# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/0f698ae1-888b-42ff-b1c0-20b6861efeb8/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for K2NaInAs2 / Ibam (72) / materials id 21510](https://mdr.nims.go.jp/datasets/e398066d-a61d-4277-9653-2a1bc1b6a547) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 04:56:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)Number of symmetry operations in supercell: 96------------------------------ primitive cell ------------------------------Lattice vectors: a -3.361410825000000 7.642214674999999 3.367149480000000 b 3.361410825000000 -7.642214674999999 3.367149480000000 c 3.361410825000000 7.642214674999999 -3.367149480000000Atomic positions (fractional): *1 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 *3 K 0.67536324467366 0.74025931318348 0.41562255785714 39.098 4 K 0.82463675532634 0.24025931318348 0.06489606850982 39.098 5 K 0.17536324467366 0.75974068681652 0.93510393149018 39.098 6 K 0.32463675532634 0.25974068681652 0.58437744214286 39.098 *7 As 0.39787175813859 0.78240373306284 0.18027549120143 74.922 8 As 0.60212824186141 0.21759626693716 0.81972450879857 74.922 9 As 0.10212824186141 0.28240373306284 0.38453197492424 74.922 10 As 0.89787175813859 0.71759626693716 0.61546802507576 74.922 *11 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 12 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.722821650000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.284429349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 6.734298960000000Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *5 K 0.74025931318348 0.67536324467366 0.00000000000000 39.098 > 3 6 K 0.24025931318348 0.82463675532634 0.00000000000000 39.098 > 4 7 K 0.25974068681652 0.67536324467366 0.50000000000000 39.098 > 5 8 K 0.75974068681652 0.82463675532634 0.50000000000000 39.098 > 6 9 K 0.24025931318348 0.17536324467366 0.50000000000000 39.098 > 3 10 K 0.74025931318348 0.32463675532634 0.50000000000000 39.098 > 4 11 K 0.75974068681652 0.17536324467366 0.00000000000000 39.098 > 5 12 K 0.25974068681652 0.32463675532634 0.00000000000000 39.098 > 6 *13 As 0.28240373306284 0.89787175813859 0.50000000000000 74.922 > 7 14 As 0.21759626693716 0.60212824186141 0.00000000000000 74.922 > 8 15 As 0.78240373306284 0.60212824186141 0.50000000000000 74.922 > 9 16 As 0.71759626693716 0.89787175813859 0.00000000000000 74.922 > 10 17 As 0.78240373306284 0.39787175813859 0.00000000000000 74.922 > 7 18 As 0.71759626693716 0.10212824186141 0.50000000000000 74.922 > 8 19 As 0.28240373306284 0.10212824186141 0.00000000000000 74.922 > 9 20 As 0.21759626693716 0.39787175813859 0.50000000000000 74.922 > 10 *21 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 11 22 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 12 23 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 11 24 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 20.168464950000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.284429349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.468597920000001Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.37500000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.37500000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.37500000000000 22.990 > 1 4 Na 0.00000000000000 0.00000000000000 0.87500000000000 22.990 > 1 5 Na 0.33333333333333 0.00000000000000 0.87500000000000 22.990 > 1 6 Na 0.66666666666667 0.00000000000000 0.87500000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.12500000000000 22.990 > 2 8 Na 0.33333333333333 0.00000000000000 0.12500000000000 22.990 > 2 9 Na 0.66666666666667 0.00000000000000 0.12500000000000 22.990 > 2 10 Na 0.00000000000000 0.00000000000000 0.62500000000000 22.990 > 2 11 Na 0.33333333333333 0.00000000000000 0.62500000000000 22.990 > 2 12 Na 0.66666666666667 0.00000000000000 0.62500000000000 22.990 > 2 13 Na 0.16666666666667 0.50000000000000 0.12500000000000 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.12500000000000 22.990 > 1 15 Na 0.83333333333333 0.50000000000000 0.12500000000000 22.990 > 1 16 Na 0.16666666666667 0.50000000000000 0.62500000000000 22.990 > 1 17 Na 0.50000000000000 0.50000000000000 0.62500000000000 22.990 > 1 18 Na 0.83333333333333 0.50000000000000 0.62500000000000 22.990 > 1 19 Na 0.16666666666667 0.50000000000000 0.37500000000000 22.990 > 2 20 Na 0.50000000000000 0.50000000000000 0.37500000000000 22.990 > 2 21 Na 0.83333333333333 0.50000000000000 0.37500000000000 22.990 > 2 22 Na 0.16666666666667 0.50000000000000 0.87500000000000 22.990 > 2 23 Na 0.50000000000000 0.50000000000000 0.87500000000000 22.990 > 2 24 Na 0.83333333333333 0.50000000000000 0.87500000000000 22.990 > 2 *25 K 0.24675310439449 0.67536324467366 0.00000000000000 39.098 > 3 26 K 0.58008643772783 0.67536324467366 0.00000000000000 39.098 > 3 27 K 0.91341977106116 0.67536324467366 0.00000000000000 39.098 > 3 28 K 0.24675310439449 0.67536324467366 0.50000000000000 39.098 > 3 29 K 0.58008643772783 0.67536324467366 0.50000000000000 39.098 > 3 30 K 0.91341977106116 0.67536324467366 0.50000000000000 39.098 > 3 31 K 0.08008643772783 0.82463675532634 0.00000000000000 39.098 > 4 32 K 0.41341977106116 0.82463675532634 0.00000000000000 39.098 > 4 33 K 0.74675310439449 0.82463675532634 0.00000000000000 39.098 > 4 34 K 0.08008643772783 0.82463675532634 0.50000000000000 39.098 > 4 35 K 0.41341977106116 0.82463675532634 0.50000000000000 39.098 > 4 36 K 0.74675310439449 0.82463675532634 0.50000000000000 39.098 > 4 37 K 0.08658022893884 0.67536324467366 0.25000000000000 39.098 > 5 38 K 0.41991356227217 0.67536324467366 0.25000000000000 39.098 > 5 39 K 0.75324689560551 0.67536324467366 0.25000000000000 39.098 > 5 40 K 0.08658022893884 0.67536324467366 0.75000000000000 39.098 > 5 41 K 0.41991356227217 0.67536324467366 0.75000000000000 39.098 > 5 42 K 0.75324689560551 0.67536324467366 0.75000000000000 39.098 > 5 43 K 0.25324689560551 0.82463675532634 0.25000000000000 39.098 > 6 44 K 0.58658022893884 0.82463675532634 0.25000000000000 39.098 > 6 45 K 0.91991356227217 0.82463675532634 0.25000000000000 39.098 > 6 46 K 0.25324689560551 0.82463675532634 0.75000000000000 39.098 > 6 47 K 0.58658022893884 0.82463675532634 0.75000000000000 39.098 > 6 48 K 0.91991356227217 0.82463675532634 0.75000000000000 39.098 > 6 49 K 0.08008643772783 0.17536324467366 0.25000000000000 39.098 > 3 50 K 0.41341977106116 0.17536324467366 0.25000000000000 39.098 > 3 51 K 0.74675310439449 0.17536324467366 0.25000000000000 39.098 > 3 52 K 0.08008643772783 0.17536324467366 0.75000000000000 39.098 > 3 53 K 0.41341977106116 0.17536324467366 0.75000000000000 39.098 > 3 54 K 0.74675310439449 0.17536324467366 0.75000000000000 39.098 > 3 55 K 0.24675310439449 0.32463675532634 0.25000000000000 39.098 > 4 56 K 0.58008643772783 0.32463675532634 0.25000000000000 39.098 > 4 57 K 0.91341977106116 0.32463675532634 0.25000000000000 39.098 > 4 58 K 0.24675310439449 0.32463675532634 0.75000000000000 39.098 > 4 59 K 0.58008643772783 0.32463675532634 0.75000000000000 39.098 > 4 60 K 0.91341977106116 0.32463675532634 0.75000000000000 39.098 > 4 61 K 0.25324689560551 0.17536324467366 0.00000000000000 39.098 > 5 62 K 0.58658022893884 0.17536324467366 0.00000000000000 39.098 > 5 63 K 0.91991356227217 0.17536324467366 0.00000000000000 39.098 > 5 64 K 0.25324689560551 0.17536324467366 0.50000000000000 39.098 > 5 65 K 0.58658022893884 0.17536324467366 0.50000000000000 39.098 > 5 66 K 0.91991356227217 0.17536324467366 0.50000000000000 39.098 > 5 67 K 0.08658022893884 0.32463675532634 0.00000000000000 39.098 > 6 68 K 0.41991356227217 0.32463675532634 0.00000000000000 39.098 > 6 69 K 0.75324689560551 0.32463675532634 0.00000000000000 39.098 > 6 70 K 0.08658022893884 0.32463675532634 0.50000000000000 39.098 > 6 71 K 0.41991356227217 0.32463675532634 0.50000000000000 39.098 > 6 72 K 0.75324689560551 0.32463675532634 0.50000000000000 39.098 > 6 *73 As 0.09413457768761 0.89787175813859 0.25000000000000 74.922 > 7 74 As 0.42746791102095 0.89787175813859 0.25000000000000 74.922 > 7 75 As 0.76080124435428 0.89787175813859 0.25000000000000 74.922 > 7 76 As 0.09413457768761 0.89787175813859 0.75000000000000 74.922 > 7 77 As 0.42746791102095 0.89787175813859 0.75000000000000 74.922 > 7 78 As 0.76080124435428 0.89787175813859 0.75000000000000 74.922 > 7 79 As 0.07253208897905 0.60212824186141 0.00000000000000 74.922 > 8 80 As 0.40586542231239 0.60212824186141 0.00000000000000 74.922 > 8 81 As 0.73919875564572 0.60212824186141 0.00000000000000 74.922 > 8 82 As 0.07253208897905 0.60212824186141 0.50000000000000 74.922 > 8 83 As 0.40586542231239 0.60212824186141 0.50000000000000 74.922 > 8 84 As 0.73919875564572 0.60212824186141 0.50000000000000 74.922 > 8 85 As 0.26080124435428 0.60212824186141 0.25000000000000 74.922 > 9 86 As 0.59413457768761 0.60212824186141 0.25000000000000 74.922 > 9 87 As 0.92746791102095 0.60212824186141 0.25000000000000 74.922 > 9 88 As 0.26080124435428 0.60212824186141 0.75000000000000 74.922 > 9 89 As 0.59413457768761 0.60212824186141 0.75000000000000 74.922 > 9 90 As 0.92746791102095 0.60212824186141 0.75000000000000 74.922 > 9 91 As 0.23919875564572 0.89787175813859 0.00000000000000 74.922 > 10 92 As 0.57253208897905 0.89787175813859 0.00000000000000 74.922 > 10 93 As 0.90586542231239 0.89787175813859 0.00000000000000 74.922 > 10 94 As 0.23919875564572 0.89787175813859 0.50000000000000 74.922 > 10 95 As 0.57253208897905 0.89787175813859 0.50000000000000 74.922 > 10 96 As 0.90586542231239 0.89787175813859 0.50000000000000 74.922 > 10 97 As 0.26080124435428 0.39787175813859 0.00000000000000 74.922 > 7 98 As 0.59413457768761 0.39787175813859 0.00000000000000 74.922 > 7 99 As 0.92746791102095 0.39787175813859 0.00000000000000 74.922 > 7 100 As 0.26080124435428 0.39787175813859 0.50000000000000 74.922 > 7 101 As 0.59413457768761 0.39787175813859 0.50000000000000 74.922 > 7 102 As 0.92746791102095 0.39787175813859 0.50000000000000 74.922 > 7 103 As 0.23919875564572 0.10212824186141 0.25000000000000 74.922 > 8 104 As 0.57253208897905 0.10212824186141 0.25000000000000 74.922 > 8 105 As 0.90586542231239 0.10212824186141 0.25000000000000 74.922 > 8 106 As 0.23919875564572 0.10212824186141 0.75000000000000 74.922 > 8 107 As 0.57253208897905 0.10212824186141 0.75000000000000 74.922 > 8 108 As 0.90586542231239 0.10212824186141 0.75000000000000 74.922 > 8 109 As 0.09413457768761 0.10212824186141 0.00000000000000 74.922 > 9 110 As 0.42746791102095 0.10212824186141 0.00000000000000 74.922 > 9 111 As 0.76080124435428 0.10212824186141 0.00000000000000 74.922 > 9 112 As 0.09413457768761 0.10212824186141 0.50000000000000 74.922 > 9 113 As 0.42746791102095 0.10212824186141 0.50000000000000 74.922 > 9 114 As 0.76080124435428 0.10212824186141 0.50000000000000 74.922 > 9 115 As 0.07253208897905 0.39787175813859 0.25000000000000 74.922 > 10 116 As 0.40586542231239 0.39787175813859 0.25000000000000 74.922 > 10 117 As 0.73919875564572 0.39787175813859 0.25000000000000 74.922 > 10 118 As 0.07253208897905 0.39787175813859 0.75000000000000 74.922 > 10 119 As 0.40586542231239 0.39787175813859 0.75000000000000 74.922 > 10 120 As 0.73919875564572 0.39787175813859 0.75000000000000 74.922 > 10 *121 In 0.16666666666667 0.00000000000000 0.12500000000000 114.818 > 11 122 In 0.50000000000000 0.00000000000000 0.12500000000000 114.818 > 11 123 In 0.83333333333333 0.00000000000000 0.12500000000000 114.818 > 11 124 In 0.16666666666667 0.00000000000000 0.62500000000000 114.818 > 11 125 In 0.50000000000000 0.00000000000000 0.62500000000000 114.818 > 11 126 In 0.83333333333333 0.00000000000000 0.62500000000000 114.818 > 11 127 In 0.16666666666667 0.00000000000000 0.37500000000000 114.818 > 12 128 In 0.50000000000000 0.00000000000000 0.37500000000000 114.818 > 12 129 In 0.83333333333333 0.00000000000000 0.37500000000000 114.818 > 12 130 In 0.16666666666667 0.00000000000000 0.87500000000000 114.818 > 12 131 In 0.50000000000000 0.00000000000000 0.87500000000000 114.818 > 12 132 In 0.83333333333333 0.00000000000000 0.87500000000000 114.818 > 12 133 In 0.00000000000000 0.50000000000000 0.37500000000000 114.818 > 11 134 In 0.33333333333333 0.50000000000000 0.37500000000000 114.818 > 11 135 In 0.66666666666667 0.50000000000000 0.37500000000000 114.818 > 11 136 In 0.00000000000000 0.50000000000000 0.87500000000000 114.818 > 11 137 In 0.33333333333333 0.50000000000000 0.87500000000000 114.818 > 11 138 In 0.66666666666667 0.50000000000000 0.87500000000000 114.818 > 11 139 In 0.00000000000000 0.50000000000000 0.12500000000000 114.818 > 12 140 In 0.33333333333333 0.50000000000000 0.12500000000000 114.818 > 12 141 In 0.66666666666667 0.50000000000000 0.12500000000000 114.818 > 12 142 In 0.00000000000000 0.50000000000000 0.62500000000000 114.818 > 12 143 In 0.33333333333333 0.50000000000000 0.62500000000000 114.818 > 12 144 In 0.66666666666667 0.50000000000000 0.62500000000000 114.818 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 11.3113126 0.0000000 0.0000000 0.0000000 6.9870409 0.0000000 0.0000000 0.0000000 11.8183418-------------------------- Born effective charges -------------------------- 1 Na 1.3966057 0.0000000 0.0000000 0.0000000 0.1993470 0.0000000 0.0000000 0.0000000 0.8723667 2 Na 1.3966057 0.0000000 0.0000000 0.0000000 0.1993470 0.0000000 0.0000000 0.0000000 0.8723667 3 K 1.0425418 -0.2968320 0.0000000 -0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 4 K 1.0425418 0.2968320 0.0000000 0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 5 K 1.0425418 0.2968320 0.0000000 0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 6 K 1.0425418 -0.2968320 0.0000000 -0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 7 As -2.4895800 -0.7778106 0.0000000 -0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 8 As -2.4895800 -0.7778106 0.0000000 -0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 9 As -2.4895800 0.7778106 0.0000000 0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 10 As -2.4895800 0.7778106 0.0000000 0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 11 In 1.4974708 0.0000000 0.0000000 0.0000000 1.0035976 0.0000000 0.0000000 0.0000000 3.6032235 12 In 1.4974708 0.0000000 0.0000000 0.0000000 1.0035976 0.0000000 0.0000000 0.0000000 3.6032235----------------------------------------------------------------------------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: 432/432Permutation basis: 9108/9108Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1116Number of blocks in projector: 1116Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 256Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 180Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 180Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 180Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 168Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 152Use standard eigh solver.Tree of FC basis block matrices:- (1116, 1100), data: False|-- (152, 152), data: True|-- (168, 168), data: True|-- (180, 176), data: True|-- (180, 176), data: True|-- (180, 176), data: True|-- (256, 252), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.005Solver_block: 100 / 240 - Time: 1.558Solver_block: 200 / 240 - Time: 1.558Solver_block: 240 / 240 - Time: 0.689Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.830--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432Permutation basis: 9108/9108Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1116Number of blocks in projector: 1116Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 256Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 180Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 180Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 180Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 168Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 152Use standard eigh solver.Tree of FC basis block matrices:- (1116, 1100), data: False|-- (152, 152), data: True|-- (168, 168), data: True|-- (180, 176), data: True|-- (180, 176), data: True|-- (180, 176), data: True|-- (256, 252), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 04:57:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 04:57:06]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 1 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.361410825000000 7.642214674999999 3.367149480000000 b 3.361410825000000 -7.642214674999999 3.367149480000000 c 3.361410825000000 7.642214674999999 -3.367149480000000Atomic positions (fractional): 1 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 3 K 0.67536324467366 0.74025931318348 0.41562255785714 39.098 4 K 0.82463675532634 0.24025931318348 0.06489606850982 39.098 5 K 0.17536324467366 0.75974068681652 0.93510393149018 39.098 6 K 0.32463675532634 0.25974068681652 0.58437744214286 39.098 7 As 0.39787175813859 0.78240373306284 0.18027549120143 74.922 8 As 0.60212824186141 0.21759626693716 0.81972450879857 74.922 9 As 0.10212824186141 0.28240373306284 