----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:21:34]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.548863820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.276017030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.163462210000002 Atomic positions (fractional): *1 As 0.76209126516824 0.75000000000000 0.97373551639746 74.922 2 As 0.23790873483176 0.25000000000000 0.02626448360254 74.922 3 As 0.73790873483176 0.25000000000000 0.47373551639746 74.922 4 As 0.26209126516824 0.75000000000000 0.52626448360254 74.922 *5 Se 0.36350132505646 0.07624346472832 0.97495694954684 78.960 6 Se 0.86350132505646 0.42375653527168 0.52504305045316 78.960 7 Se 0.13649867494354 0.92375653527168 0.47495694954684 78.960 8 Se 0.63649867494354 0.57624346472832 0.02504305045316 78.960 *9 Se 0.02355319832857 0.25000000000000 0.91179340192604 78.960 10 Se 0.52355319832857 0.25000000000000 0.58820659807396 78.960 11 Se 0.47644680167143 0.75000000000000 0.41179340192604 78.960 12 Se 0.97644680167143 0.75000000000000 0.08820659807396 78.960 13 Se 0.63649867494354 0.92375653527168 0.02504305045316 78.960 14 Se 0.36350132505646 0.42375653527168 0.97495694954684 78.960 15 Se 0.86350132505646 0.07624346472832 0.52504305045316 78.960 16 Se 0.13649867494354 0.57624346472832 0.47495694954684 78.960 *17 Se 0.81166881485864 0.75000000000000 0.74947139455425 78.960 18 Se 0.31166881485864 0.75000000000000 0.75052860544575 78.960 19 Se 0.68833118514136 0.25000000000000 0.24947139455425 78.960 20 Se 0.18833118514136 0.25000000000000 0.25052860544575 78.960 *21 Rb 0.65545253126351 0.25000000000000 0.91637218764961 85.468 22 Rb 0.15545253126351 0.25000000000000 0.58362781235039 85.468 23 Rb 0.84454746873649 0.75000000000000 0.41637218764961 85.468 24 Rb 0.34454746873649 0.75000000000000 0.08362781235039 85.468 *25 Rb 0.05924481368592 0.95677013185496 0.80902157512757 85.468 26 Rb 0.55924481368592 0.54322986814504 0.69097842487243 85.468 27 Rb 0.44075518631408 0.04322986814504 0.30902157512757 85.468 28 Rb 0.94075518631408 0.45677013185497 0.19097842487243 85.468 29 Rb 0.94075518631408 0.04322986814504 0.19097842487243 85.468 30 Rb 0.44075518631408 0.45677013185497 0.30902157512757 85.468 31 Rb 0.55924481368592 0.95677013185496 0.69097842487243 85.468 32 Rb 0.05924481368592 0.54322986814504 0.80902157512757 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.548863820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.276017030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.163462210000002 Atomic positions (fractional): *1 As 0.76209126516824 0.75000000000000 0.97373551639746 74.922 > 1 2 As 0.23790873483176 0.25000000000000 0.02626448360254 74.922 > 2 3 As 0.73790873483176 0.25000000000000 0.47373551639746 74.922 > 3 4 As 0.26209126516824 0.75000000000000 0.52626448360254 74.922 > 4 *5 Se 0.36350132505646 0.07624346472832 0.97495694954684 78.960 > 5 6 Se 0.86350132505646 0.42375653527168 0.52504305045316 78.960 > 6 7 Se 0.13649867494354 0.92375653527168 0.47495694954684 78.960 > 7 8 Se 0.63649867494354 0.57624346472832 0.02504305045316 78.960 > 8 *9 Se 0.02355319832857 0.25000000000000 0.91179340192604 78.960 > 9 10 Se 0.52355319832857 0.25000000000000 0.58820659807396 78.960 > 10 11 Se 0.47644680167143 0.75000000000000 0.41179340192604 78.960 > 11 12 Se 0.97644680167143 0.75000000000000 0.08820659807396 78.960 > 12 13 Se 0.63649867494354 0.92375653527168 0.02504305045316 78.960 > 13 14 Se 0.36350132505646 0.42375653527168 0.97495694954684 78.960 > 14 15 Se 0.86350132505646 0.07624346472832 0.52504305045316 78.960 > 15 16 Se 0.13649867494354 0.57624346472832 0.47495694954684 78.960 > 16 *17 Se 0.81166881485864 0.75000000000000 0.74947139455425 78.960 > 17 18 Se 0.31166881485864 0.75000000000000 0.75052860544575 78.960 > 18 19 Se 0.68833118514136 0.25000000000000 0.24947139455425 78.960 > 19 20 Se 0.18833118514136 0.25000000000000 0.25052860544575 78.960 > 20 *21 Rb 0.65545253126351 0.25000000000000 0.91637218764961 85.468 > 21 22 Rb 0.15545253126351 0.25000000000000 0.58362781235039 85.468 > 22 23 Rb 0.84454746873649 0.75000000000000 0.41637218764961 85.468 > 23 24 Rb 0.34454746873649 0.75000000000000 0.08362781235039 85.468 > 24 *25 Rb 0.05924481368592 0.95677013185496 0.80902157512757 85.468 > 25 26 Rb 0.55924481368592 0.54322986814504 0.69097842487243 85.468 > 26 27 Rb 0.44075518631408 0.04322986814504 0.30902157512757 85.468 > 27 28 Rb 0.94075518631408 0.45677013185497 0.19097842487243 85.468 > 28 29 Rb 0.94075518631408 0.04322986814504 0.19097842487243 85.468 > 29 30 Rb 0.44075518631408 0.45677013185497 0.30902157512757 85.468 > 30 31 Rb 0.55924481368592 0.95677013185496 0.69097842487243 85.468 > 31 32 Rb 0.05924481368592 0.54322986814504 0.80902157512757 85.468 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.097727640000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.276017030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.326924420000005 Atomic positions (fractional): *1 As 0.38104563258412 0.75000000000000 0.48686775819873 74.922 > 1 2 As 0.88104563258412 0.75000000000000 0.48686775819873 74.922 > 1 3 As 0.38104563258412 0.75000000000000 0.98686775819873 74.922 > 1 4 As 0.88104563258412 0.75000000000000 0.98686775819873 74.922 > 1 5 As 0.11895436741588 0.25000000000000 0.01313224180127 74.922 > 2 6 As 0.61895436741588 0.25000000000000 0.01313224180127 74.922 > 2 7 As 0.11895436741588 0.25000000000000 0.51313224180127 74.922 > 2 8 As 0.61895436741588 0.25000000000000 0.51313224180127 74.922 > 2 9 As 0.36895436741588 0.25000000000000 0.23686775819873 74.922 > 3 10 As 0.86895436741588 0.25000000000000 0.23686775819873 74.922 > 3 11 As 0.36895436741588 0.25000000000000 0.73686775819873 74.922 > 3 12 As 0.86895436741588 0.25000000000000 0.73686775819873 74.922 > 3 13 As 0.13104563258412 0.75000000000000 0.26313224180127 74.922 > 4 14 As 0.63104563258412 0.75000000000000 0.26313224180127 74.922 > 4 15 As 0.13104563258412 0.75000000000000 0.76313224180127 74.922 > 4 16 As 0.63104563258412 0.75000000000000 0.76313224180127 74.922 > 4 *17 Se 0.18175066252823 0.07624346472832 0.48747847477342 78.960 > 5 18 Se 0.68175066252823 0.07624346472832 0.48747847477342 78.960 > 5 19 Se 0.18175066252823 0.07624346472832 0.98747847477342 78.960 > 5 20 Se 0.68175066252823 0.07624346472832 0.98747847477342 78.960 > 5 21 Se 0.43175066252823 0.42375653527168 0.26252152522658 78.960 > 6 22 Se 0.93175066252823 0.42375653527168 0.26252152522658 78.960 > 6 23 Se 0.43175066252823 0.42375653527168 0.76252152522658 78.960 > 6 24 Se 0.93175066252823 0.42375653527168 0.76252152522658 78.960 > 6 25 Se 0.06824933747177 0.92375653527168 0.23747847477342 78.960 > 7 26 Se 0.56824933747177 0.92375653527168 0.23747847477342 78.960 > 7 27 Se 0.06824933747177 0.92375653527168 0.73747847477342 78.960 > 7 28 Se 0.56824933747177 0.92375653527168 0.73747847477342 78.960 > 7 29 Se 0.31824933747177 0.57624346472832 0.01252152522658 78.960 > 8 30 Se 0.81824933747177 0.57624346472832 0.01252152522658 78.960 > 8 31 Se 0.31824933747177 0.57624346472832 0.51252152522658 78.960 > 8 32 Se 0.81824933747177 0.57624346472832 0.51252152522658 78.960 > 8 *33 Se 0.01177659916428 0.25000000000000 0.45589670096302 78.960 > 9 34 Se 0.51177659916428 0.25000000000000 0.45589670096302 78.960 > 9 35 Se 0.01177659916428 0.25000000000000 0.95589670096302 78.960 > 9 36 Se 0.51177659916428 0.25000000000000 0.95589670096302 78.960 > 9 37 Se 0.26177659916428 0.25000000000000 0.29410329903698 78.960 > 10 38 Se 0.76177659916428 0.25000000000000 0.29410329903698 78.960 > 10 39 Se 0.26177659916428 0.25000000000000 0.79410329903698 78.960 > 10 40 Se 0.76177659916428 0.25000000000000 0.79410329903698 78.960 > 10 41 Se 0.23822340083572 0.75000000000000 0.20589670096302 78.960 > 11 42 Se 0.73822340083572 0.75000000000000 0.20589670096302 78.960 > 11 43 Se 0.23822340083572 0.75000000000000 0.70589670096302 78.960 > 11 44 Se 0.73822340083572 0.75000000000000 0.70589670096302 78.960 > 11 45 Se 0.48822340083572 0.75000000000000 0.04410329903698 78.960 > 12 46 Se 0.98822340083572 0.75000000000000 0.04410329903698 78.960 > 12 47 Se 0.48822340083572 0.75000000000000 0.54410329903698 78.960 > 12 48 Se 0.98822340083572 0.75000000000000 0.54410329903698 78.960 > 12 49 Se 0.31824933747177 0.92375653527168 0.01252152522658 78.960 > 13 50 Se 0.81824933747177 0.92375653527168 0.01252152522658 78.960 > 13 51 Se 0.31824933747177 0.92375653527168 0.51252152522658 78.960 > 13 52 Se 0.81824933747177 0.92375653527168 0.51252152522658 78.960 > 13 53 Se 0.18175066252823 0.42375653527168 0.48747847477342 78.960 > 14 54 Se 0.68175066252823 0.42375653527168 0.48747847477342 78.960 > 14 55 Se 0.18175066252823 0.42375653527168 0.98747847477342 78.960 > 14 56 Se 0.68175066252823 0.42375653527168 0.98747847477342 78.960 > 14 57 Se 0.43175066252823 0.07624346472832 0.26252152522658 78.960 > 15 58 Se 0.93175066252823 0.07624346472832 0.26252152522658 78.960 > 15 59 Se 0.43175066252823 0.07624346472832 0.76252152522658 78.960 > 15 60 Se 0.93175066252823 0.07624346472832 0.76252152522658 78.960 > 15 61 Se 0.06824933747177 0.57624346472832 0.23747847477342 78.960 > 16 62 Se 0.56824933747177 0.57624346472832 0.23747847477342 78.960 > 16 63 Se 0.06824933747177 0.57624346472832 0.73747847477342 78.960 > 16 64 Se 0.56824933747177 0.57624346472832 0.73747847477342 78.960 > 16 *65 Se 0.40583440742932 0.75000000000000 0.37473569727713 78.960 > 17 66 Se 0.90583440742932 0.75000000000000 0.37473569727713 78.960 > 17 67 Se 0.40583440742932 0.75000000000000 0.87473569727712 78.960 > 17 68 Se 0.90583440742932 0.75000000000000 0.87473569727712 78.960 > 17 69 Se 0.15583440742932 0.75000000000000 0.37526430272287 78.960 > 18 70 Se 0.65583440742932 0.75000000000000 0.37526430272287 78.960 > 18 71 Se 0.15583440742932 0.75000000000000 0.87526430272288 78.960 > 18 72 Se 0.65583440742932 0.75000000000000 0.87526430272288 78.960 > 18 73 Se 0.34416559257068 0.25000000000000 0.12473569727712 78.960 > 19 74 Se 0.84416559257068 0.25000000000000 0.12473569727712 78.960 > 19 75 Se 0.34416559257068 0.25000000000000 0.62473569727712 78.960 > 19 76 Se 0.84416559257068 0.25000000000000 0.62473569727712 78.960 > 19 77 Se 0.09416559257068 0.25000000000000 0.12526430272288 78.960 > 20 78 Se 0.59416559257068 0.25000000000000 0.12526430272288 78.960 > 20 79 Se 0.09416559257068 0.25000000000000 0.62526430272288 78.960 > 20 80 Se 0.59416559257068 0.25000000000000 0.62526430272288 78.960 > 20 *81 Rb 0.32772626563176 0.25000000000000 0.45818609382481 85.468 > 21 82 Rb 0.82772626563176 0.25000000000000 0.45818609382481 85.468 > 21 83 Rb 0.32772626563176 0.25000000000000 0.95818609382481 85.468 > 21 84 Rb 0.82772626563176 0.25000000000000 0.95818609382481 85.468 > 21 85 Rb 0.07772626563176 0.25000000000000 0.29181390617519 85.468 > 22 86 Rb 0.57772626563176 0.25000000000000 0.29181390617519 85.468 > 22 87 Rb 0.07772626563176 0.25000000000000 0.79181390617519 85.468 > 22 88 Rb 0.57772626563176 0.25000000000000 0.79181390617519 85.468 > 22 89 Rb 0.42227373436824 0.75000000000000 0.20818609382481 85.468 > 23 90 Rb 0.92227373436824 0.75000000000000 0.20818609382481 85.468 > 23 91 Rb 0.42227373436824 0.75000000000000 0.70818609382481 85.468 > 23 92 Rb 0.92227373436824 0.75000000000000 0.70818609382481 85.468 > 23 93 Rb 0.17227373436824 0.75000000000000 0.04181390617519 85.468 > 24 94 Rb 0.67227373436824 0.75000000000000 0.04181390617519 85.468 > 24 95 Rb 0.17227373436824 0.75000000000000 0.54181390617519 85.468 > 24 96 Rb 0.67227373436824 0.75000000000000 0.54181390617519 85.468 > 24 *97 Rb 0.02962240684296 0.95677013185496 0.40451078756379 85.468 > 25 98 Rb 0.52962240684296 0.95677013185496 0.40451078756379 85.468 > 25 99 Rb 0.02962240684296 0.95677013185496 0.90451078756379 85.468 > 25 100 Rb 0.52962240684296 0.95677013185496 0.90451078756379 85.468 > 25 101 Rb 0.27962240684296 0.54322986814504 0.34548921243621 85.468 > 26 102 Rb 0.77962240684296 0.54322986814504 0.34548921243621 85.468 > 26 103 Rb 0.27962240684296 0.54322986814504 0.84548921243621 85.468 > 26 104 Rb 0.77962240684296 0.54322986814504 0.84548921243621 85.468 > 26 105 Rb 0.22037759315704 0.04322986814504 0.15451078756379 85.468 > 27 106 Rb 0.72037759315704 0.04322986814504 0.15451078756379 85.468 > 27 107 Rb 0.22037759315704 0.04322986814504 0.65451078756379 85.468 > 27 108 Rb 0.72037759315704 0.04322986814504 0.65451078756379 85.468 > 27 109 Rb 0.47037759315704 0.45677013185497 0.09548921243621 85.468 > 28 110 Rb 0.97037759315704 0.45677013185497 0.09548921243621 85.468 > 28 111 Rb 0.47037759315704 0.45677013185497 0.59548921243621 85.468 > 28 112 Rb 0.97037759315704 0.45677013185497 0.59548921243621 85.468 > 28 113 Rb 0.47037759315704 0.04322986814504 0.09548921243621 85.468 > 29 114 Rb 0.97037759315704 0.04322986814504 0.09548921243621 85.468 > 29 115 Rb 0.47037759315704 0.04322986814504 0.59548921243621 85.468 > 29 116 Rb 0.97037759315704 0.04322986814504 0.59548921243621 85.468 > 29 117 Rb 0.22037759315704 0.45677013185497 0.15451078756379 85.468 > 30 118 Rb 0.72037759315704 0.45677013185497 0.15451078756379 85.468 > 30 119 Rb 0.22037759315704 0.45677013185497 0.65451078756379 85.468 > 30 120 Rb 0.72037759315704 0.45677013185497 0.65451078756379 85.468 > 30 121 Rb 0.27962240684296 0.95677013185496 0.34548921243621 85.468 > 31 122 Rb 0.77962240684296 0.95677013185496 0.34548921243621 85.468 > 31 123 Rb 0.27962240684296 0.95677013185496 0.84548921243621 85.468 > 31 124 Rb 0.77962240684296 0.95677013185496 0.84548921243621 85.468 > 31 125 Rb 0.02962240684296 0.54322986814504 0.40451078756379 85.468 > 32 126 Rb 0.52962240684296 0.54322986814504 0.40451078756379 85.468 > 32 127 Rb 0.02962240684296 0.54322986814504 0.90451078756379 85.468 > 32 128 Rb 0.52962240684296 0.54322986814504 0.90451078756379 85.468 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4370122 0.0000000 0.0000000 0.0000000 6.0853672 0.0000000 0.0000000 0.0000000 4.4073171 -------------------------- Born effective charges -------------------------- 1 As 2.1220135 0.0000000 -0.5490707 0.0000000 3.2138368 0.0000000 -0.1129948 0.0000000 2.4424994 2 As 2.1220135 0.0000000 -0.5490707 0.0000000 3.2138368 0.0000000 -0.1129948 0.0000000 2.4424994 3 As 2.1220135 0.0000000 0.5490707 0.0000000 3.2138368 0.0000000 0.1129948 0.0000000 2.4424994 4 As 2.1220135 0.0000000 0.5490707 0.0000000 3.2138368 0.0000000 0.1129948 0.0000000 2.4424994 5 Se -0.9345206 -0.2078140 0.4571758 -0.0900227 -2.0269031 -0.3798218 0.2015753 -0.2231830 -1.1963269 6 Se -0.9345206 0.2078140 -0.4571758 0.0900227 -2.0269031 -0.3798218 -0.2015753 -0.2231830 -1.1963269 7 Se -0.9345206 -0.2078140 -0.4571758 -0.0900227 -2.0269031 0.3798218 -0.2015753 0.2231830 -1.1963269 8 Se -0.9345206 0.2078140 0.4571758 0.0900227 -2.0269031 0.3798218 0.2015753 0.2231830 -1.1963269 9 Se -2.8432144 0.0000000 -0.6398487 0.0000000 -1.6924554 0.0000000 -0.4305353 0.0000000 -1.3906831 10 Se -2.8432144 0.0000000 0.6398487 0.0000000 -1.6924554 0.0000000 0.4305353 0.0000000 -1.3906831 11 Se -2.8432144 0.0000000 0.6398487 0.0000000 -1.6924554 0.0000000 0.4305353 0.0000000 -1.3906831 12 Se -2.8432144 0.0000000 -0.6398487 0.0000000 -1.6924554 0.0000000 -0.4305353 0.0000000 -1.3906831 13 Se -0.9345206 -0.2078140 0.4571758 -0.0900227 -2.0269031 -0.3798218 0.2015753 -0.2231830 -1.1963269 14 Se -0.9345206 0.2078140 0.4571758 0.0900227 -2.0269031 0.3798218 0.2015753 0.2231830 -1.1963269 15 Se -0.9345206 -0.2078140 -0.4571758 -0.0900227 -2.0269031 0.3798218 -0.2015753 0.2231830 -1.1963269 16 Se -0.9345206 0.2078140 -0.4571758 0.0900227 -2.0269031 -0.3798218 -0.2015753 -0.2231830 -1.1963269 17 Se -1.0705082 0.0000000 0.6434361 0.0000000 -1.2111115 0.0000000 0.1765408 0.0000000 -2.4058081 18 Se -1.0705082 0.0000000 -0.6434361 0.0000000 -1.2111115 0.0000000 -0.1765408 0.0000000 -2.4058081 19 Se -1.0705082 0.0000000 -0.6434361 0.0000000 -1.2111115 0.0000000 -0.1765408 0.0000000 -2.4058081 20 Se -1.0705082 0.0000000 0.6434361 0.0000000 -1.2111115 0.0000000 0.1765408 0.0000000 -2.4058081 21 Rb 1.3878340 0.0000000 -0.0866709 0.0000000 1.2578488 0.0000000 0.0878448 0.0000000 1.4720928 22 Rb 1.3878340 0.0000000 0.0866709 0.0000000 1.2578488 0.0000000 -0.0878448 0.0000000 1.4720928 23 Rb 1.3878340 0.0000000 0.0866709 0.0000000 1.2578488 0.0000000 -0.0878448 0.0000000 1.4720928 24 Rb 1.3878340 0.0000000 -0.0866709 0.0000000 1.2578488 0.0000000 0.0878448 0.0000000 1.4720928 25 Rb 1.1364581 0.5433169 0.0433393 0.0186784 1.2428437 0.0226708 -0.0928088 0.1289128 1.1372764 26 Rb 1.1364581 -0.5433169 -0.0433393 -0.0186784 1.2428437 0.0226708 0.0928088 0.1289128 1.1372764 27 Rb 1.1364581 0.5433169 -0.0433393 0.0186784 1.2428437 -0.0226708 0.0928088 -0.1289128 1.1372764 28 Rb 1.1364581 -0.5433169 0.0433393 -0.0186784 1.2428437 -0.0226708 -0.0928088 -0.1289128 1.1372764 29 Rb 1.1364581 0.5433169 0.0433393 0.0186784 1.2428437 0.0226708 -0.0928088 0.1289128 1.1372764 30 Rb 1.1364581 -0.5433169 -0.0433393 -0.0186784 1.2428437 0.0226708 0.0928088 0.1289128 1.1372764 31 Rb 1.1364581 0.5433169 -0.0433393 0.0186784 1.2428437 -0.0226708 0.0928088 -0.1289128 1.1372764 32 Rb 1.1364581 -0.5433169 0.0433393 -0.0186784 1.2428437 -0.0226708 -0.0928088 -0.1289128 1.1372764 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.754 Solver_block: 200 / 480 - Time: 0.693 Solver_block: 300 / 480 - Time: 0.685 Solver_block: 400 / 480 - Time: 0.688 Solver_block: 480 / 480 - Time: 0.569 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.487 