----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:33:18]------------------------- 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: [1 2 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 14.752126990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.687380930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.434390000000002 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 *2 K 0.27184971623563 0.46490413526118 0.14960643388597 39.098 3 K 0.27184971623563 0.03509586473882 0.14960643388597 39.098 *4 K 0.42863881467994 0.75000000000000 0.98423076083051 39.098 5 K 0.57136118532006 0.25000000000000 0.01576923916948 39.098 6 K 0.22815028376437 0.96490413526118 0.64960643388597 39.098 7 K 0.77184971623563 0.03509586473882 0.35039356611403 39.098 8 K 0.72815028376437 0.96490413526118 0.85039356611403 39.098 9 K 0.77184971623563 0.46490413526118 0.35039356611403 39.098 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 11 K 0.07136118532006 0.25000000000000 0.48423076083051 39.098 12 K 0.22815028376437 0.53509586473882 0.64960643388597 39.098 13 K 0.92863881467994 0.75000000000000 0.51576923916949 39.098 14 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 15 K 0.72815028376437 0.53509586473882 0.85039356611403 39.098 16 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 *17 Sn 0.84013078609585 0.25000000000000 0.72952718579450 118.710 18 Sn 0.34013078609585 0.25000000000000 0.77047281420550 118.710 19 Sn 0.65986921390415 0.75000000000000 0.22952718579450 118.710 20 Sn 0.15986921390415 0.75000000000000 0.27047281420550 118.710 *21 Te 0.66868093274590 0.75000000000000 0.55784386009238 127.600 22 Te 0.33131906725410 0.25000000000000 0.44215613990762 127.600 *23 Te 0.33685471826455 0.75000000000000 0.38332978645447 127.600 24 Te 0.83685471826455 0.75000000000000 0.11667021354553 127.600 25 Te 0.83131906725410 0.25000000000000 0.05784386009238 127.600 26 Te 0.16868093274590 0.75000000000000 0.94215613990762 127.600 27 Te 0.66314528173545 0.25000000000000 0.61667021354553 127.600 28 Te 0.16314528173545 0.25000000000000 0.88332978645447 127.600 *29 Se 0.42031298199112 0.44551339917616 0.86145991021936 78.960 30 Se 0.92031298199112 0.05448660082384 0.63854008978064 78.960 31 Se 0.07968701800888 0.94551339917616 0.36145991021936 78.960 32 Se 0.07968701800888 0.55448660082384 0.36145991021936 78.960 33 Se 0.57968701800888 0.55448660082384 0.13854008978064 78.960 34 Se 0.42031298199112 0.05448660082384 0.86145991021936 78.960 35 Se 0.57968701800888 0.94551339917616 0.13854008978064 78.960 36 Se 0.92031298199112 0.44551339917616 0.63854008978064 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.752126990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.687380930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.434390000000002 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 1 *2 K 0.27184971623563 0.46490413526118 0.14960643388597 39.098 > 2 3 K 0.27184971623563 0.03509586473882 0.14960643388597 39.098 > 3 *4 K 0.42863881467994 0.75000000000000 0.98423076083051 39.098 > 4 5 K 0.57136118532006 0.25000000000000 0.01576923916948 39.098 > 5 6 K 0.22815028376437 0.96490413526118 0.64960643388597 39.098 > 6 7 K 0.77184971623563 0.03509586473882 0.35039356611403 39.098 > 7 8 K 0.72815028376437 0.96490413526118 0.85039356611403 39.098 > 8 9 K 0.77184971623563 0.46490413526118 0.35039356611403 39.098 > 9 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 10 11 K 0.07136118532006 0.25000000000000 0.48423076083051 39.098 > 11 12 K 0.22815028376437 0.53509586473882 0.64960643388597 39.098 > 12 13 K 0.92863881467994 0.75000000000000 0.51576923916949 39.098 > 13 14 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 14 15 K 0.72815028376437 0.53509586473882 0.85039356611403 39.098 > 15 16 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 16 *17 Sn 0.84013078609585 0.25000000000000 0.72952718579450 118.710 > 17 18 Sn 0.34013078609585 0.25000000000000 0.77047281420550 118.710 > 18 19 Sn 0.65986921390415 0.75000000000000 0.22952718579450 118.710 > 19 20 Sn 0.15986921390415 0.75000000000000 0.27047281420550 118.710 > 20 *21 Te 0.66868093274590 0.75000000000000 0.55784386009238 127.600 > 21 22 Te 0.33131906725410 0.25000000000000 0.44215613990762 127.600 > 22 *23 Te 0.33685471826455 0.75000000000000 0.38332978645447 127.600 > 23 24 Te 0.83685471826455 0.75000000000000 0.11667021354553 127.600 > 24 25 Te 0.83131906725410 0.25000000000000 0.05784386009238 127.600 > 25 26 Te 0.16868093274590 0.75000000000000 0.94215613990762 127.600 > 26 27 Te 0.66314528173545 0.25000000000000 0.61667021354553 127.600 > 27 28 Te 0.16314528173545 0.25000000000000 0.88332978645447 127.600 > 28 *29 Se 0.42031298199112 0.44551339917616 0.86145991021936 78.960 > 29 30 Se 0.92031298199112 0.05448660082384 0.63854008978064 78.960 > 30 31 Se 0.07968701800888 0.94551339917616 0.36145991021936 78.960 > 31 32 Se 0.07968701800888 0.55448660082384 0.36145991021936 78.960 > 32 33 Se 0.57968701800888 0.55448660082384 0.13854008978064 78.960 > 33 34 Se 0.42031298199112 0.05448660082384 0.86145991021936 78.960 > 34 35 Se 0.57968701800888 0.94551339917616 0.13854008978064 78.960 > 35 36 Se 0.92031298199112 0.44551339917616 0.63854008978064 78.960 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.752126990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.374761860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.868780000000005 Atomic positions (fractional): *1 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 3 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 *5 K 0.27184971623563 0.23245206763059 0.07480321694298 39.098 > 2 6 K 0.27184971623563 0.73245206763059 0.07480321694298 39.098 > 2 7 K 0.27184971623563 0.23245206763059 0.57480321694298 39.098 > 2 8 K 0.27184971623563 0.73245206763059 0.57480321694298 39.098 > 2 9 K 0.27184971623563 0.01754793236941 0.07480321694298 39.098 > 3 10 K 0.27184971623563 0.51754793236941 0.07480321694298 39.098 > 3 11 K 0.27184971623563 0.01754793236941 0.57480321694298 39.098 > 3 12 K 0.27184971623563 0.51754793236941 0.57480321694298 39.098 > 3 *13 K 0.42863881467994 0.37500000000000 0.49211538041526 39.098 > 4 14 K 0.42863881467994 0.87500000000000 0.49211538041526 39.098 > 4 15 K 0.42863881467994 0.37500000000000 0.99211538041526 39.098 > 4 16 K 0.42863881467994 0.87500000000000 0.99211538041526 39.098 > 4 17 K 0.57136118532006 0.12500000000000 0.00788461958474 39.098 > 5 18 K 0.57136118532006 0.62500000000000 0.00788461958474 39.098 > 5 19 K 0.57136118532006 0.12500000000000 0.50788461958474 39.098 > 5 20 K 0.57136118532006 0.62500000000000 0.50788461958474 39.098 > 5 21 K 0.22815028376437 0.48245206763059 0.32480321694298 39.098 > 6 22 K 0.22815028376437 0.98245206763059 0.32480321694298 39.098 > 6 23 K 0.22815028376437 0.48245206763059 0.82480321694298 39.098 > 6 24 K 0.22815028376437 0.98245206763059 0.82480321694298 39.098 > 6 25 K 0.77184971623563 0.01754793236941 0.17519678305702 39.098 > 7 26 K 0.77184971623563 0.51754793236941 0.17519678305702 39.098 > 7 27 K 0.77184971623563 0.01754793236941 0.67519678305702 39.098 > 7 28 K 0.77184971623563 0.51754793236941 0.67519678305702 39.098 > 7 29 K 0.72815028376437 0.48245206763059 0.42519678305702 39.098 > 8 30 K 0.72815028376437 0.98245206763059 0.42519678305702 39.098 > 8 31 K 0.72815028376437 0.48245206763059 0.92519678305702 39.098 > 8 32 K 0.72815028376437 0.98245206763059 0.92519678305702 39.098 > 8 33 K 0.77184971623563 0.23245206763059 0.17519678305702 39.098 > 9 34 K 0.77184971623563 0.73245206763059 0.17519678305702 39.098 > 9 35 K 0.77184971623563 0.23245206763059 0.67519678305702 39.098 > 9 36 K 0.77184971623563 0.73245206763059 0.67519678305702 39.098 > 9 37 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 10 38 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 10 39 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 10 40 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 10 41 K 0.07136118532006 0.12500000000000 0.24211538041526 39.098 > 11 42 K 0.07136118532006 0.62500000000000 0.24211538041526 39.098 > 11 43 K 0.07136118532006 0.12500000000000 0.74211538041526 39.098 > 11 44 K 0.07136118532006 0.62500000000000 0.74211538041526 39.098 > 11 45 K 0.22815028376437 0.26754793236941 0.32480321694298 39.098 > 12 46 K 0.22815028376437 0.76754793236941 0.32480321694298 39.098 > 12 47 K 0.22815028376437 0.26754793236941 0.82480321694298 39.098 > 12 48 K 0.22815028376437 0.76754793236941 0.82480321694298 39.098 > 12 49 K 0.92863881467994 0.37500000000000 0.25788461958474 39.098 > 13 50 K 0.92863881467994 0.87500000000000 0.25788461958474 39.098 > 13 51 K 0.92863881467994 0.37500000000000 0.75788461958474 39.098 > 13 52 K 0.92863881467994 0.87500000000000 0.75788461958474 39.098 > 13 53 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 14 54 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 14 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 14 56 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 14 57 K 0.72815028376437 0.26754793236941 0.42519678305702 39.098 > 15 58 K 0.72815028376437 0.76754793236941 0.42519678305702 39.098 > 15 59 K 0.72815028376437 0.26754793236941 0.92519678305702 39.098 > 15 60 K 0.72815028376437 0.76754793236941 0.92519678305702 39.098 > 15 61 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 16 62 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 16 63 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 16 64 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 16 *65 Sn 0.84013078609585 0.12500000000000 0.36476359289725 118.710 > 17 66 Sn 0.84013078609585 0.62500000000000 0.36476359289725 118.710 > 17 67 Sn 0.84013078609585 0.12500000000000 0.86476359289725 118.710 > 17 68 Sn 0.84013078609585 0.62500000000000 0.86476359289725 118.710 > 17 69 Sn 0.34013078609585 0.12500000000000 0.38523640710275 118.710 > 18 70 Sn 0.34013078609585 0.62500000000000 0.38523640710275 118.710 > 18 71 Sn 0.34013078609585 0.12500000000000 0.88523640710275 118.710 > 18 72 Sn 0.34013078609585 0.62500000000000 0.88523640710275 118.710 > 18 73 Sn 0.65986921390415 0.37500000000000 0.11476359289725 118.710 > 19 74 Sn 0.65986921390415 0.87500000000000 0.11476359289725 118.710 > 19 75 Sn 0.65986921390415 0.37500000000000 0.61476359289725 118.710 > 19 76 Sn 0.65986921390415 0.87500000000000 0.61476359289725 118.710 > 19 77 Sn 0.15986921390415 0.37500000000000 0.13523640710275 118.710 > 20 78 Sn 0.15986921390415 0.87500000000000 0.13523640710275 118.710 > 20 79 Sn 0.15986921390415 0.37500000000000 0.63523640710275 118.710 > 20 80 Sn 0.15986921390415 0.87500000000000 0.63523640710275 118.710 > 20 *81 Te 0.66868093274590 0.37500000000000 0.27892193004619 127.600 > 21 82 Te 0.66868093274590 0.87500000000000 0.27892193004619 127.600 > 21 83 Te 0.66868093274590 0.37500000000000 0.77892193004619 127.600 > 21 84 Te 0.66868093274590 0.87500000000000 0.77892193004619 127.600 > 21 85 Te 0.33131906725410 0.12500000000000 0.22107806995381 127.600 > 22 86 Te 0.33131906725410 0.62500000000000 0.22107806995381 127.600 > 22 87 Te 0.33131906725410 0.12500000000000 0.72107806995381 127.600 > 22 88 Te 0.33131906725410 0.62500000000000 0.72107806995381 127.600 > 22 *89 Te 0.33685471826455 0.37500000000000 0.19166489322723 127.600 > 23 90 Te 0.33685471826455 0.87500000000000 0.19166489322723 127.600 > 23 91 Te 0.33685471826455 0.37500000000000 0.69166489322723 127.600 > 23 92 Te 0.33685471826455 0.87500000000000 0.69166489322723 127.600 > 23 93 Te 0.83685471826455 0.37500000000000 0.05833510677277 127.600 > 24 94 Te 0.83685471826455 0.87500000000000 0.05833510677277 127.600 > 24 95 Te 0.83685471826455 0.37500000000000 0.55833510677277 127.600 > 24 96 Te 0.83685471826455 0.87500000000000 0.55833510677277 127.600 > 24 97 Te 0.83131906725410 0.12500000000000 0.02892193004619 127.600 > 25 98 Te 0.83131906725410 0.62500000000000 0.02892193004619 127.600 > 25 99 Te 0.83131906725410 0.12500000000000 0.52892193004619 127.600 > 25 100 Te 0.83131906725410 0.62500000000000 0.52892193004619 127.600 > 25 101 Te 0.16868093274590 0.37500000000000 0.47107806995381 127.600 > 26 102 Te 0.16868093274590 0.87500000000000 0.47107806995381 127.600 > 26 103 Te 0.16868093274590 0.37500000000000 0.97107806995381 127.600 > 26 104 Te 0.16868093274590 0.87500000000000 0.97107806995381 127.600 > 26 105 Te 0.66314528173545 0.12500000000000 0.30833510677277 127.600 > 27 106 Te 0.66314528173545 0.62500000000000 0.30833510677277 127.600 > 27 107 Te 0.66314528173545 0.12500000000000 0.80833510677277 127.600 > 27 108 Te 0.66314528173545 0.62500000000000 0.80833510677277 127.600 > 27 109 Te 0.16314528173545 0.12500000000000 0.44166489322723 127.600 > 28 110 Te 0.16314528173545 0.62500000000000 0.44166489322723 127.600 > 28 111 Te 0.16314528173545 0.12500000000000 0.94166489322723 127.600 > 28 112 Te 0.16314528173545 0.62500000000000 0.94166489322723 127.600 > 28 *113 Se 0.42031298199112 0.22275669958808 0.43072995510968 78.960 > 29 114 Se 0.42031298199112 0.72275669958808 0.43072995510968 78.960 > 29 115 Se 0.42031298199112 0.22275669958808 0.93072995510968 78.960 > 29 116 Se 0.42031298199112 0.72275669958808 0.93072995510968 78.960 > 29 117 Se 0.92031298199112 0.02724330041192 0.31927004489032 78.960 > 30 118 Se 0.92031298199112 0.52724330041192 0.31927004489032 78.960 > 30 119 Se 0.92031298199112 0.02724330041192 0.81927004489032 78.960 > 30 120 Se 0.92031298199112 0.52724330041192 0.81927004489032 78.960 > 30 121 Se 0.07968701800888 0.47275669958808 0.18072995510968 78.960 > 31 122 Se 0.07968701800888 0.97275669958808 0.18072995510968 78.960 > 31 123 Se 0.07968701800888 0.47275669958808 0.68072995510968 78.960 > 31 124 Se 0.07968701800888 0.97275669958808 0.68072995510968 78.960 > 31 125 Se 0.07968701800888 0.27724330041192 0.18072995510968 78.960 > 32 126 Se 0.07968701800888 0.77724330041192 0.18072995510968 78.960 > 32 127 Se 0.07968701800888 0.27724330041192 0.68072995510968 78.960 > 32 128 Se 0.07968701800888 0.77724330041192 0.68072995510968 78.960 > 32 129 Se 0.57968701800888 0.27724330041192 0.06927004489032 78.960 > 33 130 Se 0.57968701800888 0.77724330041192 0.06927004489032 78.960 > 33 131 Se 0.57968701800888 0.27724330041192 0.56927004489032 78.960 > 33 132 Se 0.57968701800888 0.77724330041192 0.56927004489032 78.960 > 33 133 Se 0.42031298199112 0.02724330041192 0.43072995510968 78.960 > 34 134 Se 0.42031298199112 0.52724330041192 0.43072995510968 78.960 > 34 135 Se 0.42031298199112 0.02724330041192 0.93072995510968 78.960 > 34 136 Se 0.42031298199112 0.52724330041192 0.93072995510968 78.960 > 34 137 Se 0.57968701800888 0.47275669958808 0.06927004489032 78.960 > 35 138 Se 0.57968701800888 0.97275669958808 0.06927004489032 78.960 > 35 139 Se 0.57968701800888 0.47275669958808 0.56927004489032 78.960 > 35 140 Se 0.57968701800888 0.97275669958808 0.56927004489032 78.960 > 35 141 Se 0.92031298199112 0.22275669958808 0.31927004489032 78.960 > 36 142 Se 0.92031298199112 0.72275669958808 0.31927004489032 78.960 > 36 143 Se 0.92031298199112 0.22275669958808 0.81927004489032 78.960 > 36 144 Se 0.92031298199112 0.72275669958808 0.81927004489032 78.960 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2805662 0.0000000 0.0000000 0.0000000 4.6298143 0.0000000 0.0000000 0.0000000 4.9238163 -------------------------- Born effective charges -------------------------- 1 K 1.4031286 -0.2968037 -0.0420369 0.1157128 1.1916998 -0.3651497 -0.3035995 -0.4846798 0.9875958 2 K 0.8819461 -0.3461883 -0.0955728 -0.1543118 1.1839885 0.1887848 -0.0179305 0.0208276 1.2618988 3 K 0.8819461 0.3461883 -0.0955728 0.1543118 1.1839885 -0.1887848 -0.0179305 -0.0208276 1.2618988 4 K 1.3545070 0.0000000 0.0598035 -0.0000000 1.4007034 -0.0000000 -0.2037077 0.0000000 1.1020350 5 K 1.3545070 0.0000000 0.0598035 -0.0000000 1.4007034 -0.0000000 -0.2037077 0.0000000 1.1020350 6 K 0.8819461 0.3461883 0.0955728 0.1543118 1.1839885 0.1887848 0.0179305 0.0208276 1.2618988 7 K 0.8819461 0.3461883 0.0955728 0.1543118 1.1839885 0.1887848 0.0179305 0.0208276 1.2618988 8 K 0.8819461 0.3461883 -0.0955728 0.1543118 1.1839885 -0.1887848 -0.0179305 -0.0208276 1.2618988 9 K 0.8819461 -0.3461883 0.0955728 -0.1543118 1.1839885 -0.1887848 0.0179305 -0.0208276 1.2618988 10 K 1.4031286 -0.2968037 0.0420369 0.1157128 1.1916998 0.3651497 0.3035995 0.4846798 0.9875958 11 K 1.3545070 0.0000000 -0.0598035 -0.0000000 1.4007034 -0.0000000 0.2037077 0.0000000 1.1020350 12 K 0.8819461 -0.3461883 0.0955728 -0.1543118 1.1839885 -0.1887848 0.0179305 -0.0208276 1.2618988 13 K 1.3545070 0.0000000 -0.0598035 -0.0000000 1.4007034 -0.0000000 0.2037077 0.0000000 1.1020350 14 K 1.4031286 0.2968037 0.0420369 -0.1157128 1.1916998 -0.3651497 0.3035995 -0.4846798 0.9875958 15 K 0.8819461 -0.3461883 -0.0955728 -0.1543118 1.1839885 0.1887848 -0.0179305 0.0208276 1.2618988 16 K 1.4031286 0.2968037 -0.0420369 -0.1157128 1.1916998 0.3651497 -0.3035995 0.4846798 0.9875958 17 Sn 2.3654612 0.0000000 0.2810108 -0.0000000 2.5982402 -0.0000000 0.1546289 0.0000000 2.2935372 18 Sn 2.3654612 0.0000000 -0.2810108 -0.0000000 2.5982402 -0.0000000 -0.1546289 0.0000000 2.2935372 19 Sn 2.3654612 0.0000000 -0.2810108 -0.0000000 2.5982402 -0.0000000 -0.1546289 0.0000000 2.2935372 20 Sn 2.3654612 0.0000000 0.2810108 -0.0000000 2.5982402 -0.0000000 0.1546289 0.0000000 2.2935372 21 Te -1.4983765 0.0000000 -0.3184033 -0.0000000 -1.6270502 -0.0000000 -0.0561113 0.0000000 -2.6367117 22 Te -1.4983765 0.0000000 -0.3184033 -0.0000000 -1.6270502 -0.0000000 -0.0561113 0.0000000 -2.6367117 23 Te -2.2127104 0.0000000 -0.4952408 -0.0000000 -1.5097606 -0.0000000 -0.1848401 0.0000000 -1.5205798 24 Te -2.2127104 0.0000000 0.4952408 -0.0000000 -1.5097606 -0.0000000 0.1848401 0.0000000 -1.5205798 25 Te -1.4983765 0.0000000 0.3184033 -0.0000000 -1.6270502 -0.0000000 0.0561113 0.0000000 -2.6367117 26 Te -1.4983765 0.0000000 0.3184033 -0.0000000 -1.6270502 -0.0000000 0.0561113 0.0000000 -2.6367117 27 Te -2.2127104 0.0000000 -0.4952408 -0.0000000 -1.5097606 -0.0000000 -0.1848401 0.0000000 -1.5205798 28 Te -2.2127104 0.0000000 0.4952408 -0.0000000 -1.5097606 -0.0000000 0.1848401 0.0000000 -1.5205798 29 Se -1.5879510 -0.3019193 0.0696971 -0.2606889 -2.2109048 -0.2230207 0.1572009 -0.2846110 -1.3748371 30 Se -1.5879510 0.3019193 -0.0696971 0.2606889 -2.2109048 -0.2230207 -0.1572009 -0.2846110 -1.3748371 31 Se -1.5879510 0.3019193 -0.0696971 0.2606889 -2.2109048 -0.2230207 -0.1572009 -0.2846110 -1.3748371 32 Se -1.5879510 -0.3019193 -0.0696971 -0.2606889 -2.2109048 0.2230207 -0.1572009 0.2846110 -1.3748371 33 Se -1.5879510 -0.3019193 0.0696971 -0.2606889 -2.2109048 -0.2230207 0.1572009 -0.2846110 -1.3748371 34 Se -1.5879510 0.3019193 0.0696971 0.2606889 -2.2109048 0.2230207 0.1572009 0.2846110 -1.3748371 35 Se -1.5879510 0.3019193 0.0696971 0.2606889 -2.2109048 0.2230207 0.1572009 0.2846110 -1.3748371 36 Se -1.5879510 -0.3019193 -0.0696971 -0.2606889 -2.2109048 0.2230207 -0.1572009 0.2846110 -1.3748371 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 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: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 202 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 246 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 10), data: (586, 16) @ (16, 10) |-- (86, 82), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 8), data: (586, 14) @ (14, 8) |-- (86, 82), data: True |-- (250, 246), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 12), data: (714, 26) @ (26, 12) |-- (214, 202), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 560 - Time: 0.990 Solver_block: 200 / 560 - Time: 0.908 Solver_block: 300 / 560 - Time: 0.907 Solver_block: 400 / 560 - Time: 0.906 Solver_block: 500 / 560 - Time: 0.911 Solver_block: 560 / 560 - Time: 0.596 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.377 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 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: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 202 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 246 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 10), data: (586, 16) @ (16, 10) |-- (86, 82), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 8), data: (586, 14) @ (14, 8) |-- (86, 82), data: True |-- (250, 246), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 12), data: (714, 26) @ (26, 12) |-- (214, 202), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), 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 18:33:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:33:56]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.752126990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.687380930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.434390000000002 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.27184971623563 0.46490413526118 0.14960643388597 39.098 3 K 0.27184971623563 0.03509586473882 0.14960643388597 39.098 4 K 0.42863881467994 0.75000000000000 0.98423076083051 39.098 5 K 0.57136118532006 0.25000000000000 0.01576923916948 39.098 6 K 0.22815028376437 0.96490413526118 0.64960643388597 39.098 7 K 0.77184971623563 0.03509586473882 0.35039356611403 39.098 8 K 0.72815028376437 0.96490413526118 0.85039356611403 39.098 9 K 0.77184971623563 0.46490413526118 0.35039356611403 39.098 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 11 K 0.07136118532006 0.25000000000000 0.48423076083051 39.098 12 K 0.22815028376437 0.53509586473882 0.64960643388597 39.098 13 K 0.92863881467994 0.75000000000000 0.51576923916949 39.098 14 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 15 K 0.72815028376437 0.53509586473882 0.85039356611403 39.098 16 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 17 Sn 0.84013078609585 0.25000000000000 0.72952718579450 118.710 18 Sn 0.34013078609585 0.25000000000000 0.77047281420550 118.710 19 Sn 0.65986921390415 0.75000000000000 0.22952718579450 118.710 20 Sn 0.15986921390415 0.75000000000000 0.27047281420550 118.710 21 Te 0.66868093274590 0.75000000000000 0.55784386009238 127.600 22 Te 0.33131906725410 0.25000000000000 0.44215613990762 127.600 23 Te 0.33685471826455 0.75000000000000 0.38332978645447 127.600 24 Te 0.83685471826455 0.75000000000000 0.11667021354553 127.600 25 Te 0.83131906725410 0.25000000000000 0.05784386009238 127.600 26 Te 0.16868093274590 0.75000000000000 0.94215613990762 127.600 27 Te 0.66314528173545 0.25000000000000 0.61667021354553 127.600 28 Te 0.16314528173545 0.25000000000000 0.88332978645447 127.600 29 Se 0.42031298199112 0.44551339917616 0.86145991021936 78.960 30 Se 0.92031298199112 0.05448660082384 0.63854008978064 78.960 31 Se 0.07968701800888 0.94551339917616 0.36145991021936 78.960 32 Se 0.07968701800888 0.55448660082384 0.36145991021936 78.960 33 Se 0.57968701800888 0.55448660082384 0.13854008978064 78.960 34 Se 0.42031298199112 0.05448660082384 0.86145991021936 78.960 35 Se 0.57968701800888 0.94551339917616 0.13854008978064 78.960 36 Se 0.92031298199112 0.44551339917616 0.63854008978064 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.752126990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.374761860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.868780000000005 Atomic positions (fractional): 1 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 3 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 5 K 0.27184971623563 0.23245206763059 0.07480321694298 39.098 > 5 6 K 0.27184971623563 0.73245206763059 0.07480321694298 39.098 > 5 7 K 0.27184971623563 0.23245206763059 0.57480321694298 39.098 > 5 8 K 0.27184971623563 0.73245206763059 0.57480321694298 39.098 > 5 9 K 0.27184971623563 0.01754793236941 0.07480321694298 39.098 > 9 10 K 0.27184971623563 0.51754793236941 0.07480321694298 39.098 > 9 11 K 0.27184971623563 0.01754793236941 0.57480321694298 39.098 > 9 12 K 0.27184971623563 0.51754793236941 0.57480321694298 39.098 > 9 13 K 0.42863881467994 0.37500000000000 0.49211538041526 39.098 > 13 14 K 0.42863881467994 0.87500000000000 0.49211538041526 39.098 > 13 15 K 0.42863881467994 0.37500000000000 0.99211538041526 39.098 > 13 16 K 0.42863881467994 0.87500000000000 0.99211538041526 39.098 > 13 17 K 0.57136118532006 0.12500000000000 0.00788461958474 39.098 > 17 18 K 0.57136118532006 0.62500000000000 0.00788461958474 39.098 > 17 19 K 0.57136118532006 0.12500000000000 0.50788461958474 39.098 > 17 20 K 0.57136118532006 0.62500000000000 0.50788461958474 39.098 > 17 21 K 0.22815028376437 0.48245206763059 0.32480321694298 39.098 > 21 22 K 0.22815028376437 0.98245206763059 0.32480321694298 39.098 > 21 23 K 0.22815028376437 0.48245206763059 0.82480321694298 39.098 > 21 24 K 0.22815028376437 0.98245206763059 0.82480321694298 39.098 > 21 25 K 0.77184971623563 0.01754793236941 0.17519678305702 39.098 > 25 26 K 0.77184971623563 0.51754793236941 0.17519678305702 39.098 > 25 27 K 0.77184971623563 0.01754793236941 0.67519678305702 39.098 > 25 28 K 0.77184971623563 0.51754793236941 0.67519678305702 39.098 > 25 29 K 0.72815028376437 0.48245206763059 0.42519678305702 39.098 > 29 30 K 0.72815028376437 0.98245206763059 0.42519678305702 39.098 > 29 31 K 0.72815028376437 0.48245206763059 0.92519678305702 39.098 > 29 32 K 0.72815028376437 0.98245206763059 0.92519678305702 39.098 > 29 33 K 0.77184971623563 0.23245206763059 0.17519678305702 39.098 > 33 34 K 0.77184971623563 0.73245206763059 0.17519678305702 39.098 > 33 35 K 0.77184971623563 0.23245206763059 0.67519678305702 39.098 > 33 36 K 0.77184971623563 0.73245206763059 0.67519678305702 39.098 > 33 37 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 37 38 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 37 39 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 37 40 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 37 41 K 0.07136118532006 0.12500000000000 0.24211538041526 39.098 > 41 42 K 0.07136118532006 0.62500000000000 0.24211538041526 39.098 > 41 43 K 0.07136118532006 0.12500000000000 0.74211538041526 39.098 > 41 44 K 0.07136118532006 0.62500000000000 0.74211538041526 39.098 > 41 45 K 0.22815028376437 0.26754793236941 0.32480321694298 39.098 > 45 46 K 0.22815028376437 0.76754793236941 0.32480321694298 39.098 > 45 47 K 0.22815028376437 0.26754793236941 0.82480321694298 39.098 > 45 48 K 0.22815028376437 0.76754793236941 0.82480321694298 39.098 > 45 49 K 0.92863881467994 0.37500000000000 0.25788461958474 39.098 > 49 50 K 0.92863881467994 0.87500000000000 0.25788461958474 39.098 > 49 51 K 0.92863881467994 0.37500000000000 0.75788461958474 39.098 > 49 52 K 0.92863881467994 0.87500000000000 0.75788461958474 39.098 > 49 53 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 53 54 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 53 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 53 56 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 53 57 K 0.72815028376437 0.26754793236941 0.42519678305702 39.098 > 57 58 K 0.72815028376437 0.76754793236941 0.42519678305702 39.098 > 57 59 K 0.72815028376437 0.26754793236941 0.92519678305702 39.098 > 57 60 K 0.72815028376437 0.76754793236941 0.92519678305702 39.098 > 57 61 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 61 62 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 61 63 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 61 64 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 61 65 Sn 0.84013078609585 0.12500000000000 0.36476359289725 118.710 > 65 66 Sn 0.84013078609585 0.62500000000000 0.36476359289725 118.710 > 65 67 Sn 0.84013078609585 0.12500000000000 0.86476359289725 118.710 > 65 68 Sn 0.84013078609585 0.62500000000000 0.86476359289725 118.710 > 65 69 Sn 0.34013078609585 0.12500000000000 0.38523640710275 118.710 > 69 70 Sn 0.34013078609585 0.62500000000000 0.38523640710275 118.710 > 69 71 Sn 0.34013078609585 0.12500000000000 0.88523640710275 118.710 > 69 72 Sn 0.34013078609585 0.62500000000000 0.88523640710275 118.710 > 69 73 Sn 0.65986921390415 0.37500000000000 0.11476359289725 118.710 > 73 74 Sn 0.65986921390415 0.87500000000000 0.11476359289725 118.710 > 73 75 Sn 0.65986921390415 0.37500000000000 0.61476359289725 118.710 > 73 76 Sn 0.65986921390415 0.87500000000000 0.61476359289725 118.710 > 73 77 Sn 0.15986921390415 0.37500000000000 0.13523640710275 118.710 > 77 78 Sn 0.15986921390415 0.87500000000000 0.13523640710275 118.710 > 77 79 Sn 0.15986921390415 0.37500000000000 0.63523640710275 118.710 > 77 80 Sn 0.15986921390415 0.87500000000000 0.63523640710275 118.710 > 77 81 Te 0.66868093274590 0.37500000000000 0.27892193004619 127.600 > 81 82 Te 0.66868093274590 0.87500000000000 0.27892193004619 127.600 > 81 83 Te 0.66868093274590 0.37500000000000 0.77892193004619 127.600 > 81 84 Te 0.66868093274590 0.87500000000000 0.77892193004619 127.600 > 81 85 Te 0.33131906725410 0.12500000000000 0.22107806995381 127.600 > 85 86 Te 0.33131906725410 0.62500000000000 0.22107806995381 127.600 > 85 87 Te 0.33131906725410 0.12500000000000 0.72107806995381 127.600 > 85 88 Te 0.33131906725410 0.62500000000000 0.72107806995381 127.600 > 85 89 Te 0.33685471826455 0.37500000000000 0.19166489322723 127.600 > 89 90 Te 0.33685471826455 0.87500000000000 0.19166489322723 127.600 > 89 91 Te 0.33685471826455 0.37500000000000 0.69166489322723 127.600 > 89 92 Te 0.33685471826455 0.87500000000000 0.69166489322723 127.600 > 89 93 Te 0.83685471826455 0.37500000000000 0.05833510677277 127.600 > 93 94 Te 0.83685471826455 0.87500000000000 0.05833510677277 127.600 > 93 95 Te 0.83685471826455 0.37500000000000 0.55833510677277 127.600 > 93 96 Te 0.83685471826455 0.87500000000000 0.55833510677277 127.600 > 93 97 Te 0.83131906725410 0.12500000000000 0.02892193004619 127.600 > 97 98 Te 0.83131906725410 0.62500000000000 0.02892193004619 127.600 > 97 99 Te 0.83131906725410 0.12500000000000 0.52892193004619 127.600 > 97 100 Te 0.83131906725410 0.62500000000000 0.52892193004619 127.600 > 97 101 Te 0.16868093274590 0.37500000000000 0.47107806995381 127.600 > 101 102 Te 0.16868093274590 0.87500000000000 0.47107806995381 127.600 > 101 103 Te 0.16868093274590 0.37500000000000 0.97107806995381 127.600 > 101 104 Te 0.16868093274590 0.87500000000000 0.97107806995381 127.600 > 101 105 Te 0.66314528173545 0.12500000000000 0.30833510677277 127.600 > 105 106 Te 0.66314528173545 0.62500000000000 0.30833510677277 127.600 > 105 107 Te 0.66314528173545 0.12500000000000 0.80833510677277 127.600 > 105 108 Te 0.66314528173545 0.62500000000000 0.80833510677277 127.600 > 105 109 Te 0.16314528173545 0.12500000000000 0.44166489322723 127.600 > 109 110 Te 0.16314528173545 0.62500000000000 0.44166489322723 127.600 > 109 111 Te 0.16314528173545 0.12500000000000 0.94166489322723 127.600 > 109 112 Te 0.16314528173545 0.62500000000000 0.94166489322723 127.600 > 109 113 Se 0.42031298199112 0.22275669958808 0.43072995510968 78.960 > 113 114 Se 0.42031298199112 0.72275669958808 0.43072995510968 78.960 > 113 115 Se 0.42031298199112 0.22275669958808 0.93072995510968 78.960 > 113 116 Se 0.42031298199112 0.72275669958808 0.93072995510968 78.960 > 113 117 Se 0.92031298199112 0.02724330041192 0.31927004489032 78.960 > 117 118 Se 0.92031298199112 0.52724330041192 0.31927004489032 78.960 > 117 119 Se 0.92031298199112 0.02724330041192 0.81927004489032 78.960 > 117 120 Se 0.92031298199112 0.52724330041192 0.81927004489032 78.960 > 117 121 Se 0.07968701800888 0.47275669958808 0.18072995510968 78.960 > 121 122 Se 0.07968701800888 0.97275669958808 0.18072995510968 78.960 > 121 123 Se 0.07968701800888 0.47275669958808 0.68072995510968 78.960 > 121 124 Se 0.07968701800888 0.97275669958808 0.68072995510968 78.960 > 121 125 Se 0.07968701800888 0.27724330041192 0.18072995510968 78.960 > 125 126 Se 0.07968701800888 0.77724330041192 0.18072995510968 78.960 > 125 127 Se 0.07968701800888 0.27724330041192 0.68072995510968 78.960 > 125 128 Se 0.07968701800888 0.77724330041192 0.68072995510968 78.960 > 125 129 Se 0.57968701800888 0.27724330041192 0.06927004489032 78.960 > 129 130 Se 0.57968701800888 0.77724330041192 0.06927004489032 78.960 > 129 131 Se 0.57968701800888 0.27724330041192 0.56927004489032 78.960 > 129 132 Se 0.57968701800888 0.77724330041192 0.56927004489032 78.960 > 129 133 Se 0.42031298199112 0.02724330041192 0.43072995510968 78.960 > 133 134 Se 0.42031298199112 0.52724330041192 0.43072995510968 78.960 > 133 135 Se 0.42031298199112 0.02724330041192 0.93072995510968 78.960 > 133 136 Se 0.42031298199112 0.52724330041192 0.93072995510968 78.960 > 133 137 Se 0.57968701800888 0.47275669958808 0.06927004489032 78.960 > 137 138 Se 0.57968701800888 0.97275669958808 0.06927004489032 78.960 > 137 139 Se 0.57968701800888 0.47275669958808 0.56927004489032 78.960 > 137 140 Se 0.57968701800888 0.97275669958808 0.56927004489032 78.960 > 137 141 Se 0.92031298199112 0.22275669958808 0.31927004489032 78.960 > 141 142 Se 0.92031298199112 0.72275669958808 0.31927004489032 78.960 > 141 143 Se 0.92031298199112 0.22275669958808 0.81927004489032 78.960 > 141 144 Se 0.92031298199112 0.72275669958808 0.81927004489032 78.960 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2805662 0.0000000 0.0000000 0.0000000 4.6298143 0.0000000 0.0000000 0.0000000 4.9238163 -------------------------- Born effective charges -------------------------- 1 K 1.4031286 -0.2968037 -0.0420369 0.1157128 1.1916998 -0.3651497 -0.3035995 -0.4846798 0.9875958 2 K 0.8819461 -0.3461883 -0.0955728 -0.1543118 1.1839885 0.1887848 -0.0179305 0.0208276 1.2618988 3 K 0.8819461 0.3461883 -0.0955728 0.1543118 1.1839885 -0.1887848 -0.0179305 -0.0208276 1.2618988 4 K 1.3545070 0.0000000 0.0598035 -0.0000000 1.4007034 -0.0000000 -0.2037077 0.0000000 1.1020350 5 K 1.3545070 0.0000000 0.0598035 -0.0000000 1.4007034 -0.0000000 -0.2037077 0.0000000 1.1020350 6 K 0.8819461 0.3461883 0.0955728 0.1543118 1.1839885 0.1887848 0.0179305 0.0208276 1.2618988 7 K 0.8819461 0.3461883 0.0955728 0.1543118 1.1839885 0.1887848 0.0179305 0.0208276 1.2618988 8 K 0.8819461 0.3461883 -0.0955728 0.1543118 1.1839885 -0.1887848 -0.0179305 -0.0208276 1.2618988 9 K 0.8819461 -0.3461883 0.0955728 -0.1543118 1.1839885 -0.1887848 0.0179305 -0.0208276 1.2618988 10 K 1.4031286 -0.2968037 0.0420369 0.1157128 1.1916998 0.3651497 0.3035995 0.4846798 0.9875958 11 K 1.3545070 0.0000000 -0.0598035 -0.0000000 1.4007034 -0.0000000 0.2037077 0.0000000 1.1020350 12 K 0.8819461 -0.3461883 0.0955728 -0.1543118 1.1839885 -0.1887848 0.0179305 -0.0208276 1.2618988 13 K 1.3545070 0.0000000 -0.0598035 -0.0000000 1.4007034 -0.0000000 0.2037077 0.0000000 1.1020350 14 K 1.4031286 0.2968037 0.0420369 -0.1157128 1.1916998 -0.3651497 0.3035995 -0.4846798 0.9875958 15 K 0.8819461 -0.3461883 -0.0955728 -0.1543118 1.1839885 0.1887848 -0.0179305 0.0208276 1.2618988 16 K 1.4031286 0.2968037 -0.0420369 -0.1157128 1.1916998 0.3651497 -0.3035995 0.4846798 0.9875958 17 Sn 2.3654612 0.0000000 0.2810108 -0.0000000 2.5982402 -0.0000000 0.1546289 0.0000000 2.2935372 18 Sn 2.3654612 0.0000000 -0.2810108 -0.0000000 2.5982402 -0.0000000 -0.1546289 0.0000000 2.2935372 19 Sn 2.3654612 0.0000000 -0.2810108 -0.0000000 2.5982402 -0.0000000 -0.1546289 0.0000000 2.2935372 20 Sn 2.3654612 0.0000000 0.2810108 -0.0000000 2.5982402 -0.0000000 0.1546289 0.0000000 2.2935372 21 Te -1.4983765 0.0000000 -0.3184033 -0.0000000 -1.6270502 -0.0000000 -0.0561113 0.0000000 -2.6367117 22 Te -1.4983765 0.0000000 -0.3184033 -0.0000000 -1.6270502 -0.0000000 -0.0561113 0.0000000 -2.6367117 23 Te -2.2127104 0.0000000 -0.4952408 -0.0000000 -1.5097606 -0.0000000 -0.1848401 0.0000000 -1.5205798 24 Te -2.2127104 0.0000000 0.4952408 -0.0000000 -1.5097606 -0.0000000 0.1848401 0.0000000 -1.5205798 25 Te -1.4983765 0.0000000 0.3184033 -0.0000000 -1.6270502 -0.0000000 0.0561113 0.0000000 -2.6367117 26 Te -1.4983765 0.0000000 0.3184033 -0.0000000 -1.6270502 -0.0000000 0.0561113 0.0000000 -2.6367117 27 Te -2.2127104 0.0000000 -0.4952408 -0.0000000 -1.5097606 -0.0000000 -0.1848401 0.0000000 -1.5205798 28 Te -2.2127104 0.0000000 0.4952408 -0.0000000 -1.5097606 -0.0000000 0.1848401 0.0000000 -1.5205798 29 Se -1.5879510 -0.3019193 0.0696971 -0.2606889 -2.2109048 -0.2230207 0.1572009 -0.2846110 -1.3748371 30 Se -1.5879510 0.3019193 -0.0696971 0.2606889 -2.2109048 -0.2230207 -0.1572009 -0.2846110 -1.3748371 31 Se -1.5879510 0.3019193 -0.0696971 0.2606889 -2.2109048 -0.2230207 -0.1572009 -0.2846110 -1.3748371 32 Se -1.5879510 -0.3019193 -0.0696971 -0.2606889 -2.2109048 0.2230207 -0.1572009 0.2846110 -1.3748371 33 Se -1.5879510 -0.3019193 