0.38453197492424 74.922 10 As 0.89787175813859 0.71759626693716 0.61546802507576 74.922 11 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 12 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818-------------------------------- supercell ---------------------------------Lattice vectors: a 20.168464950000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.284429349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.468597920000001Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.37500000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.37500000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.37500000000000 22.990 > 1 4 Na 0.00000000000000 0.00000000000000 0.87500000000000 22.990 > 1 5 Na 0.33333333333333 0.00000000000000 0.87500000000000 22.990 > 1 6 Na 0.66666666666667 0.00000000000000 0.87500000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.12500000000000 22.990 > 7 8 Na 0.33333333333333 0.00000000000000 0.12500000000000 22.990 > 7 9 Na 0.66666666666667 0.00000000000000 0.12500000000000 22.990 > 7 10 Na 0.00000000000000 0.00000000000000 0.62500000000000 22.990 > 7 11 Na 0.33333333333333 0.00000000000000 0.62500000000000 22.990 > 7 12 Na 0.66666666666667 0.00000000000000 0.62500000000000 22.990 > 7 13 Na 0.16666666666667 0.50000000000000 0.12500000000000 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.12500000000000 22.990 > 1 15 Na 0.83333333333333 0.50000000000000 0.12500000000000 22.990 > 1 16 Na 0.16666666666667 0.50000000000000 0.62500000000000 22.990 > 1 17 Na 0.50000000000000 0.50000000000000 0.62500000000000 22.990 > 1 18 Na 0.83333333333333 0.50000000000000 0.62500000000000 22.990 > 1 19 Na 0.16666666666667 0.50000000000000 0.37500000000000 22.990 > 7 20 Na 0.50000000000000 0.50000000000000 0.37500000000000 22.990 > 7 21 Na 0.83333333333333 0.50000000000000 0.37500000000000 22.990 > 7 22 Na 0.16666666666667 0.50000000000000 0.87500000000000 22.990 > 7 23 Na 0.50000000000000 0.50000000000000 0.87500000000000 22.990 > 7 24 Na 0.83333333333333 0.50000000000000 0.87500000000000 22.990 > 7 25 K 0.24675310439449 0.67536324467366 0.00000000000000 39.098 > 25 26 K 0.58008643772783 0.67536324467366 0.00000000000000 39.098 > 25 27 K 0.91341977106116 0.67536324467366 0.00000000000000 39.098 > 25 28 K 0.24675310439449 0.67536324467366 0.50000000000000 39.098 > 25 29 K 0.58008643772783 0.67536324467366 0.50000000000000 39.098 > 25 30 K 0.91341977106116 0.67536324467366 0.50000000000000 39.098 > 25 31 K 0.08008643772783 0.82463675532634 0.00000000000000 39.098 > 31 32 K 0.41341977106116 0.82463675532634 0.00000000000000 39.098 > 31 33 K 0.74675310439449 0.82463675532634 0.00000000000000 39.098 > 31 34 K 0.08008643772783 0.82463675532634 0.50000000000000 39.098 > 31 35 K 0.41341977106116 0.82463675532634 0.50000000000000 39.098 > 31 36 K 0.74675310439449 0.82463675532634 0.50000000000000 39.098 > 31 37 K 0.08658022893884 0.67536324467366 0.25000000000000 39.098 > 37 38 K 0.41991356227217 0.67536324467366 0.25000000000000 39.098 > 37 39 K 0.75324689560551 0.67536324467366 0.25000000000000 39.098 > 37 40 K 0.08658022893884 0.67536324467366 0.75000000000000 39.098 > 37 41 K 0.41991356227217 0.67536324467366 0.75000000000000 39.098 > 37 42 K 0.75324689560551 0.67536324467366 0.75000000000000 39.098 > 37 43 K 0.25324689560551 0.82463675532634 0.25000000000000 39.098 > 43 44 K 0.58658022893884 0.82463675532634 0.25000000000000 39.098 > 43 45 K 0.91991356227217 0.82463675532634 0.25000000000000 39.098 > 43 46 K 0.25324689560551 0.82463675532634 0.75000000000000 39.098 > 43 47 K 0.58658022893884 0.82463675532634 0.75000000000000 39.098 > 43 48 K 0.91991356227217 0.82463675532634 0.75000000000000 39.098 > 43 49 K 0.08008643772783 0.17536324467366 0.25000000000000 39.098 > 25 50 K 0.41341977106116 0.17536324467366 0.25000000000000 39.098 > 25 51 K 0.74675310439449 0.17536324467366 0.25000000000000 39.098 > 25 52 K 0.08008643772783 0.17536324467366 0.75000000000000 39.098 > 25 53 K 0.41341977106116 0.17536324467366 0.75000000000000 39.098 > 25 54 K 0.74675310439449 0.17536324467366 0.75000000000000 39.098 > 25 55 K 0.24675310439449 0.32463675532634 0.25000000000000 39.098 > 31 56 K 0.58008643772783 0.32463675532634 0.25000000000000 39.098 > 31 57 K 0.91341977106116 0.32463675532634 0.25000000000000 39.098 > 31 58 K 0.24675310439449 0.32463675532634 0.75000000000000 39.098 > 31 59 K 0.58008643772783 0.32463675532634 0.75000000000000 39.098 > 31 60 K 0.91341977106116 0.32463675532634 0.75000000000000 39.098 > 31 61 K 0.25324689560551 0.17536324467366 0.00000000000000 39.098 > 37 62 K 0.58658022893884 0.17536324467366 0.00000000000000 39.098 > 37 63 K 0.91991356227217 0.17536324467366 0.00000000000000 39.098 > 37 64 K 0.25324689560551 0.17536324467366 0.50000000000000 39.098 > 37 65 K 0.58658022893884 0.17536324467366 0.50000000000000 39.098 > 37 66 K 0.91991356227217 0.17536324467366 0.50000000000000 39.098 > 37 67 K 0.08658022893884 0.32463675532634 0.00000000000000 39.098 > 43 68 K 0.41991356227217 0.32463675532634 0.00000000000000 39.098 > 43 69 K 0.75324689560551 0.32463675532634 0.00000000000000 39.098 > 43 70 K 0.08658022893884 0.32463675532634 0.50000000000000 39.098 > 43 71 K 0.41991356227217 0.32463675532634 0.50000000000000 39.098 > 43 72 K 0.75324689560551 0.32463675532634 0.50000000000000 39.098 > 43 73 As 0.09413457768761 0.89787175813859 0.25000000000000 74.922 > 73 74 As 0.42746791102095 0.89787175813859 0.25000000000000 74.922 > 73 75 As 0.76080124435428 0.89787175813859 0.25000000000000 74.922 > 73 76 As 0.09413457768761 0.89787175813859 0.75000000000000 74.922 > 73 77 As 0.42746791102095 0.89787175813859 0.75000000000000 74.922 > 73 78 As 0.76080124435428 0.89787175813859 0.75000000000000 74.922 > 73 79 As 0.07253208897905 0.60212824186141 0.00000000000000 74.922 > 79 80 As 0.40586542231239 0.60212824186141 0.00000000000000 74.922 > 79 81 As 0.73919875564572 0.60212824186141 0.00000000000000 74.922 > 79 82 As 0.07253208897905 0.60212824186141 0.50000000000000 74.922 > 79 83 As 0.40586542231239 0.60212824186141 0.50000000000000 74.922 > 79 84 As 0.73919875564572 0.60212824186141 0.50000000000000 74.922 > 79 85 As 0.26080124435428 0.60212824186141 0.25000000000000 74.922 > 85 86 As 0.59413457768761 0.60212824186141 0.25000000000000 74.922 > 85 87 As 0.92746791102095 0.60212824186141 0.25000000000000 74.922 > 85 88 As 0.26080124435428 0.60212824186141 0.75000000000000 74.922 > 85 89 As 0.59413457768761 0.60212824186141 0.75000000000000 74.922 > 85 90 As 0.92746791102095 0.60212824186141 0.75000000000000 74.922 > 85 91 As 0.23919875564572 0.89787175813859 0.00000000000000 74.922 > 91 92 As 0.57253208897905 0.89787175813859 0.00000000000000 74.922 > 91 93 As 0.90586542231239 0.89787175813859 0.00000000000000 74.922 > 91 94 As 0.23919875564572 0.89787175813859 0.50000000000000 74.922 > 91 95 As 0.57253208897905 0.89787175813859 0.50000000000000 74.922 > 91 96 As 0.90586542231239 0.89787175813859 0.50000000000000 74.922 > 91 97 As 0.26080124435428 0.39787175813859 0.00000000000000 74.922 > 73 98 As 0.59413457768761 0.39787175813859 0.00000000000000 74.922 > 73 99 As 0.92746791102095 0.39787175813859 0.00000000000000 74.922 > 73 100 As 0.26080124435428 0.39787175813859 0.50000000000000 74.922 > 73 101 As 0.59413457768761 0.39787175813859 0.50000000000000 74.922 > 73 102 As 0.92746791102095 0.39787175813859 0.50000000000000 74.922 > 73 103 As 0.23919875564572 0.10212824186141 0.25000000000000 74.922 > 79 104 As 0.57253208897905 0.10212824186141 0.25000000000000 74.922 > 79 105 As 0.90586542231239 0.10212824186141 0.25000000000000 74.922 > 79 106 As 0.23919875564572 0.10212824186141 0.75000000000000 74.922 > 79 107 As 0.57253208897905 0.10212824186141 0.75000000000000 74.922 > 79 108 As 0.90586542231239 0.10212824186141 0.75000000000000 74.922 > 79 109 As 0.09413457768761 0.10212824186141 0.00000000000000 74.922 > 85 110 As 0.42746791102095 0.10212824186141 0.00000000000000 74.922 > 85 111 As 0.76080124435428 0.10212824186141 0.00000000000000 74.922 > 85 112 As 0.09413457768761 0.10212824186141 0.50000000000000 74.922 > 85 113 As 0.42746791102095 0.10212824186141 0.50000000000000 74.922 > 85 114 As 0.76080124435428 0.10212824186141 0.50000000000000 74.922 > 85 115 As 0.07253208897905 0.39787175813859 0.25000000000000 74.922 > 91 116 As 0.40586542231239 0.39787175813859 0.25000000000000 74.922 > 91 117 As 0.73919875564572 0.39787175813859 0.25000000000000 74.922 > 91 118 As 0.07253208897905 0.39787175813859 0.75000000000000 74.922 > 91 119 As 0.40586542231239 0.39787175813859 0.75000000000000 74.922 > 91 120 As 0.73919875564572 0.39787175813859 0.75000000000000 74.922 > 91 121 In 0.16666666666667 0.00000000000000 0.12500000000000 114.818 > 121 122 In 0.50000000000000 0.00000000000000 0.12500000000000 114.818 > 121 123 In 0.83333333333333 0.00000000000000 0.12500000000000 114.818 > 121 124 In 0.16666666666667 0.00000000000000 0.62500000000000 114.818 > 121 125 In 0.50000000000000 0.00000000000000 0.62500000000000 114.818 > 121 126 In 0.83333333333333 0.00000000000000 0.62500000000000 114.818 > 121 127 In 0.16666666666667 0.00000000000000 0.37500000000000 114.818 > 127 128 In 0.50000000000000 0.00000000000000 0.37500000000000 114.818 > 127 129 In 0.83333333333333 0.00000000000000 0.37500000000000 114.818 > 127 130 In 0.16666666666667 0.00000000000000 0.87500000000000 114.818 > 127 131 In 0.50000000000000 0.00000000000000 0.87500000000000 114.818 > 127 132 In 0.83333333333333 0.00000000000000 0.87500000000000 114.818 > 127 133 In 0.00000000000000 0.50000000000000 0.37500000000000 114.818 > 121 134 In 0.33333333333333 0.50000000000000 0.37500000000000 114.818 > 121 135 In 0.66666666666667 0.50000000000000 0.37500000000000 114.818 > 121 136 In 0.00000000000000 0.50000000000000 0.87500000000000 114.818 > 121 137 In 0.33333333333333 0.50000000000000 0.87500000000000 114.818 > 121 138 In 0.66666666666667 0.50000000000000 0.87500000000000 114.818 > 121 139 In 0.00000000000000 0.50000000000000 0.12500000000000 114.818 > 127 140 In 0.33333333333333 0.50000000000000 0.12500000000000 114.818 > 127 141 In 0.66666666666667 0.50000000000000 0.12500000000000 114.818 > 127 142 In 0.00000000000000 0.50000000000000 0.62500000000000 114.818 > 127 143 In 0.33333333333333 0.50000000000000 0.62500000000000 114.818 > 127 144 In 0.66666666666667 0.50000000000000 0.62500000000000 114.818 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 11.3113126 0.0000000 0.0000000 0.0000000 6.9870409 0.0000000 0.0000000 0.0000000 11.8183418-------------------------- Born effective charges -------------------------- 1 Na 1.3966057 0.0000000 0.0000000 0.0000000 0.1993470 0.0000000 0.0000000 0.0000000 0.8723667 2 Na 1.3966057 0.0000000 0.0000000 0.0000000 0.1993470 0.0000000 0.0000000 0.0000000 0.8723667 3 K 1.0425418 -0.2968320 0.0000000 -0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 4 K 1.0425418 0.2968320 0.0000000 0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 5 K 1.0425418 0.2968320 0.0000000 0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 6 K 1.0425418 -0.2968320 0.0000000 -0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 7 As -2.4895800 -0.7778106 0.0000000 -0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 8 As -2.4895800 -0.7778106 0.0000000 -0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 9 As -2.4895800 0.7778106 0.0000000 0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 10 As -2.4895800 0.7778106 0.0000000 0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 11 In 1.4974708 0.0000000 0.0000000 0.0000000 1.0035976 0.0000000 0.0000000 0.0000000 3.6032235 12 In 1.4974708 0.0000000 0.0000000 0.0000000 1.0035976 0.0000000 0.0000000 0.0000000 3.6032235----------------------------------------------------------------------------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[ 25, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, 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[ 121, 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: 0.00000000 (zxy) 0.00000000 (zxy) 0.00000000 (zyx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 04:57:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 04:57:24]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 1 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.361410825000000 7.642214674999999 3.367149480000000 b 3.361410825000000 -7.642214674999999 3.367149480000000 c 3.361410825000000 7.642214674999999 -3.367149480000000Atomic positions (fractional): 1 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 3 K 0.67536324467366 0.74025931318348 0.41562255785714 39.098 4 K 0.82463675532634 0.24025931318348 0.06489606850982 39.098 5 K 0.17536324467366 0.75974068681652 0.93510393149018 39.098 6 K 0.32463675532634 0.25974068681652 0.58437744214286 39.098 7 As 0.39787175813859 0.78240373306284 0.18027549120143 74.922 8 As 0.60212824186141 0.21759626693716 0.81972450879857 74.922 9 As 0.10212824186141 0.28240373306284 0.38453197492424 74.922 10 As 0.89787175813859 0.71759626693716 0.61546802507576 74.922 11 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 12 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818-------------------------------- supercell ---------------------------------Lattice vectors: a 20.168464950000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.284429349999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.468597920000001Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.37500000000000 22.990 > 1 2 Na 0.33333333333333 0.00000000000000 0.37500000000000 22.990 > 1 3 Na 0.66666666666667 0.00000000000000 0.37500000000000 22.990 > 1 4 Na 0.00000000000000 0.00000000000000 0.87500000000000 22.990 > 1 5 Na 0.33333333333333 0.00000000000000 0.87500000000000 22.990 > 1 6 Na 0.66666666666667 0.00000000000000 0.87500000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.12500000000000 22.990 > 7 8 Na 0.33333333333333 0.00000000000000 0.12500000000000 22.990 > 7 9 Na 0.66666666666667 0.00000000000000 0.12500000000000 22.990 > 7 10 Na 0.00000000000000 0.00000000000000 0.62500000000000 22.990 > 7 11 Na 0.33333333333333 0.00000000000000 0.62500000000000 22.990 > 7 12 Na 0.66666666666667 0.00000000000000 0.62500000000000 22.990 > 7 13 Na 0.16666666666667 0.50000000000000 0.12500000000000 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.12500000000000 22.990 > 1 15 Na 0.83333333333333 0.50000000000000 0.12500000000000 22.990 > 1 16 Na 0.16666666666667 0.50000000000000 0.62500000000000 22.990 > 1 17 Na 0.50000000000000 0.50000000000000 0.62500000000000 22.990 > 1 18 Na 0.83333333333333 0.50000000000000 0.62500000000000 22.990 > 1 19 Na 0.16666666666667 0.50000000000000 0.37500000000000 22.990 > 7 20 Na 0.50000000000000 0.50000000000000 0.37500000000000 22.990 > 7 21 Na 0.83333333333333 0.50000000000000 0.37500000000000 22.990 > 7 22 Na 0.16666666666667 0.50000000000000 0.87500000000000 22.990 > 7 23 Na 0.50000000000000 0.50000000000000 0.87500000000000 22.990 > 7 24 Na 0.83333333333333 0.50000000000000 0.87500000000000 22.990 > 7 25 K 0.24675310439449 0.67536324467366 0.00000000000000 39.098 > 25 26 K 0.58008643772783 0.67536324467366 0.00000000000000 39.098 > 25 27 K 0.91341977106116 0.67536324467366 0.00000000000000 39.098 > 25 28 K 0.24675310439449 0.67536324467366 0.50000000000000 39.098 > 25 29 K 0.58008643772783 0.67536324467366 0.50000000000000 39.098 > 25 30 K 0.91341977106116 0.67536324467366 0.50000000000000 39.098 > 25 31 K 0.08008643772783 0.82463675532634 0.00000000000000 39.098 > 31 32 K 0.41341977106116 0.82463675532634 0.00000000000000 39.098 > 31 33 K 0.74675310439449 0.82463675532634 0.00000000000000 39.098 > 31 34 K 0.08008643772783 0.82463675532634 0.50000000000000 39.098 > 31 35 K 0.41341977106116 0.82463675532634 0.50000000000000 39.098 > 31 36 K 0.74675310439449 0.82463675532634 0.50000000000000 39.098 > 31 37 K 0.08658022893884 0.67536324467366 0.25000000000000 39.098 > 37 38 K 0.41991356227217 0.67536324467366 0.25000000000000 39.098 > 37 39 K 0.75324689560551 0.67536324467366 0.25000000000000 39.098 > 37 40 K 0.08658022893884 0.67536324467366 0.75000000000000 39.098 > 37 41 K 0.41991356227217 0.67536324467366 0.75000000000000 39.098 > 37 42 K 0.75324689560551 0.67536324467366 0.75000000000000 39.098 > 37 43 K 0.25324689560551 0.82463675532634 0.25000000000000 39.098 > 43 44 K 0.58658022893884 0.82463675532634 0.25000000000000 39.098 > 43 45 K 0.91991356227217 0.82463675532634 0.25000000000000 39.098 > 43 46 K 0.25324689560551 0.82463675532634 0.75000000000000 39.098 > 43 47 K 0.58658022893884 0.82463675532634 0.75000000000000 39.098 > 43 48 K 0.91991356227217 0.82463675532634 0.75000000000000 39.098 > 43 49 K 0.08008643772783 0.17536324467366 0.25000000000000 39.098 > 25 50 K 0.41341977106116 0.17536324467366 0.25000000000000 39.098 > 25 51 K 0.74675310439449 0.17536324467366 0.25000000000000 39.098 > 25 52 K 0.08008643772783 