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), 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 04:22:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:22:01]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.548863820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.276017030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.163462210000002 Atomic positions (fractional): 1 As 0.76209126516824 0.75000000000000 0.97373551639746 74.922 2 As 0.23790873483176 0.25000000000000 0.02626448360254 74.922 3 As 0.73790873483176 0.25000000000000 0.47373551639746 74.922 4 As 0.26209126516824 0.75000000000000 0.52626448360254 74.922 5 Se 0.36350132505646 0.07624346472832 0.97495694954684 78.960 6 Se 0.86350132505646 0.42375653527168 0.52504305045316 78.960 7 Se 0.13649867494354 0.92375653527168 0.47495694954684 78.960 8 Se 0.63649867494354 0.57624346472832 0.02504305045316 78.960 9 Se 0.02355319832857 0.25000000000000 0.91179340192604 78.960 10 Se 0.52355319832857 0.25000000000000 0.58820659807396 78.960 11 Se 0.47644680167143 0.75000000000000 0.41179340192604 78.960 12 Se 0.97644680167143 0.75000000000000 0.08820659807396 78.960 13 Se 0.63649867494354 0.92375653527168 0.02504305045316 78.960 14 Se 0.36350132505646 0.42375653527168 0.97495694954684 78.960 15 Se 0.86350132505646 0.07624346472832 0.52504305045316 78.960 16 Se 0.13649867494354 0.57624346472832 0.47495694954684 78.960 17 Se 0.81166881485864 0.75000000000000 0.74947139455425 78.960 18 Se 0.31166881485864 0.75000000000000 0.75052860544575 78.960 19 Se 0.68833118514136 0.25000000000000 0.24947139455425 78.960 20 Se 0.18833118514136 0.25000000000000 0.25052860544575 78.960 21 Rb 0.65545253126351 0.25000000000000 0.91637218764961 85.468 22 Rb 0.15545253126351 0.25000000000000 0.58362781235039 85.468 23 Rb 0.84454746873649 0.75000000000000 0.41637218764961 85.468 24 Rb 0.34454746873649 0.75000000000000 0.08362781235039 85.468 25 Rb 0.05924481368592 0.95677013185496 0.80902157512757 85.468 26 Rb 0.55924481368592 0.54322986814504 0.69097842487243 85.468 27 Rb 0.44075518631408 0.04322986814504 0.30902157512757 85.468 28 Rb 0.94075518631408 0.45677013185497 0.19097842487243 85.468 29 Rb 0.94075518631408 0.04322986814504 0.19097842487243 85.468 30 Rb 0.44075518631408 0.45677013185497 0.30902157512757 85.468 31 Rb 0.55924481368592 0.95677013185496 0.69097842487243 85.468 32 Rb 0.05924481368592 0.54322986814504 0.80902157512757 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.097727640000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.276017030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.326924420000005 Atomic positions (fractional): 1 As 0.38104563258412 0.75000000000000 0.48686775819873 74.922 > 1 2 As 0.88104563258412 0.75000000000000 0.48686775819873 74.922 > 1 3 As 0.38104563258412 0.75000000000000 0.98686775819873 74.922 > 1 4 As 0.88104563258412 0.75000000000000 0.98686775819873 74.922 > 1 5 As 0.11895436741588 0.25000000000000 0.01313224180127 74.922 > 5 6 As 0.61895436741588 0.25000000000000 0.01313224180127 74.922 > 5 7 As 0.11895436741588 0.25000000000000 0.51313224180127 74.922 > 5 8 As 0.61895436741588 0.25000000000000 0.51313224180127 74.922 > 5 9 As 0.36895436741588 0.25000000000000 0.23686775819873 74.922 > 9 10 As 0.86895436741588 0.25000000000000 0.23686775819873 74.922 > 9 11 As 0.36895436741588 0.25000000000000 0.73686775819873 74.922 > 9 12 As 0.86895436741588 0.25000000000000 0.73686775819873 74.922 > 9 13 As 0.13104563258412 0.75000000000000 0.26313224180127 74.922 > 13 14 As 0.63104563258412 0.75000000000000 0.26313224180127 74.922 > 13 15 As 0.13104563258412 0.75000000000000 0.76313224180127 74.922 > 13 16 As 0.63104563258412 0.75000000000000 0.76313224180127 74.922 > 13 17 Se 0.18175066252823 0.07624346472832 0.48747847477342 78.960 > 17 18 Se 0.68175066252823 0.07624346472832 0.48747847477342 78.960 > 17 19 Se 0.18175066252823 0.07624346472832 0.98747847477342 78.960 > 17 20 Se 0.68175066252823 0.07624346472832 0.98747847477342 78.960 > 17 21 Se 0.43175066252823 0.42375653527168 0.26252152522658 78.960 > 21 22 Se 0.93175066252823 0.42375653527168 0.26252152522658 78.960 > 21 23 Se 0.43175066252823 0.42375653527168 0.76252152522658 78.960 > 21 24 Se 0.93175066252823 0.42375653527168 0.76252152522658 78.960 > 21 25 Se 0.06824933747177 0.92375653527168 0.23747847477342 78.960 > 25 26 Se 0.56824933747177 0.92375653527168 0.23747847477342 78.960 > 25 27 Se 0.06824933747177 0.92375653527168 0.73747847477342 78.960 > 25 28 Se 0.56824933747177 0.92375653527168 0.73747847477342 78.960 > 25 29 Se 0.31824933747177 0.57624346472832 0.01252152522658 78.960 > 29 30 Se 0.81824933747177 0.57624346472832 0.01252152522658 78.960 > 29 31 Se 0.31824933747177 0.57624346472832 0.51252152522658 78.960 > 29 32 Se 0.81824933747177 0.57624346472832 0.51252152522658 78.960 > 29 33 Se 0.01177659916428 0.25000000000000 0.45589670096302 78.960 > 33 34 Se 0.51177659916428 0.25000000000000 0.45589670096302 78.960 > 33 35 Se 0.01177659916428 0.25000000000000 0.95589670096302 78.960 > 33 36 Se 0.51177659916428 0.25000000000000 0.95589670096302 78.960 > 33 37 Se 0.26177659916428 0.25000000000000 0.29410329903698 78.960 > 37 38 Se 0.76177659916428 0.25000000000000 0.29410329903698 78.960 > 37 39 Se 0.26177659916428 0.25000000000000 0.79410329903698 78.960 > 37 40 Se 0.76177659916428 0.25000000000000 0.79410329903698 78.960 > 37 41 Se 0.23822340083572 0.75000000000000 0.20589670096302 78.960 > 41 42 Se 0.73822340083572 0.75000000000000 0.20589670096302 78.960 > 41 43 Se 0.23822340083572 0.75000000000000 0.70589670096302 78.960 > 41 44 Se 0.73822340083572 0.75000000000000 0.70589670096302 78.960 > 41 45 Se 0.48822340083572 0.75000000000000 0.04410329903698 78.960 > 45 46 Se 0.98822340083572 0.75000000000000 0.04410329903698 78.960 > 45 47 Se 0.48822340083572 0.75000000000000 0.54410329903698 78.960 > 45 48 Se 0.98822340083572 0.75000000000000 0.54410329903698 78.960 > 45 49 Se 0.31824933747177 0.92375653527168 0.01252152522658 78.960 > 49 50 Se 0.81824933747177 0.92375653527168 0.01252152522658 78.960 > 49 51 Se 0.31824933747177 0.92375653527168 0.51252152522658 78.960 > 49 52 Se 0.81824933747177 0.92375653527168 0.51252152522658 78.960 > 49 53 Se 0.18175066252823 0.42375653527168 0.48747847477342 78.960 > 53 54 Se 0.68175066252823 0.42375653527168 0.48747847477342 78.960 > 53 55 Se 0.18175066252823 0.42375653527168 0.98747847477342 78.960 > 53 56 Se 0.68175066252823 0.42375653527168 0.98747847477342 78.960 > 53 57 Se 0.43175066252823 0.07624346472832 0.26252152522658 78.960 > 57 58 Se 0.93175066252823 0.07624346472832 0.26252152522658 78.960 > 57 59 Se 0.43175066252823 0.07624346472832 0.76252152522658 78.960 > 57 60 Se 0.93175066252823 0.07624346472832 0.76252152522658 78.960 > 57 61 Se 0.06824933747177 0.57624346472832 0.23747847477342 78.960 > 61 62 Se 0.56824933747177 0.57624346472832 0.23747847477342 78.960 > 61 63 Se 0.06824933747177 0.57624346472832 0.73747847477342 78.960 > 61 64 Se 0.56824933747177 0.57624346472832 0.73747847477342 78.960 > 61 65 Se 0.40583440742932 0.75000000000000 0.37473569727713 78.960 > 65 66 Se 0.90583440742932 0.75000000000000 0.37473569727713 78.960 > 65 67 Se 0.40583440742932 0.75000000000000 0.87473569727712 78.960 > 65 68 Se 0.90583440742932 0.75000000000000 0.87473569727712 78.960 > 65 69 Se 0.15583440742932 0.75000000000000 0.37526430272287 78.960 > 69 70 Se 0.65583440742932 0.75000000000000 0.37526430272287 78.960 > 69 71 Se 0.15583440742932 0.75000000000000 0.87526430272288 78.960 > 69 72 Se 0.65583440742932 0.75000000000000 0.87526430272288 78.960 > 69 73 Se 0.34416559257068 0.25000000000000 0.12473569727712 78.960 > 73 74 Se 0.84416559257068 0.25000000000000 0.12473569727712 78.960 > 73 75 Se 0.34416559257068 0.25000000000000 0.62473569727712 78.960 > 73 76 Se 0.84416559257068 0.25000000000000 0.62473569727712 78.960 > 73 77 Se 0.09416559257068 0.25000000000000 0.12526430272288 78.960 > 77 78 Se 0.59416559257068 0.25000000000000 0.12526430272288 78.960 > 77 79 Se 0.09416559257068 0.25000000000000 0.62526430272288 78.960 > 77 80 Se 0.59416559257068 0.25000000000000 0.62526430272288 78.960 > 77 81 Rb 0.32772626563176 0.25000000000000 0.45818609382481 85.468 > 81 82 Rb 0.82772626563176 0.25000000000000 0.45818609382481 85.468 > 81 83 Rb 0.32772626563176 0.25000000000000 0.95818609382481 85.468 > 81 84 Rb 0.82772626563176 0.25000000000000 0.95818609382481 85.468 > 81 85 Rb 0.07772626563176 0.25000000000000 0.29181390617519 85.468 > 85 86 Rb 0.57772626563176 0.25000000000000 0.29181390617519 85.468 > 85 87 Rb 0.07772626563176 0.25000000000000 0.79181390617519 85.468 > 85 88 Rb 0.57772626563176 0.25000000000000 0.79181390617519 85.468 > 85 89 Rb 0.42227373436824 0.75000000000000 0.20818609382481 85.468 > 89 90 Rb 0.92227373436824 0.75000000000000 0.20818609382481 85.468 > 89 91 Rb 0.42227373436824 0.75000000000000 0.70818609382481 85.468 > 89 92 Rb 0.92227373436824 0.75000000000000 0.70818609382481 85.468 > 89 93 Rb 0.17227373436824 0.75000000000000 0.04181390617519 85.468 > 93 94 Rb 0.67227373436824 0.75000000000000 0.04181390617519 85.468 > 93 95 Rb 0.17227373436824 0.75000000000000 0.54181390617519 85.468 > 93 96 Rb 0.67227373436824 0.75000000000000 0.54181390617519 85.468 > 93 97 Rb 0.02962240684296 0.95677013185496 0.40451078756379 85.468 > 97 98 Rb 0.52962240684296 0.95677013185496 0.40451078756379 85.468 > 97 99 Rb 0.02962240684296 0.95677013185496 0.90451078756379 85.468 > 97 100 Rb 0.52962240684296 0.95677013185496 0.90451078756379 85.468 > 97 101 Rb 0.27962240684296 0.54322986814504 0.34548921243621 85.468 > 101 102 Rb 0.77962240684296 0.54322986814504 0.34548921243621 85.468 > 101 103 Rb 0.27962240684296 0.54322986814504 0.84548921243621 85.468 > 101 104 Rb 0.77962240684296 0.54322986814504 0.84548921243621 85.468 > 101 105 Rb 0.22037759315704 0.04322986814504 0.15451078756379 85.468 > 105 106 Rb 0.72037759315704 0.04322986814504 0.15451078756379 85.468 > 105 107 Rb 0.22037759315704 0.04322986814504 0.65451078756379 85.468 > 105 108 Rb 0.72037759315704 0.04322986814504 0.65451078756379 85.468 > 105 109 Rb 0.47037759315704 0.45677013185497 0.09548921243621 85.468 > 109 110 Rb 0.97037759315704 0.45677013185497 0.09548921243621 85.468 > 109 111 Rb 0.47037759315704 0.45677013185497 0.59548921243621 85.468 > 109 112 Rb 0.97037759315704 0.45677013185497 0.59548921243621 85.468 > 109 113 Rb 0.47037759315704 0.04322986814504 0.09548921243621 85.468 > 113 114 Rb 0.97037759315704 0.04322986814504 0.09548921243621 85.468 > 113 115 Rb 0.47037759315704 0.04322986814504 0.59548921243621 85.468 > 113 116 Rb 0.97037759315704 0.04322986814504 0.59548921243621 85.468 > 113 117 Rb 0.22037759315704 0.45677013185497 0.15451078756379 85.468 > 117 118 Rb 0.72037759315704 0.45677013185497 0.15451078756379 85.468 > 117 119 Rb 0.22037759315704 0.45677013185497 0.65451078756379 85.468 > 117 120 Rb 0.72037759315704 0.45677013185497 0.65451078756379 85.468 > 117 121 Rb 0.27962240684296 0.95677013185496 0.34548921243621 85.468 > 121 122 Rb 0.77962240684296 0.95677013185496 0.34548921243621 85.468 > 121 123 Rb 0.27962240684296 0.95677013185496 0.84548921243621 85.468 > 121 124 Rb 0.77962240684296 0.95677013185496 0.84548921243621 85.468 > 121 125 Rb 0.02962240684296 0.54322986814504 0.40451078756379 85.468 > 125 126 Rb 0.52962240684296 0.54322986814504 0.40451078756379 85.468 > 125 127 Rb 0.02962240684296 0.54322986814504 0.90451078756379 85.468 > 125 128 Rb 0.52962240684296 0.54322986814504 0.90451078756379 85.468 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4370122 0.0000000 0.0000000 0.0000000 6.0853672 0.0000000 0.0000000 0.0000000 4.4073171 -------------------------- Born effective charges -------------------------- 1 As 2.1220135 0.0000000 -0.5490707 0.0000000 3.2138368 0.0000000 -0.1129948 0.0000000 2.4424994 2 As 2.1220135 0.0000000 -0.5490707 0.0000000 3.2138368 0.0000000 -0.1129948 0.0000000 2.4424994 3 As 2.1220135 0.0000000 0.5490707 0.0000000 3.2138368 0.0000000 0.1129948 0.0000000 2.4424994 4 As 2.1220135 0.0000000 0.5490707 0.0000000 3.2138368 0.0000000 0.1129948 0.0000000 2.4424994 5 Se -0.9345206 -0.2078140 0.4571758 -0.0900227 -2.0269031 -0.3798218 0.2015753 -0.2231830 -1.1963269 6 Se -0.9345206 0.2078140 -0.4571758 0.0900227 -2.0269031 -0.3798218 -0.2015753 -0.2231830 -1.1963269 7 Se -0.9345206 -0.2078140 -0.4571758 -0.0900227 -2.0269031 0.3798218 -0.2015753 0.2231830 -1.1963269 8 Se -0.9345206 0.2078140 0.4571758 0.0900227 -2.0269031 0.3798218 0.2015753 0.2231830 -1.1963269 9 Se -2.8432144 0.0000000 -0.6398487 0.0000000 -1.6924554 0.0000000 -0.4305353 0.0000000 -1.3906831 10 Se -2.8432144 0.0000000 0.6398487 0.0000000 -1.6924554 0.0000000 0.4305353 0.0000000 -1.3906831 11 Se -2.8432144 0.0000000 0.6398487 0.0000000 -1.6924554 0.0000000 0.4305353 0.0000000 -1.3906831 12 Se -2.8432144 0.0000000 -0.6398487 0.0000000 -1.6924554 0.0000000 -0.4305353 0.0000000 -1.3906831 13 Se -0.9345206 -0.2078140 0.4571758 -0.0900227 -2.0269031 -0.3798218 0.2015753 -0.2231830 -1.1963269 14 Se -0.9345206 0.2078140 0.4571758 0.0900227 -2.0269031 0.3798218 0.2015753 0.2231830 -1.1963269 15 Se -0.9345206 -0.2078140 -0.4571758 -0.0900227 -2.0269031 0.3798218 -0.2015753 0.2231830 -1.1963269 16 Se -0.9345206 0.2078140 -0.4571758 0.0900227 -2.0269031 -0.3798218 -0.2015753 -0.2231830 -1.1963269 17 Se -1.0705082 0.0000000 0.6434361 0.0000000 -1.2111115 0.0000000 0.1765408 0.0000000 -2.4058081 18 Se -1.0705082 0.0000000 -0.6434361 0.0000000 -1.2111115 0.0000000 -0.1765408 0.0000000 -2.4058081 19 Se -1.0705082 0.0000000 -0.6434361 0.0000000 -1.2111115 0.0000000 -0.1765408 0.0000000 -2.4058081 20 Se -1.0705082 0.0000000 0.6434361 0.0000000 -1.2111115 0.0000000 0.1765408 0.0000000 -2.4058081 21 Rb 1.3878340 0.0000000 -0.0866709 0.0000000 1.2578488 0.0000000 0.0878448 0.0000000 1.4720928 22 Rb 1.3878340 0.0000000 0.0866709 0.0000000 1.2578488 0.0000000 -0.0878448 0.0000000 1.4720928 23 Rb 1.3878340 0.0000000 0.0866709 0.0000000 1.2578488 0.0000000 -0.0878448 0.0000000 1.4720928 24 Rb 1.3878340 0.0000000 -0.0866709 0.0000000 1.2578488 0.0000000 0.0878448 0.0000000 1.4720928 25 Rb 1.1364581 0.5433169 0.0433393 0.0186784 1.2428437 0.0226708 -0.0928088 0.1289128 1.1372764 26 Rb 1.1364581 -0.5433169 -0.0433393 -0.0186784 1.2428437 0.0226708 0.0928088 0.1289128 1.1372764 27 Rb 1.1364581 0.5433169 -0.0433393 0.0186784 1.2428437 -0.0226708 0.0928088 -0.1289128 1.1372764 28 Rb 1.1364581 -0.5433169 0.0433393 -0.0186784 1.2428437 -0.0226708 -0.0928088 -0.1289128 1.1372764 29 Rb 1.1364581 0.5433169 0.0433393 0.0186784 1.2428437 0.0226708 -0.0928088 0.1289128 1.1372764 30 Rb 1.1364581 -0.5433169 -0.0433393 -0.0186784 1.2428437 0.0226708 0.0928088 0.1289128 1.1372764 31 Rb 1.1364581 0.5433169 -0.0433393 0.0186784 1.2428437 -0.0226708 0.0928088 -0.1289128 1.1372764 32 Rb 1.1364581 -0.5433169 0.0433393 -0.0186784 1.2428437 -0.0226708 -0.0928088 -0.1289128 1.1372764 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 (zx) 0.00000000 (zx) 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 04:22:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:22:32]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.548863820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.276017030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.163462210000002 Atomic positions (fractional): 1 As 0.76209126516824 0.75000000000000 0.97373551639746 74.922 2 As 0.23790873483176 0.25000000000000 0.02626448360254 74.922 3 As 0.73790873483176 0.25000000000000 0.47373551639746 74.922 4 As 0.26209126516824 0.75000000000000 0.52626448360254 74.922 5 Se 0.36350132505646 0.07624346472832 0.97495694954684 78.960 6 Se 0.86350132505646 0.42375653527168 0.52504305045316 78.960 7 Se 0.13649867494354 0.92375653527168 0.47495694954684 78.960 8 Se 0.63649867494354 0.57624346472832 0.02504305045316 78.960 9 Se 0.02355319832857 0.25000000000000 0.91179340192604 78.960 10 Se 0.52355319832857 0.25000000000000 0.58820659807396 78.960 11 Se 0.47644680167143 0.75000000000000 0.41179340192604 78.960 12 Se 0.97644680167143 0.75000000000000 0.08820659807396 78.960 13 Se 0.63649867494354 0.92375653527168 0.02504305045316 78.960 14 Se 0.36350132505646 0.42375653527168 0.97495694954684 78.960 15 Se 0.86350132505646 0.07624346472832 0.52504305045316 78.960 16 Se 0.13649867494354 0.57624346472832 0.47495694954684 78.960 17 Se 0.81166881485864 0.75000000000000 0.74947139455425 78.960 18 Se 0.31166881485864 0.75000000000000 0.75052860544575 78.960 19 Se 0.68833118514136 0.25000000000000 0.24947139455425 78.960 20 Se 0.18833118514136 0.25000000000000 0.25052860544575 78.960 21 Rb 0.65545253126351 0.25000000000000 0.91637218764961 85.468 22 Rb 0.15545253126351 0.25000000000000 0.58362781235039 85.468 23 Rb 0.84454746873649 0.75000000000000 0.41637218764961 85.468 24 Rb 0.34454746873649 0.75000000000000 0.08362781235039 85.468 25 Rb 0.05924481368592 0.95677013185496 0.80902157512757 85.468 26 Rb 0.55924481368592 0.54322986814504 0.69097842487243 85.468 27 Rb 0.44075518631408 0.04322986814504 0.30902157512757 85.468 28 Rb 0.94075518631408 0.45677013185497 0.19097842487243 85.468 29 Rb 0.94075518631408 0.04322986814504 0.19097842487243 85.468 30 Rb 0.44075518631408 0.45677013185497 0.30902157512757 85.468 31 Rb 0.55924481368592 0.95677013185496 0.69097842487243 85.468 32 Rb 0.05924481368592 0.54322986814504 0.80902157512757 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.097727640000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.276017030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.326924420000005 