25887626471980 0.25000000000000 85.468 > 23 91 Rb 0.01775252943960 0.75887626471980 0.25000000000000 85.468 > 23 92 Rb 0.51775252943960 0.75887626471980 0.25000000000000 85.468 > 23 93 Rb 0.08306748856828 0.16613497713656 0.41893193044271 85.468 > 24 94 Rb 0.58306748856828 0.16613497713656 0.41893193044271 85.468 > 24 95 Rb 0.08306748856828 0.66613497713656 0.41893193044271 85.468 > 24 96 Rb 0.58306748856828 0.66613497713656 0.41893193044271 85.468 > 24 *97 I 0.16666666666667 0.33333333333333 0.58402502467992 126.904 > 25 98 I 0.66666666666667 0.33333333333333 0.58402502467992 126.904 > 25 99 I 0.16666666666667 0.83333333333333 0.58402502467992 126.904 > 25 100 I 0.66666666666667 0.83333333333333 0.58402502467992 126.904 > 25 101 I 0.33333333333333 0.16666666666667 0.08402502467992 126.904 > 26 102 I 0.83333333333333 0.16666666666667 0.08402502467992 126.904 > 26 103 I 0.33333333333333 0.66666666666667 0.08402502467992 126.904 > 26 104 I 0.83333333333333 0.66666666666667 0.08402502467992 126.904 > 26 105 I 0.33333333333333 0.16666666666667 0.41597497532008 126.904 > 27 106 I 0.83333333333333 0.16666666666667 0.41597497532008 126.904 > 27 107 I 0.33333333333333 0.66666666666667 0.41597497532008 126.904 > 27 108 I 0.83333333333333 0.66666666666667 0.41597497532008 126.904 > 27 109 I 0.16666666666667 0.33333333333333 0.91597497532008 126.904 > 28 110 I 0.66666666666667 0.33333333333333 0.91597497532008 126.904 > 28 111 I 0.16666666666667 0.83333333333333 0.91597497532008 126.904 > 28 112 I 0.66666666666667 0.83333333333333 0.91597497532008 126.904 > 28 *113 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 29 114 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 29 115 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 29 116 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 29 117 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 30 118 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 30 119 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 30 120 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9489373 -0.0000000 0.0000000 0.0000000 3.9489373 0.0000000 0.0000000 0.0000000 4.5073496 -------------------------- Born effective charges -------------------------- 1 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 2 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 3 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 4 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 5 O -2.4302775 0.0000000 -0.0000000 0.0000000 -2.4302775 0.0000000 0.0000000 0.0000000 -2.5076527 6 O -2.4302775 0.0000000 -0.0000000 0.0000000 -2.4302775 0.0000000 0.0000000 0.0000000 -2.5076527 7 Rb 1.2585762 0.0794672 0.1092103 0.0794672 1.1668154 0.0630526 0.0967629 0.0558661 1.2578764 8 Rb 1.2585762 0.0794672 -0.1092103 0.0794672 1.1668154 -0.0630526 -0.0967629 -0.0558661 1.2578764 9 Rb 1.2585762 -0.0794672 0.1092103 -0.0794672 1.1668154 -0.0630526 0.0967629 -0.0558661 1.2578764 10 Rb 1.2585762 -0.0794672 -0.1092103 -0.0794672 1.1668154 0.0630526 -0.0967629 0.0558661 1.2578764 11 Rb 1.2585762 0.0794672 0.1092103 0.0794672 1.1668154 0.0630526 0.0967629 0.0558661 1.2578764 12 Rb 1.1209350 -0.0000000 -0.0000000 0.0000000 1.3044566 0.1261052 0.0000000 0.1117322 1.2578764 13 Rb 1.2585762 -0.0794672 -0.1092103 -0.0794672 1.1668154 0.0630526 -0.0967629 0.0558661 1.2578764 14 Rb 1.1209350 -0.0000000 -0.0000000 0.0000000 1.3044566 0.1261052 0.0000000 0.1117322 1.2578764 15 Rb 1.1209350 -0.0000000 0.0000000 0.0000000 1.3044566 -0.1261052 0.0000000 -0.1117322 1.2578764 16 Rb 0.9709804 -0.0000000 -0.0000000 0.0000000 1.2118953 0.0000000 0.0000000 0.0000000 1.2133703 17 Rb 1.2585762 0.0794672 -0.1092103 0.0794672 1.1668154 -0.0630526 -0.0967629 -0.0558661 1.2578764 18 Rb 1.2585762 -0.0794672 0.1092103 -0.0794672 1.1668154 -0.0630526 0.0967629 -0.0558661 1.2578764 19 Rb 0.9709804 -0.0000000 -0.0000000 0.0000000 1.2118953 0.0000000 0.0000000 0.0000000 1.2133703 20 Rb 1.1516666 0.1043192 -0.0000000 0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 21 Rb 1.1516666 -0.1043192 -0.0000000 -0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 22 Rb 1.1516666 -0.1043192 -0.0000000 -0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 23 Rb 1.1516666 0.1043192 -0.0000000 0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 24 Rb 1.1209350 -0.0000000 0.0000000 0.0000000 1.3044566 -0.1261052 0.0000000 -0.1117322 1.2578764 25 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 26 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 27 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 28 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 29 I -1.1769619 0.0000000 -0.0000000 0.0000000 -1.1769619 0.0000000 0.0000000 0.0000000 -1.1783275 30 I -1.1769619 0.0000000 -0.0000000 0.0000000 -1.1769619 0.0000000 0.0000000 0.0000000 -1.1783275 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 544 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 377 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 157 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (157, 151), data: True |-- (268, 266), data: True |-- (377, 369), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.770 Solver_block: 160 / 160 - Time: 0.494 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.283 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 544 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 377 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 157 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (157, 151), data: True |-- (268, 266), data: True |-- (377, 369), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 07:47:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:47:58]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.882911920642952 0.000000000000000 0.000000000000000 b -3.941455960321476 6.826801979071977 0.000000000000000 c 0.000000000000000 0.000000000000000 19.781527720000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.33992616636139 15.999 2 O 0.66666666666667 0.33333333333333 0.83992616636138 15.999 3 O 0.66666666666667 0.33333333333333 0.66007383363862 15.999 4 O 0.33333333333333 0.66666666666667 0.16007383363861 15.999 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 7 Rb 0.33226995427312 0.16613497713656 0.58106806955729 85.468 8 Rb 0.33226995427312 0.16613497713656 0.91893193044271 85.468 9 Rb 0.83386502286344 0.16613497713656 0.91893193044271 85.468 10 Rb 0.16613497713656 0.83386502286344 0.41893193044271 85.468 11 Rb 0.66773004572688 0.83386502286344 0.41893193044271 85.468 12 Rb 0.16613497713656 0.33226995427312 0.08106806955729 85.468 13 Rb 0.83386502286344 0.16613497713656 0.58106806955729 85.468 14 Rb 0.83386502286344 0.66773004572688 0.91893193044271 85.468 15 Rb 0.83386502286344 0.66773004572688 0.58106806955729 85.468 16 Rb 0.48224747056040 0.96449494112079 0.25000000000000 85.468 17 Rb 0.66773004572688 0.83386502286344 0.08106806955729 85.468 18 Rb 0.16613497713656 0.83386502286344 0.08106806955729 85.468 19 Rb 0.51775252943960 0.03550505887921 0.75000000000000 85.468 20 Rb 0.96449494112079 0.48224747056040 0.75000000000000 85.468 21 Rb 0.51775252943960 0.48224747056040 0.75000000000000 85.468 22 Rb 0.48224747056040 0.51775252943960 0.25000000000000 85.468 23 Rb 0.03550505887921 0.51775252943960 0.25000000000000 85.468 24 Rb 0.16613497713656 0.33226995427312 0.41893193044271 85.468 25 I 0.33333333333333 0.66666666666667 0.58402502467992 126.904 26 I 0.66666666666667 0.33333333333333 0.08402502467992 126.904 27 I 0.66666666666667 0.33333333333333 0.41597497532008 126.904 28 I 0.33333333333333 0.66666666666667 0.91597497532008 126.904 29 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 30 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.765823841285904 0.000000000000000 0.000000000000000 b -7.882911920642952 13.653603958143954 0.000000000000000 c 0.000000000000000 0.000000000000000 19.781527720000000 Atomic positions (fractional): 1 O 0.16666666666667 0.33333333333333 0.33992616636139 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.33992616636139 15.999 > 1 3 O 0.16666666666667 0.83333333333333 0.33992616636139 15.999 > 1 4 O 0.66666666666667 0.83333333333333 0.33992616636139 15.999 > 1 5 O 0.33333333333333 0.16666666666667 0.83992616636138 15.999 > 5 6 O 0.83333333333333 0.16666666666667 0.83992616636138 15.999 > 5 7 O 0.33333333333333 0.66666666666667 0.83992616636138 15.999 > 5 8 O 0.83333333333333 0.66666666666667 0.83992616636138 15.999 > 5 9 O 0.33333333333333 0.16666666666667 0.66007383363862 15.999 > 9 10 O 0.83333333333333 0.16666666666667 0.66007383363862 15.999 > 9 11 O 0.33333333333333 0.66666666666667 0.66007383363862 15.999 > 9 12 O 0.83333333333333 0.66666666666667 0.66007383363862 15.999 > 9 13 O 0.16666666666667 0.33333333333333 0.16007383363861 15.999 > 13 14 O 0.66666666666667 0.33333333333333 0.16007383363861 15.999 > 13 15 O 0.16666666666667 0.83333333333333 0.16007383363861 15.999 > 13 16 O 0.66666666666667 0.83333333333333 0.16007383363861 15.999 > 13 17 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 17 18 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 17 19 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 17 20 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 17 21 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 21 22 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 21 23 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 21 24 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 21 25 Rb 0.16613497713656 0.08306748856828 0.58106806955729 85.468 > 25 26 Rb 0.66613497713656 0.08306748856828 0.58106806955729 85.468 > 25 27 Rb 0.16613497713656 0.58306748856828 0.58106806955729 85.468 > 25 28 Rb 0.66613497713656 0.58306748856828 0.58106806955729 85.468 > 25 29 Rb 0.16613497713656 0.08306748856828 0.91893193044271 85.468 > 29 30 Rb 0.66613497713656 0.08306748856828 0.91893193044271 85.468 > 29 31 Rb 0.16613497713656 0.58306748856828 0.91893193044271 85.468 > 29 32 Rb 0.66613497713656 0.58306748856828 0.91893193044271 85.468 > 29 33 Rb 0.41693251143172 0.08306748856828 0.91893193044271 85.468 > 33 34 Rb 0.91693251143172 0.08306748856828 0.91893193044271 85.468 > 33 35 Rb 0.41693251143172 0.58306748856828 0.91893193044271 85.468 > 33 36 Rb 0.91693251143172 0.58306748856828 0.91893193044271 85.468 > 33 37 Rb 0.08306748856828 0.41693251143172 0.41893193044271 85.468 > 37 38 Rb 0.58306748856828 0.41693251143172 0.41893193044271 85.468 > 37 39 Rb 0.08306748856828 0.91693251143172 0.41893193044271 85.468 > 37 40 Rb 0.58306748856828 0.91693251143172 0.41893193044271 85.468 > 37 41 Rb 0.33386502286344 0.41693251143172 0.41893193044271 85.468 > 41 42 Rb 0.83386502286344 0.41693251143172 0.41893193044271 85.468 > 41 43 Rb 0.33386502286344 0.91693251143172 0.41893193044271 85.468 > 41 44 Rb 0.83386502286344 