0.0696971 -0.2606889 -2.2109048 -0.2230207 0.1572009 -0.2846110 -1.3748371 34 Se -1.5879510 0.3019193 0.0696971 0.2606889 -2.2109048 0.2230207 0.1572009 0.2846110 -1.3748371 35 Se -1.5879510 0.3019193 0.0696971 0.2606889 -2.2109048 0.2230207 0.1572009 0.2846110 -1.3748371 36 Se -1.5879510 -0.3019193 -0.0696971 -0.2606889 -2.2109048 0.2230207 -0.1572009 0.2846110 -1.3748371 ---------------------------------------------------------------------------- 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[ 5, 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[ 13, 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[ 89, 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[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 18:34:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:34:40]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.752126990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.687380930000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.434390000000002 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.27184971623563 0.46490413526118 0.14960643388597 39.098 3 K 0.27184971623563 0.03509586473882 0.14960643388597 39.098 4 K 0.42863881467994 0.75000000000000 0.98423076083051 39.098 5 K 0.57136118532006 0.25000000000000 0.01576923916948 39.098 6 K 0.22815028376437 0.96490413526118 0.64960643388597 39.098 7 K 0.77184971623563 0.03509586473882 0.35039356611403 39.098 8 K 0.72815028376437 0.96490413526118 0.85039356611403 39.098 9 K 0.77184971623563 0.46490413526118 0.35039356611403 39.098 10 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 11 K 0.07136118532006 0.25000000000000 0.48423076083051 39.098 12 K 0.22815028376437 0.53509586473882 0.64960643388597 39.098 13 K 0.92863881467994 0.75000000000000 0.51576923916949 39.098 14 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 15 K 0.72815028376437 0.53509586473882 0.85039356611403 39.098 16 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 17 Sn 0.84013078609585 0.25000000000000 0.72952718579450 118.710 18 Sn 0.34013078609585 0.25000000000000 0.77047281420550 118.710 19 Sn 0.65986921390415 0.75000000000000 0.22952718579450 118.710 20 Sn 0.15986921390415 0.75000000000000 0.27047281420550 118.710 21 Te 0.66868093274590 0.75000000000000 0.55784386009238 127.600 22 Te 0.33131906725410 0.25000000000000 0.44215613990762 127.600 23 Te 0.33685471826455 0.75000000000000 0.38332978645447 127.600 24 Te 0.83685471826455 0.75000000000000 0.11667021354553 127.600 25 Te 0.83131906725410 0.25000000000000 0.05784386009238 127.600 26 Te 0.16868093274590 0.75000000000000 0.94215613990762 127.600 27 Te 0.66314528173545 0.25000000000000 0.61667021354553 127.600 28 Te 0.16314528173545 0.25000000000000 0.88332978645447 127.600 29 Se 0.42031298199112 0.44551339917616 0.86145991021936 78.960 30 Se 0.92031298199112 0.05448660082384 0.63854008978064 78.960 31 Se 0.07968701800888 0.94551339917616 0.36145991021936 78.960 32 Se 0.07968701800888 0.55448660082384 0.36145991021936 78.960 33 Se 0.57968701800888 0.55448660082384 0.13854008978064 78.960 34 Se 0.42031298199112 0.05448660082384 0.86145991021936 78.960 35 Se 0.57968701800888 0.94551339917616 0.13854008978064 78.960 36 Se 0.92031298199112 0.44551339917616 0.63854008978064 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.752126990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 21.374761860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.868780000000005 Atomic positions (fractional): 1 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 3 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 5 K 0.27184971623563 0.23245206763059 0.07480321694298 39.098 > 5 6 K 0.27184971623563 0.73245206763059 0.07480321694298 39.098 > 5 7 K 0.27184971623563 0.23245206763059 0.57480321694298 39.098 > 5 8 K 0.27184971623563 0.73245206763059 0.57480321694298 39.098 > 5 9 K 0.27184971623563 0.01754793236941 0.07480321694298 39.098 > 9 10 K 0.27184971623563 0.51754793236941 0.07480321694298 39.098 > 9 11 K 0.27184971623563 0.01754793236941 0.57480321694298 39.098 > 9 12 K 0.27184971623563 0.51754793236941 0.57480321694298 39.098 > 9 13 K 0.42863881467994 0.37500000000000 0.49211538041526 39.098 > 13 14 K 0.42863881467994 0.87500000000000 0.49211538041526 39.098 > 13 15 K 0.42863881467994 0.37500000000000 0.99211538041526 39.098 > 13 16 K 0.42863881467994 0.87500000000000 0.99211538041526 39.098 > 13 17 K 0.57136118532006 0.12500000000000 0.00788461958474 39.098 > 17 18 K 0.57136118532006 0.62500000000000 0.00788461958474 39.098 > 17 19 K 0.57136118532006 0.12500000000000 0.50788461958474 39.098 > 17 20 K 0.57136118532006 0.62500000000000 0.50788461958474 39.098 > 17 21 K 0.22815028376437 0.48245206763059 0.32480321694298 39.098 > 21 22 K 0.22815028376437 0.98245206763059 0.32480321694298 39.098 > 21 23 K 0.22815028376437 0.48245206763059 0.82480321694298 39.098 > 21 24 K 0.22815028376437 0.98245206763059 0.82480321694298 39.098 > 21 25 K 0.77184971623563 0.01754793236941 0.17519678305702 39.098 > 25 26 K 0.77184971623563 0.51754793236941 0.17519678305702 39.098 > 25 27 K 0.77184971623563 0.01754793236941 0.67519678305702 39.098 > 25 28 K 0.77184971623563 0.51754793236941 0.67519678305702 39.098 > 25 29 K 0.72815028376437 0.48245206763059 0.42519678305702 39.098 > 29 30 K 0.72815028376437 0.98245206763059 0.42519678305702 39.098 > 29 31 K 0.72815028376437 0.48245206763059 0.92519678305702 39.098 > 29 32 K 0.72815028376437 0.98245206763059 0.92519678305702 39.098 > 29 33 K 0.77184971623563 0.23245206763059 0.17519678305702 39.098 > 33 34 K 0.77184971623563 0.73245206763059 0.17519678305702 39.098 > 33 35 K 0.77184971623563 0.23245206763059 0.67519678305702 39.098 > 33 36 K 0.77184971623563 0.73245206763059 0.67519678305702 39.098 > 33 37 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 37 38 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 37 39 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 37 40 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 37 41 K 0.07136118532006 0.12500000000000 0.24211538041526 39.098 > 41 42 K 0.07136118532006 0.62500000000000 0.24211538041526 39.098 > 41 43 K 0.07136118532006 0.12500000000000 0.74211538041526 39.098 > 41 44 K 0.07136118532006 0.62500000000000 0.74211538041526 39.098 > 41 45 K 0.22815028376437 0.26754793236941 0.32480321694298 39.098 > 45 46 K 0.22815028376437 0.76754793236941 0.32480321694298 39.098 > 45 47 K 0.22815028376437 0.26754793236941 0.82480321694298 39.098 > 45 48 K 0.22815028376437 0.76754793236941 0.82480321694298 39.098 > 45 49 K 0.92863881467994 0.37500000000000 0.25788461958474 39.098 > 49 50 K 0.92863881467994 0.87500000000000 0.25788461958474 39.098 > 49 51 K 0.92863881467994 0.37500000000000 0.75788461958474 39.098 > 49 52 K 0.92863881467994 0.87500000000000 0.75788461958474 39.098 > 49 53 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 53 54 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 53 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 53 56 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 53 57 K 0.72815028376437 0.26754793236941 0.42519678305702 39.098 > 57 58 K 0.72815028376437 0.76754793236941 0.42519678305702 39.098 > 57 59 K 0.72815028376437 0.26754793236941 0.92519678305702 39.098 > 57 60 K 0.72815028376437 0.76754793236941 0.92519678305702 39.098 > 57 61 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 61 62 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 61 63 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 61 64 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 61 65 Sn 0.84013078609585 0.12500000000000 0.36476359289725 118.710 > 65 66 Sn 0.84013078609585 0.62500000000000 0.36476359289725 118.710 > 65 67 Sn 0.84013078609585 0.12500000000000 0.86476359289725 118.710 > 65 68 Sn 0.84013078609585 0.62500000000000 0.86476359289725 118.710 > 65 69 Sn 0.34013078609585 0.12500000000000 0.38523640710275 118.710 > 69 70 Sn 0.34013078609585 0.62500000000000 0.38523640710275 118.710 > 69 71 Sn 0.34013078609585 0.12500000000000 0.88523640710275 118.710 > 69 72 Sn 0.34013078609585 0.62500000000000 0.88523640710275 118.710 > 69 73 Sn 0.65986921390415 0.37500000000000 0.11476359289725 118.710 > 73 74 Sn 0.65986921390415 0.87500000000000 0.11476359289725 118.710 > 73 75 Sn 0.65986921390415 0.37500000000000 0.61476359289725 118.710 > 73 76 Sn 0.65986921390415 0.87500000000000 0.61476359289725 118.710 > 73 77 Sn 0.15986921390415 0.37500000000000 0.13523640710275 118.710 > 77 78 Sn 0.15986921390415 0.87500000000000 0.13523640710275 118.710 > 77 79 Sn 0.15986921390415 0.37500000000000 0.63523640710275 118.710 > 77 80 Sn 0.15986921390415 0.87500000000000 0.63523640710275 118.710 > 77 81 Te 0.66868093274590 0.37500000000000 0.27892193004619 127.600 > 81 82 Te 0.66868093274590 0.87500000000000 0.27892193004619 127.600 > 81 83 Te 0.66868093274590 0.37500000000000 0.77892193004619 127.600 > 81 84 Te 0.66868093274590 0.87500000000000 0.77892193004619 127.600 > 81 85 Te 0.33131906725410 0.12500000000000 0.22107806995381 127.600 > 85 86 Te 0.33131906725410 0.62500000000000 0.22107806995381 127.600 > 85 87 Te 0.33131906725410 0.12500000000000 0.72107806995381 127.600 > 85 88 Te 0.33131906725410 0.62500000000000 0.72107806995381 127.600 > 85 89 Te 0.33685471826455 0.37500000000000 0.19166489322723 127.600 > 89 90 Te 0.33685471826455 0.87500000000000 0.19166489322723 127.600 > 89 91 Te 0.33685471826455 0.37500000000000 0.69166489322723 127.600 > 89 92 Te 0.33685471826455 0.87500000000000 0.69166489322723 127.600 > 89 93 Te 0.83685471826455 0.37500000000000 0.05833510677277 127.600 > 93 94 Te 0.83685471826455 0.87500000000000 0.05833510677277 127.600 > 93 95 Te 0.83685471826455 0.37500000000000 0.55833510677277 127.600 > 93 96 Te 0.83685471826455 0.87500000000000 0.55833510677277 127.600 > 93 97 Te 0.83131906725410 0.12500000000000 0.02892193004619 127.600 > 97 98 Te 0.83131906725410 0.62500000000000 0.02892193004619 127.600 > 97 99 Te 0.83131906725410 0.12500000000000 0.52892193004619 127.600 > 97 100 Te 0.83131906725410 0.62500000000000 0.52892193004619 127.600 > 97 101 Te 0.16868093274590 0.37500000000000 0.47107806995381 127.600 > 101 102 Te 0.16868093274590 0.87500000000000 0.47107806995381 127.600 > 101 103 Te 0.16868093274590 0.37500000000000 0.97107806995381 127.600 > 101 104 Te 0.16868093274590 0.87500000000000 0.97107806995381 127.600 > 101 105 Te 0.66314528173545 0.12500000000000 0.30833510677277 127.600 > 105 106 Te 0.66314528173545 0.62500000000000 0.30833510677277 127.600 > 105 107 Te 0.66314528173545 0.12500000000000 0.80833510677277 127.600 > 105 108 Te 0.66314528173545 0.62500000000000 0.80833510677277 127.600 > 105 109 Te 0.16314528173545 0.12500000000000 0.44166489322723 127.600 > 109 110 Te 0.16314528173545 0.62500000000000 0.44166489322723 127.600 > 109 111 Te 0.16314528173545 0.12500000000000 0.94166489322723 127.600 > 109 112 Te 0.16314528173545 0.62500000000000 0.94166489322723 127.600 > 109 113 Se 0.42031298199112 0.22275669958808 0.43072995510968 78.960 > 113 114 Se 0.42031298199112 0.72275669958808 0.43072995510968 78.960 > 113 115 Se 0.42031298199112 0.22275669958808 0.93072995510968 78.960 > 113 116 Se 0.42031298199112 0.72275669958808 0.93072995510968 78.960 > 113 117 Se 0.92031298199112 0.02724330041192 0.31927004489032 78.960 > 117 118 Se 0.92031298199112 0.52724330041192 0.31927004489032 78.960 > 117 119 Se 0.92031298199112 0.02724330041192 0.81927004489032 78.960 > 117 120 Se 0.92031298199112 0.52724330041192 0.81927004489032 78.960 > 117 121 Se 0.07968701800888 0.47275669958808 0.18072995510968 78.960 > 121 122 Se 0.07968701800888 0.97275669958808 0.18072995510968 78.960 > 121 123 Se 0.07968701800888 0.47275669958808 0.68072995510968 78.960 > 121 124 Se 0.07968701800888 0.97275669958808 0.68072995510968 78.960 > 121 125 Se 0.07968701800888 0.27724330041192 0.18072995510968 78.960 > 125 126 Se 0.07968701800888 0.77724330041192 0.18072995510968 78.960 > 125 127 Se 0.07968701800888 0.27724330041192 0.68072995510968 78.960 > 125 128 Se 0.07968701800888 0.77724330041192 0.68072995510968 78.960 > 125 129 Se 0.57968701800888 0.27724330041192 0.06927004489032 78.960 > 129 130 Se 0.57968701800888 0.77724330041192 0.06927004489032 78.960 > 129 131 Se 0.57968701800888 0.27724330041192 0.56927004489032 78.960 > 129 132 Se 0.57968701800888 0.77724330041192 0.56927004489032 78.960 > 129 133 Se 0.42031298199112 0.02724330041192 0.43072995510968 78.960 > 133 134 Se 0.42031298199112 0.52724330041192 0.43072995510968 78.960 > 133 135 Se 0.42031298199112 0.02724330041192 0.93072995510968 78.960 > 133 136 Se 0.42031298199112 0.52724330041192 0.93072995510968 78.960 > 133 137 Se 0.57968701800888 0.47275669958808 0.06927004489032 78.960 > 137 138 Se 0.57968701800888 0.97275669958808 0.06927004489032 78.960 > 137 139 Se 0.57968701800888 0.47275669958808 0.56927004489032 78.960 > 137 140 Se 0.57968701800888 0.97275669958808 0.56927004489032 78.960 > 137 141 Se 0.92031298199112 0.22275669958808 0.31927004489032 78.960 > 141 142 Se 0.92031298199112 0.72275669958808 0.31927004489032 78.960 > 141 143 Se 0.92031298199112 0.22275669958808 0.81927004489032 78.960 > 141 144 Se 0.92031298199112 0.72275669958808 0.81927004489032 78.960 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2805662 0.0000000 0.0000000 0.0000000 4.6298143 0.0000000 0.0000000 0.0000000 4.9238163 -------------------------- Born effective charges -------------------------- 1 K 1.4031286 -0.2968037 -0.0420369 0.1157128 1.1916998 -0.3651497 -0.3035995 -0.4846798 0.9875958 2 K 0.8819461 -0.3461883 -0.0955728 -0.1543118 1.1839885 0.1887848 -0.0179305 0.0208276 1.2618988 3 K 0.8819461 0.3461883 -0.0955728 0.1543118 1.1839885 -0.1887848 -0.0179305 -0.0208276 1.2618988 4 K 1.3545070 0.0000000 0.0598035 -0.0000000 1.4007034 -0.0000000 -0.2037077 0.0000000 1.1020350 5 K 1.3545070 0.0000000 0.0598035 -0.0000000 1.4007034 -0.0000000 -0.2037077 0.0000000 1.1020350 6 K 0.8819461 0.3461883 0.0955728 0.1543118 1.1839885 0.1887848 0.0179305 0.0208276 1.2618988 7 K 0.8819461 0.3461883 0.0955728 0.1543118 1.1839885 0.1887848 0.0179305 0.0208276 1.2618988 8 K 0.8819461 0.3461883 -0.0955728 0.1543118 1.1839885 -0.1887848 -0.0179305 -0.0208276 1.2618988 9 K 0.8819461 -0.3461883 0.0955728 -0.1543118 1.1839885 -0.1887848 0.0179305 -0.0208276 1.2618988 10 K 1.4031286 -0.2968037 0.0420369 0.1157128 1.1916998 0.3651497 0.3035995 0.4846798 0.9875958 11 K 1.3545070 0.0000000 -0.0598035 -0.0000000 1.4007034 -0.0000000 0.2037077 0.0000000 1.1020350 12 K 0.8819461 -0.3461883 0.0955728 -0.1543118 1.1839885 -0.1887848 0.0179305 -0.0208276 1.2618988 13 K 1.3545070 0.0000000 -0.0598035 -0.0000000 1.4007034 -0.0000000 0.2037077 0.0000000 1.1020350 14 K 1.4031286 0.2968037 0.0420369 -0.1157128 1.1916998 -0.3651497 0.3035995 -0.4846798 0.9875958 15 K 0.8819461 -0.3461883 -0.0955728 -0.1543118 1.1839885 0.1887848 -0.0179305 0.0208276 1.2618988 16 K 1.4031286 0.2968037 -0.0420369 -0.1157128 1.1916998 0.3651497 -0.3035995 0.4846798 0.9875958 17 Sn 2.3654612 0.0000000 0.2810108 -0.0000000 2.5982402 -0.0000000 0.1546289 0.0000000 2.2935372 18 Sn 2.3654612 0.0000000 -0.2810108 -0.0000000 2.5982402 -0.0000000 -0.1546289 0.0000000 2.2935372 19 Sn 2.3654612 0.0000000 -0.2810108 -0.0000000 2.5982402 -0.0000000 -0.1546289 0.0000000 2.2935372 20 Sn 2.3654612 0.0000000 0.2810108 -0.0000000 2.5982402 -0.0000000 0.1546289 0.0000000 2.2935372 21 Te -1.4983765 0.0000000 -0.3184033 -0.0000000 -1.6270502 -0.0000000 -0.0561113 0.0000000 -2.6367117 22 Te -1.4983765 0.0000000 -0.3184033 -0.0000000 -1.6270502 -0.0000000 -0.0561113 0.0000000 -2.6367117 23 Te -2.2127104 0.0000000 -0.4952408 -0.0000000 -1.5097606 -0.0000000 -0.1848401 0.0000000 -1.5205798 24 Te -2.2127104 0.0000000 0.4952408 -0.0000000 -1.5097606 -0.0000000 0.1848401 0.0000000 -1.5205798 25 Te -1.4983765 0.0000000 0.3184033 -0.0000000 -1.6270502 -0.0000000 0.0561113 0.0000000 -2.6367117 26 Te -1.4983765 0.0000000 0.3184033 -0.0000000 -1.6270502 -0.0000000 0.0561113 0.0000000 -2.6367117 27 Te -2.2127104 0.0000000 -0.4952408 -0.0000000 -1.5097606 -0.0000000 -0.1848401 0.0000000 -1.5205798 28 Te -2.2127104 0.0000000 0.4952408 -0.0000000 -1.5097606 -0.0000000 0.1848401 0.0000000 -1.5205798 29 Se -1.5879510 -0.3019193 0.0696971 -0.2606889 -2.2109048 -0.2230207 0.1572009 -0.2846110 -1.3748371 30 Se -1.5879510 0.3019193 -0.0696971 0.2606889 -2.2109048 -0.2230207 -0.1572009 -0.2846110 -1.3748371 31 Se -1.5879510 0.3019193 -0.0696971 0.2606889 -2.2109048 -0.2230207 -0.1572009 -0.2846110 -1.3748371 32 Se -1.5879510 -0.3019193 -0.0696971 -0.2606889 -2.2109048 0.2230207 -0.1572009 0.2846110 -1.3748371 33 Se -1.5879510 -0.3019193 0.0696971 -0.2606889 -2.2109048 -0.2230207 0.1572009 -0.2846110 -1.3748371 34 Se -1.5879510 0.3019193 0.0696971 0.2606889 -2.2109048 0.2230207 0.1572009 0.2846110 -1.3748371 35 Se -1.5879510 0.3019193 0.0696971 0.2606889 -2.2109048 0.2230207 0.1572009 0.2846110 -1.3748371 36 Se -1.5879510 -0.3019193 -0.0696971 -0.2606889 -2.2109048 0.2230207 -0.1572009 0.2846110 -1.3748371 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) 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 ... [ 3 5 6 ] 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: 0.38, Number of G-points: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 24 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 0.765 ( 0.000 0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.600 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 5.204 ( 0.000 0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 0.000) 0.000 6.575 ( 0.000 0.000 0.000) 0.000 6.713 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.287 ( 0.000 0.000 0.000) 0.000 7.326 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 14.040 0.000 0.000) 14.040 0.371 ( 15.638 0.000 0.000) 15.638 0.457 ( 17.448 0.000 0.000) 17.448 0.630 ( -9.681 0.000 0.000) 9.681 0.686 ( -11.595 0.000 0.000) 11.595 0.801 ( -10.537 0.000 0.000) 10.537 1.009 ( 2.207 0.000 0.000) 2.207 1.010 ( 1.396 0.000 0.000) 1.396 1.090 ( -0.071 0.000 0.000) 0.071 1.125 ( -4.050 0.000 0.000) 4.050 1.216 ( 3.082 0.000 0.000) 3.082 1.234 ( 0.818 0.000 0.000) 0.818 1.261 ( -0.772 0.000 0.000) 0.772 1.304 ( -4.893 