Atomic positions (fractional): 1 As 0.38104563258412 0.75000000000000 0.48686775819873 74.922 > 1 2 As 0.88104563258412 0.75000000000000 0.48686775819873 74.922 > 1 3 As 0.38104563258412 0.75000000000000 0.98686775819873 74.922 > 1 4 As 0.88104563258412 0.75000000000000 0.98686775819873 74.922 > 1 5 As 0.11895436741588 0.25000000000000 0.01313224180127 74.922 > 5 6 As 0.61895436741588 0.25000000000000 0.01313224180127 74.922 > 5 7 As 0.11895436741588 0.25000000000000 0.51313224180127 74.922 > 5 8 As 0.61895436741588 0.25000000000000 0.51313224180127 74.922 > 5 9 As 0.36895436741588 0.25000000000000 0.23686775819873 74.922 > 9 10 As 0.86895436741588 0.25000000000000 0.23686775819873 74.922 > 9 11 As 0.36895436741588 0.25000000000000 0.73686775819873 74.922 > 9 12 As 0.86895436741588 0.25000000000000 0.73686775819873 74.922 > 9 13 As 0.13104563258412 0.75000000000000 0.26313224180127 74.922 > 13 14 As 0.63104563258412 0.75000000000000 0.26313224180127 74.922 > 13 15 As 0.13104563258412 0.75000000000000 0.76313224180127 74.922 > 13 16 As 0.63104563258412 0.75000000000000 0.76313224180127 74.922 > 13 17 Se 0.18175066252823 0.07624346472832 0.48747847477342 78.960 > 17 18 Se 0.68175066252823 0.07624346472832 0.48747847477342 78.960 > 17 19 Se 0.18175066252823 0.07624346472832 0.98747847477342 78.960 > 17 20 Se 0.68175066252823 0.07624346472832 0.98747847477342 78.960 > 17 21 Se 0.43175066252823 0.42375653527168 0.26252152522658 78.960 > 21 22 Se 0.93175066252823 0.42375653527168 0.26252152522658 78.960 > 21 23 Se 0.43175066252823 0.42375653527168 0.76252152522658 78.960 > 21 24 Se 0.93175066252823 0.42375653527168 0.76252152522658 78.960 > 21 25 Se 0.06824933747177 0.92375653527168 0.23747847477342 78.960 > 25 26 Se 0.56824933747177 0.92375653527168 0.23747847477342 78.960 > 25 27 Se 0.06824933747177 0.92375653527168 0.73747847477342 78.960 > 25 28 Se 0.56824933747177 0.92375653527168 0.73747847477342 78.960 > 25 29 Se 0.31824933747177 0.57624346472832 0.01252152522658 78.960 > 29 30 Se 0.81824933747177 0.57624346472832 0.01252152522658 78.960 > 29 31 Se 0.31824933747177 0.57624346472832 0.51252152522658 78.960 > 29 32 Se 0.81824933747177 0.57624346472832 0.51252152522658 78.960 > 29 33 Se 0.01177659916428 0.25000000000000 0.45589670096302 78.960 > 33 34 Se 0.51177659916428 0.25000000000000 0.45589670096302 78.960 > 33 35 Se 0.01177659916428 0.25000000000000 0.95589670096302 78.960 > 33 36 Se 0.51177659916428 0.25000000000000 0.95589670096302 78.960 > 33 37 Se 0.26177659916428 0.25000000000000 0.29410329903698 78.960 > 37 38 Se 0.76177659916428 0.25000000000000 0.29410329903698 78.960 > 37 39 Se 0.26177659916428 0.25000000000000 0.79410329903698 78.960 > 37 40 Se 0.76177659916428 0.25000000000000 0.79410329903698 78.960 > 37 41 Se 0.23822340083572 0.75000000000000 0.20589670096302 78.960 > 41 42 Se 0.73822340083572 0.75000000000000 0.20589670096302 78.960 > 41 43 Se 0.23822340083572 0.75000000000000 0.70589670096302 78.960 > 41 44 Se 0.73822340083572 0.75000000000000 0.70589670096302 78.960 > 41 45 Se 0.48822340083572 0.75000000000000 0.04410329903698 78.960 > 45 46 Se 0.98822340083572 0.75000000000000 0.04410329903698 78.960 > 45 47 Se 0.48822340083572 0.75000000000000 0.54410329903698 78.960 > 45 48 Se 0.98822340083572 0.75000000000000 0.54410329903698 78.960 > 45 49 Se 0.31824933747177 0.92375653527168 0.01252152522658 78.960 > 49 50 Se 0.81824933747177 0.92375653527168 0.01252152522658 78.960 > 49 51 Se 0.31824933747177 0.92375653527168 0.51252152522658 78.960 > 49 52 Se 0.81824933747177 0.92375653527168 0.51252152522658 78.960 > 49 53 Se 0.18175066252823 0.42375653527168 0.48747847477342 78.960 > 53 54 Se 0.68175066252823 0.42375653527168 0.48747847477342 78.960 > 53 55 Se 0.18175066252823 0.42375653527168 0.98747847477342 78.960 > 53 56 Se 0.68175066252823 0.42375653527168 0.98747847477342 78.960 > 53 57 Se 0.43175066252823 0.07624346472832 0.26252152522658 78.960 > 57 58 Se 0.93175066252823 0.07624346472832 0.26252152522658 78.960 > 57 59 Se 0.43175066252823 0.07624346472832 0.76252152522658 78.960 > 57 60 Se 0.93175066252823 0.07624346472832 0.76252152522658 78.960 > 57 61 Se 0.06824933747177 0.57624346472832 0.23747847477342 78.960 > 61 62 Se 0.56824933747177 0.57624346472832 0.23747847477342 78.960 > 61 63 Se 0.06824933747177 0.57624346472832 0.73747847477342 78.960 > 61 64 Se 0.56824933747177 0.57624346472832 0.73747847477342 78.960 > 61 65 Se 0.40583440742932 0.75000000000000 0.37473569727713 78.960 > 65 66 Se 0.90583440742932 0.75000000000000 0.37473569727713 78.960 > 65 67 Se 0.40583440742932 0.75000000000000 0.87473569727712 78.960 > 65 68 Se 0.90583440742932 0.75000000000000 0.87473569727712 78.960 > 65 69 Se 0.15583440742932 0.75000000000000 0.37526430272287 78.960 > 69 70 Se 0.65583440742932 0.75000000000000 0.37526430272287 78.960 > 69 71 Se 0.15583440742932 0.75000000000000 0.87526430272288 78.960 > 69 72 Se 0.65583440742932 0.75000000000000 0.87526430272288 78.960 > 69 73 Se 0.34416559257068 0.25000000000000 0.12473569727712 78.960 > 73 74 Se 0.84416559257068 0.25000000000000 0.12473569727712 78.960 > 73 75 Se 0.34416559257068 0.25000000000000 0.62473569727712 78.960 > 73 76 Se 0.84416559257068 0.25000000000000 0.62473569727712 78.960 > 73 77 Se 0.09416559257068 0.25000000000000 0.12526430272288 78.960 > 77 78 Se 0.59416559257068 0.25000000000000 0.12526430272288 78.960 > 77 79 Se 0.09416559257068 0.25000000000000 0.62526430272288 78.960 > 77 80 Se 0.59416559257068 0.25000000000000 0.62526430272288 78.960 > 77 81 Rb 0.32772626563176 0.25000000000000 0.45818609382481 85.468 > 81 82 Rb 0.82772626563176 0.25000000000000 0.45818609382481 85.468 > 81 83 Rb 0.32772626563176 0.25000000000000 0.95818609382481 85.468 > 81 84 Rb 0.82772626563176 0.25000000000000 0.95818609382481 85.468 > 81 85 Rb 0.07772626563176 0.25000000000000 0.29181390617519 85.468 > 85 86 Rb 0.57772626563176 0.25000000000000 0.29181390617519 85.468 > 85 87 Rb 0.07772626563176 0.25000000000000 0.79181390617519 85.468 > 85 88 Rb 0.57772626563176 0.25000000000000 0.79181390617519 85.468 > 85 89 Rb 0.42227373436824 0.75000000000000 0.20818609382481 85.468 > 89 90 Rb 0.92227373436824 0.75000000000000 0.20818609382481 85.468 > 89 91 Rb 0.42227373436824 0.75000000000000 0.70818609382481 85.468 > 89 92 Rb 0.92227373436824 0.75000000000000 0.70818609382481 85.468 > 89 93 Rb 0.17227373436824 0.75000000000000 0.04181390617519 85.468 > 93 94 Rb 0.67227373436824 0.75000000000000 0.04181390617519 85.468 > 93 95 Rb 0.17227373436824 0.75000000000000 0.54181390617519 85.468 > 93 96 Rb 0.67227373436824 0.75000000000000 0.54181390617519 85.468 > 93 97 Rb 0.02962240684296 0.95677013185496 0.40451078756379 85.468 > 97 98 Rb 0.52962240684296 0.95677013185496 0.40451078756379 85.468 > 97 99 Rb 0.02962240684296 0.95677013185496 0.90451078756379 85.468 > 97 100 Rb 0.52962240684296 0.95677013185496 0.90451078756379 85.468 > 97 101 Rb 0.27962240684296 0.54322986814504 0.34548921243621 85.468 > 101 102 Rb 0.77962240684296 0.54322986814504 0.34548921243621 85.468 > 101 103 Rb 0.27962240684296 0.54322986814504 0.84548921243621 85.468 > 101 104 Rb 0.77962240684296 0.54322986814504 0.84548921243621 85.468 > 101 105 Rb 0.22037759315704 0.04322986814504 0.15451078756379 85.468 > 105 106 Rb 0.72037759315704 0.04322986814504 0.15451078756379 85.468 > 105 107 Rb 0.22037759315704 0.04322986814504 0.65451078756379 85.468 > 105 108 Rb 0.72037759315704 0.04322986814504 0.65451078756379 85.468 > 105 109 Rb 0.47037759315704 0.45677013185497 0.09548921243621 85.468 > 109 110 Rb 0.97037759315704 0.45677013185497 0.09548921243621 85.468 > 109 111 Rb 0.47037759315704 0.45677013185497 0.59548921243621 85.468 > 109 112 Rb 0.97037759315704 0.45677013185497 0.59548921243621 85.468 > 109 113 Rb 0.47037759315704 0.04322986814504 0.09548921243621 85.468 > 113 114 Rb 0.97037759315704 0.04322986814504 0.09548921243621 85.468 > 113 115 Rb 0.47037759315704 0.04322986814504 0.59548921243621 85.468 > 113 116 Rb 0.97037759315704 0.04322986814504 0.59548921243621 85.468 > 113 117 Rb 0.22037759315704 0.45677013185497 0.15451078756379 85.468 > 117 118 Rb 0.72037759315704 0.45677013185497 0.15451078756379 85.468 > 117 119 Rb 0.22037759315704 0.45677013185497 0.65451078756379 85.468 > 117 120 Rb 0.72037759315704 0.45677013185497 0.65451078756379 85.468 > 117 121 Rb 0.27962240684296 0.95677013185496 0.34548921243621 85.468 > 121 122 Rb 0.77962240684296 0.95677013185496 0.34548921243621 85.468 > 121 123 Rb 0.27962240684296 0.95677013185496 0.84548921243621 85.468 > 121 124 Rb 0.77962240684296 0.95677013185496 0.84548921243621 85.468 > 121 125 Rb 0.02962240684296 0.54322986814504 0.40451078756379 85.468 > 125 126 Rb 0.52962240684296 0.54322986814504 0.40451078756379 85.468 > 125 127 Rb 0.02962240684296 0.54322986814504 0.90451078756379 85.468 > 125 128 Rb 0.52962240684296 0.54322986814504 0.90451078756379 85.468 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4370122 0.0000000 0.0000000 0.0000000 6.0853672 0.0000000 0.0000000 0.0000000 4.4073171 -------------------------- Born effective charges -------------------------- 1 As 2.1220135 0.0000000 -0.5490707 0.0000000 3.2138368 0.0000000 -0.1129948 0.0000000 2.4424994 2 As 2.1220135 0.0000000 -0.5490707 0.0000000 3.2138368 0.0000000 -0.1129948 0.0000000 2.4424994 3 As 2.1220135 0.0000000 0.5490707 0.0000000 3.2138368 0.0000000 0.1129948 0.0000000 2.4424994 4 As 2.1220135 0.0000000 0.5490707 0.0000000 3.2138368 0.0000000 0.1129948 0.0000000 2.4424994 5 Se -0.9345206 -0.2078140 0.4571758 -0.0900227 -2.0269031 -0.3798218 0.2015753 -0.2231830 -1.1963269 6 Se -0.9345206 0.2078140 -0.4571758 0.0900227 -2.0269031 -0.3798218 -0.2015753 -0.2231830 -1.1963269 7 Se -0.9345206 -0.2078140 -0.4571758 -0.0900227 -2.0269031 0.3798218 -0.2015753 0.2231830 -1.1963269 8 Se -0.9345206 0.2078140 0.4571758 0.0900227 -2.0269031 0.3798218 0.2015753 0.2231830 -1.1963269 9 Se -2.8432144 0.0000000 -0.6398487 0.0000000 -1.6924554 0.0000000 -0.4305353 0.0000000 -1.3906831 10 Se -2.8432144 0.0000000 0.6398487 0.0000000 -1.6924554 0.0000000 0.4305353 0.0000000 -1.3906831 11 Se -2.8432144 0.0000000 0.6398487 0.0000000 -1.6924554 0.0000000 0.4305353 0.0000000 -1.3906831 12 Se -2.8432144 0.0000000 -0.6398487 0.0000000 -1.6924554 0.0000000 -0.4305353 0.0000000 -1.3906831 13 Se -0.9345206 -0.2078140 0.4571758 -0.0900227 -2.0269031 -0.3798218 0.2015753 -0.2231830 -1.1963269 14 Se -0.9345206 0.2078140 0.4571758 0.0900227 -2.0269031 0.3798218 0.2015753 0.2231830 -1.1963269 15 Se -0.9345206 -0.2078140 -0.4571758 -0.0900227 -2.0269031 0.3798218 -0.2015753 0.2231830 -1.1963269 16 Se -0.9345206 0.2078140 -0.4571758 0.0900227 -2.0269031 -0.3798218 -0.2015753 -0.2231830 -1.1963269 17 Se -1.0705082 0.0000000 0.6434361 0.0000000 -1.2111115 0.0000000 0.1765408 0.0000000 -2.4058081 18 Se -1.0705082 0.0000000 -0.6434361 0.0000000 -1.2111115 0.0000000 -0.1765408 0.0000000 -2.4058081 19 Se -1.0705082 0.0000000 -0.6434361 0.0000000 -1.2111115 0.0000000 -0.1765408 0.0000000 -2.4058081 20 Se -1.0705082 0.0000000 0.6434361 0.0000000 -1.2111115 0.0000000 0.1765408 0.0000000 -2.4058081 21 Rb 1.3878340 0.0000000 -0.0866709 0.0000000 1.2578488 0.0000000 0.0878448 0.0000000 1.4720928 22 Rb 1.3878340 0.0000000 0.0866709 0.0000000 1.2578488 0.0000000 -0.0878448 0.0000000 1.4720928 23 Rb 1.3878340 0.0000000 0.0866709 0.0000000 1.2578488 0.0000000 -0.0878448 0.0000000 1.4720928 24 Rb 1.3878340 0.0000000 -0.0866709 0.0000000 1.2578488 0.0000000 0.0878448 0.0000000 1.4720928 25 Rb 1.1364581 0.5433169 0.0433393 0.0186784 1.2428437 0.0226708 -0.0928088 0.1289128 1.1372764 26 Rb 1.1364581 -0.5433169 -0.0433393 -0.0186784 1.2428437 0.0226708 0.0928088 0.1289128 1.1372764 27 Rb 1.1364581 0.5433169 -0.0433393 0.0186784 1.2428437 -0.0226708 0.0928088 -0.1289128 1.1372764 28 Rb 1.1364581 -0.5433169 0.0433393 -0.0186784 1.2428437 -0.0226708 -0.0928088 -0.1289128 1.1372764 29 Rb 1.1364581 0.5433169 0.0433393 0.0186784 1.2428437 0.0226708 -0.0928088 0.1289128 1.1372764 30 Rb 1.1364581 -0.5433169 -0.0433393 -0.0186784 1.2428437 0.0226708 0.0928088 0.1289128 1.1372764 31 Rb 1.1364581 0.5433169 -0.0433393 0.0186784 1.2428437 -0.0226708 0.0928088 -0.1289128 1.1372764 32 Rb 1.1364581 -0.5433169 0.0433393 -0.0186784 1.2428437 -0.0226708 -0.0928088 -0.1289128 1.1372764 ---------------------------------------------------------------------------- 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 ... [ 5 4 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 283, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 27 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 0.815 ( 0.000 0.000 0.000) 0.000 0.831 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.038 ( 0.000 0.000 0.000) 0.000 1.038 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 7.956 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 8.072 ( 0.000 0.000 0.000) 0.000 8.179 ( 0.000 0.000 0.000) 0.000 8.196 ( 0.000 0.000 0.000) 0.000 8.197 ( 0.000 0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.465 ( 0.000 0.000 0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 8.643 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 11.934 0.000 0.000) 11.934 0.341 ( 15.624 0.000 0.000) 15.624 0.533 ( 24.031 0.000 0.000) 24.031 0.865 ( 3.242 0.000 0.000) 3.242 0.933 ( -5.835 0.000 0.000) 5.835 0.945 ( 10.783 0.000 0.000) 10.783 0.971 ( -6.224 0.000 0.000) 6.224 0.983 ( -4.073 0.000 0.000) 4.073 1.020 ( -2.614 0.000 0.000) 2.614 1.051 ( 0.609 0.000 0.000) 0.609 1.059 ( 3.124 0.000 0.000) 3.124 1.072 ( 0.311 0.000 0.000) 0.311 1.121 ( 1.379 0.000 0.000) 1.379 1.202 ( 4.488 0.000 0.000) 4.488 1.210 ( 3.493 0.000 0.000) 3.493 1.288 ( -3.159 0.000 0.000) 3.159 1.306 ( -2.380 0.000 0.000) 2.380 1.350 ( -1.480 0.000 0.000) 1.480 1.386 ( -2.862 0.000 0.000) 2.862 1.397 ( 6.221 0.000 0.000) 6.221 1.457 ( -0.130 0.000 0.000) 0.130 1.532 ( 4.958 0.000 0.000) 4.958 1.585 ( 0.439 0.000 0.000) 0.439 1.609 ( 0.433 0.000 0.000) 0.433 1.687 ( -3.191 0.000 0.000) 3.191 1.695 ( 0.371 0.000 0.000) 0.371 1.764 ( -2.192 0.000 0.000) 2.192 1.885 ( 3.993 0.000 0.000) 3.993 1.894 ( -2.329 0.000 0.000) 2.329 1.942 ( 0.024 0.000 0.000) 0.024 1.946 ( -5.023 0.000 0.000) 5.023 1.974 ( -4.513 0.000 0.000) 4.513 1.998 ( 4.642 0.000 0.000) 4.642 2.018 ( 1.066 0.000 0.000) 1.066 2.031 ( -2.070 0.000 0.000) 2.070 2.104 ( 0.275 0.000 0.000) 0.275 2.130 ( -4.618 0.000 0.000) 4.618 2.145 ( 0.414 0.000 0.000) 0.414 2.170 ( -2.781 0.000 0.000) 2.781 2.186 ( -1.119 0.000 0.000) 1.119 2.215 ( -1.542 0.000 0.000) 1.542 2.226 ( -0.912 0.000 0.000) 0.912 2.270 ( 2.051 0.000 0.000) 2.051 2.308 ( -4.506 0.000 0.000) 4.506 2.309 ( 0.007 0.000 0.000) 0.007 2.328 ( 2.293 0.000 0.000) 2.293 2.358 ( -3.408 0.000 0.000) 3.408 2.402 ( 3.525 0.000 0.000) 3.525 2.462 ( 4.809 0.000 0.000) 4.809 2.504 ( -2.175 0.000 0.000) 2.175 2.588 ( -0.087 0.000 0.000) 0.087 2.618 ( 0.695 0.000 0.000) 0.695 2.626 ( 2.535 0.000 0.000) 2.535 2.666 ( -2.573 0.000 0.000) 2.573 2.703 ( -3.265 0.000 0.000) 3.265 2.721 ( -2.532 0.000 0.000) 2.532 2.804 ( -0.112 0.000 0.000) 0.112 2.827 ( -0.359 0.000 0.000) 0.359 2.836 ( -0.315 0.000 0.000) 0.315 2.954 ( -4.112 0.000 0.000) 4.112 2.996 ( 6.952 0.000 0.000) 6.952 3.216 ( 2.606 0.000 0.000) 2.606 3.240 ( 1.956 0.000 0.000) 1.956 3.253 ( 2.469 0.000 0.000) 2.469 3.395 ( -2.561 0.000 0.000) 2.561 3.425 ( 0.720 0.000 0.000) 0.720 3.457 ( -2.188 0.000 0.000) 2.188 3.499 ( -2.165 0.000 0.000) 2.165 3.653 ( -0.467 0.000 0.000) 0.467 3.674 ( 0.553 0.000 0.000) 0.553 3.698 ( -0.900 0.000 0.000) 0.900 3.706 ( 0.817 0.000 0.000) 0.817 3.754 ( 0.283 0.000 0.000) 0.283 3.758 ( -1.882 0.000 0.000) 1.882 3.765 ( 0.689 0.000 0.000) 0.689 3.810 ( 0.298 0.000 0.000) 0.298 3.853 ( 0.608 0.000 0.000) 0.608 3.975 ( -2.024 0.000 0.000) 2.024 4.155 ( 0.930 0.000 0.000) 0.930 4.202 ( -0.519 0.000 0.000) 0.519 5.627 ( -0.262 0.000 0.000) 0.262 5.646 ( -0.078 0.000 0.000) 0.078 5.950 ( 0.367 0.000 0.000) 0.367 5.979 ( -0.859 0.000 0.000) 0.859 7.967 ( 0.827 0.000 0.000) 0.827 7.991 ( -0.240 0.000 0.000) 0.240 8.092 ( 1.758 0.000 0.000) 1.758 8.183 ( -0.538 0.000 0.000) 0.538 8.194 ( -0.166 0.000 0.000) 0.166 8.220 ( 0.855 0.000 0.000) 0.855 8.224 ( -0.283 0.000 0.000) 0.283 8.319 ( -2.233 0.000 0.000) 2.233 8.461 ( 0.686 0.000 0.000) 0.686 8.476 ( 0.572 0.000 0.000) 0.572 8.641 ( -0.017 0.000 0.000) 0.017 8.685 ( -0.517 0.000 0.000) 0.517 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 11.956 0.000 0.000) 11.956 0.637 ( 12.093 0.000 0.000) 12.093 0.743 ( -10.579 0.000 0.000) 10.579 0.818 ( -5.433 0.000 0.000) 5.433 0.905 ( -2.256 0.000 0.000) 2.256 0.933 ( -4.654 0.000 0.000) 4.654 0.960 ( 5.302 0.000 0.000) 5.302 0.994 ( 15.640 0.000 0.000) 15.640 1.056 ( -2.672 0.000 0.000) 2.672 1.115 ( 1.962 0.000 0.000) 1.962 1.136 ( 5.325 0.000 0.000) 5.325 1.150 ( 1.282 0.000 0.000) 1.282 1.189 ( 8.617 0.000 0.000) 8.617 1.196 ( -3.956 0.000 0.000) 3.956 1.259 ( -1.275 0.000 0.000) 1.275 1.292 ( 3.718 0.000 0.000) 3.718 1.294 ( -2.301 0.000 0.000) 2.301 1.304 ( 2.277 0.000 0.000) 2.277 1.346 ( -1.543 0.000 0.000) 1.543 1.363 ( -7.955 0.000 0.000) 7.955 1.493 ( 3.249 0.000 0.000) 3.249 1.583 ( -4.122 0.000 0.000) 4.122 1.596 ( 0.640 0.000 0.000) 0.640 1.626 ( -2.398 0.000 0.000) 2.398 1.677 ( 7.541 0.000 0.000) 7.541 1.731 ( 3.372 0.000 0.000) 3.372 1.741 ( 2.184 0.000 0.000) 2.184 1.811 ( -5.825 0.000 0.000) 5.825 1.829 ( -5.555 0.000 0.000) 5.555 1.867 ( -6.531 0.000 0.000) 6.531 