----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:53:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.481340660000210 0.000000000000000 0.000000000000000 b 0.000000000000000 6.963029230000002 0.000000000000000 c -0.057226014959107 0.000000000000000 12.969950827315428 Atomic positions (fractional): *1 K 0.00051378478598 0.43156763465598 0.66166167369654 39.098 2 K 0.99948621521402 0.93156763465598 0.83833832630346 39.098 3 K 0.99948621521402 0.56843236534402 0.33833832630346 39.098 4 K 0.00051378478598 0.06843236534402 0.16166167369654 39.098 *5 Sm 0.70794237676959 0.03306844140682 0.49970852818646 150.360 6 Sm 0.29205762323041 0.96693155859319 0.50029147181354 150.360 *7 Sm 0.50677985384575 0.59320214408571 0.33600565825982 150.360 8 Sm 0.29205762323041 0.53306844140681 0.00029147181354 150.360 9 Sm 0.49322014615425 0.09320214408570 0.16399434174018 150.360 10 Sm 0.70794237676959 0.46693155859319 0.99970852818646 150.360 11 Sm 0.50677985384575 0.90679785591429 0.83600565825982 150.360 12 Sm 0.49322014615425 0.40679785591430 0.66399434174018 150.360 *13 Cl 0.02269360085148 0.17540762239829 0.42493000729774 35.453 14 Cl 0.97730639914852 0.82459237760171 0.57506999270226 35.453 *15 Cl 0.29312454558877 0.95284895681706 0.99823761583965 35.453 *16 Cl 0.26410745687966 0.84768206043984 0.28925957957417 35.453 17 Cl 0.73589254312034 0.34768206043984 0.21074042042583 35.453 18 Cl 0.97730639914852 0.67540762239829 0.07506999270226 35.453 19 Cl 0.70687545441123 0.04715104318294 0.00176238416035 35.453 *20 Cl 0.52499378837592 0.80931347506814 0.62896009614901 35.453 21 Cl 0.73589254312034 0.15231793956016 0.71074042042583 35.453 22 Cl 0.70687545441123 0.45284895681706 0.50176238416035 35.453 *23 Cl 0.25845703065752 0.13569179406575 0.69409079659836 35.453 24 Cl 0.25845703065752 0.36430820593425 0.19409079659836 35.453 25 Cl 0.74154296934248 0.63569179406575 0.80590920340164 35.453 26 Cl 0.26410745687966 0.65231793956016 0.78925957957417 35.453 27 Cl 0.47500621162408 0.19068652493186 0.37103990385099 35.453 28 Cl 0.02269360085148 0.32459237760171 0.92493000729774 35.453 29 Cl 0.29312454558877 0.54715104318294 0.49823761583965 35.453 30 Cl 0.74154296934248 0.86430820593425 0.30590920340164 35.453 31 Cl 0.52499378837592 0.69068652493186 0.12896009614901 35.453 32 Cl 0.47500621162408 0.30931347506814 0.87103990385099 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.481340660000210 0.000000000000000 0.000000000000000 b 0.000000000000000 6.963029230000002 0.000000000000000 c -0.057226014959107 0.000000000000000 12.969950827315428 Atomic positions (fractional): *1 K 0.00051378478598 0.43156763465598 0.66166167369654 39.098 > 1 2 K 0.99948621521402 0.93156763465598 0.83833832630346 39.098 > 2 3 K 0.99948621521402 0.56843236534402 0.33833832630346 39.098 > 3 4 K 0.00051378478598 0.06843236534402 0.16166167369654 39.098 > 4 *5 Sm 0.70794237676959 0.03306844140682 0.49970852818646 150.360 > 5 6 Sm 0.29205762323041 0.96693155859319 0.50029147181354 150.360 > 6 *7 Sm 0.50677985384575 0.59320214408571 0.33600565825982 150.360 > 7 8 Sm 0.29205762323041 0.53306844140681 0.00029147181354 150.360 > 8 9 Sm 0.49322014615425 0.09320214408570 0.16399434174018 150.360 > 9 10 Sm 0.70794237676959 0.46693155859319 0.99970852818646 150.360 > 10 11 Sm 0.50677985384575 0.90679785591429 0.83600565825982 150.360 > 11 12 Sm 0.49322014615425 0.40679785591430 0.66399434174018 150.360 > 12 *13 Cl 0.02269360085148 0.17540762239829 0.42493000729774 35.453 > 13 14 Cl 0.97730639914852 0.82459237760171 0.57506999270226 35.453 > 14 *15 Cl 0.29312454558877 0.95284895681706 0.99823761583965 35.453 > 15 *16 Cl 0.26410745687966 0.84768206043984 0.28925957957417 35.453 > 16 17 Cl 0.73589254312034 0.34768206043984 0.21074042042583 35.453 > 17 18 Cl 0.97730639914852 0.67540762239829 0.07506999270226 35.453 > 18 19 Cl 0.70687545441123 0.04715104318294 0.00176238416035 35.453 > 19 *20 Cl 0.52499378837592 0.80931347506814 0.62896009614901 35.453 > 20 21 Cl 0.73589254312034 0.15231793956016 0.71074042042583 35.453 > 21 22 Cl 0.70687545441123 0.45284895681706 0.50176238416035 35.453 > 22 *23 Cl 0.25845703065752 0.13569179406575 0.69409079659836 35.453 > 23 24 Cl 0.25845703065752 0.36430820593425 0.19409079659836 35.453 > 24 25 Cl 0.74154296934248 0.63569179406575 0.80590920340164 35.453 > 25 26 Cl 0.26410745687966 0.65231793956016 0.78925957957417 35.453 > 26 27 Cl 0.47500621162408 0.19068652493186 0.37103990385099 35.453 > 27 28 Cl 0.02269360085148 0.32459237760171 0.92493000729774 35.453 > 28 29 Cl 0.29312454558877 0.54715104318294 0.49823761583965 35.453 > 29 30 Cl 0.74154296934248 0.86430820593425 0.30590920340164 35.453 > 30 31 Cl 0.52499378837592 0.69068652493186 0.12896009614901 35.453 > 31 32 Cl 0.47500621162408 0.30931347506814 0.87103990385099 35.453 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.962681320000421 0.000000000000000 0.000000000000000 b 0.000000000000000 13.926058460000004 0.000000000000000 c -0.057226014959107 0.000000000000000 12.969950827315428 Atomic positions (fractional): *1 K 0.00025689239299 0.21578381732799 0.66166167369654 39.098 > 1 2 K 0.50025689239299 0.21578381732799 0.66166167369654 39.098 > 1 3 K 0.00025689239299 0.71578381732799 0.66166167369654 39.098 > 1 4 K 0.50025689239299 0.71578381732799 0.66166167369654 39.098 > 1 5 K 0.49974310760701 0.46578381732799 0.83833832630346 39.098 > 2 6 K 0.99974310760701 0.46578381732799 0.83833832630346 39.098 > 2 7 K 0.49974310760701 0.96578381732799 0.83833832630346 39.098 > 2 8 K 0.99974310760701 0.96578381732799 0.83833832630346 39.098 > 2 9 K 0.49974310760701 0.28421618267201 0.33833832630346 39.098 > 3 10 K 0.99974310760701 0.28421618267201 0.33833832630346 39.098 > 3 11 K 0.49974310760701 0.78421618267201 0.33833832630346 39.098 > 3 12 K 0.99974310760701 0.78421618267201 0.33833832630346 39.098 > 3 13 K 0.00025689239299 0.03421618267201 0.16166167369654 39.098 > 4 14 K 0.50025689239299 0.03421618267201 0.16166167369654 39.098 > 4 15 K 0.00025689239299 0.53421618267201 0.16166167369654 39.098 > 4 16 K 0.50025689239299 0.53421618267201 0.16166167369654 39.098 > 4 *17 Sm 0.35397118838480 0.01653422070341 0.49970852818646 150.360 > 5 18 Sm 0.85397118838480 0.01653422070341 0.49970852818646 150.360 > 5 19 Sm 0.35397118838480 0.51653422070341 0.49970852818646 150.360 > 5 20 Sm 0.85397118838480 0.51653422070341 0.49970852818646 150.360 > 5 21 Sm 0.14602881161520 0.48346577929659 0.50029147181354 150.360 > 6 22 Sm 0.64602881161520 0.48346577929659 0.50029147181354 150.360 > 6 23 Sm 0.14602881161520 0.98346577929659 0.50029147181354 150.360 > 6 24 Sm 0.64602881161520 0.98346577929659 0.50029147181354 150.360 > 6 *25 Sm 0.25338992692287 0.29660107204285 0.33600565825982 150.360 > 7 26 Sm 0.75338992692287 0.29660107204285 0.33600565825982 150.360 > 7 27 Sm 0.25338992692287 0.79660107204285 0.33600565825982 150.360 > 7 28 Sm 0.75338992692287 0.79660107204285 0.33600565825982 150.360 > 7 29 Sm 0.14602881161520 0.26653422070341 0.00029147181354 150.360 > 8 30 Sm 0.64602881161520 0.26653422070341 0.00029147181354 150.360 > 8 31 Sm 0.14602881161520 0.76653422070341 0.00029147181354 150.360 > 8 32 Sm 0.64602881161520 0.76653422070341 0.00029147181354 150.360 > 8 33 Sm 0.24661007307713 0.04660107204285 0.16399434174018 150.360 > 9 34 Sm 0.74661007307713 0.04660107204285 0.16399434174018 150.360 > 9 35 Sm 0.24661007307713 0.54660107204285 0.16399434174018 150.360 > 9 36 Sm 0.74661007307713 0.54660107204285 0.16399434174018 150.360 > 9 37 Sm 0.35397118838480 0.23346577929659 0.99970852818646 150.360 > 10 38 Sm 0.85397118838480 0.23346577929659 0.99970852818646 150.360 > 10 39 Sm 0.35397118838480 0.73346577929659 0.99970852818646 150.360 > 10 40 Sm 0.85397118838480 0.73346577929659 0.99970852818646 150.360 > 10 41 Sm 0.25338992692287 0.45339892795715 0.83600565825982 150.360 > 11 42 Sm 0.75338992692287 0.45339892795715 0.83600565825982 150.360 > 11 43 Sm 0.25338992692287 0.95339892795715 0.83600565825982 150.360 > 11 44 Sm 0.75338992692287 0.95339892795715 0.83600565825982 150.360 > 11 45 Sm 0.24661007307713 0.20339892795715 0.66399434174018 150.360 > 12 46 Sm 0.74661007307713 0.20339892795715 0.66399434174018 150.360 > 12 47 Sm 0.24661007307713 0.70339892795715 0.66399434174018 150.360 > 12 48 Sm 0.74661007307713 0.70339892795715 0.66399434174018 150.360 > 12 *49 Cl 0.01134680042574 0.08770381119915 0.42493000729774 35.453 > 13 50 Cl 0.51134680042574 0.08770381119915 0.42493000729774 35.453 > 13 51 Cl 0.01134680042574 0.58770381119915 0.42493000729774 35.453 > 13 52 Cl 0.51134680042574 0.58770381119915 0.42493000729774 35.453 > 13 53 Cl 0.48865319957426 0.41229618880085 0.57506999270226 35.453 > 14 54 Cl 0.98865319957426 0.41229618880085 0.57506999270226 35.453 > 14 55 Cl 0.48865319957426 0.91229618880085 0.57506999270226 35.453 > 14 56 Cl 0.98865319957426 0.91229618880085 0.57506999270226 35.453 > 14 *57 Cl 0.14656227279438 0.47642447840853 0.99823761583965 35.453 > 15 58 Cl 0.64656227279438 0.47642447840853 0.99823761583965 35.453 > 15 59 Cl 0.14656227279438 0.97642447840853 0.99823761583965 35.453 > 15 60 Cl 0.64656227279438 0.97642447840853 0.99823761583965 35.453 > 15 *61 Cl 0.13205372843983 0.42384103021992 0.28925957957417 35.453 > 16 62 Cl 0.63205372843983 0.42384103021992 0.28925957957417 35.453 > 16 63 Cl 0.13205372843983 0.92384103021992 0.28925957957417 35.453 > 16 64 Cl 0.63205372843983 0.92384103021992 0.28925957957417 35.453 > 16 65 Cl 0.36794627156017 0.17384103021992 0.21074042042583 35.453 > 17 66 Cl 0.86794627156017 0.17384103021992 0.21074042042583 35.453 > 17 67 Cl 0.36794627156017 0.67384103021992 0.21074042042583 35.453 > 17 68 Cl 0.86794627156017 0.67384103021992 0.21074042042583 35.453 > 17 69 Cl 0.48865319957426 0.33770381119915 0.07506999270226 35.453 > 18 70 Cl 0.98865319957426 0.33770381119915 0.07506999270226 35.453 > 18 71 Cl 0.48865319957426 0.83770381119915 0.07506999270226 35.453 > 18 72 Cl 0.98865319957426 0.83770381119915 0.07506999270226 35.453 > 18 73 Cl 0.35343772720562 0.02357552159147 0.00176238416035 35.453 > 19 74 Cl 0.85343772720562 0.02357552159147 0.00176238416035 35.453 > 19 75 Cl 0.35343772720562 0.52357552159147 0.00176238416035 35.453 > 19 76 Cl 0.85343772720562 0.52357552159147 0.00176238416035 35.453 > 19 *77 Cl 0.26249689418796 0.40465673753407 0.62896009614901 35.453 > 20 78 Cl 0.76249689418796 0.40465673753407 0.62896009614901 35.453 > 20 79 Cl 0.26249689418796 0.90465673753407 0.62896009614901 35.453 > 20 80 Cl 0.76249689418796 0.90465673753407 0.62896009614901 35.453 > 20 81 Cl 0.36794627156017 0.07615896978008 0.71074042042583 35.453 > 21 82 Cl 0.86794627156017 0.07615896978008 0.71074042042583 35.453 > 21 83 Cl 0.36794627156017 0.57615896978008 0.71074042042583 35.453 > 21 84 Cl 0.86794627156017 0.57615896978008 0.71074042042583 35.453 > 21 85 Cl 0.35343772720562 0.22642447840853 0.50176238416035 35.453 > 22 86 Cl 0.85343772720562 0.22642447840853 0.50176238416035 35.453 > 22 87 Cl 0.35343772720562 0.72642447840853 0.50176238416035 35.453 > 22 88 Cl 0.85343772720562 0.72642447840853 0.50176238416035 35.453 > 22 *89 Cl 0.12922851532876 0.06784589703288 0.69409079659836 35.453 > 23 90 Cl 0.62922851532876 0.06784589703288 0.69409079659836 35.453 > 23 91 Cl 0.12922851532876 0.56784589703288 0.69409079659836 35.453 > 23 92 Cl 0.62922851532876 0.56784589703288 0.69409079659836 35.453 > 23 93 Cl 0.12922851532876 0.18215410296712 0.19409079659836 35.453 > 24 94 Cl 0.62922851532876 0.18215410296712 0.19409079659836 35.453 > 24 95 Cl 0.12922851532876 0.68215410296712 0.19409079659836 35.453 > 24 96 Cl 0.62922851532876 0.68215410296712 0.19409079659836 35.453 > 24 97 Cl 0.37077148467124 0.31784589703288 0.80590920340164 35.453 > 25 98 Cl 0.87077148467124 0.31784589703288 0.80590920340164 35.453 > 25 99 Cl 0.37077148467124 0.81784589703288 0.80590920340164 35.453 > 25 100 Cl 0.87077148467124 0.81784589703288 0.80590920340164 35.453 > 25 101 Cl 0.13205372843983 0.32615896978008 0.78925957957417 35.453 > 26 102 Cl 0.63205372843983 0.32615896978008 0.78925957957417 35.453 > 26 103 Cl 0.13205372843983 0.82615896978008 0.78925957957417 35.453 > 26 104 Cl 0.63205372843983 0.82615896978008 0.78925957957417 35.453 > 26 105 Cl 0.23750310581204 0.09534326246593 0.37103990385099 35.453 > 27 106 Cl 0.73750310581204 0.09534326246593 0.37103990385099 35.453 > 27 107 Cl 0.23750310581204 0.59534326246593 0.37103990385099 35.453 > 27 108 Cl 0.73750310581204 0.59534326246593 0.37103990385099 35.453 > 27 109 Cl 0.01134680042574 0.16229618880085 0.92493000729774 35.453 > 28 110 Cl 0.51134680042574 0.16229618880085 0.92493000729774 35.453 > 28 111 Cl 0.01134680042574 0.66229618880085 0.92493000729774 35.453 > 28 112 Cl 0.51134680042574 0.66229618880085 0.92493000729774 35.453 > 28 113 Cl 0.14656227279438 0.27357552159147 0.49823761583965 35.453 > 29 114 Cl 0.64656227279438 0.27357552159147 0.49823761583965 35.453 > 29 115 Cl 0.14656227279438 0.77357552159147 0.49823761583965 35.453 > 29 116 Cl 0.64656227279438 0.77357552159147 0.49823761583965 35.453 > 29 117 Cl 0.37077148467124 0.43215410296712 0.30590920340164 35.453 > 30 118 Cl 0.87077148467124 0.43215410296712 0.30590920340164 35.453 > 30 119 Cl 0.37077148467124 0.93215410296712 0.30590920340164 35.453 > 30 120 Cl 0.87077148467124 0.93215410296712 0.30590920340164 35.453 > 30 121 Cl 0.26249689418796 0.34534326246593 0.12896009614901 35.453 > 31 122 Cl 0.76249689418796 0.34534326246593 0.12896009614901 35.453 > 31 123 Cl 0.26249689418796 0.84534326246593 0.12896009614901 35.453 > 31 124 Cl 0.76249689418796 0.84534326246593 0.12896009614901 35.453 > 31 125 Cl 0.23750310581204 0.15465673753407 0.87103990385099 35.453 > 32 126 Cl 0.73750310581204 0.15465673753407 0.87103990385099 35.453 > 32 127 Cl 0.23750310581204 0.65465673753407 0.87103990385099 35.453 > 32 128 Cl 0.73750310581204 0.65465673753407 0.87103990385099 35.453 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0525169 0.0000000 0.0026426 0.0000000 10.1868162 0.0000000 0.0026498 0.0000000 7.7676692 -------------------------- Born effective charges -------------------------- 1 K 1.7311751 0.0385021 0.0335139 0.0825933 1.2895420 -0.1312973 0.0312200 -0.0236539 1.2283272 2 K 1.7311751 -0.0385021 0.0335139 -0.0825933 1.2895420 0.1312973 0.0312200 0.0236539 1.2283272 3 K 1.7311751 0.0385021 0.0335139 0.0825933 1.2895420 -0.1312973 0.0312200 -0.0236539 1.2283272 4 K 1.7311751 -0.0385021 0.0335139 -0.0825933 1.2895420 0.1312973 0.0312200 0.0236539 1.2283272 5 Sm 2.6082590 -0.1710994 -0.0982372 0.1906332 1.4663136 -0.8601279 0.1304155 0.0844650 1.9855584 6 Sm 2.6082590 -0.1710994 -0.0982372 0.1906332 1.4663136 -0.8601279 0.1304155 0.0844650 1.9855584 7 Sm 1.2409450 -0.0415338 0.0215613 -0.2794714 2.8699862 -1.2612663 -0.0822432 -2.0185368 2.5043671 8 Sm 2.6082590 0.1710994 -0.0982372 -0.1906332 1.4663136 0.8601279 0.1304155 -0.0844650 1.9855584 9 Sm 1.2409450 0.0415338 0.0215613 0.2794714 2.8699862 1.2612663 -0.0822432 2.0185368 2.5043671 10 Sm 2.6082590 0.1710994 -0.0982372 -0.1906332 1.4663136 0.8601279 0.1304155 -0.0844650 1.9855584 11 Sm 1.2409450 0.0415338 0.0215613 0.2794714 2.8699862 1.2612663 -0.0822432 2.0185368 2.5043671 12 Sm 1.2409450 -0.0415338 0.0215613 -0.2794714 2.8699862 -1.2612663 -0.0822432 -2.0185368 2.5043671 13 Cl -2.3400103 0.2367354 -0.0810245 -0.0334609 -0.9669142 0.4407430 -0.1339683 0.1185593 -0.7866889 14 Cl -2.3400103 0.2367354 -0.0810245 -0.0334609 -0.9669142 0.4407430 -0.1339683 0.1185593 -0.7866889 15 Cl -0.8643950 0.0586368 0.0783520 -0.1602618 -1.3746285 -0.8822132 -0.0171812 -0.4496052 -1.1875604 16 Cl -0.9195658 0.1386047 -0.0911616 -0.4761912 -1.0393802 0.5418273 0.4591634 0.3219725 -1.4058217 17 Cl -0.9195658 -0.1386047 -0.0911616 0.4761912 -1.0393802 -0.5418273 0.4591634 -0.3219725 -1.4058217 18 Cl -2.3400103 -0.2367354 -0.0810245 0.0334609 -0.9669142 -0.4407430 -0.1339683 -0.1185593 -0.7866889 19 Cl -0.8643950 0.0586368 0.0783520 -0.1602618 -1.3746285 -0.8822132 -0.0171812 -0.4496052 -1.1875604 20 Cl -0.5283421 -0.0724535 -0.0335855 -0.5423410 -1.3322905 0.4761753 0.0891013 -0.2608948 -1.1238531 21 Cl -0.9195658 0.1386047 -0.0911616 -0.4761912 -1.0393802 0.5418273 0.4591634 0.3219725 -1.4058217 22 Cl -0.8643950 -0.0586368 0.0783520 0.1602618 -1.3746285 0.8822132 -0.0171812 0.4496052 -1.1875604 23 Cl -0.9280659 -0.0891676 0.1705815 0.2331531 -0.9126282 0.4121554 -0.4765075 0.1590835 -1.2143287 24 Cl -0.9280659 0.0891676 0.1705815 -0.2331531 -0.9126282 -0.4121554 -0.4765075 -0.1590835 -1.2143287 25 Cl -0.9280659 0.0891676 0.1705815 -0.2331531 -0.9126282 -0.4121554 -0.4765075 -0.1590835 -1.2143287 26 Cl -0.9195658 -0.1386047 -0.0911616 0.4761912 -1.0393802 -0.5418273 0.4591634 -0.3219725 -1.4058217 27 Cl -0.5283421 -0.0724535 -0.0335855 -0.5423410 -1.3322905 0.4761753 0.0891013 -0.2608948 -1.1238531 28 Cl -2.3400103 -0.2367354 -0.0810245 0.0334609 -0.9669142 -0.4407430 -0.1339683 -0.1185593 -0.7866889 29 Cl -0.8643950 -0.0586368 0.0783520 0.1602618 -1.3746285 0.8822132 -0.0171812 0.4496052 -1.1875604 30 Cl -0.9280659 -0.0891676 0.1705815 0.2331531 -0.9126282 0.4121554 -0.4765075 0.1590835 -1.2143287 31 Cl -0.5283421 0.0724535 -0.0335855 0.5423410 -1.3322905 -0.4761753 0.0891013 0.2608948 -1.1238531 32 Cl -0.5283421 0.0724535 -0.0335855 0.5423410 -1.3322905 -0.4761753 0.0891013 0.2608948 -1.1238531 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 237 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 509 eigenvectors found. (1) Complementary block size: 31 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 237 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 509 eigenvectors found. (1) Complementary block size: 31 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 16), data: (560, 24) @ (24, 16) |-- (60, 52), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 15), data: (1024, 31) @ (31, 15) |-- (524, 509), data: False |-- (524, 11), data: (524, 26) @ (26, 11) |-- (274, 261), data: True |-- (250, 237), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 15), data: (1024, 31) @ (31, 15) |-- (524, 509), data: False |-- (524, 11), data: (524, 26) @ (26, 11) |-- (274, 261), data: True |-- (250, 237), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.302 Solver_block: 200 / 960 - Time: 1.141 Solver_block: 300 / 960 - Time: 1.141 Solver_block: 400 / 960 - Time: 1.144 Solver_block: 500 / 960 - Time: 1.119 Solver_block: 600 / 960 - Time: 1.141 Solver_block: 700 / 960 - Time: 1.119 Solver_block: 800 / 960 - Time: 1.145 Solver_block: 900 / 960 - Time: 1.121 Solver_block: 960 / 960 - Time: 0.778 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.481 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 237 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 509 eigenvectors found. (1) Complementary block size: 31 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 237 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 509 eigenvectors found. (1) Complementary block size: 31 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 16), data: (560, 24) @ (24, 16) |-- (60, 52), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 15), data: (1024, 31) @ (31, 15) |-- (524, 509), data: False |-- (524, 11), data: (524, 26) @ (26, 11) |-- (274, 261), data: True |-- (250, 237), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 15), data: (1024, 31) @ (31, 15) |-- (524, 509), data: False |-- (524, 11), data: (524, 26) @ (26, 11) |-- (274, 261), data: True |-- (250, 237), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:54:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:54:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.481340660000210 0.000000000000000 0.000000000000000 b 0.000000000000000 6.963029230000002 0.000000000000000 c -0.057226014959107 0.000000000000000 12.969950827315428 Atomic positions (fractional): 1 K 0.00051378478598 0.43156763465598 0.66166167369654 39.098 2 K 0.99948621521402 0.93156763465598 0.83833832630346 39.098 3 K 0.99948621521402 0.56843236534402 0.33833832630346 