0.91693251143172 0.41893193044271 85.468 > 41 45 Rb 0.08306748856828 0.16613497713656 0.08106806955729 85.468 > 45 46 Rb 0.58306748856828 0.16613497713656 0.08106806955729 85.468 > 45 47 Rb 0.08306748856828 0.66613497713656 0.08106806955729 85.468 > 45 48 Rb 0.58306748856828 0.66613497713656 0.08106806955729 85.468 > 45 49 Rb 0.41693251143172 0.08306748856828 0.58106806955729 85.468 > 49 50 Rb 0.91693251143172 0.08306748856828 0.58106806955729 85.468 > 49 51 Rb 0.41693251143172 0.58306748856828 0.58106806955729 85.468 > 49 52 Rb 0.91693251143172 0.58306748856828 0.58106806955729 85.468 > 49 53 Rb 0.41693251143172 0.33386502286344 0.91893193044271 85.468 > 53 54 Rb 0.91693251143172 0.33386502286344 0.91893193044271 85.468 > 53 55 Rb 0.41693251143172 0.83386502286344 0.91893193044271 85.468 > 53 56 Rb 0.91693251143172 0.83386502286344 0.91893193044271 85.468 > 53 57 Rb 0.41693251143172 0.33386502286344 0.58106806955729 85.468 > 57 58 Rb 0.91693251143172 0.33386502286344 0.58106806955729 85.468 > 57 59 Rb 0.41693251143172 0.83386502286344 0.58106806955729 85.468 > 57 60 Rb 0.91693251143172 0.83386502286344 0.58106806955729 85.468 > 57 61 Rb 0.24112373528020 0.48224747056040 0.25000000000000 85.468 > 61 62 Rb 0.74112373528020 0.48224747056040 0.25000000000000 85.468 > 61 63 Rb 0.24112373528020 0.98224747056040 0.25000000000000 85.468 > 61 64 Rb 0.74112373528020 0.98224747056040 0.25000000000000 85.468 > 61 65 Rb 0.33386502286344 0.41693251143172 0.08106806955729 85.468 > 65 66 Rb 0.83386502286344 0.41693251143172 0.08106806955729 85.468 > 65 67 Rb 0.33386502286344 0.91693251143172 0.08106806955729 85.468 > 65 68 Rb 0.83386502286344 0.91693251143172 0.08106806955729 85.468 > 65 69 Rb 0.08306748856828 0.41693251143172 0.08106806955729 85.468 > 69 70 Rb 0.58306748856828 0.41693251143172 0.08106806955729 85.468 > 69 71 Rb 0.08306748856828 0.91693251143172 0.08106806955729 85.468 > 69 72 Rb 0.58306748856828 0.91693251143172 0.08106806955729 85.468 > 69 73 Rb 0.25887626471980 0.01775252943960 0.75000000000000 85.468 > 73 74 Rb 0.75887626471980 0.01775252943960 0.75000000000000 85.468 > 73 75 Rb 0.25887626471980 0.51775252943960 0.75000000000000 85.468 > 73 76 Rb 0.75887626471980 0.51775252943960 0.75000000000000 85.468 > 73 77 Rb 0.48224747056040 0.24112373528020 0.75000000000000 85.468 > 77 78 Rb 0.98224747056040 0.24112373528020 0.75000000000000 85.468 > 77 79 Rb 0.48224747056040 0.74112373528020 0.75000000000000 85.468 > 77 80 Rb 0.98224747056040 0.74112373528020 0.75000000000000 85.468 > 77 81 Rb 0.25887626471980 0.24112373528020 0.75000000000000 85.468 > 81 82 Rb 0.75887626471980 0.24112373528020 0.75000000000000 85.468 > 81 83 Rb 0.25887626471980 0.74112373528020 0.75000000000000 85.468 > 81 84 Rb 0.75887626471980 0.74112373528020 0.75000000000000 85.468 > 81 85 Rb 0.24112373528020 0.25887626471980 0.25000000000000 85.468 > 85 86 Rb 0.74112373528020 0.25887626471980 0.25000000000000 85.468 > 85 87 Rb 0.24112373528020 0.75887626471980 0.25000000000000 85.468 > 85 88 Rb 0.74112373528020 0.75887626471980 0.25000000000000 85.468 > 85 89 Rb 0.01775252943960 0.25887626471980 0.25000000000000 85.468 > 89 90 Rb 0.51775252943960 0.25887626471980 0.25000000000000 85.468 > 89 91 Rb 0.01775252943960 0.75887626471980 0.25000000000000 85.468 > 89 92 Rb 0.51775252943960 0.75887626471980 0.25000000000000 85.468 > 89 93 Rb 0.08306748856828 0.16613497713656 0.41893193044271 85.468 > 93 94 Rb 0.58306748856828 0.16613497713656 0.41893193044271 85.468 > 93 95 Rb 0.08306748856828 0.66613497713656 0.41893193044271 85.468 > 93 96 Rb 0.58306748856828 0.66613497713656 0.41893193044271 85.468 > 93 97 I 0.16666666666667 0.33333333333333 0.58402502467992 126.904 > 97 98 I 0.66666666666667 0.33333333333333 0.58402502467992 126.904 > 97 99 I 0.16666666666667 0.83333333333333 0.58402502467992 126.904 > 97 100 I 0.66666666666667 0.83333333333333 0.58402502467992 126.904 > 97 101 I 0.33333333333333 0.16666666666667 0.08402502467992 126.904 > 101 102 I 0.83333333333333 0.16666666666667 0.08402502467992 126.904 > 101 103 I 0.33333333333333 0.66666666666667 0.08402502467992 126.904 > 101 104 I 0.83333333333333 0.66666666666667 0.08402502467992 126.904 > 101 105 I 0.33333333333333 0.16666666666667 0.41597497532008 126.904 > 105 106 I 0.83333333333333 0.16666666666667 0.41597497532008 126.904 > 105 107 I 0.33333333333333 0.66666666666667 0.41597497532008 126.904 > 105 108 I 0.83333333333333 0.66666666666667 0.41597497532008 126.904 > 105 109 I 0.16666666666667 0.33333333333333 0.91597497532008 126.904 > 109 110 I 0.66666666666667 0.33333333333333 0.91597497532008 126.904 > 109 111 I 0.16666666666667 0.83333333333333 0.91597497532008 126.904 > 109 112 I 0.66666666666667 0.83333333333333 0.91597497532008 126.904 > 109 113 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 113 114 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 113 115 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 113 116 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 113 117 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 117 118 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 117 119 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 117 120 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9489373 -0.0000000 0.0000000 0.0000000 3.9489373 0.0000000 0.0000000 0.0000000 4.5073496 -------------------------- Born effective charges -------------------------- 1 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 2 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 3 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 4 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 5 O -2.4302775 0.0000000 -0.0000000 0.0000000 -2.4302775 0.0000000 0.0000000 0.0000000 -2.5076527 6 O -2.4302775 0.0000000 -0.0000000 0.0000000 -2.4302775 0.0000000 0.0000000 0.0000000 -2.5076527 7 Rb 1.2585762 0.0794672 0.1092103 0.0794672 1.1668154 0.0630526 0.0967629 0.0558661 1.2578764 8 Rb 1.2585762 0.0794672 -0.1092103 0.0794672 1.1668154 -0.0630526 -0.0967629 -0.0558661 1.2578764 9 Rb 1.2585762 -0.0794672 0.1092103 -0.0794672 1.1668154 -0.0630526 0.0967629 -0.0558661 1.2578764 10 Rb 1.2585762 -0.0794672 -0.1092103 -0.0794672 1.1668154 0.0630526 -0.0967629 0.0558661 1.2578764 11 Rb 1.2585762 0.0794672 0.1092103 0.0794672 1.1668154 0.0630526 0.0967629 0.0558661 1.2578764 12 Rb 1.1209350 -0.0000000 -0.0000000 0.0000000 1.3044566 0.1261052 0.0000000 0.1117322 1.2578764 13 Rb 1.2585762 -0.0794672 -0.1092103 -0.0794672 1.1668154 0.0630526 -0.0967629 0.0558661 1.2578764 14 Rb 1.1209350 -0.0000000 -0.0000000 0.0000000 1.3044566 0.1261052 0.0000000 0.1117322 1.2578764 15 Rb 1.1209350 -0.0000000 0.0000000 0.0000000 1.3044566 -0.1261052 0.0000000 -0.1117322 1.2578764 16 Rb 0.9709804 -0.0000000 -0.0000000 0.0000000 1.2118953 0.0000000 0.0000000 0.0000000 1.2133703 17 Rb 1.2585762 0.0794672 -0.1092103 0.0794672 1.1668154 -0.0630526 -0.0967629 -0.0558661 1.2578764 18 Rb 1.2585762 -0.0794672 0.1092103 -0.0794672 1.1668154 -0.0630526 0.0967629 -0.0558661 1.2578764 19 Rb 0.9709804 -0.0000000 -0.0000000 0.0000000 1.2118953 0.0000000 0.0000000 0.0000000 1.2133703 20 Rb 1.1516666 0.1043192 -0.0000000 0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 21 Rb 1.1516666 -0.1043192 -0.0000000 -0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 22 Rb 1.1516666 -0.1043192 -0.0000000 -0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 23 Rb 1.1516666 0.1043192 -0.0000000 0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 24 Rb 1.1209350 -0.0000000 0.0000000 0.0000000 1.3044566 -0.1261052 0.0000000 -0.1117322 1.2578764 25 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 26 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 27 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 28 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 29 I -1.1769619 0.0000000 -0.0000000 0.0000000 -1.1769619 0.0000000 0.0000000 0.0000000 -1.1783275 30 I -1.1769619 0.0000000 -0.0000000 0.0000000 -1.1769619 0.0000000 0.0000000 0.0000000 -1.1783275 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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] Computing fc3[ 25, 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] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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] Computing fc3[ 113, 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: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 07:48:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:48:15]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.882911920642952 0.000000000000000 0.000000000000000 b -3.941455960321476 6.826801979071977 0.000000000000000 c 0.000000000000000 0.000000000000000 19.781527720000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.33992616636139 15.999 2 O 0.66666666666667 0.33333333333333 0.83992616636138 15.999 3 O 0.66666666666667 0.33333333333333 0.66007383363862 15.999 4 O 0.33333333333333 0.66666666666667 0.16007383363861 15.999 5 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 7 Rb 0.33226995427312 0.16613497713656 0.58106806955729 85.468 8 Rb 0.33226995427312 0.16613497713656 0.91893193044271 85.468 9 Rb 0.83386502286344 0.16613497713656 0.91893193044271 85.468 10 Rb 0.16613497713656 0.83386502286344 0.41893193044271 85.468 11 Rb 0.66773004572688 0.83386502286344 0.41893193044271 85.468 12 Rb 0.16613497713656 0.33226995427312 0.08106806955729 85.468 13 Rb 0.83386502286344 0.16613497713656 0.58106806955729 85.468 14 Rb 0.83386502286344 0.66773004572688 0.91893193044271 85.468 15 Rb 0.83386502286344 0.66773004572688 0.58106806955729 85.468 16 Rb 0.48224747056040 0.96449494112079 0.25000000000000 85.468 17 Rb 0.66773004572688 0.83386502286344 0.08106806955729 85.468 18 Rb 0.16613497713656 0.83386502286344 0.08106806955729 85.468 19 Rb 0.51775252943960 0.03550505887921 0.75000000000000 85.468 20 Rb 0.96449494112079 0.48224747056040 0.75000000000000 85.468 21 Rb 0.51775252943960 0.48224747056040 0.75000000000000 85.468 22 Rb 0.48224747056040 0.51775252943960 0.25000000000000 85.468 23 Rb 0.03550505887921 0.51775252943960 0.25000000000000 85.468 24 Rb 0.16613497713656 0.33226995427312 0.41893193044271 85.468 25 I 0.33333333333333 0.66666666666667 0.58402502467992 126.904 26 I 0.66666666666667 0.33333333333333 0.08402502467992 126.904 27 I 0.66666666666667 0.33333333333333 0.41597497532008 126.904 28 I 0.33333333333333 0.66666666666667 0.91597497532008 126.904 29 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 30 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.765823841285904 0.000000000000000 0.000000000000000 b -7.882911920642952 13.653603958143954 0.000000000000000 c 0.000000000000000 0.000000000000000 19.781527720000000 Atomic positions (fractional): 1 O 0.16666666666667 0.33333333333333 0.33992616636139 