1.953 ( 1.078 0.000 0.000) 1.078 1.974 ( 4.082 0.000 0.000) 4.082 1.979 ( -1.308 0.000 0.000) 1.308 2.032 ( -0.655 0.000 0.000) 0.655 2.088 ( 2.859 0.000 0.000) 2.859 2.099 ( 0.596 0.000 0.000) 0.596 2.109 ( 0.027 0.000 0.000) 0.027 2.111 ( -1.786 0.000 0.000) 1.786 2.136 ( -0.059 0.000 0.000) 0.059 2.164 ( 0.742 0.000 0.000) 0.742 2.175 ( -2.337 0.000 0.000) 2.337 2.209 ( 1.270 0.000 0.000) 1.270 2.213 ( -3.926 0.000 0.000) 3.926 2.285 ( -3.730 0.000 0.000) 3.730 2.338 ( 2.002 0.000 0.000) 2.002 2.346 ( 3.641 0.000 0.000) 3.641 2.369 ( 1.126 0.000 0.000) 1.126 2.417 ( -5.489 0.000 0.000) 5.489 2.460 ( 2.560 0.000 0.000) 2.560 2.544 ( -4.416 0.000 0.000) 4.416 2.559 ( 4.495 0.000 0.000) 4.495 2.642 ( 1.244 0.000 0.000) 1.244 2.643 ( -2.298 0.000 0.000) 2.298 2.646 ( 0.267 0.000 0.000) 0.267 2.654 ( -0.724 0.000 0.000) 0.724 2.661 ( -1.583 0.000 0.000) 1.583 2.800 ( 0.102 0.000 0.000) 0.102 2.813 ( -0.892 0.000 0.000) 0.892 2.838 ( 0.842 0.000 0.000) 0.842 2.876 ( -2.788 0.000 0.000) 2.788 3.150 ( 7.051 0.000 0.000) 7.051 3.257 ( -1.188 0.000 0.000) 1.188 3.278 ( 1.302 0.000 0.000) 1.302 3.288 ( 0.522 0.000 0.000) 0.522 3.342 ( -0.266 0.000 0.000) 0.266 3.396 ( -3.442 0.000 0.000) 3.442 3.436 ( 0.618 0.000 0.000) 0.618 3.457 ( -1.490 0.000 0.000) 1.490 3.653 ( 0.531 0.000 0.000) 0.531 3.674 ( -1.283 0.000 0.000) 1.283 3.690 ( 0.985 0.000 0.000) 0.985 3.719 ( -1.747 0.000 0.000) 1.747 3.732 ( 1.511 0.000 0.000) 1.511 3.755 ( -0.431 0.000 0.000) 0.431 3.786 ( 1.168 0.000 0.000) 1.168 3.806 ( -0.637 0.000 0.000) 0.637 3.876 ( 1.691 0.000 0.000) 1.691 3.924 ( -2.650 0.000 0.000) 2.650 4.174 ( 0.826 0.000 0.000) 0.826 4.190 ( -0.667 0.000 0.000) 0.667 5.627 ( 0.324 0.000 0.000) 0.324 5.639 ( -0.601 0.000 0.000) 0.601 5.957 ( 0.254 0.000 0.000) 0.254 5.963 ( -0.475 0.000 0.000) 0.475 7.982 ( 0.501 0.000 0.000) 0.501 7.987 ( -0.120 0.000 0.000) 0.120 8.134 ( 2.017 0.000 0.000) 2.017 8.168 ( -1.103 0.000 0.000) 1.103 8.197 ( 0.502 0.000 0.000) 0.502 8.212 ( -0.786 0.000 0.000) 0.786 8.240 ( 1.176 0.000 0.000) 1.176 8.273 ( -1.986 0.000 0.000) 1.986 8.473 ( 0.417 0.000 0.000) 0.417 8.479 ( -0.184 0.000 0.000) 0.184 8.650 ( 0.861 0.000 0.000) 0.861 8.670 ( -0.871 0.000 0.000) 0.871 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.253 ( 0.000 11.678 0.000) 11.678 0.331 ( 0.000 14.542 0.000) 14.542 0.600 ( 0.000 25.306 0.000) 25.306 0.741 ( 0.000 -7.817 0.000) 7.817 0.770 ( 0.000 -1.322 0.000) 1.322 0.878 ( 0.000 -8.320 0.000) 8.320 0.924 ( 0.000 -5.855 0.000) 5.855 1.035 ( 0.000 0.285 0.000) 0.285 1.061 ( 0.000 0.102 0.000) 0.102 1.064 ( 0.000 0.961 0.000) 0.961 1.080 ( 0.000 2.892 0.000) 2.892 1.151 ( 0.000 0.765 0.000) 0.765 1.182 ( 0.000 3.101 0.000) 3.101 1.197 ( 0.000 5.693 0.000) 5.693 1.220 ( 0.000 -3.016 0.000) 3.016 1.271 ( 0.000 -2.416 0.000) 2.416 1.278 ( 0.000 0.945 0.000) 0.945 1.287 ( 0.000 -6.587 0.000) 6.587 1.327 ( 0.000 -0.662 0.000) 0.662 1.340 ( 0.000 2.238 0.000) 2.238 1.439 ( 0.000 -1.902 0.000) 1.902 1.503 ( 0.000 -0.326 0.000) 0.326 1.640 ( 0.000 5.448 0.000) 5.448 1.674 ( 0.000 -3.807 0.000) 3.807 1.738 ( 0.000 8.254 0.000) 8.254 1.782 ( 0.000 -1.457 0.000) 1.457 1.795 ( 0.000 4.426 0.000) 4.426 1.856 ( 0.000 0.164 0.000) 0.164 1.915 ( 0.000 -0.139 0.000) 0.139 1.923 ( 0.000 -1.000 0.000) 1.000 1.952 ( 0.000 -3.980 0.000) 3.980 1.958 ( 0.000 0.240 0.000) 0.240 1.993 ( 0.000 -0.742 0.000) 0.742 2.032 ( 0.000 0.857 0.000) 0.857 2.103 ( 0.000 -1.119 0.000) 1.119 2.107 ( 0.000 -0.402 0.000) 0.402 2.119 ( 0.000 -4.982 0.000) 4.982 2.127 ( 0.000 -1.500 0.000) 1.500 2.134 ( 0.000 -3.566 0.000) 3.566 2.150 ( 0.000 0.456 0.000) 0.456 2.173 ( 0.000 -3.361 0.000) 3.361 2.213 ( 0.000 -4.447 0.000) 4.447 2.218 ( 0.000 -2.390 0.000) 2.390 2.287 ( 0.000 -3.041 0.000) 3.041 2.357 ( 0.000 4.768 0.000) 4.768 2.400 ( 0.000 3.818 0.000) 3.818 2.421 ( 0.000 1.240 0.000) 1.240 2.436 ( 0.000 3.712 0.000) 3.712 2.451 ( 0.000 1.788 0.000) 1.788 2.480 ( 0.000 3.103 0.000) 3.103 2.499 ( 0.000 -2.482 0.000) 2.482 2.623 ( 0.000 0.146 0.000) 0.146 2.625 ( 0.000 -4.566 0.000) 4.566 2.632 ( 0.000 1.837 0.000) 1.837 2.641 ( 0.000 -4.257 0.000) 4.257 2.708 ( 0.000 -1.155 0.000) 1.155 2.814 ( 0.000 -1.460 0.000) 1.460 2.815 ( 0.000 -2.684 0.000) 2.684 2.824 ( 0.000 1.023 0.000) 1.023 2.857 ( 0.000 0.929 0.000) 0.929 3.127 ( 0.000 -4.492 0.000) 4.492 3.144 ( 0.000 7.509 0.000) 7.509 3.150 ( 0.000 -2.720 0.000) 2.720 3.250 ( 0.000 2.372 0.000) 2.372 3.408 ( 0.000 -0.298 0.000) 0.298 3.461 ( 0.000 -1.831 0.000) 1.831 3.503 ( 0.000 3.802 0.000) 3.802 3.538 ( 0.000 0.796 0.000) 0.796 3.689 ( 0.000 1.684 0.000) 1.684 3.700 ( 0.000 2.778 0.000) 2.778 3.707 ( 0.000 0.851 0.000) 0.851 3.734 ( 0.000 1.009 0.000) 1.009 3.749 ( 0.000 0.111 0.000) 0.111 3.762 ( 0.000 0.432 0.000) 0.432 3.821 ( 0.000 2.057 0.000) 2.057 3.865 ( 0.000 2.986 0.000) 2.986 3.879 ( 0.000 2.281 0.000) 2.281 3.980 ( 0.000 -2.612 0.000) 2.612 4.092 ( 0.000 -4.366 0.000) 4.366 4.150 ( 0.000 -5.082 0.000) 5.082 5.676 ( 0.000 3.869 0.000) 3.869 5.686 ( 0.000 3.495 0.000) 3.495 5.899 ( 0.000 -3.961 0.000) 3.961 5.903 ( 0.000 -4.296 0.000) 4.296 8.016 ( 0.000 4.254 0.000) 4.254 8.022 ( 0.000 2.367 0.000) 2.367 8.079 ( 0.000 0.480 0.000) 0.480 8.154 ( 0.000 -2.677 0.000) 2.677 8.202 ( 0.000 2.571 0.000) 2.571 8.222 ( 0.000 1.452 0.000) 1.452 8.250 ( 0.000 0.834 0.000) 0.834 8.445 ( 0.000 -2.821 0.000) 2.821 8.472 ( 0.000 1.857 0.000) 1.857 8.529 ( 0.000 -2.324 0.000) 2.324 8.559 ( 0.000 -1.623 0.000) 1.623 8.608 ( 0.000 -2.914 0.000) 2.914 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 8.622 8.651 0.000) 12.213 0.424 ( 9.133 8.710 0.000) 12.620 0.783 ( 4.142 -6.090 0.000) 7.365 0.787 ( 13.367 16.125 0.000) 20.945 0.840 ( 3.705 -3.617 0.000) 5.177 0.878 ( 0.281 -7.162 0.000) 7.167 0.923 ( 1.244 -4.571 0.000) 4.737 1.014 ( -2.541 -0.059 0.000) 2.542 1.025 ( -6.335 3.148 0.000) 7.074 1.057 ( -2.982 2.582 0.000) 3.944 1.080 ( 1.887 -0.882 0.000) 2.083 1.140 ( 1.898 0.421 0.000) 1.944 1.147 ( 0.423 2.533 0.000) 2.568 1.173 ( -2.363 -0.556 0.000) 2.428 1.250 ( 3.947 2.431 0.000) 4.635 1.269 ( 0.096 -2.243 0.000) 2.245 1.282 ( 0.333 -2.627 0.000) 2.648 1.306 ( -0.593 -0.626 0.000) 0.862 1.362 ( 2.513 -1.844 0.000) 3.118 1.405 ( 2.754 -0.464 0.000) 2.793 1.475 ( 2.999 3.712 0.000) 4.772 1.504 ( 2.599 -1.616 0.000) 3.061 1.587 ( -3.496 4.393 0.000) 5.614 1.662 ( -0.503 -1.757 0.000) 1.828 1.730 ( -3.260 3.005 0.000) 4.434 1.750 ( -2.769 -1.764 0.000) 3.283 1.808 ( 1.359 6.608 0.000) 6.747 1.845 ( 0.558 -0.818 0.000) 0.991 1.893 ( -1.646 0.161 0.000) 1.654 1.939 ( -3.023 -0.536 0.000) 3.070 1.969 ( 0.814 -1.289 0.000) 1.524 1.984 ( 2.509 -0.236 0.000) 2.520 2.007 ( 2.962 -0.232 0.000) 2.971 2.012 ( -2.168 -3.210 0.000) 3.873 2.032 ( -3.622 2.747 0.000) 4.546 2.077 ( -2.287 -2.037 0.000) 3.063 2.093 ( -0.697 -1.889 0.000) 2.014 2.106 ( -2.530 -2.502 0.000) 3.558 2.108 ( 0.199 0.682 0.000) 0.711 2.155 ( -1.467 -3.606 0.000) 3.893 2.200 ( 2.061 -0.707 0.000) 2.179 2.223 ( -1.921 -3.736 0.000) 4.201 2.232 ( 0.500 -1.317 0.000) 1.408 2.269 ( 2.793 -0.272 0.000) 2.806 2.334 ( -1.980 3.154 0.000) 3.724 2.395 ( -3.172 0.332 0.000) 3.189 2.411 ( 1.540 4.661 0.000) 4.909 2.432 ( -0.640 0.808 0.000) 1.031 2.463 ( 2.427 1.483 0.000) 2.844 2.512 ( 1.160 1.014 0.000) 1.541 2.570 ( -0.979 -4.363 0.000) 4.471 2.584 ( 1.216 -1.184 0.000) 1.697 2.591 ( -1.976 -1.724 0.000) 2.622 2.642 ( 1.165 -5.160 0.000) 5.289 2.643 ( -0.285 1.853 0.000) 1.874 2.684 ( -1.665 -0.348 0.000) 1.701 2.799 ( -0.556 -2.014 0.000) 2.089 2.823 ( 0.190 -1.718 0.000) 1.729 2.823 ( -0.303 1.095 0.000) 1.137 2.909 ( 0.535 -2.145 0.000) 2.211 3.132 ( 0.546 7.795 0.000) 7.814 3.150 ( 2.306 -3.325 0.000) 4.047 3.199 ( 3.436 -3.368 0.000) 4.811 3.278 ( 2.563 2.056 0.000) 3.286 3.403 ( -0.346 -0.867 0.000) 0.933 3.439 ( -1.988 -1.893 0.000) 2.745 3.475 ( -2.488 3.819 0.000) 4.558 3.513 ( -2.106 0.935 0.000) 2.304 3.692 ( 0.242 1.669 0.000) 1.687 3.693 ( -0.383 2.274 0.000) 2.306 3.719 ( 1.004 1.327 0.000) 1.664 3.728 ( -0.696 1.451 0.000) 1.609 3.755 ( 0.930 -0.274 0.000) 0.970 3.765 ( 0.050 0.097 0.000) 0.109 3.802 ( -2.239 2.766 0.000) 3.558 3.850 ( -1.040 3.414 0.000) 3.569 3.871 ( 0.445 2.948 0.000) 2.982 3.949 ( -2.477 -2.313 0.000) 3.389 4.100 ( 0.804 -4.591 0.000) 4.661 4.145 ( -0.437 -4.961 0.000) 4.980 5.675 ( -0.102 4.047 0.000) 4.048 5.684 ( -0.030 3.501 0.000) 3.501 5.903 ( 0.326 -4.014 0.000) 4.027 5.911 ( 0.197 -4.855 0.000) 4.859 8.024 ( 0.241 2.775 0.000) 2.786 8.046 ( 1.419 5.012 0.000) 5.209 8.100 ( 2.014 0.749 0.000) 2.149 8.162 ( 0.801 -2.210 0.000) 2.351 8.194 ( -0.421 1.113 0.000) 1.190 8.217 ( -0.507 1.149 0.000) 1.255 8.247 ( -0.262 0.606 0.000) 0.660 8.364 ( -5.667 -0.514 0.000) 5.691 8.477 ( 0.358 1.537 0.000) 1.579 8.490 ( -0.320 1.164 0.000) 1.207 8.602 ( 0.994 -5.046 0.000) 5.143 8.605 ( -0.169 -2.961 0.000) 2.966 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 10.285 5.709 0.000) 11.763 0.642 ( 9.212 1.873 0.000) 9.401 0.810 ( -8.403 4.903 0.000) 9.729 0.819 ( -2.006 0.264 0.000) 2.023 0.879 ( -0.884 -2.826 0.000) 2.961 0.903 ( -2.490 -3.209 0.000) 4.062 0.940 ( 4.445 -2.380 0.000) 5.042 1.006 ( 2.590 -0.447 0.000) 2.628 1.014 ( 3.126 -4.177 0.000) 5.217 1.075 ( -5.987 -1.461 0.000) 6.163 1.092 ( 0.090 -5.181 0.000) 5.181 1.130 ( 4.561 2.581 0.000) 5.241 1.145 ( 2.884 -3.837 0.000) 4.799 1.196 ( 3.340 0.891 0.000) 3.456 1.264 ( -2.573 1.753 0.000) 3.114 1.284 ( -1.669 1.423 0.000) 2.193 1.322 ( 3.011 2.538 0.000) 3.938 1.335 ( 2.449 1.313 0.000) 2.778 1.411 ( 2.584 2.962 0.000) 3.931 1.441 ( 1.895 1.425 0.000) 2.371 1.520 ( -0.764 1.527 0.000) 1.708 1.527 ( -1.687 0.759 0.000) 1.849 1.568 ( 1.942 -0.844 0.000) 2.118 1.635 ( -4.985 0.698 0.000) 5.033 1.691 ( 2.917 -1.233 0.000) 3.167 1.745 ( 5.481 1.177 0.000) 5.606 1.780 ( -3.448 0.896 0.000) 3.563 1.839 ( -2.814 3.233 0.000) 4.286 1.854 ( -2.649 2.374 0.000) 3.557 1.885 ( 1.687 -2.682 0.000) 3.169 1.899 ( -6.781 2.987 0.000) 7.410 1.952 ( -4.140 -2.884 0.000) 5.046 2.016 ( 0.547 -2.159 0.000) 2.227 2.017 ( 0.566 -1.960 0.000) 2.040 2.071 ( 3.342 -0.282 0.000) 3.354 2.076 ( 2.670 -1.562 0.000) 3.093 2.089 ( 0.282 -1.206 0.000) 1.238 2.102 ( 1.065 1.828 0.000) 2.115 2.115 ( 0.386 -1.336 0.000) 1.390 2.126 ( -0.991 -3.312 0.000) 3.457 2.169 ( -2.342 -2.213 0.000) 3.222 2.197 ( -3.472 1.171 0.000) 3.664 2.237 ( 2.059 0.688 0.000) 2.171 2.298 ( -2.999 -1.202 0.000) 3.230 2.334 ( 2.330 2.020 0.000) 3.084 2.373 ( 1.910 1.613 0.000) 2.500 2.422 ( 0.156 3.061 0.000) 3.065 2.447 ( 1.305 3.988 0.000) 4.196 2.488 ( -2.191 0.365 0.000) 2.221 2.497 ( -1.794 0.685 0.000) 1.920 2.546 ( 1.065 -2.412 0.000) 2.637 2.553 ( 0.171 -5.342 0.000) 5.345 2.609 ( -1.661 0.439 0.000) 1.718 2.613 ( -0.730 -3.995 0.000) 4.061 2.669 ( 0.963 -1.130 0.000) 1.484 2.674 ( 0.189 0.084 0.000) 0.207 2.799 ( 0.345 -0.638 0.000) 0.725 2.807 ( -0.717 0.582 0.000) 0.924 2.828 ( 0.748 -1.394 0.000) 1.582 2.868 ( -2.789 -1.420 0.000) 3.130 3.173 ( 2.268 3.317 0.000) 4.018 3.193 ( 0.818 -1.468 0.000) 1.680 3.273 ( 3.753 -3.039 0.000) 4.830 3.333 ( 1.070 0.889 0.000) 1.391 3.370 ( -1.764 -0.356 0.000) 1.800 3.412 ( -3.162 3.925 0.000) 5.040 3.425 ( 1.249 -0.761 0.000) 1.463 3.465 ( -2.275 0.495 0.000) 2.329 3.688 ( 0.106 2.188 0.000) 2.190 3.696 ( -0.319 1.780 0.000) 1.809 3.719 ( 0.489 1.779 0.000) 1.845 3.742 ( 0.254 0.584 0.000) 0.637 3.754 ( -1.203 2.488 0.000) 2.763 3.763 ( -0.358 -0.116 0.000) 0.377 3.789 ( 2.204 0.267 0.000) 2.220 3.833 ( -1.391 2.911 0.000) 3.226 3.879 ( 0.317 1.885 0.000) 1.912 3.897 ( -1.828 -1.651 0.000) 2.464 4.118 ( 0.815 -4.792 0.000) 4.860 4.134 ( -0.640 -4.830 0.000) 4.872 5.676 ( 0.231 4.147 0.000) 4.154 5.682 ( -0.254 3.782 0.000) 3.791 5.909 ( 0.156 -4.105 0.000) 4.108 5.911 ( -0.070 -4.367 0.000) 4.367 8.034 ( 0.717 3.768 0.000) 3.836 8.051 ( -0.634 5.156 0.000) 5.195 8.151 ( 2.427 1.357 0.000) 2.781 8.183 ( 0.531 0.045 0.000) 0.533 8.195 ( 0.367 -0.221 0.000) 0.428 8.199 ( -0.931 -0.253 0.000) 0.965 8.241 ( -0.049 -0.100 0.000) 0.111 8.271 ( -3.086 -0.913 0.000) 3.218 8.483 ( 0.212 1.047 0.000) 1.068 8.487 ( -0.154 0.789 0.000) 0.804 8.606 ( 0.258 -3.473 0.000) 3.483 8.610 ( 0.013 -4.415 0.000) 4.415 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 -11.638 0.000) 11.638 0.515 ( 0.000 11.638 0.000) 11.638 0.634 ( 0.000 -12.542 0.000) 12.542 0.634 ( 0.000 12.542 0.000) 12.542 0.805 ( 0.000 -4.172 0.000) 4.172 0.805 ( 0.000 4.172 0.000) 4.172 1.047 ( 0.000 -9.859 0.000) 9.859 1.047 ( 0.000 -0.614 0.000) 0.614 1.047 ( 0.000 0.614 0.000) 0.614 1.047 ( 0.000 9.858 0.000) 9.858 1.137 ( 0.000 -4.946 0.000) 4.946 1.137 ( 0.000 4.946 0.000) 4.946 1.176 ( 0.000 -2.384 0.000) 2.384 1.176 ( 0.000 2.384 0.000) 2.384 1.252 ( 0.000 -1.195 0.000) 1.195 1.252 ( 0.000 1.195 0.000) 1.195 1.293 ( 0.000 -8.883 0.000) 8.883 1.293 ( 0.000 8.883 0.000) 8.883 1.307 ( 0.000 -2.359 0.000) 2.359 1.307 ( 0.000 2.359 0.000) 2.359 1.408 ( 0.000 -3.006 0.000) 3.006 1.408 ( 0.000 3.006 0.000) 3.006 1.716 ( 0.000 -4.041 0.000) 4.041 1.716 ( 0.000 4.041 0.000) 4.041 1.794 ( 0.000 -5.960 0.000) 5.960 1.794 ( 0.000 5.960 0.000) 5.960 1.859 ( 0.000 -1.999 0.000) 1.999 1.859 ( 0.000 1.999 0.000) 1.999 1.898 ( 0.000 -1.645 0.000) 1.645 1.898 ( 0.000 1.645 0.000) 1.645 1.966 ( 0.000 -1.770 0.000) 1.770 1.966 ( 0.000 1.770 0.000) 1.770 1.969 ( 0.000 -4.826 0.000) 4.826 1.969 ( 0.000 4.826 0.000) 4.826 2.067 ( 0.000 -0.126 0.000) 0.126 2.067 ( 0.000 0.126 0.000) 0.126 2.086 ( 0.000 -1.150 0.000) 1.150 2.086 ( 0.000 1.150 0.000) 1.150 2.104 ( 0.000 -1.017 0.000) 1.017 2.104 ( 0.000 1.017 0.000) 1.017 2.186 ( 0.000 -1.169 0.000) 1.169 2.186 ( 0.000 1.169 0.000) 1.169 2.218 ( 0.000 -2.964 0.000) 2.964 2.218 ( 0.000 2.964 0.000) 2.964 2.449 ( 0.000 -1.143 0.000) 1.143 2.449 ( 0.000 1.143 0.000) 1.143 2.459 ( 0.000 -0.076 0.000) 0.076 2.459 ( 0.000 0.076 0.000) 0.076 2.482 ( 0.000 -1.312 0.000) 1.312 2.482 ( 0.000 1.312 0.000) 1.312 2.517 ( 0.000 -6.648 0.000) 6.648 2.517 ( 0.000 6.648 0.000) 6.648 2.595 ( 0.000 -0.948 0.000) 0.948 2.595 ( 0.000 0.948 0.000) 0.948 2.700 ( 0.000 -3.660 0.000) 3.660 2.700 ( 0.000 3.660 0.000) 3.660 2.770 ( 0.000 -1.717 0.000) 1.717 2.770 ( 0.000 1.717 0.000) 1.717 2.850 ( 0.000 -1.127 0.000) 1.127 2.850 ( 0.000 1.127 0.000) 1.127 3.095 ( 0.000 -1.373 0.000) 1.373 3.095 ( 0.000 1.373 0.000) 1.373 3.265 ( 0.000 -2.255 0.000) 2.255 3.265 ( 0.000 2.255 0.000) 2.255 3.415 ( 0.000 -1.471 0.000) 1.471 3.415 ( 0.000 1.471 0.000) 1.471 3.546 ( 0.000 -0.427 0.000) 0.427 3.546 ( 0.000 0.427 0.000) 0.427 3.726 ( 0.000 -0.713 0.000) 0.713 3.726 ( 0.000 0.105 0.000) 0.105 3.726 ( 0.000 -0.105 0.000) 0.105 3.726 ( 0.000 0.713 0.000) 0.713 3.758 ( 0.000 -0.616 0.000) 0.616 3.758 ( 0.000 0.616 0.000) 0.616 3.899 ( 0.000 -4.346 0.000) 4.346 3.899 ( 0.000 4.346 0.000) 4.346 3.972 ( 0.000 -5.643 0.000) 5.643 3.972 ( 0.000 5.643 0.000) 5.643 4.001 ( 0.000 -7.679 0.000) 7.679 4.001 ( 0.000 7.679 0.000) 7.679 5.787 ( 0.000 -5.599 0.000) 5.599 5.787 ( 0.000 5.599 0.000) 5.599 5.789 ( 0.000 -5.403 0.000) 5.403 5.789 ( 0.000 5.403 0.000) 5.403 8.079 ( 0.000 -0.960 0.000) 0.960 8.079 ( 0.000 0.960 0.000) 0.960 8.088 ( 0.000 -3.193 0.000) 3.193 8.088 ( 0.000 3.193 0.000) 3.193 8.250 ( 0.000 -0.797 0.000) 0.797 8.250 ( 0.000 0.797 0.000) 0.797 8.317 ( 0.000 -7.143 0.000) 7.143 8.317 ( 0.000 7.143 0.000) 7.143 8.523 ( 0.000 -1.215 0.000) 1.215 8.523 ( 0.000 1.215 0.000) 1.215 8.533 ( 0.000 -3.424 0.000) 3.424 8.533 ( 0.000 3.424 0.000) 3.424 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 6.046 -10.728 0.000) 12.314 0.584 ( 6.046 10.728 0.000) 12.314 0.659 ( 2.734 -11.074 0.000) 11.406 0.659 ( 2.734 11.074 0.000) 11.406 0.834 ( 2.348 -2.786 0.000) 3.644 0.834 ( 2.348 2.786 0.000) 3.644 1.034 ( -1.469 -2.116 0.000) 2.576 1.034 ( -1.469 2.116 0.000) 2.576 1.054 ( -0.535 -5.180 0.000) 5.208 1.054 ( -0.535 5.180 0.000) 5.208 1.116 ( -4.229 -1.285 0.000) 4.420 1.116 ( -4.229 1.285 0.000) 4.420 1.192 ( 1.724 -2.744 0.000) 3.241 1.192 ( 1.724 2.744 0.000) 3.241 1.233 ( 1.746 -5.770 0.000) 6.028 1.233 ( 1.746 5.770 0.000) 6.028 1.302 ( 1.618 -3.819 0.000) 4.147 1.302 ( 1.618 3.819 0.000) 4.147 1.341 ( 3.007 -2.422 0.000) 3.862 1.341 ( 3.007 2.422 0.000) 3.862 1.498 ( 6.231 -1.146 0.000) 6.336 1.498 ( 6.231 1.146 0.000) 6.336 1.681 ( -2.412 -3.408 0.000) 4.176 1.681 ( -2.412 3.408 0.000) 4.176 1.709 ( -5.245 -4.413 0.000) 6.854 1.709 ( -5.245 4.413 0.000) 6.854 1.899 ( -0.656 -4.032 0.000) 4.085 1.899 ( -0.656 4.032 0.000) 4.085 1.908 ( -3.526 -3.736 0.000) 5.137 1.908 ( -3.526 3.736 0.000) 5.137 1.931 ( 2.933 -2.760 0.000) 4.028 1.931 ( 2.933 2.760 0.000) 4.028 1.968 ( 1.166 -1.503 0.000) 1.902 1.968 ( 1.166 1.503 0.000) 1.902 2.071 ( -1.380 -1.202 0.000) 1.830 2.071 ( -1.380 1.202 0.000) 1.830 2.096 ( -1.479 -0.484 0.000) 1.556 2.096 ( -1.479 0.484 0.000) 1.556 2.102 ( 0.568 -1.410 0.000) 1.520 2.102 ( 0.568 1.410 0.000) 1.520 2.194 ( 1.736 -0.694 0.000) 1.870 2.194 ( 1.736 0.694 0.000) 1.870 2.220 ( 0.351 -2.908 0.000) 2.929 2.220 ( 0.351 2.908 0.000) 2.929 2.419 ( -0.836 -1.607 0.000) 1.812 2.419 ( -0.836 1.607 0.000) 1.812 2.424 ( -1.833 -3.858 0.000) 4.271 2.424 ( -1.833 3.858 0.000) 4.271 2.523 ( 0.701 -0.520 0.000) 0.873 2.523 ( 0.701 0.520 0.000) 0.873 2.532 ( 0.287 -3.665 0.000) 3.676 2.532 ( 0.287 3.665 0.000) 3.676 2.579 ( 0.341 -1.312 0.000) 1.356 2.579 ( 0.341 1.312 0.000) 1.356 2.675 ( -1.976 -1.980 0.000) 2.798 2.675 ( -1.976 1.980 0.000) 2.798 2.779 ( 0.759 -1.357 0.000) 1.555 2.779 ( 0.759 1.357 0.000) 1.555 2.858 ( -0.285 -2.120 0.000) 2.139 2.858 ( -0.285 2.120 0.000) 2.139 3.133 ( 3.165 -1.751 0.000) 