0.17536324467366 0.75000000000000 39.098 > 25 53 K 0.41341977106116 0.17536324467366 0.75000000000000 39.098 > 25 54 K 0.74675310439449 0.17536324467366 0.75000000000000 39.098 > 25 55 K 0.24675310439449 0.32463675532634 0.25000000000000 39.098 > 31 56 K 0.58008643772783 0.32463675532634 0.25000000000000 39.098 > 31 57 K 0.91341977106116 0.32463675532634 0.25000000000000 39.098 > 31 58 K 0.24675310439449 0.32463675532634 0.75000000000000 39.098 > 31 59 K 0.58008643772783 0.32463675532634 0.75000000000000 39.098 > 31 60 K 0.91341977106116 0.32463675532634 0.75000000000000 39.098 > 31 61 K 0.25324689560551 0.17536324467366 0.00000000000000 39.098 > 37 62 K 0.58658022893884 0.17536324467366 0.00000000000000 39.098 > 37 63 K 0.91991356227217 0.17536324467366 0.00000000000000 39.098 > 37 64 K 0.25324689560551 0.17536324467366 0.50000000000000 39.098 > 37 65 K 0.58658022893884 0.17536324467366 0.50000000000000 39.098 > 37 66 K 0.91991356227217 0.17536324467366 0.50000000000000 39.098 > 37 67 K 0.08658022893884 0.32463675532634 0.00000000000000 39.098 > 43 68 K 0.41991356227217 0.32463675532634 0.00000000000000 39.098 > 43 69 K 0.75324689560551 0.32463675532634 0.00000000000000 39.098 > 43 70 K 0.08658022893884 0.32463675532634 0.50000000000000 39.098 > 43 71 K 0.41991356227217 0.32463675532634 0.50000000000000 39.098 > 43 72 K 0.75324689560551 0.32463675532634 0.50000000000000 39.098 > 43 73 As 0.09413457768761 0.89787175813859 0.25000000000000 74.922 > 73 74 As 0.42746791102095 0.89787175813859 0.25000000000000 74.922 > 73 75 As 0.76080124435428 0.89787175813859 0.25000000000000 74.922 > 73 76 As 0.09413457768761 0.89787175813859 0.75000000000000 74.922 > 73 77 As 0.42746791102095 0.89787175813859 0.75000000000000 74.922 > 73 78 As 0.76080124435428 0.89787175813859 0.75000000000000 74.922 > 73 79 As 0.07253208897905 0.60212824186141 0.00000000000000 74.922 > 79 80 As 0.40586542231239 0.60212824186141 0.00000000000000 74.922 > 79 81 As 0.73919875564572 0.60212824186141 0.00000000000000 74.922 > 79 82 As 0.07253208897905 0.60212824186141 0.50000000000000 74.922 > 79 83 As 0.40586542231239 0.60212824186141 0.50000000000000 74.922 > 79 84 As 0.73919875564572 0.60212824186141 0.50000000000000 74.922 > 79 85 As 0.26080124435428 0.60212824186141 0.25000000000000 74.922 > 85 86 As 0.59413457768761 0.60212824186141 0.25000000000000 74.922 > 85 87 As 0.92746791102095 0.60212824186141 0.25000000000000 74.922 > 85 88 As 0.26080124435428 0.60212824186141 0.75000000000000 74.922 > 85 89 As 0.59413457768761 0.60212824186141 0.75000000000000 74.922 > 85 90 As 0.92746791102095 0.60212824186141 0.75000000000000 74.922 > 85 91 As 0.23919875564572 0.89787175813859 0.00000000000000 74.922 > 91 92 As 0.57253208897905 0.89787175813859 0.00000000000000 74.922 > 91 93 As 0.90586542231239 0.89787175813859 0.00000000000000 74.922 > 91 94 As 0.23919875564572 0.89787175813859 0.50000000000000 74.922 > 91 95 As 0.57253208897905 0.89787175813859 0.50000000000000 74.922 > 91 96 As 0.90586542231239 0.89787175813859 0.50000000000000 74.922 > 91 97 As 0.26080124435428 0.39787175813859 0.00000000000000 74.922 > 73 98 As 0.59413457768761 0.39787175813859 0.00000000000000 74.922 > 73 99 As 0.92746791102095 0.39787175813859 0.00000000000000 74.922 > 73 100 As 0.26080124435428 0.39787175813859 0.50000000000000 74.922 > 73 101 As 0.59413457768761 0.39787175813859 0.50000000000000 74.922 > 73 102 As 0.92746791102095 0.39787175813859 0.50000000000000 74.922 > 73 103 As 0.23919875564572 0.10212824186141 0.25000000000000 74.922 > 79 104 As 0.57253208897905 0.10212824186141 0.25000000000000 74.922 > 79 105 As 0.90586542231239 0.10212824186141 0.25000000000000 74.922 > 79 106 As 0.23919875564572 0.10212824186141 0.75000000000000 74.922 > 79 107 As 0.57253208897905 0.10212824186141 0.75000000000000 74.922 > 79 108 As 0.90586542231239 0.10212824186141 0.75000000000000 74.922 > 79 109 As 0.09413457768761 0.10212824186141 0.00000000000000 74.922 > 85 110 As 0.42746791102095 0.10212824186141 0.00000000000000 74.922 > 85 111 As 0.76080124435428 0.10212824186141 0.00000000000000 74.922 > 85 112 As 0.09413457768761 0.10212824186141 0.50000000000000 74.922 > 85 113 As 0.42746791102095 0.10212824186141 0.50000000000000 74.922 > 85 114 As 0.76080124435428 0.10212824186141 0.50000000000000 74.922 > 85 115 As 0.07253208897905 0.39787175813859 0.25000000000000 74.922 > 91 116 As 0.40586542231239 0.39787175813859 0.25000000000000 74.922 > 91 117 As 0.73919875564572 0.39787175813859 0.25000000000000 74.922 > 91 118 As 0.07253208897905 0.39787175813859 0.75000000000000 74.922 > 91 119 As 0.40586542231239 0.39787175813859 0.75000000000000 74.922 > 91 120 As 0.73919875564572 0.39787175813859 0.75000000000000 74.922 > 91 121 In 0.16666666666667 0.00000000000000 0.12500000000000 114.818 > 121 122 In 0.50000000000000 0.00000000000000 0.12500000000000 114.818 > 121 123 In 0.83333333333333 0.00000000000000 0.12500000000000 114.818 > 121 124 In 0.16666666666667 0.00000000000000 0.62500000000000 114.818 > 121 125 In 0.50000000000000 0.00000000000000 0.62500000000000 114.818 > 121 126 In 0.83333333333333 0.00000000000000 0.62500000000000 114.818 > 121 127 In 0.16666666666667 0.00000000000000 0.37500000000000 114.818 > 127 128 In 0.50000000000000 0.00000000000000 0.37500000000000 114.818 > 127 129 In 0.83333333333333 0.00000000000000 0.37500000000000 114.818 > 127 130 In 0.16666666666667 0.00000000000000 0.87500000000000 114.818 > 127 131 In 0.50000000000000 0.00000000000000 0.87500000000000 114.818 > 127 132 In 0.83333333333333 0.00000000000000 0.87500000000000 114.818 > 127 133 In 0.00000000000000 0.50000000000000 0.37500000000000 114.818 > 121 134 In 0.33333333333333 0.50000000000000 0.37500000000000 114.818 > 121 135 In 0.66666666666667 0.50000000000000 0.37500000000000 114.818 > 121 136 In 0.00000000000000 0.50000000000000 0.87500000000000 114.818 > 121 137 In 0.33333333333333 0.50000000000000 0.87500000000000 114.818 > 121 138 In 0.66666666666667 0.50000000000000 0.87500000000000 114.818 > 121 139 In 0.00000000000000 0.50000000000000 0.12500000000000 114.818 > 127 140 In 0.33333333333333 0.50000000000000 0.12500000000000 114.818 > 127 141 In 0.66666666666667 0.50000000000000 0.12500000000000 114.818 > 127 142 In 0.00000000000000 0.50000000000000 0.62500000000000 114.818 > 127 143 In 0.33333333333333 0.50000000000000 0.62500000000000 114.818 > 127 144 In 0.66666666666667 0.50000000000000 0.62500000000000 114.818 > 127----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 11.3113126 0.0000000 0.0000000 0.0000000 6.9870409 0.0000000 0.0000000 0.0000000 11.8183418-------------------------- Born effective charges -------------------------- 1 Na 1.3966057 0.0000000 0.0000000 0.0000000 0.1993470 0.0000000 0.0000000 0.0000000 0.8723667 2 Na 1.3966057 0.0000000 0.0000000 0.0000000 0.1993470 0.0000000 0.0000000 0.0000000 0.8723667 3 K 1.0425418 -0.2968320 0.0000000 -0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 4 K 1.0425418 0.2968320 0.0000000 0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 5 K 1.0425418 0.2968320 0.0000000 0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 6 K 1.0425418 -0.2968320 0.0000000 -0.0637185 1.3920195 0.0000000 0.0000000 0.0000000 1.1447424 7 As -2.4895800 -0.7778106 0.0000000 -0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 8 As -2.4895800 -0.7778106 0.0000000 -0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 9 As -2.4895800 0.7778106 0.0000000 0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 10 As -2.4895800 0.7778106 0.0000000 0.5109724 -1.9934918 0.0000000 0.0000000 0.0000000 -3.3825374 11 In 1.4974708 0.0000000 0.0000000 0.0000000 1.0035976 0.0000000 0.0000000 0.0000000 3.6032235 12 In 1.4974708 0.0000000 0.0000000 0.0000000 1.0035976 0.0000000 0.0000000 0.0000000 3.6032235----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (zxy) 0.00000000 (zxy) 0.00000000 (zyx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 1 7 42 ]Grid generation matrix: [ 0 7 7 ] [ 3 0 3 ] [ 7 7 0 ]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: 0.59, Number of G-points: 293, Lambda: 0.20Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/64) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 2.057 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 4.854 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.788 ( 0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/64) =======================q-point: (-0.14 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.559 ( 16.898 -0.000 -12.552) 21.050 0.656 ( 14.675 -0.000 -14.698) 20.770 1.026 ( 21.048 -0.000 -22.982) 31.163 2.005 ( 0.948 -0.000 5.514) 5.595 2.090 ( -8.605 0.000 1.296) 8.702 2.131 ( -0.468 0.000 0.496) 0.682 2.189 ( 1.003 -0.000 -1.527) 1.827 2.332 ( -6.477 0.000 -5.955) 8.798 2.394 ( 4.818 -0.000 2.333) 5.353 2.449 ( 3.238 -0.000 0.421) 3.265 2.518 ( -5.151 0.000 -3.191) 6.059 2.590 ( 3.846 -0.000 3.747) 5.370 2.810 ( 0.055 0.000 -2.849) 2.849 2.959 ( -5.437 0.000 4.234) 6.891 3.030 ( 0.539 0.000 -1.294) 1.401 3.045 ( -5.231 0.000 4.851) 7.134 3.166 ( 0.993 -0.000 4.602) 4.708 3.455 ( 3.484 -0.000 6.734) 7.582 3.662 ( -1.790 0.000 0.690) 1.918 3.729 ( -3.610 0.000 0.993) 3.744 3.803 ( 1.648 -0.000 -0.115) 1.652 3.918 ( 3.307 0.000 -12.746) 13.168 3.942 ( 1.934 -0.000 -2.767) 3.376 3.997 ( 4.524 -0.000 -1.149) 4.668 4.286 ( 1.867 -0.000 -2.440) 3.072 4.415 ( 0.655 0.000 -1.490) 1.628 4.814 ( -2.174 0.000 -1.788) 2.815 4.869 ( -1.279 0.000 -4.675) 4.847 4.998 ( -2.450 0.000 -4.112) 4.787 5.033 ( 1.692 -0.000 0.744) 1.848 5.514 ( -2.252 -0.000 4.403) 4.946 5.552 ( -0.123 0.000 -4.620) 4.621 5.750 ( -1.155 -0.000 2.225) 2.507 5.934 ( -2.996 0.000 1.972) 3.587 6.090 ( -0.169 -0.000 5.130) 5.133 6.233 ( 0.645 -0.000 2.744) 2.819======================= Grid point 2 (3/64) =======================q-point: (-0.29 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.213 ( 16.172 -0.000 -14.015) 21.400 1.230 ( 12.316 -0.000 -12.118) 17.278 1.736 ( 6.001 -0.000 -11.250) 12.750 1.885 ( -7.142 0.000 0.410) 7.154 1.910 ( 2.350 -0.000 2.703) 3.582 2.112 ( 1.192 -0.000 2.610) 2.869 2.232 ( 0.242 -0.000 -0.280) 0.371 2.354 ( -3.613 0.000 3.806) 5.248 2.355 ( -2.214 0.000 -4.954) 5.427 2.443 ( -0.197 -0.000 3.582) 3.587 2.496 ( 1.611 -0.000 3.072) 3.469 2.615 ( 0.027 -0.000 0.998) 0.998 2.731 ( -6.186 0.000 1.386) 6.340 2.761 ( -3.730 0.000 -1.138) 3.900 2.839 ( -3.446 0.000 3.507) 4.917 2.912 ( -3.733 -0.000 9.142) 9.875 3.216 ( 4.152 -0.000 -2.447) 4.819 3.396 ( 3.893 -0.000 6.549) 7.619 3.591 ( -5.391 0.000 1.967) 5.739 3.635 ( -1.731 0.000 -0.225) 1.746 3.831 ( 2.890 -0.000 1.536) 3.272 3.960 ( -0.982 0.000 -0.387) 1.056 4.245 ( 8.816 -0.000 -5.549) 10.417 4.299 ( 3.865 0.000 -13.493) 14.036 4.403 ( 3.993 -0.000 -2.554) 4.740 4.467 ( 0.990 -0.000 -1.456) 1.761 4.804 ( -0.991 0.000 -2.517) 2.705 4.904 ( -0.825 0.000 -2.194) 2.344 5.065 ( 3.177 -0.000 1.982) 3.745 5.150 ( -0.490 0.000 -10.845) 10.856 5.361 ( -0.795 -0.000 4.868) 4.933 5.637 ( -0.490 0.000 -3.062) 3.101 5.643 ( 1.028 -0.000 7.400) 7.471 5.819 ( -5.261 0.000 0.037) 5.261 5.926 ( -1.503 -0.000 8.518) 8.650 6.127 ( -3.612 0.000 4.726) 5.948======================= Grid point 3 (4/64) =======================q-point: (-0.43 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.671 ( 5.899 -0.000 -9.276) 10.993 1.689 ( 2.315 0.000 -5.901) 6.339 1.768 ( 4.433 -0.000 5.506) 7.068 1.840 ( 4.845 -0.000 0.584) 4.880 2.055 ( -3.263 0.000 -2.154) 3.910 2.071 ( -4.441 0.000 -10.276) 11.194 2.168 ( -1.621 -0.000 5.239) 5.484 2.182 ( 2.159 -0.000 6.707) 7.046 2.302 ( -8.663 0.000 -4.783) 9.895 2.383 ( 2.023 -0.000 4.084) 4.557 2.403 ( 0.562 -0.000 2.153) 2.225 2.484 ( -2.221 -0.000 9.794) 10.043 2.641 ( -4.924 0.000 -3.969) 6.325 2.721 ( -1.431 -0.000 4.234) 4.469 2.788 ( 2.114 -0.000 -2.330) 3.146 2.820 ( 0.648 -0.000 0.682) 0.941 3.326 ( 2.706 -0.000 -1.982) 3.354 3.389 ( 4.844 -0.000 2.281) 5.354 3.460 ( -2.777 0.000 0.824) 2.897 3.554 ( -4.722 0.000 1.417) 4.930 3.873 ( 4.525 -0.000 1.817) 4.876 3.932 ( -3.580 0.000 -1.315) 3.813 4.478 ( 1.123 -0.000 -1.590) 1.947 4.497 ( 2.170 -0.000 0.802) 2.314 4.521 ( 3.995 -0.000 -4.297) 5.867 4.580 ( 1.591 -0.000 -2.542) 2.999 4.902 ( -1.098 0.000 -7.600) 7.679 5.036 ( 1.528 -0.000 6.113) 6.301 5.041 ( 1.293 0.000 -11.278) 11.352 5.269 ( 1.856 -0.000 8.020) 8.232 5.373 ( 0.861 0.000 -9.720) 9.758 5.546 ( 4.549 -0.000 6.376) 7.832 5.641 ( -4.124 0.000 -2.085) 4.621 5.674 ( -1.446 -0.000 9.620) 9.728 5.758 ( -3.417 0.000 -4.123) 5.355 5.902 ( -4.650 0.000 6.505) 7.996======================= Grid point 7 (5/64) =======================q-point: ( 0.31 -0.02 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.811 ( -0.000 9.240 14.149) 16.899 1.039 ( -0.000 6.509 18.666) 19.768 1.493 ( -0.000 4.979 25.618) 26.097 1.783 ( 0.000 -4.773 -6.296) 7.901 2.128 ( -0.000 5.209 -5.383) 7.491 2.131 ( -0.000 -0.618 -9.385) 9.406 2.215 ( -0.000 0.630 1.422) 1.556 2.274 ( 0.000 -7.606 0.211) 7.609 2.341 ( 0.000 -4.022 -0.045) 4.023 2.438 ( -0.000 8.197 2.842) 8.676 2.554 ( -0.000 3.174 -1.443) 3.486 2.758 ( 0.000 -1.334 1.468) 1.984 2.830 ( -0.000 2.674 6.061) 6.624 2.949 ( -0.000 0.756 -4.594) 4.655 3.001 ( -0.000 2.443 -2.813) 3.726 3.086 ( -0.000 0.600 -3.084) 3.142 3.114 ( -0.000 3.265 -2.573) 4.157 3.235 ( 0.000 -7.410 -4.406) 8.620 3.525 ( 0.000 -3.239 -1.357) 3.512 3.684 ( 0.000 -7.894 -1.132) 7.974 3.849 ( -0.000 2.006 0.491) 2.065 3.873 ( 0.000 -3.830 0.043) 3.831 4.029 ( 0.000 0.889 6.496) 6.557 4.221 ( -0.000 3.313 9.907) 10.446 4.274 ( 0.000 -0.532 0.419) 0.677 4.449 ( -0.000 0.367 1.495) 1.539 4.856 ( 0.000 0.123 1.630) 1.634 4.856 ( -0.000 0.375 -0.452) 0.588 4.974 ( -0.000 -0.226 -1.892) 1.905 5.122 ( 0.000 -0.979 5.171) 5.263 5.404 ( -0.000 0.360 -8.344) 8.352 5.574 ( 0.000 -7.207 5.185) 8.878 5.659 ( -0.000 -0.398 -4.867) 4.884 5.980 ( -0.000 2.745 -7.467) 7.956 6.054 ( -0.000 4.393 0.672) 4.444 6.210 ( 0.000 -0.315 -0.407) 0.514======================= Grid point 8 (6/64) =======================q-point: ( 0.17 -0.02 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.698 ( 11.138 11.560 8.297) 18.070 0.748 ( 11.913 7.552 12.901) 19.115 1.191 ( 17.056 12.721 17.572) 27.595 1.879 ( 1.006 -7.379 -1.799) 7.662 2.057 ( -8.541 -3.155 0.783) 9.138 2.194 ( -2.211 -4.729 3.047) 6.045 2.232 ( -0.912 3.880 -2.124) 4.516 2.294 ( 0.264 3.098 0.716) 3.191 2.374 ( 2.646 -1.597 -3.831) 4.923 2.463 ( 4.634 4.889 0.549) 6.759 2.588 ( -3.848 4.825 2.539) 6.673 2.625 ( 1.699 2.314 -2.804) 4.013 2.787 ( 0.851 -1.833 2.101) 2.915 2.993 ( -6.783 3.623 -1.999) 7.945 3.035 ( -1.970 0.098 -3.815) 4.295 3.071 ( -2.320 1.335 -2.339) 3.555 3.193 ( -0.271 1.610 -3.234) 3.623 3.357 ( 1.099 -8.983 -3.837) 9.830 3.547 ( -1.005 -1.934 -3.961) 4.521 3.728 ( 2.442 -6.735 -0.736) 7.201 3.809 ( 2.807 -2.212 5.226) 6.331 3.904 ( 1.926 -3.291 0.657) 3.870 3.958 ( 3.197 0.497 3.183) 4.539 4.038 ( -1.718 6.842 5.349) 8.853 4.272 ( 2.044 -1.041 2.744) 3.577 4.421 ( 0.702 0.571 1.259) 1.551 4.831 ( -2.228 1.500 0.412) 2.718 4.850 ( -1.840 -1.706 6.641) 7.099 4.988 ( -1.449 -0.464 3.018) 3.380 5.037 ( 1.827 0.304 0.171) 1.860 5.413 ( 5.841 -8.609 5.086) 11.580 5.518 ( -1.942 0.087 -3.815) 4.281 5.752 ( -1.507 0.098 -1.685) 2.263 6.020 ( -4.784 5.275 -2.606) 7.583 6.110 ( -0.522 1.746 -4.884) 5.213 6.231 ( 0.318 -0.049 -2.388) 2.410======================= Grid point 9 (7/64) =======================q-point: ( 0.02 -0.02 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.893 ( 15.152 7.257 0.000) 16.800 0.999 ( 16.887 5.195 0.000) 17.668 1.442 ( 20.261 8.127 0.000) 21.830 1.830 ( -10.567 -4.980 -0.000) 11.682 1.929 ( 1.803 -7.032 -0.000) 7.260 2.066 ( -3.507 -2.975 -0.000) 4.599 2.221 ( -2.842 5.002 -0.000) 5.753 2.305 ( 1.607 5.988 0.000) 6.200 2.485 ( -0.008 -0.055 -0.000) 0.056 2.522 ( 2.967 0.299 0.000) 2.982 2.572 ( 4.322 5.621 0.000) 7.091 2.705 ( -5.812 0.414 -0.000) 5.827 2.729 ( 3.911 -1.005 0.000) 4.038 2.839 ( -8.421 1.334 -0.000) 8.526 2.985 ( -5.760 2.449 -0.000) 6.259 3.148 ( 7.363 2.611 0.000) 7.812 3.248 ( -0.553 -0.346 -0.000) 0.652 3.345 ( -3.884 -10.699 -0.000) 11.382 3.718 ( 3.385 -0.240 0.000) 3.393 3.753 ( 3.465 -5.168 0.000) 6.222 3.806 ( 3.944 -5.437 0.000) 6.717 3.894 ( -4.980 11.153 -0.000) 12.214 3.959 ( 0.579 -4.592 -0.000) 4.628 3.981 ( 3.906 -0.216 0.000) 3.912 4.249 ( 0.797 -0.896 0.000) 1.199 4.437 ( 2.110 0.569 0.000) 2.186 4.677 ( 2.061 0.267 0.000) 2.078 4.824 ( -1.190 0.520 -0.000) 1.299 4.917 ( -3.593 -0.369 -0.000) 3.612 5.092 ( 3.483 0.469 0.000) 3.514 5.480 ( -5.186 0.270 -0.000) 5.193 5.538 ( 5.577 -4.063 0.000) 6.900 5.697 ( -3.325 -0.095 -0.000) 3.326 5.971 ( -2.646 3.351 -0.000) 4.269 6.156 ( -0.360 0.893 -0.000) 0.963 6.278 ( 0.401 -0.662 0.000) 0.774======================= Grid point 10 (8/64) =======================q-point: (-0.12 -0.02 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.289 ( 13.704 0.243 -6.689) 15.251 1.373 ( 9.945 2.553 -6.668) 12.243 