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.33992616636139 15.999 > 1 3 O 0.16666666666667 0.83333333333333 0.33992616636139 15.999 > 1 4 O 0.66666666666667 0.83333333333333 0.33992616636139 15.999 > 1 5 O 0.33333333333333 0.16666666666667 0.83992616636138 15.999 > 5 6 O 0.83333333333333 0.16666666666667 0.83992616636138 15.999 > 5 7 O 0.33333333333333 0.66666666666667 0.83992616636138 15.999 > 5 8 O 0.83333333333333 0.66666666666667 0.83992616636138 15.999 > 5 9 O 0.33333333333333 0.16666666666667 0.66007383363862 15.999 > 9 10 O 0.83333333333333 0.16666666666667 0.66007383363862 15.999 > 9 11 O 0.33333333333333 0.66666666666667 0.66007383363862 15.999 > 9 12 O 0.83333333333333 0.66666666666667 0.66007383363862 15.999 > 9 13 O 0.16666666666667 0.33333333333333 0.16007383363861 15.999 > 13 14 O 0.66666666666667 0.33333333333333 0.16007383363861 15.999 > 13 15 O 0.16666666666667 0.83333333333333 0.16007383363861 15.999 > 13 16 O 0.66666666666667 0.83333333333333 0.16007383363861 15.999 > 13 17 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 17 18 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 17 19 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 17 20 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 17 21 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 21 22 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 21 23 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 21 24 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 21 25 Rb 0.16613497713656 0.08306748856828 0.58106806955729 85.468 > 25 26 Rb 0.66613497713656 0.08306748856828 0.58106806955729 85.468 > 25 27 Rb 0.16613497713656 0.58306748856828 0.58106806955729 85.468 > 25 28 Rb 0.66613497713656 0.58306748856828 0.58106806955729 85.468 > 25 29 Rb 0.16613497713656 0.08306748856828 0.91893193044271 85.468 > 29 30 Rb 0.66613497713656 0.08306748856828 0.91893193044271 85.468 > 29 31 Rb 0.16613497713656 0.58306748856828 0.91893193044271 85.468 > 29 32 Rb 0.66613497713656 0.58306748856828 0.91893193044271 85.468 > 29 33 Rb 0.41693251143172 0.08306748856828 0.91893193044271 85.468 > 33 34 Rb 0.91693251143172 0.08306748856828 0.91893193044271 85.468 > 33 35 Rb 0.41693251143172 0.58306748856828 0.91893193044271 85.468 > 33 36 Rb 0.91693251143172 0.58306748856828 0.91893193044271 85.468 > 33 37 Rb 0.08306748856828 0.41693251143172 0.41893193044271 85.468 > 37 38 Rb 0.58306748856828 0.41693251143172 0.41893193044271 85.468 > 37 39 Rb 0.08306748856828 0.91693251143172 0.41893193044271 85.468 > 37 40 Rb 0.58306748856828 0.91693251143172 0.41893193044271 85.468 > 37 41 Rb 0.33386502286344 0.41693251143172 0.41893193044271 85.468 > 41 42 Rb 0.83386502286344 0.41693251143172 0.41893193044271 85.468 > 41 43 Rb 0.33386502286344 0.91693251143172 0.41893193044271 85.468 > 41 44 Rb 0.83386502286344 0.91693251143172 0.41893193044271 85.468 > 41 45 Rb 0.08306748856828 0.16613497713656 0.08106806955729 85.468 > 45 46 Rb 0.58306748856828 0.16613497713656 0.08106806955729 85.468 > 45 47 Rb 0.08306748856828 0.66613497713656 0.08106806955729 85.468 > 45 48 Rb 0.58306748856828 0.66613497713656 0.08106806955729 85.468 > 45 49 Rb 0.41693251143172 0.08306748856828 0.58106806955729 85.468 > 49 50 Rb 0.91693251143172 0.08306748856828 0.58106806955729 85.468 > 49 51 Rb 0.41693251143172 0.58306748856828 0.58106806955729 85.468 > 49 52 Rb 0.91693251143172 0.58306748856828 0.58106806955729 85.468 > 49 53 Rb 0.41693251143172 0.33386502286344 0.91893193044271 85.468 > 53 54 Rb 0.91693251143172 0.33386502286344 0.91893193044271 85.468 > 53 55 Rb 0.41693251143172 0.83386502286344 0.91893193044271 85.468 > 53 56 Rb 0.91693251143172 0.83386502286344 0.91893193044271 85.468 > 53 57 Rb 0.41693251143172 0.33386502286344 0.58106806955729 85.468 > 57 58 Rb 0.91693251143172 0.33386502286344 0.58106806955729 85.468 > 57 59 Rb 0.41693251143172 0.83386502286344 0.58106806955729 85.468 > 57 60 Rb 0.91693251143172 0.83386502286344 0.58106806955729 85.468 > 57 61 Rb 0.24112373528020 0.48224747056040 0.25000000000000 85.468 > 61 62 Rb 0.74112373528020 0.48224747056040 0.25000000000000 85.468 > 61 63 Rb 0.24112373528020 0.98224747056040 0.25000000000000 85.468 > 61 64 Rb 0.74112373528020 0.98224747056040 0.25000000000000 85.468 > 61 65 Rb 0.33386502286344 0.41693251143172 0.08106806955729 85.468 > 65 66 Rb 0.83386502286344 0.41693251143172 0.08106806955729 85.468 > 65 67 Rb 0.33386502286344 0.91693251143172 0.08106806955729 85.468 > 65 68 Rb 0.83386502286344 0.91693251143172 0.08106806955729 85.468 > 65 69 Rb 0.08306748856828 0.41693251143172 0.08106806955729 85.468 > 69 70 Rb 0.58306748856828 0.41693251143172 0.08106806955729 85.468 > 69 71 Rb 0.08306748856828 0.91693251143172 0.08106806955729 85.468 > 69 72 Rb 0.58306748856828 0.91693251143172 0.08106806955729 85.468 > 69 73 Rb 0.25887626471980 0.01775252943960 0.75000000000000 85.468 > 73 74 Rb 0.75887626471980 0.01775252943960 0.75000000000000 85.468 > 73 75 Rb 0.25887626471980 0.51775252943960 0.75000000000000 85.468 > 73 76 Rb 0.75887626471980 0.51775252943960 0.75000000000000 85.468 > 73 77 Rb 0.48224747056040 0.24112373528020 0.75000000000000 85.468 > 77 78 Rb 0.98224747056040 0.24112373528020 0.75000000000000 85.468 > 77 79 Rb 0.48224747056040 0.74112373528020 0.75000000000000 85.468 > 77 80 Rb 0.98224747056040 0.74112373528020 0.75000000000000 85.468 > 77 81 Rb 0.25887626471980 0.24112373528020 0.75000000000000 85.468 > 81 82 Rb 0.75887626471980 0.24112373528020 0.75000000000000 85.468 > 81 83 Rb 0.25887626471980 0.74112373528020 0.75000000000000 85.468 > 81 84 Rb 0.75887626471980 0.74112373528020 0.75000000000000 85.468 > 81 85 Rb 0.24112373528020 0.25887626471980 0.25000000000000 85.468 > 85 86 Rb 0.74112373528020 0.25887626471980 0.25000000000000 85.468 > 85 87 Rb 0.24112373528020 0.75887626471980 0.25000000000000 85.468 > 85 88 Rb 0.74112373528020 0.75887626471980 0.25000000000000 85.468 > 85 89 Rb 0.01775252943960 0.25887626471980 0.25000000000000 85.468 > 89 90 Rb 0.51775252943960 0.25887626471980 0.25000000000000 85.468 > 89 91 Rb 0.01775252943960 0.75887626471980 0.25000000000000 85.468 > 89 92 Rb 0.51775252943960 0.75887626471980 0.25000000000000 85.468 > 89 93 Rb 0.08306748856828 0.16613497713656 0.41893193044271 85.468 > 93 94 Rb 0.58306748856828 0.16613497713656 0.41893193044271 85.468 > 93 95 Rb 0.08306748856828 0.66613497713656 0.41893193044271 85.468 > 93 96 Rb 0.58306748856828 0.66613497713656 0.41893193044271 85.468 > 93 97 I 0.16666666666667 0.33333333333333 0.58402502467992 126.904 > 97 98 I 0.66666666666667 0.33333333333333 0.58402502467992 126.904 > 97 99 I 0.16666666666667 0.83333333333333 0.58402502467992 126.904 > 97 100 I 0.66666666666667 0.83333333333333 0.58402502467992 126.904 > 97 101 I 0.33333333333333 0.16666666666667 0.08402502467992 126.904 > 101 102 I 0.83333333333333 0.16666666666667 0.08402502467992 126.904 > 101 103 I 0.33333333333333 0.66666666666667 0.08402502467992 126.904 > 101 104 I 0.83333333333333 0.66666666666667 0.08402502467992 126.904 > 101 105 I 0.33333333333333 0.16666666666667 0.41597497532008 126.904 > 105 106 I 0.83333333333333 0.16666666666667 0.41597497532008 126.904 > 105 107 I 0.33333333333333 0.66666666666667 0.41597497532008 126.904 > 105 108 I 0.83333333333333 0.66666666666667 0.41597497532008 126.904 > 105 109 I 0.16666666666667 0.33333333333333 0.91597497532008 126.904 > 109 110 I 0.66666666666667 0.33333333333333 0.91597497532008 126.904 > 109 111 I 0.16666666666667 0.83333333333333 0.91597497532008 126.904 > 109 112 I 0.66666666666667 0.83333333333333 0.91597497532008 126.904 > 109 113 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 113 114 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 113 115 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 113 116 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 113 117 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 117 118 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 117 119 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 117 120 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9489373 -0.0000000 0.0000000 0.0000000 3.9489373 0.0000000 0.0000000 0.0000000 4.5073496 -------------------------- Born effective charges -------------------------- 1 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 2 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 3 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 4 O -2.1936563 0.0000000 -0.0000000 0.0000000 -2.1936563 0.0000000 0.0000000 0.0000000 -2.4929703 5 O -2.4302775 0.0000000 -0.0000000 0.0000000 -2.4302775 0.0000000 0.0000000 0.0000000 -2.5076527 6 O -2.4302775 0.0000000 -0.0000000 0.0000000 -2.4302775 0.0000000 0.0000000 0.0000000 -2.5076527 7 Rb 1.2585762 0.0794672 0.1092103 0.0794672 1.1668154 0.0630526 0.0967629 0.0558661 1.2578764 8 Rb 1.2585762 0.0794672 -0.1092103 0.0794672 1.1668154 -0.0630526 -0.0967629 -0.0558661 1.2578764 9 Rb 1.2585762 -0.0794672 0.1092103 -0.0794672 1.1668154 -0.0630526 0.0967629 -0.0558661 1.2578764 10 Rb 1.2585762 -0.0794672 -0.1092103 -0.0794672 1.1668154 0.0630526 -0.0967629 0.0558661 1.2578764 11 Rb 1.2585762 0.0794672 0.1092103 0.0794672 1.1668154 0.0630526 0.0967629 0.0558661 1.2578764 12 Rb 1.1209350 -0.0000000 -0.0000000 0.0000000 1.3044566 0.1261052 0.0000000 0.1117322 1.2578764 13 Rb 1.2585762 -0.0794672 -0.1092103 -0.0794672 1.1668154 0.0630526 -0.0967629 0.0558661 1.2578764 14 Rb 1.1209350 -0.0000000 -0.0000000 0.0000000 1.3044566 0.1261052 0.0000000 0.1117322 1.2578764 15 Rb 1.1209350 -0.0000000 0.0000000 0.0000000 1.3044566 -0.1261052 0.0000000 -0.1117322 1.2578764 16 Rb 0.9709804 -0.0000000 -0.0000000 0.0000000 1.2118953 0.0000000 0.0000000 0.0000000 1.2133703 17 Rb 1.2585762 0.0794672 -0.1092103 0.0794672 1.1668154 -0.0630526 -0.0967629 -0.0558661 1.2578764 18 Rb 1.2585762 -0.0794672 0.1092103 -0.0794672 1.1668154 -0.0630526 0.0967629 -0.0558661 1.2578764 19 Rb 0.9709804 -0.0000000 -0.0000000 0.0000000 1.2118953 0.0000000 0.0000000 0.0000000 1.2133703 20 Rb 1.1516666 0.1043192 -0.0000000 0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 21 Rb 1.1516666 -0.1043192 -0.0000000 -0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 22 Rb 1.1516666 -0.1043192 -0.0000000 -0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 23 Rb 1.1516666 0.1043192 -0.0000000 0.1043192 1.0312091 0.0000000 0.0000000 0.0000000 1.2133703 24 Rb 1.1209350 -0.0000000 0.0000000 0.0000000 1.3044566 -0.1261052 0.0000000 -0.1117322 1.2578764 25 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 26 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 27 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 28 I -1.2779681 0.0000000 -0.0000000 0.0000000 -1.2779681 0.0000000 0.0000000 0.0000000 -1.2577242 29 I -1.1769619 0.0000000 -0.0000000 0.0000000 -1.1769619 0.0000000 0.0000000 0.0000000 -1.1783275 