39.098 4 K 0.00051378478598 0.06843236534402 0.16166167369654 39.098 5 Sm 0.70794237676959 0.03306844140682 0.49970852818646 150.360 6 Sm 0.29205762323041 0.96693155859319 0.50029147181354 150.360 7 Sm 0.50677985384575 0.59320214408571 0.33600565825982 150.360 8 Sm 0.29205762323041 0.53306844140681 0.00029147181354 150.360 9 Sm 0.49322014615425 0.09320214408570 0.16399434174018 150.360 10 Sm 0.70794237676959 0.46693155859319 0.99970852818646 150.360 11 Sm 0.50677985384575 0.90679785591429 0.83600565825982 150.360 12 Sm 0.49322014615425 0.40679785591430 0.66399434174018 150.360 13 Cl 0.02269360085148 0.17540762239829 0.42493000729774 35.453 14 Cl 0.97730639914852 0.82459237760171 0.57506999270226 35.453 15 Cl 0.29312454558877 0.95284895681706 0.99823761583965 35.453 16 Cl 0.26410745687966 0.84768206043984 0.28925957957417 35.453 17 Cl 0.73589254312034 0.34768206043984 0.21074042042583 35.453 18 Cl 0.97730639914852 0.67540762239829 0.07506999270226 35.453 19 Cl 0.70687545441123 0.04715104318294 0.00176238416035 35.453 20 Cl 0.52499378837592 0.80931347506814 0.62896009614901 35.453 21 Cl 0.73589254312034 0.15231793956016 0.71074042042583 35.453 22 Cl 0.70687545441123 0.45284895681706 0.50176238416035 35.453 23 Cl 0.25845703065752 0.13569179406575 0.69409079659836 35.453 24 Cl 0.25845703065752 0.36430820593425 0.19409079659836 35.453 25 Cl 0.74154296934248 0.63569179406575 0.80590920340164 35.453 26 Cl 0.26410745687966 0.65231793956016 0.78925957957417 35.453 27 Cl 0.47500621162408 0.19068652493186 0.37103990385099 35.453 28 Cl 0.02269360085148 0.32459237760171 0.92493000729774 35.453 29 Cl 0.29312454558877 0.54715104318294 0.49823761583965 35.453 30 Cl 0.74154296934248 0.86430820593425 0.30590920340164 35.453 31 Cl 0.52499378837592 0.69068652493186 0.12896009614901 35.453 32 Cl 0.47500621162408 0.30931347506814 0.87103990385099 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.962681320000421 0.000000000000000 0.000000000000000 b 0.000000000000000 13.926058460000004 0.000000000000000 c -0.057226014959107 0.000000000000000 12.969950827315428 Atomic positions (fractional): 1 K 0.00025689239299 0.21578381732799 0.66166167369654 39.098 > 1 2 K 0.50025689239299 0.21578381732799 0.66166167369654 39.098 > 1 3 K 0.00025689239299 0.71578381732799 0.66166167369654 39.098 > 1 4 K 0.50025689239299 0.71578381732799 0.66166167369654 39.098 > 1 5 K 0.49974310760701 0.46578381732799 0.83833832630346 39.098 > 5 6 K 0.99974310760701 0.46578381732799 0.83833832630346 39.098 > 5 7 K 0.49974310760701 0.96578381732799 0.83833832630346 39.098 > 5 8 K 0.99974310760701 0.96578381732799 0.83833832630346 39.098 > 5 9 K 0.49974310760701 0.28421618267201 0.33833832630346 39.098 > 9 10 K 0.99974310760701 0.28421618267201 0.33833832630346 39.098 > 9 11 K 0.49974310760701 0.78421618267201 0.33833832630346 39.098 > 9 12 K 0.99974310760701 0.78421618267201 0.33833832630346 39.098 > 9 13 K 0.00025689239299 0.03421618267201 0.16166167369654 39.098 > 13 14 K 0.50025689239299 0.03421618267201 0.16166167369654 39.098 > 13 15 K 0.00025689239299 0.53421618267201 0.16166167369654 39.098 > 13 16 K 0.50025689239299 0.53421618267201 0.16166167369654 39.098 > 13 17 Sm 0.35397118838480 0.01653422070341 0.49970852818646 150.360 > 17 18 Sm 0.85397118838480 0.01653422070341 0.49970852818646 150.360 > 17 19 Sm 0.35397118838480 0.51653422070341 0.49970852818646 150.360 > 17 20 Sm 0.85397118838480 0.51653422070341 0.49970852818646 150.360 > 17 21 Sm 0.14602881161520 0.48346577929659 0.50029147181354 150.360 > 21 22 Sm 0.64602881161520 0.48346577929659 0.50029147181354 150.360 > 21 23 Sm 0.14602881161520 0.98346577929659 0.50029147181354 150.360 > 21 24 Sm 0.64602881161520 0.98346577929659 0.50029147181354 150.360 > 21 25 Sm 0.25338992692287 0.29660107204285 0.33600565825982 150.360 > 25 26 Sm 0.75338992692287 0.29660107204285 0.33600565825982 150.360 > 25 27 Sm 0.25338992692287 0.79660107204285 0.33600565825982 150.360 > 25 28 Sm 0.75338992692287 0.79660107204285 0.33600565825982 150.360 > 25 29 Sm 0.14602881161520 0.26653422070341 0.00029147181354 150.360 > 29 30 Sm 0.64602881161520 0.26653422070341 0.00029147181354 150.360 > 29 31 Sm 0.14602881161520 0.76653422070341 0.00029147181354 150.360 > 29 32 Sm 0.64602881161520 0.76653422070341 0.00029147181354 150.360 > 29 33 Sm 0.24661007307713 0.04660107204285 0.16399434174018 150.360 > 33 34 Sm 0.74661007307713 0.04660107204285 0.16399434174018 150.360 > 33 35 Sm 0.24661007307713 0.54660107204285 0.16399434174018 150.360 > 33 36 Sm 0.74661007307713 0.54660107204285 0.16399434174018 150.360 > 33 37 Sm 0.35397118838480 0.23346577929659 0.99970852818646 150.360 > 37 38 Sm 0.85397118838480 0.23346577929659 0.99970852818646 150.360 > 37 39 Sm 0.35397118838480 0.73346577929659 0.99970852818646 150.360 > 37 40 Sm 0.85397118838480 0.73346577929659 0.99970852818646 150.360 > 37 41 Sm 0.25338992692287 0.45339892795715 0.83600565825982 150.360 > 41 42 Sm 0.75338992692287 0.45339892795715 0.83600565825982 150.360 > 41 43 Sm 0.25338992692287 0.95339892795715 0.83600565825982 150.360 > 41 44 Sm 0.75338992692287 0.95339892795715 0.83600565825982 150.360 > 41 45 Sm 0.24661007307713 0.20339892795715 0.66399434174018 150.360 > 45 46 Sm 0.74661007307713 0.20339892795715 0.66399434174018 150.360 > 45 47 Sm 0.24661007307713 0.70339892795715 0.66399434174018 150.360 > 45 48 Sm 0.74661007307713 0.70339892795715 0.66399434174018 150.360 > 45 49 Cl 0.01134680042574 0.08770381119915 0.42493000729774 35.453 > 49 50 Cl 0.51134680042574 0.08770381119915 0.42493000729774 35.453 > 49 51 Cl 0.01134680042574 0.58770381119915 0.42493000729774 35.453 > 49 52 Cl 0.51134680042574 0.58770381119915 0.42493000729774 35.453 > 49 53 Cl 0.48865319957426 0.41229618880085 0.57506999270226 35.453 > 53 54 Cl 0.98865319957426 0.41229618880085 0.57506999270226 35.453 > 53 55 Cl 0.48865319957426 0.91229618880085 0.57506999270226 35.453 > 53 56 Cl 0.98865319957426 0.91229618880085 0.57506999270226 35.453 > 53 57 Cl 0.14656227279438 0.47642447840853 0.99823761583965 35.453 > 57 58 Cl 0.64656227279438 0.47642447840853 0.99823761583965 35.453 > 57 59 Cl 0.14656227279438 0.97642447840853 0.99823761583965 35.453 > 57 60 Cl 0.64656227279438 0.97642447840853 0.99823761583965 35.453 > 57 61 Cl 0.13205372843983 0.42384103021992 0.28925957957417 35.453 > 61 62 Cl 0.63205372843983 0.42384103021992 0.28925957957417 35.453 > 61 63 Cl 0.13205372843983 0.92384103021992 0.28925957957417 35.453 > 61 64 Cl 0.63205372843983 0.92384103021992 0.28925957957417 35.453 > 61 65 Cl 0.36794627156017 0.17384103021992 0.21074042042583 35.453 > 65 66 Cl 0.86794627156017 0.17384103021992 0.21074042042583 35.453 > 65 67 Cl 