3.617 3.133 ( 3.165 1.751 0.000) 3.617 3.272 ( 0.811 -3.713 0.000) 3.801 3.272 ( 0.811 3.713 0.000) 3.801 3.398 ( -1.152 -0.916 0.000) 1.472 3.398 ( -1.152 0.916 0.000) 1.472 3.521 ( -2.213 -0.552 0.000) 2.281 3.521 ( -2.213 0.552 0.000) 2.281 3.727 ( 0.038 -0.889 0.000) 0.890 3.727 ( 0.038 0.889 0.000) 0.890 3.731 ( 0.437 -1.425 0.000) 1.490 3.731 ( 0.437 1.425 0.000) 1.490 3.754 ( -0.236 -0.808 0.000) 0.842 3.754 ( -0.236 0.808 0.000) 0.842 3.878 ( -2.088 -3.737 0.000) 4.281 3.878 ( -2.088 3.737 0.000) 4.281 3.969 ( 0.090 -6.569 0.000) 6.569 3.969 ( 0.090 6.569 0.000) 6.569 4.001 ( -0.068 -7.339 0.000) 7.339 4.001 ( -0.068 7.339 0.000) 7.339 5.789 ( 0.172 -5.748 0.000) 5.750 5.789 ( 0.172 5.748 0.000) 5.750 5.790 ( 0.105 -5.607 0.000) 5.608 5.790 ( 0.105 5.607 0.000) 5.608 8.098 ( 0.942 -3.411 0.000) 3.539 8.098 ( 0.942 3.411 0.000) 3.539 8.110 ( 2.502 -0.412 0.000) 2.535 8.110 ( 2.502 0.412 0.000) 2.535 8.244 ( -0.561 -0.855 0.000) 1.023 8.244 ( -0.561 0.855 0.000) 1.023 8.278 ( -3.204 -5.796 0.000) 6.623 8.278 ( -3.204 5.796 0.000) 6.623 8.522 ( -0.036 -2.071 0.000) 2.071 8.522 ( -0.036 2.071 0.000) 2.071 8.531 ( -0.155 -3.237 0.000) 3.241 8.531 ( -0.155 3.237 0.000) 3.241 ======================= Grid point 14 (9/27) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 6.809 -8.512 0.000) 10.900 0.733 ( 6.809 8.512 0.000) 10.900 0.746 ( 4.544 -6.796 0.000) 8.175 0.746 ( 4.544 6.796 0.000) 8.175 0.872 ( 0.435 -2.598 0.000) 2.634 0.872 ( 0.435 2.598 0.000) 2.634 0.950 ( -7.178 -6.987 0.000) 10.017 0.950 ( -7.178 6.987 0.000) 10.017 1.003 ( 0.066 -2.152 0.000) 2.153 1.003 ( 0.066 2.152 0.000) 2.153 1.048 ( -2.867 -3.127 0.000) 4.242 1.048 ( -2.867 3.127 0.000) 4.242 1.242 ( 2.398 -3.721 0.000) 4.427 1.242 ( 2.398 3.721 0.000) 4.427 1.266 ( 0.335 -4.724 0.000) 4.736 1.266 ( 0.335 4.724 0.000) 4.736 1.381 ( 4.561 -5.068 0.000) 6.818 1.381 ( 4.561 5.068 0.000) 6.818 1.407 ( 2.262 -3.547 0.000) 4.207 1.407 ( 2.262 3.547 0.000) 4.207 1.565 ( -0.568 -2.482 0.000) 2.546 1.565 ( -0.568 2.482 0.000) 2.546 1.601 ( -4.490 -3.567 0.000) 5.734 1.601 ( -4.490 3.567 0.000) 5.734 1.713 ( 6.499 -3.952 0.000) 7.606 1.713 ( 6.499 3.952 0.000) 7.606 1.829 ( -3.662 -4.032 0.000) 5.447 1.829 ( -3.662 4.032 0.000) 5.447 1.880 ( -0.265 -1.817 0.000) 1.837 1.880 ( -0.265 1.817 0.000) 1.837 1.934 ( -4.700 -2.142 0.000) 5.165 1.934 ( -4.700 2.142 0.000) 5.165 2.007 ( 1.858 -3.770 0.000) 4.203 2.007 ( 1.858 3.770 0.000) 4.203 2.020 ( 0.216 -3.602 0.000) 3.608 2.020 ( 0.216 3.602 0.000) 3.608 2.080 ( -0.582 -0.437 0.000) 0.728 2.080 ( -0.582 0.437 0.000) 0.728 2.090 ( -1.314 -0.479 0.000) 1.398 2.090 ( -1.314 0.479 0.000) 1.398 2.228 ( 0.764 -1.369 0.000) 1.568 2.228 ( 0.764 1.369 0.000) 1.568 2.230 ( 0.329 -4.150 0.000) 4.163 2.230 ( 0.329 4.150 0.000) 4.163 2.418 ( 1.078 -5.155 0.000) 5.267 2.418 ( 1.078 5.155 0.000) 5.267 2.423 ( 0.785 -1.677 0.000) 1.851 2.423 ( 0.785 1.677 0.000) 1.851 2.514 ( -0.525 -2.431 0.000) 2.487 2.514 ( -0.525 2.431 0.000) 2.487 2.520 ( -1.067 -1.601 0.000) 1.924 2.520 ( -1.067 1.601 0.000) 1.924 2.608 ( 1.382 -4.003 0.000) 4.235 2.608 ( 1.382 4.003 0.000) 4.235 2.636 ( -1.533 -3.196 0.000) 3.545 2.636 ( -1.533 3.196 0.000) 3.545 2.798 ( 1.068 -0.728 0.000) 1.292 2.798 ( 1.068 0.728 0.000) 1.292 2.829 ( -1.878 -1.492 0.000) 2.398 2.829 ( -1.878 1.492 0.000) 2.398 3.206 ( 3.466 -2.310 0.000) 4.165 3.206 ( 3.466 2.310 0.000) 4.165 3.268 ( -1.966 -4.343 0.000) 4.767 3.268 ( -1.966 4.343 0.000) 4.767 3.404 ( 2.214 -1.345 0.000) 2.590 3.404 ( 2.214 1.345 0.000) 2.590 3.464 ( -3.022 -0.921 0.000) 3.159 3.464 ( -3.022 0.921 0.000) 3.159 3.728 ( 0.156 -1.426 0.000) 1.434 3.728 ( 0.156 1.426 0.000) 1.434 3.734 ( -0.282 -1.251 0.000) 1.282 3.734 ( -0.282 1.251 0.000) 1.282 3.767 ( 1.774 -1.629 0.000) 2.409 3.767 ( 1.774 1.629 0.000) 2.409 3.820 ( -3.036 -3.060 0.000) 4.311 3.820 ( -3.036 3.060 0.000) 4.311 3.980 ( 0.766 -7.040 0.000) 7.082 3.980 ( 0.766 7.040 0.000) 7.082 3.995 ( -0.549 -6.980 0.000) 7.001 3.995 ( -0.549 6.980 0.000) 7.001 5.793 ( 0.108 -5.850 0.000) 5.851 5.793 ( 0.106 -5.722 0.000) 5.723 5.793 ( 0.106 5.722 0.000) 5.723 5.793 ( 0.108 5.850 0.000) 5.851 8.126 ( 1.727 -3.882 0.000) 4.249 8.126 ( 1.727 3.882 0.000) 4.249 8.152 ( 0.462 -2.583 0.000) 2.624 8.152 ( 0.462 2.583 0.000) 2.624 8.217 ( -1.399 -3.072 0.000) 3.375 8.217 ( -1.399 3.072 0.000) 3.375 8.226 ( -1.074 -1.255 0.000) 1.652 8.226 ( -1.074 1.255 0.000) 1.652 8.524 ( 0.167 -2.789 0.000) 2.794 8.524 ( 0.167 2.789 0.000) 2.794 8.527 ( -0.178 -3.020 0.000) 3.025 8.527 ( -0.178 3.020 0.000) 3.025 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.000 0.000 11.498) 11.498 0.266 ( 0.000 0.000 13.252) 13.252 0.459 ( 0.000 0.000 22.182) 22.182 0.756 ( 0.000 0.000 -4.614) 4.614 0.876 ( 0.000 0.000 4.188) 4.188 0.917 ( 0.000 0.000 -8.290) 8.290 1.019 ( 0.000 0.000 -0.531) 0.531 1.031 ( 0.000 0.000 -0.063) 0.063 1.031 ( 0.000 0.000 2.859) 2.859 1.050 ( 0.000 0.000 1.153) 1.153 1.068 ( 0.000 0.000 -1.240) 1.240 1.115 ( 0.000 0.000 1.537) 1.537 1.164 ( 0.000 0.000 3.065) 3.065 1.208 ( 0.000 0.000 4.449) 4.449 1.214 ( 0.000 0.000 0.949) 0.949 1.246 ( 0.000 0.000 1.772) 1.772 1.343 ( 0.000 0.000 -0.999) 0.999 1.357 ( 0.000 0.000 -0.479) 0.479 1.360 ( 0.000 0.000 3.160) 3.160 1.417 ( 0.000 0.000 -1.125) 1.125 1.435 ( 0.000 0.000 -0.792) 0.792 1.485 ( 0.000 0.000 3.655) 3.655 1.565 ( 0.000 0.000 -1.406) 1.406 1.575 ( 0.000 0.000 -5.353) 5.353 1.657 ( 0.000 0.000 2.564) 2.564 1.784 ( 0.000 0.000 -0.713) 0.713 1.827 ( 0.000 0.000 0.091) 0.091 1.872 ( 0.000 0.000 5.171) 5.171 1.907 ( 0.000 0.000 -2.383) 2.383 1.932 ( 0.000 0.000 -1.267) 1.267 1.932 ( 0.000 0.000 -4.393) 4.393 1.939 ( 0.000 0.000 1.538) 1.538 1.970 ( 0.000 0.000 -3.321) 3.321 1.975 ( 0.000 0.000 -5.769) 5.769 2.017 ( 0.000 0.000 -1.217) 1.217 2.176 ( 0.000 0.000 2.232) 2.232 2.177 ( 0.000 0.000 -1.764) 1.764 2.195 ( 0.000 0.000 0.964) 0.964 2.214 ( 0.000 0.000 0.830) 0.830 2.228 ( 0.000 0.000 -0.431) 0.431 2.241 ( 0.000 0.000 3.441) 3.441 2.277 ( 0.000 0.000 1.325) 1.325 2.310 ( 0.000 0.000 1.160) 1.160 2.332 ( 0.000 0.000 -2.368) 2.368 2.344 ( 0.000 0.000 -1.742) 1.742 2.360 ( 0.000 0.000 1.281) 1.281 2.365 ( 0.000 0.000 -1.383) 1.383 2.420 ( 0.000 0.000 1.774) 1.774 2.459 ( 0.000 0.000 4.465) 4.465 2.474 ( 0.000 0.000 -4.546) 4.546 2.528 ( 0.000 0.000 -2.519) 2.519 2.575 ( 0.000 0.000 -1.994) 1.994 2.597 ( 0.000 0.000 -1.420) 1.420 2.675 ( 0.000 0.000 -3.325) 3.325 2.715 ( 0.000 0.000 -0.574) 0.574 2.755 ( 0.000 0.000 -0.417) 0.417 2.805 ( 0.000 0.000 0.282) 0.282 2.824 ( 0.000 0.000 0.682) 0.682 2.826 ( 0.000 0.000 -0.378) 0.378 2.901 ( 0.000 0.000 -4.083) 4.083 2.972 ( 0.000 0.000 4.828) 4.828 3.171 ( 0.000 0.000 -1.402) 1.402 3.209 ( 0.000 0.000 -0.676) 0.676 3.215 ( 0.000 0.000 0.100) 0.100 3.424 ( 0.000 0.000 0.141) 0.141 3.434 ( 0.000 0.000 1.636) 1.636 3.470 ( 0.000 0.000 -0.991) 0.991 3.510 ( 0.000 0.000 -1.348) 1.348 3.678 ( 0.000 0.000 0.986) 0.986 3.679 ( 0.000 0.000 1.540) 1.540 3.700 ( 0.000 0.000 0.316) 0.316 3.748 ( 0.000 0.000 -0.892) 0.892 3.752 ( 0.000 0.000 0.290) 0.290 3.775 ( 0.000 0.000 0.122) 0.122 3.795 ( 0.000 0.000 0.516) 0.516 3.800 ( 0.000 0.000 0.220) 0.220 3.859 ( 0.000 0.000 0.588) 0.588 3.862 ( 0.000 0.000 0.204) 0.204 4.148 ( 0.000 0.000 0.500) 0.500 4.200 ( 0.000 0.000 -0.807) 0.807 5.634 ( 0.000 0.000 0.180) 0.180 5.645 ( 0.000 0.000 -0.098) 0.098 5.946 ( 0.000 0.000 -0.069) 0.069 5.952 ( 0.000 0.000 -0.274) 0.274 7.960 ( 0.000 0.000 0.346) 0.346 7.991 ( 0.000 0.000 -0.359) 0.359 8.067 ( 0.000 0.000 -0.283) 0.283 8.145 ( 0.000 0.000 -2.433) 2.433 8.200 ( 0.000 0.000 0.304) 0.304 8.210 ( 0.000 0.000 0.685) 0.685 8.213 ( 0.000 0.000 0.862) 0.862 8.224 ( 0.000 0.000 -0.240) 0.240 8.475 ( 0.000 0.000 0.934) 0.934 8.559 ( 0.000 0.000 -1.543) 1.543 8.682 ( 0.000 0.000 3.124) 3.124 8.835 ( 0.000 0.000 -1.067) 1.067 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 11.969 0.000 7.741) 14.254 0.429 ( 9.304 0.000 11.121) 14.500 0.642 ( 17.132 0.000 11.260) 20.501 0.873 ( 8.489 0.000 -3.761) 9.285 0.894 ( 0.802 0.000 1.940) 2.099 0.912 ( -1.372 0.000 -3.139) 3.426 0.958 ( -2.364 0.000 -1.224) 2.662 1.001 ( -4.264 0.000 -1.307) 4.460 1.030 ( -2.127 0.000 0.100) 2.129 1.040 ( -1.236 0.000 -0.166) 1.247 1.089 ( 4.372 0.000 3.363) 5.515 1.115 ( 0.223 0.000 5.600) 5.604 1.119 ( 0.550 0.000 -0.019) 0.551 1.240 ( 2.220 0.000 0.060) 2.220 1.250 ( 2.852 0.000 2.668) 3.905 1.292 ( 2.541 0.000 2.884) 3.844 1.316 ( -4.717 0.000 1.751) 5.031 1.363 ( -0.840 0.000 0.249) 0.876 1.380 ( -1.844 0.000 0.027) 1.844 1.431 ( 2.228 0.000 -3.187) 3.889 1.439 ( 3.846 0.000 3.308) 5.073 1.528 ( 3.669 0.000 1.711) 4.049 1.568 ( 0.595 0.000 -1.733) 1.832 1.573 ( -0.038 0.000 -4.400) 4.400 1.645 ( -0.549 0.000 1.993) 2.067 1.762 ( -1.932 0.000 -0.206) 1.943 1.806 ( -1.072 0.000 4.315) 4.447 1.888 ( -1.822 0.000 -2.214) 2.867 1.901 ( -1.550 0.000 -2.163) 2.661 1.904 ( -0.455 0.000 -0.465) 0.651 1.916 ( 0.375 0.000 0.616) 0.721 1.963 ( -2.241 0.000 -4.397) 4.935 1.978 ( 1.533 0.000 -1.712) 2.298 1.987 ( 4.466 0.000 -1.259) 4.640 2.030 ( 0.758 0.000 -0.559) 0.942 2.114 ( -7.527 0.000 2.419) 7.906 2.132 ( -4.414 0.000 1.444) 4.644 2.145 ( -2.551 0.000 -0.469) 2.594 2.171 ( -1.342 0.000 -3.267) 3.532 2.178 ( -3.164 0.000 0.521) 3.207 2.209 ( -1.441 0.000 -0.589) 1.556 2.251 ( -4.048 0.000 1.772) 4.419 2.289 ( -3.412 0.000 -0.875) 3.523 2.294 ( 2.436 0.000 2.127) 3.234 2.316 ( -2.261 0.000 -0.886) 2.429 2.342 ( 2.304 0.000 1.192) 2.594 2.365 ( -2.376 0.000 0.846) 2.522 2.415 ( 3.596 0.000 1.269) 3.814 2.446 ( -0.262 0.000 -1.834) 1.853 2.510 ( 1.796 0.000 0.723) 1.936 2.579 ( 1.968 0.000 -3.316) 3.856 2.592 ( 1.368 0.000 -1.001) 1.695 2.623 ( 1.500 0.000 0.057) 1.501 2.630 ( -2.904 0.000 -1.808) 3.420 2.690 ( -1.407 0.000 -1.643) 2.163 2.696 ( -2.154 0.000 -0.661) 2.253 2.804 ( -0.267 0.000 -0.020) 0.268 2.821 ( -0.476 0.000 -0.482) 0.677 2.845 ( -0.117 0.000 0.697) 0.706 2.961 ( -0.910 0.000 -0.885) 1.269 3.037 ( 5.510 0.000 3.423) 6.487 3.204 ( 2.802 0.000 -1.229) 3.060 3.244 ( 2.511 0.000 0.241) 2.523 3.252 ( 2.760 0.000 0.032) 2.761 3.397 ( -2.544 0.000 0.186) 2.551 3.429 ( 0.353 0.000 0.780) 0.856 3.447 ( -2.163 0.000 -0.970) 2.370 3.489 ( -1.640 0.000 -0.897) 1.869 3.663 ( -1.106 0.000 1.001) 1.492 3.683 ( 0.419 0.000 0.842) 0.940 3.696 ( 0.162 0.000 0.397) 0.429 3.711 ( -1.492 0.000 0.238) 1.511 3.745 ( -0.563 0.000 -0.868) 1.035 3.753 ( -0.130 0.000 -0.245) 0.277 3.778 ( -0.497 0.000 0.793) 0.936 3.809 ( 0.129 0.000 -0.113) 0.172 3.864 ( 0.907 0.000 1.041) 1.381 3.947 ( 1.077 0.000 -1.723) 2.031 4.157 ( 0.678 0.000 0.216) 0.712 4.199 ( -0.434 0.000 -0.566) 0.713 5.631 ( -0.200 0.000 0.292) 0.353 5.645 ( -0.058 0.000 -0.091) 0.108 5.950 ( 0.380 0.000 -0.053) 0.384 5.962 ( 0.130 0.000 -0.946) 0.955 7.969 ( 0.715 0.000 0.209) 0.745 7.989 ( -0.148 0.000 -0.242) 0.284 8.082 ( 1.563 0.000 -0.632) 1.686 8.172 ( 1.066 0.000 -2.328) 2.561 8.197 ( -0.196 0.000 0.290) 0.350 8.200 ( -0.626 0.000 -0.915) 1.109 8.221 ( -0.289 0.000 -0.265) 0.392 8.237 ( 0.880 0.000 -1.991) 2.176 8.480 ( 0.269 0.000 0.672) 0.724 8.536 ( -1.787 0.000 1.453) 2.303 8.669 ( -0.497 0.000 2.895) 2.937 8.743 ( -3.547 0.000 3.173) 4.759 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 8.997 0.000 9.345) 12.972 0.676 ( 10.463 0.000 3.645) 11.080 0.798 ( -7.656 0.000 4.695) 8.981 0.828 ( -4.443 0.000 0.941) 4.541 0.897 ( -0.954 0.000 0.067) 0.956 0.934 ( -3.310 0.000 -0.207) 3.316 1.000 ( 2.300 0.000 2.527) 3.417 1.025 ( 10.798 0.000 1.222) 10.867 1.036 ( 0.072 0.000 -1.970) 1.971 1.088 ( 9.999 0.000 -1.635) 10.132 1.131 ( -1.132 0.000 -0.287) 1.168 1.132 ( 0.759 0.000 -0.923) 1.195 1.192 ( -5.551 0.000 0.335) 5.561 1.216 ( 5.510 0.000 2.543) 6.069 1.278 ( 1.837 0.000 2.190) 2.859 1.305 ( 2.447 0.000 0.225) 2.457 1.316 ( -1.695 0.000 1.266) 2.115 1.351 ( -1.705 0.000 0.417) 1.755 1.362 ( 1.037 0.000 4.838) 4.948 1.402 ( -5.568 0.000 4.250) 7.005 1.501 ( 3.639 0.000 0.837) 3.734 1.578 ( -1.912 0.000 -0.114) 1.915 1.582 ( 1.225 0.000 -1.310) 1.793 1.593 ( 0.819 0.000 -2.057) 2.214 1.689 ( 5.262 0.000 1.184) 5.393 1.744 ( 2.482 0.000 0.097) 2.484 1.781 ( -0.332 0.000 3.869) 3.883 1.811 ( -5.863 0.000 0.252) 5.869 1.824 ( -3.842 0.000 0.006) 3.842 1.866 ( -6.583 0.000 -0.851) 6.638 1.933 ( 3.252 0.000 -0.544) 3.297 1.975 ( 3.663 0.000 -0.789) 3.747 2.016 ( 1.243 0.000 -1.052) 1.628 2.021 ( -4.067 0.000 2.406) 4.725 2.048 ( 3.222 0.000 -2.556) 4.113 2.061 ( 0.752 0.000 -2.430) 2.544 2.090 ( -2.577 0.000 -2.015) 3.271 2.104 ( 0.639 0.000 -0.850) 1.063 2.122 ( 0.178 0.000 -0.607) 0.632 2.157 ( -2.309 0.000 -1.474) 2.739 2.168 ( 0.981 0.000 -3.641) 3.771 2.169 ( -2.427 0.000 -0.696) 2.525 2.208 ( -3.195 0.000 -1.208) 3.416 2.261 ( -3.860 0.000 -2.371) 4.530 2.344 ( 0.194 0.000 0.646) 0.675 2.364 ( 3.112 0.000 1.475) 3.444 2.383 ( 1.112 0.000 1.162) 1.609 2.385 ( -3.997 0.000 -2.060) 4.497 2.475 ( 2.561 0.000 1.360) 2.899 2.553 ( -4.362 0.000 0.449) 4.385 2.559 ( 2.184 0.000 -0.249) 2.198 2.591 ( -0.570 0.000 -2.973) 3.027 2.629 ( 1.777 0.000 -0.847) 1.969 2.655 ( 1.028 0.000 -0.100) 1.033 2.658 ( -1.114 0.000 -0.109) 1.119 2.670 ( -0.700 0.000 0.086) 0.705 2.797 ( -0.099 0.000 -0.300) 0.315 2.806 ( -0.835 0.000 -0.584) 1.019 2.859 ( 1.678 0.000 2.102) 2.689 2.908 ( -2.817 0.000 2.348) 3.668 3.168 ( 6.348 0.000 1.735) 6.581 3.258 ( 0.222 0.000 -0.029) 0.223 3.285 ( 1.164 0.000 0.625) 1.321 3.291 ( 0.715 0.000 0.332) 0.789 3.337 ( -1.233 0.000 -0.344) 1.280 3.385 ( -3.474 0.000 -0.997) 3.614 3.440 ( 0.587 0.000 0.312) 0.665 3.457 ( -1.172 0.000 -0.062) 1.174 3.653 ( 0.304 0.000 0.036) 0.306 3.674 ( -1.531 0.000 -0.099) 1.534 3.696 ( 0.813 0.000 0.537) 0.975 3.720 ( -1.439 0.000 0.060) 1.440 3.727 ( 1.654 0.000 -0.235) 1.671 3.750 ( -0.436 0.000 -0.310) 0.535 3.786 ( 0.915 0.000 0.033) 0.916 3.804 ( -0.624 0.000 -0.262) 0.676 3.889 ( 1.611 0.000 1.175) 1.994 3.929 ( -1.913 0.000 0.388) 1.952 4.171 ( 0.670 0.000 -0.249) 0.715 4.185 ( -0.708 0.000 -0.439) 0.833 5.630 ( 0.243 0.000 0.282) 0.372 5.639 ( -0.478 0.000 0.044) 0.480 5.957 ( 0.249 0.000 -0.013) 0.250 5.960 ( -0.136 0.000 -0.228) 0.265 7.982 ( 0.443 0.000 0.016) 0.444 7.987 ( -0.066 0.000 -0.074) 0.100 8.124 ( 2.139 0.000 -0.803) 2.285 8.164 ( -1.594 0.000 -0.321) 1.626 8.198 ( 0.364 0.000 0.121) 0.384 8.206 ( 1.213 0.000 -3.053) 3.285 8.211 ( -0.680 0.000 -0.168) 0.700 8.233 ( -1.052 0.000 -2.758) 2.952 8.486 ( 0.457 0.000 0.938) 1.043 8.503 ( -1.222 0.000 1.905) 2.263 8.675 ( 0.861 0.000 2.059) 2.231 8.698 ( -1.356 0.000 2.085) 2.487 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 11.055 5.414) 12.310 0.441 ( 0.000 8.287 12.765) 15.219 0.658 ( 0.000 10.293 2.781) 10.662 0.775 ( 0.000 7.925 4.176) 8.958 0.808 ( 0.000 -5.795 5.149) 7.752 0.898 ( 0.000 -7.271 1.406) 7.405 0.915 ( 0.000 -4.129 -1.029) 4.255 1.005 ( 0.000 1.220 -1.668) 2.066 1.026 ( 0.000 -0.220 -1.534) 1.550 1.043 ( 0.000 1.914 -3.024) 3.579 1.102 ( 0.000 -0.162 0.483) 0.509 1.165 ( 0.000 1.422 -0.853) 1.658 1.174 ( 0.000 -3.534 1.277) 3.757 1.224 ( 0.000 5.852 3.987) 7.081 1.240 ( 0.000 -3.806 -1.714) 4.174 1.253 ( 0.000 1.223 0.106) 1.228 1.265 ( 0.000 -1.368 2.545) 2.890 1.329 ( 0.000 -3.817 1.652) 4.159 1.348 ( 0.000 0.236 1.472) 1.491 1.399 ( 0.000 0.793 4.468) 4.538 1.455 ( 0.000 0.742 1.780) 1.928 1.495 ( 0.000 3.091 -0.954) 3.235 1.618 ( 0.000 2.712 -2.366) 3.599 1.679 ( 0.000 0.229 1.700) 1.716 1.710 ( 0.000 5.714 -2.551) 6.257 1.771 ( 0.000 -2.109 -0.688) 2.219 1.835 ( 0.000 3.636 0.306) 3.648 1.839 ( 0.000 -0.865 2.829) 2.958 1.909 ( 0.000 -0.560 -0.560) 0.792 1.920 ( 0.000 -1.278 -0.401) 1.339 1.937 ( 0.000 0.215 -2.432) 2.441 1.954 ( 0.000 0.419 -4.877) 4.895 1.957 ( 0.000 1.662 -3.129) 3.543 1.993 ( 0.000 1.128 -4.619) 4.755 2.058 ( 0.000 0.717 1.819) 1.955 2.081 ( 0.000 -6.881 2.767) 7.417 2.113 ( 0.000 -4.792 -1.003) 4.895 2.124 ( 0.000 -4.696 0.051) 4.696 2.134 ( 0.000 -2.393 -2.462) 3.433 2.179 ( 0.000 -6.936 -0.116) 6.937 2.201 ( 0.000 -2.811 -1.143) 3.035 2.229 ( 0.000 -6.990 2.411) 7.394 2.261 ( 0.000 0.256 3.438) 3.447 2.296 ( 0.000 -0.497 1.135) 1.239 2.349 ( 0.000 2.822 -0.295) 2.838 2.377 ( 0.000 1.475 -2.368) 2.790 2.397 ( 0.000 2.620 -2.736) 3.788 2.453 ( 0.000 -0.397 -2.493) 2.524 2.469 ( 0.000 2.078 1.941) 2.844 2.477 ( 0.000 0.287 0.551) 0.621 2.490 ( 0.000 2.445 2.146) 3.253 2.575 ( 0.000 -2.867 -2.110) 3.560 2.605 ( 0.000 0.430 -1.674) 1.729 2.657 ( 0.000 -1.580 2.174) 2.687 2.660 ( 0.000 1.562 0.065) 1.563 2.743 ( 0.000 -1.861 1.919) 2.673 2.808 ( 0.000 -3.257 -0.836) 3.363 2.811 ( 0.000 -0.950 -0.331) 1.006 2.824 ( 0.000 1.068 0.082) 1.072 2.856 ( 0.000 0.564 -0.179) 0.592 3.090 ( 0.000 0.068 -1.374) 1.376 3.139 ( 0.000 -2.344 -1.038) 2.563 3.188 ( 0.000 3.292 2.169) 3.942 3.257 ( 0.000 2.353 0.332) 2.376 3.412 ( 0.000 -0.206 0.358) 0.413 3.446 ( 0.000 -1.410 -1.192) 1.846 3.515 ( 0.000 3.469 0.875) 3.578 3.537 ( 0.000 1.393 -0.156) 1.402 3.681 ( 0.000 0.733 -0.196) 0.759 3.692 ( 0.000 0.041 -0.906) 0.906 3.721 ( 0.000 2.264 0.818) 2.407 3.733 ( 0.000 1.268 -0.248) 1.292 3.756 ( 0.000 0.527 1.026) 1.153 3.768 ( 0.000 0.437 0.525) 0.684 3.824 ( 0.000 2.180 0.260) 2.195 3.867 ( 0.000 2.788 0.128) 2.791 3.877 ( 0.000 1.841 -0.131) 1.846 3.931 ( 0.000 1.049 -3.344) 3.505 4.092 ( 0.000 -4.641 0.329) 4.653 4.142 ( 0.000 -5.012 -0.752) 5.068 5.677 ( 0.000 3.774 0.055) 3.774 5.682 ( 0.000 3.453 -0.225) 3.460 5.898 ( 0.000 -4.020 -0.101) 4.021 5.900 ( 0.000 -4.286 -0.242) 4.293 8.011 ( 0.000 3.473 -0.425) 3.499 8.015 ( 0.000 1.841 -0.620) 1.943 8.072 ( 0.000 1.117 -0.366) 1.176 8.135 ( 0.000 -0.946 -1.763) 2.001 8.204 ( 0.000 1.004 0.305) 1.049 8.226 ( 0.000 1.274 0.295) 1.307 8.250 ( 0.000 0.846 0.024) 0.847 8.296 ( 0.000 2.439 -4.971) 5.537 8.492 ( 0.000 1.414 0.683) 1.570 8.545 ( 0.000 -1.037 -0.981) 1.428 8.647 ( 0.000 -2.784 3.065) 4.141 8.682 ( 0.000 -7.453 5.801) 9.445 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 7.983 6.406 4.688) 11.258 0.516 ( 6.191 6.028 12.060) 14.836 0.758 ( 6.511 -0.589 -2.194) 6.896 0.853 ( 0.975 -0.904 2.562) 2.886 0.866 ( 4.155 -2.881 2.794) 5.776 0.883 ( 5.564 4.720 3.319) 8.016 0.937 ( 1.578 -2.381 0.669) 2.934 0.997 ( 0.063 -0.943 -0.037) 0.946 1.035 ( -1.933 2.529 -0.885) 3.304 1.060 ( -1.585 0.488 -0.742) 1.817 1.094 ( -1.640 0.200 2.221) 2.768 1.134 ( 2.419 3.498 -1.133) 4.401 1.157 ( 0.198 -0.845 1.311) 1.572 1.192 ( 0.015 -2.339 0.793) 2.470 1.259 ( -0.679 -1.636 1.603) 2.389 1.266 ( 0.044 -1.123 0.126) 1.131 1.291 ( 2.234 -0.758 1.512) 2.802 1.332 ( 0.058 -2.360 2.557) 3.480 1.368 ( 1.747 0.418 0.781) 1.958 1.433 ( -0.484 -0.230 0.917) 1.062 1.476 ( 3.341 2.800 -1.327) 4.556 1.505 ( 2.849 4.484 2.576) 5.904 1.610 ( -0.828 1.889 0.150) 2.068 1.642 ( -1.494 0.386 0.630) 1.667 1.706 ( -1.327 2.830 -2.197) 3.820 1.749 ( -1.852 -1.949 0.235) 2.699 1.838 ( 0.042 2.851 1.636) 3.288 1.843 ( -0.480 -0.289 -0.149) 0.580 1.892 ( -1.304 -0.531 -0.458) 1.481 1.910 ( -1.869 -0.259 -1.655) 2.510 1.939 ( 1.580 -2.099 -2.368) 3.537 1.966 ( 0.343 0.294 -2.722) 2.760 1.985 ( -0.236 1.339 -3.673) 3.916 2.005 ( 2.174 1.550 -0.964) 2.839 2.024 ( -2.408 -3.040 0.734) 3.947 2.064 ( -1.847 -3.592 -0.751) 4.108 2.072 ( -1.716 0.457 -0.357) 1.811 2.105 ( -0.217 -2.158 0.330) 2.194 2.130 ( -1.698 -2.426 -1.270) 3.222 2.158 ( -2.004 -0.876 1.134) 2.464 2.188 ( 0.493 -5.361 0.067) 5.384 2.221 ( -0.434 -0.960 0.253) 1.083 2.250 ( -0.903 -1.805 1.321) 2.412 2.294 ( -0.670 -0.901 0.589) 1.267 2.342 ( 0.123 1.902 0.105) 1.909 2.357 ( -2.236 3.032 -1.057) 3.913 2.403 ( 1.004 1.051 -1.443) 2.048 2.432 ( 0.854 1.141 -0.817) 1.643 2.477 ( -0.110 1.020 0.754) 1.273 2.495 ( 1.253 0.129 -1.047) 1.638 2.546 ( -0.783 -2.251 -1.901) 3.048 2.571 ( 2.900 -1.150 -0.121) 3.122 2.586 ( -2.134 -1.824 -0.761) 2.909 2.644 ( -0.852 1.344 0.278) 1.616 2.654 ( -0.192 -1.967 0.346) 2.006 2.698 ( -2.373 -0.505 0.888) 2.583 2.809 ( 0.252 -1.694 -0.205) 1.725 2.811 ( -0.217 -0.598 0.430) 0.768 2.825 ( 0.150 0.447 0.086) 0.479 2.914 ( 1.062 -2.485 0.054) 2.702 3.111 ( 2.411 2.220 -0.381) 3.300 3.174 ( 2.730 -1.126 -0.224) 2.962 3.207 ( 2.128 -0.302 1.745) 2.769 3.284 ( 2.425 1.815 0.304) 3.045 3.406 ( -0.521 -0.554 0.199) 0.786 3.424 ( -2.015 -1.192 -1.089) 2.582 3.487 ( -2.243 3.495 0.911) 4.252 3.514 ( -2.032 1.321 0.048) 2.424 3.687 ( 0.367 0.701 -0.342) 0.862 3.692 ( 0.125 1.552 0.047) 1.558 3.721 ( -0.680 1.054 -0.153) 1.264 3.726 ( 0.450 1.825 0.082) 1.882 3.759 ( 0.198 0.964 0.255) 1.016 3.763 ( -0.306 0.250 -0.007) 0.396 3.809 ( -1.625 2.621 0.594) 3.140 3.847 ( -1.132 3.140 -0.265) 3.348 3.876 ( 0.566 2.249 0.419) 2.357 3.931 ( -0.765 -1.550 -1.344) 2.189 4.101 ( 0.652 -4.747 0.132) 4.793 4.141 ( -0.342 -5.013 -0.566) 5.056 5.676 ( -0.021 3.949 0.166) 3.953 5.683 ( 0.087 3.474 -0.060) 3.476 5.903 ( 0.377 -4.015 -0.071) 4.033 5.906 ( 0.292 -4.491 -0.367) 4.516 8.020 ( 0.419 2.494 -0.383) 2.558 8.034 ( 1.332 4.219 -0.981) 4.532 8.091 ( 1.767 0.904 -0.678) 2.097 8.143 ( 0.819 -1.179 -1.676) 2.206 8.197 ( -0.335 0.059 0.213) 0.401 8.215 ( -1.105 1.216 -0.269) 1.665 8.244 ( -0.596 0.731 -0.371) 1.014 8.274 ( -1.901 1.158 -3.985) 4.564 8.493 ( 0.084 1.140 0.707) 1.344 8.537 ( -0.881 0.096 1.106) 1.417 8.632 ( -0.767 -3.073 3.214) 4.513 8.659 ( -1.132 -5.309 3.830) 6.643 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 7.933 3.307 5.025) 9.956 0.679 ( 8.309 2.057 6.010) 10.459 0.815 ( -1.855 1.289 1.029) 2.482 0.859 ( -0.061 -2.108 -0.253) 2.124 0.884 ( -5.176 1.434 3.072) 6.187 0.902 ( -2.497 -1.137 0.006) 2.744 0.972 ( 4.273 -2.860 3.108) 6.008 0.990 ( 0.708 0.007 0.289) 0.764 1.021 ( -0.960 -2.315 -0.928) 2.672 1.098 ( -2.717 -1.280 2.297) 3.781 1.132 ( 5.339 0.509 1.502) 5.570 1.139 ( 3.871 -2.410 1.959) 4.963 1.195 ( 1.581 -3.239 2.207) 4.227 1.207 ( -0.195 -3.013 3.104) 4.330 1.251 ( 0.097 3.218 -2.283) 3.947 1.267 ( 0.019 -0.255 -2.262) 2.277 1.307 ( 0.575 1.949 -0.140) 2.037 1.342 ( -1.052 1.293 0.428) 1.721 1.403 ( 2.865 2.747 0.337) 3.983 1.456 ( 0.777 1.352 0.994) 1.849 1.517 ( 1.955 1.874 0.498) 2.754 1.562 ( 0.648 1.014 3.161) 3.382 1.602 ( -0.024 -0.068 2.217) 2.218 1.625 ( -2.806 1.286 0.201) 3.093 1.684 ( 2.284 -0.525 0.018) 2.343 1.748 ( 3.878 0.827 0.438) 3.989 1.785 ( -5.122 -0.404 -0.216) 5.142 1.834 ( 0.010 0.926 0.746) 1.189 1.854 ( -3.594 1.916 -1.270) 4.267 1.862 ( -1.940 -0.698 -2.100) 2.943 1.934 ( -1.371 -0.127 1.638) 2.140 1.956 ( -1.454 -2.657 -1.921) 3.587 1.965 ( 0.840 -0.670 -2.972) 3.160 1.989 ( -1.818 -0.824 1.592) 2.553 2.062 ( 2.161 -0.250 -1.202) 2.485 2.072 ( 1.565 -1.979 -1.305) 2.840 2.077 ( 1.644 -0.267 -1.300) 2.113 2.096 ( -0.724 -2.298 -1.203) 2.693 2.108 ( 1.137 1.123 -0.492) 1.672 2.130 ( -0.500 -0.009 0.381) 0.629 2.166 ( -1.418 -0.970 -0.403) 1.765 2.198 ( -3.582 0.754 -0.103) 3.662 2.229 ( 0.586 1.449 -1.068) 1.893 2.276 ( -2.972 -0.298 -1.974) 3.580 2.324 ( 2.571 2.053 -0.712) 3.366 2.384 ( -0.333 1.009 0.558) 1.200 2.408 ( 1.708 1.515 -0.246) 2.296 2.451 ( 0.892 2.736 -0.278) 2.891 2.469 ( -0.650 0.427 -0.623) 0.996 2.493 ( -2.934 -0.786 -0.626) 3.101 2.553 ( 0.629 -2.048 -0.678) 2.247 2.562 ( 2.409 -3.148 0.180) 3.968 2.593 ( -1.672 -2.284 -0.822) 2.948 2.602 ( -1.533 -1.156 -0.208) 1.931 2.668 ( 0.766 -1.251 -0.327) 1.503 2.675 ( -0.261 -0.535 -0.058) 0.598 2.803 ( -0.232 0.425 -0.153) 0.508 2.807 ( -0.479 0.378 0.244) 0.657 2.840 ( 1.567 -1.442 1.574) 2.648 2.885 ( -2.486 -2.014 1.370) 3.480 3.179 ( 3.252 1.421 0.897) 3.661 3.220 ( 0.053 -0.192 2.078) 2.088 3.262 ( 3.517 -2.494 -1.020) 4.430 3.325 ( -0.556 -0.324 -0.919) 1.122 3.375 ( -0.308 1.227 0.596) 1.399 3.404 ( -0.690 2.216 -0.303) 2.341 3.441 ( -0.956 0.932 1.054) 1.701 3.466 ( -2.208 0.601 0.097) 2.290 3.686 ( 0.144 1.909 0.077) 1.916 3.696 ( -0.609 1.820 -0.026) 1.920 3.718 ( 1.045 1.453 -0.243) 1.806 3.740 ( 0.398 0.689 0.024) 0.796 3.751 ( -0.907 1.651 -0.430) 1.932 3.758 ( -0.441 1.045 -0.043) 1.135 3.795 ( 1.088 1.027 0.417) 1.553 3.826 ( -1.337 2.225 -0.521) 2.648 3.887 ( 0.587 1.061 0.750) 1.426 3.905 ( -1.230 -1.278 0.578) 1.865 4.115 ( 0.670 -4.838 -0.300) 4.894 4.129 ( -0.665 -4.874 -0.490) 4.943 5.678 ( 0.205 4.105 0.231) 4.117 5.683 ( -0.164 3.811 0.095) 3.815 5.909 ( 0.185 -4.092 0.014) 4.096 5.910 ( 0.109 -4.201 -0.033) 4.203 8.031 ( 0.657 3.544 -0.267) 3.614 8.044 ( -0.331 4.647 -0.615) 4.699 8.136 ( 2.322 0.997 -1.224) 2.808 8.173 ( 1.917 -1.434 -1.248) 2.700 8.182 ( -1.940 1.047 -1.070) 2.451 8.199 ( 0.285 -0.454 0.041) 0.538 8.225 ( -1.160 0.022 -1.254) 1.708 8.229 ( -1.903 -0.509 -2.772) 3.401 8.498 ( 0.467 1.142 1.216) 1.732 8.514 ( -1.061 1.065 1.964) 2.474 8.631 ( 0.440 -3.581 2.151) 4.201 8.642 ( -0.599 -4.139 2.414) 4.828 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 -0.241 4.746) 4.752 0.611 ( 0.000 0.241 4.746) 4.752 0.660 ( 0.000 -0.030 5.511) 5.511 0.660 ( 0.000 0.030 5.511) 5.511 0.808 ( 0.000 -2.708 0.608) 2.776 0.808 ( 0.000 2.708 0.608) 2.776 1.007 ( 0.000 -1.619 -2.899) 3.321 1.007 ( 0.000 1.619 -2.899) 3.321 1.092 ( 0.000 -5.503 2.844) 6.194 1.092 ( 0.000 5.503 2.844) 6.194 1.124 ( 0.000 -3.008 -1.028) 3.179 1.124 ( 0.000 3.008 -1.028) 3.179 1.147 ( 0.000 -3.134 -3.206) 4.483 1.147 ( 0.000 3.134 -3.206) 4.483 1.264 ( 0.000 -0.509 2.274) 2.330 1.264 ( 0.000 0.509 2.274) 2.330 1.320 ( 0.000 -8.985 2.577) 9.347 1.320 ( 0.000 8.985 2.577) 9.347 1.337 ( 0.000 -2.595 2.842) 3.848 1.337 ( 0.000 2.595 2.842) 3.848 1.469 ( 0.000 -3.302 4.782) 5.811 1.469 ( 0.000 3.302 4.782) 5.811 1.697 ( 0.000 -3.693 -1.525) 3.996 1.697 ( 0.000 3.693 -1.525) 3.996 1.751 ( 0.000 -3.666 -2.932) 4.694 1.751 ( 0.000 3.666 -2.932) 4.694 1.872 ( 0.000 -1.580 0.885) 1.811 1.872 ( 0.000 1.580 0.885) 1.811 1.916 ( 0.000 -2.790 0.687) 2.873 1.916 ( 0.000 2.790 0.687) 2.873 1.953 ( 0.000 -3.166 -2.132) 3.817 1.953 ( 0.000 3.166 -2.132) 3.817 1.973 ( 0.000 -3.258 0.495) 3.295 1.973 ( 0.000 3.258 0.495) 3.295 2.014 ( 0.000 -0.723 -4.896) 4.949 2.014 ( 0.000 0.723 -4.896) 4.949 2.063 ( 0.000 -0.979 -0.488) 1.094 2.063 ( 0.000 0.979 -0.488) 1.094 2.101 ( 0.000 -2.776 -2.024) 3.435 2.101 ( 0.000 2.776 -2.024) 3.435 2.142 ( 0.000 -1.923 -0.322) 1.950 2.142 ( 0.000 1.923 -0.322) 1.950 2.278 ( 0.000 -0.980 2.677) 2.851 2.278 ( 0.000 0.980 2.677) 2.851 2.400 ( 0.000 -0.441 -3.253) 3.282 2.400 ( 0.000 0.441 -3.253) 3.282 2.448 ( 0.000 -1.034 -2.269) 2.494 2.448 ( 0.000 1.034 -2.269) 2.494 2.489 ( 0.000 -0.657 1.183) 1.353 2.489 ( 0.000 0.657 1.183) 1.353 2.514 ( 0.000 -2.364 0.202) 2.373 2.514 ( 0.000 2.364 0.202) 2.373 2.642 ( 0.000 -2.763 2.467) 3.705 2.642 ( 0.000 2.763 2.467) 3.705 2.690 ( 0.000 -3.178 -0.150) 3.182 2.690 ( 0.000 3.178 -0.150) 3.182 2.780 ( 0.000 -1.427 0.815) 1.643 2.780 ( 0.000 1.427 0.815) 1.643 2.847 ( 0.000 -0.946 -0.296) 0.992 2.847 ( 0.000 0.946 -0.296) 0.992 3.088 ( 0.000 -1.525 -0.706) 1.680 3.088 ( 0.000 1.525 -0.706) 1.680 3.272 ( 0.000 -1.765 0.521) 1.841 3.272 ( 0.000 1.765 0.521) 1.841 3.417 ( 0.000 -0.886 0.254) 0.921 3.417 ( 0.000 0.886 0.254) 0.921 3.553 ( 0.000 -0.202 0.582) 0.616 3.553 ( 0.000 0.202 0.582) 0.616 3.695 ( 0.000 -0.232 -1.491) 1.509 3.695 ( 0.000 0.232 -1.491) 1.509 3.745 ( 0.000 -0.219 -0.080) 0.233 3.745 ( 0.000 0.219 -0.080) 0.233 3.767 ( 0.000 -0.227 1.311) 1.330 3.767 ( 0.000 0.227 1.311) 1.330 3.895 ( 0.000 -3.196 -0.577) 3.248 3.895 ( 0.000 3.196 -0.577) 3.248 3.963 ( 0.000 -5.121 -0.394) 5.136 3.963 ( 0.000 5.121 -0.394) 5.136 3.998 ( 0.000 -6.627 -0.340) 6.636 3.998 ( 0.000 6.627 -0.340) 6.636 5.786 ( 0.000 -4.874 -0.254) 4.881 5.786 ( 0.000 4.874 -0.254) 4.881 5.786 ( 0.000 -4.985 -0.107) 4.986 5.786 ( 0.000 4.985 -0.107) 4.987 8.048 ( 0.000 -0.476 -1.627) 1.695 8.048 ( 0.000 0.476 -1.627) 1.695 8.106 ( 0.000 -1.638 0.488) 1.709 8.106 ( 0.000 1.638 0.488) 1.709 8.250 ( 0.000 -0.581 0.054) 0.584 8.250 ( 0.000 0.581 0.054) 0.584 8.272 ( 0.000 -3.712 -2.872) 4.693 8.272 ( 0.000 3.712 -2.872) 4.693 8.524 ( 0.000 -0.986 0.038) 0.987 8.524 ( 0.000 0.986 0.038) 0.987 8.595 ( 0.000 -0.340 4.441) 4.454 8.595 ( 0.000 0.340 4.441) 4.454 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 3.390 -5.582 1.262) 6.652 0.652 ( 3.390 5.582 1.262) 6.652 0.691 ( 3.618 -6.263 7.000) 10.065 0.691 ( 3.618 6.263 7.000) 10.065 0.845 ( 3.147 -2.287 1.647) 4.225 0.845 ( 3.147 2.287 1.647) 4.225 1.012 ( -0.975 -1.830 -1.123) 2.358 1.012 ( -0.975 1.830 -1.123) 2.358 1.089 ( -0.981 -4.863 1.854) 5.296 1.089 ( -0.981 4.863 1.854) 5.296 1.110 ( 0.156 -3.144 -2.299) 3.898 1.110 ( 0.156 3.144 -2.299) 3.898 1.180 ( -0.099 -3.429 -0.746) 3.511 1.180 ( -0.099 3.429 -0.746) 3.511 1.225 ( 0.058 -3.418 0.822) 3.516 1.225 ( 0.058 3.418 0.822) 3.516 1.339 ( 1.752 -3.008 3.284) 4.786 1.339 ( 1.752 3.008 3.284) 4.786 1.372 ( 2.846 -2.014 3.012) 4.608 1.372 ( 2.846 2.014 3.012) 4.608 1.534 ( 4.982 -1.698 2.937) 6.027 1.534 ( 4.982 1.698 2.937) 6.027 1.653 ( -3.371 -1.355 -1.338) 3.872 1.653 ( -3.371 1.355 -1.338) 3.872 1.718 ( -2.520 -1.797 -0.309) 3.110 1.718 ( -2.520 1.797 -0.309) 3.110 1.859 ( -1.256 -2.796 -1.444) 3.388 1.859 ( -1.256 2.796 -1.444) 3.388 1.883 ( -3.347 -1.990 -1.991) 4.373 1.883 ( -3.347 1.990 -1.991) 4.373 1.951 ( 0.342 -1.050 -2.242) 2.499 1.951 ( 0.342 1.050 -2.242) 2.499 1.976 ( 1.891 -1.868 1.386) 2.998 1.976 ( 1.891 1.868 1.386) 2.998 2.038 ( 0.469 -0.939 -2.266) 2.497 2.038 ( 0.469 0.939 -2.266) 2.497 2.074 ( 0.526 -2.531 0.004) 2.585 2.074 ( 0.526 2.531 0.004) 2.585 2.115 ( -1.593 -0.573 -1.410) 2.203 2.115 ( -1.593 0.573 -1.410) 2.203 2.170 ( 4.285 -2.740 0.011) 5.086 2.170 ( 4.285 2.740 0.011) 5.086 2.249 ( -1.975 -2.020 1.187) 3.064 2.249 ( -1.975 2.020 1.187) 3.064 2.395 ( -1.365 -1.108 -2.144) 2.772 2.395 ( -1.365 1.108 -2.144) 2.772 2.421 ( 0.062 -2.938 -0.699) 3.021 2.421 ( 0.062 2.938 -0.699) 3.021 2.506 ( 0.337 -2.045 0.214) 2.084 2.506 ( 0.337 2.045 0.214) 2.084 2.519 ( 0.007 -0.764 -1.222) 1.442 2.519 ( 0.007 0.764 -1.222) 1.442 2.612 ( -1.291 -1.915 1.238) 2.620 2.612 ( -1.291 1.915 1.238) 2.620 2.671 ( -1.734 -1.606 0.207) 2.372 2.671 ( -1.734 1.606 0.207) 2.372 2.792 ( 0.909 -0.831 1.240) 1.747 2.792 ( 0.909 0.831 1.240) 1.747 2.858 ( 0.026 -2.230 -0.076) 2.231 2.858 ( 0.026 2.230 -0.076) 2.231 3.129 ( 3.428 -1.593 -0.472) 3.810 3.129 ( 3.428 1.593 -0.472) 3.810 3.279 ( 0.695 -2.832 0.533) 2.964 3.279 ( 0.695 2.832 0.533) 2.964 3.401 ( -1.074 -0.499 0.300) 1.222 3.401 ( -1.074 0.499 0.300) 1.222 3.528 ( -2.192 -0.371 0.640) 2.313 3.528 ( -2.192 0.371 0.640) 2.313 3.704 ( 0.774 -0.498 -1.073) 1.414 3.704 ( 0.774 0.498 -1.073) 1.414 3.739 ( -0.401 -0.388 -0.233) 0.604 3.739 ( -0.401 0.388 -0.233) 0.604 3.766 ( 0.025 -0.320 1.220) 1.262 3.766 ( 0.025 0.320 1.220) 1.262 3.874 ( -1.997 -2.896 -0.525) 3.556 3.874 ( -1.997 2.896 -0.525) 3.556 3.966 ( 0.311 -6.619 -0.100) 6.627 3.966 ( 0.311 6.619 -0.100) 6.627 3.998 ( -0.117 -7.033 -0.409) 7.046 3.998 ( -0.117 7.033 -0.409) 7.046 5.788 ( 0.230 -4.166 -0.087) 4.174 5.788 ( 0.230 4.166 -0.087) 4.174 5.789 ( 0.272 -4.295 -0.036) 4.304 5.789 ( 0.272 4.295 -0.036) 4.304 8.072 ( 1.913 -1.303 -1.641) 2.837 8.072 ( 1.913 1.303 -1.641) 2.837 8.117 ( 1.045 -1.262 -0.133) 1.644 8.117 ( 1.045 1.262 -0.133) 1.644 8.236 ( -1.592 -0.925 -0.812) 2.013 8.236 ( -1.592 0.925 -0.812) 2.013 8.248 ( -1.718 -1.706 -1.715) 2.967 8.248 ( -1.718 1.706 -1.715) 2.967 8.528 ( 0.463 -1.776 0.553) 1.917 8.528 ( 0.463 1.776 0.553) 1.917 8.583 ( -1.018 -1.193 3.860) 4.166 8.583 ( -1.018 1.193 3.860) 4.166 ======================= Grid point 39 (18/27) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 5.242 -5.292 -0.248) 7.453 0.744 ( 5.242 5.292 -0.248) 7.453 0.795 ( 3.813 -5.997 4.689) 8.514 0.795 ( 3.813 5.997 4.689) 8.514 0.891 ( 0.596 -2.867 2.448) 3.817 0.891 ( 0.596 2.867 2.448) 3.817 0.962 ( -3.245 -2.872 1.397) 4.553 0.962 ( -3.245 2.872 1.397) 4.553 1.042 ( -1.314 -3.677 3.620) 5.325 1.042 ( -1.314 3.677 3.620) 5.325 1.078 ( -2.871 -3.735 2.011) 5.122 1.078 ( -2.871 3.735 2.011) 5.122 1.208 ( 3.131 -2.696 -2.745) 4.960 1.208 ( 3.131 2.696 -2.745) 4.960 1.251 ( -0.104 -2.105 -1.883) 2.826 1.251 ( -0.104 2.105 -1.883) 2.826 1.396 ( 3.176 -2.879 0.958) 4.393 1.396 ( 3.176 2.879 0.958) 4.393 1.425 ( 1.155 -1.604 1.432) 2.441 1.425 ( 1.155 1.604 1.432) 2.441 1.582 ( -0.741 -1.553 2.199) 2.793 1.582 ( -0.741 1.553 2.199) 2.793 1.608 ( -1.964 -1.105 0.950) 2.446 1.608 ( -1.964 1.105 0.950) 2.446 1.716 ( 4.523 -4.097 0.252) 6.108 1.716 ( 4.523 4.097 0.252) 6.108 1.809 ( -3.568 -2.973 -1.369) 4.842 1.809 ( -3.568 2.973 -1.369) 4.842 1.853 ( 1.261 -3.288 -1.438) 3.804 1.853 ( 1.261 3.288 -1.438) 3.804 1.925 ( -4.034 -2.968 -1.661) 5.276 1.925 ( -4.034 2.968 -1.661) 5.276 2.003 ( 0.811 -1.720 -0.834) 2.076 2.003 ( 0.811 1.720 -0.834) 2.076 2.025 ( -0.696 -1.451 -0.790) 1.792 2.025 ( -0.696 1.451 -0.790) 1.792 2.084 ( 0.524 -2.635 1.360) 3.011 2.084 ( 0.524 2.635 1.360) 3.011 2.099 ( -0.088 -2.171 0.901) 2.352 2.099 ( -0.088 2.171 0.901) 2.352 2.220 ( 0.322 -2.297 -0.740) 2.434 2.220 ( 0.322 2.297 -0.740) 2.434 2.229 ( -0.125 -2.737 -0.405) 2.770 2.229 ( -0.125 2.737 -0.405) 2.770 2.389 ( 1.487 -1.936 -1.618) 2.929 2.389 ( 1.487 1.936 -1.618) 2.929 2.425 ( -0.796 -1.277 -0.779) 1.695 2.425 ( -0.796 1.277 -0.779) 1.695 2.510 ( 0.424 -1.411 -0.473) 1.547 2.510 ( 0.424 1.411 -0.473) 1.547 2.520 ( 0.467 -1.721 0.228) 1.798 2.520 ( 0.467 1.721 0.228) 1.798 2.601 ( 0.172 -3.596 -0.995) 3.735 2.601 ( 0.172 3.596 -0.995) 3.735 2.630 ( -2.088 -2.545 -0.129) 3.294 2.630 ( -2.088 2.545 -0.129) 3.294 2.811 ( 0.988 -0.370 1.183) 1.586 2.811 ( 0.988 0.370 1.183) 1.586 2.838 ( -1.492 -1.687 0.786) 2.385 2.838 ( -1.492 1.687 0.786) 2.385 3.207 ( 3.680 -1.827 0.074) 4.109 3.207 ( 3.680 1.827 0.074) 4.109 3.272 ( -2.052 -3.267 0.344) 3.873 3.272 ( -2.052 3.267 0.344) 3.873 3.409 ( 2.242 -0.949 0.394) 2.467 3.409 ( 2.242 0.949 0.394) 2.467 3.470 ( -3.108 -0.602 0.530) 3.209 3.470 ( -3.108 0.602 0.530) 3.209 3.721 ( 0.663 -1.151 -0.446) 1.401 3.721 ( 0.663 1.151 -0.446) 1.401 3.731 ( -0.406 -1.203 -0.229) 1.290 3.731 ( -0.406 1.203 -0.229) 1.290 3.778 ( 1.299 -1.373 0.791) 2.049 3.778 ( 1.299 1.373 0.791) 2.049 3.821 ( -2.636 -2.386 0.050) 3.556 3.821 ( -2.636 2.386 0.050) 3.556 3.977 ( 0.690 -6.784 -0.203) 6.822 3.977 ( 0.690 6.784 -0.203) 6.822 3.991 ( -0.547 -6.763 -0.408) 6.797 3.991 ( -0.547 6.763 -0.408) 6.797 5.794 ( 0.201 -3.543 0.110) 3.550 5.794 ( 0.201 3.543 0.110) 3.550 5.794 ( 0.141 -3.659 0.127) 3.664 5.794 ( 0.141 3.659 0.127) 3.664 8.113 ( 1.903 -2.869 -1.171) 3.636 8.113 ( 1.903 2.869 -1.171) 3.636 8.140 ( 0.279 -1.719 -1.344) 2.199 8.140 ( 0.279 1.719 -1.344) 2.199 8.196 ( -0.911 -0.972 -1.106) 1.731 8.196 ( -0.911 0.972 -1.106) 1.731 8.215 ( -1.645 -1.040 -1.144) 2.258 8.215 ( -1.645 1.040 -1.144) 2.258 8.542 ( 0.809 -2.432 1.560) 3.000 8.542 ( 0.809 2.432 1.560) 3.000 8.561 ( -0.971 -2.180 2.655) 3.570 8.561 ( -0.971 2.180 2.655) 3.570 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 0.000 10.035) 10.035 0.516 ( 0.000 0.000 11.995) 11.995 0.617 ( 0.000 0.000 -6.996) 6.996 0.735 ( 0.000 0.000 -10.186) 10.186 0.884 ( 0.000 0.000 17.102) 17.102 0.969 ( 0.000 0.000 4.378) 4.378 1.013 ( 0.000 0.000 0.175) 0.175 1.024 ( 0.000 0.000 -1.189) 1.189 1.033 ( 0.000 0.000 -1.641) 1.641 1.036 ( 0.000 0.000 -1.874) 1.874 1.052 ( 0.000 0.000 1.267) 1.267 1.171 ( 0.000 0.000 3.619) 3.619 