0.000 0.000) 4.893 1.321 ( 3.978 0.000 0.000) 3.978 1.330 ( 3.880 0.000 0.000) 3.880 1.390 ( -2.097 0.000 0.000) 2.097 1.411 ( -2.937 0.000 0.000) 2.937 1.478 ( 3.225 0.000 0.000) 3.225 1.494 ( 3.563 0.000 0.000) 3.563 1.532 ( 0.587 0.000 0.000) 0.587 1.572 ( -2.326 0.000 0.000) 2.326 1.648 ( -0.009 0.000 0.000) 0.009 1.649 ( -0.119 0.000 0.000) 0.119 1.716 ( 1.193 0.000 0.000) 1.193 1.724 ( 0.320 0.000 0.000) 0.320 1.747 ( -1.370 0.000 0.000) 1.370 1.759 ( -3.249 0.000 0.000) 3.249 1.876 ( 1.183 0.000 0.000) 1.183 1.908 ( 3.632 0.000 0.000) 3.632 1.984 ( 1.361 0.000 0.000) 1.361 1.985 ( -5.260 0.000 0.000) 5.260 2.027 ( -2.155 0.000 0.000) 2.155 2.028 ( -4.113 0.000 0.000) 4.113 2.171 ( 1.135 0.000 0.000) 1.135 2.190 ( -0.232 0.000 0.000) 0.232 2.192 ( 1.481 0.000 0.000) 1.481 2.221 ( 3.872 0.000 0.000) 3.872 2.223 ( -0.632 0.000 0.000) 0.632 2.271 ( 2.638 0.000 0.000) 2.638 2.321 ( -1.287 0.000 0.000) 1.287 2.325 ( -4.597 0.000 0.000) 4.597 2.423 ( 6.459 0.000 0.000) 6.459 2.433 ( 1.620 0.000 0.000) 1.620 2.449 ( 4.022 0.000 0.000) 4.022 2.471 ( -0.349 0.000 0.000) 0.349 2.489 ( -0.381 0.000 0.000) 0.381 2.504 ( -1.580 0.000 0.000) 1.580 2.515 ( 1.002 0.000 0.000) 1.002 2.541 ( -0.615 0.000 0.000) 0.615 2.553 ( -2.122 0.000 0.000) 2.122 2.562 ( 0.687 0.000 0.000) 0.687 2.584 ( -3.696 0.000 0.000) 3.696 2.593 ( -2.292 0.000 0.000) 2.292 2.626 ( 0.850 0.000 0.000) 0.850 2.659 ( -1.876 0.000 0.000) 1.876 2.678 ( 3.031 0.000 0.000) 3.031 2.755 ( -3.313 0.000 0.000) 3.313 2.836 ( 1.423 0.000 0.000) 1.423 2.854 ( 3.014 0.000 0.000) 3.014 2.868 ( -1.113 0.000 0.000) 1.113 2.893 ( -0.246 0.000 0.000) 0.246 3.003 ( -0.161 0.000 0.000) 0.161 3.009 ( -0.682 0.000 0.000) 0.682 3.070 ( 1.605 0.000 0.000) 1.605 3.130 ( -2.410 0.000 0.000) 2.410 3.163 ( 1.618 0.000 0.000) 1.618 3.173 ( -1.080 0.000 0.000) 1.080 3.178 ( -0.902 0.000 0.000) 0.902 3.203 ( -1.626 0.000 0.000) 1.626 3.293 ( 2.306 0.000 0.000) 2.306 3.336 ( 3.046 0.000 0.000) 3.046 3.337 ( 1.187 0.000 0.000) 1.187 3.345 ( -0.977 0.000 0.000) 0.977 3.391 ( 0.547 0.000 0.000) 0.547 3.399 ( 0.455 0.000 0.000) 0.455 3.433 ( -1.301 0.000 0.000) 1.301 3.480 ( 2.794 0.000 0.000) 2.794 3.484 ( -4.338 0.000 0.000) 4.338 3.517 ( 5.009 0.000 0.000) 5.009 3.564 ( -4.983 0.000 0.000) 4.983 3.640 ( -4.556 0.000 0.000) 4.556 3.760 ( 0.517 0.000 0.000) 0.517 3.761 ( 0.520 0.000 0.000) 0.520 3.840 ( 5.254 0.000 0.000) 5.254 3.937 ( -3.283 0.000 0.000) 3.283 3.985 ( 3.002 0.000 0.000) 3.002 4.016 ( 0.577 0.000 0.000) 0.577 4.025 ( -0.046 0.000 0.000) 0.046 4.059 ( -3.187 0.000 0.000) 3.187 4.180 ( 2.295 0.000 0.000) 2.295 4.231 ( -1.942 0.000 0.000) 1.942 4.594 ( 0.148 0.000 0.000) 0.148 4.598 ( -0.167 0.000 0.000) 0.167 4.640 ( 0.885 0.000 0.000) 0.885 4.657 ( -0.515 0.000 0.000) 0.515 5.233 ( 2.308 0.000 0.000) 2.308 5.290 ( -2.300 0.000 0.000) 2.300 5.431 ( 0.254 0.000 0.000) 0.254 5.435 ( -0.145 0.000 0.000) 0.145 6.553 ( 0.489 0.000 0.000) 0.489 6.567 ( -0.623 0.000 0.000) 0.623 6.759 ( 1.605 0.000 0.000) 1.605 6.799 ( -1.603 0.000 0.000) 1.603 7.111 ( 0.437 0.000 0.000) 0.437 7.123 ( -0.556 0.000 0.000) 0.556 7.297 ( 0.810 0.000 0.000) 0.810 7.317 ( -0.747 0.000 0.000) 0.747 ======================= Grid point 3 (3/24) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 0.000 16.542 0.000) 16.542 0.315 ( 0.000 16.765 0.000) 16.765 0.510 ( 0.000 26.189 0.000) 26.189 0.790 ( 0.000 2.765 0.000) 2.765 0.842 ( 0.000 -4.134 0.000) 4.134 0.850 ( 0.000 -7.984 0.000) 7.984 0.927 ( 0.000 -1.126 0.000) 1.126 0.942 ( 0.000 5.105 0.000) 5.105 1.098 ( 0.000 1.430 0.000) 1.430 1.115 ( 0.000 -7.456 0.000) 7.456 1.124 ( 0.000 -9.894 0.000) 9.894 1.231 ( 0.000 -1.931 0.000) 1.931 1.236 ( 0.000 -0.353 0.000) 0.353 1.249 ( 0.000 5.444 0.000) 5.444 1.314 ( 0.000 -3.772 0.000) 3.772 1.420 ( 0.000 8.619 0.000) 8.619 1.429 ( 0.000 2.111 0.000) 2.111 1.445 ( 0.000 -2.035 0.000) 2.035 1.463 ( 0.000 1.433 0.000) 1.433 1.506 ( 0.000 2.047 0.000) 2.047 1.533 ( 0.000 -5.308 0.000) 5.308 1.544 ( 0.000 7.148 0.000) 7.148 1.651 ( 0.000 0.098 0.000) 0.098 1.670 ( 0.000 0.536 0.000) 0.536 1.690 ( 0.000 0.324 0.000) 0.324 1.702 ( 0.000 -1.609 0.000) 1.609 1.747 ( 0.000 -1.763 0.000) 1.763 1.749 ( 0.000 -6.498 0.000) 6.498 1.909 ( 0.000 2.571 0.000) 2.571 1.937 ( 0.000 6.613 0.000) 6.613 1.967 ( 0.000 -0.222 0.000) 0.222 2.045 ( 0.000 -0.887 0.000) 0.887 2.052 ( 0.000 -2.581 0.000) 2.581 2.069 ( 0.000 -1.711 0.000) 1.711 2.096 ( 0.000 -3.684 0.000) 3.684 2.121 ( 0.000 2.748 0.000) 2.748 2.154 ( 0.000 -2.100 0.000) 2.100 2.166 ( 0.000 -0.762 0.000) 0.762 2.226 ( 0.000 1.457 0.000) 1.457 2.258 ( 0.000 -0.560 0.000) 0.560 2.297 ( 0.000 3.617 0.000) 3.617 2.321 ( 0.000 -5.613 0.000) 5.613 2.352 ( 0.000 0.256 0.000) 0.256 2.377 ( 0.000 1.580 0.000) 1.580 2.420 ( 0.000 1.333 0.000) 1.333 2.463 ( 0.000 -0.461 0.000) 0.461 2.485 ( 0.000 1.421 0.000) 1.421 2.518 ( 0.000 -2.368 0.000) 2.368 2.525 ( 0.000 1.725 0.000) 1.725 2.558 ( 0.000 2.038 0.000) 2.038 2.568 ( 0.000 -1.020 0.000) 1.020 2.597 ( 0.000 1.589 0.000) 1.589 2.602 ( 0.000 1.306 0.000) 1.306 2.622 ( 0.000 0.109 0.000) 0.109 2.629 ( 0.000 -0.071 0.000) 0.071 2.629 ( 0.000 0.286 0.000) 0.286 2.686 ( 0.000 -0.254 0.000) 0.254 2.725 ( 0.000 -4.014 0.000) 4.014 2.774 ( 0.000 -1.658 0.000) 1.658 2.841 ( 0.000 -4.352 0.000) 4.352 2.931 ( 0.000 6.160 0.000) 6.160 3.004 ( 0.000 -0.209 0.000) 0.209 3.020 ( 0.000 0.034 0.000) 0.034 3.051 ( 0.000 -0.421 0.000) 0.421 3.066 ( 0.000 2.998 0.000) 2.998 3.116 ( 0.000 -2.901 0.000) 2.901 3.146 ( 0.000 0.471 0.000) 0.471 3.175 ( 0.000 -0.819 0.000) 0.819 3.206 ( 0.000 1.183 0.000) 1.183 3.252 ( 0.000 -1.329 0.000) 1.329 3.260 ( 0.000 -2.031 0.000) 2.031 3.303 ( 0.000 -0.412 0.000) 0.412 3.306 ( 0.000 0.930 0.000) 0.930 3.365 ( 0.000 1.218 0.000) 1.218 3.367 ( 0.000 -1.220 0.000) 1.220 3.398 ( 0.000 -0.884 0.000) 0.884 3.427 ( 0.000 -1.187 0.000) 1.187 3.442 ( 0.000 3.188 0.000) 3.188 3.508 ( 0.000 -2.525 0.000) 2.525 3.551 ( 0.000 4.360 0.000) 4.360 3.632 ( 0.000 -2.209 0.000) 2.209 3.691 ( 0.000 0.278 0.000) 0.278 3.695 ( 0.000 -0.135 0.000) 0.135 3.735 ( 0.000 -1.508 0.000) 1.508 3.909 ( 0.000 0.174 0.000) 0.174 3.929 ( 0.000 -0.205 0.000) 0.205 3.985 ( 0.000 0.535 0.000) 0.535 4.016 ( 0.000 -0.419 0.000) 0.419 4.066 ( 0.000 2.153 0.000) 2.153 4.108 ( 0.000 -0.569 0.000) 0.569 4.125 ( 0.000 -1.124 0.000) 1.124 4.275 ( 0.000 -3.697 0.000) 3.697 4.586 ( 0.000 1.112 0.000) 1.112 4.605 ( 0.000 1.015 0.000) 1.015 4.616 ( 0.000 1.486 0.000) 1.486 4.637 ( 0.000 0.846 0.000) 0.846 5.216 ( 0.000 1.214 0.000) 1.214 5.326 ( 0.000 0.755 0.000) 0.755 5.343 ( 0.000 -1.928 0.000) 1.928 5.413 ( 0.000 -1.326 0.000) 1.326 6.551 ( 0.000 0.515 0.000) 0.515 6.579 ( 0.000 0.455 0.000) 0.455 6.681 ( 0.000 -2.986 0.000) 2.986 6.698 ( 0.000 -3.498 0.000) 3.498 7.159 ( 0.000 4.687 0.000) 4.687 7.311 ( 0.000 2.310 0.000) 2.310 7.324 ( 0.000 -0.377 0.000) 0.377 7.444 ( 0.000 -1.244 0.000) 1.244 ======================= Grid point 4 (4/24) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 8.605 7.049 0.000) 11.124 0.448 ( 8.923 10.386 0.000) 13.693 0.629 ( -11.000 -1.629 0.000) 11.120 0.682 ( -8.300 5.573 0.000) 9.997 0.733 ( 12.431 18.767 0.000) 22.511 0.929 ( -0.705 3.096 0.000) 3.175 0.943 ( 0.255 -1.342 0.000) 1.366 0.985 ( 3.109 -3.247 0.000) 4.496 1.029 ( -4.086 -6.097 0.000) 7.340 1.066 ( -3.577 -4.253 0.000) 5.557 1.165 ( 2.251 -3.640 0.000) 4.279 1.212 ( -1.778 -1.936 0.000) 2.628 1.271 ( 1.914 -3.279 0.000) 3.796 1.272 ( 1.470 1.612 0.000) 2.182 1.343 ( 1.201 -0.665 0.000) 1.372 1.373 ( -2.205 4.634 0.000) 5.132 1.425 ( 0.952 7.558 0.000) 7.618 1.454 ( -1.156 3.216 0.000) 3.417 1.460 ( 1.740 -4.195 0.000) 4.542 1.509 ( -1.960 -5.538 0.000) 5.874 1.550 ( 0.626 5.203 0.000) 5.241 1.553 ( 1.545 1.347 0.000) 2.050 1.637 ( 0.148 -0.445 0.000) 0.470 1.658 ( -1.209 0.240 0.000) 1.232 1.698 ( 0.382 -1.037 0.000) 1.105 1.718 ( -1.522 -2.634 0.000) 3.042 1.725 ( 1.127 -0.514 0.000) 1.239 1.748 ( -0.778 -1.900 0.000) 2.053 1.900 ( 0.586 2.205 0.000) 2.281 1.947 ( 1.261 2.369 0.000) 2.683 1.974 ( -4.048 -0.413 0.000) 4.069 2.001 ( -2.434 -1.852 0.000) 3.059 2.001 ( 1.348 1.118 0.000) 1.751 2.052 ( -2.357 1.252 0.000) 2.669 2.129 ( -0.001 -3.014 0.000) 3.014 2.132 ( 0.877 -3.923 0.000) 4.020 2.183 ( 1.229 0.839 0.000) 1.487 2.207 ( 1.380 -0.598 0.000) 1.504 2.228 ( 4.401 -3.073 0.000) 5.367 2.286 ( -2.562 -3.418 0.000) 4.272 2.293 ( 0.064 1.593 0.000) 1.594 2.296 ( 0.244 -0.302 0.000) 0.388 2.409 ( 1.664 -4.161 0.000) 4.482 2.443 ( 2.516 0.985 0.000) 2.702 2.463 ( 2.269 0.618 0.000) 2.351 2.477 ( -1.299 -0.240 0.000) 1.321 2.478 ( 2.441 2.455 0.000) 3.462 2.489 ( -0.555 1.699 0.000) 1.787 2.541 ( 1.149 -0.268 0.000) 1.180 2.567 ( -1.867 0.601 0.000) 1.961 2.567 ( 0.445 0.598 0.000) 0.746 2.570 ( 0.904 2.568 0.000) 2.722 2.580 ( -1.959 0.115 0.000) 1.962 2.619 ( -2.518 1.913 0.000) 3.162 2.622 ( 0.366 -0.330 0.000) 0.493 2.644 ( 3.313 -0.861 0.000) 3.424 2.654 ( -1.700 -0.248 0.000) 1.718 2.726 ( -2.995 -2.237 0.000) 3.738 2.797 ( 3.245 -2.145 0.000) 3.890 2.844 ( -0.378 -3.827 0.000) 3.846 2.918 ( 0.060 4.165 0.000) 4.165 2.964 ( -4.404 5.288 0.000) 6.882 3.004 ( -0.021 0.190 0.000) 0.192 3.012 ( -0.684 0.553 0.000) 0.879 3.061 ( 1.199 -0.794 0.000) 1.438 3.107 ( -1.459 -2.276 0.000) 2.704 3.157 ( -0.264 -0.855 0.000) 0.895 3.162 ( -2.192 -0.835 0.000) 2.345 3.176 ( 1.111 0.034 0.000) 1.111 3.217 ( -1.770 0.517 0.000) 1.844 3.274 ( 2.121 -1.835 0.000) 2.805 3.315 ( -0.549 -1.820 0.000) 1.901 3.342 ( 2.544 0.673 0.000) 2.632 3.367 ( -0.235 1.409 0.000) 1.428 3.391 ( 1.381 -1.423 0.000) 1.983 3.414 ( -0.921 2.068 0.000) 2.264 3.420 ( 0.494 0.743 0.000) 0.892 3.476 ( -3.048 -0.303 0.000) 3.063 3.497 ( 5.935 -0.479 0.000) 5.954 3.555 ( 0.922 4.252 0.000) 4.351 3.584 ( -3.314 0.804 0.000) 3.410 3.641 ( -4.560 0.373 0.000) 4.575 3.735 ( 1.491 -1.788 0.000) 2.329 3.743 ( 0.381 -1.823 0.000) 1.862 3.881 ( 1.562 2.685 0.000) 3.106 3.946 ( -2.886 0.830 0.000) 3.003 3.965 ( 2.542 -1.354 0.000) 2.880 4.013 ( -1.014 -1.072 0.000) 1.476 4.047 ( 0.050 2.359 0.000) 2.360 4.067 ( -1.832 0.759 0.000) 1.983 4.164 ( 2.075 -1.712 0.000) 2.691 4.216 ( -2.568 -1.911 0.000) 3.201 4.606 ( 0.339 1.130 0.000) 1.180 4.613 ( -0.253 1.421 0.000) 1.443 4.646 ( 1.025 -0.442 0.000) 1.116 4.646 ( 0.629 0.438 0.000) 0.766 5.244 ( 2.252 1.130 0.000) 2.520 5.299 ( -2.200 0.924 0.000) 2.387 5.392 ( 1.714 -3.428 0.000) 3.833 5.411 ( -0.295 -1.889 0.000) 1.911 6.556 ( 0.502 0.471 0.000) 0.688 6.571 ( -0.640 0.471 0.000) 0.794 6.706 ( 0.485 -4.324 0.000) 4.351 6.707 ( 0.723 -5.464 0.000) 5.511 7.177 ( 1.759 5.380 0.000) 5.660 7.258 ( -6.138 7.015 0.000) 9.322 7.317 ( -0.416 1.964 0.000) 2.008 7.320 ( -0.271 0.149 0.000) 0.309 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.000 15.590 0.000) 15.590 0.621 ( 0.000 15.404 0.000) 15.404 0.738 ( 0.000 -3.266 0.000) 3.266 0.753 ( 0.000 -2.935 0.000) 2.935 0.817 ( 0.000 3.120 0.000) 3.120 0.890 ( 0.000 -2.735 0.000) 2.735 0.902 ( 0.000 -12.412 0.000) 12.412 0.911 ( 0.000 -13.453 0.000) 13.453 1.005 ( 0.000 21.842 0.000) 21.842 1.075 ( 0.000 7.476 0.000) 7.476 1.141 ( 0.000 2.887 0.000) 2.887 1.192 ( 0.000 -2.368 0.000) 2.368 1.199 ( 0.000 -5.736 0.000) 5.736 1.265 ( 0.000 3.180 0.000) 3.180 1.340 ( 0.000 -3.478 0.000) 3.478 1.355 ( 0.000 -13.353 0.000) 13.353 1.426 ( 0.000 6.634 0.000) 6.634 1.487 ( 0.000 1.886 0.000) 1.886 1.497 ( 0.000 2.481 0.000) 2.481 1.529 ( 0.000 -0.133 0.000) 0.133 1.557 ( 0.000 -5.513 0.000) 5.513 1.570 ( 0.000 -7.435 0.000) 7.435 1.610 ( 0.000 8.612 0.000) 8.612 1.684 ( 0.000 1.718 0.000) 1.718 1.694 ( 0.000 0.308 0.000) 0.308 1.700 ( 0.000 0.144 0.000) 0.144 1.701 ( 0.000 0.298 0.000) 0.298 1.714 ( 0.000 -1.328 0.000) 1.328 1.958 ( 0.000 -0.367 0.000) 0.367 1.968 ( 0.000 3.517 0.000) 3.517 1.979 ( 0.000 -2.199 0.000) 2.199 2.031 ( 0.000 -2.740 0.000) 2.740 2.031 ( 0.000 -0.378 0.000) 0.378 2.040 ( 0.000 -1.707 0.000) 1.707 2.071 ( 0.000 4.268 0.000) 4.268 2.113 ( 0.000 -1.533 0.000) 1.533 2.162 ( 0.000 0.481 0.000) 0.481 2.186 ( 0.000 3.803 0.000) 3.803 2.217 ( 0.000 -4.859 0.000) 4.859 2.242 ( 0.000 -1.648 0.000) 1.648 2.259 ( 0.000 1.874 0.000) 1.874 2.303 ( 0.000 -3.160 0.000) 3.160 2.358 ( 0.000 3.051 0.000) 3.051 2.398 ( 0.000 -0.490 0.000) 0.490 2.456 ( 0.000 0.574 0.000) 0.574 2.478 ( 0.000 -1.733 0.000) 1.733 2.491 ( 0.000 3.310 0.000) 3.310 2.520 ( 0.000 1.634 0.000) 1.634 2.534 ( 0.000 -0.280 0.000) 0.280 2.538 ( 0.000 -1.954 0.000) 1.954 2.581 ( 0.000 1.097 0.000) 1.097 2.609 ( 0.000 -1.468 0.000) 1.468 2.612 ( 0.000 0.707 0.000) 0.707 2.632 ( 0.000 -0.232 0.000) 0.232 2.655 ( 0.000 1.006 0.000) 1.006 2.660 ( 0.000 4.430 0.000) 4.430 2.665 ( 0.000 -1.860 0.000) 1.860 2.689 ( 0.000 1.388 0.000) 1.388 2.734 ( 0.000 -2.587 0.000) 2.587 2.750 ( 0.000 -5.046 0.000) 5.046 3.003 ( 0.000 0.131 0.000) 0.131 3.007 ( 0.000 0.454 0.000) 0.454 3.027 ( 0.000 0.957 0.000) 0.957 3.061 ( 0.000 -2.566 0.000) 2.566 3.073 ( 0.000 4.073 0.000) 4.073 3.129 ( 0.000 3.589 0.000) 3.589 3.145 ( 0.000 -2.693 0.000) 2.693 3.169 ( 0.000 1.992 0.000) 1.992 3.193 ( 0.000 -2.838 0.000) 2.838 3.214 ( 0.000 -2.623 0.000) 2.623 3.254 ( 0.000 1.687 0.000) 1.687 3.285 ( 0.000 -1.420 0.000) 1.420 3.325 ( 0.000 1.001 0.000) 1.001 3.343 ( 0.000 -1.092 0.000) 1.092 3.389 ( 0.000 -0.076 0.000) 0.076 3.400 ( 0.000 2.377 0.000) 2.377 3.401 ( 0.000 -1.333 0.000) 1.333 3.452 ( 0.000 -3.135 0.000) 3.135 3.512 ( 0.000 3.981 0.000) 3.981 3.581 ( 0.000 -3.234 0.000) 3.234 3.633 ( 0.000 4.023 0.000) 4.023 3.692 ( 0.000 -0.037 0.000) 0.037 3.693 ( 0.000 -0.093 0.000) 0.093 3.696 ( 0.000 -2.680 0.000) 2.680 3.915 ( 0.000 0.439 0.000) 0.439 3.923 ( 0.000 -0.414 0.000) 0.414 3.998 ( 0.000 0.747 0.000) 0.747 4.009 ( 0.000 -0.410 0.000) 0.410 4.098 ( 0.000 -0.324 0.000) 0.324 4.103 ( 0.000 -0.947 0.000) 0.947 4.120 ( 0.000 3.508 0.000) 3.508 4.195 ( 0.000 -4.394 0.000) 4.394 4.608 ( 0.000 1.009 0.000) 1.009 4.617 ( 0.000 0.128 0.000) 0.128 4.643 ( 0.000 1.089 0.000) 1.089 4.650 ( 0.000 0.327 0.000) 0.327 5.249 ( 0.000 2.282 0.000) 2.282 5.297 ( 0.000 -2.728 0.000) 2.728 5.348 ( 0.000 1.549 0.000) 1.549 5.382 ( 0.000 -1.901 0.000) 1.901 6.572 ( 0.000 1.774 0.000) 1.774 6.596 ( 0.000 1.417 0.000) 1.417 6.619 ( 0.000 -3.208 0.000) 3.208 6.635 ( 0.000 -2.859 0.000) 2.859 7.247 ( 0.000 4.150 0.000) 4.150 7.304 ( 0.000 -1.933 0.000) 1.933 7.362 ( 0.000 2.834 0.000) 2.834 7.410 ( 0.000 -2.269 0.000) 2.269 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -0.777 13.225 0.000) 13.248 0.621 ( -3.566 6.525 0.000) 7.436 0.711 ( 3.286 10.974 0.000) 11.455 0.767 ( 0.884 -9.081 0.000) 9.124 0.799 ( -2.472 -0.673 0.000) 2.562 0.825 ( -3.927 -4.278 0.000) 5.807 0.924 ( 0.925 -9.813 0.000) 9.856 0.933 ( 0.457 -5.260 0.000) 5.280 1.085 ( 4.393 15.893 0.000) 16.489 1.111 ( 1.469 6.716 0.000) 6.875 1.150 ( 1.632 2.278 0.000) 2.802 1.185 ( -1.186 -1.652 0.000) 2.034 1.204 ( 1.257 -3.321 0.000) 3.551 1.254 ( -1.618 1.015 0.000) 1.910 1.341 ( 0.591 -6.121 0.000) 6.150 1.358 ( -0.259 -10.169 0.000) 10.173 1.447 ( 1.423 6.737 0.000) 6.886 1.475 ( -1.047 4.869 0.000) 4.981 1.520 ( 2.349 4.129 0.000) 4.750 1.550 ( 1.295 -2.278 0.000) 2.620 1.562 ( -0.010 -4.046 0.000) 4.046 1.583 ( -2.117 7.712 0.000) 7.997 1.623 ( 3.696 -6.138 0.000) 7.165 1.656 ( -0.767 1.912 0.000) 2.060 1.674 ( -1.780 1.030 0.000) 2.057 1.688 ( -1.608 -0.941 0.000) 1.863 1.703 ( 0.114 -1.729 0.000) 1.733 1.707 ( -0.367 -1.991 0.000) 2.025 1.942 ( -1.681 2.093 0.000) 2.684 1.944 ( -1.094 -0.833 0.000) 1.375 1.960 ( -1.226 -1.844 0.000) 2.214 1.975 ( -2.163 -1.087 0.000) 2.421 2.041 ( 0.099 2.741 0.000) 2.743 2.056 ( 0.451 -0.016 0.000) 0.451 2.082 ( -0.663 -1.787 0.000) 1.906 2.083 ( 0.615 -1.763 0.000) 1.867 2.199 ( 1.941 1.005 0.000) 2.185 2.212 ( 2.019 0.442 0.000) 2.067 2.225 ( 0.082 1.909 0.000) 1.910 2.228 ( -0.156 -2.073 0.000) 2.079 2.263 ( 0.787 -1.430 0.000) 1.632 2.318 ( 2.328 -4.621 0.000) 5.175 2.324 ( -3.006 2.905 0.000) 4.180 2.405 ( -3.001 -4.802 0.000) 5.662 2.504 ( 2.429 2.645 0.000) 3.591 2.514 ( 2.287 1.893 0.000) 2.969 2.522 ( 0.705 2.922 0.000) 3.006 2.531 ( 2.206 -0.215 0.000) 2.216 2.534 ( 0.868 2.058 0.000) 2.234 2.557 ( 1.569 -0.669 0.000) 1.706 2.567 ( -1.830 0.058 0.000) 1.831 2.587 ( -1.750 -0.442 0.000) 1.805 2.604 ( 1.936 -0.427 0.000) 1.983 2.608 ( -0.351 -0.926 0.000) 0.990 2.630 ( -2.630 0.068 0.000) 2.631 2.648 ( -1.453 -1.450 0.000) 2.053 2.676 ( 1.671 4.211 0.000) 4.530 2.714 ( -0.413 1.759 0.000) 1.807 2.757 ( 1.488 -2.272 0.000) 2.716 2.762 ( 0.754 -4.652 0.000) 4.713 2.979 ( -0.220 1.968 0.000) 1.981 3.005 ( 0.307 -0.779 0.000) 0.837 3.017 ( -1.570 1.362 0.000) 2.078 3.044 ( -2.736 -0.130 0.000) 2.739 3.066 ( -0.304 2.337 0.000) 2.356 3.075 ( -1.437 1.555 0.000) 2.117 3.122 ( -1.185 -2.733 0.000) 2.979 3.129 ( -2.882 -2.656 0.000) 3.919 3.192 ( 1.857 1.687 0.000) 2.509 3.232 ( 1.806 -2.401 0.000) 3.004 3.236 ( -1.615 1.743 0.000) 2.376 3.276 ( -1.426 -2.282 0.000) 2.691 3.355 ( 1.913 0.600 0.000) 2.005 3.368 ( 1.773 -0.894 0.000) 1.986 3.391 ( -1.070 1.275 0.000) 1.664 3.417 ( -2.287 -1.346 0.000) 2.654 3.445 ( 3.618 1.684 0.000) 3.990 3.477 ( 5.692 -1.516 0.000) 5.891 3.512 ( -1.267 3.398 0.000) 3.627 3.569 ( -1.718 -2.286 0.000) 2.859 3.635 ( 0.233 3.887 0.000) 3.894 3.663 ( -2.303 1.792 0.000) 2.918 3.698 ( 0.183 -2.889 0.000) 2.895 3.700 ( 0.188 -1.990 0.000) 1.999 3.919 ( 1.114 1.468 0.000) 1.842 3.942 ( 1.872 -1.128 0.000) 2.185 3.966 ( -2.304 1.260 0.000) 2.626 3.990 ( -1.828 -1.280 0.000) 2.231 4.088 ( -0.092 1.521 0.000) 1.524 4.098 ( -1.040 3.159 0.000) 3.326 4.124 ( 1.273 -2.235 0.000) 2.573 4.162 ( -2.026 -3.471 0.000) 4.019 4.628 ( 0.871 1.056 0.000) 1.369 4.641 ( -0.256 1.272 0.000) 1.297 4.641 ( 1.319 -0.305 0.000) 1.353 4.653 ( 0.045 -0.042 0.000) 0.062 5.276 ( 2.124 2.333 0.000) 3.155 5.326 ( -1.859 1.926 0.000) 2.677 5.329 ( 2.088 -3.199 0.000) 3.820 5.368 ( -1.213 -2.489 0.000) 2.769 6.576 ( 0.421 1.758 0.000) 1.808 6.588 ( -0.554 1.548 0.000) 1.644 6.625 ( 0.375 -3.461 0.000) 3.482 6.632 ( -0.256 -3.192 0.000) 3.202 7.267 ( 1.891 3.747 0.000) 4.197 7.312 ( 0.826 -1.208 0.000) 1.463 7.332 ( -2.883 2.036 0.000) 3.530 7.348 ( -2.959 0.482 0.000) 2.998 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 0.000 0.000 14.015) 14.015 0.332 ( 0.000 0.000 16.435) 16.435 0.441 ( 0.000 