0.36794627156017 0.67384103021992 0.21074042042583 35.453 > 65 68 Cl 0.86794627156017 0.67384103021992 0.21074042042583 35.453 > 65 69 Cl 0.48865319957426 0.33770381119915 0.07506999270226 35.453 > 69 70 Cl 0.98865319957426 0.33770381119915 0.07506999270226 35.453 > 69 71 Cl 0.48865319957426 0.83770381119915 0.07506999270226 35.453 > 69 72 Cl 0.98865319957426 0.83770381119915 0.07506999270226 35.453 > 69 73 Cl 0.35343772720562 0.02357552159147 0.00176238416035 35.453 > 73 74 Cl 0.85343772720562 0.02357552159147 0.00176238416035 35.453 > 73 75 Cl 0.35343772720562 0.52357552159147 0.00176238416035 35.453 > 73 76 Cl 0.85343772720562 0.52357552159147 0.00176238416035 35.453 > 73 77 Cl 0.26249689418796 0.40465673753407 0.62896009614901 35.453 > 77 78 Cl 0.76249689418796 0.40465673753407 0.62896009614901 35.453 > 77 79 Cl 0.26249689418796 0.90465673753407 0.62896009614901 35.453 > 77 80 Cl 0.76249689418796 0.90465673753407 0.62896009614901 35.453 > 77 81 Cl 0.36794627156017 0.07615896978008 0.71074042042583 35.453 > 81 82 Cl 0.86794627156017 0.07615896978008 0.71074042042583 35.453 > 81 83 Cl 0.36794627156017 0.57615896978008 0.71074042042583 35.453 > 81 84 Cl 0.86794627156017 0.57615896978008 0.71074042042583 35.453 > 81 85 Cl 0.35343772720562 0.22642447840853 0.50176238416035 35.453 > 85 86 Cl 0.85343772720562 0.22642447840853 0.50176238416035 35.453 > 85 87 Cl 0.35343772720562 0.72642447840853 0.50176238416035 35.453 > 85 88 Cl 0.85343772720562 0.72642447840853 0.50176238416035 35.453 > 85 89 Cl 0.12922851532876 0.06784589703288 0.69409079659836 35.453 > 89 90 Cl 0.62922851532876 0.06784589703288 0.69409079659836 35.453 > 89 91 Cl 0.12922851532876 0.56784589703288 0.69409079659836 35.453 > 89 92 Cl 0.62922851532876 0.56784589703288 0.69409079659836 35.453 > 89 93 Cl 0.12922851532876 0.18215410296712 0.19409079659836 35.453 > 93 94 Cl 0.62922851532876 0.18215410296712 0.19409079659836 35.453 > 93 95 Cl 0.12922851532876 0.68215410296712 0.19409079659836 35.453 > 93 96 Cl 0.62922851532876 0.68215410296712 0.19409079659836 35.453 > 93 97 Cl 0.37077148467124 0.31784589703288 0.80590920340164 35.453 > 97 98 Cl 0.87077148467124 0.31784589703288 0.80590920340164 35.453 > 97 99 Cl 0.37077148467124 0.81784589703288 0.80590920340164 35.453 > 97 100 Cl 0.87077148467124 0.81784589703288 0.80590920340164 35.453 > 97 101 Cl 0.13205372843983 0.32615896978008 0.78925957957417 35.453 > 101 102 Cl 0.63205372843983 0.32615896978008 0.78925957957417 35.453 > 101 103 Cl 0.13205372843983 0.82615896978008 0.78925957957417 35.453 > 101 104 Cl 0.63205372843983 0.82615896978008 0.78925957957417 35.453 > 101 105 Cl 0.23750310581204 0.09534326246593 0.37103990385099 35.453 > 105 106 Cl 0.73750310581204 0.09534326246593 0.37103990385099 35.453 > 105 107 Cl 0.23750310581204 0.59534326246593 0.37103990385099 35.453 > 105 108 Cl 0.73750310581204 0.59534326246593 0.37103990385099 35.453 > 105 109 Cl 0.01134680042574 0.16229618880085 0.92493000729774 35.453 > 109 110 Cl 0.51134680042574 0.16229618880085 0.92493000729774 35.453 > 109 111 Cl 0.01134680042574 0.66229618880085 0.92493000729774 35.453 > 109 112 Cl 0.51134680042574 0.66229618880085 0.92493000729774 35.453 > 109 113 Cl 0.14656227279438 0.27357552159147 0.49823761583965 35.453 > 113 114 Cl 0.64656227279438 0.27357552159147 0.49823761583965 35.453 > 113 115 Cl 0.14656227279438 0.77357552159147 0.49823761583965 35.453 > 113 116 Cl 0.64656227279438 0.77357552159147 0.49823761583965 35.453 > 113 117 Cl 0.37077148467124 0.43215410296712 0.30590920340164 35.453 > 117 118 Cl 0.87077148467124 0.43215410296712 0.30590920340164 35.453 > 117 119 Cl 0.37077148467124 0.93215410296712 0.30590920340164 35.453 > 117 120 Cl 0.87077148467124 0.93215410296712 0.30590920340164 35.453 > 117 121 Cl 0.26249689418796 0.34534326246593 0.12896009614901 35.453 > 121 122 Cl 0.76249689418796 0.34534326246593 0.12896009614901 35.453 > 121 123 Cl 0.26249689418796 0.84534326246593 0.12896009614901 35.453 > 121 124 Cl 0.76249689418796 0.84534326246593 0.12896009614901 35.453 > 121 125 Cl 0.23750310581204 0.15465673753407 0.87103990385099 35.453 > 125 126 Cl 0.73750310581204 0.15465673753407 0.87103990385099 35.453 > 125 127 Cl 0.23750310581204 0.65465673753407 0.87103990385099 35.453 > 125 128 Cl 0.73750310581204 0.65465673753407 0.87103990385099 35.453 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0525169 0.0000000 0.0026426 0.0000000 10.1868162 0.0000000 0.0026498 0.0000000 7.7676692 -------------------------- Born effective charges -------------------------- 1 K 1.7311751 0.0385021 0.0335139 0.0825933 1.2895420 -0.1312973 0.0312200 -0.0236539 1.2283272 2 K 1.7311751 -0.0385021 0.0335139 -0.0825933 1.2895420 0.1312973 0.0312200 0.0236539 1.2283272 3 K 1.7311751 0.0385021 0.0335139 0.0825933 1.2895420 -0.1312973 0.0312200 -0.0236539 1.2283272 4 K 1.7311751 -0.0385021 0.0335139 -0.0825933 1.2895420 0.1312973 0.0312200 0.0236539 1.2283272 5 Sm 2.6082590 -0.1710994 -0.0982372 0.1906332 1.4663136 -0.8601279 0.1304155 0.0844650 1.9855584 6 Sm 2.6082590 -0.1710994 -0.0982372 0.1906332 1.4663136 -0.8601279 0.1304155 0.0844650 1.9855584 7 Sm 1.2409450 -0.0415338 0.0215613 -0.2794714 2.8699862 -1.2612663 -0.0822432 -2.0185368 2.5043671 8 Sm 2.6082590 0.1710994 -0.0982372 -0.1906332 1.4663136 0.8601279 0.1304155 -0.0844650 1.9855584 9 Sm 1.2409450 0.0415338 0.0215613 0.2794714 2.8699862 1.2612663 -0.0822432 2.0185368 2.5043671 10 Sm 2.6082590 0.1710994 -0.0982372 -0.1906332 1.4663136 0.8601279 0.1304155 -0.0844650 1.9855584 11 Sm 1.2409450 0.0415338 0.0215613 0.2794714 2.8699862 1.2612663 -0.0822432 2.0185368 2.5043671 12 Sm 1.2409450 -0.0415338 0.0215613 -0.2794714 2.8699862 -1.2612663 -0.0822432 -2.0185368 2.5043671 13 Cl -2.3400103 0.2367354 -0.0810245 -0.0334609 -0.9669142 0.4407430 -0.1339683 0.1185593 -0.7866889 14 Cl -2.3400103 0.2367354 -0.0810245 -0.0334609 -0.9669142 0.4407430 -0.1339683 0.1185593 -0.7866889 15 Cl -0.8643950 0.0586368 0.0783520 -0.1602618 -1.3746285 -0.8822132 -0.0171812 -0.4496052 -1.1875604 16 Cl -0.9195658 0.1386047 -0.0911616 -0.4761912 -1.0393802 0.5418273 0.4591634 0.3219725 -1.4058217 17 Cl -0.9195658 -0.1386047 -0.0911616 0.4761912 -1.0393802 -0.5418273 0.4591634 -0.3219725 -1.4058217 18 Cl -2.3400103 -0.2367354 -0.0810245 0.0334609 -0.9669142 -0.4407430 -0.1339683 -0.1185593 -0.7866889 19 Cl -0.8643950 0.0586368 0.0783520 -0.1602618 -1.3746285 -0.8822132 -0.0171812 -0.4496052 -1.1875604 20 Cl -0.5283421 -0.0724535 -0.0335855 -0.5423410 -1.3322905 0.4761753 0.0891013 -0.2608948 -1.1238531 21 Cl -0.9195658 0.1386047 -0.0911616 -0.4761912 -1.0393802 0.5418273 0.4591634 0.3219725 -1.4058217 22 Cl -0.8643950 -0.0586368 