1.214 ( 0.000 0.000 3.114) 3.114 1.216 ( 0.000 0.000 -10.461) 10.461 1.238 ( 0.000 0.000 -1.977) 1.977 1.288 ( 0.000 0.000 -3.335) 3.335 1.313 ( 0.000 0.000 5.307) 5.307 1.334 ( 0.000 0.000 2.036) 2.036 1.399 ( 0.000 0.000 0.264) 0.264 1.405 ( 0.000 0.000 0.778) 0.778 1.493 ( 0.000 0.000 3.659) 3.659 1.523 ( 0.000 0.000 -0.291) 0.291 1.529 ( 0.000 0.000 0.169) 0.169 1.536 ( 0.000 0.000 -1.230) 1.230 1.695 ( 0.000 0.000 2.124) 2.124 1.751 ( 0.000 0.000 -2.749) 2.749 1.822 ( 0.000 0.000 0.236) 0.236 1.868 ( 0.000 0.000 -4.053) 4.053 1.876 ( 0.000 0.000 -0.002) 0.002 1.889 ( 0.000 0.000 -0.115) 0.115 1.898 ( 0.000 0.000 -0.592) 0.592 1.900 ( 0.000 0.000 -1.771) 1.771 1.912 ( 0.000 0.000 -0.165) 0.165 1.950 ( 0.000 0.000 -4.302) 4.302 2.061 ( 0.000 0.000 6.375) 6.375 2.159 ( 0.000 0.000 -3.314) 3.314 2.199 ( 0.000 0.000 3.300) 3.300 2.216 ( 0.000 0.000 1.220) 1.220 2.227 ( 0.000 0.000 0.436) 0.436 2.230 ( 0.000 0.000 0.131) 0.131 2.263 ( 0.000 0.000 -2.560) 2.560 2.274 ( 0.000 0.000 -3.281) 3.281 2.313 ( 0.000 0.000 1.704) 1.704 2.320 ( 0.000 0.000 1.918) 1.918 2.328 ( 0.000 0.000 0.258) 0.258 2.373 ( 0.000 0.000 2.128) 2.128 2.379 ( 0.000 0.000 -4.224) 4.224 2.401 ( 0.000 0.000 3.149) 3.149 2.434 ( 0.000 0.000 -2.532) 2.532 2.488 ( 0.000 0.000 -5.377) 5.377 2.493 ( 0.000 0.000 1.153) 1.153 2.529 ( 0.000 0.000 -0.118) 0.118 2.588 ( 0.000 0.000 3.222) 3.222 2.667 ( 0.000 0.000 1.315) 1.315 2.693 ( 0.000 0.000 -5.590) 5.590 2.696 ( 0.000 0.000 -1.325) 1.325 2.809 ( 0.000 0.000 0.273) 0.273 2.817 ( 0.000 0.000 -0.480) 0.480 2.839 ( 0.000 0.000 0.646) 0.646 2.850 ( 0.000 0.000 -0.857) 0.857 3.063 ( 0.000 0.000 4.107) 4.107 3.130 ( 0.000 0.000 -2.748) 2.748 3.205 ( 0.000 0.000 0.203) 0.203 3.212 ( 0.000 0.000 -0.396) 0.396 3.431 ( 0.000 0.000 0.596) 0.596 3.448 ( 0.000 0.000 -1.107) 1.107 3.462 ( 0.000 0.000 1.199) 1.199 3.484 ( 0.000 0.000 -1.150) 1.150 3.702 ( 0.000 0.000 1.303) 1.303 3.703 ( 0.000 0.000 0.681) 0.681 3.706 ( 0.000 0.000 0.213) 0.213 3.727 ( 0.000 0.000 -1.187) 1.187 3.762 ( 0.000 0.000 0.684) 0.684 3.774 ( 0.000 0.000 -0.364) 0.364 3.803 ( 0.000 0.000 0.256) 0.256 3.804 ( 0.000 0.000 0.116) 0.116 3.867 ( 0.000 0.000 0.228) 0.228 3.868 ( 0.000 0.000 0.226) 0.226 4.162 ( 0.000 0.000 0.865) 0.865 4.181 ( 0.000 0.000 -1.033) 1.033 5.638 ( 0.000 0.000 0.229) 0.229 5.642 ( 0.000 0.000 -0.184) 0.184 5.945 ( 0.000 0.000 -0.014) 0.014 5.947 ( 0.000 0.000 -0.194) 0.194 7.969 ( 0.000 0.000 0.582) 0.582 7.981 ( 0.000 0.000 -0.588) 0.588 8.069 ( 0.000 0.000 0.722) 0.722 8.098 ( 0.000 0.000 -2.106) 2.106 8.208 ( 0.000 0.000 0.457) 0.457 8.217 ( 0.000 0.000 -0.418) 0.418 8.223 ( 0.000 0.000 0.456) 0.456 8.225 ( 0.000 0.000 0.285) 0.285 8.498 ( 0.000 0.000 1.380) 1.380 8.528 ( 0.000 0.000 -1.561) 1.561 8.747 ( 0.000 0.000 3.231) 3.231 8.802 ( 0.000 0.000 -2.239) 2.239 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 7.240 0.000 9.321) 11.802 0.612 ( 11.310 0.000 8.135) 13.932 0.751 ( 10.241 0.000 -5.262) 11.514 0.778 ( 3.564 0.000 -8.234) 8.972 0.929 ( 4.335 0.000 9.483) 10.427 0.948 ( -1.787 0.000 1.814) 2.547 0.958 ( -3.174 0.000 0.385) 3.198 0.985 ( -2.818 0.000 -0.059) 2.818 1.034 ( -0.092 0.000 -0.168) 0.191 1.037 ( -0.639 0.000 -0.037) 0.641 1.100 ( 3.723 0.000 2.212) 4.331 1.152 ( -1.209 0.000 3.325) 3.538 1.230 ( -1.118 0.000 -3.921) 4.077 1.237 ( 1.874 0.000 -2.049) 2.776 1.259 ( 1.905 0.000 2.222) 2.927 1.291 ( 3.531 0.000 -0.984) 3.665 1.346 ( 1.257 0.000 0.173) 1.269 1.361 ( -2.890 0.000 2.691) 3.949 1.391 ( -1.313 0.000 -0.073) 1.315 1.398 ( 4.438 0.000 -0.783) 4.507 1.526 ( 0.704 0.000 -0.474) 0.849 1.528 ( 3.513 0.000 4.510) 5.717 1.536 ( 0.398 0.000 -1.317) 1.375 1.566 ( 3.214 0.000 0.929) 3.346 1.680 ( -1.210 0.000 2.167) 2.482 1.737 ( -1.088 0.000 -2.761) 2.967 1.833 ( 0.375 0.000 -0.099) 0.388 1.851 ( -0.802 0.000 -0.236) 0.836 1.870 ( 0.461 0.000 -3.527) 3.557 1.881 ( -1.841 0.000 -2.336) 2.974 1.899 ( 0.981 0.000 2.430) 2.620 1.918 ( 0.319 0.000 1.225) 1.266 1.946 ( 3.708 0.000 -2.112) 4.267 1.977 ( 1.514 0.000 -4.350) 4.606 2.039 ( -1.784 0.000 4.585) 4.920 2.115 ( -3.897 0.000 -2.757) 4.774 2.125 ( -6.542 0.000 1.139) 6.640 2.154 ( -4.037 0.000 0.056) 4.038 2.186 ( -3.269 0.000 0.325) 3.285 2.191 ( -3.821 0.000 2.597) 4.620 2.195 ( -2.093 0.000 -0.674) 2.199 2.250 ( -6.469 0.000 -0.457) 6.485 2.263 ( -2.537 0.000 -3.424) 4.261 2.268 ( -4.847 0.000 -1.171) 4.986 2.337 ( 2.271 0.000 1.923) 2.976 2.358 ( 2.205 0.000 0.019) 2.205 2.390 ( -1.208 0.000 1.018) 1.580 2.411 ( -1.301 0.000 -1.444) 1.944 2.452 ( 3.508 0.000 2.617) 4.377 2.520 ( 2.405 0.000 -4.209) 4.848 2.525 ( 1.921 0.000 0.744) 2.060 2.535 ( 0.514 0.000 -0.786) 0.940 2.627 ( 1.646 0.000 0.358) 1.685 2.645 ( -1.584 0.000 1.698) 2.322 2.651 ( -0.498 0.000 -2.133) 2.191 2.676 ( -1.670 0.000 -1.346) 2.146 2.805 ( -0.476 0.000 0.175) 0.507 2.811 ( -0.568 0.000 -0.463) 0.733 2.872 ( 1.784 0.000 2.089) 2.747 2.920 ( 2.766 0.000 -2.601) 3.797 3.108 ( 4.006 0.000 3.490) 5.313 3.167 ( 3.248 0.000 -2.463) 4.076 3.249 ( 3.238 0.000 0.329) 3.254 3.254 ( 3.123 0.000 -0.015) 3.123 3.405 ( -2.401 0.000 0.712) 2.504 3.424 ( -2.211 0.000 -1.178) 2.505 3.449 ( -0.646 0.000 1.047) 1.230 3.469 ( -1.057 0.000 -1.009) 1.461 3.686 ( -1.592 0.000 1.179) 1.981 3.703 ( -0.569 0.000 -0.389) 0.689 3.704 ( 0.145 0.000 1.147) 1.156 3.721 ( -1.962 0.000 1.109) 2.254 3.726 ( -0.153 0.000 -1.067) 1.077 3.742 ( -0.742 0.000 -0.877) 1.149 3.793 ( -0.529 0.000 0.715) 0.889 3.804 ( -0.236 0.000 -0.408) 0.471 3.890 ( 1.524 0.000 1.484) 2.127 3.919 ( 1.941 0.000 -1.354) 2.366 4.165 ( 0.201 0.000 0.652) 0.682 4.182 ( -0.127 0.000 -0.992) 1.000 5.637 ( -0.076 0.000 0.324) 0.332 5.642 ( -0.030 0.000 -0.204) 0.206 5.949 ( 0.378 0.000 -0.008) 0.379 5.951 ( 0.312 0.000 -0.272) 0.413 7.975 ( 0.432 0.000 0.370) 0.569 7.982 ( 0.103 0.000 -0.390) 0.403 8.082 ( 1.231 0.000 0.816) 1.477 8.116 ( 1.403 0.000 -2.535) 2.897 8.201 ( -1.661 0.000 0.470) 1.726 8.205 ( -0.254 0.000 0.457) 0.523 8.214 ( -0.852 0.000 -0.726) 1.119 8.214 ( -0.508 0.000 -0.552) 0.750 8.505 ( 0.407 0.000 1.609) 1.660 8.533 ( 0.166 0.000 -1.094) 1.107 8.729 ( -1.314 0.000 2.739) 3.038 8.765 ( -2.510 0.000 -0.682) 2.601 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 6.774 0.000 4.811) 8.309 0.795 ( 6.337 0.000 8.491) 10.595 0.837 ( 0.396 0.000 -1.362) 1.418 0.901 ( -3.250 0.000 5.718) 6.577 0.906 ( -1.193 0.000 0.396) 1.257 0.913 ( -1.024 0.000 -1.028) 1.451 0.948 ( 5.655 0.000 -6.865) 8.894 1.002 ( -1.249 0.000 -0.093) 1.253 1.019 ( 0.343 0.000 -5.725) 5.735 1.019 ( -1.630 0.000 -1.284) 2.075 1.150 ( 1.439 0.000 2.785) 3.134 1.197 ( -2.075 0.000 -1.025) 2.314 1.216 ( 7.770 0.000 6.850) 10.358 1.292 ( 4.466 0.000 1.502) 4.712 1.310 ( -0.740 0.000 1.222) 1.429 1.336 ( 2.892 0.000 1.941) 3.483 1.341 ( -1.857 0.000 4.767) 5.115 1.344 ( -2.899 0.000 -1.383) 3.212 1.391 ( 3.513 0.000 -2.582) 4.359 1.437 ( -1.398 0.000 -2.446) 2.818 1.558 ( 1.687 0.000 -0.694) 1.824 1.562 ( 1.351 0.000 -1.088) 1.735 1.583 ( 1.513 0.000 6.797) 6.963 1.616 ( -0.909 0.000 3.856) 3.962 1.699 ( 3.968 0.000 -1.500) 4.242 1.723 ( 0.486 0.000 -2.660) 2.704 1.825 ( -3.041 0.000 -0.070) 3.042 1.833 ( 0.570 0.000 2.388) 2.455 1.838 ( -2.614 0.000 0.453) 2.653 1.871 ( -2.006 0.000 2.471) 3.183 1.923 ( 2.339 0.000 -1.822) 2.965 1.942 ( 2.670 0.000 1.130) 2.899 1.984 ( 1.544 0.000 -2.825) 3.220 1.985 ( -2.170 0.000 -4.259) 4.780 2.029 ( 1.426 0.000 0.986) 1.734 2.055 ( -0.125 0.000 -1.519) 1.524 2.068 ( 0.886 0.000 -0.188) 0.905 2.105 ( -0.904 0.000 -2.466) 2.626 2.109 ( -2.725 0.000 2.643) 3.797 2.124 ( -1.614 0.000 0.854) 1.826 2.130 ( -4.818 0.000 0.322) 4.829 2.148 ( -2.402 0.000 -1.316) 2.739 2.162 ( -3.160 0.000 -2.681) 4.144 2.192 ( -4.614 0.000 -4.091) 6.166 2.357 ( -1.429 0.000 0.476) 1.507 2.363 ( -2.113 0.000 -0.365) 2.144 2.393 ( 2.278 0.000 1.148) 2.551 2.401 ( 1.417 0.000 0.377) 1.466 2.507 ( 1.566 0.000 1.757) 2.354 2.541 ( -1.270 0.000 -1.545) 2.000 2.542 ( 0.218 0.000 -1.310) 1.328 2.544 ( 0.183 0.000 -1.152) 1.167 2.631 ( 0.807 0.000 0.854) 1.175 2.649 ( -0.710 0.000 -0.758) 1.038 2.656 ( 1.047 0.000 0.253) 1.077 2.662 ( 0.421 0.000 -0.411) 0.589 2.792 ( -0.495 0.000 -0.097) 0.504 2.795 ( -0.752 0.000 -0.426) 0.864 2.909 ( 1.689 0.000 2.390) 2.926 2.935 ( -0.595 0.000 -0.000) 0.595 3.209 ( 5.023 0.000 2.190) 5.480 3.246 ( 3.300 0.000 -1.341) 3.562 3.297 ( 1.010 0.000 0.432) 1.099 3.299 ( 0.871 0.000 0.263) 0.910 3.339 ( -3.226 0.000 0.703) 3.302 3.361 ( -3.577 0.000 -1.358) 3.826 3.447 ( 0.245 0.000 0.362) 0.437 3.454 ( -0.416 0.000 -0.300) 0.513 3.656 ( -0.670 0.000 0.371) 0.766 3.667 ( -1.544 0.000 -0.585) 1.651 3.708 ( 0.308 0.000 0.646) 0.715 3.718 ( -0.563 0.000 -0.301) 0.639 3.732 ( 1.294 0.000 0.670) 1.457 3.744 ( 0.242 0.000 -0.434) 0.496 3.789 ( 0.188 0.000 0.296) 0.351 3.797 ( -0.431 0.000 -0.424) 0.605 3.914 ( 0.928 0.000 1.207) 1.522 3.931 ( -0.444 0.000 -0.372) 0.580 4.168 ( 0.131 0.000 0.020) 0.133 4.174 ( -0.458 0.000 -0.577) 0.737 5.636 ( 0.045 0.000 0.261) 0.265 5.639 ( -0.214 0.000 -0.059) 0.222 5.957 ( 0.262 0.000 -0.005) 0.262 5.957 ( 0.210 0.000 -0.081) 0.225 7.983 ( 0.285 0.000 0.066) 0.293 7.985 ( 0.086 0.000 -0.102) 0.133 8.117 ( 1.904 0.000 0.408) 1.947 8.144 ( 0.690 0.000 -2.266) 2.369 8.166 ( -1.072 0.000 0.153) 1.083 8.186 ( -1.530 0.000 -1.820) 2.378 8.202 ( 0.016 0.000 0.221) 0.222 8.206 ( -0.383 0.000 -0.249) 0.457 8.512 ( 0.409 0.000 1.343) 1.404 8.525 ( -0.762 0.000 0.195) 0.786 8.713 ( -0.022 0.000 1.485) 1.485 8.725 ( -1.181 0.000 0.389) 1.243 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 5.626 6.314) 8.457 0.607 ( 0.000 4.000 -1.294) 4.204 0.680 ( 0.000 6.644 6.555) 9.333 0.810 ( 0.000 3.472 -4.707) 5.849 0.898 ( 0.000 -2.698 1.334) 3.010 0.927 ( 0.000 0.697 -1.005) 1.223 0.956 ( 0.000 -1.807 4.577) 4.920 0.990 ( 0.000 -1.952 -0.919) 2.157 0.999 ( 0.000 -4.953 2.026) 5.351 1.026 ( 0.000 3.331 1.705) 3.742 1.114 ( 0.000 0.989 4.594) 4.699 1.175 ( 0.000 -0.687 1.330) 1.497 1.177 ( 0.000 -5.668 -0.351) 5.679 1.232 ( 0.000 -1.670 -0.059) 1.671 1.241 ( 0.000 2.385 -0.680) 2.480 1.284 ( 0.000 2.658 -1.877) 3.254 1.305 ( 0.000 -0.615 1.180) 1.331 1.320 ( 0.000 1.991 -4.477) 4.899 1.390 ( 0.000 -0.151 4.983) 4.985 1.459 ( 0.000 2.342 -1.956) 3.052 1.470 ( 0.000 1.742 2.482) 3.032 1.494 ( 0.000 2.158 0.400) 2.195 1.610 ( 0.000 4.663 2.609) 5.343 1.666 ( 0.000 5.130 -2.087) 5.538 1.737 ( 0.000 1.722 4.061) 4.410 1.765 ( 0.000 -2.192 0.380) 2.225 1.826 ( 0.000 -2.752 -4.089) 4.929 1.831 ( 0.000 3.371 -2.290) 4.075 1.872 ( 0.000 -0.411 -2.000) 2.042 1.884 ( 0.000 -0.605 -1.438) 1.560 1.900 ( 0.000 -2.582 -0.240) 2.593 1.903 ( 0.000 -0.388 0.067) 0.393 1.918 ( 0.000 1.935 -0.282) 1.955 1.940 ( 0.000 2.656 -1.957) 3.298 2.082 ( 0.000 0.055 0.494) 0.497 2.092 ( 0.000 -4.374 -0.887) 4.463 2.109 ( 0.000 -6.109 0.443) 6.125 2.121 ( 0.000 -7.446 0.425) 7.458 2.145 ( 0.000 -4.206 2.048) 4.678 2.178 ( 0.000 -5.066 -1.177) 5.201 2.182 ( 0.000 -7.061 0.632) 7.089 2.214 ( 0.000 -5.976 -2.406) 6.443 2.312 ( 0.000 -0.236 1.583) 1.600 2.316 ( 0.000 -0.186 -0.505) 0.538 2.330 ( 0.000 1.344 -1.511) 2.023 2.338 ( 0.000 0.619 -0.255) 0.669 2.359 ( 0.000 2.002 -0.175) 2.010 2.383 ( 0.000 0.297 -3.155) 3.169 2.503 ( 0.000 2.470 2.021) 3.191 2.512 ( 0.000 0.937 2.301) 2.485 2.542 ( 0.000 0.129 -1.674) 1.679 2.552 ( 0.000 -1.889 1.367) 2.332 2.569 ( 0.000 3.081 0.146) 3.085 2.633 ( 0.000 0.280 -2.892) 2.905 2.708 ( 0.000 0.405 2.627) 2.658 2.748 ( 0.000 1.188 -1.242) 1.719 2.792 ( 0.000 -1.529 -0.255) 1.550 2.800 ( 0.000 -0.281 -0.730) 0.783 2.833 ( 0.000 0.052 0.750) 0.752 2.848 ( 0.000 -0.121 -0.634) 0.646 3.086 ( 0.000 -0.728 0.904) 1.161 3.113 ( 0.000 -1.721 -1.518) 2.295 3.225 ( 0.000 2.909 1.659) 3.349 3.252 ( 0.000 2.445 -0.911) 2.609 3.418 ( 0.000 -0.005 0.239) 0.239 3.426 ( 0.000 -0.479 -0.682) 0.834 3.527 ( 0.000 3.300 0.390) 3.323 3.533 ( 0.000 2.487 -0.240) 2.499 3.681 ( 0.000 -0.836 0.151) 0.849 3.683 ( 0.000 -1.415 -0.112) 1.420 3.725 ( 0.000 1.163 -0.045) 1.164 3.727 ( 0.000 1.210 -0.279) 1.242 3.780 ( 0.000 0.799 0.628) 1.016 3.782 ( 0.000 1.250 0.807) 1.488 3.835 ( 0.000 2.542 1.040) 2.746 3.862 ( 0.000 3.344 -1.105) 3.521 3.877 ( 0.000 1.213 0.097) 1.217 3.884 ( 0.000 0.896 -1.075) 1.400 4.105 ( 0.000 -4.824 0.876) 4.903 4.124 ( 0.000 -4.887 -1.000) 4.988 5.678 ( 0.000 3.555 0.054) 3.555 5.679 ( 0.000 3.389 -0.084) 3.390 5.896 ( 0.000 -4.114 -0.085) 4.115 5.896 ( 0.000 -4.221 -0.120) 4.222 8.004 ( 0.000 2.172 -0.200) 2.181 8.005 ( 0.000 1.495 -0.313) 1.527 8.073 ( 0.000 1.111 0.620) 1.272 8.097 ( 0.000 0.431 -1.762) 1.814 8.212 ( 0.000 0.446 0.447) 0.631 8.223 ( 0.000 1.091 -0.647) 1.269 8.251 ( 0.000 0.825 0.035) 0.826 8.252 ( 0.000 1.059 -0.362) 1.119 8.507 ( 0.000 0.788 0.891) 1.190 8.526 ( 0.000 -0.071 -0.956) 0.959 8.706 ( 0.000 -3.068 2.530) 3.977 8.733 ( 0.000 -4.794 0.126) 4.795 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 6.094 1.926 5.957) 8.737 0.687 ( 6.053 -0.544 -3.304) 6.917 0.741 ( 4.808 4.502 8.091) 10.434 0.842 ( 1.984 2.149 -1.080) 3.118 0.910 ( 2.779 -0.999 -0.247) 2.963 0.935 ( -0.305 0.256 -2.485) 2.517 0.959 ( -0.573 -1.542 -0.761) 1.812 0.981 ( -0.061 0.445 -1.155) 1.239 1.028 ( 4.639 1.173 5.005) 6.924 1.084 ( 1.200 0.251 0.403) 1.290 1.136 ( -1.662 -1.392 1.521) 2.648 1.152 ( 2.676 2.346 4.343) 5.615 1.167 ( 0.258 -3.498 -0.400) 3.530 1.200 ( -0.962 -3.350 2.092) 4.065 1.273 ( -1.232 -2.008 -1.014) 2.564 1.284 ( -0.028 -2.333 -0.904) 2.502 1.322 ( 2.514 1.676 1.175) 3.242 1.362 ( 2.795 4.075 -3.336) 5.962 1.389 ( -0.172 1.785 3.141) 3.617 1.418 ( -2.584 1.591 0.063) 3.035 1.480 ( 1.678 1.576 2.029) 3.068 1.542 ( 5.111 2.156 -2.043) 5.912 1.619 ( 0.746 3.658 3.049) 4.820 1.654 ( -1.164 2.728 -0.266) 2.978 1.718 ( -1.251 1.423 3.243) 3.756 1.771 ( -0.208 -0.112 1.109) 1.133 1.799 ( -0.846 0.044 -1.844) 2.029 1.840 ( -0.358 -0.224 -2.042) 2.085 1.861 ( -1.375 -1.378 -1.602) 2.521 1.886 ( -0.096 -0.708 -2.607) 2.703 1.902 ( -0.208 -1.461 -0.197) 1.488 1.916 ( -0.130 -1.023 -2.004) 2.253 1.956 ( 3.392 1.227 0.564) 3.651 1.981 ( 3.179 2.174 -1.385) 4.093 2.032 ( -2.631 -3.356 0.218) 4.270 2.035 ( -2.895 -3.704 0.642) 4.745 2.072 ( -2.825 -2.373 -0.614) 3.740 2.088 ( -0.804 -2.013 -2.152) 3.054 2.141 ( -1.121 -3.002 1.856) 3.703 2.166 ( -1.216 -3.445 -0.655) 3.712 2.196 ( -1.473 -1.763 0.863) 2.454 2.218 ( -2.535 -0.469 -0.666) 2.662 2.277 ( -2.375 -0.378 0.010) 2.405 2.290 ( -0.558 -2.070 0.305) 2.166 2.306 ( -1.423 1.656 -0.510) 2.243 2.353 ( 2.123 -1.175 -3.081) 3.922 2.387 ( 1.647 0.277 1.482) 2.233 2.410 ( 2.114 0.467 -1.009) 2.389 2.482 ( -0.900 1.804 0.826) 2.179 2.503 ( -1.235 0.095 0.012) 1.239 2.522 ( -0.225 -0.415 0.345) 0.585 2.556 ( -1.735 0.670 -1.655) 2.490 2.587 ( 1.351 -1.710 1.148) 2.463 2.621 ( -0.599 -0.454 -2.028) 2.163 2.677 ( -1.410 0.242 1.612) 2.155 2.701 ( -2.314 0.638 -0.617) 2.479 2.804 ( 0.244 0.121 0.168) 0.320 2.812 ( 0.144 0.564 -0.500) 0.767 2.853 ( 1.528 -1.103 2.355) 3.016 2.897 ( 1.892 -1.763 -1.783) 3.141 3.122 ( 3.316 -0.168 1.287) 3.561 3.152 ( 3.402 -1.497 -1.563) 4.032 3.248 ( 1.843 1.278 1.967) 2.983 3.279 ( 2.132 1.452 -1.008) 2.769 3.407 ( -0.861 -0.064 -0.040) 0.864 3.409 ( -1.462 -0.305 -0.327) 1.529 3.503 ( -2.002 3.141 0.654) 3.782 3.512 ( -1.902 2.354 -0.285) 3.040 3.687 ( 0.660 -0.204 0.334) 0.768 3.693 ( 0.341 -0.185 -0.134) 0.410 3.718 ( -0.539 1.142 0.139) 1.270 3.725 ( 0.336 0.947 -0.354) 1.066 3.763 ( -1.160 1.658 0.342) 2.052 3.767 ( -1.020 1.818 0.069) 2.085 3.822 ( -1.071 2.600 0.806) 2.925 3.839 ( -1.193 2.957 -0.693) 3.263 3.888 ( 0.912 0.609 0.828) 1.374 3.907 ( 0.789 -0.776 -1.058) 1.531 4.108 ( 0.178 -4.866 0.637) 4.911 4.124 ( -0.147 -4.938 -0.938) 5.029 5.680 ( 0.128 3.726 0.153) 3.732 5.682 ( 0.186 3.528 -0.077) 3.533 5.901 ( 0.444 -4.106 -0.083) 4.131 5.901 ( 0.406 -4.116 -0.096) 4.137 8.014 ( 0.715 2.225 -0.141) 2.341 8.018 ( 0.976 2.839 -0.548) 3.052 8.085 ( 1.152 0.646 0.367) 1.371 8.107 ( 0.966 -0.198 -1.709) 1.973 8.200 ( -0.938 0.111 0.143) 0.956 8.206 ( -1.415 0.863 -0.529) 1.739 8.234 ( -1.340 0.809 -0.260) 1.586 8.238 ( -1.316 0.525 -0.507) 1.505 8.515 ( 0.565 0.908 1.302) 1.684 8.536 ( 0.595 0.286 -0.729) 0.983 8.689 ( -1.300 -3.010 2.199) 3.948 8.707 ( -1.832 -4.207 0.623) 4.630 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 6.349 -1.131 3.537) 7.355 0.797 ( 3.031 -2.228 -2.277) 4.398 0.822 ( 1.127 -1.205 3.006) 3.429 0.879 ( 0.567 2.333 2.052) 3.158 0.897 ( 0.073 -0.017 2.566) 2.567 0.956 ( -0.652 0.869 1.522) 1.870 0.985 ( 0.582 3.361 -0.637) 3.470 1.007 ( 1.173 2.935 -0.929) 3.294 1.041 ( 0.720 0.877 2.803) 3.024 1.112 ( 0.678 1.459 -1.368) 2.111 1.136 ( 0.815 -0.622 0.833) 1.321 1.168 ( -1.104 -0.194 -2.268) 2.530 1.189 ( 1.320 -6.532 -0.449) 6.680 1.213 ( 0.324 -4.445 -1.652) 4.753 1.248 ( 0.251 -4.537 2.952) 5.419 1.269 ( -1.155 -4.418 0.654) 4.613 1.349 ( -0.408 2.425 3.476) 4.257 1.351 ( -0.805 2.489 1.119) 2.845 1.417 ( 2.680 1.621 -0.611) 3.191 1.438 ( 1.688 2.510 -1.857) 3.549 1.567 ( 4.638 0.852 3.951) 6.152 1.621 ( -0.274 1.469 -0.014) 1.495 1.640 ( 1.089 2.645 3.943) 4.871 1.678 ( 3.018 3.134 0.703) 4.407 1.683 ( 0.155 0.802 2.003) 2.163 1.740 ( -1.568 1.595 -1.789) 2.865 1.800 ( -0.500 -2.041 1.067) 2.356 1.812 ( -2.431 0.151 -0.748) 2.548 1.830 ( -0.790 -1.257 -0.690) 1.637 1.845 ( -2.710 -3.266 -0.439) 4.267 1.887 ( -0.080 -0.013 -1.812) 1.814 1.899 ( -1.234 -2.598 -2.973) 4.137 1.998 ( 1.010 -2.631 0.544) 2.870 2.017 ( -0.010 -1.148 -0.320) 1.192 2.026 ( 1.080 -1.237 -0.687) 1.780 2.046 ( 0.819 -0.848 -1.002) 1.547 2.059 ( 1.760 1.427 0.788) 2.400 2.084 ( 0.755 1.980 0.384) 2.153 2.113 ( -0.225 1.452 