0.000 19.354) 19.354 0.796 ( 0.000 0.000 2.067) 2.067 0.865 ( 0.000 0.000 -6.528) 6.528 0.869 ( 0.000 0.000 2.721) 2.721 0.929 ( 0.000 0.000 -0.463) 0.463 0.972 ( 0.000 0.000 3.738) 3.738 1.089 ( 0.000 0.000 -0.981) 0.981 1.148 ( 0.000 0.000 -2.162) 2.162 1.154 ( 0.000 0.000 -6.625) 6.625 1.200 ( 0.000 0.000 -2.653) 2.653 1.263 ( 0.000 0.000 4.116) 4.116 1.284 ( 0.000 0.000 1.030) 1.030 1.333 ( 0.000 0.000 -5.843) 5.843 1.356 ( 0.000 0.000 5.122) 5.122 1.394 ( 0.000 0.000 -3.186) 3.186 1.414 ( 0.000 0.000 1.045) 1.045 1.463 ( 0.000 0.000 -0.928) 0.928 1.465 ( 0.000 0.000 1.214) 1.214 1.489 ( 0.000 0.000 0.675) 0.675 1.538 ( 0.000 0.000 -6.415) 6.415 1.628 ( 0.000 0.000 -1.639) 1.639 1.633 ( 0.000 0.000 -1.377) 1.377 1.666 ( 0.000 0.000 -2.597) 2.597 1.684 ( 0.000 0.000 -3.437) 3.437 1.700 ( 0.000 0.000 -0.151) 0.151 1.739 ( 0.000 0.000 -2.373) 2.373 1.881 ( 0.000 0.000 0.280) 0.280 1.990 ( 0.000 0.000 2.912) 2.912 2.011 ( 0.000 0.000 1.110) 1.110 2.042 ( 0.000 0.000 -2.560) 2.560 2.053 ( 0.000 0.000 1.511) 1.511 2.068 ( 0.000 0.000 -1.016) 1.016 2.072 ( 0.000 0.000 -1.514) 1.514 2.178 ( 0.000 0.000 3.328) 3.328 2.183 ( 0.000 0.000 0.080) 0.080 2.228 ( 0.000 0.000 3.723) 3.723 2.264 ( 0.000 0.000 1.304) 1.304 2.272 ( 0.000 0.000 5.594) 5.594 2.307 ( 0.000 0.000 1.812) 1.812 2.322 ( 0.000 0.000 2.781) 2.781 2.333 ( 0.000 0.000 -1.274) 1.274 2.384 ( 0.000 0.000 -3.158) 3.158 2.432 ( 0.000 0.000 -5.502) 5.502 2.448 ( 0.000 0.000 1.131) 1.131 2.450 ( 0.000 0.000 -2.681) 2.681 2.455 ( 0.000 0.000 3.441) 3.441 2.495 ( 0.000 0.000 -3.250) 3.250 2.553 ( 0.000 0.000 0.516) 0.516 2.559 ( 0.000 0.000 1.630) 1.630 2.586 ( 0.000 0.000 -0.435) 0.435 2.604 ( 0.000 0.000 -0.882) 0.882 2.610 ( 0.000 0.000 1.666) 1.666 2.674 ( 0.000 0.000 2.682) 2.682 2.681 ( 0.000 0.000 -0.280) 0.280 2.697 ( 0.000 0.000 -7.928) 7.928 2.765 ( 0.000 0.000 -4.580) 4.580 2.781 ( 0.000 0.000 -2.952) 2.952 2.810 ( 0.000 0.000 4.936) 4.936 2.883 ( 0.000 0.000 -0.372) 0.372 2.937 ( 0.000 0.000 -2.294) 2.294 2.969 ( 0.000 0.000 -0.305) 0.305 3.052 ( 0.000 0.000 1.168) 1.168 3.083 ( 0.000 0.000 -7.497) 7.497 3.131 ( 0.000 0.000 -1.390) 1.390 3.184 ( 0.000 0.000 4.969) 4.969 3.205 ( 0.000 0.000 -3.387) 3.387 3.214 ( 0.000 0.000 -0.769) 0.769 3.233 ( 0.000 0.000 1.879) 1.879 3.237 ( 0.000 0.000 7.249) 7.249 3.311 ( 0.000 0.000 1.278) 1.278 3.326 ( 0.000 0.000 1.052) 1.052 3.332 ( 0.000 0.000 0.872) 0.872 3.352 ( 0.000 0.000 -0.144) 0.144 3.408 ( 0.000 0.000 -0.593) 0.593 3.429 ( 0.000 0.000 1.445) 1.445 3.459 ( 0.000 0.000 2.792) 2.792 3.505 ( 0.000 0.000 -2.271) 2.271 3.591 ( 0.000 0.000 2.761) 2.761 3.641 ( 0.000 0.000 -2.102) 2.102 3.674 ( 0.000 0.000 -6.570) 6.570 3.713 ( 0.000 0.000 2.496) 2.496 3.734 ( 0.000 0.000 1.142) 1.142 3.775 ( 0.000 0.000 6.656) 6.656 3.922 ( 0.000 0.000 0.547) 0.547 3.969 ( 0.000 0.000 -3.434) 3.434 3.985 ( 0.000 0.000 0.330) 0.330 4.011 ( 0.000 0.000 -1.214) 1.214 4.049 ( 0.000 0.000 0.640) 0.640 4.102 ( 0.000 0.000 -0.685) 0.685 4.372 ( 0.000 0.000 -4.087) 4.087 4.586 ( 0.000 0.000 0.632) 0.632 4.589 ( 0.000 0.000 -0.226) 0.226 4.639 ( 0.000 0.000 1.258) 1.258 4.642 ( 0.000 0.000 1.408) 1.408 5.252 ( 0.000 0.000 4.262) 4.262 5.382 ( 0.000 0.000 1.644) 1.644 5.452 ( 0.000 0.000 2.493) 2.493 5.580 ( 0.000 0.000 0.491) 0.491 6.542 ( 0.000 0.000 -0.255) 0.255 6.654 ( 0.000 0.000 1.472) 1.472 6.686 ( 0.000 0.000 -2.205) 2.205 6.741 ( 0.000 0.000 -0.088) 0.088 7.108 ( 0.000 0.000 0.240) 0.240 7.130 ( 0.000 0.000 -0.044) 0.044 7.293 ( 0.000 0.000 0.541) 0.541 7.326 ( 0.000 0.000 0.011) 0.011 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 8.847 0.000 4.939) 10.133 0.492 ( 11.240 0.000 10.433) 15.336 0.585 ( -10.952 0.000 -0.758) 10.979 0.668 ( 10.609 0.000 11.335) 15.525 0.743 ( -9.682 0.000 5.402) 11.087 0.862 ( -4.878 0.000 4.086) 6.363 0.944 ( 1.328 0.000 -2.288) 2.645 0.983 ( -1.134 0.000 -3.425) 3.608 1.109 ( 3.588 0.000 2.552) 4.403 1.180 ( 2.372 0.000 -3.458) 4.194 1.185 ( 1.503 0.000 -4.854) 5.081 1.199 ( -1.942 0.000 0.048) 1.943 1.217 ( -1.973 0.000 1.498) 2.478 1.247 ( -3.377 0.000 -4.462) 5.596 1.343 ( 2.942 0.000 -0.365) 2.965 1.379 ( 1.359 0.000 4.001) 4.226 1.406 ( -0.866 0.000 1.907) 2.094 1.410 ( -2.632 0.000 0.140) 2.636 1.445 ( 1.880 0.000 -3.055) 3.587 1.481 ( -0.336 0.000 -0.202) 0.392 1.534 ( 3.218 0.000 -1.282) 3.464 1.561 ( 0.592 0.000 -1.495) 1.608 1.633 ( 0.482 0.000 -1.526) 1.600 1.639 ( 0.446 0.000 -0.585) 0.736 1.659 ( 0.046 0.000 -5.530) 5.530 1.684 ( -0.563 0.000 -2.522) 2.584 1.684 ( -0.573 0.000 -3.889) 3.931 1.710 ( -2.022 0.000 -2.557) 3.260 1.866 ( 0.513 0.000 -0.728) 0.891 1.945 ( -6.086 0.000 -1.998) 6.406 1.989 ( -0.057 0.000 3.680) 3.680 2.018 ( 0.999 0.000 2.207) 2.423 2.028 ( -3.248 0.000 1.556) 3.601 2.037 ( -0.579 0.000 0.833) 1.015 2.147 ( 3.148 0.000 -3.993) 5.085 2.177 ( 1.251 0.000 0.738) 1.453 2.188 ( -1.407 0.000 -0.663) 1.555 2.199 ( 0.316 0.000 1.252) 1.291 2.313 ( 1.949 0.000 2.846) 3.449 2.318 ( 3.024 0.000 7.033) 7.655 2.347 ( -0.035 0.000 2.797) 2.797 2.376 ( 0.268 0.000 1.127) 1.159 2.377 ( 0.916 0.000 -5.281) 5.360 2.410 ( 2.403 0.000 0.386) 2.434 2.412 ( -1.404 0.000 -4.069) 4.304 2.442 ( 4.618 0.000 -0.594) 4.656 2.464 ( -0.910 0.000 -1.405) 1.674 2.476 ( 2.521 0.000 -0.161) 2.526 2.520 ( -1.751 0.000 0.337) 1.784 2.523 ( 1.612 0.000 -2.871) 3.292 2.537 ( -1.463 0.000 2.239) 2.674 2.575 ( -1.726 0.000 -0.670) 1.852 2.607 ( -0.432 0.000 2.294) 2.335 2.620 ( 1.306 0.000 -0.300) 1.340 2.630 ( -2.725 0.000 2.453) 3.666 2.656 ( -1.029 0.000 -0.712) 1.251 2.723 ( -0.430 0.000 -3.422) 3.449 2.744 ( 0.562 0.000 -4.276) 4.313 2.796 ( -0.721 0.000 -1.337) 1.519 2.817 ( 2.268 0.000 -1.763) 2.873 2.829 ( -3.885 0.000 2.637) 4.696 2.863 ( -1.621 0.000 -0.791) 1.803 2.984 ( 1.200 0.000 -0.193) 1.215 3.020 ( -1.908 0.000 0.385) 1.946 3.087 ( 1.295 0.000 -2.896) 3.172 3.151 ( -3.148 0.000 3.045) 4.380 3.164 ( 1.728 0.000 -0.554) 1.814 3.196 ( -1.250 0.000 -0.539) 1.361 3.207 ( 0.993 0.000 -0.913) 1.349 3.223 ( 0.225 0.000 1.857) 1.871 3.299 ( 2.056 0.000 2.957) 3.602 3.310 ( 1.109 0.000 -0.469) 1.204 3.346 ( -1.014 0.000 -0.469) 1.117 3.347 ( -1.001 0.000 0.848) 1.312 3.374 ( 1.501 0.000 -0.917) 1.759 3.409 ( 1.674 0.000 0.150) 1.680 3.411 ( -1.196 0.000 -0.406) 1.263 3.467 ( -2.579 0.000 -1.821) 3.157 3.507 ( 3.225 0.000 3.444) 4.719 3.587 ( 2.933 0.000 4.974) 5.774 3.601 ( -4.906 0.000 3.340) 5.934 3.672 ( -1.855 0.000 -2.807) 3.364 3.687 ( 1.383 0.000 -5.092) 5.276 3.721 ( -2.499 0.000 2.521) 3.550 3.847 ( 4.883 0.000 0.431) 4.902 3.936 ( -2.880 0.000 -0.789) 2.986 3.993 ( 0.716 0.000 -1.684) 1.830 4.008 ( -0.441 0.000 -1.634) 1.693 4.019 ( 4.342 0.000 2.616) 5.069 4.074 ( -0.585 0.000 0.909) 1.081 4.114 ( 3.766 0.000 -3.463) 5.116 4.247 ( -6.843 0.000 -1.307) 6.966 4.593 ( 0.647 0.000 0.147) 0.664 4.610 ( -0.534 0.000 0.800) 0.962 4.650 ( 1.007 0.000 -0.142) 1.017 4.654 ( 0.479 0.000 1.010) 1.118 5.289 ( 3.161 0.000 4.828) 5.771 5.377 ( -3.232 0.000 5.532) 6.407 5.433 ( 0.533 0.000 0.936) 1.077 5.477 ( -3.208 0.000 2.745) 4.222 6.551 ( 0.993 0.000 0.115) 0.999 6.585 ( -2.003 0.000 1.154) 2.311 6.748 ( 1.127 0.000 -1.230) 1.669 6.761 ( 0.452 0.000 -2.406) 2.448 7.113 ( 0.413 0.000 0.215) 0.466 7.124 ( -0.473 0.000 0.082) 0.480 7.301 ( 0.678 0.000 0.361) 0.768 7.318 ( -0.665 0.000 0.104) 0.673 ======================= Grid point 18 (9/24) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 8.280 6.886) 10.769 0.419 ( 0.000 11.262 8.749) 14.261 0.714 ( 0.000 17.438 12.597) 21.513 0.812 ( 0.000 2.381 1.674) 2.911 0.821 ( 0.000 -4.023 -2.116) 4.545 0.879 ( 0.000 -0.650 4.362) 4.410 0.917 ( 0.000 -0.947 -2.221) 2.414 0.988 ( 0.000 3.798 4.376) 5.794 1.034 ( 0.000 -5.366 -1.090) 5.476 1.113 ( 0.000 -7.638 -1.102) 7.717 1.169 ( 0.000 -4.312 -0.121) 4.314 1.170 ( 0.000 1.256 -5.095) 5.247 1.227 ( 0.000 4.498 -2.787) 5.292 1.248 ( 0.000 -4.812 0.070) 4.813 1.310 ( 0.000 -2.202 0.746) 2.325 1.350 ( 0.000 0.681 -4.469) 4.521 1.412 ( 0.000 5.111 -0.520) 5.138 1.448 ( 0.000 0.148 -1.172) 1.181 1.480 ( 0.000 -1.303 -0.321) 1.342 1.499 ( 0.000 2.470 -0.261) 2.483 1.502 ( 0.000 -2.918 -1.730) 3.392 1.552 ( 0.000 4.134 -0.411) 4.154 1.640 ( 0.000 1.109 -2.888) 3.093 1.640 ( 0.000 1.204 -0.927) 1.519 1.674 ( 0.000 2.218 0.014) 2.218 1.680 ( 0.000 0.082 -2.391) 2.392 1.709 ( 0.000 -1.810 -1.775) 2.535 1.746 ( 0.000 1.109 -0.330) 1.157 1.905 ( 0.000 2.152 0.242) 2.166 1.955 ( 0.000 -2.142 0.685) 2.249 1.975 ( 0.000 -2.555 -1.074) 2.772 2.023 ( 0.000 -2.306 -1.650) 2.836 2.045 ( 0.000 -0.354 2.340) 2.366 2.057 ( 0.000 -0.977 -0.407) 1.058 2.118 ( 0.000 3.638 -0.027) 3.639 2.151 ( 0.000 -1.373 4.574) 4.775 2.189 ( 0.000 -0.129 -0.386) 0.407 2.221 ( 0.000 -0.516 3.874) 3.909 2.244 ( 0.000 -1.557 5.139) 5.370 2.267 ( 0.000 -1.323 0.490) 1.411 2.305 ( 0.000 0.928 0.173) 0.944 2.359 ( 0.000 1.581 -1.475) 2.163 2.367 ( 0.000 2.055 0.805) 2.207 2.368 ( 0.000 -3.913 1.013) 4.042 2.422 ( 0.000 1.642 -0.128) 1.647 2.437 ( 0.000 0.724 -0.538) 0.902 2.462 ( 0.000 2.508 -1.269) 2.811 2.465 ( 0.000 -0.921 -3.205) 3.335 2.511 ( 0.000 1.653 -0.739) 1.811 2.544 ( 0.000 -1.012 1.424) 1.747 2.567 ( 0.000 0.750 -1.041) 1.283 2.578 ( 0.000 -2.091 -1.271) 2.447 2.585 ( 0.000 -0.012 -0.513) 0.513 2.638 ( 0.000 2.309 1.507) 2.758 2.671 ( 0.000 -0.784 -0.292) 0.837 2.682 ( 0.000 -1.674 -4.246) 4.564 2.700 ( 0.000 2.149 2.769) 3.505 2.703 ( 0.000 -2.902 0.568) 2.957 2.754 ( 0.000 -2.311 -0.111) 2.313 2.824 ( 0.000 -1.198 1.270) 1.746 2.847 ( 0.000 2.303 -4.537) 5.088 2.969 ( 0.000 -0.016 -0.262) 0.262 3.017 ( 0.000 3.572 -3.122) 4.743 3.025 ( 0.000 -1.935 -3.116) 3.668 3.096 ( 0.000 0.469 -3.611) 3.642 3.109 ( 0.000 -2.707 0.830) 2.832 3.167 ( 0.000 -1.072 3.303) 3.473 3.175 ( 0.000 -0.805 2.328) 2.463 3.195 ( 0.000 -0.869 -2.876) 3.005 3.241 ( 0.000 0.876 1.585) 1.811 3.290 ( 0.000 -1.960 0.749) 2.098 3.311 ( 0.000 -1.302 0.398) 1.362 3.333 ( 0.000 0.384 0.982) 1.054 3.341 ( 0.000 2.692 0.054) 2.692 3.377 ( 0.000 -1.256 -0.096) 1.260 3.412 ( 0.000 6.387 -0.982) 6.462 3.449 ( 0.000 -0.924 3.055) 3.192 3.472 ( 0.000 0.917 5.221) 5.301 3.482 ( 0.000 -2.229 -2.279) 3.188 3.564 ( 0.000 0.343 0.792) 0.863 3.626 ( 0.000 -1.464 -1.229) 1.912 3.671 ( 0.000 -0.395 -5.557) 5.571 3.715 ( 0.000 0.246 2.098) 2.113 3.762 ( 0.000 -1.130 5.327) 5.446 3.818 ( 0.000 4.261 -5.393) 6.873 3.913 ( 0.000 -0.959 -0.156) 0.971 3.980 ( 0.000 0.743 -3.371) 3.452 3.986 ( 0.000 0.101 0.246) 0.265 4.015 ( 0.000 0.550 -1.490) 1.588 4.071 ( 0.000 1.756 0.406) 1.802 4.092 ( 0.000 -0.624 -1.116) 1.279 4.324 ( 0.000 -4.545 -1.966) 4.951 4.601 ( 0.000 1.413 1.012) 1.739 4.602 ( 0.000 1.313 0.260) 1.339 4.651 ( 0.000 0.822 1.318) 1.554 4.651 ( 0.000 1.078 1.571) 1.905 5.259 ( 0.000 0.841 3.947) 4.035 5.367 ( 0.000 -1.536 2.057) 2.567 5.437 ( 0.000 -1.403 2.294) 2.689 5.468 ( 0.000 -6.066 6.819) 9.127 6.549 ( 0.000 0.810 -0.052) 0.812 6.610 ( 0.000 -1.698 2.236) 2.807 6.662 ( 0.000 -2.305 -1.613) 2.813 6.701 ( 0.000 -3.524 0.014) 3.524 7.159 ( 0.000 4.561 0.059) 4.561 7.283 ( 0.000 6.694 -7.013) 9.695 7.310 ( 0.000 1.616 -0.059) 1.617 7.328 ( 0.000 0.447 -0.756) 0.878 ======================= Grid point 19 (10/24) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 4.875 9.691 4.388) 11.702 0.480 ( 8.898 3.359 6.753) 11.664 0.632 ( -8.970 3.303 0.050) 9.559 0.715 ( -7.966 0.839 3.589) 8.777 0.851 ( 7.132 14.032 8.378) 17.832 0.903 ( 1.587 -4.000 -1.575) 4.582 0.956 ( -1.781 -3.128 -3.879) 5.292 0.974 ( -2.835 7.202 3.421) 8.462 1.040 ( 3.743 -4.909 4.203) 7.468 1.120 ( -1.976 -6.484 2.056) 7.084 1.161 ( 0.934 -2.351 -1.562) 2.973 1.172 ( 0.153 -0.147 -4.409) 4.414 1.249 ( 1.713 1.243 -1.703) 2.717 1.270 ( 1.243 -1.429 -0.520) 1.964 1.318 ( -0.179 -0.882 -1.779) 1.994 1.350 ( -0.911 0.867 -1.665) 2.086 1.408 ( 0.319 -0.094 -2.295) 2.319 1.447 ( -0.365 3.304 0.238) 3.332 1.470 ( -0.225 -1.349 -1.706) 2.187 1.486 ( 0.129 0.721 1.200) 1.406 1.536 ( -0.071 0.231 -1.978) 1.993 1.540 ( 0.726 0.483 -1.079) 1.388 1.609 ( -0.134 -0.279 -1.874) 1.899 1.639 ( -1.867 -0.467 -2.412) 3.085 1.684 ( 0.514 1.533 -1.454) 2.174 1.689 ( 0.041 0.746 -2.525) 2.633 1.711 ( 0.809 0.685 -0.583) 1.210 1.730 ( -1.092 1.758 -0.800) 2.219 1.880 ( 0.020 1.211 -1.015) 1.580 1.941 ( -4.551 -0.562 -2.238) 5.103 1.977 ( 0.738 -1.816 0.923) 2.167 2.007 ( -1.778 0.120 2.254) 2.873 2.028 ( 2.041 0.600 1.837) 2.811 2.074 ( -1.671 1.697 1.622) 2.882 2.130 ( 2.724 -1.139 -0.780) 3.054 2.155 ( -0.259 -1.470 1.452) 2.083 2.166 ( 0.601 -1.546 0.393) 1.704 2.199 ( -1.019 -0.746 0.503) 1.359 2.285 ( 2.891 -1.533 4.573) 5.623 2.302 ( 0.612 -1.358 0.917) 1.749 2.323 ( -0.034 -3.297 0.163) 3.301 2.346 ( -1.628 -1.138 3.299) 3.851 2.392 ( 1.814 0.537 -0.570) 1.976 2.417 ( 0.769 0.086 -2.724) 2.832 2.433 ( 1.432 1.150 -2.458) 3.069 2.461 ( 3.658 1.885 0.095) 4.116 2.474 ( -0.023 0.821 -2.528) 2.658 2.486 ( 1.140 1.060 -0.322) 1.589 2.507 ( -0.566 -0.417 1.268) 1.450 2.537 ( 0.712 1.339 -1.442) 2.093 2.541 ( -1.840 0.086 -0.240) 1.857 2.577 ( -0.536 -0.266 0.008) 0.598 2.605 ( -0.045 -0.203 -0.378) 0.432 2.617 ( 0.019 0.101 0.644) 0.652 2.650 ( -1.959 1.061 2.190) 3.124 2.660 ( -0.285 0.637 0.228) 0.734 2.694 ( -0.097 -1.319 0.570) 1.440 2.721 ( -0.200 -1.894 -2.735) 3.333 2.762 ( 1.156 -1.450 -2.441) 3.065 2.803 ( -1.969 -1.788 1.423) 3.016 2.862 ( 2.166 3.564 -3.490) 5.438 2.940 ( -4.359 4.426 -1.604) 6.416 2.984 ( 0.883 0.048 -1.130) 1.435 3.008 ( -0.927 -0.551 -0.537) 1.205 3.086 ( 0.355 -0.308 -1.726) 1.789 3.118 ( -0.701 -2.653 2.966) 4.041 3.162 ( 0.115 -1.081 1.432) 1.798 3.172 ( -0.752 -0.647 -0.524) 1.122 3.201 ( 0.859 -0.747 -1.059) 1.555 3.223 ( -1.046 -0.028 0.790) 1.311 3.275 ( 0.527 -1.809 0.190) 1.893 3.304 ( -1.250 -2.208 -0.907) 2.694 3.353 ( 1.031 0.584 0.623) 1.339 3.364 ( 0.442 0.984 0.323) 1.126 3.390 ( 0.767 -0.381 0.624) 1.059 3.405 ( -0.449 2.638 -0.584) 2.739 3.451 ( 0.528 1.685 2.286) 2.889 3.467 ( -0.941 1.080 -1.066) 1.785 3.521 ( 3.010 0.921 2.237) 3.862 3.567 ( 1.131 -0.343 2.363) 2.642 3.610 ( -1.718 -0.045 2.059) 2.682 3.669 ( -2.925 -0.492 -1.097) 3.163 3.680 ( 0.731 -0.626 -4.834) 4.929 3.712 ( -2.304 -0.863 1.222) 2.747 3.870 ( 3.725 2.073 -0.432) 4.285 3.947 ( -2.564 1.079 -0.343) 2.803 3.984 ( 1.899 -1.157 0.693) 2.330 3.996 ( 0.449 -0.463 -1.058) 1.239 4.034 ( 2.402 1.102 -0.569) 2.703 4.071 ( -0.623 -0.236 0.476) 0.819 4.106 ( 2.595 -0.720 -3.308) 4.266 4.221 ( -6.304 -2.618 -1.393) 6.967 4.610 ( 0.676 1.554 0.447) 1.752 4.624 ( -0.200 1.369 0.864) 1.631 4.654 ( 0.935 0.403 0.717) 1.245 4.661 ( 0.292 0.660 1.063) 1.285 5.294 ( 2.875 0.569 4.378) 5.268 5.368 ( -2.453 -0.675 4.897) 5.519 5.412 ( 0.394 -2.084 1.676) 2.703 5.443 ( -1.420 -2.734 2.839) 4.189 6.557 ( 0.784 0.640 0.179) 1.028 6.583 ( -1.397 -0.052 0.890) 1.657 6.692 ( 1.179 -4.352 -1.001) 4.619 6.704 ( 0.030 -4.161 -0.411) 4.181 7.173 ( 1.254 5.020 -0.334) 5.185 7.222 ( -3.233 6.578 -2.554) 7.762 7.313 ( 0.193 1.055 -0.146) 1.082 7.320 ( -0.396 0.118 -0.043) 0.415 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 13.220 -3.136) 13.587 0.649 ( 0.000 11.470 2.410) 11.720 0.754 ( 0.000 -2.470 1.614) 2.950 0.796 ( 0.000 -2.489 3.960) 4.677 0.833 ( 0.000 -0.234 0.955) 0.983 0.845 ( 0.000 -8.431 -3.803) 9.249 0.923 ( 0.000 -3.132 2.472) 3.990 0.936 ( 0.000 -8.315 3.171) 8.899 1.079 ( 0.000 4.523 0.848) 4.602 1.101 ( 0.000 14.259 5.286) 15.207 1.108 ( 0.000 -1.275 -2.046) 2.410 1.185 ( 0.000 2.102 -0.450) 2.150 1.243 ( 0.000 -4.325 2.267) 4.883 1.255 ( 0.000 5.597 -0.628) 5.632 1.297 ( 0.000 -4.559 -2.259) 5.088 1.367 ( 0.000 5.785 -4.668) 7.434 1.407 ( 0.000 -6.174 1.289) 6.307 1.444 ( 0.000 -0.453 -3.390) 3.420 1.453 ( 0.000 0.552 -3.895) 3.933 1.500 ( 0.000 -4.325 -2.783) 5.143 1.547 ( 0.000 4.117 -2.600) 4.869 1.557 ( 0.000 0.640 0.705) 0.952 1.625 ( 0.000 -3.684 2.408) 4.401 1.633 ( 0.000 -2.656 -4.274) 5.032 1.702 ( 0.000 1.304 0.427) 1.372 1.707 ( 0.000 1.503 2.266) 2.719 1.729 ( 0.000 -0.022 0.689) 0.689 1.731 ( 0.000 2.197 1.456) 2.635 1.926 ( 0.000 -0.111 -2.065) 2.068 1.952 ( 0.000 -0.958 -3.453) 3.584 1.963 ( 0.000 1.951 -0.730) 2.083 1.978 ( 0.000 -0.413 -0.861) 0.955 2.034 ( 0.000 -1.174 1.158) 1.649 2.036 ( 0.000 -0.831 1.971) 2.138 2.146 ( 0.000 0.558 3.292) 3.339 2.165 ( 0.000 -1.589 2.366) 2.850 2.193 ( 0.000 4.065 0.807) 4.144 2.219 ( 0.000 0.062 2.350) 2.351 2.223 ( 0.000 -0.658 4.938) 4.982 2.245 ( 0.000 -0.979 -0.258) 1.013 2.293 ( 0.000 -1.685 -0.993) 1.956 2.306 ( 0.000 -2.597 0.672) 2.682 2.374 ( 0.000 0.291 0.070) 0.300 2.380 ( 0.000 -0.040 2.870) 2.870 2.455 ( 0.000 0.529 -0.558) 0.769 2.456 ( 0.000 0.143 -1.753) 1.759 2.463 ( 0.000 3.110 -3.378) 4.591 2.523 ( 0.000 -2.240 -2.140) 3.098 2.534 ( 0.000 1.662 0.435) 1.718 2.542 ( 0.000 -0.232 0.325) 0.399 2.547 ( 0.000 2.561 -0.611) 2.633 2.571 ( 0.000 -0.253 -1.885) 1.902 2.594 ( 0.000 1.719 0.292) 1.743 2.643 ( 0.000 -1.067 -0.160) 1.079 2.645 ( 0.000 -1.615 -1.142) 1.978 2.654 ( 0.000 -3.199 0.055) 3.199 2.695 ( 0.000 2.526 0.808) 2.652 2.729 ( 0.000 -1.055 0.496) 1.166 2.739 ( 0.000 1.993 2.663) 3.326 2.780 ( 0.000 -2.494 2.647) 3.637 2.907 ( 0.000 3.154 -7.864) 8.473 2.956 ( 0.000 -1.869 -5.050) 5.384 3.008 ( 0.000 0.776 -0.391) 0.869 3.046 ( 0.000 -2.717 1.992) 3.369 3.074 ( 0.000 1.541 -2.198) 2.684 3.093 ( 0.000 -0.616 -1.886) 1.984 3.166 ( 0.000 0.987 0.225) 1.013 3.178 ( 0.000 1.559 1.304) 2.032 3.180 ( 0.000 -0.686 -1.776) 1.903 3.237 ( 0.000 -3.573 0.500) 3.608 3.263 ( 0.000 1.294 0.697) 1.470 3.287 ( 0.000 -1.270 0.059) 1.271 3.340 ( 0.000 0.416 0.619) 0.746 3.352 ( 0.000 -0.929 0.773) 1.208 3.382 ( 0.000 1.995 -0.616) 2.088 3.426 ( 0.000 -2.316 0.582) 2.388 3.444 ( 0.000 -0.421 1.741) 1.791 3.457 ( 0.000 -1.336 5.307) 5.472 3.520 ( 0.000 4.689 0.165) 4.692 3.588 ( 0.000 -2.676 -0.110) 2.679 3.608 ( 0.000 2.974 -2.030) 3.601 3.653 ( 0.000 -1.676 -3.583) 3.956 3.722 ( 0.000 0.533 2.196) 2.260 3.738 ( 0.000 -1.174 3.462) 3.656 3.866 ( 0.000 1.557 -4.767) 5.015 3.891 ( 0.000 -1.247 -2.277) 2.596 3.987 ( 0.000 0.133 -1.679) 1.685 3.988 ( 0.000 0.049 -0.374) 0.377 4.033 ( 0.000 1.210 -2.151) 2.468 4.059 ( 0.000 -1.527 -1.572) 2.192 4.138 ( 0.000 4.127 -0.124) 4.129 4.228 ( 0.000 -5.267 -0.395) 5.282 4.627 ( 0.000 0.936 1.026) 1.389 4.627 ( 0.000 0.936 1.538) 1.800 4.665 ( 0.000 0.521 1.153) 1.265 4.667 ( 0.000 0.403 1.486) 1.539 5.285 ( 0.000 1.965 