1.631 ( -9.395 -2.408 -4.108) 10.533 1.719 ( 1.456 1.340 1.042) 2.237 1.969 ( 2.126 -3.413 -0.046) 4.022 2.056 ( -3.643 0.214 -5.035) 6.218 2.154 ( -1.830 3.544 1.219) 4.171 2.388 ( 1.610 3.021 -1.574) 3.768 2.462 ( -0.058 0.050 0.327) 0.335 2.494 ( -0.373 -1.163 3.953) 4.137 2.613 ( 0.734 0.467 4.552) 4.634 2.633 ( -2.186 2.533 4.644) 5.724 2.657 ( 2.658 -0.666 1.308) 3.036 2.782 ( 0.827 -1.442 1.562) 2.281 2.887 ( 0.098 2.198 0.855) 2.360 3.092 ( -1.369 -0.300 10.463) 10.556 3.270 ( -3.859 -7.341 -2.665) 8.711 3.311 ( 4.388 2.704 1.030) 5.256 3.638 ( 2.897 0.039 6.038) 6.697 3.783 ( -6.018 7.791 -0.169) 9.846 3.814 ( -3.690 -2.993 -0.010) 4.751 3.878 ( 3.660 -5.098 1.158) 6.381 4.065 ( 1.434 0.587 -10.315) 10.430 4.178 ( 1.639 -1.120 -9.077) 9.292 4.335 ( 0.504 -0.337 -6.423) 6.451 4.495 ( 1.821 0.537 -0.893) 2.098 4.783 ( 0.631 -0.075 -1.633) 1.752 4.804 ( -0.691 -0.494 -1.157) 1.436 4.906 ( -1.277 -0.134 -7.565) 7.673 5.180 ( 3.885 0.817 0.489) 4.000 5.359 ( -3.701 0.196 -0.085) 3.707 5.599 ( 0.591 -0.940 0.441) 1.194 5.642 ( -2.046 0.050 -0.321) 2.071 5.896 ( -0.084 1.001 4.283) 4.399 6.084 ( -0.109 -0.004 6.401) 6.402 6.218 ( -0.306 -0.246 5.827) 5.841======================= Grid point 11 (9/64) =======================q-point: (-0.26 -0.02 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.469 ( -8.567 -2.258 -7.026) 11.308 1.594 ( -9.969 -2.959 -5.715) 11.866 1.698 ( 6.217 0.477 -6.705) 9.156 1.795 ( 3.358 3.873 -9.790) 11.051 1.929 ( -4.953 -1.839 1.346) 5.452 2.079 ( -0.894 2.691 4.420) 5.251 2.129 ( 3.044 3.230 -2.750) 5.221 2.316 ( 0.491 1.901 3.629) 4.126 2.438 ( 3.264 1.953 5.297) 6.522 2.496 ( 4.434 -3.881 5.383) 7.981 2.505 ( 0.612 -0.613 -1.535) 1.763 2.576 ( 2.933 -0.102 6.611) 7.233 2.661 ( -1.052 -4.034 3.982) 5.765 2.751 ( 4.053 -3.474 2.703) 5.984 2.851 ( 0.985 0.377 6.860) 6.940 2.890 ( 0.913 -1.343 2.884) 3.310 3.236 ( -1.280 -2.653 -0.572) 3.001 3.330 ( -0.990 -0.678 1.408) 1.850 3.635 ( -7.063 4.378 -1.169) 8.391 3.672 ( 4.854 7.932 0.149) 9.301 3.723 ( -5.346 -0.007 -0.177) 5.348 3.929 ( 2.278 -3.564 0.633) 4.277 4.284 ( -3.029 2.760 -11.175) 11.902 4.327 ( -4.301 0.118 -7.026) 8.239 4.482 ( -2.293 -0.834 -5.827) 6.317 4.546 ( -0.027 -1.190 -1.931) 2.268 4.811 ( 0.401 -0.577 -1.874) 2.001 4.867 ( 1.163 0.046 -4.949) 5.084 5.111 ( 0.075 -0.925 -7.595) 7.652 5.183 ( -1.014 0.292 -1.491) 1.827 5.350 ( 0.594 0.102 1.112) 1.265 5.547 ( -3.991 1.931 0.135) 4.436 5.645 ( 0.911 -0.043 0.875) 1.264 5.821 ( 4.097 -1.074 5.024) 6.571 5.908 ( 2.430 -0.832 9.982) 10.307 6.060 ( 1.448 0.087 8.202) 8.329======================= Grid point 12 (10/64) =======================q-point: (-0.40 -0.02 -0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.460 ( -7.850 -2.251 -8.776) 11.987 1.586 ( -6.719 -2.463 -8.299) 10.958 1.707 ( -5.330 -1.448 4.090) 6.873 1.840 ( -1.631 2.029 9.727) 10.070 1.910 ( -2.678 5.348 -7.573) 9.651 2.071 ( 2.193 2.978 -4.230) 5.619 2.216 ( -0.847 -1.246 -0.980) 1.797 2.296 ( 0.966 0.743 1.784) 2.161 2.445 ( 3.786 -1.563 0.643) 4.146 2.457 ( 3.709 -0.025 7.091) 8.002 2.494 ( 7.013 -2.616 1.948) 7.734 2.585 ( 6.167 -2.645 5.222) 8.503 2.684 ( 5.129 1.646 -3.172) 6.251 2.801 ( 3.501 -0.854 1.036) 3.750 2.828 ( 1.109 -1.118 2.934) 3.330 2.855 ( 4.080 -1.806 1.781) 4.804 3.200 ( -3.418 0.837 0.075) 3.520 3.266 ( -2.265 -4.167 0.199) 4.747 3.522 ( -2.843 7.485 1.109) 8.083 3.635 ( -4.317 -6.090 -3.020) 8.053 3.777 ( 1.856 9.324 -1.875) 9.690 3.935 ( -0.989 -1.782 -0.038) 2.039 4.330 ( -6.115 0.626 -4.800) 7.799 4.365 ( -4.710 2.461 -2.225) 5.761 4.481 ( -2.890 -1.900 -1.652) 3.833 4.528 ( -2.929 -2.112 0.447) 3.639 4.918 ( 0.326 0.786 -4.988) 5.061 4.991 ( -2.633 0.086 -9.455) 9.815 5.040 ( -2.275 -1.031 4.297) 4.970 5.230 ( -1.787 -0.234 9.865) 10.028 5.322 ( -3.610 0.484 -6.657) 7.589 5.489 ( -1.656 -0.901 7.301) 7.541 5.575 ( 1.692 3.807 -6.423) 7.655 5.806 ( 4.553 -2.652 6.756) 8.568 5.967 ( 7.895 -1.826 -1.788) 8.299 6.003 ( 5.971 1.288 4.723) 7.721======================= Grid point 13 (11/64) =======================q-point: ( 0.45 -0.02 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.235 ( -8.556 1.780 14.190) 16.665 1.410 ( -3.643 2.187 9.599) 10.497 1.646 ( -0.963 -1.892 -3.159) 3.806 1.868 ( 1.710 -1.570 -10.647) 10.897 2.005 ( -1.966 -4.425 10.347) 11.424 2.017 ( -1.660 4.922 -4.745) 7.035 2.237 ( -1.261 3.597 -2.063) 4.334 2.274 ( 0.299 -4.716 1.117) 4.856 2.376 ( -1.639 4.846 2.910) 5.886 2.507 ( 0.215 0.228 2.118) 2.141 2.560 ( 0.418 1.137 0.869) 1.491 2.655 ( 5.256 -2.079 -1.972) 5.986 2.817 ( 3.218 2.378 -1.693) 4.345 2.860 ( 6.989 -0.151 -0.057) 6.991 2.899 ( 4.116 3.769 -1.338) 5.739 2.957 ( 6.737 -2.369 0.400) 7.153 3.132 ( -4.187 0.592 -1.435) 4.466 3.214 ( -3.891 -3.957 -1.934) 5.877 3.501 ( 1.224 -0.065 0.351) 1.275 3.655 ( -1.221 -7.134 -3.056) 7.857 3.829 ( 0.018 6.801 -1.639) 6.995 3.902 ( -2.037 -1.774 -0.189) 2.708 4.208 ( -4.413 0.228 5.094) 6.743 4.295 ( -4.201 -0.163 -2.581) 4.933 4.421 ( -1.549 -0.593 5.734) 5.969 4.469 ( -0.519 -0.306 0.000) 0.602 4.913 ( -2.737 -0.376 2.355) 3.630 4.956 ( -1.352 0.308 3.359) 3.634 4.960 ( -1.106 0.204 3.659) 3.828 5.191 ( -1.045 0.306 -10.575) 10.631 5.290 ( -1.635 -1.277 7.108) 7.404 5.428 ( -1.047 1.863 -9.668) 9.901 5.738 ( 2.833 -5.577 7.159) 9.506 5.797 ( 1.585 3.379 -8.145) 8.960 6.046 ( 4.483 3.052 2.825) 6.115 6.148 ( 4.040 -1.318 -1.973) 4.685======================= Grid point 14 (12/64) =======================q-point: (-0.38 -0.05 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.137 ( 0.000 -4.058 -15.571) 16.091 1.373 ( 0.000 -1.807 -8.679) 8.866 1.640 ( -0.000 1.607 2.803) 3.231 1.894 ( -0.000 2.942 9.821) 10.252 1.975 ( -0.000 5.937 -14.295) 15.479 1.996 ( 0.000 -6.728 7.293) 9.923 2.220 ( 0.000 -2.086 1.045) 2.333 2.274 ( -0.000 3.625 0.257) 3.634 2.358 ( 0.000 -4.946 -4.194) 6.484 2.500 ( 0.000 -3.088 -2.928) 4.255 2.562 ( -0.000 0.281 -2.072) 2.090 2.699 ( -0.000 4.154 7.340) 8.434 2.890 ( 0.000 -3.726 0.337) 3.741 2.921 ( 0.000 -2.217 -2.608) 3.423 2.981 ( 0.000 -4.717 -0.130) 4.719 3.051 ( 0.000 -0.052 3.388) 3.388 3.058 ( -0.000 3.334 -1.122) 3.518 3.153 ( -0.000 5.840 3.324) 6.719 3.514 ( -0.000 0.532 -0.005) 0.532 3.643 ( -0.000 6.851 2.749) 7.381 3.829 ( 0.000 -5.760 1.929) 6.074 3.875 ( -0.000 0.846 0.061) 0.849 4.160 ( -0.000 0.275 -5.518) 5.525 4.247 ( 0.000 0.028 2.833) 2.833 4.408 ( -0.000 0.024 -6.268) 6.268 4.466 ( -0.000 0.200 0.172) 0.264 4.876 ( -0.000 -0.158 -2.053) 2.059 4.927 ( 0.000 0.050 2.342) 2.343 4.961 ( -0.000 0.159 -8.577) 8.578 5.179 ( 0.000 -0.028 10.315) 10.315 5.272 ( -0.000 1.391 -7.035) 7.171 5.417 ( 0.000 -2.210 10.350) 10.584 5.771 ( -0.000 6.318 -7.149) 9.541 5.813 ( 0.000 -3.929 8.059) 8.965 6.096 ( 0.000 -3.240 -2.634) 4.175 6.192 ( -0.000 1.388 1.331) 1.923======================= Grid point 15 (13/64) =======================q-point: ( 0.48 -0.05 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( 4.581 6.286 9.624) 12.374 1.456 ( 5.076 1.769 -0.275) 5.382 1.638 ( 0.537 0.968 4.864) 4.989 1.823 ( 0.120 -3.039 -11.416) 11.814 1.851 ( 2.912 -7.252 7.944) 11.144 2.118 ( -2.290 -0.468 0.815) 2.475 2.192 ( 1.294 1.180 0.318) 1.779 2.283 ( 1.728 0.204 0.531) 1.819 2.497 ( -0.998 4.590 2.746) 5.441 2.525 ( -2.659 0.725 -6.064) 6.661 2.577 ( -0.530 1.548 -1.078) 1.960 2.655 ( -0.196 2.356 -4.778) 5.331 2.821 ( -6.059 -2.632 -0.725) 6.646 2.863 ( -4.751 0.699 -0.747) 4.860 2.893 ( -4.683 -2.625 -1.115) 5.483 2.991 ( -6.448 3.272 -2.112) 7.532 3.109 ( 4.957 -2.320 0.396) 5.488 3.196 ( 3.762 3.009 -0.286) 4.826 3.506 ( -0.439 -3.892 -0.037) 3.917 3.580 ( 1.136 4.798 3.641) 6.130 3.788 ( 0.479 -8.167 1.991) 8.420 3.890 ( 2.447 -1.153 1.194) 2.957 4.213 ( 4.108 0.363 4.705) 6.257 4.285 ( 2.896 -0.645 -1.691) 3.415 4.436 ( 1.197 1.616 3.626) 4.146 4.483 ( 0.918 1.341 -0.670) 1.758 4.903 ( 1.756 -0.442 1.988) 2.690 4.957 ( 0.327 -0.158 9.538) 9.545 4.972 ( 3.490 0.683 -2.876) 4.574 5.198 ( 1.282 0.352 -10.107) 10.194 5.255 ( 2.226 -1.665 5.544) 6.202 5.470 ( 0.350 1.662 -9.068) 9.225 5.616 ( -1.742 -4.733 8.511) 9.893 5.885 ( -2.680 4.055 -6.635) 8.225 6.104 ( -4.572 1.168 0.905) 4.805 6.113 ( -3.897 -0.993 -2.148) 4.559======================= Grid point 16 (14/64) =======================q-point: ( 0.33 -0.05 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( 8.048 7.369 7.205) 13.077 1.358 ( 10.227 3.919 10.176) 14.950 1.737 ( 3.111 -5.289 7.430) 9.636 1.795 ( 4.956 -0.423 -1.721) 5.263 1.893 ( -5.137 -2.751 5.181) 7.798 2.064 ( 0.107 -4.921 -3.007) 5.768 2.204 ( -2.231 0.351 -0.569) 2.329 2.319 ( 0.527 -2.565 -2.152) 3.390 2.459 ( 1.073 3.435 1.134) 3.773 2.531 ( -1.918 1.048 -2.481) 3.306 2.642 ( -3.311 3.953 -5.530) 7.561 2.672 ( -4.659 3.853 -5.540) 8.201 2.677 ( -6.350 5.098 -0.637) 8.168 2.839 ( -4.420 1.281 -3.571) 5.825 2.900 ( -2.078 0.106 -4.200) 4.687 2.910 ( -3.476 1.943 -3.986) 5.634 3.195 ( 3.007 -2.859 0.950) 4.257 3.284 ( 3.362 2.471 -0.652) 4.223 3.517 ( 3.057 -2.490 0.789) 4.021 3.610 ( 4.724 -3.122 -0.600) 5.694 3.749 ( -1.829 -8.380 0.586) 8.597 3.925 ( 2.711 -0.940 0.992) 3.037 4.201 ( 5.604 0.037 7.554) 9.406 4.248 ( 0.805 -1.222 7.727) 7.864 4.408 ( 4.020 0.777 4.759) 6.277 4.510 ( 2.603 1.406 1.821) 3.474 4.823 ( -0.690 0.757 1.913) 2.170 4.891 ( -0.507 -0.406 2.454) 2.538 5.096 ( 2.353 1.440 1.122) 2.978 5.148 ( 1.263 -0.121 7.691) 7.795 5.376 ( -1.219 0.206 -4.607) 4.770 5.459 ( 3.400 -4.032 2.493) 5.834 5.658 ( -0.364 0.080 -5.075) 5.089 5.933 ( -5.480 1.812 -3.942) 6.989 5.988 ( -4.595 2.359 -5.428) 7.493 6.113 ( -3.163 -0.479 -5.388) 6.266======================= Grid point 17 (15/64) =======================q-point: ( 0.19 -0.05 0.48)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( 8.819 5.638 3.423) 11.013 1.441 ( 6.681 3.377 6.963) 10.224 1.587 ( -8.382 -1.629 6.708) 10.859 1.697 ( 1.309 -3.587 -2.762) 4.712 1.913 ( 5.699 -1.933 2.467) 6.503 2.041 ( -0.278 -1.096 3.611) 3.784 2.171 ( -3.909 -1.542 -2.622) 4.953 2.375 ( 1.916 -3.674 0.331) 4.157 2.487 ( -0.502 0.859 -3.720) 3.851 2.516 ( -3.903 3.565 -0.531) 5.313 2.607 ( -1.830 0.156 -4.348) 4.720 2.682 ( -2.364 3.265 -3.372) 5.255 2.722 ( -2.972 2.646 -3.739) 5.461 2.792 ( -0.997 2.503 0.449) 2.731 2.929 ( -2.802 1.430 -1.857) 3.653 3.076 ( 0.297 -1.348 -10.233) 10.326 3.190 ( 2.623 1.793 3.337) 4.607 3.362 ( 0.949 0.130 -1.564) 1.834 3.614 ( 5.793 -4.351 0.301) 7.252 3.713 ( -0.644 -2.420 -3.264) 4.114 3.737 ( 2.920 -4.817 -1.370) 5.797 3.940 ( -0.978 2.596 -0.215) 2.782 4.050 ( 1.506 -0.838 9.029) 9.192 4.161 ( 2.868 -0.348 8.291) 8.780 4.333 ( 0.871 0.064 6.790) 6.846 4.508 ( 0.851 0.503 1.531) 1.823 4.786 ( 0.056 0.065 3.000) 3.002 4.809 ( -0.727 1.085 -0.423) 1.373 4.909 ( -1.611 0.518 7.453) 7.642 5.193 ( 2.985 0.268 -0.044) 2.998 5.360 ( -3.959 -0.131 -0.264) 3.970 5.557 ( 4.204 -2.414 -0.622) 4.887 5.643 ( -1.943 0.010 0.432) 1.990 5.926 ( -2.826 1.386 -4.024) 5.109 6.093 ( -0.999 0.828 -6.485) 6.614 6.213 ( 0.139 -0.246 -5.587) 5.594======================= Grid point 18 (16/64) =======================q-point: ( 0.05 -0.05 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( -14.986 -2.475 -0.000) 15.189 1.288 ( -9.220 -2.282 -0.000) 9.499 1.580 ( 10.784 3.960 0.000) 11.488 1.769 ( -6.703 -3.357 -0.000) 7.497 1.937 ( 2.567 2.860 0.000) 3.843 2.000 ( 1.144 1.255 0.000) 1.698 2.173 ( 1.054 -1.774 0.000) 2.064 2.353 ( -3.300 -4.397 -0.000) 5.497 2.450 ( 2.648 0.690 0.000) 2.737 2.568 ( -1.222 0.227 -0.000) 1.243 2.650 ( -1.602 2.002 -0.000) 2.564 2.678 ( -2.275 -2.291 -0.000) 3.229 2.700 ( 1.439 -2.674 0.000) 3.036 2.797 ( -0.534 1.464 -0.000) 1.559 2.894 ( 0.867 -2.293 0.000) 2.451 3.200 ( 2.776 0.380 0.000) 2.802 3.246 ( 2.447 6.217 0.000) 6.682 3.330 ( -5.113 -1.262 -0.000) 5.266 3.748 ( 5.415 2.143 0.000) 5.824 3.772 ( -1.360 0.079 -0.000) 1.363 3.807 ( 1.732 -6.314 0.000) 6.548 3.899 ( -4.157 5.083 -0.000) 6.566 3.952 ( 1.089 -0.092 0.000) 1.093 4.038 ( -1.278 0.178 -0.000) 1.291 4.258 ( -0.023 0.209 0.000) 0.210 4.484 ( -1.671 -0.202 -0.000) 1.683 4.735 ( -3.306 -0.219 -0.000) 3.314 4.808 ( 0.037 0.564 0.000) 0.565 4.833 ( 3.967 0.265 0.000) 3.976 5.184 ( -4.651 -0.525 -0.000) 4.680 5.358 ( 5.197 -0.424 0.000) 5.214 5.604 ( -0.555 0.435 -0.000) 0.705 5.638 ( 1.731 0.046 0.000) 1.731 5.943 ( -0.037 -0.625 -0.000) 0.626 6.154 ( -0.167 -0.020 -0.000) 0.168 6.284 ( 0.014 0.396 0.000) 0.396======================= Grid point 19 (17/64) =======================q-point: (-0.10 -0.05 -0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.980 ( -14.678 -4.691 -7.892) 17.313 1.072 ( -16.332 -4.544 -6.686) 18.223 1.546 ( -14.089 -5.884 -8.940) 17.693 1.838 ( 8.821 3.427 -0.977) 9.513 1.929 ( -0.706 5.691 0.362) 5.746 2.134 ( 3.422 3.616 -5.097) 7.125 2.201 ( 2.005 -4.511 1.667) 5.210 2.328 ( -2.885 -5.143 -1.840) 6.178 2.432 ( -2.459 1.259 4.942) 5.661 2.523 ( 1.089 -2.045 -1.142) 2.583 2.557 ( -3.065 -4.642 2.490) 6.094 2.658 ( 1.114 0.507 2.272) 2.581 2.732 ( 2.100 0.711 1.372) 2.607 2.809 ( 8.120 -2.463 1.770) 8.668 2.943 ( 4.557 -2.213 3.411) 6.107 3.114 ( -1.090 0.835 8.094) 8.210 3.203 ( -3.101 -3.061 -1.005) 4.472 3.347 ( 2.175 10.740 -0.407) 10.966 3.571 ( -2.903 0.034 6.936) 7.519 3.793 ( -3.559 6.019 1.143) 7.085 3.840 ( 0.480 -3.051 -0.217) 3.096 3.921 ( 3.622 0.633 -0.096) 3.678 3.993 ( -4.023 0.126 -10.004) 10.784 4.098 ( -5.168 0.964 -7.262) 8.965 4.313 ( -1.583 0.657 -4.698) 5.001 4.450 ( -1.997 -0.783 -1.049) 2.388 4.787 ( 1.244 -0.826 -3.677) 3.969 4.822 ( 1.010 0.984 -3.746) 4.002 4.948 ( 2.207 0.032 -4.094) 4.651 5.096 ( -3.496 -0.851 -0.216) 3.604 5.450 ( 4.077 -0.426 2.784) 4.955 5.537 ( -4.888 4.579 -0.262) 6.703 5.704 ( 2.991 0.133 -0.082) 2.995 5.931 ( 3.171 -3.792 3.396) 5.998 6.095 ( 0.775 -0.924 5.566) 5.695 6.226 ( 0.452 0.364 4.330) 4.369======================= Grid point 20 (18/64) =======================q-point: (-0.24 -0.05 -0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.933 ( -10.432 -5.848 -13.374) 17.941 1.084 ( -5.212 -5.080 -17.156) 18.636 1.610 ( -8.548 -3.521 -19.263) 21.367 1.804 ( -1.828 4.034 4.812) 6.540 2.041 ( 5.506 0.180 3.842) 6.716 2.131 ( -0.319 -3.787 4.696) 6.041 2.254 ( 0.707 3.750 -0.594) 3.862 2.273 ( -2.313 -0.611 2.005) 3.121 2.358 ( -1.591 4.015 -1.388) 4.536 2.461 ( -0.732 -5.093 -0.321) 5.156 2.576 ( -1.942 -3.304 1.480) 4.109 2.644 ( 6.058 -2.741 -2.182) 6.998 2.831 ( 3.564 1.304 -1.539) 4.095 2.920 ( 5.295 -0.650 5.477) 7.646 2.946 ( 3.535 -3.628 2.778) 5.777 2.998 ( 4.801 0.764 4.020) 6.308 3.152 ( -2.720 -2.483 0.609) 3.733 3.275 ( -3.344 5.995 3.633) 7.767 3.501 ( 1.937 3.024 0.694) 3.658 3.704 ( -1.711 7.211 1.654) 7.594 3.848 ( 0.120 -3.511 0.079) 3.514 3.908 ( -2.264 3.420 0.325) 4.114 4.081 ( -4.898 0.021 -6.712) 8.309 4.226 ( -1.136 -1.484 -10.730) 10.892 4.318 ( -3.467 0.197 -1.119) 3.648 4.452 ( -0.503 -0.363 -1.413) 1.543 4.833 ( 1.226 -0.327 -1.984) 2.355 4.889 ( -1.563 0.225 -0.101) 1.582 5.008 ( -2.799 -0.333 1.663) 3.273 5.137 ( -1.014 0.740 -6.836) 6.950 5.392 ( 1.028 -0.444 7.362) 7.446 5.555 ( 1.001 6.646 -5.609) 8.754 5.654 ( 0.172 -0.386 6.242) 6.256 5.962 ( 2.025 -2.646 6.432) 7.244 6.007 ( 3.731 -3.891 0.343) 5.402 6.188 ( 2.200 0.417 1.821) 2.887======================= Grid point 21 (19/64) =======================q-point: (-0.07 -0.07 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.329 ( -0.000 0.000 -16.558) 16.558 0.499 ( -0.000 0.000 -22.912) 22.912 0.732 ( -0.000 0.000 -33.824) 33.824 1.990 ( 0.000 -0.000 5.328) 5.328 2.135 ( 0.000 -0.000 1.467) 1.467 2.174 ( -0.000 0.000 -2.146) 2.146 2.232 ( -0.000 0.000 -3.342) 3.342 2.292 ( 0.000 -0.000 6.701) 6.701 2.407 ( 0.000 -0.000 1.220) 1.220 2.440 ( -0.000 0.000 -1.885) 1.885 2.546 ( 0.000 -0.000 4.102) 4.102 2.629 ( -0.000 0.000 -7.742) 7.742 2.730 ( -0.000 0.000 -2.313) 2.313 3.004 ( 0.000 -0.000 2.271) 2.271 3.095 ( 0.000 -0.000 1.019) 1.019 3.098 ( 0.000 -0.000 5.437) 5.437 3.115 ( 0.000 -0.000 1.658) 1.658 3.427 ( 0.000 -0.000 6.294) 6.294 3.687 ( 0.000 -0.000 1.804) 1.804 3.770 ( 0.000 -0.000 1.048) 1.048 3.787 ( -0.000 0.000 -0.009) 0.009 3.890 ( -0.000 0.000 -12.541) 12.541 3.914 ( -0.000 0.000 -5.044) 5.044 3.943 ( 0.000 -0.000 1.476) 1.476 4.259 ( -0.000 0.000 -1.557) 1.557 4.409 ( -0.000 0.000 -1.674) 1.674 4.846 ( 0.000 -0.000 0.465) 0.465 4.878 ( 0.000 -0.000 1.550) 1.550 5.014 ( 0.000 -0.000 1.232) 1.232 5.039 ( -0.000 0.000 -3.112) 3.112 5.537 ( 0.000 -0.000 4.409) 4.409 5.619 ( -0.000 0.000 -4.073) 4.073 5.762 ( 0.000 -0.000 3.389) 3.389 5.972 ( 0.000 -0.000 1.296) 1.296 6.091 ( 0.000 -0.000 5.033) 5.033 6.203 ( -0.000 0.000 -0.568) 0.568======================= Grid point 22 (20/64) =======================q-point: (-0.21 -0.07 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.877 ( 14.054 -0.000 -16.435) 21.624 1.023 ( 6.377 0.000 -18.225) 19.308 1.552 ( 9.908 0.000 -24.781) 26.688 1.862 ( 1.541 -0.000 7.228) 7.390 2.035 ( -6.849 0.000 4.531) 8.212 2.078 ( 1.252 -0.000 4.727) 4.890 2.207 ( 0.610 -0.000 0.127) 0.623 2.360 ( 1.469 -0.000 1.329) 1.981 2.403 ( 1.055 -0.000 0.631) 1.229 2.461 ( -1.419 0.000 -3.265) 3.560 2.498 ( 2.690 -0.000 2.813) 3.892 2.606 ( -6.349 0.000 -4.045) 7.528 2.860 ( -2.278 0.000 -1.110) 2.534 2.886 ( -5.412 0.000 2.692) 6.044 2.917 ( -3.728 0.000 6.548) 7.535 3.005 ( -4.398 0.000 3.415) 5.568 3.122 ( 3.666 -0.000 -1.410) 3.928 3.325 ( 2.273 -0.000 5.554) 6.002 3.651 ( -0.036 -0.000 0.522) 0.524 3.691 ( -3.710 0.000 2.412) 4.426 3.792 ( 0.916 -0.000 0.950) 1.319 3.943 ( 2.335 -0.000 1.474) 2.761 4.087 ( 5.005 -0.000 -5.735) 7.612 4.212 ( 3.252 0.000 -13.607) 13.991 4.323 ( 3.378 -0.000 -0.488) 3.413 4.451 ( 0.415 0.000 -1.705) 1.755 4.830 ( -1.191 0.000 -2.193) 2.496 4.892 ( 1.843 -0.000 -0.143) 1.849 5.005 ( 2.299 -0.000 1.972) 3.029 5.147 ( 0.785 0.000 -7.331) 7.373 5.385 ( -1.153 -0.000 7.732) 7.817 5.623 ( 0.668 -0.000 9.316) 9.340 5.676 ( -3.378 0.000 -6.634) 7.445 5.920 ( -3.207 0.000 2.589) 4.122 5.957 ( -1.545 -0.000 3.665) 3.977 6.192 ( -2.137 0.000 1.377) 2.542======================= Grid point 23 (21/64) =======================q-point: (-0.36 -0.07 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( 13.154 -0.000 -12.054) 17.841 1.499 ( 7.732 -0.000 -11.314) 13.703 1.711 ( 1.730 -0.000 4.703) 5.011 1.820 ( -2.066 -0.000 6.229) 6.562 1.999 ( 4.098 -0.000 7.643) 8.672 2.092 ( 0.886 0.000 -8.452) 8.499 2.202 ( -1.156 0.000 -0.244) 1.181 2.305 ( -1.716 0.000 2.419) 2.965 2.395 ( 0.711 -0.000 2.102) 2.220 2.402 ( -7.719 0.000 -1.503) 7.864 2.480 ( -6.085 0.000 -3.704) 7.124 2.547 ( -3.624 0.000 4.105) 5.475 2.726 ( -1.144 0.000 1.314) 1.742 2.787 ( -1.629 0.000 -0.299) 1.656 2.791 ( -6.630 0.000 -1.740) 6.855 2.829 ( -3.029 0.000 -0.661) 3.100 3.252 ( 4.219 -0.000 -0.904) 4.315 3.288 ( 3.981 -0.000 3.248) 5.138 3.540 ( -4.267 0.000 2.759) 5.081 3.627 ( -1.905 0.000 0.917) 2.114 3.789 ( 2.906 -0.000 2.524) 3.849 3.961 ( 1.036 -0.000 0.484) 1.144 4.332 ( 8.197 -0.000 -2.364) 8.531 4.401 ( 5.142 -0.000 2.013) 5.522 4.499 ( 1.172 -0.000 -1.431) 1.850 4.513 ( 4.139 -0.000 -5.048) 6.527 4.932 ( -1.325 0.000 -7.502) 7.618 4.996 ( 2.871 0.000 -8.555) 9.024 4.998 ( 2.115 -0.000 4.131) 4.641 5.218 ( 2.192 -0.000 9.378) 9.631 5.342 ( 1.873 0.000 -7.517) 7.747 5.455 ( 3.389 -0.000 8.187) 8.861 5.718 ( -2.243 -0.000 9.255) 9.523 5.727 ( -4.288 0.000 -5.104) 6.667 5.882 ( -6.537 0.000 -3.712) 7.517 6.040 ( -7.025 0.000 3.343) 7.780======================= Grid point 24 (22/64) =======================q-point: ( 0.50 -0.07 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.642 ( 5.355 0.000 5.778) 7.878 1.701 ( 1.732 0.000 4.912) 5.208 1.797 ( 4.067 0.000 1.574) 4.361 1.878 ( 3.036 -0.000 -9.504) 9.977 1.991 ( -1.655 0.000 10.312) 10.444 1.997 ( 5.317 -0.000 4.776) 7.147 2.175 ( -1.696 0.000 3.497) 3.886 2.228 ( -3.117 0.000 -3.486) 4.677 2.297 ( -6.777 0.000 -2.858) 7.355 2.431 ( -1.437 -0.000 -5.544) 5.727 2.434 ( -2.866 0.000 -3.640) 4.633 2.481 ( -3.603 0.000 -11.387) 11.944 2.609 ( -1.269 0.000 5.670) 5.810 2.723 ( -2.532 0.000 -2.708) 3.707 2.826 ( -1.606 0.000 -1.402) 2.132 2.842 ( -0.955 -0.000 -2.728) 2.890 3.357 ( 1.091 0.000 1.271) 1.675 3.363 ( 4.415 -0.000 -1.140) 4.560 3.456 ( 2.620 -0.000 -0.556) 2.678 3.525 ( -5.169 -0.000 0.695) 5.215 3.828 ( 5.587 -0.000 2.420) 6.089 3.952 ( -2.098 -0.000 -0.597) 2.181 4.434 ( 4.639 -0.000 5.650) 7.310 4.444 ( 4.653 0.000 3.822) 6.022 4.572 ( 2.150 -0.000 0.078) 2.152 4.594 ( -0.378 -0.000 0.845) 0.925 4.896 ( -0.392 0.000 6.175) 6.187 5.041 ( 1.487 -0.000 11.109) 11.208 5.062 ( -0.763 0.000 -6.697) 6.740 5.272 ( 1.444 -0.000 -7.792) 7.925 5.378 ( 0.753 0.000 10.353) 10.381 5.545 ( 3.834 0.000 2.436) 4.542 5.554 ( 3.065 -0.000 -7.542) 8.141 5.717 ( -5.390 -0.000 -5.307) 7.564 5.811 ( -7.333 0.000 1.143) 7.422 5.887 ( -2.931 0.000 -7.528) 8.079======================= Grid point 26 (23/64) =======================q-point: ( 0.36 -0.07 -0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.495 ( -10.945 0.000 7.435) 13.232 1.517 ( -11.092 0.000 10.067) 14.979 1.736 ( 6.081 -0.000 5.714) 8.345 1.793 ( 1.747 -0.000 6.450) 6.682 1.940 ( -1.684 0.000 -2.685) 3.169 2.093 ( 2.838 -0.000 -1.856) 3.391 2.158 ( 6.214 -0.000 5.529) 8.318 2.308 ( 0.334 0.000 -7.654) 7.661 2.353 ( -0.449 0.000 -4.757) 4.778 2.474 ( -0.032 0.000 -3.966) 3.966 2.480 ( -2.480 0.000 -4.466) 5.108 2.544 ( 3.361 -0.000 1.888) 3.855 2.724 ( -2.054 0.000 1.960) 2.839 2.750 ( -0.463 0.000 -9.269) 9.281 2.801 ( -1.267 0.000 -1.924) 2.303 2.874 ( -0.480 0.000 -6.435) 6.453 3.285 ( -2.575 0.000 1.733) 3.104 3.469 ( 3.116 -0.000 -1.827) 3.612 3.483 ( -1.359 0.000 -4.578) 4.776 3.574 ( 3.983 -0.000 -0.358) 4.000 3.899 ( 4.699 -0.000 1.608) 4.966 3.907 ( -3.830 0.000 -1.465) 4.100 4.321 ( 2.117 -0.000 12.469) 12.647 4.385 ( -1.760 -0.000 7.992) 8.184 4.486 ( -2.982 -0.000 6.137) 6.823 4.501 ( -3.257 0.000 0.442) 3.286 4.799 ( -0.627 -0.000 1.570) 1.690 4.872 ( 1.458 -0.000 4.720) 4.940 5.132 ( -2.881 0.000 -2.874) 4.070 5.138 ( 0.474 -0.000 12.003) 12.013 5.354 ( 0.190 0.000 -1.099) 1.116 5.614 ( 2.578 -0.000 0.726) 2.678 5.645 ( 0.962 -0.000 -0.799) 1.251 5.760 ( -0.934 0.000 -5.472) 5.551 5.899 ( 0.638 0.000 -10.590) 10.609 6.064 ( 1.811 0.000 -8.206) 8.404======================= Grid point 27 (24/64) =======================q-point: ( 0.21 -0.07 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.941 ( -18.076 0.000 10.597) 20.953 1.019 ( -17.464 0.000 7.322) 18.937 1.459 ( -17.378 0.000 11.154) 20.649 1.888 ( 10.149 -0.000 -0.685) 10.172 2.024 ( -0.753 0.000 -5.380) 5.432 2.114 ( 1.317 -0.000 1.871) 2.289 2.170 ( 5.089 -0.000 5.040) 7.162 2.252 ( -1.770 -0.000 3.971) 4.348 2.453 ( -0.807 0.000 -4.253) 4.329 2.492 ( -2.769 0.000 -0.996) 2.942 2.539 ( -4.862 0.000 -0.868) 4.939 2.649 ( 3.627 -0.000 -2.474) 4.390 2.742 ( -1.492 0.000 0.384) 1.541 2.794 ( 8.658 -0.000 -3.737) 9.430 2.914 ( 6.044 -0.000 -3.230) 6.853 3.122 ( -3.343 0.000 -5.744) 6.646 3.164 ( -1.077 0.000 -0.604) 1.234 3.546 ( -3.702 0.000 -6.738) 7.688 3.623 ( 1.961 -0.000 0.645) 2.065 3.627 ( 5.329 -0.000 -1.978) 5.685 3.859 ( -3.451 0.000 -1.074) 3.615 3.957 ( 1.208 -0.000 -0.385) 1.268 4.006 ( -3.953 -0.000 12.636) 13.240 4.113 ( -5.606 0.000 6.365) 8.482 4.322 ( -1.328 -0.000 4.491) 4.683 4.441 ( -1.844 0.000 0.959) 2.079 4.780 ( 0.654 -0.000 3.259) 3.323 4.837 ( 1.480 -0.000 4.383) 4.627 4.949 ( 2.266 -0.000 4.339) 4.895 5.085 ( -3.277 0.000 -0.242) 3.285 5.443 ( 4.169 -0.000 -2.894) 5.075 5.596 ( -2.278 0.000 1.041) 2.505 5.705 ( 3.130 -0.000 0.161) 3.134 5.881 ( 1.252 0.000 -4.176) 4.359 6.085 ( 0.205 0.000 -5.644) 5.648 6.231 ( 0.404 0.000 -4.558) 4.576======================= Grid point 28 (25/64) =======================q-point: ( 0.07 -0.07 -0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.407 ( -19.303 0.000 0.000) 19.303 0.496 ( -22.481 0.000 0.000) 22.481 0.718 ( -32.229 0.000 0.000) 32.229 2.068 ( -0.967 0.000 0.000) 0.967 2.112 ( 7.805 -0.000 -0.000) 7.805 2.121 ( 1.728 -0.000 -0.000) 1.728 2.191 ( 3.003 -0.000 -0.000) 3.003 2.195 ( 0.293 -0.000 -0.000) 0.293 2.442 ( -3.294 0.000 0.000) 3.294 2.453 ( -2.913 0.000 0.000) 2.913 2.465 ( 1.136 -0.000 -0.000) 1.136 2.637 ( -3.800 0.000 0.000) 3.800 2.773 ( -1.713 0.000 0.000) 1.713 3.011 ( 1.542 -0.000 -0.000) 1.542 3.040 ( 8.394 -0.000 -0.000) 8.394 3.095 ( 5.496 -0.000 -0.000) 5.496 3.224 ( -3.111 0.000 0.000) 3.111 3.616 ( -5.188 0.000 0.000) 5.188 3.645 ( -3.298 0.000 0.000) 3.298 3.674 ( 2.896 -0.000 -0.000) 2.896 3.748 ( 1.840 -0.000 -0.000) 1.840 3.824 ( -2.241 0.000 0.000) 2.241 3.894 ( -3.769 0.000 0.000) 3.769 3.995 ( -2.218 0.000 0.000) 2.218 4.247 ( -0.670 0.000 0.000) 0.670 4.397 ( -0.860 0.000 0.000) 0.860 4.644 ( -0.783 0.000 0.000) 0.783 4.844 ( 0.857 -0.000 -0.000) 0.857 4.983 ( 2.079 -0.000 -0.000) 2.079 5.040 ( -1.236 0.000 0.000) 1.236 5.499 ( -4.343 0.000 0.000) 4.343 5.563 ( 2.303 -0.000 -0.000) 2.303 5.762 ( 2.319 -0.000 -0.000) 2.319 5.966 ( 2.308 -0.000 -0.000) 2.308 6.146 ( 0.016 -0.000 -0.000) 0.016 6.285 ( 0.141 -0.000 -0.000) 0.141======================= Grid point 29 (26/64) =======================q-point: ( 0.24 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.555 ( -0.000 14.181 10.861) 17.862 0.639 ( -0.000 10.753 17.912) 20.892 0.963 ( -0.000 18.539 21.445) 28.347 1.866 ( 0.000 -7.875 -1.797) 8.077 2.176 ( -0.000 0.689 1.650) 1.788 2.232 ( -0.000 7.094 -4.337) 8.315 2.233 ( 0.000 -9.555 2.884) 9.981 2.303 ( 0.000 -3.235 -3.008) 4.418 2.342 ( 0.000 -3.615 -2.481) 4.385 2.379 ( -0.000 9.925 2.824) 10.319 2.609 ( -0.000 3.489 -2.914) 4.546 2.678 ( -0.000 2.629 7.400) 7.854 2.711 ( 0.000 -0.185 2.047) 2.056 3.017 ( -0.000 0.463 -2.240) 2.287 3.099 ( -0.000 0.521 -4.697) 4.726 3.151 ( -0.000 2.620 -2.408) 3.558 3.174 ( -0.000 4.948 -3.609) 6.124 3.340 ( 0.000 -8.776 -5.539) 10.377 3.575 ( 0.000 -2.679 -3.161) 4.143 3.695 ( 0.000 -8.004 -0.085) 8.004 3.775 ( 0.000 -3.073 5.696) 6.473 3.877 ( 0.000 -6.008 -0.359) 6.018 3.918 ( -0.000 2.913 3.966) 4.921 4.077 ( -0.000 8.765 1.347) 8.868 4.243 ( 0.000 -1.251 1.874) 2.254 4.415 ( -0.000 0.560 1.444) 1.549 4.852 ( -0.000 -0.010 -0.212) 0.213 4.887 ( -0.000 0.725 -1.919) 2.051 4.994 ( 0.000 -1.485 1.155) 1.881 5.036 ( 0.000 -0.256 3.012) 3.023 5.336 ( 0.000 -13.784 15.931) 21.066 5.536 ( -0.000 -0.168 -4.077) 4.080 5.768 ( -0.000 0.345 -2.509) 2.532 6.096 ( -0.000 5.418 -4.703) 7.175 6.114 ( -0.000 1.939 -4.743) 5.124 6.213 ( -0.000 0.798 0.049) 0.800======================= Grid point 30 (27/64) =======================q-point: ( 0.10 -0.10 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.593 ( 12.972 13.360 0.000) 18.621 0.613 ( 18.140 9.147 0.000) 20.316 0.977 ( 20.479 19.786 0.000) 28.476 1.894 ( 1.225 -8.553 -0.000) 8.640 2.046 ( -9.185 -4.624 -0.000) 10.283 2.119 ( -1.474 -5.762 -0.000) 5.947 2.277 ( -2.235 7.091 -0.000) 7.435 2.280 ( 0.656 4.450 0.000) 4.498 2.426 ( 4.572 2.239 0.000) 5.091 2.451 ( 3.335 0.489 0.000) 3.370 2.551 ( -1.451 5.936 0.000) 6.111 2.664 ( 1.916 2.189 0.000) 2.909 2.763 ( 2.960 -2.178 0.000) 3.675 3.015 ( -7.387 3.211 -0.000) 8.055 3.076 ( -1.730 1.588 -0.000) 2.348 3.101 ( -4.590 0.513 -0.000) 4.619 3.236 ( -0.060 0.008 -0.000) 0.061 3.413 ( -1.420 -9.598 -0.000) 9.702 3.644 ( 3.140 -0.093 0.000) 3.141 3.692 ( 0.153 -3.419 -0.000) 3.422 3.739 ( 2.211 -5.421 0.000) 5.855 3.893 ( 3.723 -0.143 0.000) 3.725 3.919 ( 2.448 -5.669 0.000) 6.175 4.014 ( -7.234 11.710 -0.000) 13.764 4.229 ( 0.871 -1.385 0.000) 1.636 4.406 ( 0.837 0.673 0.000) 1.074 4.647 ( 0.767 0.310 0.000) 0.827 4.850 ( -1.136 0.944 -0.000) 1.476 4.978 ( -2.045 -0.451 -0.000) 2.094 5.036 ( 2.120 -0.133 0.000) 2.124 5.357 ( 12.025 -7.872 0.000) 14.373 5.560 ( -2.072 -0.276 -0.000) 2.090 5.761 ( -2.326 -0.092 -0.000) 2.327 6.055 ( -5.319 5.277 -0.000) 7.493 6.164 ( -0.297 1.544 0.000) 1.572 6.269 ( 0.820 -0.747 0.000) 1.109======================= Grid point 32 (28/64) =======================q-point: (-0.19 -0.10 0.52)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.478 ( 10.949 -2.324 -9.843) 14.905 1.527 ( 10.427 2.592 -7.491) 13.098 1.703 ( -6.232 -1.030 -5.288) 8.238 1.835 ( -2.993 1.450 -8.287) 8.929 1.924 ( 2.266 -1.500 2.636) 3.786 2.104 ( -1.887 0.607 4.290) 4.725 2.177 ( -4.545 -0.417 -5.649) 7.262 2.308 ( 0.095 1.765 5.620) 5.891 2.406 ( -0.275 3.878 7.238) 8.216 2.455 ( -1.931 -0.236 2.837) 3.440 2.505 ( 1.076 -0.470 3.508) 3.699 2.559 ( -2.378 1.790 1.532) 3.347 2.663 ( 3.705 -3.959 -0.615) 5.457 2.713 ( -3.163 -0.880 4.237) 5.360 2.841 ( 0.015 1.940 6.282) 6.574 2.871 ( 0.263 -0.131 4.575) 4.585 3.263 ( -0.616 -3.228 1.755) 3.726 3.335 ( -0.105 -2.685 -0.754) 2.791 3.547 ( 5.597 5.520 1.565) 8.016 3.777 ( -4.257 9.120 0.861) 10.101 3.833 ( -4.920 -5.720 -1.491) 7.690 3.854 ( 3.694 -4.604 1.097) 6.004 4.319 ( 0.863 -0.326 -11.691) 11.728 4.359 ( 1.889 -2.184 -7.700) 8.224 4.475 ( 2.957 -0.445 -5.256) 6.047 4.517 ( 1.865 1.210 -1.140) 2.498 4.801 ( 0.403 0.260 -2.285) 2.335 4.870 ( -1.468 -0.147 -4.746) 4.970 5.109 ( 0.355 -0.645 -5.932) 5.977 5.170 ( 1.733 1.335 -3.286) 3.947 5.352 ( -0.453 -0.093 1.211) 1.296 5.592 ( 0.219 -1.823 0.063) 1.838 5.645 ( -0.986 -0.003 0.812) 1.277 5.785 ( -1.273 1.880 4.896) 5.397 5.899 ( -1.310 0.060 10.359) 10.441 6.062 ( -1.709 -0.105 8.207) 8.384======================= Grid point 33 (29/64) =======================q-point: (-0.33 -0.10 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.632 ( -7.055 0.749 -7.811) 10.552 1.715 ( -3.795 -0.199 -6.887) 7.866 1.812 ( -3.917 -0.263 4.031) 5.626 1.894 ( -3.325 1.238 8.007) 8.758 1.940 ( 2.354 -1.836 -10.245) 10.671 2.039 ( -0.720 2.285 -7.167) 7.557 2.201 ( 3.736 1.539 0.826) 4.124 2.244 ( 1.280 0.412 5.659) 5.817 2.309 ( 5.627 1.222 0.844) 5.819 2.387 ( 2.697 -2.644 3.540) 5.176 2.409 ( 1.003 -1.355 5.475) 5.729 2.484 ( 2.534 -0.616 8.207) 8.611 2.608 ( 1.820 0.181 -5.117) 5.434 2.723 ( 2.346 -0.168 4.166) 4.784 2.786 ( 1.328 -2.249 -1.435) 2.980 2.837 ( 0.614 -0.599 2.594) 2.732 3.249 ( -0.990 -3.002 -1.098) 3.346 3.290 ( -0.677 -2.879 1.978) 3.558 3.628 ( -6.171 9.634 1.965) 11.608 3.699 ( 4.980 9.323 -2.188) 10.794 3.757 ( -6.096 -5.486 -2.688) 8.630 3.910 ( 3.319 -4.300 1.199) 5.562 4.441 ( -4.168 0.988 -4.331) 6.092 4.470 ( -3.697 2.021 -5.051) 6.578 4.540 ( -2.104 -2.138 0.346) 3.020 4.570 ( -0.115 -1.983 0.056) 1.987 4.909 ( 0.301 0.767 -6.630) 6.681 5.039 ( -1.355 -0.119 -11.259) 11.341 5.061 ( 0.033 -0.220 6.067) 6.071 5.270 ( -1.473 -0.132 7.802) 7.941 5.377 ( -1.031 -0.098 -9.935) 9.989 5.545 ( -3.508 -0.016 4.930) 6.050 5.573 ( -1.655 1.666 0.009) 2.349 5.706 ( 4.218 -0.888 6.504) 7.802 5.799 ( 6.585 -1.002 -1.935) 6.937 5.891 ( 3.493 0.336 7.183) 7.994======================= Grid point 34 (30/64) =======================q-point: ( 0.52 -0.10 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.458 ( -11.273 -1.573 11.253) 16.006 1.535 ( -8.087 1.867 10.618) 13.477 1.691 ( -3.306 -0.481 -4.973) 5.991 1.843 ( 0.599 1.095 -7.269) 7.375 2.028 ( -0.147 -3.149 5.442) 6.289 2.062 ( -2.385 2.148 -2.417) 4.018 2.242 ( 2.363 -0.124 -0.789) 2.494 2.262 ( 0.344 0.078 -0.775) 0.852 2.391 ( 0.865 1.702 -0.483) 1.969 2.471 ( 4.800 1.389 1.436) 5.199 2.494 ( 6.739 0.382 -1.479) 6.910 2.516 ( 4.087 -0.045 -3.756) 5.551 2.724 ( 4.204 -1.495 3.088) 5.426 2.769 ( 3.280 0.860 -2.726) 4.351 2.807 ( 4.426 0.939 0.511) 4.553 2.834 ( 2.085 0.239 -0.589) 2.180 3.208 ( -2.703 -0.195 -1.010) 2.892 3.289 ( -2.497 -5.091 -2.225) 6.092 3.486 ( -1.090 4.623 1.851) 5.098 3.704 ( -3.668 -6.643 -3.027) 8.170 3.818 ( 1.431 8.465 -1.639) 8.740 3.928 ( 0.315 -3.753 0.555) 3.807 4.340 ( -7.571 0.207 3.741) 8.447 4.402 ( -5.183 -0.344 -1.129) 5.315 4.479 ( -3.409 -1.849 4.415) 5.877 4.494 ( -1.715 0.121 0.311) 1.747 4.931 ( 0.789 -0.259 6.637) 6.689 4.993 ( -2.757 -0.140 8.942) 9.358 5.014 ( -2.332 1.220 -4.052) 4.832 5.223 ( -1.997 0.346 -9.538) 9.751 5.335 ( -2.345 -0.603 7.302) 7.694 5.467 ( -2.764 0.965 -8.005) 8.524 5.669 ( 3.174 -4.227 5.655) 7.741 5.747 ( 2.972 2.316 -8.521) 9.317 5.917 ( 7.204 2.437 3.059) 8.197 6.029 ( 6.712 -0.958 -3.774) 7.760======================= Grid point 36 (31/64) =======================q-point: ( 0.55 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.274 ( -0.000 8.177 10.259) 13.119 1.397 ( -0.000 0.162 -4.415) 4.418 1.650 ( -0.000 2.232 7.631) 7.950 1.804 ( 0.000 -8.907 10.299) 13.616 1.827 ( 0.000 -2.795 -12.799) 13.100 2.151 ( -0.000 6.818 -3.940) 7.875 2.177 ( 0.000 -4.184 2.770) 5.017 2.252 ( -0.000 0.414 1.721) 1.770 2.501 ( -0.000 7.059 7.524) 10.316 2.557 ( -0.000 0.092 -8.979) 8.979 2.571 ( -0.000 0.979 -1.090) 1.465 2.650 ( -0.000 1.138 -7.576) 7.660 2.891 ( 0.000 -4.489 0.054) 4.489 2.956 ( 0.000 -3.201 -1.114) 3.389 2.980 ( -0.000 3.172 2.724) 4.181 2.994 ( 0.000 -5.981 -0.983) 6.061 3.101 ( -0.000 4.015 1.207) 4.193 3.120 ( -0.000 4.241 -3.933) 5.784 3.513 ( 0.000 -3.057 0.286) 3.070 3.571 ( -0.000 4.090 3.698) 5.514 3.778 ( 0.000 -7.762 2.634) 8.197 3.860 ( 0.000 -2.302 1.562) 2.782 4.169 ( -0.000 0.872 4.125) 4.216 4.251 ( -0.000 0.367 -2.697) 2.722 4.425 ( -0.000 1.385 4.200) 4.423 4.478 ( -0.000 1.143 -0.901) 1.455 4.879 ( 0.000 0.077 1.840) 1.842 4.927 ( -0.000 0.096 -2.505) 2.506 4.956 ( 0.000 -0.292 8.512) 8.517 5.181 ( -0.000 0.264 -7.520) 7.524 5.232 ( 0.000 -1.988 3.413) 3.950 5.467 ( -0.000 1.969 -9.807) 10.003 5.636 ( 0.000 -5.184 8.614) 10.053 5.914 ( -0.000 4.631 -6.482) 7.966 6.152 ( 0.000 -2.093 -2.528) 3.282 6.157 ( -0.000 2.118 1.783) 2.769======================= Grid point 37 (32/64) =======================q-point: ( 0.40 -0.12 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.136 ( 5.674 11.871 7.960) 15.378 1.214 ( 2.816 6.058 14.497) 15.962 1.617 ( 5.988 -3.856 9.235) 11.662 1.719 ( 3.075 -3.583 -1.899) 5.089 2.014 ( -6.071 -2.130 -1.030) 6.516 2.076 ( -1.097 -5.945 -0.978) 6.124 2.227 ( -0.321 1.236 -1.752) 2.168 2.285 ( 2.568 -0.041 -2.912) 3.883 2.401 ( 3.764 6.064 3.929) 8.148 2.579 ( -2.334 2.882 -2.589) 4.523 2.669 ( 0.490 6.832 -2.170) 7.185 2.736 ( -3.397 5.872 -1.813) 7.022 2.814 ( -3.807 -0.199 1.150) 3.982 2.923 ( -3.116 -0.772 -4.537) 5.558 2.960 ( -3.456 -2.358 -5.457) 6.876 3.037 ( -6.418 3.346 -2.211) 7.568 3.108 ( 4.843 -5.436 0.131) 7.282 3.218 ( 1.822 1.295 -1.209) 2.542 3.492 ( 0.026 -1.896 1.008) 2.147 3.537 ( 2.030 -3.654 -0.229) 4.186 3.751 ( 1.290 -8.612 1.353) 8.813 3.846 ( 3.665 -3.483 3.091) 5.926 4.105 ( 2.861 1.492 5.409) 6.298 4.255 ( -0.728 0.548 5.087) 5.168 4.330 ( 2.996 1.294 4.396) 5.475 4.470 ( 0.750 1.094 1.478) 1.986 4.840 ( -0.875 0.105 1.675) 1.893 4.883 ( 1.009 -0.238 0.123) 1.044 5.022 ( 3.717 0.900 -1.498) 4.108 5.122 ( 1.548 -0.560 5.873) 6.100 5.388 ( -0.534 -1.748 -0.120) 1.832 5.424 ( 0.524 -3.331 1.886) 3.864 5.669 ( -0.647 0.640 -7.111) 7.169 6.021 ( -2.665 2.454 -5.919) 6.939 6.087 ( -4.032 2.934 -0.818) 5.053 6.175 ( -2.258 -0.696 -2.874) 3.721======================= Grid point 38 (33/64) =======================q-point: ( 0.26 -0.12 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.165 ( 8.343 11.660 3.993) 14.883 1.187 ( 14.038 5.061 5.596) 15.938 1.611 ( 7.040 -1.889 4.068) 8.348 1.768 ( -6.851 -2.597 3.213) 8.001 1.814 ( 2.223 -4.220 1.400) 4.971 2.040 ( 0.054 -4.108 3.674) 5.512 2.260 ( -2.842 0.999 -3.226) 4.414 2.341 ( 0.397 -1.644 1.381) 2.184 2.469 ( 2.120 1.779 -3.629) 4.564 2.606 ( -3.335 0.524 -3.210) 4.658 2.665 ( -2.497 6.980 -0.044) 7.413 2.698 ( 0.140 5.920 -0.959) 5.999 2.782 ( -1.594 5.803 -2.383) 6.473 2.878 ( -8.278 3.264 -1.138) 8.971 2.988 ( -2.665 1.405 -3.743) 4.805 3.084 ( -0.612 -2.016 -8.818) 9.066 3.156 ( 1.116 -5.694 1.604) 6.020 3.267 ( 5.830 2.285 1.820) 6.521 3.530 ( 2.396 -7.179 -1.352) 7.688 3.640 ( 3.871 -3.781 -2.420) 5.928 3.749 ( -0.106 -5.901 0.074) 5.902 3.879 ( 5.159 -3.911 3.494) 7.357 4.048 ( 1.965 1.918 5.202) 5.882 4.103 ( -0.529 1.586 4.877) 5.155 4.299 ( 2.116 -0.567 5.151) 5.597 4.469 ( 2.164 0.819 1.656) 2.845 4.791 ( -0.400 -0.694 7.628) 7.670 4.828 ( -1.336 1.413 -1.497) 2.454 4.955 ( -2.192 0.776 4.412) 4.987 5.117 ( 3.620 0.976 0.686) 3.812 5.432 ( 6.713 -3.896 -0.426) 7.773 5.457 ( -3.629 -0.252 -2.172) 4.237 5.700 ( -2.920 -0.133 0.048) 2.923 6.009 ( -4.715 2.705 -3.205) 6.311 6.124 ( -1.723 1.609 -5.456) 5.944 6.217 ( -0.572 -0.462 -3.983) 4.050======================= Grid point 39 (34/64) =======================q-point: ( 0.12 -0.12 0.55)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.337 ( 10.714 8.248 0.000) 13.521 1.340 ( 4.784 2.026 0.000) 5.196 1.510 ( -11.260 -2.180 -0.000) 11.469 1.762 ( 5.929 -4.901 0.000) 7.692 1.867 ( 3.067 -2.691 0.000) 4.080 1.988 ( 0.330 -0.187 0.000) 0.379 2.201 ( -3.644 0.831 -0.000) 3.737 2.364 ( 2.569 -2.398 0.000) 3.514 2.495 ( -6.484 3.897 -0.000) 7.565 2.570 ( 1.073 0.383 0.000) 1.140 2.661 ( -1.416 3.024 -0.000) 3.339 2.735 ( -5.072 3.206 -0.000) 6.000 2.751 ( 2.636 -2.255 0.000) 3.469 2.771 ( -2.578 1.385 -0.000) 2.927 2.951 ( -4.098 2.371 -0.000) 4.735 3.139 ( 2.365 0.838 0.000) 2.509 3.204 ( 0.318 -0.722 0.000) 0.789 3.380 ( 2.567 0.735 0.000) 2.670 3.617 ( 5.066 -6.728 0.000) 8.422 3.765 ( 2.530 -4.873 0.000) 5.491 3.768 ( 1.652 -0.203 0.000) 1.664 3.904 ( 2.953 -2.765 0.000) 4.045 3.985 ( -3.803 4.923 -0.000) 6.221 4.036 ( 1.464 -0.001 0.000) 1.464 4.251 ( 0.690 -0.380 0.000) 0.787 4.489 ( 1.201 0.242 0.000) 1.225 4.741 ( 3.225 0.232 0.000) 3.233 4.826 ( -1.464 1.930 -0.000) 2.422 4.827 ( -3.805 -0.263 -0.000) 3.814 5.190 ( 4.003 0.064 0.000) 4.004 5.364 ( -5.506 0.038 -0.000) 5.506 5.565 ( 4.075 -2.675 0.000) 4.875 5.637 ( -1.637 -0.047 -0.000) 1.637 5.971 ( -2.504 1.516 -0.000) 2.927 6.164 ( -0.780 0.888 -0.000) 1.182 6.275 ( 0.693 -0.373 0.000) 0.787======================= Grid point 41 (35/64) =======================q-point: (-0.17 -0.12 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.201 ( -13.780 -0.434 -12.139) 18.369 1.271 ( -11.639 -3.382 -11.678) 16.831 1.762 ( -4.740 -1.325 -8.480) 9.805 1.831 ( 1.000 2.484 1.780) 3.216 1.940 ( 2.896 0.117 -1.922) 3.478 2.134 ( 0.468 -0.564 3.485) 3.561 2.235 ( 1.248 3.778 -2.025) 4.464 2.309 ( -0.488 -3.056 3.551) 4.711 2.390 ( -1.401 -1.220 -1.764) 2.561 2.474 ( -0.937 -2.905 3.800) 4.874 2.543 ( 2.149 -3.999 0.371) 4.555 2.611 ( 1.263 0.136 3.517) 3.739 2.686 ( 7.478 2.498 0.664) 7.912 2.793 ( 5.022 -2.146 0.310) 5.470 2.863 ( 2.704 -1.953 4.014) 5.219 2.909 ( 3.616 0.390 8.020) 8.806 3.227 ( -3.419 -1.111 0.044) 3.596 3.341 ( -1.383 7.739 1.734) 8.051 3.470 ( -0.507 -1.861 1.556) 2.478 3.758 ( -3.367 5.665 2.055) 6.903 3.838 ( 0.989 -5.921 0.301) 6.010 3.920 ( 1.871 3.241 -0.146) 3.746 4.221 ( -7.290 1.656 -7.844) 10.836 4.282 ( -3.842 1.507 -11.048) 11.794 4.399 ( -3.832 0.112 -2.783) 4.737 4.478 ( -1.783 -1.122 -1.347) 2.500 4.807 ( 0.970 -0.435 -2.568) 2.779 4.900 ( 0.694 0.377 -2.285) 2.418 5.074 ( -2.920 -0.719 0.766) 3.103 5.149 ( -0.196 0.062 -9.776) 9.778 5.368 ( 1.058 -0.498 4.905) 5.042 5.562 ( -1.605 4.861 -1.952) 5.478 5.655 ( -0.073 -0.231 5.441) 5.446 5.871 ( 5.614 -3.504 1.258) 6.736 5.943 ( 2.415 -1.481 7.743) 8.245 6.123 ( 3.501 0.355 4.911) 6.042======================= Grid point 43 (36/64) =======================q-point: (-0.14 -0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.705 ( -0.000 0.000 -18.577) 18.577 0.961 ( -0.000 0.000 -20.463) 20.463 1.422 ( -0.000 0.000 -30.970) 30.970 1.846 ( 0.000 -0.000 8.008) 8.008 2.063 ( 0.000 -0.000 5.433) 5.433 2.136 ( 0.000 -0.000 8.254) 8.254 2.207 ( -0.000 0.000 -0.650) 0.650 2.335 ( -0.000 0.000 -5.900) 5.900 2.370 ( 0.000 -0.000 2.205) 2.205 2.431 ( 0.000 -0.000 6.237) 6.237 2.495 ( -0.000 0.000 -3.144) 3.144 2.784 ( -0.000 0.000 -6.108) 6.108 2.789 ( -0.000 0.000 -2.645) 2.645 2.934 ( 0.000 -0.000 5.670) 5.670 2.967 ( 0.000 -0.000 4.519) 4.519 3.075 ( 0.000 -0.000 0.579) 0.579 3.081 ( 0.000 -0.000 0.965) 0.965 3.305 ( 0.000 -0.000 5.275) 5.275 3.649 ( 0.000 -0.000 1.764) 1.764 3.734 ( 0.000 -0.000 2.261) 2.261 3.783 ( 0.000 -0.000 0.660) 0.660 3.904 ( 0.000 -0.000 2.108) 2.108 4.038 ( -0.000 0.000 -6.288) 6.288 4.179 ( -0.000 0.000 -13.574) 13.574 4.281 ( 0.000 -0.000 0.034) 0.034 4.448 ( -0.000 0.000 -1.752) 1.752 4.852 ( 0.000 -0.000 0.348) 0.348 4.854 ( -0.000 0.000 -1.938) 1.938 4.978 ( 0.000 -0.000 2.131) 2.131 5.135 ( -0.000 0.000 -5.823) 5.823 5.398 ( 0.000 -0.000 8.652) 8.652 5.616 ( 0.000 -0.000 9.771) 9.771 5.730 ( -0.000 0.000 -6.013) 6.013 5.947 ( 0.000 -0.000 8.044) 8.044 5.982 ( -0.000 0.000 -2.156) 2.156 6.213 ( -0.000 0.000 -0.251) 0.251======================= Grid point 44 (37/64) =======================q-point: (-0.29 -0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.224 ( 11.027 -0.000 -15.496) 19.019 1.381 ( 3.335 0.000 -13.565) 13.969 1.686 ( 0.707 -0.000 5.049) 5.098 1.887 ( -3.497 -0.000 9.560) 10.180 1.929 ( 2.304 -0.000 8.975) 9.266 2.072 ( 1.741 0.000 -18.815) 18.896 2.185 ( 0.992 -0.000 -0.315) 1.041 2.300 ( 0.156 -0.000 3.857) 3.860 2.356 ( 2.633 -0.000 2.902) 3.918 2.500 ( 0.949 0.000 -2.239) 2.432 2.549 ( -1.948 0.000 -4.558) 4.957 2.687 ( -9.116 0.000 -3.453) 9.748 2.783 ( -0.522 -0.000 5.704) 5.728 2.850 ( -2.301 0.000 0.722) 2.411 2.854 ( -5.638 0.000 0.387) 5.651 2.985 ( -7.138 0.000 -1.142) 7.229 3.157 ( 4.266 -0.000 -1.217) 4.436 3.222 ( 2.242 -0.000 4.151) 4.718 3.629 ( -3.692 0.000 3.382) 5.007 3.633 ( 1.102 -0.000 1.258) 1.673 3.752 ( 0.834 -0.000 3.000) 3.114 3.902 ( 3.552 -0.000 2.288) 4.225 4.204 ( 3.674 -0.000 -4.880) 6.108 4.296 ( 4.124 -0.000 2.815) 4.994 4.436 ( 2.461 0.000 -6.570) 7.016 4.478 ( 0.594 -0.000 -0.627) 0.864 4.917 ( 3.253 -0.000 -2.709) 4.233 4.952 ( 1.966 -0.000 2.852) 3.464 4.959 ( -0.320 0.000 -9.763) 9.768 5.187 ( 0.825 -0.000 10.899) 10.930 5.304 ( 1.484 0.000 -7.912) 8.050 5.405 ( 1.450 -0.000 9.991) 10.096 5.755 ( -1.155 -0.000 8.880) 8.955 5.816 ( -3.625 0.000 -6.277) 7.249 6.000 ( -4.097 0.000 -3.523) 5.403 6.163 ( -4.127 0.000 1.489) 4.388======================= Grid point 45 (38/64) =======================q-point: (-0.43 -0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.516 ( 5.282 -0.000 4.857) 7.175 1.618 ( 5.538 -0.000 8.548) 10.185 1.707 ( 3.768 -0.000 -2.248) 4.388 1.824 ( 7.856 -0.000 6.969) 10.502 1.825 ( 1.747 0.000 -10.489) 10.634 2.029 ( -1.812 -0.000 6.800) 7.037 2.235 ( -1.371 -0.000 2.842) 3.155 2.273 ( -1.083 0.000 1.078) 1.528 2.453 ( -6.068 0.000 -1.693) 6.299 2.468 ( -2.324 0.000 -9.428) 9.710 2.569 ( -10.034 0.000 -6.479) 11.944 2.595 ( -5.220 0.000 -7.152) 8.854 2.655 ( -2.627 0.000 3.848) 4.659 2.812 ( -3.537 0.000 -0.251) 3.546 2.843 ( 0.753 0.000 -3.444) 3.526 2.882 ( -5.067 0.000 -3.164) 5.974 3.254 ( 5.474 -0.000 0.816) 5.535 3.264 ( 5.538 -0.000 -0.725) 5.585 3.481 ( -3.115 0.000 2.716) 4.133 3.603 ( -1.828 0.000 0.940) 2.055 3.721 ( 3.965 -0.000 3.776) 5.476 3.937 ( 3.375 -0.000 1.709) 3.783 4.325 ( 5.921 -0.000 4.806) 7.626 4.334 ( 3.793 -0.000 2.341) 4.458 4.510 ( 3.108 -0.000 1.398) 3.408 4.555 ( 3.105 -0.000 0.198) 3.112 4.907 ( -0.379 -0.000 4.230) 4.247 4.990 ( 2.697 -0.000 9.482) 9.858 5.052 ( 2.057 0.000 -4.715) 5.144 5.233 ( 1.735 0.000 -10.044) 10.193 5.316 ( 4.388 -0.000 6.184) 7.583 5.503 ( 1.366 0.000 -8.225) 8.338 5.525 ( -1.310 -0.000 8.206) 8.309 5.840 ( -5.627 0.000 -5.437) 7.824 5.984 ( -5.270 0.000 -5.556) 7.657 5.990 ( -8.204 0.000 1.182) 8.289======================= Grid point 46 (39/64) =======================q-point: ( 0.43 -0.14 -0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.544 ( 5.361 -0.000 2.984) 6.136 1.613 ( 3.542 -0.000 2.709) 4.460 1.655 ( 5.936 -0.000 9.879) 11.525 1.762 ( -5.763 0.000 10.617) 12.080 1.964 ( 6.552 -0.000 1.503) 6.722 2.030 ( 2.462 -0.000 -3.538) 4.310 2.081 ( -5.895 0.000 1.138) 6.004 2.291 ( 1.360 0.000 -3.381) 3.644 2.407 ( -4.526 0.000 -5.402) 7.047 2.506 ( -0.852 -0.000 2.977) 3.097 2.549 ( -6.519 0.000 -5.435) 8.487 2.575 ( -4.893 0.000 -7.303) 8.790 2.748 ( -1.760 0.000 -0.375) 1.799 2.761 ( -1.044 0.000 -13.474) 13.515 2.866 ( -3.029 0.000 -1.301) 3.297 2.906 ( -1.526 0.000 -3.465) 3.786 3.335 ( -1.946 0.000 0.613) 2.041 3.348 ( 6.273 -0.000 2.535) 6.766 3.472 ( 5.186 -0.000 -0.675) 5.229 3.560 ( -3.449 0.000 -4.179) 5.419 3.773 ( 6.656 -0.000 2.618) 7.152 3.959 ( 0.018 0.000 -0.121) 0.122 4.249 ( 3.028 -0.000 10.888) 11.301 4.329 ( 5.295 -0.000 7.022) 8.794 4.493 ( 2.295 -0.000 6.910) 7.282 4.559 ( -0.525 -0.000 2.200) 2.261 4.819 ( -0.893 0.000 0.850) 1.232 4.868 ( -0.916 -0.000 5.202) 5.282 5.135 ( -0.222 -0.000 11.775) 11.777 5.168 ( 0.101 0.000 -3.026) 3.028 5.349 ( -0.418 0.000 -0.895) 0.987 5.523 ( 5.496 -0.000 0.242) 5.501 5.646 ( -0.829 0.000 -0.897) 1.221 5.831 ( -5.028 0.000 -5.468) 7.428 5.921 ( -3.085 0.000 -9.764) 10.240 6.059 ( -1.255 0.000 -8.175) 8.271======================= Grid point 47 (40/64) =======================q-point: ( 0.29 -0.14 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( -15.432 0.000 8.714) 17.723 1.342 ( -11.714 0.000 6.667) 13.479 1.675 ( 9.412 -0.000 0.412) 9.421 1.681 ( -2.112 0.000 2.408) 3.204 2.032 ( 5.986 -0.000 4.296) 7.368 2.051 ( -1.452 0.000 -4.674) 4.894 2.075 ( 2.220 -0.000 2.744) 3.529 2.360 ( -7.439 0.000 3.433) 8.194 2.456 ( 5.993 -0.000 -2.760) 6.598 2.501 ( -1.436 0.000 -3.186) 3.495 2.590 ( 1.634 0.000 -6.046) 6.263 2.602 ( -3.806 0.000 -3.555) 5.208 2.703 ( -2.437 0.000 0.094) 2.439 2.820 ( 2.100 -0.000 0.136) 2.104 2.845 ( -5.347 0.000 -2.217) 5.789 3.091 ( 2.543 0.000 -9.370) 9.709 3.262 ( -4.599 0.000 -0.121) 4.600 3.465 ( 7.677 -0.000 0.616) 7.701 3.572 ( 3.034 -0.000 0.368) 3.056 3.638 ( -2.727 0.000 -8.020) 8.471 3.881 ( 5.796 -0.000 -0.531) 5.820 3.937 ( -3.368 0.000 -1.284) 3.604 4.048 ( 0.375 -0.000 11.645) 11.651 4.191 ( -0.989 -0.000 9.739) 9.789 4.341 ( -0.464 -0.000 6.548) 6.565 4.488 ( -2.296 0.000 0.580) 2.368 4.786 ( -0.614 -0.000 2.056) 2.146 4.814 ( 0.248 -0.000 0.434) 0.500 4.909 ( 1.108 -0.000 7.823) 7.901 5.168 ( -3.973 0.000 -0.804) 4.054 5.356 ( 3.334 -0.000 0.305) 3.348 5.604 ( 1.788 -0.000 0.262) 1.807 5.641 ( 1.925 -0.000 0.260) 1.943 5.886 ( -1.556 0.000 -4.833) 5.077 6.086 ( -0.449 0.000 -6.404) 6.420 6.222 ( 0.524 0.000 -5.966) 5.989======================= Grid point 48 (41/64) =======================q-point: ( 0.14 -0.14 -0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.817 ( -19.065 0.000 0.000) 19.065 0.937 ( -18.541 0.000 0.000) 18.541 1.332 ( -24.278 0.000 0.000) 24.278 1.905 ( 10.824 -0.000 -0.000) 10.824 2.079 ( 2.127 -0.000 -0.000) 2.127 2.087 ( 1.984 -0.000 -0.000) 1.984 2.109 ( 1.828 -0.000 -0.000) 1.828 2.195 ( -0.868 0.000 0.000) 0.868 2.487 ( -2.856 0.000 0.000) 2.856 2.517 ( -3.378 0.000 0.000) 3.378 2.545 ( -5.599 0.000 0.000) 5.599 2.679 ( 7.578 -0.000 -0.000) 7.578 2.744 ( -5.904 0.000 0.000) 5.904 2.844 ( 9.053 -0.000 -0.000) 9.053 2.953 ( 7.273 -0.000 -0.000) 7.273 3.109 ( -7.345 0.000 0.000) 7.345 3.248 ( 0.385 -0.000 -0.000) 0.385 3.606 ( 5.465 -0.000 -0.000) 5.465 3.616 ( 2.429 -0.000 -0.000) 2.429 3.721 ( -3.364 0.000 0.000) 3.364 3.802 ( -5.419 0.000 0.000) 5.419 3.881 ( -3.047 0.000 0.000) 3.047 3.984 ( -3.944 0.000 0.000) 3.944 4.012 ( 1.408 -0.000 -0.000) 1.408 4.260 ( -0.386 0.000 0.000) 0.386 4.430 ( -2.279 0.000 0.000) 2.279 4.673 ( -2.093 0.000 0.000) 2.093 4.824 ( 0.774 -0.000 -0.000) 0.774 4.921 ( 3.647 -0.000 -0.000) 3.647 5.086 ( -3.259 0.000 0.000) 3.259 5.476 ( 5.715 -0.000 -0.000) 5.715 5.586 ( -2.889 0.000 0.000) 2.889 5.698 ( 3.334 -0.000 -0.000) 3.334 5.930 ( 0.633 -0.000 -0.000) 0.633 6.147 ( -0.134 0.000 0.000) 0.134 6.287 ( -0.331 0.000 0.000) 0.331======================= Grid point 50 (42/64) =======================q-point: ( 0.17 -0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.360 ( -0.000 15.595 -0.000) 15.595 0.398 ( -0.000 17.162 -0.000) 17.162 0.734 ( -0.000 32.537 -0.000) 32.537 1.881 ( 0.000 -9.087 0.000) 9.087 2.133 ( 0.000 -6.896 0.000) 6.896 2.157 ( -0.000 0.907 -0.000) 0.907 2.306 ( -0.000 8.026 -0.000) 8.026 2.312 ( 0.000 -6.828 0.000) 6.828 2.321 ( -0.000 10.209 -0.000) 10.209 2.407 ( -0.000 0.291 -0.000) 0.291 2.582 ( -0.000 1.993 -0.000) 1.993 2.645 ( -0.000 3.628 -0.000) 3.628 2.688 ( -0.000 0.133 -0.000) 0.133 3.044 ( -0.000 0.798 -0.000) 0.798 3.155 ( 0.000 -0.379 0.000) 0.379 3.176 ( -0.000 3.247 -0.000) 3.247 3.246 ( -0.000 3.029 -0.000) 3.029 3.433 ( 0.000 -10.144 0.000) 10.144 3.606 ( -0.000 0.134 -0.000) 0.134 3.694 ( 0.000 -8.124 0.000) 8.124 3.754 ( 0.000 -1.836 0.000) 1.836 3.849 ( 0.000 -0.102 0.000) 0.102 3.882 ( 0.000 -6.796 0.000) 6.796 4.219 ( 0.000 -1.545 0.000) 1.545 4.260 ( 0.000 -0.855 0.000) 0.855 4.398 ( -0.000 0.671 -0.000) 0.671 4.640 ( -0.000 0.320 -0.000) 0.320 4.895 ( -0.000 3.264 -0.000) 3.264 4.913 ( -0.000 1.377 -0.000) 1.377 5.000 ( 0.000 -0.483 0.000) 0.483 5.105 ( 0.000 -0.670 0.000) 0.670 5.579 ( 0.000 -0.477 0.000) 0.477 5.787 ( 0.000 -0.085 0.000) 0.085 6.166 ( -0.000 1.675 -0.000) 1.675 6.186 ( -0.000 1.931 -0.000) 1.931 6.212 ( -0.000 1.296 -0.000) 1.296======================= Grid point 53 (43/64) =======================q-point: (-0.26 -0.17 0.60)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 147Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.663 ( 6.054 -1.010 -7.927) 10.025 1.702 ( 4.924 0.718 -8.569) 9.909 1.789 ( 5.984 1.197 6.003) 8.561 1.848 ( 2.001 1.992 -0.957) 2.981 1.989 ( -4.373 -3.475 -2.486) 6.114 2.084 ( -1.991 -1.117 -7.421) 7.764 2.203 ( -2.846 1.624 8.534) 9.142 2.211 ( 0.871 2.696 3.912) 4.831 2.311 ( -6.844 0.787 -4.245) 8.092 2.362 ( -0.375 -0.602 2.797) 2.886 2.421 ( -1.187 -0.609 4.284) 4.487 2.465 ( -0.874 -0.231 8.478) 8.527 2.627 ( -3.666 -1.217 -3.873) 5.470 2.718 ( -1.580 -0.053 5.008) 5.252 2.770 ( 0.164 -0.752 -3.751) 3.829 2.824 ( 0.343 0.416 1.795) 1.874 3.245 ( 0.980 -2.430 -0.447) 2.658 3.306 ( -0.462 -4.471 2.517) 5.152 3.572 ( 6.095 9.124 -2.766) 11.315 3.746 ( -4.080 8.915 1.969) 10.000 3.813 ( 4.756 -4.722 2.285) 7.081 3.877 ( -4.360 -5.305 -1.853) 7.113 4.480 ( 2.861 -1.322 -4.003) 5.095 4.485 ( 1.846 -0.374 -2.176) 2.878 4.523 ( 2.638 1.591 0.173) 3.086 4.547 ( 1.753 -2.264 -1.739) 3.350 4.912 ( -0.675 0.488 -7.315) 7.363 5.038 ( 1.265 -0.052 -10.385) 10.462 5.050 ( 1.062 0.770 4.917) 5.089 5.268 ( 1.670 -0.013 7.906) 8.080 5.374 ( 1.075 0.125 -9.666) 9.726 5.545 ( 4.106 -0.046 6.397) 7.601 5.616 ( -2.081 -1.925 -1.882) 3.403 5.685 ( -2.145 0.887 8.650) 8.957 5.774 ( -4.823 1.166 -3.401) 6.015 5.898 ( -4.325 -0.278 6.681) 7.964======================= Grid point 57 (44/64) =======================q-point: ( 0.48 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.071 ( -0.000 13.587 8.953) 16.271 1.199 ( -0.000 6.823 15.623) 17.048 1.539 ( 0.000 -2.684 12.597) 12.879 1.681 ( 0.000 -3.827 -3.457) 5.157 2.084 ( 0.000 -4.878 -5.972) 7.711 2.126 ( 0.000 -2.868 -2.481) 3.792 2.203 ( 0.000 -1.492 2.145) 2.613 2.253 ( -0.000 4.844 -5.561) 7.375 2.347 ( -0.000 4.892 6.118) 7.833 2.612 ( -0.000 1.818 -2.371) 2.988 2.650 ( -0.000 10.381 -1.436) 10.479 2.785 ( -0.000 4.129 -1.707) 4.468 2.859 ( 0.000 -0.546 3.923) 3.961 2.966 ( -0.000 0.954 -1.273) 1.591 3.005 ( 0.000 -2.425 -4.494) 5.106 3.018 ( 0.000 -9.698 -1.404) 9.799 3.122 ( -0.000 1.180 -3.323) 3.527 3.204 ( -0.000 3.889 -3.754) 5.405 3.501 ( 0.000 -6.463 0.803) 6.513 3.514 ( -0.000 0.740 0.708) 1.024 3.727 ( 0.000 -8.986 1.980) 