30 I -1.1769619 0.0000000 -0.0000000 0.0000000 -1.1769619 0.0000000 0.0000000 0.0000000 -1.1783275 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 3 ] 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: 0.41, Number of G-points: 311, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 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 0.417 ( 0.000 0.000 0.000) 0.000 0.417 ( 0.000 0.000 0.000) 0.000 0.499 ( 0.000 0.000 0.000) 0.000 0.499 ( 0.000 0.000 0.000) 0.000 0.555 ( 0.000 0.000 0.000) 0.000 0.555 ( 0.000 0.000 0.000) 0.000 0.563 ( 0.000 0.000 0.000) 0.000 0.639 ( 0.000 0.000 0.000) 0.000 0.883 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 6.119 ( 0.000 0.000 0.000) 0.000 6.119 ( 0.000 0.000 0.000) 0.000 6.514 ( 0.000 0.000 0.000) 0.000 6.514 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 7.762 ( 0.000 0.000 0.000) 0.000 8.295 ( 0.000 0.000 0.000) 0.000 8.295 ( 0.000 0.000 0.000) 0.000 8.369 ( 0.000 0.000 0.000) 0.000 8.605 ( 0.000 0.000 0.000) 0.000 9.175 ( 0.000 0.000 0.000) 0.000 9.267 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 11.300 6.524 0.000) 13.048 0.306 ( 11.854 6.844 0.000) 13.687 0.448 ( 1.824 1.053 0.000) 2.106 0.530 ( 20.355 11.752 0.000) 23.504 0.531 ( 3.306 1.909 0.000) 3.817 0.553 ( -0.113 -0.065 0.000) 0.131 0.571 ( 10.130 5.849 0.000) 11.697 0.629 ( 4.984 2.878 0.000) 5.755 0.657 ( 10.671 6.161 0.000) 12.322 0.663 ( 8.032 4.637 0.000) 9.275 0.725 ( 6.052 3.494 0.000) 6.988 0.860 ( -1.192 -0.688 0.000) 1.377 0.904 ( 1.586 0.916 0.000) 1.831 0.930 ( 1.113 0.642 0.000) 1.285 0.960 ( 3.808 2.199 0.000) 4.398 1.007 ( 3.428 1.979 0.000) 3.958 1.007 ( 2.636 1.522 0.000) 3.043 1.035 ( 5.178 2.990 0.000) 5.979 1.069 ( -0.467 -0.270 0.000) 0.540 1.073 ( -0.707 -0.408 0.000) 0.816 1.079 ( -0.661 -0.382 0.000) 0.763 1.100 ( -0.289 -0.167 0.000) 0.333 1.158 ( -0.589 -0.340 0.000) 0.681 1.163 ( -0.077 -0.044 0.000) 0.089 1.171 ( 0.845 0.488 0.000) 0.976 1.212 ( 1.720 0.993 0.000) 1.986 1.228 ( 2.253 1.301 0.000) 2.602 1.236 ( -0.190 -0.110 0.000) 0.219 1.257 ( 1.052 0.607 0.000) 1.214 1.265 ( -0.115 -0.066 0.000) 0.132 1.278 ( 0.729 0.421 0.000) 0.842 1.281 ( -0.110 -0.064 0.000) 0.128 1.287 ( 0.360 0.208 0.000) 0.415 1.388 ( -2.996 -1.730 0.000) 3.460 1.421 ( -0.361 -0.208 0.000) 0.417 1.429 ( -0.835 -0.482 0.000) 0.964 1.439 ( -4.407 -2.544 0.000) 5.088 1.505 ( -1.136 -0.656 0.000) 1.311 1.529 ( 0.324 0.187 0.000) 0.374 1.553 ( -0.052 -0.030 0.000) 0.060 1.715 ( -1.271 -0.734 0.000) 1.468 1.716 ( -1.976 -1.141 0.000) 2.282 1.733 ( -0.359 -0.207 0.000) 0.414 1.757 ( -2.459 -1.420 0.000) 2.840 1.800 ( -1.990 -1.149 0.000) 2.298 1.829 ( 0.876 0.506 0.000) 1.011 1.912 ( 4.881 2.818 0.000) 5.636 1.995 ( -4.165 -2.405 0.000) 4.810 2.001 ( 0.662 0.382 0.000) 0.765 2.053 ( -3.941 -2.275 0.000) 4.550 2.126 ( 0.213 0.123 0.000) 0.246 2.155 ( 0.589 0.340 0.000) 0.680 2.234 ( 7.035 4.061 0.000) 8.123 2.294 ( 6.754 3.899 0.000) 7.798 2.471 ( -0.253 -0.146 0.000) 0.293 2.500 ( -0.524 -0.303 0.000) 0.605 2.503 ( -1.808 -1.044 0.000) 2.087 2.539 ( 0.178 0.103 0.000) 0.206 2.560 ( -0.791 -0.456 0.000) 0.913 2.580 ( 0.193 0.112 0.000) 0.223 2.598 ( 8.355 4.824 0.000) 9.648 2.621 ( 2.172 1.254 0.000) 2.508 2.643 ( -0.039 -0.023 0.000) 0.045 2.657 ( 1.648 0.952 0.000) 1.903 2.809 ( -0.516 -0.298 0.000) 0.596 2.838 ( 1.086 0.627 0.000) 1.254 2.961 ( 1.006 0.581 0.000) 1.161 3.356 ( 1.631 0.942 0.000) 1.883 3.520 ( 1.085 0.626 0.000) 1.253 3.862 ( -0.636 -0.367 0.000) 0.735 3.958 ( -4.425 -2.555 0.000) 5.109 4.057 ( -3.059 -1.766 0.000) 3.532 5.571 ( 2.426 1.400 0.000) 2.801 5.685 ( 10.649 6.148 0.000) 12.297 5.904 ( -3.738 -2.158 0.000) 4.316 6.144 ( 1.892 1.092 0.000) 2.185 6.494 ( -1.257 -0.726 0.000) 1.452 6.610 ( 7.282 4.204 0.000) 8.408 7.058 ( -22.755 -13.138 0.000) 26.275 7.398 ( -4.661 -2.691 0.000) 5.383 7.543 ( -10.194 -5.886 0.000) 11.771 7.664 ( -1.406 -0.812 0.000) 1.623 7.694 ( -1.176 -0.679 0.000) 1.357 8.268 ( 17.463 10.082 0.000) 20.164 8.276 ( -7.441 -4.296 0.000) 8.593 8.279 ( -1.373 -0.793 0.000) 1.586 8.570 ( -2.805 -1.619 0.000) 3.238 8.602 ( -1.719 -0.992 0.000) 1.984 9.144 ( -2.596 -1.499 0.000) 2.998 9.196 ( -5.120 -2.956 0.000) 5.913 ======================= Grid point 2 (3/16) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 1.185 0.684 0.000) 1.368 0.526 ( 10.145 5.857 0.000) 11.714 0.535 ( 3.233 1.867 0.000) 3.733 0.578 ( 5.753 3.321 0.000) 6.643 0.653 ( 5.944 3.432 0.000) 6.864 0.764 ( 5.479 3.164 0.000) 6.327 0.818 ( 9.306 5.373 0.000) 10.745 0.832 ( 5.794 3.345 0.000) 6.691 0.860 ( 2.466 1.424 0.000) 2.848 0.879 ( 5.881 3.396 0.000) 6.791 0.897 ( 7.012 4.048 0.000) 8.096 0.949 ( 0.441 0.254 0.000) 0.509 0.956 ( 2.507 1.448 0.000) 2.895 0.991 ( 14.349 8.285 0.000) 16.569 1.051 ( -0.396 -0.228 0.000) 0.457 1.053 ( -0.526 -0.304 0.000) 0.608 1.058 ( -0.794 -0.459 0.000) 0.917 1.074 ( 4.447 2.567 0.000) 5.134 1.089 ( -0.309 -0.178 0.000) 0.357 1.112 ( 4.189 2.418 0.000) 4.836 1.119 ( 5.428 3.134 0.000) 6.268 1.160 ( -0.343 -0.198 0.000) 0.396 1.167 ( 4.889 2.823 0.000) 5.646 1.179 ( 3.421 1.975 0.000) 3.951 1.198 ( 1.266 0.731 0.000) 1.461 1.203 ( -3.600 -2.079 0.000) 4.157 1.226 ( -0.379 -0.219 0.000) 0.438 1.262 ( -0.129 -0.075 0.000) 0.149 1.266 ( 2.166 1.250 0.000) 2.501 1.279 ( 0.144 0.083 0.000) 0.167 1.281 ( 0.903 0.521 0.000) 1.042 1.293 ( 0.573 0.331 0.000) 0.662 1.294 ( -0.121 -0.070 0.000) 0.140 1.351 ( -1.964 -1.134 0.000) 2.267 1.370 ( 1.229 0.710 0.000) 1.420 1.403 ( -1.067 -0.616 0.000) 1.232 1.416 ( 0.260 0.150 0.000) 0.301 1.476 ( -1.042 -0.602 0.000) 1.203 1.526 ( -0.998 -0.576 0.000) 1.152 1.546 ( -0.438 -0.253 0.000) 0.506 1.647 ( -3.711 -2.143 0.000) 4.285 1.667 ( -2.509 -1.448 0.000) 2.897 1.706 ( -1.063 -0.613 0.000) 1.227 1.725 ( -0.519 -0.300 0.000) 0.600 1.727 ( -4.036 -2.330 0.000) 4.661 1.826 ( -1.480 -0.854 0.000) 1.709 1.905 ( -4.702 -2.715 0.000) 5.429 1.972 ( -0.648 -0.374 0.000) 0.749 1.977 ( -0.760 -0.439 0.000) 0.878 2.028 ( 1.849 1.067 0.000) 2.135 2.133 ( 0.322 0.186 0.000) 0.371 2.167 ( 0.221 0.128 0.000) 0.256 2.378 ( 3.081 1.779 0.000) 3.558 2.446 ( 4.768 2.753 0.000) 5.506 2.456 ( 0.202 0.116 0.000) 0.233 2.464 ( -0.161 -0.093 0.000) 0.186 2.482 ( -0.840 -0.485 0.000) 0.969 2.537 ( -1.013 -0.585 0.000) 1.170 2.543 ( 0.067 0.039 0.000) 0.077 2.573 ( -0.250 -0.144 0.000) 0.288 2.644 ( 0.148 0.085 0.000) 0.171 2.687 ( 2.972 1.716 0.000) 3.432 2.735 ( 4.227 2.440 0.000) 4.881 2.792 ( -0.776 -0.448 0.000) 0.897 2.845 ( 11.289 6.518 0.000) 13.036 2.865 ( 0.853 0.493 0.000) 0.985 2.999 ( 1.747 1.009 0.000) 2.017 3.393 ( 0.919 0.530 0.000) 1.061 3.556 ( 1.778 1.027 0.000) 2.054 3.813 ( -7.092 -4.095 0.000) 8.189 3.849 ( -0.663 -0.383 0.000) 0.766 3.969 ( -3.464 -2.000 0.000) 4.000 5.632 ( 2.164 1.250 0.000) 2.499 5.803 ( -3.570 -2.061 0.000) 4.123 5.960 ( 9.693 5.596 0.000) 11.192 6.195 ( 1.987 1.147 0.000) 2.295 6.477 ( 0.156 0.090 0.000) 0.180 6.595 ( -14.469 -8.353 0.000) 16.707 6.818 ( 8.267 4.773 0.000) 9.546 7.279 ( -5.157 -2.977 0.000) 5.955 7.291 ( -7.620 -4.399 0.000) 8.799 7.615 ( -2.508 -1.448 0.000) 2.896 7.675 ( -0.099 -0.057 0.000) 0.114 8.028 ( -12.578 -7.262 0.000) 14.524 8.229 ( -2.649 -1.530 0.000) 3.059 8.487 ( -3.576 -2.064 0.000) 4.129 8.525 ( 0.125 0.072 0.000) 0.145 8.590 ( 5.002 2.888 0.000) 5.776 9.025 ( -6.048 -3.492 0.000) 6.984 9.102 ( -2.457 -1.418 0.000) 2.837 ======================= Grid point 3 (4/16) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.512 0.295 0.000) 0.591 0.552 ( 0.198 0.114 0.000) 0.229 0.724 ( 3.773 2.178 0.000) 4.357 0.734 ( 6.350 3.666 0.000) 7.332 0.782 ( 3.955 2.283 0.000) 4.567 0.872 ( 3.373 1.947 0.000) 3.895 0.890 ( 2.051 1.184 0.000) 2.368 0.936 ( 0.076 0.044 0.000) 0.087 0.936 ( -1.619 -0.935 0.000) 1.870 0.940 ( -1.555 -0.898 0.000) 1.795 0.959 ( -0.271 -0.156 0.000) 0.313 0.992 ( 3.330 1.922 0.000) 3.845 1.014 ( 1.742 1.006 0.000) 2.011 1.033 ( 0.625 0.361 0.000) 0.722 1.059 ( 1.312 0.758 0.000) 1.515 1.076 ( -0.530 -0.306 0.000) 0.613 1.078 ( 3.099 1.789 0.000) 3.579 1.122 ( -1.398 -0.807 0.000) 1.614 1.128 ( 0.188 0.109 0.000) 0.218 1.151 ( -1.074 -0.620 0.000) 1.241 1.174 ( -2.083 -1.202 0.000) 2.405 1.212 ( 3.259 1.882 0.000) 3.763 1.223 ( 0.710 0.410 0.000) 0.820 1.239 ( 2.344 1.353 0.000) 2.707 1.240 ( 1.292 0.746 0.000) 1.492 1.240 ( 3.453 1.994 0.000) 3.988 1.260 ( 1.262 0.728 0.000) 1.457 1.262 ( 0.358 0.207 0.000) 0.414 1.277 ( 0.166 0.096 0.000) 0.192 1.288 ( 0.395 0.228 0.000) 0.456 1.297 ( -0.461 -0.266 0.000) 0.533 1.315 ( 1.497 0.864 0.000) 1.729 1.337 ( 2.579 1.489 0.000) 2.978 1.378 ( 2.437 1.407 0.000) 2.814 1.395 ( 0.560 0.323 0.000) 0.647 1.413 ( 2.936 1.695 0.000) 3.390 1.455 ( 1.335 0.771 0.000) 1.541 1.476 ( 2.938 1.696 0.000) 3.393 1.481 ( -1.716 -0.991 0.000) 1.981 1.535 ( -0.431 -0.249 0.000) 0.498 1.541 ( -4.828 -2.788 0.000) 5.575 1.610 ( -5.346 -3.087 0.000) 6.173 1.619 ( -0.907 -0.524 0.000) 1.048 1.706 ( -0.886 -0.512 0.000) 1.023 1.727 ( 2.147 1.240 0.000) 2.480 1.764 ( -2.549 -1.472 0.000) 2.943 1.787 ( -3.666 -2.117 0.000) 4.233 1.921 ( -2.512 -1.450 0.000) 2.900 1.993 ( 0.942 0.544 0.000) 1.088 2.066 ( 0.956 0.552 0.000) 1.104 2.140 ( 0.227 0.131 0.000) 0.263 2.166 ( -0.165 -0.095 0.000) 0.190 2.360 ( -1.472 -0.850 0.000) 1.700 2.465 ( 0.128 0.074 0.000) 0.148 2.465 ( -0.440 -0.254 0.000) 0.508 2.505 ( 1.877 1.084 0.000) 2.168 2.518 ( -0.447 -0.258 0.000) 0.517 2.541 ( -0.135 -0.078 0.000) 0.155 2.542 ( 2.074 1.197 0.000) 2.394 2.575 ( 0.219 0.127 0.000) 0.253 2.649 ( 0.139 0.080 0.000) 0.161 2.748 ( 1.633 0.943 0.000) 1.886 2.776 ( -0.413 -0.238 0.000) 0.477 2.817 ( 1.551 0.895 0.000) 1.791 2.884 ( 1.113 0.642 0.000) 1.285 3.021 ( -0.036 -0.021 0.000) 0.041 3.108 ( 9.175 5.297 0.000) 10.595 3.370 ( -3.202 -1.849 0.000) 3.697 3.596 ( 1.227 0.708 0.000) 1.416 3.661 ( -4.028 -2.325 0.000) 4.651 3.810 ( -1.834 -1.059 0.000) 2.117 3.930 ( -0.055 -0.032 0.000) 0.063 5.664 ( 0.541 0.312 0.000) 0.625 5.738 ( -1.519 -0.877 0.000) 1.754 6.116 ( 3.037 1.753 0.000) 3.506 6.229 ( 0.726 0.419 0.000) 0.838 6.367 ( -4.584 -2.646 0.000) 5.293 6.496 ( 0.881 0.509 0.000) 1.018 6.893 ( -0.986 -0.569 0.000) 1.139 7.178 ( -2.520 -1.455 0.000) 2.910 7.335 ( 9.981 5.763 0.000) 11.525 7.561 ( -1.471 -0.849 0.000) 1.698 7.686 ( 0.624 0.360 0.000) 0.720 7.700 ( -13.536 -7.815 0.000) 15.631 8.170 ( -1.668 -0.963 0.000) 1.926 8.419 ( -1.619 -0.935 0.000) 1.869 8.480 ( -1.575 -0.909 0.000) 1.818 8.683 ( 1.649 0.952 0.000) 1.904 8.919 ( -2.280 -1.316 0.000) 2.633 9.063 ( -0.725 -0.418 0.000) 0.837 ======================= Grid point 8 (5/16) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 5.454 9.447 0.000) 10.909 0.523 ( 6.449 11.170 0.000) 12.898 0.527 ( 2.655 4.598 0.000) 5.309 0.585 ( 1.170 2.026 0.000) 2.339 0.600 ( 3.130 5.422 0.000) 6.260 0.676 ( 2.377 4.117 0.000) 4.754 0.745 ( 5.453 9.444 0.000) 10.905 0.818 ( 4.576 7.927 0.000) 9.153 