0.954) 1.752 2.132 ( -1.356 0.911 0.063) 1.635 2.151 ( -1.088 0.931 -1.012) 1.754 2.173 ( -1.306 0.501 -2.515) 2.877 2.205 ( -3.233 1.723 -0.526) 3.701 2.222 ( -3.706 2.422 -2.588) 5.128 2.336 ( 1.316 -0.236 1.486) 1.999 2.368 ( -1.724 1.055 -1.640) 2.603 2.422 ( 2.424 -0.943 1.057) 2.808 2.441 ( 1.380 -0.676 -0.769) 1.718 2.469 ( -0.773 0.561 0.472) 1.065 2.480 ( -1.999 0.088 -0.607) 2.091 2.528 ( 0.470 -1.181 -0.970) 1.598 2.535 ( 0.490 -0.905 -1.534) 1.847 2.602 ( 0.314 -2.810 0.598) 2.890 2.606 ( -0.431 -1.739 0.205) 1.803 2.664 ( -0.176 -1.068 0.205) 1.102 2.671 ( -0.876 -0.769 -0.340) 1.214 2.803 ( -0.028 1.066 0.151) 1.077 2.807 ( -0.342 1.278 -0.121) 1.328 2.880 ( 1.123 -1.974 1.960) 3.000 2.902 ( -0.804 -2.373 -0.035) 2.506 3.205 ( 3.922 -0.208 1.534) 4.217 3.235 ( 4.026 -1.358 -1.409) 4.476 3.263 ( -1.116 -0.286 1.992) 2.301 3.299 ( -1.326 -0.509 -1.615) 2.151 3.389 ( 0.469 2.013 0.691) 2.179 3.399 ( 0.156 2.040 -0.316) 2.070 3.458 ( -1.670 1.233 0.615) 2.165 3.466 ( -2.026 0.965 -0.168) 2.251 3.692 ( -0.105 1.830 0.279) 1.854 3.695 ( -0.291 2.226 -0.104) 2.247 3.715 ( 0.605 0.472 0.315) 0.830 3.730 ( -0.503 0.505 -0.956) 1.193 3.753 ( 0.495 1.774 0.515) 1.913 3.759 ( 0.086 1.673 -0.068) 1.676 3.804 ( -0.314 1.474 0.505) 1.589 3.815 ( -1.076 1.694 -0.606) 2.096 3.903 ( 0.561 -0.071 0.751) 0.940 3.912 ( -0.186 -0.872 -0.026) 0.892 4.111 ( 0.141 -4.882 0.004) 4.884 4.117 ( -0.431 -4.897 -0.581) 4.950 5.683 ( 0.135 4.004 0.183) 4.010 5.684 ( 0.009 3.891 0.016) 3.892 5.909 ( 0.295 -4.041 0.026) 4.052 5.910 ( 0.270 -4.012 -0.008) 4.021 8.027 ( 0.510 3.251 -0.050) 3.291 8.032 ( 0.198 3.655 -0.504) 3.695 8.118 ( 1.808 0.093 -0.212) 1.823 8.135 ( 1.214 -0.863 -1.803) 2.339 8.171 ( -1.313 0.662 -0.062) 1.471 8.183 ( -1.041 -0.118 -1.287) 1.660 8.203 ( -0.970 -0.277 0.133) 1.017 8.209 ( -1.116 -0.060 -0.509) 1.228 8.526 ( 0.532 1.360 1.312) 1.964 8.538 ( -0.435 1.205 0.306) 1.317 8.670 ( -0.238 -3.434 1.409) 3.719 8.677 ( -0.868 -3.730 0.796) 3.911 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 -2.923 0.101) 2.925 0.633 ( 0.000 2.923 0.101) 2.925 0.829 ( 0.000 -0.228 4.977) 4.983 0.829 ( 0.000 0.228 4.977) 4.983 0.848 ( 0.000 -6.114 5.778) 8.412 0.848 ( 0.000 6.114 5.778) 8.412 0.938 ( 0.000 -1.774 -3.452) 3.881 0.938 ( 0.000 1.774 -3.452) 3.881 1.041 ( 0.000 -3.886 -5.761) 6.949 1.041 ( 0.000 3.886 -5.761) 6.949 1.092 ( 0.000 -1.003 -0.652) 1.197 1.092 ( 0.000 1.003 -0.652) 1.197 1.198 ( 0.000 -2.161 4.311) 4.822 1.198 ( 0.000 2.161 4.311) 4.822 1.296 ( 0.000 -0.051 0.479) 0.482 1.296 ( 0.000 0.051 0.479) 0.482 1.356 ( 0.000 -4.898 1.333) 5.076 1.356 ( 0.000 4.898 1.333) 5.076 1.421 ( 0.000 -2.825 3.114) 4.204 1.421 ( 0.000 2.825 3.114) 4.204 1.529 ( 0.000 -0.765 0.364) 0.847 1.529 ( 0.000 0.765 0.364) 0.847 1.700 ( 0.000 -2.681 3.026) 4.043 1.700 ( 0.000 2.681 3.026) 4.043 1.726 ( 0.000 -0.341 1.024) 1.079 1.726 ( 0.000 0.341 1.024) 1.079 1.837 ( 0.000 -2.772 -6.774) 7.320 1.837 ( 0.000 2.772 -6.774) 7.320 1.865 ( 0.000 -0.042 -2.771) 2.771 1.865 ( 0.000 0.042 -2.771) 2.771 1.931 ( 0.000 -4.069 0.645) 4.120 1.931 ( 0.000 4.069 0.645) 4.120 1.949 ( 0.000 -4.298 -0.719) 4.357 1.949 ( 0.000 4.298 -0.719) 4.357 1.990 ( 0.000 -0.875 0.111) 0.882 1.990 ( 0.000 0.875 0.111) 0.882 2.055 ( 0.000 -1.625 -0.116) 1.629 2.055 ( 0.000 1.625 -0.116) 1.629 2.083 ( 0.000 -1.530 -0.148) 1.537 2.083 ( 0.000 1.530 -0.148) 1.537 2.135 ( 0.000 -1.273 -0.515) 1.373 2.135 ( 0.000 1.273 -0.515) 1.373 2.311 ( 0.000 -0.164 0.836) 0.852 2.311 ( 0.000 0.164 0.836) 0.852 2.348 ( 0.000 -0.163 -1.576) 1.584 2.348 ( 0.000 0.163 -1.576) 1.584 2.396 ( 0.000 -0.494 -1.874) 1.938 2.396 ( 0.000 0.494 -1.874) 1.938 2.512 ( 0.000 -0.078 0.728) 0.732 2.512 ( 0.000 0.078 0.728) 0.732 2.541 ( 0.000 -0.133 1.937) 1.942 2.541 ( 0.000 0.133 1.937) 1.942 2.627 ( 0.000 -1.652 -2.004) 2.597 2.627 ( 0.000 1.652 -2.004) 2.597 2.725 ( 0.000 -1.332 1.661) 2.129 2.725 ( 0.000 1.332 1.661) 2.129 2.797 ( 0.000 -0.448 0.723) 0.850 2.797 ( 0.000 0.448 0.723) 0.850 2.839 ( 0.000 -0.352 -0.424) 0.551 2.839 ( 0.000 0.352 -0.424) 0.551 3.073 ( 0.000 -0.900 -0.593) 1.078 3.073 ( 0.000 0.900 -0.593) 1.078 3.278 ( 0.000 -0.676 0.069) 0.679 3.278 ( 0.000 0.676 0.069) 0.679 3.423 ( 0.000 -0.177 0.225) 0.286 3.423 ( 0.000 0.177 0.225) 0.286 3.564 ( 0.000 -0.045 0.425) 0.427 3.564 ( 0.000 0.045 0.425) 0.427 3.672 ( 0.000 -0.069 -0.677) 0.680 3.672 ( 0.000 0.069 -0.677) 0.680 3.739 ( 0.000 -0.124 -0.238) 0.268 3.739 ( 0.000 0.124 -0.238) 0.268 3.793 ( 0.000 -0.235 0.963) 0.991 3.793 ( 0.000 0.235 0.963) 0.991 3.878 ( 0.000 -1.119 -0.794) 1.372 3.878 ( 0.000 1.119 -0.794) 1.372 3.965 ( 0.000 -3.733 0.330) 3.747 3.965 ( 0.000 3.733 0.330) 3.747 3.989 ( 0.000 -4.134 -0.413) 4.154 3.989 ( 0.000 4.134 -0.413) 4.154 5.782 ( 0.000 -3.089 -0.095) 3.090 5.782 ( 0.000 3.089 -0.095) 3.090 5.784 ( 0.000 -3.114 -0.090) 3.115 5.784 ( 0.000 3.114 -0.090) 3.115 8.025 ( 0.000 -0.211 -0.636) 0.670 8.025 ( 0.000 0.211 -0.636) 0.670 8.106 ( 0.000 -0.728 -0.183) 0.751 8.106 ( 0.000 0.728 -0.183) 0.751 8.235 ( 0.000 -1.026 -0.864) 1.341 8.235 ( 0.000 1.026 -0.864) 1.341 8.252 ( 0.000 -0.196 0.096) 0.218 8.252 ( 0.000 0.196 0.096) 0.218 8.524 ( 0.000 -0.355 0.012) 0.355 8.524 ( 0.000 0.355 0.012) 0.355 8.662 ( 0.000 -0.397 1.845) 1.887 8.662 ( 0.000 0.397 1.845) 1.887 ======================= Grid point 62 (26/27) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 2.110 -2.685 -0.276) 3.426 0.651 ( 2.110 2.685 -0.276) 3.426 0.843 ( 2.211 -3.513 6.480) 7.695 0.843 ( 2.211 3.513 6.480) 7.695 0.904 ( 4.063 -2.744 2.966) 5.730 0.904 ( 4.063 2.744 2.966) 5.730 0.972 ( 1.402 -2.563 -3.381) 4.468 0.972 ( 1.402 2.563 -3.381) 4.468 1.048 ( 0.944 -2.363 -0.781) 2.661 1.048 ( 0.944 2.363 -0.781) 2.661 1.101 ( 1.871 -2.904 -2.996) 4.573 1.101 ( 1.871 2.904 -2.996) 4.573 1.182 ( -1.872 -0.372 2.834) 3.417 1.182 ( -1.872 0.372 2.834) 3.417 1.247 ( -3.162 -0.246 -0.424) 3.200 1.247 ( -3.162 0.246 -0.424) 3.200 1.398 ( 1.621 -1.943 1.924) 3.179 1.398 ( 1.621 1.943 1.924) 3.179 1.450 ( 2.018 -2.392 3.939) 5.031 1.450 ( 2.018 2.392 3.939) 5.031 1.559 ( 2.663 -2.744 -1.463) 4.094 1.559 ( 2.663 2.744 -1.463) 4.094 1.657 ( -2.205 -1.308 1.767) 3.114 1.657 ( -2.205 1.308 1.767) 3.114 1.736 ( 0.220 -2.268 3.371) 4.068 1.736 ( 0.220 2.268 3.371) 4.068 1.804 ( -1.442 -1.111 -3.266) 3.739 1.804 ( -1.442 1.111 -3.266) 3.739 1.867 ( -0.942 -0.632 -2.563) 2.803 1.867 ( -0.942 0.632 -2.563) 2.803 1.894 ( -1.301 -2.655 -1.233) 3.203 1.894 ( -1.301 2.655 -1.233) 3.203 1.960 ( 0.262 -0.767 -1.360) 1.584 1.960 ( 0.262 0.767 -1.360) 1.584 2.009 ( 0.319 -0.936 -1.146) 1.513 2.009 ( 0.319 0.936 -1.146) 1.513 2.079 ( 2.230 -1.469 0.195) 2.677 2.079 ( 2.230 1.469 0.195) 2.677 2.096 ( 0.823 -1.513 0.103) 1.726 2.096 ( 0.823 1.513 0.103) 1.726 2.182 ( 3.715 -1.403 0.563) 4.011 2.182 ( 3.715 1.403 0.563) 4.011 2.265 ( -3.315 -0.697 0.826) 3.487 2.265 ( -3.315 0.697 0.826) 3.487 2.335 ( -0.891 -0.572 -3.081) 3.258 2.335 ( -0.891 0.572 -3.081) 3.258 2.410 ( 0.797 -0.767 -0.348) 1.159 2.410 ( 0.797 0.767 -0.348) 1.159 2.502 ( -0.989 -0.412 0.031) 1.072 2.502 ( -0.989 0.412 0.031) 1.072 2.536 ( -0.051 -1.537 1.687) 2.283 2.536 ( -0.051 1.537 1.687) 2.283 2.598 ( -2.166 -1.568 -1.655) 3.145 2.598 ( -2.166 1.568 -1.655) 3.145 2.690 ( -2.179 -0.891 0.887) 2.516 2.690 ( -2.179 0.891 0.887) 2.516 2.820 ( 1.028 -0.623 1.255) 1.738 2.820 ( 1.028 0.623 1.255) 1.738 2.852 ( 0.594 -1.710 -0.506) 1.879 2.852 ( 0.594 1.710 -0.506) 1.879 3.118 ( 3.896 -0.774 -0.393) 3.992 3.118 ( 3.896 0.774 -0.393) 3.992 3.287 ( 0.766 -1.013 0.183) 1.283 3.287 ( 0.766 1.013 0.183) 1.283 3.407 ( -1.078 -0.115 0.191) 1.101 3.407 ( -1.078 0.115 0.191) 1.101 3.541 ( -2.194 -0.113 0.446) 2.241 3.541 ( -2.194 0.113 0.446) 2.241 3.689 ( 1.365 -0.269 -0.395) 1.446 3.689 ( 1.365 0.269 -0.395) 1.446 3.733 ( -0.367 -0.162 -0.233) 0.464 3.733 ( -0.367 0.162 -0.233) 0.464 3.788 ( -0.326 -0.373 0.759) 0.907 3.788 ( -0.326 0.373 0.759) 0.907 3.861 ( -1.552 -1.123 -0.544) 1.991 3.861 ( -1.552 1.123 -0.544) 1.991 3.970 ( 0.326 -5.726 0.463) 5.754 3.970 ( 0.326 5.726 0.463) 5.754 3.986 ( -0.225 -5.896 -0.636) 5.934 3.986 ( -0.225 5.896 -0.636) 5.934 5.787 ( 0.437 -5.061 -0.004) 5.080 5.787 ( 0.437 5.061 -0.004) 5.080 5.788 ( 0.397 -5.119 -0.051) 5.134 5.788 ( 0.397 5.119 -0.051) 5.134 8.047 ( 1.863 -0.383 -0.744) 2.042 8.047 ( 1.863 0.383 -0.744) 2.042 8.108 ( 0.187 -0.618 -0.452) 0.789 8.108 ( 0.187 0.618 -0.452) 0.789 8.218 ( -1.461 -1.144 -0.534) 1.931 8.218 ( -1.461 1.144 -0.534) 1.931 8.233 ( -1.674 -0.592 -0.257) 1.794 8.233 ( -1.674 0.592 -0.257) 1.794 8.538 ( 1.208 -0.656 0.312) 1.410 8.538 ( 1.208 0.656 0.312) 1.410 8.642 ( -1.632 -0.252 1.713) 2.379 8.642 ( -1.632 0.252 1.713) 2.379 ======================= Grid point 64 (27/27) ======================= q-point: ( 0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-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 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 5.736 -1.971 -0.369) 6.076 0.735 ( 5.736 1.971 -0.369) 6.076 0.856 ( -4.080 -2.273 1.338) 4.858 0.856 ( -4.080 2.273 1.338) 4.858 0.966 ( 3.682 -2.776 3.831) 5.995 0.966 ( 3.682 2.776 3.831) 5.995 1.008 ( 2.343 -3.825 1.821) 4.842 1.008 ( 2.343 3.825 1.821) 4.842 1.089 ( 0.558 -4.292 0.531) 4.360 1.089 ( 0.558 4.292 0.531) 4.360 1.119 ( -2.892 -2.555 2.962) 4.865 1.119 ( -2.892 2.555 2.962) 4.865 1.154 ( 2.559 -1.512 -2.263) 3.736 1.154 ( 2.559 1.512 -2.263) 3.736 1.199 ( -1.297 -1.927 -3.213) 3.965 1.199 ( -1.297 1.927 -3.213) 3.965 1.404 ( 0.202 -1.319 0.513) 1.429 1.404 ( 0.202 1.319 0.513) 1.429 1.441 ( -2.622 -1.137 -0.236) 2.868 1.441 ( -2.622 1.137 -0.236) 2.868 1.622 ( 3.520 -1.849 1.381) 4.209 1.622 ( 3.520 1.849 1.381) 4.209 1.678 ( 1.059 -2.642 4.900) 5.667 1.678 ( 1.059 2.642 4.900) 5.667 1.727 ( 0.919 -2.627 1.067) 2.981 1.727 ( 0.919 2.627 1.067) 2.981 1.790 ( -1.953 -0.754 -0.914) 2.284 1.790 ( -1.953 0.754 -0.914) 2.284 1.835 ( 0.531 -2.647 -0.216) 2.708 1.835 ( 0.531 2.647 -0.216) 2.708 1.875 ( -1.771 -2.718 -3.211) 4.565 1.875 ( -1.771 2.718 -3.211) 4.565 1.966 ( 0.884 -1.443 -1.454) 2.231 1.966 ( 0.884 1.443 -1.454) 2.231 1.995 ( -1.401 -1.152 -1.820) 2.569 1.995 ( -1.401 1.152 -1.820) 2.569 2.118 ( 1.512 -1.526 1.845) 2.832 2.118 ( 1.512 1.526 1.845) 2.832 2.133 ( 1.374 -0.793 1.657) 2.294 2.133 ( 1.374 0.793 1.657) 2.294 2.197 ( -1.391 -2.042 -1.073) 2.694 2.197 ( -1.391 2.042 -1.073) 2.694 2.211 ( -1.508 -2.486 -1.402) 3.228 2.211 ( -1.508 2.486 -1.402) 3.228 2.361 ( 2.648 -1.929 -1.116) 3.461 2.361 ( 2.648 1.929 -1.116) 3.461 2.405 ( -1.403 -0.751 -0.666) 1.725 2.405 ( -1.403 0.751 -0.666) 1.725 2.499 ( 1.407 -0.853 -0.378) 1.688 2.499 ( 1.407 0.853 -0.378) 1.688 2.533 ( -0.877 -2.247 0.916) 2.580 2.533 ( -0.877 2.247 0.916) 2.580 2.575 ( 0.962 -2.137 -1.290) 2.676 2.575 ( 0.962 2.137 -1.290) 2.676 2.633 ( -3.443 -0.695 0.200) 3.518 2.633 ( -3.443 0.695 0.200) 3.518 2.835 ( 0.712 -0.928 0.917) 1.486 2.835 ( 0.712 0.928 0.917) 1.486 2.851 ( -0.606 -1.444 0.360) 1.606 2.851 ( -0.606 1.444 0.360) 1.606 3.208 ( 4.126 -0.704 -0.007) 4.186 3.208 ( 4.126 0.704 -0.007) 4.186 3.278 ( -2.211 -1.125 0.220) 2.490 3.278 ( -2.211 1.125 0.220) 2.490 3.415 ( 2.329 -0.300 0.177) 2.355 3.415 ( 2.329 0.300 0.177) 2.355 3.480 ( -3.331 -0.156 0.327) 3.350 3.480 ( -3.331 0.156 0.327) 3.350 3.716 ( 0.958 -0.443 -0.061) 1.057 3.716 ( 0.958 0.443 -0.061) 1.057 3.728 ( -0.262 -0.605 -0.098) 0.667 3.728 ( -0.262 0.605 -0.098) 0.667 3.790 ( 0.758 -0.639 0.386) 1.064 3.790 ( 0.758 0.639 0.386) 1.064 3.821 ( -1.980 -0.951 -0.055) 2.197 3.821 ( -1.980 0.951 -0.055) 2.197 3.975 ( 0.239 -6.274 0.096) 6.279 3.975 ( 0.239 6.274 0.096) 6.279 3.981 ( -0.274 -6.322 -0.461) 6.345 3.981 ( -0.274 6.322 -0.461) 6.345 5.796 ( 0.289 -4.740 0.095) 4.750 5.796 ( 0.289 4.740 0.095) 4.750 5.796 ( 0.250 -4.792 0.056) 4.799 5.796 ( 0.250 4.792 0.056) 4.799 8.090 ( 1.942 -0.848 -0.829) 2.276 8.090 ( 1.942 0.848 -0.829) 2.276 8.112 ( -0.035 -0.374 -0.932) 1.005 8.112 ( -0.035 0.374 -0.932) 1.005 8.186 ( -1.031 -0.727 -0.027) 1.262 8.186 ( -1.031 0.727 -0.027) 1.262 8.195 ( -1.579 -1.060 -0.691) 2.024 8.195 ( -1.579 1.060 -0.691) 2.024 8.569 ( 1.604 -0.834 0.819) 1.985 8.569 ( 1.604 0.834 0.819) 1.985 8.604 ( -1.814 -0.628 1.308) 2.323 8.604 ( -1.814 0.628 1.308) 2.323 =================== 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 3/9600 10.0 14.517 9.768 12.405 0.000 0.000 0.000 3/9600 20.0 3.749 2.707 2.845 0.000 0.000 -0.000 3/9600 30.0 1.953 1.469 1.454 0.000 0.000 -0.000 3/9600 40.0 1.319 1.018 0.974 0.000 0.000 -0.000 3/9600 50.0 1.002 0.790 0.736 0.000 0.000 -0.000 3/9600 60.0 0.812 0.653 0.595 0.000 0.000 -0.000 3/9600 70.0 0.685 0.562 0.501 0.000 0.000 -0.000 3/9600 80.0 0.594 0.496 0.435 0.000 0.000 -0.000 3/9600 90.0 0.525 0.446 0.385 0.000 0.000 -0.000 3/9600 100.0 0.472 0.407 0.346 0.000 0.000 -0.000 3/9600 110.0 0.428 0.375 0.315 0.000 0.000 -0.000 3/9600 120.0 0.393 0.348 0.290 0.000 0.000 -0.000 3/9600 130.0 0.363 0.325 0.268 0.000 0.000 -0.000 3/9600 140.0 0.337 0.305 0.250 0.000 0.000 -0.000 3/9600 150.0 0.315 0.288 0.234 0.000 0.000 -0.000 3/9600 160.0 0.296 0.272 0.220 0.000 0.000 -0.000 3/9600 170.0 0.279 0.259 0.208 0.000 0.000 -0.000 3/9600 180.0 0.264 0.246 0.197 0.000 0.000 -0.000 3/9600 190.0 0.250 0.235 0.188 0.000 0.000 -0.000 3/9600 200.0 0.238 0.225 0.179 0.000 0.000 -0.000 3/9600 210.0 0.227 0.216 0.171 0.000 0.000 -0.000 3/9600 220.0 0.217 0.207 0.164 0.000 0.000 -0.000 3/9600 230.0 0.208 0.199 0.157 0.000 0.000 -0.000 3/9600 240.0 0.199 0.192 0.151 0.000 0.000 -0.000 3/9600 250.0 0.191 0.185 0.145 0.000 0.000 -0.000 3/9600 260.0 0.184 0.179 0.140 0.000 0.000 -0.000 3/9600 270.0 0.178 0.173 0.135 0.000 0.000 -0.000 3/9600 280.0 0.171 0.167 0.131 0.000 0.000 -0.000 3/9600 290.0 0.166 0.162 0.126 0.000 0.000 -0.000 3/9600 300.0 0.160 0.157 0.122 0.000 0.000 -0.000 3/9600 310.0 0.155 0.153 0.119 0.000 0.000 -0.000 3/9600 320.0 0.150 0.148 0.115 0.000 0.000 -0.000 3/9600 330.0 0.146 0.144 0.112 0.000 0.000 -0.000 3/9600 340.0 0.142 0.141 0.109 0.000 0.000 -0.000 3/9600 350.0 0.138 0.137 0.106 0.000 0.000 -0.000 3/9600 360.0 0.134 0.133 0.103 0.000 0.000 -0.000 3/9600 370.0 0.130 0.130 0.101 0.000 0.000 -0.000 3/9600 380.0 0.127 0.127 0.098 0.000 0.000 -0.000 3/9600 390.0 0.124 0.124 0.096 0.000 0.000 -0.000 3/9600 400.0 0.121 0.121 0.093 0.000 0.000 -0.000 3/9600 410.0 0.118 0.118 0.091 0.000 0.000 -0.000 3/9600 420.0 0.115 0.116 0.089 0.000 0.000 -0.000 3/9600 430.0 0.113 0.113 0.087 0.000 0.000 -0.000 3/9600 440.0 0.110 0.111 0.085 0.000 0.000 -0.000 3/9600 450.0 0.108 0.109 0.084 0.000 0.000 -0.000 3/9600 460.0 0.105 0.107 0.082 0.000 0.000 -0.000 3/9600 470.0 0.103 0.104 0.080 0.000 0.000 -0.000 3/9600 480.0 0.101 0.102 0.079 0.000 0.000 -0.000 3/9600 490.0 0.099 0.101 0.077 0.000 0.000 -0.000 3/9600 500.0 0.097 0.099 0.076 0.000 0.000 -0.000 3/9600 510.0 0.095 0.097 0.074 0.000 0.000 -0.000 3/9600 520.0 0.093 0.095 0.073 0.000 0.000 -0.000 3/9600 530.0 0.092 0.093 0.071 0.000 0.000 -0.000 3/9600 540.0 0.090 0.092 0.070 0.000 0.000 -0.000 3/9600 550.0 0.088 0.090 0.069 0.000 0.000 -0.000 3/9600 560.0 0.087 0.089 0.068 0.000 0.000 -0.000 3/9600 570.0 0.085 0.087 0.067 0.000 0.000 -0.000 3/9600 580.0 0.084 0.086 0.066 0.000 0.000 -0.000 3/9600 590.0 0.083 0.085 0.065 0.000 0.000 -0.000 3/9600 600.0 0.081 0.083 0.064 0.000 0.000 -0.000 3/9600 610.0 0.080 0.082 0.063 0.000 0.000 -0.000 3/9600 620.0 0.079 0.081 0.062 0.000 0.000 -0.000 3/9600 630.0 0.077 0.079 0.061 0.000 0.000 -0.000 3/9600 640.0 0.076 0.078 0.060 0.000 0.000 -0.000 3/9600 650.0 0.075 0.077 0.059 0.000 0.000 -0.000 3/9600 660.0 0.074 0.076 0.058 0.000 0.000 -0.000 3/9600 670.0 0.073 0.075 0.057 0.000 0.000 -0.000 3/9600 680.0 0.072 0.074 0.056 0.000 0.000 -0.000 3/9600 690.0 0.071 0.073 0.056 0.000 0.000 -0.000 3/9600 700.0 0.070 0.072 0.055 0.000 0.000 -0.000 3/9600 710.0 0.069 0.071 0.054 0.000 0.000 -0.000 3/9600 720.0 0.068 0.070 0.053 0.000 0.000 -0.000 3/9600 730.0 0.067 0.069 0.053 0.000 0.000 -0.000 3/9600 740.0 0.066 0.068 0.052 0.000 0.000 -0.000 3/9600 750.0 0.065 0.067 0.051 0.000 0.000 -0.000 3/9600 760.0 0.064 0.067 0.051 0.000 0.000 -0.000 3/9600 770.0 0.064 0.066 0.050 0.000 0.000 -0.000 3/9600 780.0 0.063 0.065 0.049 0.000 0.000 -0.000 3/9600 790.0 0.062 0.064 0.049 0.000 0.000 -0.000 3/9600 800.0 0.061 0.063 0.048 0.000 0.000 -0.000 3/9600 810.0 0.060 0.063 0.048 0.000 0.000 -0.000 3/9600 820.0 0.060 0.062 0.047 0.000 0.000 -0.000 3/9600 830.0 0.059 0.061 0.047 0.000 0.000 -0.000 3/9600 840.0 0.058 0.061 0.046 0.000 0.000 -0.000 3/9600 850.0 0.058 0.060 0.045 0.000 0.000 -0.000 3/9600 860.0 0.057 0.059 0.045 0.000 0.000 -0.000 3/9600 870.0 0.056 0.059 0.044 0.000 0.000 -0.000 3/9600 880.0 0.056 0.058 0.044 0.000 0.000 -0.000 3/9600 890.0 0.055 0.057 0.043 0.000 0.000 -0.000 3/9600 900.0 0.054 0.057 0.043 0.000 0.000 -0.000 3/9600 910.0 0.054 0.056 0.043 0.000 0.000 -0.000 3/9600 920.0 0.053 0.055 0.042 0.000 0.000 -0.000 3/9600 930.0 0.053 0.055 0.042 0.000 0.000 -0.000 3/9600 940.0 0.052 0.054 0.041 0.000 0.000 -0.000 3/9600 950.0 0.052 0.054 0.041 0.000 0.000 -0.000 3/9600 960.0 0.051 0.053 0.040 0.000 0.000 -0.000 3/9600 970.0 0.051 0.053 0.040 0.000 0.000 -0.000 3/9600 980.0 0.050 0.052 0.040 0.000 0.000 -0.000 3/9600 990.0 0.050 0.052 0.039 0.000 0.000 -0.000 3/9600 1000.0 0.049 0.051 0.039 0.000 0.000 -0.000 3/9600 Thermal conductivity related properties were written into "kappa-m545.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:25:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|