3.323) 3.861 5.328 ( 0.000 -2.425 2.787) 3.694 5.407 ( 0.000 -1.054 4.593) 4.713 5.411 ( 0.000 -1.087 2.587) 2.806 6.574 ( 0.000 1.840 0.228) 1.854 6.601 ( 0.000 0.673 0.541) 0.863 6.615 ( 0.000 -2.452 -0.402) 2.485 6.636 ( 0.000 -2.979 0.017) 2.979 7.246 ( 0.000 4.118 -0.076) 4.119 7.302 ( 0.000 -1.737 -0.231) 1.752 7.342 ( 0.000 1.537 -1.647) 2.253 7.356 ( 0.000 0.464 -4.215) 4.241 ======================= Grid point 22 (12/24) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 1.534 9.063 2.360) 9.490 0.635 ( -0.428 9.077 1.740) 9.253 0.709 ( -0.207 4.972 0.616) 5.014 0.759 ( -1.865 -1.712 -0.410) 2.564 0.812 ( -0.939 -5.597 0.919) 5.749 0.849 ( -2.457 0.033 2.286) 3.356 0.920 ( 2.027 -7.854 1.060) 8.180 0.961 ( -0.304 -6.962 1.741) 7.183 1.102 ( 1.419 5.596 0.138) 5.774 1.119 ( 0.858 4.498 0.574) 4.615 1.147 ( 1.450 1.935 -0.126) 2.421 1.182 ( -0.107 -0.604 -1.998) 2.090 1.205 ( -0.497 3.080 2.113) 3.769 1.249 ( -1.321 0.593 -0.956) 1.735 1.314 ( 1.835 -5.963 -1.188) 6.351 1.364 ( -2.223 -6.806 -0.759) 7.200 1.400 ( 2.231 6.307 -4.100) 7.847 1.440 ( -0.902 4.003 -3.328) 5.283 1.494 ( 1.611 -1.469 -4.191) 4.725 1.508 ( 0.832 -2.231 -2.767) 3.650 1.551 ( 0.410 2.677 0.465) 2.748 1.572 ( 0.314 3.434 -0.582) 3.497 1.613 ( -0.399 -0.193 -0.894) 0.998 1.628 ( -0.901 -1.844 -1.139) 2.347 1.700 ( 0.108 0.600 0.925) 1.108 1.708 ( -0.510 0.368 1.010) 1.190 1.718 ( 0.214 -1.051 1.640) 1.959 1.729 ( -0.160 0.696 1.488) 1.651 1.907 ( -0.575 1.269 -1.512) 2.056 1.933 ( -1.843 -0.783 -0.897) 2.194 1.942 ( 0.217 -0.061 -0.685) 0.721 1.989 ( -2.491 -2.598 1.134) 3.774 2.047 ( 2.846 1.482 0.723) 3.290 2.080 ( 2.523 -1.545 -0.071) 2.959 2.105 ( -1.778 0.283 3.415) 3.860 2.125 ( -1.611 -1.548 3.055) 3.785 2.185 ( 0.158 2.870 0.746) 2.969 2.204 ( -0.944 1.440 0.222) 1.736 2.247 ( -0.286 -2.696 1.196) 2.963 2.253 ( -0.222 -3.243 0.709) 3.327 2.303 ( 2.119 1.388 1.170) 2.790 2.331 ( 0.892 -0.829 2.715) 2.975 2.372 ( -0.509 -1.250 2.461) 2.807 2.387 ( -0.253 -2.399 -1.112) 2.656 2.470 ( 1.466 2.455 -3.174) 4.272 2.492 ( 1.628 0.524 -1.893) 2.551 2.494 ( 1.572 0.637 -2.546) 3.059 2.508 ( -0.100 0.280 -0.717) 0.776 2.527 ( -0.867 0.130 -1.572) 1.800 2.539 ( -0.899 2.674 -0.260) 2.833 2.545 ( 0.716 -0.583 -0.960) 1.332 2.573 ( -0.163 -0.368 -0.197) 0.448 2.614 ( -0.417 0.675 0.070) 0.796 2.615 ( 0.896 0.100 0.684) 1.132 2.642 ( -0.257 -1.005 1.794) 2.073 2.658 ( -0.200 -1.925 0.155) 1.941 2.700 ( -0.456 2.009 0.289) 2.081 2.714 ( 0.218 0.960 -0.561) 1.133 2.742 ( 0.026 -0.696 -0.147) 0.711 2.763 ( -1.620 -2.381 0.569) 2.935 2.928 ( 2.412 3.036 -3.694) 5.356 2.967 ( 1.574 -1.185 -3.224) 3.779 2.996 ( -2.054 1.440 -0.872) 2.656 3.022 ( -2.474 -0.111 -1.202) 2.753 3.077 ( 1.040 0.560 -0.603) 1.326 3.088 ( 0.380 -0.186 1.693) 1.746 3.138 ( -1.656 -0.578 1.522) 2.322 3.161 ( -2.850 -1.578 -0.175) 3.262 3.194 ( 1.589 0.532 -0.192) 1.687 3.221 ( 0.564 -1.644 -0.351) 1.773 3.240 ( -1.430 0.212 -0.125) 1.451 3.266 ( -1.784 -1.854 -0.696) 2.665 3.361 ( 1.434 0.476 0.374) 1.556 3.370 ( 1.106 -0.372 0.280) 1.200 3.387 ( 0.023 0.545 -0.165) 0.570 3.408 ( -1.459 -1.344 -0.640) 2.085 3.480 ( 2.964 1.598 3.010) 4.517 3.509 ( 3.620 -1.168 2.760) 4.700 3.529 ( -0.281 3.496 1.550) 3.835 3.579 ( -1.784 -1.044 0.740) 2.195 3.612 ( 1.193 1.715 -1.725) 2.709 3.649 ( 0.221 -1.659 -2.903) 3.351 3.674 ( -3.175 0.318 -1.140) 3.388 3.691 ( -2.609 -1.263 -0.087) 2.900 3.912 ( 3.207 2.251 -0.500) 3.950 3.952 ( 3.138 -1.876 0.779) 3.739 3.973 ( -1.593 1.132 0.078) 1.956 3.989 ( -0.319 -0.535 -0.305) 0.694 4.053 ( 2.185 0.746 -2.474) 3.384 4.065 ( 0.831 -0.522 -1.808) 2.057 4.106 ( -1.888 1.492 -1.302) 2.736 4.159 ( -4.789 -3.598 -1.241) 6.117 4.640 ( 0.892 1.371 1.038) 1.938 4.649 ( 0.879 0.781 1.114) 1.620 4.661 ( -0.043 0.396 1.281) 1.342 4.669 ( -0.085 -0.029 1.205) 1.208 5.315 ( 2.326 1.713 3.421) 4.477 5.353 ( 1.486 -1.812 2.653) 3.540 5.376 ( -1.967 -0.295 3.699) 4.200 5.397 ( -1.362 -1.965 2.637) 3.560 6.578 ( 0.425 1.727 0.228) 1.793 6.591 ( -0.641 1.162 0.260) 1.352 6.623 ( 0.466 -2.988 -0.157) 3.028 6.632 ( -0.323 -3.163 -0.041) 3.179 7.261 ( 1.352 3.820 -0.562) 4.091 7.303 ( -0.862 0.899 -1.374) 1.855 7.314 ( -1.253 0.280 -1.134) 1.713 7.329 ( -1.203 0.133 -1.309) 1.783 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.000 0.000 11.136) 11.136 0.642 ( 0.000 0.000 14.776) 14.776 0.700 ( 0.000 0.000 6.207) 6.207 0.776 ( 0.000 0.000 -1.834) 1.834 0.838 ( 0.000 0.000 2.528) 2.528 0.924 ( 0.000 0.000 -0.314) 0.314 0.944 ( 0.000 0.000 4.646) 4.646 0.984 ( 0.000 0.000 -9.553) 9.553 1.052 ( 0.000 0.000 -1.769) 1.769 1.069 ( 0.000 0.000 -5.558) 5.558 1.086 ( 0.000 0.000 3.876) 3.876 1.157 ( 0.000 0.000 0.403) 0.403 1.184 ( 0.000 0.000 -8.346) 8.346 1.283 ( 0.000 0.000 -1.219) 1.219 1.320 ( 0.000 0.000 -3.760) 3.760 1.337 ( 0.000 0.000 2.828) 2.828 1.358 ( 0.000 0.000 -5.372) 5.372 1.457 ( 0.000 0.000 4.738) 4.738 1.476 ( 0.000 0.000 -0.619) 0.619 1.477 ( 0.000 0.000 3.768) 3.768 1.485 ( 0.000 0.000 -0.617) 0.617 1.494 ( 0.000 0.000 -0.607) 0.607 1.603 ( 0.000 0.000 -0.651) 0.651 1.607 ( 0.000 0.000 -1.121) 1.121 1.621 ( 0.000 0.000 -1.535) 1.535 1.654 ( 0.000 0.000 -0.303) 0.303 1.694 ( 0.000 0.000 -0.422) 0.422 1.694 ( 0.000 0.000 -1.602) 1.602 1.896 ( 0.000 0.000 1.435) 1.435 1.988 ( 0.000 0.000 -1.954) 1.954 2.012 ( 0.000 0.000 -0.630) 0.630 2.021 ( 0.000 0.000 0.077) 0.077 2.052 ( 0.000 0.000 -0.353) 0.353 2.053 ( 0.000 0.000 -0.323) 0.323 2.104 ( 0.000 0.000 2.404) 2.404 2.200 ( 0.000 0.000 1.352) 1.352 2.224 ( 0.000 0.000 -4.589) 4.589 2.227 ( 0.000 0.000 1.440) 1.440 2.279 ( 0.000 0.000 -1.100) 1.100 2.290 ( 0.000 0.000 1.767) 1.767 2.303 ( 0.000 0.000 -1.619) 1.619 2.325 ( 0.000 0.000 -2.810) 2.810 2.328 ( 0.000 0.000 -0.495) 0.495 2.386 ( 0.000 0.000 0.073) 0.073 2.433 ( 0.000 0.000 1.250) 1.250 2.466 ( 0.000 0.000 8.066) 8.066 2.472 ( 0.000 0.000 0.884) 0.884 2.472 ( 0.000 0.000 1.039) 1.039 2.495 ( 0.000 0.000 -0.086) 0.086 2.569 ( 0.000 0.000 -3.400) 3.400 2.570 ( 0.000 0.000 -0.562) 0.562 2.572 ( 0.000 0.000 1.493) 1.493 2.584 ( 0.000 0.000 1.344) 1.344 2.589 ( 0.000 0.000 -0.669) 0.669 2.649 ( 0.000 0.000 1.864) 1.864 2.681 ( 0.000 0.000 -0.758) 0.758 2.695 ( 0.000 0.000 -2.280) 2.280 2.705 ( 0.000 0.000 1.753) 1.753 2.718 ( 0.000 0.000 -3.230) 3.230 2.853 ( 0.000 0.000 -2.736) 2.736 2.888 ( 0.000 0.000 -1.953) 1.953 2.933 ( 0.000 0.000 -6.218) 6.218 2.936 ( 0.000 0.000 5.992) 5.992 3.011 ( 0.000 0.000 3.092) 3.092 3.080 ( 0.000 0.000 2.392) 2.392 3.094 ( 0.000 0.000 -2.135) 2.135 3.131 ( 0.000 0.000 -4.141) 4.141 3.194 ( 0.000 0.000 -1.355) 1.355 3.246 ( 0.000 0.000 2.331) 2.331 3.269 ( 0.000 0.000 1.447) 1.447 3.312 ( 0.000 0.000 -0.483) 0.483 3.331 ( 0.000 0.000 -0.207) 0.207 3.338 ( 0.000 0.000 -0.721) 0.721 3.346 ( 0.000 0.000 -0.047) 0.047 3.356 ( 0.000 0.000 2.453) 2.453 3.398 ( 0.000 0.000 -0.128) 0.128 3.440 ( 0.000 0.000 -2.530) 2.530 3.446 ( 0.000 0.000 2.150) 2.150 3.523 ( 0.000 0.000 -7.566) 7.566 3.575 ( 0.000 0.000 6.663) 6.663 3.582 ( 0.000 0.000 -3.630) 3.630 3.694 ( 0.000 0.000 6.406) 6.406 3.752 ( 0.000 0.000 0.006) 0.006 3.768 ( 0.000 0.000 2.729) 2.729 3.885 ( 0.000 0.000 -4.561) 4.561 3.902 ( 0.000 0.000 -2.851) 2.851 3.922 ( 0.000 0.000 7.444) 7.444 3.982 ( 0.000 0.000 -1.313) 1.313 3.984 ( 0.000 0.000 -0.503) 0.503 4.082 ( 0.000 0.000 2.882) 2.882 4.091 ( 0.000 0.000 -0.843) 0.843 4.273 ( 0.000 0.000 -5.550) 5.550 4.585 ( 0.000 0.000 -0.151) 0.151 4.590 ( 0.000 0.000 -0.163) 0.163 4.665 ( 0.000 0.000 1.211) 1.211 4.671 ( 0.000 0.000 1.150) 1.150 5.344 ( 0.000 0.000 4.333) 4.333 5.410 ( 0.000 0.000 0.874) 0.874 5.513 ( 0.000 0.000 3.248) 3.248 5.585 ( 0.000 0.000 -0.170) 0.170 6.548 ( 0.000 0.000 1.027) 1.027 6.635 ( 0.000 0.000 -2.793) 2.793 6.686 ( 0.000 0.000 1.593) 1.593 6.733 ( 0.000 0.000 -0.729) 0.729 7.115 ( 0.000 0.000 0.392) 0.392 7.128 ( 0.000 0.000 -0.194) 0.194 7.306 ( 0.000 0.000 0.725) 0.725 7.325 ( 0.000 0.000 -0.161) 0.161 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.267 0.000 8.336) 8.340 0.602 ( -8.938 0.000 3.278) 9.521 0.723 ( 6.334 0.000 12.045) 13.609 0.845 ( 6.033 0.000 5.067) 7.878 0.873 ( 0.429 0.000 -1.193) 1.268 0.874 ( -5.778 0.000 7.125) 9.173 0.906 ( -0.096 0.000 -3.308) 3.309 0.974 ( -3.902 0.000 2.272) 4.515 1.042 ( 3.594 0.000 -6.843) 7.729 1.092 ( 1.689 0.000 -5.176) 5.444 1.111 ( -1.624 0.000 -5.571) 5.803 1.139 ( -2.529 0.000 -6.158) 6.657 1.214 ( 4.540 0.000 5.396) 7.052 1.280 ( -0.861 0.000 1.966) 2.146 1.314 ( 1.254 0.000 -2.323) 2.640 1.350 ( -1.140 0.000 -5.243) 5.365 1.424 ( 3.781 0.000 0.022) 3.782 1.459 ( 0.204 0.000 3.756) 3.762 1.469 ( -0.672 0.000 3.583) 3.645 1.475 ( 0.943 0.000 -0.528) 1.081 1.495 ( 0.654 0.000 -0.929) 1.136 1.530 ( 2.416 0.000 -1.435) 2.810 1.572 ( -3.376 0.000 -3.258) 4.691 1.603 ( 0.536 0.000 -1.072) 1.199 1.619 ( -3.209 0.000 -2.339) 3.971 1.628 ( 1.402 0.000 -1.326) 1.930 1.644 ( -2.343 0.000 -0.070) 2.344 1.678 ( -2.031 0.000 -0.907) 2.224 1.860 ( -0.375 0.000 0.514) 0.636 1.913 ( -4.736 0.000 -1.490) 4.965 2.030 ( 0.572 0.000 -0.717) 0.917 2.033 ( 0.658 0.000 -1.459) 1.601 2.047 ( 1.230 0.000 2.872) 3.124 2.079 ( -1.358 0.000 2.129) 2.525 2.134 ( 2.448 0.000 2.031) 3.181 2.195 ( -2.730 0.000 1.179) 2.974 2.197 ( 2.068 0.000 1.184) 2.383 2.223 ( 0.753 0.000 0.594) 0.959 2.266 ( 1.145 0.000 -3.870) 4.036 2.310 ( -1.582 0.000 -4.599) 4.864 2.351 ( 3.006 0.000 -0.623) 3.070 2.375 ( 0.525 0.000 0.627) 0.818 2.379 ( 0.517 0.000 -0.446) 0.683 2.384 ( -0.940 0.000 -0.903) 1.303 2.427 ( 3.182 0.000 0.559) 3.230 2.460 ( -0.721 0.000 0.623) 0.953 2.470 ( 0.325 0.000 0.476) 0.576 2.479 ( 0.006 0.000 -0.345) 0.345 2.490 ( 1.595 0.000 3.461) 3.810 2.556 ( -1.767 0.000 1.934) 2.620 2.574 ( 0.513 0.000 0.279) 0.584 2.580 ( 0.517 0.000 1.188) 1.295 2.600 ( 2.029 0.000 -3.308) 3.881 2.625 ( 2.290 0.000 0.827) 2.434 2.649 ( -0.326 0.000 1.511) 1.546 2.659 ( -2.126 0.000 -2.089) 2.981 2.666 ( -1.871 0.000 3.208) 3.714 2.672 ( -1.707 0.000 -1.308) 2.150 2.768 ( 2.994 0.000 -2.970) 4.217 2.829 ( -2.053 0.000 -2.833) 3.499 2.853 ( -1.865 0.000 2.483) 3.105 2.866 ( -2.820 0.000 2.132) 3.535 3.013 ( 0.367 0.000 2.529) 2.556 3.015 ( 4.874 0.000 -3.378) 5.930 3.036 ( -1.726 0.000 1.508) 2.292 3.111 ( -2.333 0.000 -5.064) 5.575 3.137 ( 1.855 0.000 -1.644) 2.479 3.176 ( -1.538 0.000 -1.804) 2.371 3.228 ( -0.214 0.000 2.193) 2.204 3.252 ( -2.226 0.000 2.298) 3.199 3.314 ( 1.264 0.000 0.908) 1.556 3.330 ( -0.318 0.000 -1.883) 1.910 3.347 ( -0.786 0.000 -0.257) 0.827 3.351 ( -0.949 0.000 0.779) 1.228 3.381 ( 3.327 0.000 1.573) 3.680 3.395 ( 0.882 0.000 -1.147) 1.447 3.426 ( -1.277 0.000 -2.040) 2.407 3.436 ( -1.245 0.000 2.285) 2.602 3.532 ( 1.115 0.000 -6.650) 6.743 3.567 ( -1.412 0.000 -5.207) 5.395 3.603 ( 2.424 0.000 5.548) 6.055 3.674 ( -3.619 0.000 3.569) 5.083 3.745 ( 4.171 0.000 7.427) 8.518 3.838 ( 2.880 0.000 -1.669) 3.328 3.844 ( -3.928 0.000 6.602) 7.682 3.880 ( -0.766 0.000 -4.184) 4.253 3.977 ( -0.240 0.000 -0.713) 0.752 3.979 ( -0.351 0.000 -0.365) 0.506 4.030 ( 6.850 0.000 -2.545) 7.307 4.084 ( 0.209 0.000 1.391) 1.407 4.088 ( -0.151 0.000 0.063) 0.164 4.190 ( -6.137 0.000 -3.655) 7.143 4.599 ( 1.287 0.000 0.455) 1.365 4.619 ( 0.660 0.000 -0.056) 0.662 4.654 ( 0.040 0.000 0.620) 0.621 4.670 ( -0.479 0.000 0.408) 0.629 5.386 ( 3.539 0.000 4.220) 5.507 5.445 ( 2.682 0.000 0.968) 2.852 5.477 ( -3.351 0.000 3.422) 4.790 5.520 ( -4.070 0.000 1.349) 4.287 6.561 ( 1.123 0.000 0.820) 1.390 6.597 ( -2.016 0.000 -0.134) 2.020 6.717 ( 1.301 0.000 -0.971) 1.623 6.732 ( -0.186 0.000 -1.050) 1.067 7.119 ( 0.297 0.000 0.292) 0.416 7.125 ( -0.244 0.000 -0.001) 0.244 7.310 ( 0.342 0.000 0.463) 0.576 7.320 ( -0.426 0.000 0.020) 0.427 ======================= Grid point 33 (15/24) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 -2.809 11.098) 11.448 0.595 ( 0.000 5.190 8.555) 10.006 0.789 ( 0.000 1.288 -0.459) 1.368 0.833 ( 0.000 2.253 0.357) 2.281 0.865 ( 0.000 3.576 3.645) 5.107 0.877 ( 0.000 -4.558 -2.307) 5.108 0.987 ( 0.000 4.323 1.907) 4.725 1.015 ( 0.000 4.548 -5.349) 7.022 1.024 ( 0.000 -2.637 0.176) 2.643 1.102 ( 0.000 -1.713 -0.217) 1.726 1.113 ( 0.000 -4.269 -4.604) 6.278 1.129 ( 0.000 4.458 -5.765) 7.288 1.140 ( 0.000 2.518 7.952) 8.341 1.240 ( 0.000 -5.789 -0.717) 5.833 1.271 ( 0.000 0.719 -3.486) 3.559 1.350 ( 0.000 -1.026 1.909) 2.167 1.393 ( 0.000 1.498 -1.899) 2.419 1.436 ( 0.000 -1.735 0.488) 1.803 1.444 ( 0.000 -2.881 -0.138) 2.885 1.500 ( 0.000 2.707 -0.267) 2.720 1.511 ( 0.000 -0.592 0.809) 1.002 1.513 ( 0.000 -1.225 -2.768) 3.027 1.595 ( 0.000 -2.061 -2.804) 3.480 1.599 ( 0.000 2.939 -1.460) 3.281 1.653 ( 0.000 4.741 0.320) 4.752 1.667 ( 0.000 2.615 -0.517) 2.666 1.703 ( 0.000 1.204 0.447) 1.285 1.737 ( 0.000 2.273 -0.611) 2.353 1.921 ( 0.000 2.123 1.299) 2.489 1.963 ( 0.000 -3.532 0.086) 3.533 1.966 ( 0.000 -2.271 0.273) 2.288 1.988 ( 0.000 -1.619 -1.888) 2.487 2.075 ( 0.000 1.363 2.026) 2.442 2.096 ( 0.000 0.475 2.306) 2.355 2.129 ( 0.000 4.073 0.722) 4.137 2.201 ( 0.000 0.158 1.206) 1.216 2.212 ( 0.000 -1.262 1.448) 1.921 2.243 ( 0.000 0.329 -3.171) 3.188 2.261 ( 0.000 -0.269 -2.619) 2.633 2.263 ( 0.000 -1.770 -1.547) 2.351 2.317 ( 0.000 0.373 1.144) 1.203 2.330 ( 0.000 0.015 1.931) 1.931 2.361 ( 0.000 3.106 -1.442) 3.424 2.379 ( 0.000 -0.401 0.230) 0.462 2.436 ( 0.000 0.082 2.381) 2.382 2.443 ( 0.000 -1.735 0.973) 1.989 2.460 ( 0.000 -0.613 0.181) 0.639 2.495 ( 0.000 -0.981 -1.302) 1.630 2.497 ( 0.000 2.869 4.033) 4.949 2.554 ( 0.000 -0.708 -0.662) 0.969 2.566 ( 0.000 -0.896 1.297) 1.576 2.568 ( 0.000 -1.079 -0.118) 1.085 2.576 ( 0.000 -0.400 -0.301) 0.501 2.603 ( 0.000 1.783 -1.685) 2.453 2.662 ( 0.000 -0.533 -0.569) 0.780 2.664 ( 0.000 -2.379 -1.897) 3.043 2.670 ( 0.000 1.272 0.874) 1.543 2.733 ( 0.000 2.223 1.944) 2.954 2.742 ( 0.000 1.326 -3.303) 3.559 2.801 ( 0.000 -2.364 0.874) 2.521 2.905 ( 0.000 -2.530 -5.134) 5.724 2.906 ( 0.000 -1.593 3.117) 3.501 2.952 ( 0.000 2.840 -2.173) 3.576 3.016 ( 0.000 0.451 2.396) 2.438 3.081 ( 0.000 -0.112 0.656) 0.665 3.085 ( 0.000 -0.886 -1.731) 1.945 3.134 ( 0.000 0.309 -2.626) 2.644 3.173 ( 0.000 -1.429 -0.532) 1.524 3.259 ( 0.000 -1.843 3.914) 4.327 3.265 ( 0.000 -0.295 0.540) 0.615 3.290 ( 0.000 -2.651 -0.280) 2.666 3.311 ( 0.000 -1.827 -0.294) 1.850 3.333 ( 0.000 0.717 -0.383) 0.813 3.334 ( 0.000 1.818 -1.901) 2.630 3.371 ( 0.000 0.659 -0.325) 0.735 3.423 ( 0.000 2.159 1.497) 2.628 3.433 ( 0.000 -0.828 -1.670) 1.864 3.494 ( 0.000 3.861 -0.954) 3.977 3.508 ( 0.000 -1.292 -3.586) 3.811 3.579 ( 0.000 -0.163 -0.894) 0.909 3.584 ( 0.000 0.537 0.320) 0.625 3.644 ( 0.000 -3.732 5.443) 6.600 3.762 ( 0.000 -0.368 2.166) 2.197 3.776 ( 0.000 1.252 -0.293) 1.286 3.846 ( 0.000 -2.632 0.699) 2.723 3.890 ( 0.000 -1.348 -2.161) 2.547 3.951 ( 0.000 1.677 2.048) 2.646 3.988 ( 0.000 0.308 -0.271) 0.411 3.991 ( 0.000 0.835 -0.619) 1.040 4.075 ( 0.000 -1.435 -0.739) 1.614 4.088 ( 0.000 0.698 1.635) 1.777 4.246 ( 0.000 -2.701 -4.935) 5.625 4.608 ( 0.000 2.147 0.266) 2.164 4.613 ( 0.000 2.181 0.171) 2.187 4.676 ( 0.000 0.934 1.005) 1.372 4.679 ( 0.000 0.613 1.132) 1.287 5.345 ( 0.000 0.240 4.067) 4.074 5.404 ( 0.000 -0.686 1.171) 1.357 5.494 ( 0.000 -1.781 3.058) 3.539 5.543 ( 0.000 -3.623 1.460) 3.906 6.556 ( 0.000 0.874 0.877) 1.238 6.624 ( 0.000 -1.047 -2.106) 2.352 6.650 ( 0.000 -2.632 1.795) 3.186 6.696 ( 0.000 -3.275 -0.539) 3.319 7.162 ( 0.000 4.256 0.213) 4.261 7.197 ( 0.000 5.423 -2.283) 5.884 7.311 ( 0.000 0.406 0.215) 0.460 7.323 ( 0.000 -0.406 -0.226) 0.464 ======================= Grid point 34 (16/24) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 1.525 5.266 5.767) 7.957 0.644 ( -6.083 3.522 3.767) 7.975 0.672 ( 4.564 -0.535 7.939) 9.173 0.801 ( -4.096 -3.063 4.033) 6.513 0.876 ( 0.021 -1.970 -1.969) 2.785 0.904 ( -1.532 -0.046 0.103) 1.536 0.972 ( 2.710 6.180 3.378) 7.546 1.028 ( -0.357 1.894 -2.618) 3.251 1.048 ( 0.885 3.428 -1.789) 3.966 1.082 ( -0.969 -1.187 -5.200) 5.421 1.128 ( 0.940 1.346 -1.032) 1.939 1.136 ( 0.666 -2.243 -0.996) 2.543 1.211 ( 3.892 2.142 1.278) 4.622 1.239 ( 1.262 -5.625 -1.737) 6.021 1.302 ( 1.065 2.341 -1.173) 2.827 1.329 ( -2.526 -3.901 -0.233) 4.653 1.393 ( -0.796 -2.475 0.611) 2.670 1.428 ( -0.284 -1.143 0.219) 1.198 1.447 ( 1.100 -1.333 -1.688) 2.416 1.484 ( -0.925 -1.542 -2.459) 3.047 1.500 ( 0.183 0.481 -0.599) 0.790 1.527 ( -0.328 0.006 -0.885) 0.944 1.573 ( -0.072 1.240 -1.240) 1.756 1.592 ( -0.982 1.138 -1.338) 2.013 1.653 ( -0.053 2.573 -0.556) 2.633 1.664 ( -0.185 3.381 -0.634) 3.445 1.709 ( 0.177 3.253 0.313) 3.273 1.722 ( -0.978 4.151 -0.008) 4.265 1.874 ( -1.055 1.266 0.513) 1.726 1.908 ( -3.639 -0.640 -1.146) 3.868 1.994 ( 2.024 -1.875 0.907) 2.904 2.030 ( 1.431 -0.392 -1.000) 1.789 2.070 ( -0.084 0.765 3.073) 3.168 2.107 ( -0.939 1.410 1.611) 2.338 2.139 ( 1.211 1.204 1.463) 2.249 2.187 ( -1.117 -0.345 1.928) 2.255 2.195 ( 0.104 -1.468 1.240) 1.924 2.213 ( -0.870 0.294 0.428) 1.013 2.269 ( 0.856 -0.285 -2.946) 3.081 2.281 ( 0.130 -2.186 -2.725) 3.496 2.336 ( 1.750 -1.350 -1.657) 2.762 2.367 ( 0.260 -0.338 -1.202) 1.275 2.381 ( 0.892 -0.831 0.843) 1.482 2.390 ( 0.350 0.647 0.773) 1.067 2.427 ( -0.002 -0.812 1.422) 1.638 2.433 ( -0.178 0.006 -0.896) 0.914 2.473 ( 0.186 0.238 -0.767) 0.824 2.481 ( -0.935 -0.067 -0.574) 1.099 2.522 ( 1.808 1.832 1.362) 2.912 2.545 ( 0.119 -0.718 1.297) 1.487 2.570 ( 0.494 -0.923 1.843) 2.120 2.590 ( -0.703 1.062 0.505) 1.370 2.601 ( 2.054 -0.897 0.210) 2.251 2.612 ( 2.367 0.555 -2.033) 3.170 2.640 ( -1.244 -1.368 0.448) 1.902 2.660 ( -1.016 -0.166 -2.410) 2.621 2.671 ( -0.117 1.354 0.917) 1.640 2.696 ( -1.668 2.063 2.436) 3.601 2.796 ( 2.705 2.317 -2.630) 4.427 2.802 ( 0.494 -1.697 2.076) 2.726 2.844 ( -2.423 -1.940 1.974) 3.678 2.894 ( -3.818 3.236 -2.960) 5.815 2.971 ( 2.590 -2.714 -1.004) 3.884 3.009 ( -0.806 -0.580 0.660) 1.192 3.062 ( 1.041 1.075 0.164) 1.506 3.112 ( -0.931 0.158 -3.565) 3.688 3.132 ( 1.210 -0.526 -1.522) 2.014 3.168 ( -1.336 -0.845 -1.159) 1.960 3.217 ( -0.678 -1.122 2.289) 2.638 3.238 ( -2.256 -0.987 1.369) 2.817 3.277 ( -0.268 -3.130 -0.149) 3.145 3.291 ( -1.062 -2.134 -0.359) 2.410 3.360 ( 0.972 0.455 0.254) 1.103 3.372 ( -0.223 0.790 -0.078) 0.825 3.390 ( 2.625 0.576 -0.207) 2.695 3.410 ( -0.332 0.303 0.213) 0.497 3.438 ( 0.495 2.154 -1.206) 2.518 3.471 ( -1.500 3.340 0.039) 3.662 3.531 ( 1.547 -0.041 -5.810) 6.013 3.567 ( -1.231 -0.065 -4.463) 4.630 3.598 ( 1.887 -0.400 4.640) 5.024 3.661 ( -2.338 -1.186 2.875) 3.891 3.711 ( 2.111 -2.667 4.918) 5.980 3.786 ( -3.263 -3.880 2.442) 5.628 3.862 ( 3.645 1.836 -0.148) 4.084 3.924 ( -1.282 2.430 -0.844) 2.874 3.978 ( 0.638 -0.270 -0.912) 1.145 3.983 ( -0.320 0.458 -0.111) 0.570 4.020 ( 5.474 -0.728 -1.588) 5.746 4.075 ( -0.066 -1.012 -0.555) 1.156 4.080 ( -0.229 -0.530 1.116) 1.256 4.169 ( -5.843 -2.165 -3.304) 7.053 4.621 ( 1.133 2.075 0.659) 2.454 4.637 ( 0.635 1.710 0.259) 1.842 4.667 ( 0.001 1.177 0.690) 1.365 4.679 ( -0.313 0.742 0.543) 0.971 5.383 ( 3.139 -0.201 3.930) 5.033 5.433 ( 2.302 -1.145 1.279) 2.872 5.462 ( -2.940 -1.327 3.235) 4.568 5.495 ( -3.138 -2.287 1.877) 4.313 6.565 ( 0.851 0.575 0.699) 1.242 6.594 ( -1.562 -0.238 -0.004) 1.580 6.677 ( 1.157 -3.303 -0.336) 3.515 6.693 ( -0.335 -3.415 -0.634) 3.489 7.168 ( 0.518 4.359 -0.119) 4.391 7.184 ( -0.857 4.905 -1.234) 5.130 7.313 ( 0.172 0.175 0.091) 0.262 7.319 ( -0.284 -0.240 -0.112) 0.388 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 5.426 3.730) 6.585 0.671 ( 0.000 -1.740 0.590) 1.837 0.778 ( 0.000 0.590 0.472) 0.756 0.835 ( 0.000 -1.886 -0.596) 1.978 0.847 ( 0.000 2.522 3.174) 4.054 0.886 ( 0.000 -0.726 4.030) 4.095 0.977 ( 0.000 -1.435 3.227) 3.531 0.990 ( 0.000 -2.692 1.298) 2.989 1.060 ( 0.000 -0.852 -3.345) 3.452 1.080 ( 0.000 -0.148 -3.560) 3.563 1.119 ( 0.000 0.986 -1.275) 1.612 1.183 ( 0.000 7.009 3.208) 7.709 1.193 ( 0.000 -1.412 -5.997) 6.161 1.270 ( 0.000 6.085 0.352) 6.095 1.275 ( 0.000 -1.653 -0.799) 1.836 1.313 ( 0.000 1.100 -0.431) 1.181 1.369 ( 0.000 -4.245 -2.147) 4.757 1.389 ( 0.000 -3.360 -1.808) 3.816 1.425 ( 0.000 0.936 -0.419) 1.025 1.455 ( 0.000 -3.186 -1.090) 3.368 1.492 ( 0.000 0.610 -2.076) 2.164 1.526 ( 0.000 -1.949 -4.943) 5.313 1.613 ( 0.000 4.991 3.133) 5.893 1.666 ( 0.000 1.228 0.510) 1.329 1.714 ( 0.000 1.841 0.935) 2.065 1.729 ( 0.000 3.299 0.204) 3.305 1.750 ( 0.000 -1.271 1.068) 1.660 1.750 ( 0.000 2.079 0.381) 2.113 1.905 ( 0.000 -1.726 -0.029) 1.726 1.920 ( 0.000 -2.407 -0.566) 2.472 1.954 ( 0.000 0.634 -0.300) 0.701 1.957 ( 0.000 -0.881 -0.594) 1.063 2.093 ( 0.000 0.527 4.378) 4.410 2.098 ( 0.000 -0.068 4.060) 4.061 2.197 ( 0.000 0.036 1.849) 1.849 2.203 ( 0.000 0.215 1.195) 1.214 2.209 ( 0.000 3.131 0.324) 3.148 2.221 ( 0.000 -0.686 -1.274) 1.447 2.233 ( 0.000 -0.721 -1.413) 1.586 2.269 ( 0.000 -1.320 -1.938) 2.344 2.317 ( 0.000 -0.156 2.870) 2.874 2.324 ( 0.000 -0.700 3.892) 3.954 2.385 ( 0.000 1.831 -2.142) 2.818 2.409 ( 0.000 1.609 0.340) 1.645 2.424 ( 0.000 -0.540 -0.343) 0.640 2.439 ( 0.000 -0.470 2.365) 2.411 2.453 ( 0.000 -0.202 -0.329) 0.386 2.464 ( 0.000 -1.678 -1.980) 2.595 2.547 ( 0.000 0.175 -0.913) 0.929 2.548 ( 0.000 2.008 -0.250) 2.023 2.552 ( 0.000 -0.021 0.454) 0.455 2.561 ( 0.000 0.101 0.092) 0.137 2.573 ( 0.000 0.215 -1.048) 1.069 2.610 ( 0.000 -2.963 -1.719) 3.425 2.632 ( 0.000 0.677 -1.056) 1.254 2.642 ( 0.000 -0.826 -0.483) 0.957 2.712 ( 0.000 2.290 0.692) 2.393 2.742 ( 0.000 -0.987 -0.342) 1.044 2.777 ( 0.000 2.352 1.469) 2.773 2.795 ( 0.000 0.788 -2.584) 2.701 2.857 ( 0.000 -2.046 -2.192) 2.998 2.860 ( 0.000 -2.498 4.827) 5.435 3.009 ( 0.000 2.550 -3.794) 4.571 3.024 ( 0.000 0.369 -0.410) 0.552 3.066 ( 0.000 -0.799 -0.530) 0.959 3.071 ( 0.000 -0.877 -0.355) 0.947 3.143 ( 0.000 0.610 -1.341) 1.473 3.152 ( 0.000 -0.597 -1.519) 1.632 3.214 ( 0.000 -1.603 3.149) 3.534 3.227 ( 0.000 -2.808 -0.465) 2.846 3.270 ( 0.000 0.442 0.079) 0.449 3.285 ( 0.000 -1.048 -0.306) 1.092 3.350 ( 0.000 0.914 0.441) 1.015 3.362 ( 0.000 0.117 -0.543) 0.555 3.380 ( 0.000 1.025 0.783) 1.290 3.409 ( 0.000 -1.676 -0.236) 1.693 3.474 ( 0.000 2.297 -3.018) 3.793 3.492 ( 0.000 -0.269 -2.241) 2.257 3.558 ( 0.000 2.398 -2.541) 3.494 3.570 ( 0.000 -0.554 -0.522) 0.762 3.584 ( 0.000 -1.934 5.017) 5.377 3.589 ( 0.000 -0.354 -0.443) 0.567 3.762 ( 0.000 0.556 1.164) 1.291 3.781 ( 0.000 -1.012 -0.998) 1.421 3.819 ( 0.000 0.627 1.655) 1.770 3.853 ( 0.000 -2.347 -0.869) 2.502 3.976 ( 0.000 0.999 0.276) 1.037 3.989 ( 0.000 -0.353 0.040) 0.355 4.012 ( 0.000 1.411 0.019) 1.411 4.043 ( 0.000 -1.842 -0.242) 1.858 4.120 ( 0.000 2.725 -1.132) 2.951 4.183 ( 0.000 -3.720 -3.345) 5.003 4.650 ( 0.000 1.860 1.043) 2.132 4.654 ( 0.000 1.625 0.952) 1.883 4.685 ( 0.000 -0.014 0.770) 0.770 4.687 ( 0.000 0.019 0.607) 0.608 5.358 ( 0.000 1.215 3.404) 3.614 5.385 ( 0.000 -1.368 2.297) 2.673 5.465 ( 0.000 -0.644 2.543) 2.623 5.482 ( 0.000 -2.356 2.435) 3.388 6.581 ( 0.000 1.719 0.493) 1.788 6.605 ( 0.000 -0.841 -0.591) 1.027 6.615 ( 0.000 -0.879 0.731) 1.143 6.634 ( 0.000 -2.849 -0.191) 2.855 7.244 ( 0.000 4.036 -0.034) 4.036 7.280 ( 0.000 2.982 -2.350) 3.796 7.302 ( 0.000 -1.919 -0.416) 1.964 7.312 ( 0.000 -0.561 -1.101) 1.236 ======================= Grid point 37 (18/24) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 4.757 4.943 1.811) 7.095 0.687 ( 1.203 1.612 2.642) 3.321 0.736 ( -2.850 2.220 0.479) 3.644 0.763 ( -4.267 -0.533 1.203) 4.465 0.843 ( 1.944 1.198 3.002) 3.772 0.911 ( -0.381 0.396 3.648) 3.690 0.958 ( -1.020 -4.337 1.716) 4.775 1.010 ( -1.199 -5.026 3.358) 6.162 1.070 ( 1.487 0.651 -3.015) 3.424 1.091 ( 0.594 1.900 -3.611) 4.123 1.122 ( 0.936 -2.330 -2.247) 3.370 1.170 ( -1.364 1.870 0.146) 2.320 1.202 ( 0.877 1.710 -3.159) 3.697 1.230 ( -2.215 3.284 -0.633) 4.011 1.306 ( 0.756 -2.595 -0.052) 2.704 1.325 ( 1.735 0.175 -1.322) 2.188 1.347 ( -1.261 -3.981 -1.134) 4.327 1.370 ( 1.938 0.490 -3.344) 3.896 1.425 ( -2.015 0.238 -1.589) 2.577 1.457 ( -1.930 -1.950 -1.928) 3.353 1.533 ( 3.514 2.322 -1.503) 4.472 1.557 ( 2.257 0.502 -2.322) 3.277 1.604 ( -0.865 2.304 0.626) 2.539 1.622 ( -2.760 1.243 -0.568) 3.080 1.699 ( -0.404 2.285 0.112) 2.323 1.720 ( -1.549 3.180 -0.154) 3.540 1.753 ( 0.757 -0.337 1.691) 1.883 1.759 ( 0.348 -0.773 1.522) 1.742 1.900 ( -0.162 1.456 0.285) 1.493 1.922 ( -1.489 3.729 -0.440) 4.039 1.951 ( 2.808 -3.048 1.690) 4.476 2.000 ( 0.552 -3.301 -0.313) 3.361 2.086 ( 0.850 1.010 3.367) 3.616 2.105 ( 1.153 -0.851 2.578) 2.950 2.159 ( -3.076 0.341 1.561) 3.467 2.172 ( -2.549 -0.569 0.830) 2.741 2.209 ( -0.046 2.090 1.226) 2.424 2.224 ( -0.616 1.122 1.252) 1.790 2.241 ( 0.612 -1.451 -1.180) 1.968 2.258 ( -0.213 -1.469 -0.176) 1.495 2.317 ( 1.367 -0.008 -0.611) 1.498 2.344 ( 1.641 -2.281 0.920) 2.957 2.370 ( -2.049 0.319 -1.547) 2.587 2.387 ( -1.736 -1.188 -0.521) 2.167 2.427 ( 2.110 1.959 -0.265) 2.892 2.460 ( 0.623 0.195 -1.845) 1.957 2.469 ( 0.048 0.137 -1.189) 1.198 2.480 ( 0.099 -0.288 -0.819) 0.874 2.534 ( 0.401 0.032 0.929) 1.013 2.537 ( 0.142 -0.102 0.553) 0.580 2.554 ( -0.094 -0.127 1.525) 1.533 2.576 ( -1.255 -1.882 0.824) 2.407 2.609 ( 2.002 1.012 -0.637) 2.331 2.621 ( 2.356 0.006 -1.176) 2.633 2.638 ( -0.184 0.971 -0.336) 1.043 2.654 ( -0.028 -0.496 -1.107) 1.213 2.705 ( 0.770 2.263 1.477) 2.809 2.732 ( -0.593 1.070 2.629) 2.899 2.768 ( -0.692 -1.266 1.585) 2.144 2.789 ( -2.159 -2.324 2.404) 3.980 2.864 ( 3.673 3.317 -2.351) 5.479 2.920 ( 3.326 -2.566 -1.731) 4.544 2.958 ( -3.813 2.847 -3.372) 5.832 2.994 ( -2.691 -1.102 -1.746) 3.392 3.077 ( 1.802 1.029 0.556) 2.148 3.106 ( 1.748 -1.449 -0.549) 2.336 3.123 ( -1.384 0.301 -1.579) 2.121 3.144 ( -1.417 -1.562 -0.876) 2.283 3.200 ( 0.057 -0.212 1.400) 1.417 3.219 ( 0.195 -2.290 0.036) 2.299 3.235 ( -2.358 0.523 -0.181) 2.422 3.256 ( -2.065 -1.559 -0.474) 2.630 3.370 ( 1.093 0.673 0.502) 1.378 3.382 ( 0.600 -0.003 0.674) 0.902 3.389 ( 0.710 0.094 0.591) 0.929 3.403 ( -0.464 -0.825 0.412) 1.032 3.491 ( 1.716 2.437 -2.435) 3.849 3.516 ( 1.595 0.126 -2.671) 3.114 3.539 ( -1.203 1.556 -2.845) 3.459 3.563 ( -1.294 -0.550 -3.309) 3.595 3.598 ( 2.145 0.926 3.447) 4.164 3.632 ( 2.681 -2.067 2.195) 4.035 3.681 ( -3.715 0.353 2.204) 4.334 3.718 ( -3.780 -3.128 1.530) 5.139 3.899 ( 4.452 2.179 -0.359) 4.970 3.941 ( 4.008 -1.780 -1.677) 4.695 3.970 ( -0.765 0.984 0.086) 1.249 3.987 ( -0.377 -0.340 -0.115) 0.521 4.023 ( 1.695 1.057 -0.287) 2.018 4.049 ( 0.722 -1.538 -0.206) 1.712 4.082 ( -2.535 1.037 -0.896) 2.881 4.120 ( -4.753 -2.691 -2.295) 5.924 4.662 ( 0.844 1.847 0.998) 2.263 4.670 ( 0.650 1.339 0.734) 1.660 4.684 ( -0.044 0.267 0.871) 0.912 4.688 ( -0.048 -0.024 0.619) 0.621 5.386 ( 2.279 0.683 3.187) 3.977 5.407 ( 1.795 -1.442 2.220) 3.198 5.442 ( -2.078 -0.441 2.655) 3.400 5.454 ( -2.065 -1.680 2.392) 3.579 6.585 ( 0.337 1.519 0.384) 1.603 6.596 ( -0.566 0.637 0.051) 0.854 6.621 ( 0.403 -2.311 0.089) 2.348 6.630 ( -0.341 -2.881 -0.152) 2.905 7.250 ( 0.490 3.860 -0.420) 3.914 7.267 ( -0.914 3.411 -1.566) 3.863 7.302 ( 0.082 -1.723 -0.363) 1.763 7.307 ( -0.330 -1.037 -0.786) 1.342 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 0.000 -10.013) 10.013 0.753 ( 0.000 0.000 10.013) 10.013 0.759 ( 0.000 0.000 -0.588) 0.588 0.759 ( 0.000 0.000 0.588) 0.588 0.901 ( 0.000 0.000 -1.493) 1.493 0.901 ( 0.000 0.000 1.493) 1.493 0.905 ( 0.000 0.000 -11.391) 11.391 0.905 ( 0.000 0.000 11.391) 11.391 1.044 ( 0.000 0.000 -5.537) 5.537 1.044 ( 0.000 0.000 5.537) 5.537 1.064 ( 0.000 0.000 -2.540) 2.540 1.064 ( 0.000 0.000 2.540) 2.540 1.237 ( 0.000 0.000 -3.734) 3.734 1.237 ( 0.000 0.000 3.734) 3.734 1.281 ( 0.000 0.000 -0.715) 0.715 1.281 ( 0.000 0.000 0.715) 0.715 1.421 ( 0.000 0.000 -4.172) 4.172 1.421 ( 0.000 0.000 4.172) 4.172 1.482 ( 0.000 0.000 -0.246) 0.246 1.482 ( 0.000 0.000 0.246) 0.246 1.517 ( 0.000 0.000 -0.420) 0.420 1.517 ( 0.000 0.000 0.420) 0.420 1.595 ( 0.000 0.000 -0.148) 0.148 1.595 ( 0.000 0.000 0.148) 0.148 1.634 ( 0.000 0.000 -1.618) 1.618 1.634 ( 0.000 0.000 1.618) 1.618 1.685 ( 0.000 0.000 -0.382) 0.382 1.685 ( 0.000 0.000 0.382) 0.382 1.938 ( 0.000 0.000 -2.651) 2.651 1.938 ( 0.000 0.000 2.651) 2.651 2.012 ( 0.000 0.000 -0.594) 0.594 2.012 ( 0.000 0.000 0.594) 0.594 2.051 ( 0.000 0.000 -0.047) 0.047 2.051 ( 0.000 0.000 0.047) 0.047 2.146 ( 0.000 0.000 -2.694) 2.694 2.146 ( 0.000 0.000 2.694) 2.694 2.229 ( 0.000 0.000 -1.275) 1.275 2.229 ( 0.000 0.000 1.275) 1.275 2.274 ( 0.000 0.000 -1.059) 1.059 2.274 ( 0.000 0.000 1.059) 1.059 2.297 ( 0.000 0.000 -1.693) 1.693 2.297 ( 0.000 0.000 1.693) 1.693 2.359 ( 0.000 0.000 -2.516) 2.516 2.359 ( 0.000 0.000 2.516) 2.516 2.468 ( 0.000 0.000 -2.009) 2.009 2.468 ( 0.000 0.000 2.009) 2.009 2.487 ( 0.000 0.000 -0.196) 0.196 2.487 ( 0.000 0.000 0.196) 0.196 2.549 ( 0.000 0.000 -0.779) 0.779 2.549 ( 0.000 0.000 0.779) 0.779 2.576 ( 0.000 0.000 -2.418) 2.418 2.576 ( 0.000 0.000 2.418) 2.418 2.619 ( 0.000 0.000 -2.984) 2.984 2.619 ( 0.000 0.000 2.984) 2.984 2.642 ( 0.000 0.000 -2.440) 2.440 2.642 ( 0.000 0.000 2.440) 2.440 2.668 ( 0.000 0.000 -1.256) 1.256 2.668 ( 0.000 0.000 1.256) 1.256 2.778 ( 0.000 0.000 -4.540) 4.540 2.778 ( 0.000 0.000 4.540) 4.540 2.872 ( 0.000 0.000 -0.528) 0.528 2.872 ( 0.000 0.000 0.528) 0.528 3.042 ( 0.000 0.000 -4.821) 4.821 3.042 ( 0.000 0.000 4.821) 4.821 3.054 ( 0.000 0.000 -1.810) 1.810 3.054 ( 0.000 0.000 1.810) 1.810 3.149 ( 0.000 0.000 -3.433) 3.433 3.149 ( 0.000 0.000 3.433) 3.433 3.278 ( 0.000 0.000 -0.639) 0.639 3.278 ( 0.000 0.000 0.639) 0.639 3.314 ( 0.000 0.000 -0.925) 0.925 3.314 ( 0.000 0.000 0.925) 0.925 3.336 ( 0.000 0.000 -0.776) 0.776 3.336 ( 0.000 0.000 0.776) 0.776 3.401 ( 0.000 0.000 -4.181) 4.181 3.401 ( 0.000 0.000 4.181) 4.181 3.406 ( 0.000 0.000 -0.952) 0.952 3.406 ( 0.000 0.000 0.952) 0.952 3.512 ( 0.000 0.000 -3.496) 3.496 3.512 ( 0.000 0.000 3.496) 3.496 3.700 ( 0.000 0.000 -5.317) 5.317 3.700 ( 0.000 0.000 5.317) 5.317 3.816 ( 0.000 0.000 -5.565) 5.565 3.816 ( 0.000 0.000 5.565) 5.565 3.816 ( 0.000 0.000 -2.396) 2.396 3.816 ( 0.000 0.000 2.396) 2.396 3.972 ( 0.000 0.000 -0.329) 0.329 3.972 ( 0.000 0.000 0.329) 0.329 4.042 ( 0.000 0.000 -4.301) 4.301 4.042 ( 0.000 0.000 4.301) 4.301 4.165 ( 0.000 0.000 -5.092) 5.092 4.165 ( 0.000 0.000 5.092) 5.092 4.585 ( 0.000 0.000 -0.176) 0.176 4.585 ( 0.000 0.000 0.176) 0.176 4.680 ( 0.000 0.000 -0.229) 0.229 4.680 ( 0.000 0.000 0.229) 0.229 5.405 ( 0.000 0.000 -1.660) 1.660 5.405 ( 0.000 0.000 1.660) 1.660 5.566 ( 0.000 0.000 -1.868) 1.868 5.566 ( 0.000 0.000 1.868) 1.868 6.583 ( 0.000 0.000 -2.367) 2.367 6.583 ( 0.000 0.000 2.367) 2.367 6.714 ( 0.000 0.000 -1.215) 1.215 6.714 ( 0.000 0.000 1.215) 1.215 7.123 ( 0.000 0.000 -0.364) 0.364 7.123 ( 0.000 0.000 0.364) 0.364 7.319 ( 0.000 0.000 -0.503) 0.503 7.319 ( 0.000 0.000 0.503) 0.503 ======================= Grid point 47 (20/24) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -3.907 0.000 -4.463) 5.932 0.620 ( -3.907 0.000 4.463) 5.932 0.845 ( 0.483 0.000 -1.152) 1.249 0.845 ( 0.483 0.000 1.152) 1.249 0.935 ( 1.949 0.000 -7.641) 7.885 0.935 ( 1.949 0.000 7.641) 7.885 0.937 ( 3.290 0.000 -3.490) 4.796 0.937 ( 3.290 0.000 3.490) 4.796 1.019 ( -2.595 0.000 -2.866) 3.866 1.019 ( -2.595 0.000 2.866) 3.866 1.025 ( -1.355 0.000 -4.312) 4.520 1.025 ( -1.355 0.000 4.312) 4.520 1.282 ( 0.030 0.000 -0.543) 0.543 1.282 ( 0.030 0.000 0.543) 0.543 1.288 ( 2.490 0.000 -1.493) 2.903 1.288 ( 2.490 0.000 1.493) 2.903 1.446 ( 1.380 0.000 -2.294) 2.677 1.446 ( 1.380 0.000 2.294) 2.677 1.496 ( 1.816 0.000 -1.568) 2.399 1.496 ( 1.816 0.000 1.568) 2.399 1.506 ( -0.634 0.000 -0.399) 0.749 1.506 ( -0.634 0.000 0.399) 0.749 1.575 ( -4.144 0.000 -2.037) 4.617 1.575 ( -4.144 0.000 2.037) 4.617 1.602 ( 0.605 0.000 -1.014) 1.181 1.602 ( 0.605 0.000 1.014) 1.181 1.661 ( -1.515 0.000 -1.064) 1.851 1.661 ( -1.515 0.000 1.064) 1.851 1.883 ( -2.447 0.000 -1.536) 2.889 1.883 ( -2.447 0.000 1.536) 2.889 2.014 ( 0.036 0.000 -0.142) 0.147 2.014 ( 0.036 0.000 0.142) 0.147 2.091 ( 0.864 0.000 -1.040) 1.352 2.091 ( 0.864 0.000 1.040) 1.352 2.179 ( 2.376 0.000 -2.359) 3.348 2.179 ( 2.376 0.000 2.359) 3.348 2.218 ( 2.102 0.000 -0.830) 2.260 2.218 ( 2.102 0.000 0.830) 2.260 2.254 ( -2.510 0.000 -1.611) 2.983 2.254 ( -2.510 0.000 1.611) 2.983 2.360 ( 1.601 0.000 -1.274) 2.046 2.360 ( 1.601 0.000 1.274) 2.046 2.367 ( -0.029 0.000 -0.271) 0.273 2.367 ( -0.029 0.000 0.271) 0.273 2.446 ( 0.387 0.000 -1.311) 1.367 2.446 ( 0.387 0.000 1.311) 1.367 2.487 ( 0.035 0.000 -0.220) 0.223 2.487 ( 0.035 0.000 0.220) 0.223 2.547 ( -2.039 0.000 -2.067) 2.904 2.547 ( -2.039 0.000 2.067) 2.904 2.567 ( 0.868 0.000 -0.895) 1.246 2.567 ( 0.868 0.000 0.895) 1.246 2.607 ( -0.272 0.000 -1.574) 1.598 2.607 ( -0.272 0.000 1.574) 1.598 2.659 ( 0.694 0.000 -1.596) 1.741 2.659 ( 0.694 0.000 1.596) 1.741 2.701 ( 2.177 0.000 -3.199) 3.869 2.701 ( 2.177 0.000 3.199) 3.869 2.755 ( -1.839 0.000 -4.321) 4.696 2.755 ( -1.839 0.000 4.321) 4.696 2.885 ( 0.317 0.000 -1.318) 1.355 2.885 ( 0.317 0.000 1.318) 1.355 3.013 ( -1.084 0.000 -3.748) 3.902 3.013 ( -1.084 0.000 3.748) 3.902 3.052 ( -0.113 0.000 -1.034) 1.040 3.052 ( -0.113 0.000 1.034) 1.040 3.133 ( -0.782 0.000 -1.843) 2.002 3.133 ( -0.782 0.000 1.843) 2.002 3.273 ( -0.193 0.000 -2.203) 2.211 3.273 ( -0.193 0.000 2.203) 2.211 3.314 ( -1.843 0.000 -2.267) 2.922 3.314 ( -1.843 0.000 2.267) 2.922 3.343 ( 1.823 0.000 -1.663) 2.468 3.343 ( 1.823 0.000 1.663) 2.468 3.393 ( -1.041 0.000 -1.146) 1.548 3.393 ( -1.041 0.000 1.146) 1.548 3.428 ( 2.699 0.000 -3.596) 4.496 3.428 ( 2.699 0.000 3.596) 4.496 3.487 ( -2.038 0.000 -3.022) 3.646 3.487 ( -2.038 0.000 3.022) 3.646 3.698 ( -0.115 0.000 -2.779) 2.782 3.698 ( -0.115 0.000 2.779) 2.782 3.814 ( -0.129 0.000 -1.379) 1.385 3.814 ( -0.129 0.000 1.379) 1.385 3.875 ( 3.423 0.000 -4.565) 5.706 3.875 ( 3.423 0.000 4.565) 5.706 3.974 ( 0.089 0.000 -0.277) 0.291 3.974 ( 0.089 0.000 0.277) 0.291 4.037 ( -0.573 0.000 -3.897) 3.939 4.037 ( -0.573 0.000 3.897) 3.939 4.130 ( -1.981 0.000 -2.350) 3.074 4.130 ( -1.981 0.000 2.350) 3.074 4.611 ( 1.595 0.000 -0.615) 1.710 4.611 ( 1.595 0.000 0.615) 1.710 4.668 ( -0.937 0.000 -0.577) 1.100 4.668 ( -0.937 0.000 0.577) 1.100 5.442 ( 2.936 0.000 -1.377) 3.243 5.442 ( 2.936 0.000 1.377) 3.243 5.524 ( -3.193 0.000 -1.093) 3.375 5.524 ( -3.193 0.000 1.093) 3.375 6.582 ( -0.057 0.000 -1.168) 1.169 6.582 ( -0.057 0.000 1.168) 1.169 6.715 ( 0.082 0.000 -0.568) 0.574 6.715 ( 0.082 0.000 0.568) 0.574 7.123 ( 0.054 0.000 -0.186) 0.193 7.123 ( 0.054 0.000 0.186) 0.193 7.317 ( -0.066 0.000 -0.255) 0.263 7.317 ( -0.066 0.000 0.255) 0.263 ======================= Grid point 51 (21/24) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -3.924 -6.148) 7.294 0.725 ( 0.000 -3.924 6.148) 7.294 0.774 ( 0.000 1.470 -7.107) 7.257 0.774 ( 0.000 1.470 7.107) 7.257 0.847 ( 0.000 1.767 -1.097) 2.080 0.847 ( 0.000 1.767 1.097) 2.080 0.991 ( 0.000 0.177 -5.346) 5.349 0.991 ( 0.000 0.177 5.346) 5.349 1.032 ( 0.000 1.834 -0.881) 2.034 1.032 ( 0.000 1.834 0.881) 2.034 1.093 ( 0.000 1.852 -1.124) 2.166 1.093 ( 0.000 1.852 1.124) 2.166 1.216 ( 0.000 0.246 -1.591) 1.610 1.216 ( 0.000 0.246 1.591) 1.610 1.301 ( 0.000 -1.139 -5.180) 5.304 1.301 ( 0.000 -1.139 5.180) 5.304 1.426 ( 0.000 0.377 -3.270) 3.292 1.426 ( 0.000 0.377 3.270) 3.292 1.456 ( 0.000 -2.868 -0.977) 3.030 1.456 ( 0.000 -2.868 0.977) 3.030 1.511 ( 0.000 -0.823 -1.014) 1.306 1.511 ( 0.000 -0.823 1.014) 1.306 1.579 ( 0.000 0.452 -0.414) 0.613 1.579 ( 0.000 0.452 0.414) 0.613 1.659 ( 0.000 3.848 -0.274) 3.858 1.659 ( 0.000 3.848 0.274) 3.858 1.720 ( 0.000 2.151 -1.050) 2.393 1.720 ( 0.000 2.151 1.050) 2.393 1.953 ( 0.000 0.284 -1.681) 1.705 1.953 ( 0.000 0.284 1.681) 1.705 1.966 ( 0.000 -2.288 -0.157) 2.293 1.966 ( 0.000 -2.288 0.157) 2.293 2.112 ( 0.000 4.063 -1.194) 4.235 2.112 ( 0.000 4.063 1.194) 4.235 2.160 ( 0.000 1.510 -3.449) 3.765 2.160 ( 0.000 1.510 3.449) 3.765 2.221 ( 0.000 -0.705 -0.737) 1.020 2.221 ( 0.000 -0.705 0.737) 1.020 2.240 ( 0.000 -1.895 -0.272) 1.915 2.240 ( 0.000 -1.895 0.272) 1.915 2.344 ( 0.000 3.156 -0.075) 3.156 2.344 ( 0.000 3.156 0.075) 3.156 2.362 ( 0.000 0.098 -1.921) 1.924 2.362 ( 0.000 0.098 1.921) 1.924 2.460 ( 0.000 -1.661 -0.070) 1.663 2.460 ( 0.000 -1.661 0.070) 1.663 2.474 ( 0.000 -0.277 -1.117) 1.151 2.474 ( 0.000 -0.277 1.117) 1.151 2.536 ( 0.000 -0.851 -0.161) 0.866 2.536 ( 0.000 -0.851 0.161) 0.866 2.574 ( 0.000 -1.023 -0.086) 1.027 2.574 ( 0.000 -1.023 0.086) 1.027 2.614 ( 0.000 0.132 -0.613) 0.627 2.614 ( 0.000 0.132 0.613) 0.627 2.620 ( 0.000 -1.608 -0.138) 1.614 2.620 ( 0.000 -1.608 0.138) 1.614 2.692 ( 0.000 1.818 -1.693) 2.485 2.692 ( 0.000 1.818 1.693) 2.485 2.791 ( 0.000 0.504 -2.436) 2.487 2.791 ( 0.000 0.504 2.436) 2.487 2.870 ( 0.000 0.411 -1.577) 1.630 2.870 ( 0.000 0.411 1.577) 1.630 3.013 ( 0.000 -2.105 -3.493) 4.078 