0.0783520 0.1602618 -1.3746285 0.8822132 -0.0171812 0.4496052 -1.1875604 23 Cl -0.9280659 -0.0891676 0.1705815 0.2331531 -0.9126282 0.4121554 -0.4765075 0.1590835 -1.2143287 24 Cl -0.9280659 0.0891676 0.1705815 -0.2331531 -0.9126282 -0.4121554 -0.4765075 -0.1590835 -1.2143287 25 Cl -0.9280659 0.0891676 0.1705815 -0.2331531 -0.9126282 -0.4121554 -0.4765075 -0.1590835 -1.2143287 26 Cl -0.9195658 -0.1386047 -0.0911616 0.4761912 -1.0393802 -0.5418273 0.4591634 -0.3219725 -1.4058217 27 Cl -0.5283421 -0.0724535 -0.0335855 -0.5423410 -1.3322905 0.4761753 0.0891013 -0.2608948 -1.1238531 28 Cl -2.3400103 -0.2367354 -0.0810245 0.0334609 -0.9669142 -0.4407430 -0.1339683 -0.1185593 -0.7866889 29 Cl -0.8643950 -0.0586368 0.0783520 0.1602618 -1.3746285 0.8822132 -0.0171812 0.4496052 -1.1875604 30 Cl -0.9280659 -0.0891676 0.1705815 0.2331531 -0.9126282 0.4121554 -0.4765075 0.1590835 -1.2143287 31 Cl -0.5283421 0.0724535 -0.0335855 0.5423410 -1.3322905 -0.4761753 0.0891013 0.2608948 -1.1238531 32 Cl -0.5283421 0.0724535 -0.0335855 0.5423410 -1.3322905 -0.4761753 0.0891013 0.2608948 -1.1238531 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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[ 61, 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[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000003 (zy) 0.00000003 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:55:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:55:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.481340660000210 0.000000000000000 0.000000000000000 b 0.000000000000000 6.963029230000002 0.000000000000000 c -0.057226014959107 0.000000000000000 12.969950827315428 Atomic positions (fractional): 1 K 0.00051378478598 0.43156763465598 0.66166167369654 39.098 2 K 0.99948621521402 0.93156763465598 0.83833832630346 39.098 3 K 0.99948621521402 0.56843236534402 0.33833832630346 39.098 4 K 0.00051378478598 0.06843236534402 0.16166167369654 39.098 5 Sm 0.70794237676959 0.03306844140682 0.49970852818646 150.360 6 Sm 0.29205762323041 0.96693155859319 0.50029147181354 150.360 7 Sm 0.50677985384575 0.59320214408571 0.33600565825982 150.360 8 Sm 0.29205762323041 0.53306844140681 0.00029147181354 150.360 9 Sm 0.49322014615425 0.09320214408570 0.16399434174018 150.360 10 Sm 0.70794237676959 0.46693155859319 0.99970852818646 150.360 11 Sm 0.50677985384575 0.90679785591429 0.83600565825982 150.360 12 Sm 0.49322014615425 0.40679785591430 0.66399434174018 150.360 13 Cl 0.02269360085148 0.17540762239829 0.42493000729774 35.453 14 Cl 0.97730639914852 0.82459237760171 0.57506999270226 35.453 15 Cl 0.29312454558877 0.95284895681706 0.99823761583965 35.453 16 Cl 0.26410745687966 0.84768206043984 0.28925957957417 35.453 17 Cl 0.73589254312034 0.34768206043984 0.21074042042583 35.453 18 Cl 0.97730639914852 0.67540762239829 0.07506999270226 35.453 19 Cl 0.70687545441123 0.04715104318294 0.00176238416035 35.453 20 Cl 0.52499378837592 0.80931347506814 0.62896009614901 35.453 21 Cl 0.73589254312034 0.15231793956016 0.71074042042583 35.453 22 Cl 0.70687545441123 0.45284895681706 0.50176238416035 35.453 23 Cl 0.25845703065752 0.13569179406575 0.69409079659836 35.453 24 Cl 0.25845703065752 0.36430820593425 0.19409079659836 35.453 25 Cl 0.74154296934248 0.63569179406575 0.80590920340164 35.453 26 Cl 0.26410745687966 0.65231793956016 0.78925957957417 35.453 27 Cl 0.47500621162408 0.19068652493186 0.37103990385099 35.453 28 Cl 0.02269360085148 0.32459237760171 0.92493000729774 35.453 29 Cl 0.29312454558877 0.54715104318294 0.49823761583965 35.453 30 Cl 0.74154296934248 0.86430820593425 0.30590920340164 35.453 31 Cl 0.52499378837592 0.69068652493186 0.12896009614901 35.453 32 Cl 0.47500621162408 0.30931347506814 0.87103990385099 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.962681320000421 0.000000000000000 0.000000000000000 b 0.000000000000000 13.926058460000004 0.000000000000000 c -0.057226014959107 0.000000000000000 12.969950827315428 Atomic positions (fractional): 1 K 0.00025689239299 0.21578381732799 0.66166167369654 39.098 > 1 2 K 0.50025689239299 0.21578381732799 0.66166167369654 39.098 > 1 3 K 0.00025689239299 0.71578381732799 0.66166167369654 39.098 > 1 4 K 0.50025689239299 0.71578381732799 0.66166167369654 39.098 > 1 5 K 0.49974310760701 0.46578381732799 0.83833832630346 39.098 > 5 6 K 0.99974310760701 0.46578381732799 0.83833832630346 39.098 > 5 7 K 0.49974310760701 0.96578381732799 0.83833832630346 39.098 > 5 8 K 0.99974310760701 0.96578381732799 0.83833832630346 39.098 > 5 9 K 0.49974310760701 0.28421618267201 0.33833832630346 39.098 > 9 10 K 0.99974310760701 0.28421618267201 0.33833832630346 39.098 > 9 11 K 0.49974310760701 0.78421618267201 0.33833832630346 39.098 > 9 12 K 0.99974310760701 0.78421618267201 0.33833832630346 39.098 > 9 13 K 0.00025689239299 0.03421618267201 0.16166167369654 39.098 > 13 14 K 0.50025689239299 0.03421618267201 0.16166167369654 39.098 > 13 15 K 0.00025689239299 0.53421618267201 0.16166167369654 39.098 > 13 16 K 0.50025689239299 0.53421618267201 0.16166167369654 39.098 > 13 17 Sm 0.35397118838480 0.01653422070341 0.49970852818646 150.360 > 17 18 Sm 0.85397118838480 0.01653422070341 0.49970852818646 150.360 > 17 19 Sm 0.35397118838480 0.51653422070341 0.49970852818646 150.360 > 17 20 Sm 0.85397118838480 0.51653422070341 0.49970852818646 150.360 > 17 21 Sm 0.14602881161520 0.48346577929659 0.50029147181354 150.360 > 21 22 Sm 0.64602881161520 0.48346577929659 0.50029147181354 150.360 > 21 23 Sm 0.14602881161520 0.98346577929659 0.50029147181354 150.360 > 21 24 Sm 0.64602881161520 0.98346577929659 0.50029147181354 150.360 > 21 25 Sm 0.25338992692287 0.29660107204285 0.33600565825982 150.360 > 25 26 Sm 0.75338992692287 0.29660107204285 0.33600565825982 150.360 > 25 27 Sm 0.25338992692287 0.79660107204285 0.33600565825982 150.360 > 25 28 Sm 0.75338992692287 0.79660107204285 0.33600565825982 150.360 > 25 29 Sm 0.14602881161520 0.26653422070341 0.00029147181354 150.360 > 29 30 Sm 0.64602881161520 0.26653422070341 0.00029147181354 150.360 > 29 31 Sm 0.14602881161520 0.76653422070341 0.00029147181354 150.360 > 29 32 Sm 0.64602881161520 0.76653422070341 0.00029147181354 150.360 > 29 33 Sm 0.24661007307713 0.04660107204285 0.16399434174018 150.360 > 33 34 Sm 0.74661007307713 0.04660107204285 0.16399434174018 150.360 > 33 35 Sm 0.24661007307713 0.54660107204285 0.16399434174018 150.360 > 33 36 Sm 0.74661007307713 0.54660107204285 0.16399434174018 150.360 > 33 37 Sm 0.35397118838480 0.23346577929659 0.99970852818646 150.360 > 37 38 Sm 0.85397118838480 0.23346577929659 0.99970852818646 150.360 > 37 39 Sm 0.35397118838480 0.73346577929659 0.99970852818646 150.360 > 37 