9.202 3.803 ( 0.000 -3.890 3.987) 5.570 4.077 ( -0.000 2.114 4.597) 5.060 4.265 ( 0.000 -0.192 1.297) 1.311 4.294 ( -0.000 2.756 6.780) 7.319 4.468 ( -0.000 1.077 1.541) 1.880 4.855 ( 0.000 -0.325 1.586) 1.619 4.864 ( -0.000 0.274 -0.703) 0.755 4.975 ( -0.000 0.362 -1.880) 1.915 5.100 ( 0.000 -0.855 4.041) 4.130 5.408 ( 0.000 -6.030 11.692) 13.155 5.408 ( -0.000 0.032 -8.020) 8.020 5.678 ( -0.000 0.981 -7.637) 7.700 6.049 ( -0.000 3.059 -6.123) 6.845 6.134 ( -0.000 2.637 -0.214) 2.646 6.199 ( 0.000 -0.651 -1.878) 1.988======================= Grid point 58 (45/64) =======================q-point: ( 0.33 -0.19 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.921 ( 9.260 7.510 9.791) 15.428 0.995 ( 7.801 13.211 7.802) 17.212 1.449 ( 6.701 8.007 4.620) 11.418 1.741 ( 2.292 -4.802 0.002) 5.321 1.964 ( -9.030 -4.652 2.463) 10.453 2.045 ( -0.901 -5.625 4.345) 7.164 2.277 ( 0.138 0.183 -1.294) 1.314 2.361 ( -0.411 4.054 -2.291) 4.674 2.400 ( 3.904 0.860 -4.328) 5.892 2.641 ( 0.118 8.379 -1.011) 8.441 2.668 ( -0.269 2.888 -0.798) 3.008 2.744 ( -2.218 8.166 0.552) 8.480 2.778 ( 2.284 2.793 2.495) 4.387 3.024 ( -1.028 -2.702 -4.380) 5.248 3.066 ( -0.405 0.663 -2.227) 2.358 3.092 ( -7.270 1.671 -3.415) 8.204 3.101 ( 1.820 -7.413 0.082) 7.633 3.249 ( -2.473 -1.275 -2.509) 3.747 3.491 ( 1.239 -7.353 -0.165) 7.458 3.576 ( 1.892 -2.176 -3.587) 4.602 3.722 ( 2.008 -5.558 2.354) 6.361 3.772 ( 4.631 -5.471 2.234) 7.508 3.984 ( 2.115 1.019 6.025) 6.467 4.159 ( -2.959 3.151 1.801) 4.683 4.253 ( 2.038 -0.508 3.356) 3.959 4.436 ( 0.801 0.691 1.428) 1.777 4.804 ( -0.837 -1.948 7.057) 7.368 4.867 ( -2.197 1.257 -0.389) 2.561 4.992 ( -1.158 0.736 3.056) 3.349 5.047 ( 2.665 0.641 0.140) 2.745 5.266 ( 8.018 -4.507 3.582) 9.871 5.517 ( -1.545 -0.157 -3.370) 3.711 5.753 ( -1.906 0.050 -1.188) 2.247 6.111 ( -4.364 2.691 -3.023) 5.952 6.158 ( -1.370 2.415 -4.214) 5.047 6.231 ( -0.440 -0.084 -2.307) 2.350======================= Grid point 59 (46/64) =======================q-point: ( 0.19 -0.19 0.48)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.120 ( 10.035 12.506 0.000) 16.035 1.127 ( 13.718 5.516 0.000) 14.786 1.569 ( 9.169 0.841 0.000) 9.207 1.733 ( -8.646 -3.142 -0.000) 9.199 1.799 ( 3.334 -4.508 0.000) 5.607 1.988 ( 0.010 -3.553 -0.000) 3.553 2.303 ( -5.255 2.481 -0.000) 5.812 2.313 ( 1.816 -1.882 0.000) 2.615 2.525 ( 3.062 -0.065 0.000) 3.063 2.627 ( -5.224 7.074 -0.000) 8.794 2.687 ( 0.687 6.007 0.000) 6.046 2.714 ( 0.767 -0.334 0.000) 0.836 2.784 ( -1.065 7.817 0.000) 7.890 2.898 ( -9.061 2.817 -0.000) 9.489 3.039 ( -4.012 2.110 -0.000) 4.533 3.108 ( 1.510 -6.600 -0.000) 6.771 3.207 ( 5.156 0.056 0.000) 5.156 3.254 ( 1.255 -0.142 0.000) 1.263 3.544 ( 2.744 -12.667 -0.000) 12.961 3.705 ( 2.689 -3.855 0.000) 4.700 3.711 ( 3.382 -0.336 0.000) 3.399 3.838 ( 3.228 -5.290 0.000) 6.198 3.977 ( 3.916 -0.150 0.000) 3.919 4.071 ( -4.380 4.833 -0.000) 6.523 4.228 ( 1.368 -0.822 0.000) 1.596 4.450 ( 1.949 0.459 0.000) 2.002 4.683 ( 2.003 0.285 0.000) 2.023 4.858 ( -1.389 2.148 -0.000) 2.558 4.908 ( -3.480 -0.376 -0.000) 3.501 5.106 ( 3.459 0.846 0.000) 3.561 5.438 ( 7.837 -4.193 0.000) 8.888 5.483 ( -4.820 -0.097 -0.000) 4.821 5.695 ( -3.308 -0.096 -0.000) 3.309 6.046 ( -4.392 2.817 -0.000) 5.218 6.185 ( -1.104 1.595 -0.000) 1.940 6.263 ( 0.313 -0.715 0.000) 0.780======================= Grid point 64 (47/64) =======================q-point: (-0.21 -0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.095 ( -0.000 0.000 -17.426) 17.426 1.348 ( -0.000 0.000 -14.445) 14.445 1.679 ( 0.000 -0.000 5.765) 5.765 1.902 ( 0.000 -0.000 9.645) 9.645 1.934 ( 0.000 -0.000 10.893) 10.893 2.036 ( -0.000 0.000 -26.619) 26.619 2.192 ( 0.000 -0.000 2.131) 2.131 2.305 ( 0.000 -0.000 5.013) 5.013 2.315 ( 0.000 -0.000 2.920) 2.920 2.465 ( -0.000 0.000 -6.030) 6.030 2.573 ( -0.000 0.000 -4.277) 4.277 2.781 ( 0.000 -0.000 7.357) 7.357 2.815 ( 0.000 -0.000 0.425) 0.425 2.873 ( -0.000 0.000 -2.387) 2.387 2.926 ( 0.000 -0.000 0.321) 0.321 3.075 ( -0.000 0.000 -0.289) 0.289 3.097 ( -0.000 0.000 -2.575) 2.575 3.197 ( 0.000 -0.000 4.971) 4.971 3.611 ( 0.000 -0.000 1.781) 1.781 3.674 ( 0.000 -0.000 3.378) 3.378 3.743 ( 0.000 -0.000 3.445) 3.445 3.857 ( 0.000 -0.000 2.274) 2.274 4.167 ( -0.000 0.000 -5.512) 5.512 4.248 ( 0.000 -0.000 2.781) 2.781 4.413 ( -0.000 0.000 -7.467) 7.467 4.473 ( -0.000 0.000 -0.368) 0.368 4.874 ( -0.000 0.000 -2.221) 2.221 4.928 ( 0.000 -0.000 2.492) 2.492 4.963 ( -0.000 0.000 -8.737) 8.737 5.179 ( 0.000 -0.000 11.531) 11.531 5.287 ( -0.000 0.000 -8.598) 8.598 5.390 ( 0.000 -0.000 10.623) 10.623 5.767 ( 0.000 -0.000 8.743) 8.743 5.859 ( -0.000 0.000 -5.871) 5.871 6.045 ( -0.000 0.000 -3.458) 3.458 6.208 ( 0.000 -0.000 0.835) 0.835======================= Grid point 65 (48/64) =======================q-point: (-0.36 -0.21 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( 2.144 -0.000 3.875) 4.429 1.476 ( 6.756 -0.000 -4.214) 7.962 1.654 ( 0.692 -0.000 8.867) 8.894 1.718 ( 2.744 -0.000 10.583) 10.933 1.800 ( 0.694 0.000 -12.165) 12.185 2.080 ( -3.001 0.000 4.475) 5.388 2.245 ( -0.071 -0.000 0.432) 0.438 2.272 ( 1.130 -0.000 3.349) 3.534 2.513 ( -1.717 0.000 -13.376) 13.486 2.547 ( -2.765 0.000 -1.800) 3.299 2.638 ( 0.152 0.000 -2.236) 2.241 2.703 ( 0.308 0.000 -1.867) 1.892 2.759 ( -5.148 0.000 -3.417) 6.179 2.855 ( -2.500 0.000 -0.764) 2.614 2.864 ( -4.086 0.000 -0.930) 4.191 3.019 ( -5.496 0.000 -1.693) 5.751 3.156 ( 4.435 -0.000 1.839) 4.801 3.167 ( 1.578 -0.000 0.148) 1.585 3.550 ( -3.026 0.000 4.054) 5.059 3.601 ( 1.590 -0.000 1.440) 2.145 3.663 ( 1.877 -0.000 5.102) 5.436 3.851 ( 3.641 -0.000 2.459) 4.394 4.219 ( 3.583 -0.000 4.140) 5.475 4.277 ( 1.818 -0.000 -1.578) 2.407 4.459 ( 1.454 -0.000 3.066) 3.394 4.502 ( 1.257 -0.000 -0.529) 1.364 4.897 ( 1.270 -0.000 1.860) 2.253 4.954 ( 0.496 -0.000 9.408) 9.421 4.981 ( 3.943 -0.000 -3.079) 5.003 5.205 ( 0.912 0.000 -11.567) 11.603 5.232 ( 3.069 -0.000 6.323) 7.028 5.491 ( 0.028 0.000 -9.516) 9.516 5.559 ( -1.339 -0.000 9.743) 9.835 5.939 ( -3.410 0.000 -5.420) 6.403 6.082 ( -3.490 0.000 -4.011) 5.317 6.130 ( -4.683 0.000 1.426) 4.895======================= Grid point 66 (49/64) =======================q-point: ( 0.50 -0.21 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.408 ( 9.368 -0.000 9.334) 13.224 1.448 ( 3.169 -0.000 0.987) 3.319 1.590 ( 4.697 -0.000 9.009) 10.160 1.796 ( 7.442 -0.000 0.479) 7.458 1.863 ( -4.388 0.000 6.721) 8.026 2.000 ( 0.296 0.000 -3.150) 3.164 2.225 ( -5.330 0.000 -1.909) 5.662 2.262 ( 1.313 -0.000 -1.181) 1.766 2.505 ( -4.318 0.000 -3.331) 5.454 2.525 ( -0.401 -0.000 3.155) 3.180 2.691 ( -5.348 0.000 -6.463) 8.388 2.728 ( -8.664 0.000 -7.047) 11.168 2.801 ( -2.704 0.000 -11.703) 12.012 2.808 ( -3.072 0.000 0.292) 3.086 2.915 ( 0.744 0.000 -3.377) 3.458 2.934 ( -4.540 0.000 -1.351) 4.737 3.208 ( 6.254 -0.000 3.484) 7.159 3.295 ( 6.581 -0.000 -1.275) 6.703 3.425 ( -1.454 0.000 2.623) 3.000 3.608 ( -0.646 0.000 -1.674) 1.794 3.644 ( 4.837 -0.000 2.790) 5.583 3.893 ( 5.020 -0.000 2.460) 5.591 4.206 ( 5.412 -0.000 6.308) 8.311 4.234 ( -1.044 -0.000 6.461) 6.545 4.418 ( 3.959 -0.000 6.201) 7.357 4.526 ( 2.629 -0.000 2.108) 3.370 4.831 ( -0.307 -0.000 1.507) 1.538 4.886 ( -0.378 -0.000 2.508) 2.536 5.125 ( 3.562 -0.000 -1.764) 3.975 5.140 ( 0.156 -0.000 10.102) 10.104 5.380 ( -1.891 0.000 -4.608) 4.981 5.408 ( 4.649 -0.000 2.763) 5.408 5.659 ( -0.543 0.000 -4.836) 4.867 5.952 ( -5.680 0.000 -4.574) 7.292 6.019 ( -5.393 0.000 -4.826) 7.236 6.106 ( -2.871 0.000 -5.672) 6.357======================= Grid point 68 (50/64) =======================q-point: ( 0.36 -0.21 -0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.454 ( 2.794 -0.000 7.827) 8.311 1.510 ( 4.882 -0.000 1.539) 5.119 1.578 ( -9.702 0.000 4.975) 10.903 1.589 ( 7.773 -0.000 0.013) 7.773 1.886 ( 6.504 -0.000 4.064) 7.670 2.026 ( 2.171 -0.000 2.580) 3.372 2.144 ( -6.242 0.000 -4.810) 7.880 2.336 ( 3.903 -0.000 -0.275) 3.912 2.509 ( -4.955 0.000 -3.752) 6.215 2.522 ( 0.083 0.000 -3.798) 3.799 2.630 ( -6.850 0.000 -2.656) 7.347 2.710 ( -5.327 0.000 -4.774) 7.153 2.764 ( -2.895 0.000 -0.957) 3.049 2.842 ( -3.041 0.000 3.866) 4.919 2.944 ( -3.782 0.000 -3.171) 4.935 3.049 ( 1.160 0.000 -9.168) 9.241 3.293 ( 8.131 -0.000 1.731) 8.313 3.331 ( -1.821 0.000 -0.268) 1.840 3.483 ( 5.867 -0.000 -0.420) 5.882 3.675 ( -0.695 0.000 -5.851) 5.892 3.733 ( 6.979 -0.000 0.567) 7.002 3.937 ( 4.196 -0.000 3.788) 5.653 4.057 ( -2.759 0.000 4.354) 5.155 4.156 ( 3.703 -0.000 8.576) 9.341 4.333 ( 1.303 -0.000 7.009) 7.129 4.513 ( 0.398 -0.000 1.823) 1.866 4.786 ( 0.148 -0.000 3.130) 3.133 4.826 ( -0.644 0.000 -0.637) 0.906 4.920 ( -2.024 -0.000 7.306) 7.581 5.195 ( 2.027 -0.000 0.012) 2.027 5.358 ( -3.814 0.000 -0.349) 3.830 5.525 ( 5.444 -0.000 -0.235) 5.449 5.643 ( -1.867 0.000 0.491) 1.931 5.942 ( -3.685 0.000 -4.244) 5.620 6.107 ( -1.491 0.000 -6.569) 6.736 6.209 ( 0.463 0.000 -5.449) 5.468======================= Grid point 69 (51/64) =======================q-point: ( 0.21 -0.21 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.202 ( -16.539 0.000 0.000) 16.539 1.260 ( -11.090 0.000 0.000) 11.090 1.666 ( -5.113 0.000 0.000) 5.113 1.681 ( 9.620 -0.000 -0.000) 9.620 1.964 ( 6.618 -0.000 -0.000) 6.618 2.033 ( 2.202 -0.000 -0.000) 2.202 2.142 ( -2.323 0.000 0.000) 2.323 2.290 ( -9.581 0.000 0.000) 9.581 2.460 ( 6.812 -0.000 -0.000) 6.812 2.573 ( -1.604 0.000 0.000) 1.604 2.637 ( -5.263 0.000 0.000) 5.263 2.664 ( -3.450 0.000 0.000) 3.450 2.710 ( 1.002 -0.000 -0.000) 1.002 2.808 ( 5.881 -0.000 -0.000) 5.881 2.870 ( -5.661 0.000 0.000) 5.661 3.174 ( 1.503 -0.000 -0.000) 1.503 3.292 ( -4.598 0.000 0.000) 4.598 3.457 ( 8.127 -0.000 -0.000) 8.127 3.566 ( 2.465 -0.000 -0.000) 2.465 3.772 ( -1.208 0.000 0.000) 1.208 3.875 ( -0.876 0.000 0.000) 0.876 3.919 ( 7.170 -0.000 -0.000) 7.170 3.957 ( -3.992 0.000 0.000) 3.992 4.041 ( -1.222 0.000 0.000) 1.222 4.260 ( 0.381 -0.000 -0.000) 0.381 4.481 ( -1.945 0.000 0.000) 1.945 4.733 ( -3.337 0.000 0.000) 3.337 4.823 ( -0.862 0.000 0.000) 0.862 4.836 ( 4.040 -0.000 -0.000) 4.040 5.175 ( -4.496 0.000 0.000) 4.496 5.352 ( 4.756 -0.000 -0.000) 4.756 5.601 ( 1.494 -0.000 -0.000) 1.494 5.639 ( 1.778 -0.000 -0.000) 1.778 5.940 ( -1.441 0.000 0.000) 1.441 6.156 ( -0.757 0.000 0.000) 0.757 6.289 ( 0.374 -0.000 -0.000) 0.374======================= Grid point 79 (52/64) =======================q-point: ( 0.40 -0.26 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( -0.000 10.857 13.133) 17.040 0.877 ( -0.000 9.410 13.169) 16.185 1.373 ( -0.000 15.258 2.076) 15.398 1.715 ( 0.000 -5.335 -0.241) 5.340 2.034 ( 0.000 -7.096 3.872) 8.083 2.156 ( 0.000 -2.537 1.835) 3.131 2.239 ( 0.000 0.016 3.556) 3.556 2.314 ( -0.000 -0.548 -7.654) 7.674 2.380 ( -0.000 5.299 -5.391) 7.560 2.636 ( -0.000 13.378 2.000) 13.527 2.675 ( -0.000 1.955 -3.223) 3.769 2.720 ( -0.000 1.574 7.998) 8.151 2.780 ( -0.000 6.342 0.864) 6.400 3.017 ( -0.000 -0.272 -2.821) 2.834 3.064 ( 0.000 -14.329 -2.999) 14.640 3.098 ( 0.000 -1.186 -3.724) 3.909 3.206 ( -0.000 1.009 -3.272) 3.424 3.276 ( -0.000 3.398 -2.964) 4.508 3.480 ( 0.000 -9.637 1.147) 9.705 3.564 ( -0.000 0.598 -4.971) 5.007 3.701 ( 0.000 -9.208 0.499) 9.222 3.703 ( 0.000 -3.084 4.191) 5.203 3.966 ( -0.000 1.475 6.150) 6.325 4.207 ( -0.000 3.285 0.372) 3.306 4.217 ( 0.000 -0.924 2.548) 2.710 4.430 ( -0.000 0.671 1.614) 1.748 4.817 ( 0.000 -2.595 5.107) 5.728 4.903 ( -0.000 0.582 -2.532) 2.598 4.994 ( -0.000 1.611 0.835) 1.814 5.031 ( 0.000 -0.128 2.740) 2.743 5.151 ( 0.000 -4.438 9.530) 10.513 5.530 ( -0.000 -0.326 -3.554) 3.569 5.775 ( -0.000 0.233 -1.651) 1.668 6.161 ( -0.000 2.015 -4.071) 4.543 6.180 ( -0.000 2.583 -3.619) 4.446 6.230 ( -0.000 0.664 -1.032) 1.227======================= Grid point 80 (53/64) =======================q-point: ( 0.26 -0.26 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.821 ( 13.410 8.410 0.000) 15.829 0.881 ( 12.052 11.422 0.000) 16.605 1.412 ( 4.317 16.904 0.000) 17.446 1.738 ( 2.148 -5.353 0.000) 5.768 1.937 ( -10.601 -4.701 -0.000) 11.596 1.982 ( 0.439 -5.845 -0.000) 5.862 2.282 ( 1.909 -0.896 0.000) 2.109 2.398 ( -3.100 3.883 -0.000) 4.969 2.456 ( 2.610 0.009 0.000) 2.610 2.621 ( 2.764 10.811 0.000) 11.159 2.712 ( -0.342 1.837 0.000) 1.869 2.733 ( -1.415 1.925 -0.000) 2.389 2.737 ( 5.210 10.091 0.000) 11.357 3.070 ( 1.011 -9.153 -0.000) 9.208 3.084 ( -1.622 -1.571 -0.000) 2.258 3.114 ( -2.772 0.531 -0.000) 2.823 3.128 ( -7.561 1.276 -0.000) 7.668 3.295 ( -1.146 -2.294 -0.000) 2.564 3.489 ( 2.176 -12.090 -0.000) 12.284 3.641 ( 2.768 -0.120 0.000) 2.771 3.684 ( -1.223 -1.359 -0.000) 1.828 3.762 ( 3.817 -7.024 0.000) 7.995 3.889 ( 3.651 -0.136 0.000) 3.654 4.172 ( -5.118 3.444 -0.000) 6.169 4.199 ( 1.195 -1.158 0.000) 1.664 4.420 ( 0.848 0.463 0.000) 0.966 4.655 ( 0.746 0.315 0.000) 0.810 4.887 ( -1.637 1.862 -0.000) 2.480 4.967 ( -1.974 -0.463 -0.000) 2.028 5.045 ( 2.451 0.999 0.000) 2.646 5.235 ( 10.845 -3.560 0.000) 11.414 5.552 ( -1.666 -0.367 -0.000) 1.706 5.759 ( -2.339 -0.093 -0.000) 2.341 6.147 ( -4.679 2.829 -0.000) 5.467 6.207 ( -0.876 2.126 -0.000) 2.300 6.261 ( 0.193 -0.219 0.000) 0.292======================= Grid point 86 (54/64) =======================q-point: (-0.29 -0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( -0.000 0.000 -8.428) 8.428 1.417 ( 0.000 -0.000 3.727) 3.727 1.657 ( 0.000 -0.000 13.516) 13.516 1.686 ( 0.000 -0.000 10.781) 10.781 1.793 ( -0.000 0.000 -13.261) 13.261 2.127 ( 0.000 -0.000 3.533) 3.533 2.246 ( 0.000 -0.000 0.000) 0.000 2.246 ( 0.000 -0.000 3.390) 3.390 2.538 ( -0.000 0.000 -19.909) 19.909 2.572 ( -0.000 0.000 -3.547) 3.547 2.626 ( 0.000 -0.000 7.487) 7.487 2.685 ( -0.000 0.000 -6.788) 6.788 2.793 ( 0.000 -0.000 0.660) 0.660 2.900 ( -0.000 0.000 -0.467) 0.467 2.938 ( -0.000 0.000 -0.868) 0.868 3.073 ( 0.000 -0.000 0.499) 0.499 3.095 ( 0.000 -0.000 4.607) 4.607 3.173 ( -0.000 0.000 -4.041) 4.041 3.574 ( 0.000 -0.000 1.604) 1.604 3.593 ( 0.000 -0.000 4.215) 4.215 3.634 ( 0.000 -0.000 6.314) 6.314 3.809 ( 0.000 -0.000 2.321) 2.321 4.181 ( 0.000 -0.000 3.390) 3.390 4.256 ( -0.000 0.000 -2.520) 2.520 4.445 ( 0.000 -0.000 3.594) 3.594 4.495 ( -0.000 0.000 -1.002) 1.002 4.879 ( 0.000 -0.000 1.792) 1.792 4.929 ( -0.000 0.000 -2.685) 2.685 4.951 ( 0.000 -0.000 8.510) 8.510 5.194 ( -0.000 0.000 -11.631) 11.631 5.198 ( 0.000 -0.000 7.028) 7.028 5.492 ( -0.000 0.000 -10.242) 10.242 5.574 ( 0.000 -0.000 9.770) 9.770 5.977 ( -0.000 0.000 -5.310) 5.310 6.120 ( -0.000 0.000 -3.500) 3.500 6.181 ( 0.000 -0.000 1.478) 1.478======================= Grid point 87 (55/64) =======================q-point: ( 0.57 -0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( 2.597 -0.000 14.177) 14.413 1.407 ( 1.016 0.000 -1.928) 2.179 1.452 ( 7.486 -0.000 13.076) 15.067 1.677 ( 3.670 -0.000 -1.855) 4.113 1.979 ( -6.539 0.000 3.266) 7.309 2.010 ( -0.976 0.000 -3.505) 3.638 2.229 ( 2.043 -0.000 -1.114) 2.327 2.296 ( -1.732 0.000 -4.721) 5.029 2.503 ( 2.614 -0.000 5.573) 6.155 2.585 ( -2.968 0.000 -2.204) 3.697 2.779 ( -2.676 0.000 -4.975) 5.649 2.820 ( 0.097 0.000 -1.632) 1.635 2.867 ( -2.685 0.000 -7.074) 7.567 2.872 ( -2.734 0.000 -0.956) 2.896 2.900 ( -0.554 0.000 -5.909) 5.935 3.044 ( -2.299 0.000 -0.446) 2.342 3.133 ( 7.633 -0.000 1.301) 7.743 3.161 ( -4.537 0.000 0.093) 4.538 3.464 ( -1.891 -0.000 3.815) 4.258 3.569 ( 2.697 -0.000 2.544) 3.708 3.587 ( 2.154 -0.000 -0.378) 2.187 3.794 ( 3.767 -0.000 3.061) 4.854 4.122 ( 2.294 -0.000 5.106) 5.598 4.258 ( -0.755 -0.000 3.349) 3.433 4.348 ( 2.299 -0.000 5.894) 6.327 4.485 ( 0.834 -0.000 1.745) 1.934 4.838 ( -0.501 -0.000 1.833) 1.900 4.881 ( 0.748 -0.000 0.100) 0.755 5.035 ( 4.223 -0.000 -1.850) 4.610 5.116 ( 1.853 -0.000 5.392) 5.701 5.348 ( 1.073 -0.000 9.363) 9.424 5.406 ( -0.444 0.000 -7.180) 7.194 5.676 ( -0.987 0.000 -6.796) 6.867 6.051 ( -3.382 0.000 -5.031) 6.062 6.122 ( -3.744 0.000 -1.304) 3.964 6.164 ( -2.203 0.000 -3.597) 4.217======================= Grid point 89 (56/64) =======================q-point: ( 0.43 -0.29 0.57)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( 12.781 -0.000 5.143) 13.777 1.413 ( 9.826 -0.000 6.807) 11.954 1.467 ( -0.837 0.000 -1.997) 2.165 1.743 ( -6.569 0.000 3.877) 7.628 1.766 ( 4.770 -0.000 1.597) 5.030 1.989 ( 1.220 -0.000 2.960) 3.202 2.290 ( -6.658 0.000 -3.311) 7.436 2.293 ( 0.505 -0.000 -0.521) 0.725 2.498 ( 2.189 -0.000 -1.088) 2.444 2.591 ( -3.375 0.000 -4.914) 5.961 2.780 ( -4.135 0.000 0.958) 4.244 2.796 ( -1.932 0.000 -2.898) 3.483 2.850 ( -4.113 0.000 -1.267) 4.304 2.925 ( -6.827 0.000 1.254) 6.941 2.998 ( -1.158 0.000 -4.504) 4.651 3.052 ( -1.574 0.000 -10.740) 10.855 3.143 ( 5.285 -0.000 1.506) 5.496 3.283 ( 10.516 -0.000 2.256) 10.755 3.363 ( 0.210 -0.000 3.199) 3.206 3.632 ( 2.624 -0.000 -1.399) 2.974 3.665 ( 1.627 -0.000 -3.062) 3.467 3.826 ( 5.399 -0.000 3.715) 6.554 4.063 ( 4.346 -0.000 6.672) 7.962 4.126 ( -3.280 0.000 2.354) 4.037 4.292 ( 2.282 -0.000 5.361) 5.827 4.479 ( 2.179 -0.000 2.016) 2.969 4.782 ( 0.212 -0.000 6.793) 6.797 4.845 ( -1.282 0.000 -1.448) 1.934 4.969 ( -2.084 -0.000 4.793) 5.226 5.131 ( 3.466 -0.000 0.692) 3.534 5.384 ( 7.538 -0.000 0.038) 7.538 5.454 ( -4.181 0.000 -2.457) 4.850 5.699 ( -2.906 0.000 0.041) 2.906 6.038 ( -5.043 0.000 -3.423) 6.095 6.148 ( -2.236 0.000 -5.468) 5.908 6.210 ( -0.544 0.000 -3.708) 3.748======================= Grid point 91 (57/64) =======================q-point: ( 0.29 -0.29 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.364 ( 2.141 -0.000 -0.000) 2.141 1.466 ( -3.766 0.000 0.000) 3.766 1.558 ( -3.079 0.000 0.000) 3.079 1.593 ( 9.279 -0.000 -0.000) 9.279 1.837 ( 4.919 -0.000 -0.000) 4.919 1.986 ( 2.168 -0.000 -0.000) 2.168 2.210 ( -4.473 0.000 0.000) 4.473 2.334 ( 4.086 -0.000 -0.000) 4.086 2.549 ( -11.878 0.000 0.000) 11.878 2.577 ( 1.278 -0.000 -0.000) 1.278 2.703 ( -4.094 0.000 0.000) 4.094 2.721 ( 2.125 -0.000 -0.000) 2.125 2.761 ( -5.185 0.000 0.000) 5.185 2.792 ( -4.671 0.000 0.000) 4.671 2.979 ( -4.580 0.000 0.000) 4.580 3.150 ( -0.083 0.000 0.000) 0.083 3.279 ( 8.088 -0.000 -0.000) 8.088 3.342 ( 0.358 -0.000 -0.000) 0.358 3.488 ( 6.303 -0.000 -0.000) 6.303 3.743 ( 7.509 -0.000 -0.000) 7.509 3.765 ( 1.795 -0.000 -0.000) 1.795 3.850 ( 2.771 -0.000 -0.000) 2.771 4.036 ( 1.594 -0.000 -0.000) 1.594 4.039 ( -3.755 0.000 0.000) 3.755 4.246 ( 0.950 -0.000 -0.000) 0.950 4.492 ( 1.009 -0.000 -0.000) 1.009 4.744 ( 3.172 -0.000 -0.000) 3.172 4.824 ( -3.713 0.000 0.000) 3.713 4.855 ( -1.795 0.000 0.000) 1.795 5.191 ( 3.084 -0.000 -0.000) 3.084 5.363 ( -5.380 0.000 0.000) 5.380 5.528 ( 5.227 -0.000 -0.000) 5.227 5.637 ( -1.590 0.000 0.000) 1.590 5.990 ( -3.288 0.000 0.000) 3.288 6.178 ( -1.316 0.000 0.000) 1.316 6.270 ( 1.194 -0.000 -0.000) 1.194======================= Grid point 102 (58/64) =======================q-point: ( 0.33 -0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.654 ( -0.000 10.576 -0.000) 10.576 0.719 ( -0.000 11.353 -0.000) 11.353 1.374 ( -0.000 24.155 -0.000) 24.155 1.714 ( 0.000 -5.725 0.000) 5.725 1.976 ( 0.000 -6.502 0.000) 6.502 2.135 ( 0.000 -2.723 0.000) 2.723 2.200 ( 0.000 -2.026 0.000) 2.026 2.411 ( -0.000 0.095 -0.000) 0.095 2.447 ( -0.000 4.620 -0.000) 4.620 2.605 ( -0.000 0.548 -0.000) 0.548 2.605 ( -0.000 14.513 -0.000) 14.513 2.717 ( -0.000 2.540 -0.000) 2.540 2.769 ( -0.000 6.919 -0.000) 6.919 3.051 ( 0.000 -0.346 0.000) 0.346 3.112 ( 0.000 -17.506 0.000) 17.506 3.146 ( 0.000 -0.424 0.000) 0.424 3.239 ( -0.000 1.488 -0.000) 1.488 3.315 ( -0.000 2.708 -0.000) 2.708 3.463 ( 0.000 -11.652 0.000) 11.652 3.609 ( -0.000 0.139 -0.000) 0.139 3.698 ( 0.000 -8.873 0.000) 8.873 3.725 ( 0.000 -0.848 0.000) 0.848 3.847 ( 0.000 -0.105 0.000) 0.105 4.185 ( 0.000 -1.294 0.000) 1.294 4.251 ( -0.000 0.016 -0.000) 0.016 4.411 ( -0.000 0.447 -0.000) 0.447 4.648 ( -0.000 0.319 -0.000) 0.319 4.946 ( -0.000 1.342 -0.000) 1.342 4.973 ( -0.000 3.484 -0.000) 3.484 4.988 ( 0.000 -0.496 0.000) 0.496 5.082 ( 0.000 -1.503 0.000) 1.503 5.566 ( 0.000 -0.556 0.000) 0.556 5.785 ( 0.000 -0.085 0.000) 0.085 6.207 ( -0.000 1.686 -0.000) 1.686 6.231 ( -0.000 1.806 -0.000) 1.806 6.242 ( -0.000 1.197 -0.000) 1.197======================= Grid point 109 (59/64) =======================q-point: ( 0.64 -0.36 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.283 ( 0.000 -0.000 14.100) 14.100 1.331 ( 0.000 -0.000 16.903) 16.903 1.397 ( -0.000 0.000 -2.981) 2.981 1.637 ( -0.000 0.000 -2.081) 2.081 2.017 ( -0.000 0.000 -0.635) 0.635 2.105 ( -0.000 0.000 -7.872) 7.872 2.174 ( 0.000 -0.000 3.250) 3.250 2.313 ( -0.000 0.000 -5.693) 5.693 2.457 ( 0.000 -0.000 8.364) 8.364 2.619 ( -0.000 0.000 -1.793) 1.793 2.800 ( -0.000 0.000 -7.233) 7.233 2.809 ( -0.000 0.000 -1.738) 1.738 2.895 ( 0.000 -0.000 0.912) 0.912 2.918 ( -0.000 0.000 -10.739) 10.739 2.919 ( 0.000 -0.000 3.878) 3.878 3.021 ( 0.000 -0.000 0.485) 0.485 3.060 ( 0.000 -0.000 0.660) 0.660 3.254 ( -0.000 0.000 -3.425) 3.425 3.499 ( 0.000 -0.000 4.536) 4.536 3.525 ( 0.000 -0.000 2.318) 2.318 3.551 ( 0.000 -0.000 0.366) 0.366 3.750 ( 0.000 -0.000 3.502) 3.502 4.101 ( 0.000 -0.000 4.389) 4.389 4.264 ( 0.000 -0.000 1.706) 1.706 4.325 ( 0.000 -0.000 6.349) 6.349 4.482 ( 0.000 -0.000 1.791) 1.791 4.848 ( 0.000 -0.000 2.000) 2.000 4.867 ( -0.000 0.000 -0.851) 0.851 4.982 ( -0.000 0.000 -2.267) 2.267 5.090 ( 0.000 -0.000 3.498) 3.498 5.341 ( 0.000 -0.000 12.209) 12.209 5.408 ( -0.000 0.000 -7.924) 7.924 5.689 ( -0.000 0.000 -7.349) 7.349 6.088 ( -0.000 0.000 -5.186) 5.186 6.163 ( -0.000 0.000 -0.421) 0.421 6.189 ( -0.000 0.000 -2.873) 2.873======================= Grid point 111 (60/64) =======================q-point: ( 0.50 -0.36 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.013 ( 7.732 -0.000 9.076) 11.924 1.175 ( 11.641 -0.000 11.977) 16.702 1.509 ( -2.075 -0.000 -6.609) 6.927 1.685 ( 2.803 -0.000 0.481) 2.844 1.905 ( -8.291 -0.000 2.631) 8.698 1.981 ( -1.442 -0.000 4.475) 4.701 2.300 ( -0.956 -0.000 -1.773) 2.014 2.402 ( -3.594 -0.000 -4.257) 5.571 2.418 ( 5.809 -0.000 0.367) 5.821 2.654 ( -2.412 -0.000 -4.342) 4.967 2.786 ( 1.977 -0.000 2.614) 3.278 2.822 ( -1.077 -0.000 1.021) 1.484 2.882 ( 0.224 -0.000 0.622) 0.661 2.975 ( 5.796 -0.000 -2.361) 6.259 3.046 ( -0.067 -0.000 -0.272) 0.280 3.051 ( 2.850 -0.000 -3.518) 4.528 3.124 ( -0.633 -0.000 -4.754) 4.796 3.171 ( -9.715 0.000 -0.875) 9.754 3.382 ( -1.418 -0.000 4.157) 4.392 3.593 ( 1.402 -0.000 -4.281) 4.504 3.614 ( 2.933 0.000 -1.743) 3.412 3.718 ( 4.553 -0.000 3.700) 5.867 3.996 ( 1.718 -0.000 6.778) 6.993 4.187 ( -2.161 -0.000 1.685) 2.740 4.250 ( 1.381 -0.000 3.563) 3.821 4.445 ( 0.847 -0.000 1.703) 1.902 4.781 ( -0.142 -0.000 6.920) 6.922 4.879 ( -1.917 -0.000 -1.146) 2.234 5.003 ( -1.286 -0.000 3.693) 3.911 5.059 ( 2.966 -0.000 -0.474) 3.004 5.216 ( 7.825 -0.000 2.766) 8.299 5.514 ( -1.431 -0.000 -3.210) 3.515 5.754 ( -2.066 -0.000 -0.999) 2.295 6.139 ( -3.964 -0.000 -3.231) 5.113 6.192 ( -1.662 -0.000 -4.045) 4.373 6.227 ( -0.878 -0.000 -2.193) 2.363======================= Grid point 113 (61/64) =======================q-point: ( 0.36 -0.36 0.64)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.196 ( 12.049 -0.000 -0.000) 12.049 1.335 ( 14.330 -0.000 -0.000) 14.330 1.494 ( -3.772 0.000 0.000) 3.772 1.706 ( -6.730 0.000 0.000) 6.730 1.747 ( 3.823 -0.000 -0.000) 3.823 1.942 ( 1.894 -0.000 -0.000) 1.894 2.293 ( 0.181 -0.000 -0.000) 0.181 2.330 ( -6.277 0.000 0.000) 6.277 2.523 ( 3.497 -0.000 -0.000) 3.497 2.711 ( -0.731 0.000 0.000) 0.731 2.718 ( -4.209 0.000 0.000) 4.209 2.815 ( -4.697 0.000 0.000) 4.697 2.822 ( 0.068 -0.000 -0.000) 0.068 2.932 ( -9.427 0.000 0.000) 9.427 3.064 ( -3.368 0.000 0.000) 3.368 3.136 ( 4.884 -0.000 -0.000) 4.884 3.182 ( -2.277 0.000 0.000) 2.277 3.247 ( 13.569 -0.000 -0.000) 13.569 3.320 ( 1.951 -0.000 -0.000) 1.951 3.657 ( 1.235 -0.000 -0.000) 1.235 3.707 ( 3.360 -0.000 -0.000) 3.360 3.773 ( 4.279 -0.000 -0.000) 4.279 3.975 ( 3.963 -0.000 -0.000) 3.963 4.120 ( -3.930 0.000 0.000) 3.930 4.219 ( 1.564 -0.000 -0.000) 1.564 4.455 ( 1.920 -0.000 -0.000) 1.920 4.687 ( 1.978 -0.000 -0.000) 1.978 4.886 ( -1.028 0.000 0.000) 1.028 4.903 ( -3.421 0.000 0.000) 3.421 5.119 ( 3.205 -0.000 -0.000) 3.205 5.387 ( 7.958 -0.000 -0.000) 7.958 5.481 ( -4.771 0.000 0.000) 4.771 5.694 ( -3.299 0.000 0.000) 3.299 6.077 ( -4.767 0.000 0.000) 4.767 6.210 ( -1.588 0.000 0.000) 1.588 6.251 ( 0.426 -0.000 -0.000) 0.426======================= Grid point 133 (62/64) =======================q-point: ( 0.57 -0.43 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.971 ( 0.000 -0.000 15.511) 15.511 0.990 ( 0.000 -0.000 11.780) 11.780 1.532 ( -0.000 0.000 -8.491) 8.491 1.654 ( 0.000 -0.000 0.186) 0.186 1.956 ( 0.000 -0.000 3.788) 3.788 2.116 ( 0.000 -0.000 2.077) 2.077 2.284 ( 0.000 -0.000 2.131) 2.131 2.316 ( -0.000 0.000 -4.124) 4.124 2.439 ( -0.000 0.000 -5.152) 5.152 2.682 ( -0.000 0.000 -4.168) 4.168 2.759 ( 0.000 -0.000 9.875) 9.875 2.839 ( -0.000 0.000 -0.721) 0.721 2.871 ( 0.000 -0.000 1.107) 1.107 2.875 ( 0.000 -0.000 0.409) 0.409 3.034 ( -0.000 0.000 -6.578) 6.578 3.045 ( 0.000 -0.000 0.715) 0.715 3.141 ( -0.000 0.000 -5.375) 5.375 3.316 ( -0.000 0.000 -2.436) 2.436 3.402 ( 0.000 -0.000 4.594) 4.594 3.562 ( -0.000 0.000 -1.125) 1.125 3.575 ( -0.000 0.000 -6.576) 6.576 3.663 ( 0.000 -0.000 4.155) 4.155 3.982 ( 0.000 -0.000 7.010) 7.010 4.206 ( 0.000 -0.000 2.927) 2.927 4.240 ( 0.000 -0.000 1.012) 1.012 4.438 ( 0.000 -0.000 1.890) 1.890 4.784 ( 0.000 -0.000 6.429) 6.429 4.909 ( -0.000 0.000 -2.743) 2.743 5.023 ( -0.000 0.000 -1.552) 1.552 5.030 ( 0.000 -0.000 2.523) 2.523 5.101 ( 0.000 -0.000 7.842) 7.842 5.526 ( -0.000 0.000 -3.340) 3.340 5.777 ( -0.000 0.000 -1.311) 1.311 6.186 ( -0.000 0.000 -3.642) 3.642 6.209 ( -0.000 0.000 -3.244) 3.244 6.238 ( -0.000 0.000 -1.651) 1.651======================= Grid point 135 (63/64) =======================q-point: ( 0.43 -0.43 0.57)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.923 ( 11.834 -0.000 -0.000) 11.834 1.021 ( 13.704 -0.000 -0.000) 13.704 1.606 ( -4.782 0.000 0.000) 4.782 1.677 ( 2.525 -0.000 -0.000) 2.525 1.878 ( -10.744 0.000 0.000) 10.744 1.909 ( 1.179 -0.000 -0.000) 1.179 2.296 ( 0.636 -0.000 -0.000) 0.636 2.448 ( 3.062 -0.000 -0.000) 3.062 2.449 ( -4.385 0.000 0.000) 4.385 2.734 ( -1.063 0.000 0.000) 1.063 2.738 ( 7.821 -0.000 -0.000) 7.821 2.789 ( -3.270 0.000 0.000) 3.270 2.866 ( -0.407 0.000 0.000) 0.407 2.965 ( 10.018 -0.000 -0.000) 10.018 3.053 ( 1.367 -0.000 -0.000) 1.367 3.120 ( -1.850 0.000 0.000) 1.850 3.183 ( -11.083 0.000 0.000) 11.083 3.206 ( 0.460 -0.000 -0.000) 0.460 3.318 ( -0.946 0.000 0.000) 0.946 3.640 ( 2.551 -0.000 -0.000) 2.551 3.669 ( 5.488 -0.000 -0.000) 5.488 3.674 ( -2.580 0.000 0.000) 2.580 3.888 ( 3.627 -0.000 -0.000) 3.627 4.185 ( 1.336 -0.000 -0.000) 1.336 4.205 ( -3.759 0.000 0.000) 3.759 4.425 ( 0.865 -0.000 -0.000) 0.865 4.659 ( 0.741 -0.000 -0.000) 0.741 4.909 ( -1.634 0.000 0.000) 1.634 4.961 ( -1.937 0.000 0.000) 1.937 5.062 ( 1.962 -0.000 -0.000) 1.962 5.194 ( 9.752 -0.000 -0.000) 9.752 5.548 ( -1.517 0.000 0.000) 1.517 5.757 ( -2.346 0.000 0.000) 2.346 6.177 ( -4.078 0.000 0.000) 4.078 6.241 ( -1.185 0.000 0.000) 1.185 6.251 ( -0.303 0.000 0.000) 0.303======================= Grid point 158 (64/64) =======================q-point: (-0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.779 ( 0.000 0.000 -0.000) 0.000 0.851 ( -0.000 0.000 0.000) 0.000 1.649 ( -0.000 0.000 0.000) 0.000 1.657 ( -0.000 0.000 -0.000) 0.000 1.896 ( -0.000 0.000 0.000) 0.000 2.093 ( -0.000 0.000 0.000) 0.000 2.226 ( -0.000 0.000 -0.000) 0.000 2.412 ( -0.000 0.000 -0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.614 ( -0.000 0.000 -0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.841 ( -0.000 0.000 -0.000) 0.000 2.857 ( -0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 -0.000) 0.000 3.035 ( -0.000 0.000 0.000) 0.000 3.140 ( -0.000 0.000 -0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.333 ( -0.000 0.000 0.000) 0.000 3.347 ( -0.000 0.000 -0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.611 ( -0.000 0.000 0.000) 0.000 3.716 ( -0.000 0.000 -0.000) 0.000 3.846 ( -0.000 0.000 0.000) 0.000 4.170 ( -0.000 0.000 -0.000) 0.000 4.253 ( -0.000 0.000 -0.000) 0.000 4.416 ( -0.000 0.000 -0.000) 0.000 4.651 ( -0.000 0.000 0.000) 0.000 4.962 ( -0.000 0.000 -0.000) 0.000 4.982 ( -0.000 0.000 -0.000) 0.000 5.036 ( -0.000 0.000 -0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.559 ( -0.000 0.000 -0.000) 0.000 5.784 ( -0.000 0.000 -0.000) 0.000 6.227 ( -0.000 0.000 0.000) 0.000 6.253 ( -0.000 0.000 0.000) 0.000 6.256 ( -0.000 0.000 0.000) 0.000=================== 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 3/10584 10.0 746.055 558.468 599.264 -0.000 0.000 -0.000 3/10584 20.0 82.831 46.216 80.134 -0.000 0.000 -0.000 3/10584 30.0 29.495 15.112 30.097 -0.000 0.000 -0.000 3/10584 40.0 16.153 8.148 16.900 -0.000 0.000 -0.000 3/10584 50.0 10.815 5.492 11.497 -0.000 0.000 -0.000 3/10584 60.0 8.085 4.152 8.712 -0.000 0.000 -0.000 3/10584 70.0 6.461 3.353 7.048 -0.000 0.000 -0.000 3/10584 80.0 5.393 2.824 5.947 -0.000 0.000 -0.000 3/10584 90.0 4.637 2.445 5.163 -0.000 0.000 -0.000 3/10584 100.0 4.075 2.161 4.573 -0.000 0.000 -0.000 3/10584 110.0 3.639 1.938 4.112 -0.000 0.000 -0.000 3/10584 120.0 3.291 1.759 3.740 -0.000 0.000 -0.000 3/10584 130.0 3.006 1.612 3.432 -0.000 0.000 -0.000 3/10584 140.0 2.768 1.488 3.174 -0.000 0.000 -0.000 3/10584 150.0 2.566 1.382 2.952 -0.000 0.000 -0.000 3/10584 160.0 2.393 1.291 2.761 -0.000 0.000 -0.000 3/10584 170.0 2.242 1.211 2.593 -0.000 0.000 -0.000 3/10584 180.0 2.109 1.141 2.445 -0.000 0.000 -0.000 3/10584 190.0 1.992 1.079 2.314 -0.000 0.000 -0.000 3/10584 200.0 1.887 1.023 2.196 -0.000 0.000 -0.000 3/10584 210.0 1.793 0.973 2.089 -0.000 0.000 -0.000 3/10584 220.0 1.708 0.927 1.993 -0.000 0.000 -0.000 3/10584 230.0 1.631 0.886 1.905 -0.000 0.000 -0.000 3/10584 240.0 1.561 0.848 1.825 -0.000 0.000 -0.000 3/10584 250.0 1.497 0.814 1.751 -0.000 0.000 -0.000 3/10584 260.0 1.437 0.782 1.683 -0.000 0.000 -0.000 3/10584 270.0 1.383 0.752 1.620 -0.000 0.000 -0.000 3/10584 280.0 1.332 0.725 1.562 -0.000 0.000 -0.000 3/10584 290.0 1.285 0.700 1.508 -0.000 0.000 -0.000 3/10584 300.0 1.241 0.676 1.457 -0.000 0.000 -0.000 3/10584 310.0 1.200 0.654 1.410 -0.000 0.000 -0.000 3/10584 320.0 1.162 0.633 1.365 -0.000 0.000 -0.000 3/10584 330.0 1.126 0.614 1.324 -0.000 0.000 -0.000 3/10584 340.0 1.093 0.596 1.285 -0.000 0.000 -0.000 3/10584 350.0 1.061 0.579 1.248 -0.000 0.000 -0.000 3/10584 360.0 1.031 0.562 1.213 -0.000 0.000 -0.000 3/10584 370.0 1.003 0.547 1.180 -0.000 0.000 -0.000 3/10584 380.0 0.976 0.532 1.149 -0.000 0.000 -0.000 3/10584 390.0 0.951 0.519 1.119 -0.000 0.000 -0.000 3/10584 400.0 0.927 0.506 1.091 -0.000 0.000 -0.000 3/10584 410.0 0.904 0.493 1.065 -0.000 0.000 -0.000 3/10584 420.0 0.882 0.481 1.039 -0.000 0.000 -0.000 3/10584 430.0 0.861 0.470 1.015 -0.000 0.000 -0.000 3/10584 440.0 0.842 0.459 0.992 -0.000 0.000 -0.000 3/10584 450.0 0.823 0.449 0.970 -0.000 0.000 -0.000 3/10584 460.0 0.805 0.439 0.949 -0.000 0.000 -0.000 3/10584 470.0 0.787 0.430 0.928 -0.000 0.000 -0.000 3/10584 480.0 0.771 0.421 0.909 -0.000 0.000 -0.000 3/10584 490.0 0.755 0.412 0.891 -0.000 0.000 -0.000 3/10584 500.0 0.740 0.404 0.873 -0.000 0.000 -0.000 3/10584 510.0 0.725 0.396 0.856 -0.000 0.000 -0.000 3/10584 520.0 0.711 0.389 0.839 -0.000 0.000 -0.000 3/10584 530.0 0.698 0.381 0.823 -0.000 0.000 -0.000 3/10584 540.0 0.685 0.374 0.808 -0.000 0.000 -0.000 3/10584 550.0 0.672 0.367 0.793 -0.000 0.000 -0.000 3/10584 560.0 0.660 0.361 0.779 -0.000 0.000 -0.000 3/10584 570.0 0.649 0.354 0.765 -0.000 0.000 -0.000 3/10584 580.0 0.637 0.348 0.752 -0.000 0.000 -0.000 3/10584 590.0 0.626 0.342 0.739 -0.000 0.000 -0.000 3/10584 600.0 0.616 0.337 0.727 -0.000 0.000 -0.000 3/10584 610.0 0.606 0.331 0.715 -0.000 0.000 -0.000 3/10584 620.0 0.596 0.326 0.704 -0.000 0.000 -0.000 3/10584 630.0 0.586 0.321 0.692 -0.000 0.000 -0.000 3/10584 640.0 0.577 0.316 0.682 -0.000 0.000 -0.000 3/10584 650.0 0.568 0.311 0.671 -0.000 0.000 -0.000 3/10584 660.0 0.560 0.306 0.661 -0.000 0.000 -0.000 3/10584 670.0 0.551 0.301 0.651 -0.000 0.000 -0.000 3/10584 680.0 0.543 0.297 0.641 -0.000 0.000 -0.000 3/10584 690.0 0.535 0.293 0.632 -0.000 0.000 -0.000 3/10584 700.0 0.528 0.288 0.623 -0.000 0.000 -0.000 3/10584 710.0 0.520 0.284 0.614 -0.000 0.000 -0.000 3/10584 720.0 0.513 0.280 0.606 -0.000 0.000 -0.000 3/10584 730.0 0.506 0.277 0.598 -0.000 0.000 -0.000 3/10584 740.0 0.499 0.273 0.589 -0.000 0.000 -0.000 3/10584 750.0 0.492 0.269 0.582 -0.000 0.000 -0.000 3/10584 760.0 0.486 0.266 0.574 -0.000 0.000 -0.000 3/10584 770.0 0.480 0.262 0.566 -0.000 0.000 -0.000 3/10584 780.0 0.473 0.259 0.559 -0.000 0.000 -0.000 3/10584 790.0 0.467 0.256 0.552 -0.000 0.000 -0.000 3/10584 800.0 0.461 0.252 0.545 -0.000 0.000 -0.000 3/10584 810.0 0.456 0.249 0.539 -0.000 0.000 -0.000 3/10584 820.0 0.450 0.246 0.532 -0.000 0.000 -0.000 3/10584 830.0 0.445 0.243 0.526 -0.000 0.000 -0.000 3/10584 840.0 0.439 0.240 0.519 -0.000 0.000 -0.000 3/10584 850.0 0.434 0.238 0.513 -0.000 0.000 -0.000 3/10584 860.0 0.429 0.235 0.507 -0.000 0.000 -0.000 3/10584 870.0 0.424 0.232 0.501 -0.000 0.000 -0.000 3/10584 880.0 0.419 0.229 0.496 -0.000 0.000 -0.000 3/10584 890.0 0.415 0.227 0.490 -0.000 0.000 -0.000 3/10584 900.0 0.410 0.224 0.485 -0.000 0.000 -0.000 3/10584 910.0 0.406 0.222 0.479 -0.000 0.000 -0.000 3/10584 920.0 0.401 0.219 0.474 -0.000 0.000 -0.000 3/10584 930.0 0.397 0.217 0.469 -0.000 0.000 -0.000 3/10584 940.0 0.393 0.215 0.464 -0.000 0.000 -0.000 3/10584 950.0 0.388 0.213 0.459 -0.000 0.000 -0.000 3/10584 960.0 0.384 0.210 0.454 -0.000 0.000 -0.000 3/10584 970.0 0.380 0.208 0.450 -0.000 0.000 -0.000 3/10584 980.0 0.377 0.206 0.445 -0.000 0.000 -0.000 3/10584 990.0 0.373 0.204 0.441 -0.000 0.000 -0.000 3/10584 1000.0 0.369 0.202 0.436 -0.000 0.000 -0.000 3/10584Thermal conductivity related properties were written into "kappa-m1742.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 04:57:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|