0.830 ( 5.057 8.758 0.000) 10.113 0.853 ( 0.341 0.590 0.000) 0.681 0.856 ( 8.606 14.906 0.000) 17.212 0.858 ( 4.674 8.095 0.000) 9.347 0.943 ( 1.609 2.787 0.000) 3.218 0.971 ( 1.256 2.176 0.000) 2.512 1.026 ( 2.999 5.194 0.000) 5.998 1.034 ( 0.461 0.799 0.000) 0.923 1.055 ( -0.329 -0.571 0.000) 0.659 1.064 ( -0.425 -0.737 0.000) 0.851 1.093 ( -0.255 -0.441 0.000) 0.509 1.095 ( 2.814 4.873 0.000) 5.627 1.122 ( 2.883 4.993 0.000) 5.766 1.124 ( 2.838 4.915 0.000) 5.676 1.127 ( -1.221 -2.115 0.000) 2.442 1.163 ( 0.021 0.037 0.000) 0.042 1.192 ( 0.875 1.516 0.000) 1.751 1.229 ( -1.508 -2.612 0.000) 3.016 1.230 ( -0.303 -0.525 0.000) 0.606 1.253 ( 1.371 2.375 0.000) 2.742 1.265 ( 0.139 0.241 0.000) 0.278 1.270 ( 0.509 0.881 0.000) 1.017 1.290 ( 0.311 0.539 0.000) 0.622 1.291 ( 0.142 0.246 0.000) 0.284 1.292 ( 0.617 1.069 0.000) 1.235 1.367 ( 0.651 1.127 0.000) 1.301 1.369 ( -1.997 -3.459 0.000) 3.994 1.407 ( -0.866 -1.501 0.000) 1.733 1.412 ( -0.430 -0.745 0.000) 0.860 1.469 ( -0.514 -0.890 0.000) 1.028 1.528 ( -0.668 -1.158 0.000) 1.337 1.556 ( -0.297 -0.514 0.000) 0.594 1.669 ( -1.993 -3.452 0.000) 3.986 1.696 ( -1.292 -2.237 0.000) 2.583 1.709 ( -0.599 -1.038 0.000) 1.198 1.722 ( -1.274 -2.207 0.000) 2.548 1.762 ( -1.895 -3.282 0.000) 3.790 1.821 ( -0.324 -0.562 0.000) 0.648 1.938 ( -1.194 -2.067 0.000) 2.387 1.978 ( 1.412 2.446 0.000) 2.824 1.978 ( -2.469 -4.277 0.000) 4.938 2.009 ( 0.146 0.254 0.000) 0.293 2.151 ( 0.639 1.106 0.000) 1.278 2.167 ( 0.710 1.230 0.000) 1.420 2.353 ( 3.338 5.781 0.000) 6.675 2.376 ( 1.713 2.967 0.000) 3.426 2.456 ( -0.150 -0.260 0.000) 0.300 2.501 ( 0.026 0.044 0.000) 0.051 2.517 ( -0.156 -0.270 0.000) 0.312 2.518 ( 0.245 0.424 0.000) 0.490 2.559 ( -0.001 -0.002 0.000) 0.003 2.565 ( -0.362 -0.627 0.000) 0.723 2.642 ( 0.318 0.551 0.000) 0.636 2.666 ( 1.320 2.286 0.000) 2.640 2.697 ( 1.580 2.736 0.000) 3.159 2.772 ( 6.280 10.877 0.000) 12.559 2.812 ( 0.201 0.349 0.000) 0.403 2.851 ( 0.454 0.786 0.000) 0.907 2.980 ( 0.625 1.083 0.000) 1.251 3.386 ( 0.914 1.583 0.000) 1.828 3.545 ( 0.958 1.660 0.000) 1.917 3.852 ( -0.237 -0.410 0.000) 0.473 3.856 ( -4.006 -6.939 0.000) 8.013 3.989 ( -2.512 -4.351 0.000) 5.024 5.636 ( 2.418 4.188 0.000) 4.835 5.832 ( -2.312 -4.005 0.000) 4.625 5.864 ( 5.084 8.806 0.000) 10.168 6.206 ( 2.401 4.158 0.000) 4.802 6.496 ( 0.931 1.613 0.000) 1.863 6.755 ( 5.083 8.805 0.000) 10.167 6.779 ( -9.768 -16.919 0.000) 19.537 7.072 ( -5.496 -9.520 0.000) 10.993 7.321 ( -7.668 -13.281 0.000) 15.336 7.649 ( -0.518 -0.897 0.000) 1.036 7.910 ( 3.132 5.425 0.000) 6.265 8.119 ( -5.745 -9.950 0.000) 11.490 8.173 ( -1.348 -2.335 0.000) 2.696 8.500 ( 4.297 7.443 0.000) 8.594 8.501 ( -2.742 -4.749 0.000) 5.484 8.552 ( -2.045 -3.542 0.000) 4.090 9.090 ( -3.437 -5.953 0.000) 6.874 9.094 ( -1.827 -3.164 0.000) 3.654 ======================= Grid point 9 (6/16) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -1.921 6.865 0.000) 7.128 0.606 ( -2.122 4.803 0.000) 5.251 0.657 ( 6.550 5.420 0.000) 8.501 0.721 ( 3.809 7.045 0.000) 8.009 0.750 ( 5.965 4.868 0.000) 7.699 0.784 ( 5.273 1.124 0.000) 5.391 0.891 ( 1.627 3.002 0.000) 3.415 0.919 ( 2.908 5.945 0.000) 6.618 0.929 ( 0.310 2.932 0.000) 2.948 0.961 ( 1.250 2.303 0.000) 2.621 0.997 ( 1.800 2.106 0.000) 2.770 1.007 ( 2.210 5.918 0.000) 6.317 1.011 ( -1.576 4.693 0.000) 4.950 1.037 ( -1.901 -0.854 0.000) 2.084 1.046 ( 0.085 -0.532 0.000) 0.539 1.046 ( 1.493 0.245 0.000) 1.513 1.083 ( -0.255 -0.216 0.000) 0.334 1.100 ( 5.181 3.026 0.000) 6.000 1.126 ( 5.777 -1.380 0.000) 5.940 1.147 ( -2.245 -1.817 0.000) 2.888 1.160 ( 4.177 3.729 0.000) 5.600 1.167 ( 0.309 0.190 0.000) 0.363 1.181 ( 0.946 -0.084 0.000) 0.949 1.206 ( 3.062 3.848 0.000) 4.918 1.214 ( 0.475 -0.508 0.000) 0.696 1.227 ( 2.233 1.280 0.000) 2.574 1.248 ( 1.198 2.779 0.000) 3.026 1.272 ( 0.686 0.461 0.000) 0.827 1.277 ( -0.403 1.724 0.000) 1.770 1.289 ( -0.752 0.386 0.000) 0.845 1.305 ( 0.356 1.483 0.000) 1.525 1.306 ( 1.606 0.705 0.000) 1.754 1.334 ( 0.665 2.914 0.000) 2.989 1.344 ( 1.856 0.907 0.000) 2.065 1.371 ( -0.784 -1.703 0.000) 1.875 1.405 ( 1.822 -1.386 0.000) 2.289 1.423 ( 1.826 3.683 0.000) 4.111 1.467 ( 0.530 0.479 0.000) 0.715 1.497 ( -1.670 -1.847 0.000) 2.490 1.523 ( -0.382 -2.285 0.000) 2.316 1.571 ( -3.474 -4.826 0.000) 5.947 1.635 ( -3.351 -5.464 0.000) 6.410 1.635 ( -2.454 -2.372 0.000) 3.413 1.691 ( 0.481 -2.558 0.000) 2.602 1.727 ( -0.040 1.820 0.000) 1.820 1.779 ( -1.789 -3.362 0.000) 3.808 1.859 ( -5.498 -1.151 0.000) 5.617 1.945 ( 2.516 -2.564 0.000) 3.593 1.976 ( -3.027 0.937 0.000) 3.169 2.035 ( 2.346 -0.548 0.000) 2.409 2.158 ( -0.874 1.068 0.000) 1.380 2.194 ( -0.331 2.369 0.000) 2.392 2.386 ( -0.981 0.773 0.000) 1.249 2.461 ( 3.675 0.568 0.000) 3.718 2.469 ( 0.106 0.661 0.000) 0.670 2.501 ( -1.057 1.909 0.000) 2.182 2.513 ( 0.662 1.223 0.000) 1.391 2.541 ( 0.714 0.044 0.000) 0.715 2.542 ( -1.483 1.235 0.000) 1.930 2.579 ( 0.567 0.516 0.000) 0.766 2.655 ( 0.375 0.868 0.000) 0.946 2.705 ( 0.574 0.468 0.000) 0.741 2.765 ( 3.694 0.525 0.000) 3.732 2.822 ( -0.220 1.960 0.000) 1.972 2.872 ( 0.673 0.737 0.000) 0.998 2.995 ( 1.009 -1.438 0.000) 1.757 3.022 ( 8.479 10.010 0.000) 13.119 3.404 ( -0.875 0.512 0.000) 1.014 3.584 ( 1.288 1.513 0.000) 1.987 3.688 ( -5.001 -7.706 0.000) 9.186 3.837 ( -1.813 -0.567 0.000) 1.900 3.906 ( -0.339 -3.803 0.000) 3.818 5.710 ( -0.536 5.440 0.000) 5.467 5.755 ( -2.186 -1.987 0.000) 2.954 6.008 ( 6.117 -0.951 0.000) 6.190 6.286 ( 0.093 5.648 0.000) 5.648 6.466 ( -10.512 -3.497 0.000) 11.078 6.562 ( -0.080 7.729 0.000) 7.729 6.906 ( -0.122 2.696 0.000) 2.698 6.974 ( 6.450 -15.158 0.000) 16.473 7.116 ( 4.813 -10.540 0.000) 11.587 7.615 ( -2.505 -0.810 0.000) 2.632 7.901 ( -9.813 -2.022 0.000) 10.019 7.922 ( -8.756 13.713 0.000) 16.270 8.166 ( 0.819 -2.388 0.000) 2.525 8.395 ( -1.386 -6.657 0.000) 6.799 8.465 ( -1.304 -5.760 0.000) 5.906 8.596 ( 4.107 -3.063 0.000) 5.123 8.971 ( -4.204 -1.382 0.000) 4.425 9.048 ( 0.223 -3.114 0.000) 3.121 ======================= Grid point 10 (7/16) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -3.727 6.456 0.000) 7.455 0.612 ( -2.814 4.874 0.000) 5.628 0.773 ( -0.196 0.340 0.000) 0.393 0.792 ( -0.686 1.189 0.000) 1.373 0.867 ( 0.549 -0.951 0.000) 1.098 0.887 ( -3.060 5.299 0.000) 6.119 0.896 ( -1.385 2.399 0.000) 2.770 0.897 ( 1.773 -3.071 0.000) 3.546 0.946 ( -0.459 0.794 0.000) 0.917 0.968 ( -1.705 2.954 0.000) 3.411 0.989 ( -1.784 3.090 0.000) 3.568 1.029 ( -0.130 0.226 0.000) 0.261 1.041 ( -0.412 0.713 0.000) 0.824 1.043 ( -0.995 1.724 0.000) 1.991 1.069 ( -0.194 0.335 0.000) 0.387 1.074 ( 0.096 -0.167 0.000) 0.193 1.094 ( 0.682 -1.181 0.000) 1.364 1.116 ( 0.047 -0.081 0.000) 0.094 1.133 ( -0.233 0.404 0.000) 0.466 1.155 ( -0.673 1.166 0.000) 1.346 1.163 ( -1.091 1.890 0.000) 2.183 1.205 ( 0.606 -1.049 0.000) 1.211 1.227 ( 1.508 -2.612 0.000) 3.016 1.250 ( 0.338 -0.585 0.000) 0.675 1.256 ( -0.521 0.903 0.000) 1.043 1.257 ( -0.427 0.739 0.000) 0.854 1.280 ( -0.577 0.999 0.000) 1.154 1.281 ( -1.103 1.911 0.000) 2.206 1.286 ( 0.276 -0.478 0.000) 0.552 1.293 ( -0.754 1.307 0.000) 1.509 1.303 ( -0.706 1.222 0.000) 1.411 1.335 ( -0.015 0.027 0.000) 0.031 1.358 ( 1.156 -2.003 0.000) 2.312 1.363 ( -0.264 0.457 0.000) 0.528 1.385 ( 0.179 -0.310 0.000) 0.358 1.444 ( 2.554 -4.424 0.000) 5.109 1.445 ( 1.041 -1.803 0.000) 2.082 1.451 ( 0.873 -1.511 0.000) 1.745 1.494 ( 1.705 -2.954 0.000) 3.411 1.504 ( 0.984 -1.705 0.000) 1.968 1.513 ( -2.381 4.124 0.000) 4.762 1.523 ( 1.332 -2.307 0.000) 2.663 1.608 ( 0.235 -0.406 0.000) 0.469 1.679 ( 1.337 -2.316 0.000) 2.674 1.727 ( 0.650 -1.126 0.000) 1.300 1.763 ( -0.612 1.060 0.000) 1.224 1.784 ( -1.241 2.150 0.000) 2.482 1.937 ( -1.553 2.691 0.000) 3.107 1.961 ( 1.902 -3.294 0.000) 3.804 2.055 ( 0.870 -1.507 0.000) 1.741 2.153 ( -0.380 0.658 0.000) 0.760 2.203 ( -1.720 2.979 0.000) 3.439 2.380 ( -1.547 2.679 0.000) 3.093 2.466 ( -0.044 0.076 0.000) 0.088 2.501 ( -1.898 3.288 0.000) 3.797 2.504 ( 0.496 -0.859 0.000) 0.991 2.532 ( 0.550 -0.953 0.000) 1.101 2.534 ( -0.715 1.239 0.000) 1.431 2.545 ( 0.577 -0.999 0.000) 1.153 2.587 ( -0.515 0.893 0.000) 1.031 2.667 ( -1.150 1.991 0.000) 2.299 2.706 ( 1.460 -2.530 0.000) 2.921 2.811 ( -0.498 0.862 0.000) 0.995 2.832 ( 0.398 -0.689 0.000) 0.795 2.885 ( -0.274 0.475 0.000) 0.549 2.991 ( 1.276 -2.210 0.000) 2.552 3.214 ( -2.171 3.761 0.000) 4.342 3.354 ( -0.758 1.313 0.000) 1.516 3.587 ( 2.690 -4.659 0.000) 5.380 3.609 ( -0.302 0.523 0.000) 0.604 3.799 ( -0.100 0.173 0.000) 0.199 3.896 ( 1.742 -3.017 0.000) 3.484 5.720 ( 0.384 -0.665 0.000) 0.768 5.733 ( -3.335 5.776 0.000) 6.670 6.061 ( 3.127 -5.416 0.000) 6.254 6.320 ( 0.930 -1.610 0.000) 1.859 6.347 ( -5.564 9.638 0.000) 11.129 6.609 ( -4.972 8.611 0.000) 9.943 6.863 ( 1.056 -1.828 0.000) 2.111 6.956 ( 7.882 -13.651 0.000) 15.763 7.186 ( 7.698 -13.334 0.000) 15.397 7.565 ( 0.923 -1.599 0.000) 1.846 7.790 ( -7.386 12.793 0.000) 14.773 7.923 ( -9.244 16.011 0.000) 18.488 8.147 ( 0.398 -0.690 0.000) 0.797 8.343 ( 3.550 -6.148 0.000) 7.099 8.418 ( 2.666 -4.617 0.000) 5.332 8.612 ( 4.187 -7.251 0.000) 8.373 8.925 ( -0.937 1.623 0.000) 1.874 9.035 ( 1.196 -2.071 0.000) 2.392 ======================= Grid point 17 (8/16) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 1.771 3.068 0.000) 3.543 0.726 ( 2.714 4.700 0.000) 5.428 0.730 ( 2.286 3.960 0.000) 4.573 0.761 ( -0.034 -0.058 0.000) 0.067 0.826 ( 0.828 1.433 0.000) 1.655 0.852 ( 1.099 1.904 0.000) 2.199 0.961 ( -1.704 -2.952 0.000) 3.409 0.965 ( -0.852 -1.475 0.000) 1.703 0.970 ( 1.126 1.950 0.000) 2.251 0.993 ( 2.757 4.776 0.000) 5.514 1.013 ( -0.339 -0.588 0.000) 0.679 1.041 ( 0.340 0.588 0.000) 0.679 1.058 ( 0.955 1.655 0.000) 1.911 1.061 ( 1.428 2.473 0.000) 2.855 1.078 ( 0.182 0.315 0.000) 0.363 1.086 ( -0.837 -1.450 0.000) 1.674 1.099 ( -0.460 -0.797 0.000) 0.920 1.124 ( 1.051 1.820 0.000) 2.102 1.137 ( 2.515 4.355 0.000) 5.029 1.161 ( 1.477 2.558 0.000) 2.953 1.175 ( 0.505 0.875 0.000) 1.010 1.187 ( 0.690 1.195 0.000) 1.380 1.206 ( 0.682 1.182 0.000) 1.365 1.228 ( 1.516 2.626 0.000) 3.032 1.234 ( -0.292 -0.506 0.000) 0.585 1.271 ( 0.971 1.681 0.000) 1.941 1.282 ( 0.583 1.010 0.000) 1.167 1.294 ( 0.426 0.738 0.000) 0.853 1.297 ( 0.225 0.390 0.000) 0.450 1.317 ( 0.054 0.093 0.000) 0.107 1.323 ( 0.516 0.894 0.000) 1.032 1.333 ( 1.046 1.813 0.000) 2.093 1.334 ( -0.823 -1.425 0.000) 1.646 1.362 ( 0.856 1.482 0.000) 1.712 1.373 ( 0.194 0.336 0.000) 0.388 1.389 ( 0.255 0.442 0.000) 0.511 1.393 ( -3.621 -6.271 0.000) 7.241 1.440 ( -1.743 -3.020 0.000) 3.487 1.463 ( -2.537 -4.395 0.000) 5.075 1.477 ( -0.220 -0.381 0.000) 0.440 1.505 ( -1.929 -3.341 0.000) 3.858 1.570 ( 2.119 3.671 0.000) 4.239 1.604 ( -0.409 -0.708 0.000) 0.817 1.637 ( -1.183 -2.049 0.000) 2.366 1.714 ( -1.155 -2.001 0.000) 2.310 1.775 ( 1.194 2.067 0.000) 2.387 1.846 ( -0.483 -0.836 0.000) 0.966 1.889 ( -1.015 -1.758 0.000) 2.030 1.993 ( -0.017 -0.029 0.000) 0.033 2.017 ( -0.224 -0.387 0.000) 0.447 2.161 ( -0.160 -0.277 0.000) 0.319 2.245 ( 0.989 1.713 0.000) 1.978 2.429 ( 1.327 2.299 0.000) 2.654 2.477 ( 0.759 1.314 0.000) 1.518 2.478 ( 0.046 0.080 0.000) 0.092 2.507 ( -0.520 -0.901 0.000) 1.041 2.529 ( -0.865 -1.499 0.000) 1.731 2.542 ( 0.910 1.576 0.000) 1.820 2.570 ( 0.297 0.515 0.000) 0.594 2.587 ( 0.320 0.554 0.000) 0.640 2.668 ( 0.119 0.206 0.000) 0.238 2.742 ( 0.925 1.603 0.000) 1.851 2.757 ( 0.455 0.788 0.000) 0.910 2.823 ( -1.337 -2.316 0.000) 2.675 2.909 ( 1.231 2.131 0.000) 2.461 2.959 ( -0.839 -1.454 0.000) 1.678 3.246 ( 6.158 10.665 0.000) 12.315 3.409 ( -0.354 -0.614 0.000) 0.709 3.504 ( -5.116 -8.861 0.000) 10.232 3.616 ( 0.780 1.350 0.000) 1.559 3.825 ( -1.204 -2.085 0.000) 2.407 3.832 ( -0.570 -0.988 0.000) 1.140 5.713 ( -0.609 -1.055 0.000) 1.218 5.839 ( 2.854 4.943 0.000) 5.707 5.963 ( -1.444 -2.501 0.000) 2.888 6.300 ( -1.170 -2.026 0.000) 2.340 6.528 ( 3.573 6.189 0.000) 7.146 6.741 ( 4.677 8.101 0.000) 9.355 6.744 ( -4.058 -7.029 0.000) 8.117 6.884 ( -3.093 -5.357 0.000) 6.186 6.952 ( -1.848 -3.201 0.000) 3.696 7.549 ( -1.792 -3.104 0.000) 3.584 7.982 ( 4.126 7.147 0.000) 8.253 8.120 ( 2.735 4.738 0.000) 5.471 8.214 ( 3.419 5.922 0.000) 6.838 8.228 ( -4.746 -8.220 0.000) 9.491 8.316 ( -3.338 -5.782 0.000) 6.676 8.479 ( -3.940 -6.825 0.000) 7.880 8.962 ( 0.042 0.072 0.000) 0.083 8.995 ( -0.866 -1.500 0.000) 1.732 ======================= Grid point 55 (9/16) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 0.000 0.000 12.103) 12.103 0.202 ( -0.000 0.000 12.103) 12.103 0.394 ( 0.000 0.000 -9.983) 9.983 0.394 ( -0.000 0.000 -9.983) 9.983 0.451 ( 0.000 -0.000 24.836) 24.836 0.467 ( 0.000 0.000 4.938) 4.938 0.467 ( 0.000 -0.000 4.938) 4.938 0.542 ( -0.000 -0.000 -2.919) 2.919 0.542 ( 0.000 0.000 -2.919) 2.919 0.579 ( 0.000 0.000 1.833) 1.833 0.616 ( -0.000 0.000 -2.216) 2.216 0.801 ( 0.000 -0.000 -15.709) 15.709 0.908 ( -0.000 0.000 2.470) 2.470 0.911 ( 0.000 -0.000 1.002) 1.002 0.911 ( 0.000 -0.000 1.002) 1.002 0.923 ( 0.000 -0.000 -0.437) 0.437 0.923 ( 0.000 -0.000 -0.437) 0.437 0.951 ( 0.000 -0.000 -2.257) 2.257 1.081 ( 0.000 -0.000 0.094) 0.094 1.082 ( -0.000 -0.000 -0.096) 0.096 1.113 ( 0.000 0.000 0.609) 0.609 1.117 ( 0.000 0.000 0.342) 0.342 1.169 ( 0.000 0.000 0.890) 0.890 1.184 ( 0.000 -0.000 -0.703) 0.703 1.185 ( -0.000 0.000 1.837) 1.837 1.185 ( 0.000 0.000 1.837) 1.837 1.218 ( 0.000 -0.000 -1.886) 1.886 1.218 ( 0.000 0.000 -1.886) 1.886 1.274 ( 0.000 0.000 0.513) 0.513 1.274 ( 0.000 -0.000 0.513) 0.513 1.280 ( 0.000 -0.000 -0.261) 0.261 1.280 ( 0.000 0.000 -0.261) 0.261 1.431 ( -0.000 0.000 0.473) 0.473 1.431 ( 0.000 -0.000 0.473) 0.473 1.438 ( 0.000 -0.000 -0.233) 0.233 1.438 ( -0.000 0.000 -0.233) 0.233 1.477 ( -0.000 0.000 3.812) 3.812 1.526 ( 0.000 -0.000 0.600) 0.600 1.526 ( 0.000 0.000 0.600) 0.600 1.541 ( 0.000 0.000 -1.030) 1.030 1.541 ( -0.000 0.000 -1.030) 1.030 1.583 ( 0.000 0.000 -8.887) 8.887 1.760 ( -0.000 0.000 2.083) 2.083 1.760 ( 0.000 -0.000 2.083) 2.083 1.801 ( -0.000 -0.000 -2.384) 2.384 1.801 ( -0.000 0.000 -2.384) 2.384 1.916 ( 0.000 0.000 5.464) 5.464 1.975 ( 0.000 -0.000 -2.035) 2.035 2.134 ( 0.000 -0.000 0.897) 0.897 2.134 ( -0.000 0.000 0.897) 0.897 2.145 ( 0.000 0.000 -0.301) 0.301 2.145 ( 0.000 -0.000 -0.301) 0.301 2.155 ( 0.000 -0.000 4.396) 4.396 2.221 ( 0.000 -0.000 -2.750) 2.750 2.450 ( 0.000 0.000 -0.696) 0.696 2.450 ( -0.000 0.000 -0.696) 0.696 2.467 ( 0.000 0.000 -2.370) 2.370 2.467 ( 0.000 0.000 -2.370) 2.370 2.575 ( 0.000 0.000 2.518) 2.518 2.575 ( 0.000 0.000 2.518) 2.518 2.602 ( 0.000 0.000 -0.021) 0.021 2.602 ( -0.000 0.000 -0.021) 0.021 2.678 ( -0.000 0.000 5.321) 5.321 2.678 ( -0.000 0.000 5.321) 5.321 2.773 ( 0.000 -0.000 -4.700) 4.700 2.773 ( 0.000 0.000 -4.700) 4.700 3.017 ( -0.000 -0.000 7.608) 7.608 3.192 ( 0.000 0.000 -12.189) 12.189 3.652 ( 0.000 0.000 10.315) 10.315 3.802 ( -0.000 -0.000 -7.158) 7.158 4.045 ( -0.000 0.000 2.634) 2.634 4.082 ( -0.000 0.000 -1.594) 1.594 5.626 ( 0.000 0.000 10.359) 10.359 5.626 ( 0.000 0.000 10.359) 10.359 5.874 ( 0.000 0.000 -18.126) 18.126 5.874 ( 0.000 0.000 -18.126) 18.126 6.829 ( 0.000 -0.000 26.418) 26.418 6.829 ( 0.000 -0.000 26.418) 26.418 7.283 ( 0.000 0.000 -26.358) 26.358 7.283 ( -0.000 0.000 -26.358) 26.358 7.566 ( 0.000 0.000 6.869) 6.869 7.696 ( -0.000 0.000 -7.100) 7.100 8.020 ( 0.000 -0.000 15.874) 15.874 8.020 ( 0.000 -0.000 15.874) 15.874 8.225 ( 0.000 0.000 -8.260) 8.260 8.225 ( 0.000 0.000 -8.260) 8.260 8.563 ( 0.000 0.000 1.797) 1.797 8.593 ( -0.000 -0.000 -1.426) 1.426 9.198 ( 0.000 0.000 2.471) 2.471 9.244 ( 0.000 -0.000 -2.476) 2.476 ======================= Grid point 56 (10/16) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 8.816 5.090 5.086) 11.380 0.401 ( 7.466 4.311 11.061) 14.024 0.453 ( 3.810 2.199 -5.958) 7.406 0.492 ( 1.968 1.136 4.246) 4.816 0.524 ( 10.994 6.347 3.529) 13.176 0.558 ( 9.923 5.729 -7.794) 13.858 0.560 ( 1.758 1.015 -2.162) 2.966 0.627 ( 5.850 3.378 -5.546) 8.740 0.645 ( 4.975 2.872 1.616) 5.968 0.682 ( 4.961 2.864 -3.016) 6.474 0.703 ( 13.540 7.817 10.091) 18.608 0.847 ( 5.000 2.887 -4.516) 7.330 0.931 ( 1.456 0.840 1.110) 2.014 0.931 ( 0.963 0.556 0.243) 1.138 0.961 ( 3.707 2.140 1.043) 4.405 0.991 ( 4.824 2.785 -0.799) 5.628 0.992 ( 3.334 1.925 -1.704) 4.210 1.002 ( 5.286 3.052 -1.719) 6.341 1.069 ( -0.775 -0.448 0.105) 0.902 1.074 ( -0.586 -0.338 -0.235) 0.716 1.089 ( -0.913 -0.527 1.140) 1.553 1.101 ( -0.628 -0.363 -0.192) 0.751 1.172 ( -0.534 -0.308 1.483) 1.606 1.181 ( 0.796 0.460 0.750) 1.186 1.207 ( 1.497 0.865 -0.415) 1.778 1.219 ( 0.102 0.059 -1.593) 1.597 1.232 ( 1.719 0.993 0.766) 2.128 1.247 ( 1.411 0.815 -0.956) 1.889 1.250 ( -3.256 -1.880 6.406) 7.428 1.272 ( -0.142 -0.082 0.517) 0.543 1.279 ( -0.127 -0.073 -0.266) 0.304 1.282 ( 0.544 0.314 0.321) 0.705 1.286 ( 0.375 0.216 -0.143) 0.455 1.343 ( -4.004 -2.312 -4.364) 6.358 1.425 ( -0.433 -0.250 0.396) 0.638 1.429 ( -0.684 -0.395 -0.039) 0.791 1.474 ( -3.049 -1.760 3.387) 4.885 1.511 ( -1.081 -0.624 0.803) 1.484 1.529 ( -0.812 -0.469 -1.435) 1.715 1.534 ( -0.599 -0.346 -1.709) 1.844 1.638 ( 1.846 1.066 -3.005) 3.684 1.673 ( 3.491 2.016 -4.902) 6.347 1.739 ( -1.738 -1.004 2.293) 3.047 1.780 ( -1.789 -1.033 -2.184) 3.006 1.780 ( 0.945 0.546 2.118) 2.383 1.818 ( 0.675 0.390 -1.627) 1.804 1.914 ( 0.220 0.127 1.576) 1.596 1.953 ( -2.109 -1.218 -2.349) 3.383 2.071 ( -3.763 -2.173 2.381) 4.955 2.078 ( -3.859 -2.228 1.464) 4.691 2.138 ( 0.266 0.154 1.049) 1.093 2.152 ( 0.510 0.295 -0.510) 0.779 2.251 ( 6.859 3.960 1.986) 8.165 2.285 ( 6.369 3.677 -1.413) 7.489 2.448 ( -0.192 -0.111 -0.605) 0.644 2.466 ( -0.116 -0.067 -2.383) 2.387 2.530 ( 0.529 0.306 1.953) 2.047 2.554 ( 4.464 2.577 -0.998) 5.250 2.567 ( -0.614 -0.354 2.378) 2.481 2.587 ( 3.029 1.749 -1.810) 3.938 2.588 ( -0.790 -0.456 -1.295) 1.584 2.592 ( -0.783 -0.452 0.054) 0.906 2.679 ( 0.042 0.024 5.006) 5.006 2.722 ( 3.609 2.084 5.158) 6.631 2.769 ( -0.377 -0.218 -4.481) 4.502 2.802 ( 1.828 1.056 -3.897) 4.432 3.038 ( 2.185 1.261 8.595) 8.958 3.216 ( 2.613 1.508 -11.346) 11.740 3.643 ( -0.470 -0.272 9.364) 9.379 3.785 ( -1.273 -0.735 -7.201) 7.350 4.000 ( -3.464 -2.000 3.118) 5.072 4.042 ( -3.128 -1.806 -1.727) 4.004 5.656 ( 2.202 1.271 10.007) 10.325 5.795 ( 11.631 6.715 13.090) 18.755 5.896 ( 1.718 0.992 -17.798) 17.909 6.083 ( 9.143 5.279 -10.286) 14.740 6.370 ( -15.053 -8.691 14.023) 22.333 6.815 ( -0.933 -0.538 26.355) 26.377 6.829 ( -22.180 -12.805 -27.031) 37.237 7.266 ( -1.146 -0.662 -26.263) 26.296 7.567 ( -4.861 -2.806 13.331) 14.464 7.659 ( -5.922 -3.419 3.130) 7.521 8.003 ( -1.349 -0.779 15.920) 15.996 8.209 ( -1.370 -0.791 -8.296) 8.445 8.278 ( 7.775 4.489 4.970) 10.262 8.391 ( 2.512 1.450 5.267) 6.013 8.448 ( -4.021 -2.322 -7.608) 8.913 8.544 ( 0.021 0.012 -6.080) 6.080 9.154 ( -3.272 -1.889 1.294) 3.993 9.181 ( -4.533 -2.617 -1.580) 5.467 ======================= Grid point 57 (11/16) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 1.976 1.141 1.066) 2.519 0.522 ( 1.293 0.747 -2.525) 2.934 0.583 ( 7.663 4.424 6.121) 10.760 0.600 ( 7.258 4.190 4.118) 9.337 0.660 ( 5.833 3.368 -1.269) 6.854 0.711 ( 4.317 2.492 -8.685) 10.014 0.775 ( 4.945 2.855 1.284) 5.853 0.798 ( 9.623 5.556 -0.192) 11.114 0.817 ( 5.275 3.045 -4.016) 7.296 0.828 ( 9.037 5.218 -2.509) 10.733 0.953 ( 0.705 0.407 0.511) 0.961 0.967 ( 1.071 0.619 -0.625) 1.386 1.003 ( 4.866 2.809 5.302) 7.725 1.032 ( 9.989 5.767 2.608) 11.825 1.049 ( -0.292 -0.168 0.025) 0.338 1.057 ( -0.709 -0.409 -0.114) 0.826 1.062 ( 3.633 2.097 2.349) 4.808 1.093 ( 0.868 0.501 0.552) 1.144 1.094 ( 4.368 2.522 -0.183) 5.047 1.108 ( 4.862 2.807 -0.626) 5.649 1.112 ( 4.003 2.311 -0.189) 4.626 1.135 ( 3.541 2.044 -2.712) 4.906 1.168 ( 0.671 0.388 0.871) 1.166 1.201 ( 0.631 0.364 -1.706) 1.855 1.201 ( -0.115 -0.066 3.363) 3.365 1.226 ( -0.269 -0.155 1.079) 1.123 1.231 ( 1.454 0.840 1.553) 2.287 1.256 ( 2.124 1.226 -1.122) 2.697 1.267 ( -0.081 -0.047 0.428) 0.438 1.274 ( -0.168 -0.097 -0.404) 0.449 1.282 ( 0.607 0.350 0.497) 0.859 1.293 ( 0.043 0.025 -0.032) 0.059 1.294 ( 0.493 0.285 0.073) 0.574 1.318 ( 0.292 0.169 -2.916) 2.935 1.399 ( -2.056 -1.187 3.447) 4.186 1.407 ( -0.902 -0.521 0.489) 1.150 1.415 ( -0.213 -0.123 -0.257) 0.355 1.483 ( -0.944 -0.545 1.066) 1.524 1.484 ( -2.651 -1.531 -5.325) 6.142 1.516 ( -0.780 -0.450 -2.564) 2.718 1.646 ( -0.903 -0.521 2.204) 2.438 1.675 ( -3.541 -2.044 2.426) 4.754 1.709 ( -0.316 -0.182 -2.879) 2.902 1.712 ( -3.820 -2.205 -1.723) 4.735 1.795 ( 0.454 0.262 4.832) 4.860 1.807 ( -1.367 -0.789 1.156) 1.957 1.890 ( -2.371 -1.369 -2.429) 3.660 1.914 ( -1.213 -0.700 -4.287) 4.510 2.009 ( -1.293 -0.746 1.924) 2.435 2.031 ( -0.473 -0.273 -0.214) 0.586 2.146 ( 0.393 0.227 1.279) 1.357 2.164 ( 0.387 0.223 -0.572) 0.725 2.398 ( 4.038 2.332 1.982) 5.067 2.431 ( 5.007 2.891 -1.628) 6.006 2.441 ( -0.380 -0.220 -0.550) 0.704 2.459 ( -0.517 -0.299 -2.247) 2.325 2.494 ( -0.731 -0.422 3.995) 4.083 2.552 ( -0.448 -0.259 1.989) 2.055 2.559 ( -0.555 -0.321 -2.510) 2.591 2.571 ( -0.788 -0.455 0.264) 0.947 2.679 ( 3.674 2.121 -0.625) 4.288 2.679 ( 0.019 0.011 4.156) 4.156 2.687 ( 5.097 2.943 -2.642) 6.451 2.756 ( -0.591 -0.341 -3.974) 4.032 2.833 ( 4.506 2.602 0.361) 5.216 2.853 ( 2.664 1.538 -1.575) 3.456 3.123 ( 4.317 2.493 10.706) 11.810 3.297 ( 3.343 1.930 -9.121) 9.905 3.628 ( -0.919 -0.530 6.255) 6.345 3.734 ( -3.390 -1.957 -6.049) 7.205 3.905 ( -3.558 -2.054 3.496) 5.395 3.952 ( -3.622 -2.091 -1.947) 4.614 5.713 ( 2.079 1.200 9.498) 9.797 5.943 ( 1.866 1.077 -17.273) 17.407 5.962 ( -4.819 -2.782 16.125) 17.058 6.116 ( 7.866 4.541 19.051) 21.105 6.296 ( -6.487 -3.745 -22.536) 23.748 6.551 ( 3.833 2.213 -28.264) 28.608 6.802 ( 0.110 0.063 25.868) 25.869 7.242 ( -0.616 -0.356 -25.517) 25.527 7.359 ( -10.127 -5.847 16.260) 20.028 7.517 ( -4.937 -2.850 2.344) 6.164 7.961 ( -1.919 -1.108 15.419) 15.577 