3.013 ( 0.000 -2.105 3.493) 4.078 3.061 ( 0.000 0.033 -0.061) 0.069 3.061 ( 0.000 0.033 0.061) 0.069 3.155 ( 0.000 -0.104 -1.947) 1.950 3.155 ( 0.000 -0.104 1.947) 1.950 3.276 ( 0.000 -0.468 -1.677) 1.741 3.276 ( 0.000 -0.468 1.677) 1.741 3.295 ( 0.000 -2.698 -0.517) 2.747 3.295 ( 0.000 -2.698 0.517) 2.747 3.326 ( 0.000 1.144 -0.668) 1.325 3.326 ( 0.000 1.144 0.668) 1.325 3.401 ( 0.000 0.161 -4.253) 4.256 3.401 ( 0.000 0.161 4.253) 4.256 3.425 ( 0.000 0.891 -0.524) 1.034 3.425 ( 0.000 0.891 0.524) 1.034 3.518 ( 0.000 0.725 -2.827) 2.919 3.518 ( 0.000 0.725 2.827) 2.919 3.673 ( 0.000 -2.498 -3.348) 4.177 3.673 ( 0.000 -2.498 3.348) 4.177 3.784 ( 0.000 -1.353 -0.492) 1.440 3.784 ( 0.000 -1.353 0.492) 1.440 3.843 ( 0.000 0.796 -1.387) 1.599 3.843 ( 0.000 0.796 1.387) 1.599 3.977 ( 0.000 0.395 -0.577) 0.699 3.977 ( 0.000 0.395 0.577) 0.699 4.037 ( 0.000 -0.450 -3.321) 3.351 4.037 ( 0.000 -0.450 3.321) 3.351 4.150 ( 0.000 -1.435 -4.393) 4.622 4.150 ( 0.000 -1.435 4.393) 4.622 4.612 ( 0.000 2.525 -0.179) 2.531 4.612 ( 0.000 2.525 0.179) 2.531 4.689 ( 0.000 0.658 -0.144) 0.673 4.689 ( 0.000 0.658 0.144) 0.673 5.402 ( 0.000 -0.193 -1.501) 1.513 5.402 ( 0.000 -0.193 1.501) 1.513 5.542 ( 0.000 -2.286 -1.444) 2.704 5.542 ( 0.000 -2.286 1.444) 2.704 6.584 ( 0.000 0.177 -1.840) 1.849 6.584 ( 0.000 0.177 1.840) 1.849 6.679 ( 0.000 -2.956 -1.148) 3.171 6.679 ( 0.000 -2.956 1.148) 3.171 7.170 ( 0.000 4.240 -0.721) 4.301 7.170 ( 0.000 4.240 0.721) 4.301 7.317 ( 0.000 -0.290 -0.326) 0.436 7.317 ( 0.000 -0.290 0.326) 0.436 ======================= Grid point 53 (22/24) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -3.327 2.118 -4.012) 5.626 0.641 ( -3.327 2.118 4.012) 5.626 0.820 ( 1.329 -3.706 -3.461) 5.242 0.820 ( 1.329 -3.706 3.461) 5.242 0.881 ( 2.787 1.341 -4.123) 5.155 0.881 ( 2.787 1.341 4.123) 5.155 0.967 ( -2.864 -0.826 -4.283) 5.219 0.967 ( -2.864 -0.826 4.283) 5.219 1.053 ( 1.761 5.207 -3.702) 6.628 1.053 ( 1.761 5.207 3.702) 6.628 1.092 ( 0.018 2.276 -2.505) 3.385 1.092 ( 0.018 2.276 2.505) 3.385 1.233 ( -0.038 -3.812 -1.158) 3.984 1.233 ( -0.038 -3.812 1.158) 3.984 1.305 ( 1.539 0.550 -2.350) 2.862 1.305 ( 1.539 0.550 2.350) 2.862 1.422 ( -0.557 -3.602 -1.542) 3.957 1.422 ( -0.557 -3.602 1.542) 3.957 1.446 ( -1.769 -1.723 -0.871) 2.619 1.446 ( -1.769 -1.723 0.871) 2.619 1.497 ( 0.421 -0.113 -1.371) 1.438 1.497 ( 0.421 -0.113 1.371) 1.438 1.573 ( -0.130 0.974 -0.666) 1.187 1.573 ( -0.130 0.974 0.666) 1.187 1.654 ( -0.546 3.268 -0.416) 3.340 1.654 ( -0.546 3.268 0.416) 3.340 1.720 ( 0.083 4.832 -0.471) 4.855 1.720 ( 0.083 4.832 0.471) 4.855 1.890 ( -2.390 0.363 -0.822) 2.553 1.890 ( -2.390 0.363 0.822) 2.553 2.009 ( 1.766 -0.409 -0.858) 2.006 2.009 ( 1.766 -0.409 0.858) 2.006 2.115 ( -1.161 2.154 -1.047) 2.661 2.115 ( -1.161 2.154 1.047) 2.661 2.177 ( 1.231 -0.793 -2.329) 2.751 2.177 ( 1.231 -0.793 2.329) 2.751 2.214 ( 0.238 0.037 -0.223) 0.328 2.214 ( 0.238 0.037 0.223) 0.328 2.248 ( 0.692 -0.444 -0.742) 1.108 2.248 ( 0.692 -0.444 0.742) 1.108 2.334 ( 0.476 -0.883 -1.518) 1.820 2.334 ( 0.476 -0.883 1.518) 1.820 2.387 ( -0.735 0.391 -0.430) 0.936 2.387 ( -0.735 0.391 0.430) 0.936 2.449 ( -0.194 0.338 -0.731) 0.829 2.449 ( -0.194 0.338 0.731) 0.829 2.461 ( -0.694 -2.135 -0.171) 2.251 2.461 ( -0.694 -2.135 0.171) 2.251 2.544 ( 0.672 0.162 -0.629) 0.935 2.544 ( 0.672 0.162 0.629) 0.935 2.581 ( 0.931 0.561 -0.452) 1.177 2.581 ( 0.931 0.561 0.452) 1.177 2.614 ( -0.461 0.800 -1.660) 1.900 2.614 ( -0.461 0.800 1.660) 1.900 2.634 ( 0.766 -1.945 -1.474) 2.558 2.634 ( 0.766 -1.945 1.474) 2.558 2.720 ( 1.885 1.555 -2.729) 3.663 2.720 ( 1.885 1.555 2.729) 3.663 2.785 ( -0.930 2.658 -3.354) 4.380 2.785 ( -0.930 2.658 3.354) 4.380 2.867 ( -0.101 -1.555 -1.130) 1.925 2.867 ( -0.101 -1.555 1.130) 1.925 2.983 ( -1.466 -2.287 -2.883) 3.961 2.983 ( -1.466 -2.287 2.883) 3.961 3.071 ( 0.818 1.081 -0.828) 1.588 3.071 ( 0.818 1.081 0.828) 1.588 3.135 ( -1.191 0.043 -1.775) 2.138 3.135 ( -1.191 0.043 1.775) 2.138 3.255 ( -1.255 -1.791 -1.201) 2.495 3.255 ( -1.255 -1.791 1.201) 2.495 3.278 ( -0.701 -2.623 -1.174) 2.958 3.278 ( -0.701 -2.623 1.174) 2.958 3.359 ( 1.664 1.212 -0.176) 2.066 3.359 ( 1.664 1.212 0.176) 2.066 3.404 ( -0.770 0.763 -1.086) 1.535 3.404 ( -0.770 0.763 1.086) 1.535 3.440 ( 2.416 1.035 -2.615) 3.707 3.440 ( 2.416 1.035 2.615) 3.707 3.496 ( -1.917 0.892 -2.517) 3.287 3.496 ( -1.917 0.892 2.517) 3.287 3.678 ( 0.261 -1.788 -2.268) 2.899 3.678 ( 0.261 -1.788 2.268) 2.899 3.773 ( -0.547 -3.143 -1.894) 3.710 3.773 ( -0.547 -3.143 1.894) 3.710 3.896 ( 3.251 1.230 -3.017) 4.603 3.896 ( 3.251 1.230 3.017) 4.603 3.976 ( -0.137 0.241 -0.587) 0.649 3.976 ( -0.137 0.241 0.587) 0.649 4.033 ( -0.411 -0.250 -2.992) 3.031 4.033 ( -0.411 -0.250 2.992) 3.031 4.114 ( -2.037 -1.499 -2.064) 3.265 4.114 ( -2.037 -1.499 2.064) 3.265 4.633 ( 1.341 2.154 -0.501) 2.586 4.633 ( 1.341 2.154 0.501) 2.586 4.680 ( -0.679 1.031 -0.425) 1.306 4.680 ( -0.679 1.031 0.425) 1.306 5.434 ( 2.585 -0.640 -1.212) 2.926 5.434 ( 2.585 -0.640 1.212) 2.926 5.506 ( -2.760 -1.711 -0.891) 3.368 5.506 ( -2.760 -1.711 0.891) 3.368 6.583 ( -0.068 0.169 -0.909) 0.927 6.583 ( -0.068 0.169 0.909) 0.927 6.681 ( 0.057 -3.031 -0.551) 3.081 6.681 ( 0.057 -3.031 0.551) 3.081 7.170 ( -0.028 4.134 -0.352) 4.149 7.170 ( -0.028 4.134 0.352) 4.149 7.316 ( -0.062 -0.290 -0.164) 0.339 7.316 ( -0.062 -0.290 0.164) 0.339 ======================= Grid point 57 (23/24) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.000 -2.083 -3.747) 4.287 0.660 ( 0.000 -2.083 3.747) 4.287 0.798 ( 0.000 0.842 -2.673) 2.803 0.798 ( 0.000 0.842 2.673) 2.803 0.917 ( 0.000 3.651 -2.443) 4.393 0.917 ( 0.000 3.651 2.443) 4.393 0.992 ( 0.000 1.085 -0.510) 1.199 0.992 ( 0.000 1.085 0.510) 1.199 1.018 ( 0.000 -1.905 -1.035) 2.168 1.018 ( 0.000 -1.905 1.035) 2.168 1.126 ( 0.000 -1.219 -0.051) 1.220 1.126 ( 0.000 -1.219 0.051) 1.220 1.243 ( 0.000 3.117 -2.646) 4.088 1.243 ( 0.000 3.117 2.646) 4.088 1.288 ( 0.000 1.210 -1.875) 2.232 1.288 ( 0.000 1.210 1.875) 2.232 1.364 ( 0.000 -5.666 -0.971) 5.749 1.364 ( 0.000 -5.666 0.971) 5.749 1.435 ( 0.000 0.102 -1.673) 1.676 1.435 ( 0.000 0.102 1.673) 1.676 1.468 ( 0.000 -1.856 -0.156) 1.863 1.468 ( 0.000 -1.856 0.156) 1.863 1.655 ( 0.000 3.674 -1.153) 3.850 1.655 ( 0.000 3.674 1.153) 3.850 1.731 ( 0.000 3.316 -0.270) 3.327 1.731 ( 0.000 3.316 0.270) 3.327 1.755 ( 0.000 1.243 -0.291) 1.277 1.755 ( 0.000 1.243 0.291) 1.277 1.912 ( 0.000 -1.945 -0.293) 1.967 1.912 ( 0.000 -1.945 0.293) 1.967 1.952 ( 0.000 -1.301 -0.200) 1.317 1.952 ( 0.000 -1.301 0.200) 1.317 2.175 ( 0.000 2.067 -2.416) 3.180 2.175 ( 0.000 2.067 2.416) 3.180 2.191 ( 0.000 0.983 -4.008) 4.127 2.191 ( 0.000 0.983 4.008) 4.127 2.211 ( 0.000 0.045 -0.363) 0.365 2.211 ( 0.000 0.045 0.363) 0.365 2.221 ( 0.000 -0.210 -0.124) 0.244 2.221 ( 0.000 -0.210 0.124) 0.244 2.359 ( 0.000 -0.235 -0.573) 0.619 2.359 ( 0.000 -0.235 0.573) 0.619 2.386 ( 0.000 0.425 -1.241) 1.312 2.386 ( 0.000 0.425 1.241) 1.312 2.435 ( 0.000 0.184 -1.211) 1.224 2.435 ( 0.000 0.184 1.211) 1.224 2.472 ( 0.000 -0.139 -0.042) 0.145 2.472 ( 0.000 -0.139 0.042) 0.145 2.518 ( 0.000 -0.818 -0.051) 0.819 2.518 ( 0.000 -0.818 0.051) 0.819 2.564 ( 0.000 0.080 -0.103) 0.131 2.564 ( 0.000 0.080 0.103) 0.131 2.578 ( 0.000 -1.885 -1.383) 2.337 2.578 ( 0.000 -1.885 1.383) 2.337 2.627 ( 0.000 0.476 -0.372) 0.604 2.627 ( 0.000 0.476 0.372) 0.604 2.724 ( 0.000 1.250 -0.725) 1.445 2.724 ( 0.000 1.250 0.725) 1.445 2.779 ( 0.000 -1.057 -0.076) 1.060 2.779 ( 0.000 -1.057 0.076) 1.060 2.904 ( 0.000 2.543 -3.921) 4.673 2.904 ( 0.000 2.543 3.921) 4.673 2.974 ( 0.000 -1.940 -3.611) 4.099 2.974 ( 0.000 -1.940 3.611) 4.099 3.058 ( 0.000 -0.176 -0.270) 0.322 3.058 ( 0.000 -0.176 0.270) 0.322 3.132 ( 0.000 -1.616 -0.092) 1.619 3.132 ( 0.000 -1.616 0.092) 1.619 3.255 ( 0.000 -0.836 -1.356) 1.593 3.255 ( 0.000 -0.836 1.356) 1.593 3.271 ( 0.000 -0.285 -0.399) 0.490 3.271 ( 0.000 -0.285 0.399) 0.490 3.351 ( 0.000 0.988 -0.201) 1.008 3.351 ( 0.000 0.988 0.201) 1.008 3.410 ( 0.000 0.732 -3.147) 3.232 3.410 ( 0.000 0.732 3.147) 3.232 3.426 ( 0.000 -0.653 -1.578) 1.708 3.426 ( 0.000 -0.653 1.578) 1.708 3.536 ( 0.000 0.833 -0.817) 1.167 3.536 ( 0.000 0.833 0.817) 1.167 3.631 ( 0.000 -1.443 -0.807) 1.653 3.631 ( 0.000 -1.443 0.807) 1.653 3.765 ( 0.000 -0.593 -0.048) 0.595 3.765 ( 0.000 -0.593 0.048) 0.595 3.848 ( 0.000 0.000 -0.523) 0.523 3.848 ( 0.000 0.000 0.523) 0.523 3.982 ( 0.000 0.066 -0.473) 0.477 3.982 ( 0.000 0.066 0.473) 0.477 4.033 ( 0.000 0.057 -1.234) 1.236 4.033 ( 0.000 0.057 1.234) 1.236 4.123 ( 0.000 -1.056 -1.985) 2.248 4.123 ( 0.000 -1.056 1.985) 2.248 4.662 ( 0.000 2.260 -0.129) 2.264 4.662 ( 0.000 2.260 0.129) 2.264 4.693 ( 0.000 -0.377 -0.015) 0.377 4.693 ( 0.000 -0.377 0.015) 0.377 5.402 ( 0.000 0.150 -0.760) 0.775 5.402 ( 0.000 0.150 0.760) 0.775 5.499 ( 0.000 -1.628 -0.612) 1.740 5.499 ( 0.000 -1.628 0.612) 1.740 6.592 ( 0.000 0.787 -0.635) 1.011 6.592 ( 0.000 0.787 0.635) 1.011 6.627 ( 0.000 -2.167 -0.522) 2.229 6.627 ( 0.000 -2.167 0.522) 2.229 7.250 ( 0.000 3.702 -0.729) 3.773 7.250 ( 0.000 3.702 0.729) 3.773 7.301 ( 0.000 -1.654 -0.174) 1.663 7.301 ( 0.000 -1.654 0.174) 1.663 ======================= Grid point 59 (24/24) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.694 1.811 -2.639) 3.275 0.684 ( 0.694 1.811 2.639) 3.275 0.765 ( -1.128 -1.765 -1.991) 2.890 0.765 ( -1.128 -1.765 1.991) 2.890 0.919 ( 2.074 2.011 -3.983) 4.920 0.919 ( 2.074 2.011 3.983) 4.920 0.999 ( -2.464 3.708 -3.531) 5.682 0.999 ( -2.464 3.708 3.531) 5.682 1.055 ( 3.007 -1.924 -1.490) 3.869 1.055 ( 3.007 -1.924 1.490) 3.869 1.115 ( -1.163 -5.273 -2.985) 6.170 1.115 ( -1.163 -5.273 2.985) 6.170 1.197 ( -1.859 5.116 -1.388) 5.617 1.197 ( -1.859 5.116 1.388) 5.617 1.317 ( -1.367 -5.105 -0.098) 5.286 1.317 ( -1.367 -5.105 0.098) 5.286 1.332 ( 3.282 -0.007 -1.004) 3.432 1.332 ( 3.282 -0.007 1.004) 3.432 1.428 ( -3.418 -0.206 -1.194) 3.626 1.428 ( -3.418 -0.206 1.194) 3.626 1.522 ( 4.329 0.774 -0.695) 4.452 1.522 ( 4.329 0.774 0.695) 4.452 1.609 ( -2.911 2.094 -0.345) 3.603 1.609 ( -2.911 2.094 0.345) 3.603 1.709 ( -0.956 3.482 -0.718) 3.681 1.709 ( -0.956 3.482 0.718) 3.681 1.775 ( 0.610 -1.133 -0.161) 1.297 1.775 ( 0.610 -1.133 0.161) 1.297 1.911 ( -0.024 3.344 -0.684) 3.413 1.911 ( -0.024 3.344 0.684) 3.413 1.985 ( 2.375 -2.933 -1.299) 3.991 1.985 ( 2.375 -2.933 1.299) 3.991 2.150 ( -2.437 0.654 -2.244) 3.377 2.150 ( -2.437 0.654 2.244) 3.377 2.157 ( -2.064 -0.078 -1.840) 2.766 2.157 ( -2.064 -0.078 1.840) 2.766 2.226 ( 1.039 0.517 -0.338) 1.209 2.226 ( 1.039 0.517 0.338) 1.209 2.242 ( 2.061 0.101 -1.107) 2.342 2.242 ( 2.061 0.101 1.107) 2.342 2.332 ( -1.431 0.661 -1.670) 2.296 2.332 ( -1.431 0.661 1.670) 2.296 2.371 ( -1.015 -2.053 -1.288) 2.628 2.371 ( -1.015 -2.053 1.288) 2.628 2.436 ( 0.378 0.013 -0.601) 0.710 2.436 ( 0.378 0.013 0.601) 0.710 2.458 ( -0.962 0.251 -0.568) 1.145 2.458 ( -0.962 0.251 0.568) 1.145 2.546 ( 1.261 0.128 -0.047) 1.268 2.546 ( 1.261 0.128 0.047) 1.268 2.579 ( 0.010 -1.348 -0.817) 1.576 2.579 ( 0.010 -1.348 0.817) 1.576 2.604 ( 2.450 0.220 -0.164) 2.465 2.604 ( 2.450 0.220 0.164) 2.465 2.634 ( -0.095 0.597 -0.213) 0.641 2.634 ( -0.095 0.597 0.213) 0.641 2.754 ( 2.009 1.917 -2.242) 3.569 2.754 ( 2.009 1.917 2.242) 3.569 2.800 ( 1.305 -1.681 -1.358) 2.524 2.800 ( 1.305 -1.681 1.358) 2.524 2.874 ( -1.893 2.814 -3.250) 4.697 2.874 ( -1.893 2.814 3.250) 4.697 2.937 ( -2.141 -2.566 -3.002) 4.492 2.937 ( -2.141 -2.566 3.002) 4.492 3.085 ( 1.917 0.479 -0.779) 2.123 3.085 ( 1.917 0.479 0.779) 2.123 3.126 ( -0.695 -0.874 -0.830) 1.391 3.126 ( -0.695 -0.874 0.830) 1.391 3.227 ( -1.740 -0.572 -0.707) 1.963 3.227 ( -1.740 -0.572 0.707) 1.963 3.238 ( -1.377 -1.528 -1.557) 2.579 3.238 ( -1.377 -1.528 1.557) 2.579 3.382 ( 1.529 0.973 -0.675) 1.934 3.382 ( 1.529 0.973 0.675) 1.934 3.412 ( -0.452 -0.019 -0.764) 0.888 3.412 ( -0.452 -0.019 0.764) 0.888 3.457 ( 2.726 0.568 -0.881) 2.920 3.457 ( 2.726 0.568 0.881) 2.920 3.514 ( -1.897 0.774 -0.867) 2.225 3.514 ( -1.897 0.774 0.867) 2.225 3.651 ( 1.557 -0.771 -1.106) 2.060 3.651 ( 1.557 -0.771 1.106) 2.060 3.720 ( -2.588 -1.970 -1.239) 3.480 3.720 ( -2.588 -1.970 1.239) 3.480 3.911 ( 3.900 0.420 -1.287) 4.128 3.911 ( 3.900 0.420 1.287) 4.128 3.978 ( -0.766 -0.123 -0.654) 1.015 3.978 ( -0.766 -0.123 0.654) 1.015 4.035 ( 0.167 0.487 -1.164) 1.273 4.035 ( 0.167 0.487 1.164) 1.273 4.083 ( -2.471 -1.417 -1.130) 3.064 4.083 ( -2.471 -1.417 1.130) 3.064 4.675 ( 0.770 1.814 -0.235) 1.985 4.675 ( 0.770 1.814 0.235) 1.985 4.693 ( -0.086 0.086 -0.103) 0.159 4.693 ( -0.086 0.086 0.103) 0.159 5.425 ( 1.889 -0.238 -0.581) 1.990 5.425 ( 1.889 -0.238 0.581) 1.990 5.474 ( -1.968 -1.190 -0.395) 2.334 5.474 ( -1.968 -1.190 0.395) 2.334 6.592 ( -0.011 0.976 -0.334) 1.032 6.592 ( -0.011 0.976 0.334) 1.032 6.626 ( -0.091 -2.425 -0.280) 2.443 6.626 ( -0.091 -2.425 0.280) 2.443 7.248 ( -0.078 3.716 -0.356) 3.734 7.248 ( -0.078 3.716 0.356) 3.734 7.299 ( -0.078 -1.695 -0.086) 1.699 7.299 ( -0.078 -1.695 0.086) 1.699 =================== 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 3/9720 10.0 12.461 26.167 18.674 0.000 0.000 -0.000 3/9720 20.0 3.053 7.009 4.649 0.000 0.000 -0.000 3/9720 30.0 1.415 3.345 2.193 0.000 0.000 -0.000 3/9720 40.0 0.884 2.097 1.374 0.000 0.000 -0.000 3/9720 50.0 0.643 1.518 0.998 0.000 0.000 -0.000 3/9720 60.0 0.508 1.193 0.788 0.000 0.000 -0.000 3/9720 70.0 0.423 0.986 0.654 0.000 0.000 -0.000 3/9720 80.0 0.363 0.843 0.562 0.000 0.000 -0.000 3/9720 90.0 0.319 0.738 0.493 0.000 0.000 -0.000 3/9720 100.0 0.285 0.658 0.441 0.000 0.000 -0.000 3/9720 110.0 0.258 0.594 0.399 0.000 0.000 -0.000 3/9720 120.0 0.236 0.542 0.364 0.000 0.000 -0.000 3/9720 130.0 0.217 0.499 0.336 0.000 0.000 -0.000 3/9720 140.0 0.202 0.462 0.311 0.000 0.000 -0.000 3/9720 150.0 0.188 0.431 0.290 0.000 0.000 -0.000 3/9720 160.0 0.176 0.403 0.272 0.000 0.000 -0.000 3/9720 170.0 0.166 0.379 0.256 0.000 0.000 -0.000 3/9720 180.0 0.157 0.358 0.242 0.000 0.000 -0.000 3/9720 190.0 0.148 0.339 0.229 0.000 0.000 -0.000 3/9720 200.0 0.141 0.322 0.218 0.000 0.000 -0.000 3/9720 210.0 0.134 0.307 0.207 0.000 0.000 -0.000 3/9720 220.0 0.128 0.293 0.198 0.000 0.000 -0.000 3/9720 230.0 0.123 0.281 0.190 0.000 0.000 -0.000 3/9720 240.0 0.118 0.269 0.182 0.000 0.000 -0.000 3/9720 250.0 0.113 0.258 0.175 0.000 0.000 -0.000 3/9720 260.0 0.109 0.249 0.168 0.000 0.000 -0.000 3/9720 270.0 0.105 0.240 0.162 0.000 0.000 -0.000 3/9720 280.0 0.101 0.231 0.156 0.000 0.000 -0.000 3/9720 290.0 0.098 0.223 0.151 0.000 0.000 -0.000 3/9720 300.0 0.094 0.216 0.146 0.000 0.000 -0.000 3/9720 310.0 0.091 0.209 0.141 0.000 0.000 -0.000 3/9720 320.0 0.089 0.203 0.137 0.000 0.000 -0.000 3/9720 330.0 0.086 0.196 0.133 0.000 0.000 -0.000 3/9720 340.0 0.083 0.191 0.129 0.000 0.000 -0.000 3/9720 350.0 0.081 0.185 0.125 0.000 0.000 -0.000 3/9720 360.0 0.079 0.180 0.122 0.000 0.000 -0.000 3/9720 370.0 0.077 0.176 0.118 0.000 0.000 -0.000 3/9720 380.0 0.075 0.171 0.115 0.000 0.000 -0.000 3/9720 390.0 0.073 0.167 0.112 0.000 0.000 -0.000 3/9720 400.0 0.071 0.163 0.110 0.000 0.000 -0.000 3/9720 410.0 0.069 0.159 0.107 0.000 0.000 -0.000 3/9720 420.0 0.068 0.155 0.105 0.000 0.000 -0.000 3/9720 430.0 0.066 0.151 0.102 0.000 0.000 -0.000 3/9720 440.0 0.065 0.148 0.100 0.000 0.000 -0.000 3/9720 450.0 0.063 0.145 0.098 0.000 0.000 -0.000 3/9720 460.0 0.062 0.142 0.096 0.000 0.000 -0.000 3/9720 470.0 0.061 0.139 0.094 0.000 0.000 -0.000 3/9720 480.0 0.059 0.136 0.092 0.000 0.000 -0.000 3/9720 490.0 0.058 0.133 0.090 0.000 0.000 -0.000 3/9720 500.0 0.057 0.130 0.088 0.000 0.000 -0.000 3/9720 510.0 0.056 0.128 0.086 0.000 0.000 -0.000 3/9720 520.0 0.055 0.126 0.085 0.000 0.000 -0.000 3/9720 530.0 0.054 0.123 0.083 0.000 0.000 -0.000 3/9720 540.0 0.053 0.121 0.082 0.000 0.000 -0.000 3/9720 550.0 0.052 0.119 0.080 0.000 0.000 -0.000 3/9720 560.0 0.051 0.117 0.079 0.000 0.000 -0.000 3/9720 570.0 0.050 0.115 0.077 0.000 0.000 -0.000 3/9720 580.0 0.049 0.113 0.076 0.000 0.000 -0.000 3/9720 590.0 0.048 0.111 0.075 0.000 0.000 -0.000 3/9720 600.0 0.048 0.109 0.073 0.000 0.000 -0.000 3/9720 610.0 0.047 0.107 0.072 0.000 0.000 -0.000 3/9720 620.0 0.046 0.106 0.071 0.000 0.000 -0.000 3/9720 630.0 0.045 0.104 0.070 0.000 0.000 -0.000 3/9720 640.0 0.045 0.102 0.069 0.000 0.000 -0.000 3/9720 650.0 0.044 0.101 0.068 0.000 0.000 -0.000 3/9720 660.0 0.043 0.099 0.067 0.000 0.000 -0.000 3/9720 670.0 0.043 0.098 0.066 0.000 0.000 -0.000 3/9720 680.0 0.042 0.096 0.065 0.000 0.000 -0.000 3/9720 690.0 0.041 0.095 0.064 0.000 0.000 -0.000 3/9720 700.0 0.041 0.094 0.063 0.000 0.000 -0.000 3/9720 710.0 0.040 0.092 0.062 0.000 0.000 -0.000 3/9720 720.0 0.040 0.091 0.061 0.000 0.000 -0.000 3/9720 730.0 0.039 0.090 0.060 0.000 0.000 -0.000 3/9720 740.0 0.039 0.089 0.060 0.000 0.000 -0.000 3/9720 750.0 0.038 0.087 0.059 0.000 0.000 -0.000 3/9720 760.0 0.038 0.086 0.058 0.000 0.000 -0.000 3/9720 770.0 0.037 0.085 0.057 0.000 0.000 -0.000 3/9720 780.0 0.037 0.084 0.057 0.000 0.000 -0.000 3/9720 790.0 0.036 0.083 0.056 0.000 0.000 -0.000 3/9720 800.0 0.036 0.082 0.055 0.000 0.000 -0.000 3/9720 810.0 0.035 0.081 0.055 0.000 0.000 -0.000 3/9720 820.0 0.035 0.080 0.054 0.000 0.000 -0.000 3/9720 830.0 0.034 0.079 0.053 0.000 0.000 -0.000 3/9720 840.0 0.034 0.078 0.053 0.000 0.000 -0.000 3/9720 850.0 0.034 0.077 0.052 0.000 0.000 -0.000 3/9720 860.0 0.033 0.076 0.051 0.000 0.000 -0.000 3/9720 870.0 0.033 0.075 0.051 0.000 0.000 -0.000 3/9720 880.0 0.033 0.075 0.050 0.000 0.000 -0.000 3/9720 890.0 0.032 0.074 0.050 0.000 0.000 -0.000 3/9720 900.0 0.032 0.073 0.049 0.000 0.000 -0.000 3/9720 910.0 0.031 0.072 0.049 0.000 0.000 -0.000 3/9720 920.0 0.031 0.071 0.048 0.000 0.000 -0.000 3/9720 930.0 0.031 0.071 0.048 0.000 0.000 -0.000 3/9720 940.0 0.030 0.070 0.047 0.000 0.000 -0.000 3/9720 950.0 0.030 0.069 0.047 0.000 0.000 -0.000 3/9720 960.0 0.030 0.068 0.046 0.000 0.000 -0.000 3/9720 970.0 0.030 0.068 0.046 0.000 0.000 -0.000 3/9720 980.0 0.029 0.067 0.045 0.000 0.000 -0.000 3/9720 990.0 0.029 0.066 0.045 0.000 0.000 -0.000 3/9720 1000.0 0.029 0.066 0.044 0.000 0.000 -0.000 3/9720 Thermal conductivity related properties were written into "kappa-m356.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:37:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|