8.091 ( -11.638 -6.719 9.171) 16.270 8.160 ( -2.463 -1.422 -8.048) 8.536 8.304 ( -6.754 -3.900 -13.744) 15.803 8.580 ( 5.861 3.384 2.858) 7.347 8.617 ( 3.233 1.866 -0.184) 3.737 9.039 ( -5.398 -3.116 1.873) 6.508 9.080 ( -3.467 -2.001 -2.326) 4.630 ======================= Grid point 58 (12/16) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.568 0.328 1.230) 1.394 0.540 ( 0.353 0.204 -1.313) 1.375 0.737 ( 4.126 2.382 1.283) 4.934 0.750 ( 4.284 2.473 2.883) 5.725 0.790 ( 4.028 2.325 -0.276) 4.659 0.798 ( 2.492 1.439 -5.808) 6.482 0.858 ( 1.795 1.036 -0.624) 2.164 0.892 ( 0.050 0.029 -3.697) 3.697 0.951 ( 1.898 1.096 2.493) 3.320 0.964 ( -0.226 -0.130 -0.057) 0.267 0.966 ( 0.021 0.012 -0.900) 0.901 0.981 ( 2.180 1.259 -0.498) 2.566 1.040 ( 0.816 0.471 4.371) 4.471 1.063 ( 1.822 1.052 0.456) 2.153 1.069 ( 0.873 0.504 -0.319) 1.057 1.084 ( 2.197 1.268 -0.344) 2.560 1.120 ( -1.278 -0.738 -0.007) 1.476 1.122 ( 1.559 0.900 5.310) 5.606 1.136 ( 0.148 0.086 -1.811) 1.819 1.159 ( 0.692 0.400 2.797) 2.909 1.199 ( 1.469 0.848 -2.613) 3.115 1.206 ( -1.446 -0.835 2.344) 2.878 1.216 ( 0.390 0.225 -2.382) 2.424 1.226 ( 0.147 0.085 2.003) 2.011 1.239 ( 2.415 1.395 0.175) 2.795 1.251 ( 1.328 0.767 1.463) 2.119 1.264 ( 0.407 0.235 0.150) 0.493 1.265 ( 0.291 0.168 0.096) 0.350 1.278 ( -0.751 -0.434 -1.061) 1.371 1.280 ( 0.328 0.190 0.471) 0.605 1.291 ( -0.179 -0.103 -0.637) 0.670 1.298 ( 0.396 0.228 -1.505) 1.573 1.332 ( 3.144 1.815 -1.340) 3.870 1.341 ( 1.896 1.094 -2.005) 2.969 1.414 ( 1.901 1.098 0.999) 2.412 1.417 ( 2.260 1.305 0.619) 2.681 1.437 ( 1.586 0.916 -1.589) 2.425 1.442 ( 0.029 0.017 -2.922) 2.923 1.484 ( 1.895 1.094 0.981) 2.398 1.507 ( 0.539 0.311 -1.641) 1.755 1.572 ( -4.629 -2.673 1.966) 5.695 1.600 ( -5.153 -2.975 -1.196) 6.069 1.616 ( -0.860 -0.496 1.468) 1.772 1.672 ( -1.496 -0.864 -4.392) 4.719 1.777 ( -1.263 -0.729 5.044) 5.251 1.795 ( -0.616 -0.356 4.286) 4.344 1.832 ( -2.354 -1.359 1.411) 3.063 1.874 ( -0.554 -0.320 -4.687) 4.731 1.998 ( -0.211 -0.122 0.695) 0.737 2.031 ( 0.259 0.149 -3.034) 3.048 2.154 ( 0.224 0.130 1.316) 1.342 2.169 ( 0.054 0.031 -0.122) 0.137 2.420 ( -0.355 -0.205 5.712) 5.726 2.434 ( -0.134 -0.077 -1.042) 1.053 2.445 ( -0.490 -0.283 -1.823) 1.909 2.506 ( 1.226 0.708 -3.836) 4.089 2.529 ( 1.679 0.969 2.542) 3.197 2.549 ( 0.138 0.080 1.536) 1.544 2.556 ( -0.456 -0.263 0.757) 0.922 2.570 ( 0.897 0.518 -1.432) 1.767 2.677 ( -0.046 -0.026 3.488) 3.488 2.744 ( -0.324 -0.187 -3.541) 3.561 2.750 ( 1.830 1.056 0.587) 2.193 2.785 ( 2.438 1.408 -3.585) 4.558 2.878 ( 0.664 0.384 1.933) 2.080 2.944 ( 2.518 1.454 -5.157) 5.920 3.230 ( 4.136 2.388 9.013) 10.200 3.347 ( 0.274 0.158 -3.888) 3.901 3.596 ( -1.232 -0.711 0.921) 1.695 3.633 ( -3.522 -2.034 -2.696) 4.879 3.845 ( -1.398 -0.807 3.411) 3.774 3.903 ( -0.510 -0.295 -2.947) 3.006 5.745 ( 0.608 0.351 9.549) 9.575 5.861 ( -2.181 -1.259 13.616) 13.847 5.976 ( 0.736 0.425 -17.270) 17.291 6.148 ( -3.318 -1.915 -18.643) 19.032 6.273 ( 3.447 1.990 18.180) 18.611 6.688 ( 3.723 2.149 -28.657) 28.978 6.815 ( 0.611 0.353 25.068) 25.078 7.170 ( -4.379 -2.528 18.687) 19.359 7.237 ( 0.033 0.019 -24.107) 24.107 7.451 ( -0.429 -0.248 -10.162) 10.174 7.846 ( -6.931 -4.002 20.220) 21.746 7.924 ( -0.888 -0.513 14.095) 14.133 8.107 ( -1.471 -0.849 -7.390) 7.582 8.176 ( -3.093 -1.786 -17.560) 17.919 8.640 ( 0.760 0.439 6.643) 6.700 8.686 ( 1.500 0.866 -0.177) 1.741 8.939 ( -2.324 -1.341 3.190) 4.168 9.019 ( -1.342 -0.775 -4.780) 5.025 ======================= Grid point 63 (13/16) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 3.774 6.538 0.159) 7.551 0.517 ( 3.693 6.396 6.807) 10.044 0.532 ( 2.583 4.475 -1.995) 5.539 0.588 ( 4.334 7.507 4.322) 9.686 0.647 ( 3.257 5.641 1.234) 6.629 0.656 ( 1.842 3.191 -4.582) 5.880 0.704 ( 5.116 8.860 -2.770) 10.599 0.710 ( 3.865 6.694 -4.300) 8.845 0.786 ( 4.374 7.577 -3.033) 9.259 0.791 ( 4.791 8.299 -2.278) 9.850 0.936 ( 6.174 10.694 4.468) 13.132 0.951 ( 3.487 6.040 3.530) 7.817 0.972 ( 1.233 2.136 0.493) 2.515 0.981 ( 2.037 3.528 1.418) 4.314 1.025 ( 3.027 5.243 0.543) 6.078 1.039 ( 1.040 1.801 -0.042) 2.080 1.051 ( -0.176 -0.305 -0.010) 0.352 1.061 ( -0.358 -0.619 -0.378) 0.809 1.085 ( 1.813 3.139 -0.209) 3.631 1.094 ( 0.162 0.281 0.164) 0.363 1.095 ( 2.857 4.949 -1.847) 6.005 1.111 ( 2.232 3.866 -1.659) 4.762 1.160 ( -0.240 -0.415 2.759) 2.801 1.197 ( 0.551 0.954 -0.786) 1.353 1.205 ( -0.697 -1.207 3.331) 3.611 1.221 ( 0.253 0.438 0.366) 0.624 1.236 ( -0.950 -1.646 0.011) 1.900 1.243 ( 1.270 2.200 -1.104) 2.770 1.269 ( -0.098 -0.170 0.519) 0.555 1.274 ( 0.327 0.566 0.447) 0.792 1.286 ( 0.906 1.570 -0.228) 1.827 1.291 ( 0.207 0.359 0.005) 0.414 1.291 ( 0.251 0.435 -0.007) 0.503 1.315 ( 0.400 0.693 -3.171) 3.270 1.411 ( -0.901 -1.561 1.264) 2.202 1.411 ( -0.774 -1.341 0.330) 1.583 1.422 ( -1.299 -2.249 2.426) 3.554 1.489 ( -0.596 -1.032 1.318) 1.777 1.500 ( -1.375 -2.381 -4.660) 5.410 1.518 ( -0.475 -0.822 -1.077) 1.436 1.675 ( 0.325 0.562 0.182) 0.674 1.686 ( -1.561 -2.704 1.680) 3.546 1.705 ( 0.007 0.012 -1.399) 1.399 1.728 ( -2.124 -3.680 -2.448) 4.904 1.786 ( -0.091 -0.158 3.963) 3.967 1.815 ( -0.795 -1.377 0.330) 1.624 1.903 ( -1.668 -2.889 -2.563) 4.207 1.913 ( -0.239 -0.414 -4.091) 4.118 2.020 ( -1.266 -2.193 2.007) 3.231 2.032 ( -0.617 -1.069 0.869) 1.510 2.158 ( 0.597 1.035 0.733) 1.402 2.168 ( 0.651 1.128 -0.203) 1.318 2.365 ( 3.276 5.674 1.259) 6.672 2.379 ( 2.430 4.208 -0.041) 4.859 2.462 ( 0.722 1.250 -0.739) 1.621 2.467 ( 0.128 0.221 -1.684) 1.704 2.507 ( -0.973 -1.686 2.335) 3.040 2.553 ( -0.443 -0.768 1.471) 1.717 2.559 ( -0.460 -0.797 -0.976) 1.341 2.583 ( -0.299 -0.518 -0.405) 0.722 2.643 ( 1.416 2.453 -0.823) 2.949 2.644 ( 2.445 4.235 -2.296) 5.402 2.691 ( 0.720 1.247 4.500) 4.725 2.773 ( 0.487 0.843 -3.786) 3.909 2.799 ( 2.686 4.652 1.411) 5.554 2.831 ( 1.087 1.882 -1.977) 2.938 3.090 ( 2.069 3.584 10.525) 11.310 3.272 ( 1.997 3.458 -10.155) 10.912 3.634 ( -0.358 -0.620 7.287) 7.322 3.753 ( -1.467 -2.540 -6.666) 7.283 3.928 ( -2.447 -4.238 3.565) 6.054 3.974 ( -2.511 -4.349 -1.828) 5.344 5.718 ( 2.332 4.039 9.594) 10.668 5.947 ( 2.096 3.631 -14.119) 14.729 5.988 ( 5.273 9.134 10.887) 15.158 6.043 ( -4.859 -8.415 22.110) 24.151 6.348 ( 3.734 6.467 -26.920) 27.936 6.484 ( -8.947 -15.497 -25.685) 31.303 6.834 ( 1.317 2.282 26.110) 26.242 7.240 ( 0.214 0.370 -14.154) 14.161 7.491 ( -6.062 -10.500 11.324) 16.590 7.517 ( -2.123 -3.677 5.057) 6.603 7.942 ( -4.753 -8.232 2.477) 9.823 8.073 ( -3.663 -6.345 -10.393) 12.715 8.277 ( -2.062 -3.572 12.624) 13.281 8.431 ( -1.775 -3.074 -5.579) 6.613 8.521 ( 3.766 6.523 -0.213) 7.535 8.530 ( 1.000 1.732 -1.654) 2.595 9.086 ( -3.242 -5.614 -0.233) 6.487 9.088 ( -2.358 -4.084 -0.461) 4.738 ======================= Grid point 64 (14/16) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -1.941 6.604 0.780) 6.927 0.593 ( -1.495 5.342 -1.170) 5.669 0.676 ( 6.045 4.248 2.373) 7.760 0.735 ( 4.428 2.133 -3.808) 6.218 0.753 ( 3.090 8.003 3.702) 9.344 0.790 ( 4.698 4.423 2.567) 6.944 0.839 ( 3.478 5.057 -3.467) 7.049 0.864 ( 3.669 4.619 -4.851) 7.637 0.933 ( 2.648 3.738 0.084) 4.582 0.947 ( 3.845 4.579 -0.538) 6.003 0.992 ( -1.430 2.306 -1.115) 2.934 0.996 ( -2.323 3.030 -1.238) 4.014 1.040 ( 0.043 0.549 3.127) 3.175 1.045 ( 0.151 -0.424 0.042) 0.452 1.047 ( 1.011 0.296 0.741) 1.288 1.079 ( 0.048 0.222 -0.748) 0.782 1.102 ( 2.629 1.179 3.035) 4.185 1.122 ( 5.269 2.094 1.686) 5.915 1.127 ( 1.784 -0.794 1.149) 2.266 1.139 ( 2.041 0.627 -0.487) 2.190 1.142 ( 0.882 -1.071 -0.907) 1.657 1.183 ( 1.732 1.752 -2.377) 3.424 1.206 ( 1.498 1.898 1.363) 2.776 1.213 ( 0.968 0.778 0.223) 1.262 1.218 ( 1.663 2.342 2.855) 4.050 1.221 ( 0.405 -1.124 1.528) 1.940 1.263 ( 1.801 2.376 -0.788) 3.084 1.270 ( -0.006 1.035 0.933) 1.394 1.276 ( 0.759 0.655 -0.331) 1.055 1.290 ( 0.304 1.377 -1.442) 2.016 1.294 ( 0.243 0.230 0.135) 0.361 1.310 ( 1.347 2.119 0.436) 2.549 1.326 ( -0.340 1.143 -0.894) 1.490 1.340 ( 0.215 3.343 -0.213) 3.357 1.379 ( -0.351 -1.585 0.938) 1.875 1.399 ( 1.801 -0.850 -0.507) 2.055 1.413 ( 1.320 1.868 -0.671) 2.384 1.440 ( -0.775 -1.872 -4.593) 5.020 1.480 ( -0.157 0.146 1.205) 1.224 1.502 ( -0.517 -0.683 -0.845) 1.203 1.587 ( -3.239 -5.728 1.573) 6.766 1.614 ( -3.384 -5.929 -1.349) 6.959 1.668 ( -2.679 0.736 1.670) 3.242 1.705 ( -0.782 -0.270 -1.812) 1.992 1.772 ( -0.618 -2.220 3.968) 4.589 1.782 ( 0.399 -1.541 4.782) 5.040 1.852 ( -1.981 -1.992 -2.760) 3.938 1.878 ( -0.932 -2.366 -5.091) 5.691 2.003 ( -0.440 0.231 1.171) 1.272 2.021 ( 0.478 -0.450 -1.028) 1.220 2.170 ( -0.502 1.319 1.226) 1.870 2.189 ( -0.282 1.861 -0.719) 2.015 2.424 ( 0.285 1.012 3.389) 3.548 2.455 ( 0.669 1.357 -0.595) 1.625 2.470 ( -0.201 1.420 -0.744) 1.616 2.491 ( 0.537 0.888 -0.326) 1.087 2.506 ( 1.411 1.790 0.631) 2.365 2.546 ( 0.391 -0.398 -0.469) 0.729 2.552 ( -0.528 0.603 1.119) 1.376 2.575 ( -0.278 0.323 -1.270) 1.340 2.676 ( 1.079 -0.137 1.680) 2.001 2.699 ( 0.758 0.264 -1.105) 1.366 2.742 ( 2.915 1.604 -0.021) 3.327 2.788 ( -0.178 1.986 -3.442) 3.978 2.875 ( 1.210 1.929 0.844) 2.428 2.907 ( 3.393 2.973 -3.198) 5.530 3.186 ( 4.114 4.100 10.659) 12.139 3.341 ( 1.632 2.260 -7.055) 7.585 3.611 ( -1.244 -1.099 2.845) 3.294 3.662 ( -3.815 -5.133 -2.719) 6.949 3.856 ( -1.722 -2.171 1.942) 3.384 3.890 ( -0.887 -3.533 -1.757) 4.044 5.792 ( -0.383 5.606 9.605) 11.128 5.891 ( -3.956 -3.070 14.982) 15.797 6.019 ( 0.473 4.840 -15.165) 15.925 6.146 ( 5.810 -1.612 9.902) 11.593 6.216 ( -6.647 -2.722 -17.756) 19.154 6.505 ( 9.482 -5.165 -26.063) 28.211 6.903 ( -0.688 8.530 26.366) 27.720 7.214 ( -7.283 -3.142 14.459) 16.492 7.339 ( 2.416 1.037 -9.033) 9.408 7.447 ( -3.123 -0.569 -3.454) 4.691 7.724 ( -4.673 -12.759 2.639) 13.841 7.983 ( 2.434 -8.600 -17.189) 19.374 8.195 ( -8.060 6.111 11.087) 15.007 8.312 ( -7.808 0.833 -3.924) 8.778 8.580 ( 5.046 -4.264 5.191) 8.402 8.616 ( 2.717 -0.447 1.135) 2.978 8.969 ( -3.487 -3.148 0.901) 4.783 9.014 ( -0.943 -3.671 -3.403) 5.093 ======================= Grid point 65 (15/16) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -3.551 6.151 0.808) 7.148 0.605 ( -3.033 5.253 -0.661) 6.101 0.769 ( -0.537 0.931 0.564) 1.214 0.797 ( 0.681 -1.180 -1.394) 1.949 0.852 ( -3.079 5.334 0.916) 6.227 0.871 ( -0.574 0.994 0.891) 1.453 0.906 ( 0.111 -0.193 -1.799) 1.812 0.910 ( -3.515 6.089 -2.066) 7.328 0.950 ( -1.084 1.878 0.457) 2.216 0.960 ( 0.343 -0.593 -0.287) 0.743 0.969 ( -0.468 0.810 0.677) 1.155 1.001 ( -0.515 0.892 -0.431) 1.116 1.059 ( -0.458 0.794 2.445) 2.611 1.070 ( 0.031 -0.054 0.015) 0.064 1.074 ( 0.384 -0.665 0.421) 0.876 1.097 ( 1.024 -1.773 0.348) 2.076 1.105 ( 0.268 -0.464 0.334) 0.631 1.117 ( 0.229 -0.396 -1.249) 1.330 1.133 ( 0.523 -0.905 3.173) 3.341 1.145 ( 0.625 -1.082 1.177) 1.717 1.196 ( -0.138 0.239 -0.759) 0.807 1.204 ( -0.607 1.051 0.953) 1.543 1.219 ( 0.139 -0.241 -2.865) 2.879 1.224 ( -0.122 0.212 -1.943) 1.958 1.254 ( 0.321 -0.555 1.351) 1.496 1.263 ( -0.332 0.574 0.307) 0.731 1.278 ( -0.231 0.401 -0.010) 0.463 1.279 ( -0.291 0.504 0.250) 0.633 1.295 ( -0.809 1.401 0.498) 1.692 1.297 ( -1.318 1.339 -0.648) 1.987 1.297 ( -0.881 2.469 0.184) 2.628 1.311 ( -0.350 0.607 -1.737) 1.873 1.358 ( 0.131 -0.226 -0.383) 0.464 1.361 ( -0.237 0.410 -1.546) 1.617 1.386 ( 0.960 -1.662 2.757) 3.360 1.424 ( 1.015 -1.758 -1.076) 2.298 1.440 ( 0.536 -0.928 0.475) 1.172 1.476 ( 0.550 -0.952 -2.141) 2.407 1.477 ( 1.841 -3.189 1.753) 4.078 1.493 ( 1.251 -2.167 -0.733) 2.608 1.496 ( 1.588 -2.751 -1.020) 3.336 1.507 ( -0.417 0.722 -1.897) 2.072 1.642 ( -1.107 1.917 3.297) 3.971 1.698 ( -1.233 2.136 -2.562) 3.556 1.756 ( 0.704 -1.219 4.883) 5.082 1.765 ( 1.001 -1.733 3.409) 3.953 1.805 ( 0.409 -0.708 0.007) 0.817 1.864 ( 0.701 -1.214 -6.003) 6.164 1.995 ( -0.192 0.333 1.905) 1.944 2.029 ( 0.159 -0.275 -2.275) 2.298 2.172 ( -0.638 1.105 1.746) 2.163 2.196 ( -1.218 2.110 -0.895) 2.596 2.431 ( -0.789 1.366 4.785) 5.039 2.455 ( -0.697 1.208 -0.433) 1.460 2.473 ( -1.302 2.256 -1.471) 2.991 2.514 ( -0.118 0.205 -3.340) 3.348 2.529 ( 0.505 -0.874 2.509) 2.704 2.548 ( 0.009 -0.015 0.722) 0.722 2.551 ( -0.159 0.275 1.028) 1.076 2.578 ( -0.200 0.346 -1.723) 1.769 2.686 ( -0.472 0.818 1.687) 1.933 2.702 ( 1.168 -2.023 -0.399) 2.370 2.792 ( -0.432 0.748 -1.793) 1.990 2.792 ( 0.607 -1.051 -2.847) 3.095 2.899 ( -0.853 1.478 2.442) 2.979 2.955 ( 0.234 -0.405 -3.581) 3.612 3.285 ( -1.486 2.574 6.139) 6.821 3.354 ( -0.651 1.128 -1.253) 1.808 3.577 ( 1.839 -3.186 -0.676) 3.740 3.585 ( 0.220 -0.382 -1.813) 1.866 3.824 ( 0.519 -0.899 2.626) 2.824 3.872 ( 1.400 -2.424 -2.569) 3.799 5.819 ( -3.534 6.122 10.051) 12.288 5.836 ( 0.576 -0.997 12.901) 12.952 6.055 ( -3.088 5.348 -15.632) 16.807 6.111 ( 0.805 -1.395 -17.991) 18.063 6.219 ( 2.525 -4.374 13.040) 13.984 6.569 ( 5.772 -9.998 -25.397) 27.897 6.953 ( -6.038 10.458 26.726) 29.328 7.102 ( 1.530 -2.649 19.138) 19.381 7.403 ( -5.390 9.336 -19.900) 22.632 7.422 ( 1.378 -2.388 -15.224) 15.472 7.582 ( 5.496 -9.519 19.505) 22.389 7.968 ( 4.501 -7.795 -20.947) 22.799 8.147 ( -6.926 11.996 10.384) 17.312 8.229 ( -1.388 2.404 -1.505) 3.158 8.608 ( 1.785 -3.092 7.522) 8.326 8.630 ( 3.206 -5.553 1.868) 6.678 8.918 ( 0.224 -0.389 0.991) 1.088 8.987 ( 1.216 -2.106 -5.137) 5.684 ======================= Grid point 72 (16/16) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 1.931 3.344 0.267) 3.871 0.714 ( 2.073 3.591 -1.448) 4.393 0.743 ( 2.208 3.825 1.563) 4.685 0.761 ( 0.632 1.095 -0.356) 1.314 0.859 ( 0.346 0.599 3.302) 3.373 0.877 ( 1.602 2.774 2.608) 4.131 0.939 ( 2.032 3.520 -3.756) 5.534 0.941 ( 0.900 1.560 -2.326) 2.941 0.975 ( 0.944 1.634 1.163) 2.217 1.008 ( -0.257 -0.444 -1.203) 1.308 1.011 ( -1.168 -2.023 2.652) 3.534 1.035 ( 1.558 2.699 -0.094) 3.117 1.046 ( 0.249 0.432 -1.733) 1.803 1.054 ( -0.158 -0.273 -1.016) 1.064 1.068 ( 0.605 1.048 0.384) 1.270 1.082 ( 0.137 0.237 -0.394) 0.480 1.102 ( -0.814 -1.410 -0.239) 1.646 1.104 ( -0.048 -0.084 -1.231) 1.235 1.146 ( 0.941 1.630 0.503) 1.948 1.150 ( 0.234 0.405 -0.806) 0.932 1.180 ( 1.091 1.889 0.278) 2.199 1.195 ( 1.890 3.273 1.148) 3.950 1.219 ( 0.191 0.330 -1.360) 1.413 1.220 ( 0.234 0.405 2.530) 2.573 1.230 ( 0.737 1.276 -0.470) 1.546 1.262 ( 0.998 1.729 -1.369) 2.421 1.285 ( 0.376 0.652 0.291) 0.807 1.291 ( 0.091 0.157 -0.228) 0.292 1.308 ( 0.782 1.355 0.217) 1.580 1.310 ( 0.758 1.313 -0.242) 1.535 1.335 ( -0.315 -0.546 1.022) 1.201 1.336 ( -0.236 -0.410 0.459) 0.659 1.349 ( 0.721 1.248 0.898) 1.698 1.351 ( -0.201 -0.348 -0.787) 0.884 1.374 ( -0.191 -0.330 -1.598) 1.643 1.381 ( 1.021 1.768 -1.065) 2.303 1.410 ( -2.661 -4.608 1.477) 5.523 1.431 ( -0.701 -1.214 0.114) 1.406 1.464 ( -1.471 -2.548 2.481) 3.848 1.466 ( -1.221 -2.114 -0.392) 2.473 1.479 ( -1.879 -3.255 -1.660) 4.109 1.536 ( 1.117 1.935 -3.894) 4.489 1.684 ( -0.192 -0.333 5.632) 5.645 1.690 ( -0.079 -0.138 4.260) 4.263 1.737 ( -0.462 -0.800 3.148) 3.281 1.765 ( 0.289 0.501 -0.426) 0.719 1.811 ( -1.235 -2.139 -3.930) 4.641 1.827 ( -0.903 -1.564 -5.860) 6.132 2.011 ( 0.114 0.198 1.119) 1.142 2.019 ( 0.154 0.268 0.065) 0.316 2.185 ( 0.140 0.242 2.420) 2.436 2.226 ( 0.704 1.219 -2.040) 2.478 2.452 ( 0.786 1.362 1.348) 2.071 2.474 ( -0.104 -0.180 -1.401) 1.417 2.494 ( 0.124 0.215 2.532) 2.544 2.497 ( 0.673 1.165 0.801) 1.566 2.524 ( -0.309 -0.536 -0.320) 0.697 2.547 ( 0.183 0.317 -0.578) 0.684 2.578 ( 0.613 1.062 0.464) 1.311 2.585 ( 0.499 0.864 -0.296) 1.041 2.671 ( -0.081 -0.140 0.637) 0.657 2.710 ( 0.224 0.389 -4.166) 4.190 2.755 ( 0.390 0.675 1.697) 1.868 2.794 ( -0.824 -1.427 -2.515) 3.007 2.921 ( 1.059 1.835 1.250) 2.460 2.944 ( 0.274 0.475 -1.332) 1.440 3.312 ( 4.250 7.361 5.857) 10.322 3.389 ( 0.946 1.639 -2.697) 3.295 3.525 ( -4.053 -7.020 2.518) 8.488 3.582 ( -0.827 -1.433 -3.541) 3.909 3.824 ( -0.927 -1.605 0.016) 1.853 3.828 ( -0.623 -1.079 -0.370) 1.300 5.824 ( -0.751 -1.301 12.444) 12.535 5.933 ( 2.803 4.855 10.750) 12.124 6.054 ( -0.916 -1.587 6.615) 6.864 6.094 ( -1.081 -1.873 -16.342) 16.484 6.247 ( 2.482 4.299 -15.140) 15.933 6.402 ( -2.291 -3.968 -21.723) 22.201 7.052 ( 1.066 1.846 21.672) 21.777 7.158 ( 1.022 1.769 25.315) 25.397 7.314 ( -0.645 -1.118 14.184) 14.243 7.416 ( -3.707 -6.421 -5.121) 9.011 7.642 ( 3.223 5.582 -24.099) 24.946 7.837 ( -3.079 -5.334 -25.638) 26.368 8.247 ( -0.215 -0.373 7.417) 7.429 8.340 ( 0.347 0.602 -2.399) 2.497 8.506 ( -0.030 -0.053 12.977) 12.977 8.571 ( -2.044 -3.541 6.230) 7.452 8.925 ( -0.503 -0.871 -2.563) 2.753 8.951 ( -1.150 -1.991 -4.343) 4.914 =================== 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 2.194 2.194 2.322 0.000 0.000 -0.000 3/13230 20.0 0.917 0.917 0.786 0.000 0.000 -0.000 3/13230 30.0 0.619 0.619 0.546 0.000 0.000 -0.000 3/13230 40.0 0.485 0.485 0.465 0.000 0.000 -0.000 3/13230 50.0 0.403 0.403 0.420 0.000 0.000 -0.000 3/13230 60.0 0.346 0.346 0.387 0.000 0.000 -0.000 3/13230 70.0 0.303 0.303 0.359 0.000 0.000 -0.000 3/13230 80.0 0.269 0.269 0.335 0.000 0.000 -0.000 3/13230 90.0 0.242 0.242 0.314 0.000 0.000 -0.000 3/13230 100.0 0.220 0.220 0.294 0.000 0.000 -0.000 3/13230 110.0 0.202 0.202 0.276 0.000 0.000 -0.000 3/13230 120.0 0.186 0.186 0.260 0.000 0.000 -0.000 3/13230 130.0 0.173 0.173 0.246 0.000 0.000 -0.000 3/13230 140.0 0.161 0.161 0.232 0.000 0.000 -0.000 3/13230 150.0 0.151 0.151 0.220 0.000 0.000 -0.000 3/13230 160.0 0.142 0.142 0.209 0.000 0.000 -0.000 3/13230 170.0 0.134 0.134 0.199 0.000 0.000 -0.000 3/13230 180.0 0.127 0.127 0.190 0.000 0.000 -0.000 3/13230 190.0 0.120 0.120 0.181 0.000 0.000 -0.000 3/13230 200.0 0.115 0.115 0.174 0.000 0.000 -0.000 3/13230 210.0 0.109 0.109 0.166 0.000 0.000 -0.000 3/13230 220.0 0.105 0.105 0.160 0.000 0.000 -0.000 3/13230 230.0 0.100 0.100 0.154 0.000 0.000 -0.000 3/13230 240.0 0.096 0.096 0.148 0.000 0.000 -0.000 3/13230 250.0 0.092 0.092 0.142 0.000 0.000 -0.000 3/13230 260.0 0.089 0.089 0.137 0.000 0.000 -0.000 3/13230 270.0 0.086 0.086 0.133 0.000 0.000 -0.000 3/13230 280.0 0.083 0.083 0.128 0.000 0.000 -0.000 3/13230 290.0 0.080 0.080 0.124 0.000 0.000 -0.000 3/13230 300.0 0.077 0.077 0.120 0.000 0.000 -0.000 3/13230 310.0 0.075 0.075 0.117 0.000 0.000 -0.000 3/13230 320.0 0.072 0.072 0.113 0.000 0.000 -0.000 3/13230 330.0 0.070 0.070 0.110 0.000 0.000 -0.000 3/13230 340.0 0.068 0.068 0.107 0.000 0.000 -0.000 3/13230 350.0 0.066 0.066 0.104 0.000 0.000 -0.000 3/13230 360.0 0.065 0.065 0.101 0.000 0.000 -0.000 3/13230 370.0 0.063 0.063 0.099 0.000 0.000 -0.000 3/13230 380.0 0.061 0.061 0.096 0.000 0.000 -0.000 3/13230 390.0 0.060 0.060 0.094 0.000 0.000 -0.000 3/13230 400.0 0.058 0.058 0.092 0.000 0.000 -0.000 3/13230 410.0 0.057 0.057 0.089 0.000 0.000 -0.000 3/13230 420.0 0.055 0.055 0.087 0.000 0.000 -0.000 3/13230 430.0 0.054 0.054 0.085 0.000 0.000 -0.000 3/13230 440.0 0.053 0.053 0.084 0.000 0.000 -0.000 3/13230 450.0 0.052 0.052 0.082 0.000 0.000 -0.000 3/13230 460.0 0.051 0.051 0.080 0.000 0.000 -0.000 3/13230 470.0 0.050 0.050 0.078 0.000 0.000 -0.000 3/13230 480.0 0.049 0.049 0.077 0.000 0.000 -0.000 3/13230 490.0 0.048 0.048 0.075 0.000 0.000 -0.000 3/13230 500.0 0.047 0.047 0.074 0.000 0.000 -0.000 3/13230 510.0 0.046 0.046 0.072 0.000 0.000 -0.000 3/13230 520.0 0.045 0.045 0.071 0.000 0.000 -0.000 3/13230 530.0 0.044 0.044 0.070 0.000 0.000 -0.000 3/13230 540.0 0.043 0.043 0.068 0.000 0.000 -0.000 3/13230 550.0 0.042 0.042 0.067 0.000 0.000 -0.000 3/13230 560.0 0.042 0.042 0.066 0.000 0.000 -0.000 3/13230 570.0 0.041 0.041 0.065 0.000 0.000 -0.000 3/13230 580.0 0.040 0.040 0.064 0.000 0.000 -0.000 3/13230 590.0 0.040 0.040 0.063 0.000 0.000 -0.000 3/13230 600.0 0.039 0.039 0.062 0.000 0.000 -0.000 3/13230 610.0 0.038 0.038 0.061 0.000 0.000 -0.000 3/13230 620.0 0.038 0.038 0.060 0.000 0.000 -0.000 3/13230 630.0 0.037 0.037 0.059 0.000 0.000 -0.000 3/13230 640.0 0.036 0.036 0.058 0.000 0.000 -0.000 3/13230 650.0 0.036 0.036 0.057 0.000 0.000 -0.000 3/13230 660.0 0.035 0.035 0.056 0.000 0.000 -0.000 3/13230 670.0 0.035 0.035 0.055 0.000 0.000 -0.000 3/13230 680.0 0.034 0.034 0.055 0.000 0.000 -0.000 3/13230 690.0 0.034 0.034 0.054 0.000 0.000 -0.000 3/13230 700.0 0.033 0.033 0.053 0.000 0.000 -0.000 3/13230 710.0 0.033 0.033 0.052 0.000 0.000 -0.000 3/13230 720.0 0.032 0.032 0.052 0.000 0.000 -0.000 3/13230 730.0 0.032 0.032 0.051 0.000 0.000 -0.000 3/13230 740.0 0.032 0.032 0.050 0.000 0.000 -0.000 3/13230 750.0 0.031 0.031 0.050 0.000 0.000 -0.000 3/13230 760.0 0.031 0.031 0.049 0.000 0.000 -0.000 3/13230 770.0 0.030 0.030 0.048 0.000 0.000 -0.000 3/13230 780.0 0.030 0.030 0.048 0.000 0.000 -0.000 3/13230 790.0 0.030 0.030 0.047 0.000 0.000 -0.000 3/13230 800.0 0.029 0.029 0.047 0.000 0.000 -0.000 3/13230 810.0 0.029 0.029 0.046 0.000 0.000 -0.000 3/13230 820.0 0.028 0.028 0.045 0.000 0.000 -0.000 3/13230 830.0 0.028 0.028 0.045 0.000 0.000 -0.000 3/13230 840.0 0.028 0.028 0.044 0.000 0.000 -0.000 3/13230 850.0 0.027 0.027 0.044 0.000 0.000 -0.000 3/13230 860.0 0.027 0.027 0.043 0.000 0.000 -0.000 3/13230 870.0 0.027 0.027 0.043 0.000 0.000 -0.000 3/13230 880.0 0.027 0.027 0.042 0.000 0.000 -0.000 3/13230 890.0 0.026 0.026 0.042 0.000 0.000 -0.000 3/13230 900.0 0.026 0.026 0.041 0.000 0.000 -0.000 3/13230 910.0 0.026 0.026 0.041 0.000 0.000 -0.000 3/13230 920.0 0.025 0.025 0.040 0.000 0.000 -0.000 3/13230 930.0 0.025 0.025 0.040 0.000 0.000 -0.000 3/13230 940.0 0.025 0.025 0.040 0.000 0.000 -0.000 3/13230 950.0 0.025 0.025 0.039 0.000 0.000 -0.000 3/13230 960.0 0.024 0.024 0.039 0.000 0.000 -0.000 3/13230 970.0 0.024 0.024 0.038 0.000 0.000 -0.000 3/13230 980.0 0.024 0.024 0.038 0.000 0.000 -0.000 3/13230 990.0 0.024 0.024 0.038 0.000 0.000 -0.000 3/13230 1000.0 0.023 0.023 0.037 0.000 0.000 -0.000 3/13230 Thermal conductivity related properties were written into "kappa-m773.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:49:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|