40 Sm 0.85397118838480 0.73346577929659 0.99970852818646 150.360 > 37 41 Sm 0.25338992692287 0.45339892795715 0.83600565825982 150.360 > 41 42 Sm 0.75338992692287 0.45339892795715 0.83600565825982 150.360 > 41 43 Sm 0.25338992692287 0.95339892795715 0.83600565825982 150.360 > 41 44 Sm 0.75338992692287 0.95339892795715 0.83600565825982 150.360 > 41 45 Sm 0.24661007307713 0.20339892795715 0.66399434174018 150.360 > 45 46 Sm 0.74661007307713 0.20339892795715 0.66399434174018 150.360 > 45 47 Sm 0.24661007307713 0.70339892795715 0.66399434174018 150.360 > 45 48 Sm 0.74661007307713 0.70339892795715 0.66399434174018 150.360 > 45 49 Cl 0.01134680042574 0.08770381119915 0.42493000729774 35.453 > 49 50 Cl 0.51134680042574 0.08770381119915 0.42493000729774 35.453 > 49 51 Cl 0.01134680042574 0.58770381119915 0.42493000729774 35.453 > 49 52 Cl 0.51134680042574 0.58770381119915 0.42493000729774 35.453 > 49 53 Cl 0.48865319957426 0.41229618880085 0.57506999270226 35.453 > 53 54 Cl 0.98865319957426 0.41229618880085 0.57506999270226 35.453 > 53 55 Cl 0.48865319957426 0.91229618880085 0.57506999270226 35.453 > 53 56 Cl 0.98865319957426 0.91229618880085 0.57506999270226 35.453 > 53 57 Cl 0.14656227279438 0.47642447840853 0.99823761583965 35.453 > 57 58 Cl 0.64656227279438 0.47642447840853 0.99823761583965 35.453 > 57 59 Cl 0.14656227279438 0.97642447840853 0.99823761583965 35.453 > 57 60 Cl 0.64656227279438 0.97642447840853 0.99823761583965 35.453 > 57 61 Cl 0.13205372843983 0.42384103021992 0.28925957957417 35.453 > 61 62 Cl 0.63205372843983 0.42384103021992 0.28925957957417 35.453 > 61 63 Cl 0.13205372843983 0.92384103021992 0.28925957957417 35.453 > 61 64 Cl 0.63205372843983 0.92384103021992 0.28925957957417 35.453 > 61 65 Cl 0.36794627156017 0.17384103021992 0.21074042042583 35.453 > 65 66 Cl 0.86794627156017 0.17384103021992 0.21074042042583 35.453 > 65 67 Cl 0.36794627156017 0.67384103021992 0.21074042042583 35.453 > 65 68 Cl 0.86794627156017 0.67384103021992 0.21074042042583 35.453 > 65 69 Cl 0.48865319957426 0.33770381119915 0.07506999270226 35.453 > 69 70 Cl 0.98865319957426 0.33770381119915 0.07506999270226 35.453 > 69 71 Cl 0.48865319957426 0.83770381119915 0.07506999270226 35.453 > 69 72 Cl 0.98865319957426 0.83770381119915 0.07506999270226 35.453 > 69 73 Cl 0.35343772720562 0.02357552159147 0.00176238416035 35.453 > 73 74 Cl 0.85343772720562 0.02357552159147 0.00176238416035 35.453 > 73 75 Cl 0.35343772720562 0.52357552159147 0.00176238416035 35.453 > 73 76 Cl 0.85343772720562 0.52357552159147 0.00176238416035 35.453 > 73 77 Cl 0.26249689418796 0.40465673753407 0.62896009614901 35.453 > 77 78 Cl 0.76249689418796 0.40465673753407 0.62896009614901 35.453 > 77 79 Cl 0.26249689418796 0.90465673753407 0.62896009614901 35.453 > 77 80 Cl 0.76249689418796 0.90465673753407 0.62896009614901 35.453 > 77 81 Cl 0.36794627156017 0.07615896978008 0.71074042042583 35.453 > 81 82 Cl 0.86794627156017 0.07615896978008 0.71074042042583 35.453 > 81 83 Cl 0.36794627156017 0.57615896978008 0.71074042042583 35.453 > 81 84 Cl 0.86794627156017 0.57615896978008 0.71074042042583 35.453 > 81 85 Cl 0.35343772720562 0.22642447840853 0.50176238416035 35.453 > 85 86 Cl 0.85343772720562 0.22642447840853 0.50176238416035 35.453 > 85 87 Cl 0.35343772720562 0.72642447840853 0.50176238416035 35.453 > 85 88 Cl 0.85343772720562 0.72642447840853 0.50176238416035 35.453 > 85 89 Cl 0.12922851532876 0.06784589703288 0.69409079659836 35.453 > 89 90 Cl 0.62922851532876 0.06784589703288 0.69409079659836 35.453 > 89 91 Cl 0.12922851532876 0.56784589703288 0.69409079659836 35.453 > 89 92 Cl 0.62922851532876 0.56784589703288 0.69409079659836 35.453 > 89 93 Cl 0.12922851532876 0.18215410296712 0.19409079659836 35.453 > 93 94 Cl 0.62922851532876 0.18215410296712 0.19409079659836 35.453 > 93 95 Cl 0.12922851532876 0.68215410296712 0.19409079659836 35.453 > 93 96 Cl 0.62922851532876 0.68215410296712 0.19409079659836 35.453 > 93 97 Cl 0.37077148467124 0.31784589703288 0.80590920340164 35.453 > 97 98 Cl 0.87077148467124 0.31784589703288 0.80590920340164 35.453 > 97 99 Cl 0.37077148467124 0.81784589703288 0.80590920340164 35.453 > 97 100 Cl 0.87077148467124 0.81784589703288 0.80590920340164 35.453 > 97 101 Cl 0.13205372843983 0.32615896978008 0.78925957957417 35.453 > 101 102 Cl 0.63205372843983 0.32615896978008 0.78925957957417 35.453 > 101 103 Cl 0.13205372843983 0.82615896978008 0.78925957957417 35.453 > 101 104 Cl 0.63205372843983 0.82615896978008 0.78925957957417 35.453 > 101 105 Cl 0.23750310581204 0.09534326246593 0.37103990385099 35.453 > 105 106 Cl 0.73750310581204 0.09534326246593 0.37103990385099 35.453 > 105 107 Cl 0.23750310581204 0.59534326246593 0.37103990385099 35.453 > 105 108 Cl 0.73750310581204 0.59534326246593 0.37103990385099 35.453 > 105 109 Cl 0.01134680042574 0.16229618880085 0.92493000729774 35.453 > 109 110 Cl 0.51134680042574 0.16229618880085 0.92493000729774 35.453 > 109 111 Cl 0.01134680042574 0.66229618880085 0.92493000729774 35.453 > 109 112 Cl 0.51134680042574 0.66229618880085 0.92493000729774 35.453 > 109 113 Cl 0.14656227279438 0.27357552159147 0.49823761583965 35.453 > 113 114 Cl 0.64656227279438 0.27357552159147 0.49823761583965 35.453 > 113 115 Cl 0.14656227279438 0.77357552159147 0.49823761583965 35.453 > 113 116 Cl 0.64656227279438 0.77357552159147 0.49823761583965 35.453 > 113 117 Cl 0.37077148467124 0.43215410296712 0.30590920340164 35.453 > 117 118 Cl 0.87077148467124 0.43215410296712 0.30590920340164 35.453 > 117 119 Cl 0.37077148467124 0.93215410296712 0.30590920340164 35.453 > 117 120 Cl 0.87077148467124 0.93215410296712 0.30590920340164 35.453 > 117 121 Cl 0.26249689418796 0.34534326246593 0.12896009614901 35.453 > 121 122 Cl 0.76249689418796 0.34534326246593 0.12896009614901 35.453 > 121 123 Cl 0.26249689418796 0.84534326246593 0.12896009614901 35.453 > 121 124 Cl 0.76249689418796 0.84534326246593 0.12896009614901 35.453 > 121 125 Cl 0.23750310581204 0.15465673753407 0.87103990385099 35.453 > 125 126 Cl 0.73750310581204 0.15465673753407 0.87103990385099 35.453 > 125 127 Cl 0.23750310581204 0.65465673753407 0.87103990385099 35.453 > 125 128 Cl 0.73750310581204 0.65465673753407 0.87103990385099 35.453 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0525169 0.0000000 0.0026426 0.0000000 10.1868162 0.0000000 0.0026498 0.0000000 7.7676692 -------------------------- Born effective charges -------------------------- 1 K 1.7311751 0.0385021 0.0335139 0.0825933 1.2895420 -0.1312973 0.0312200 -0.0236539 1.2283272 2 K 1.7311751 -0.0385021 0.0335139 -0.0825933 1.2895420 0.1312973 0.0312200 0.0236539 1.2283272 3 K 1.7311751 0.0385021 0.0335139 0.0825933 1.2895420 -0.1312973 0.0312200 -0.0236539 1.2283272 4 K 1.7311751 -0.0385021 0.0335139 -0.0825933 1.2895420 0.1312973 0.0312200 0.0236539 1.2283272 5 Sm 2.6082590 -0.1710994 -0.0982372 0.1906332 1.4663136 -0.8601279 0.1304155 0.0844650 1.9855584 6 Sm 2.6082590 -0.1710994 -0.0982372 0.1906332 1.4663136 -0.8601279 0.1304155 0.0844650 1.9855584 7 Sm 1.2409450 -0.0415338 0.0215613 -0.2794714 2.8699862 -1.2612663 -0.0822432 -2.0185368 2.5043671 8 Sm 2.6082590 0.1710994 -0.0982372 -0.1906332 1.4663136 0.8601279 0.1304155 -0.0844650 1.9855584 9 Sm 1.2409450 0.0415338 0.0215613 0.2794714 2.8699862 1.2612663 -0.0822432 2.0185368 2.5043671 10 Sm 2.6082590 0.1710994 -0.0982372 -0.1906332 1.4663136 0.8601279 0.1304155 -0.0844650 1.9855584 11 Sm 1.2409450 0.0415338 0.0215613 0.2794714 2.8699862 1.2612663 -0.0822432 2.0185368 2.5043671 12 Sm 1.2409450 -0.0415338 0.0215613 -0.2794714 2.8699862 -1.2612663 -0.0822432 -2.0185368 2.5043671 13 Cl -2.3400103 0.2367354 -0.0810245 -0.0334609 -0.9669142 0.4407430 -0.1339683 0.1185593 -0.7866889 14 Cl -2.3400103 0.2367354 -0.0810245 -0.0334609 -0.9669142 0.4407430 -0.1339683 0.1185593 -0.7866889 15 Cl -0.8643950 0.0586368 0.0783520 -0.1602618 -1.3746285 -0.8822132 -0.0171812 -0.4496052 -1.1875604 16 Cl -0.9195658 0.1386047 -0.0911616 -0.4761912 -1.0393802 0.5418273 0.4591634 0.3219725 -1.4058217 17 Cl -0.9195658 -0.1386047 -0.0911616 0.4761912 -1.0393802 -0.5418273 0.4591634 -0.3219725 -1.4058217 18 Cl -2.3400103 -0.2367354 -0.0810245 0.0334609 -0.9669142 -0.4407430 -0.1339683 -0.1185593 -0.7866889 19 Cl -0.8643950 0.0586368 0.0783520 -0.1602618 -1.3746285 -0.8822132 -0.0171812 -0.4496052 -1.1875604 20 Cl -0.5283421 -0.0724535 -0.0335855 -0.5423410 -1.3322905 0.4761753 0.0891013 -0.2608948 -1.1238531 21 Cl -0.9195658 0.1386047 -0.0911616 -0.4761912 -1.0393802 0.5418273 0.4591634 0.3219725 -1.4058217 22 Cl -0.8643950 -0.0586368 0.0783520 0.1602618 -1.3746285 0.8822132 -0.0171812 0.4496052 -1.1875604 23 Cl -0.9280659 -0.0891676 0.1705815 0.2331531 -0.9126282 0.4121554 -0.4765075 0.1590835 -1.2143287 24 Cl -0.9280659 0.0891676 0.1705815 -0.2331531 -0.9126282 -0.4121554 -0.4765075 -0.1590835 -1.2143287 25 Cl -0.9280659 0.0891676 0.1705815 -0.2331531 -0.9126282 -0.4121554 -0.4765075 -0.1590835 -1.2143287 26 Cl -0.9195658 -0.1386047 -0.0911616 0.4761912 -1.0393802 -0.5418273 0.4591634 -0.3219725 -1.4058217 27 Cl -0.5283421 -0.0724535 -0.0335855 -0.5423410 -1.3322905 0.4761753 0.0891013 -0.2608948 -1.1238531 28 Cl -2.3400103 -0.2367354 -0.0810245 0.0334609 -0.9669142 -0.4407430 -0.1339683 -0.1185593 -0.7866889 29 Cl -0.8643950 -0.0586368 0.0783520 0.1602618 -1.3746285 0.8822132 -0.0171812 0.4496052 -1.1875604 30 Cl -0.9280659 -0.0891676 0.1705815 0.2331531 -0.9126282 0.4121554 -0.4765075 0.1590835 -1.2143287 31 Cl -0.5283421 0.0724535 -0.0335855 0.5423410 -1.3322905 -0.4761753 0.0891013 0.2608948 -1.1238531 32 Cl -0.5283421 0.0724535 -0.0335855 0.5423410 -1.3322905 -0.4761753 0.0891013 0.2608948 -1.1238531 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 7 4 ] 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: 0.45, Number of G-points: 299, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.850 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.452 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.210 ( 0.000 0.000 0.000) 0.000 5.230 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 5.503 ( 0.000 0.000 0.000) 0.000 5.539 ( 0.000 0.000 0.000) 0.000 5.562 ( 0.000 0.000 0.000) 0.000 5.582 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 5.916 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.078 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.164 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.187 ( 0.000 0.000 0.000) 0.000 6.233 ( 0.000 0.000 0.000) 0.000 6.258 ( 0.000 0.000 0.000) 0.000 6.324 ( 0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 6.644 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.777 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 7.080 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 7.599 ( 0.000 0.000 0.000) 0.000 7.616 ( 0.000 0.000 0.000) 0.000 7.969 ( 0.000 0.000 0.000) 0.000 7.993 ( 0.000 0.000 0.000) 0.000 8.011 ( 0.000 0.000 0.000) 0.000 8.012 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 18.357 0.000 1.337) 18.405 0.453 ( 22.320 0.000 -2.225) 22.430 0.711 ( 32.301 0.000 -1.987) 32.362 0.902 ( 7.071 0.000 3.878) 8.064 1.368 ( -13.993 0.000 -8.267) 16.252 1.490 ( -1.510 0.000 9.954) 10.067 1.560 ( 1.310 0.000 -0.528) 1.412 1.652 ( 0.732 0.000 2.020) 2.148 1.691 ( -1.782 0.000 -3.129) 3.601 1.933 ( 1.925 0.000 -3.697) 4.168 1.940 ( -3.536 0.000 2.950) 4.605 2.037 ( -0.144 0.000 -1.353) 1.360 2.134 ( 6.137 0.000 -1.871) 6.416 2.152 ( 0.879 0.000 0.902) 1.259 2.194 ( 1.710 0.000 4.082) 4.426 2.230 ( 3.109 0.000 2.083) 3.742 2.320 ( 4.177 0.000 -1.211) 4.349 2.439 ( -7.283 0.000 0.303) 7.290 2.452 ( 0.843 0.000 0.684) 1.086 2.536 ( -1.937 0.000 -2.778) 3.387 2.552 ( -4.600 0.000 0.080) 4.601 2.558 ( -5.193 0.000 -3.747) 6.403 2.703 ( -1.973 0.000 0.232) 1.987 2.710 ( 5.032 0.000 2.428) 5.587 2.781 ( 1.178 0.000 1.154) 1.649 2.852 ( 4.563 0.000 1.227) 4.725 2.933 ( 0.552 0.000 0.324) 0.640 3.021 ( -3.730 0.000 -2.021) 4.243 3.078 ( 4.237 0.000 -0.939) 4.340 3.127 ( 1.199 0.000 5.978) 6.097 3.144 ( 3.981 0.000 -2.854) 4.898 3.188 ( 0.970 0.000 -2.036) 2.255 3.280 ( -2.043 0.000 0.097) 2.045 3.282 ( 2.970 0.000 -2.109) 3.643 3.403 ( -2.850 0.000 -2.936) 4.092 3.482 ( -1.127 0.000 0.279) 1.161 3.497 ( -1.023 0.000 2.856) 3.034 3.510 ( -2.709 0.000 -0.254) 2.721 3.743 ( -3.348 0.000 -2.659) 4.275 3.758 ( -0.106 0.000 -0.827) 0.834 3.797 ( -2.352 0.000 1.508) 2.794 3.846 ( 2.201 0.000 0.830) 2.352 3.950 ( -7.183 0.000 -0.831) 7.231 4.130 ( 0.604 0.000 10.712) 10.729 4.339 ( 2.902 0.000 0.424) 2.933 4.415 ( -6.997 0.000 0.342) 7.006 4.483 ( -3.730 0.000 -3.950) 5.433 4.521 ( 1.085 0.000 0.269) 1.118 4.558 ( -1.564 0.000 0.366) 1.606 4.561 ( -2.416 0.000 1.426) 2.805 4.627 ( -3.512 0.000 -1.950) 4.017 4.628 ( -0.242 0.000 5.711) 5.716 4.805 ( 4.566 0.000 4.414) 6.350 4.808 ( -3.066 0.000 -2.380) 3.881 4.901 ( 4.739 0.000 0.054) 4.739 4.919 ( -0.360 0.000 -16.314) 16.318 5.176 ( -1.861 0.000 0.991) 2.108 5.234 ( 0.241 0.000 -2.064) 2.078 5.266 ( 3.019 0.000 1.393) 3.325 5.294 ( -1.510 0.000 -0.275) 1.535 5.370 ( 1.575 0.000 -3.179) 3.548 5.398 ( -0.729 0.000 0.427) 0.845 5.459 ( 1.051 0.000 -0.933) 1.405 5.461 ( -2.708 0.000 1.053) 2.905 5.535 ( -3.386 0.000 -0.485) 3.420 5.541 ( -0.213 0.000 -2.171) 2.181 5.568 ( 0.804 0.000 1.723) 1.901 5.683 ( -0.319 0.000 5.166) 5.176 5.821 ( -4.497 0.000 0.851) 4.577 5.822 ( -1.190 0.000 -0.254) 1.217 5.846 ( 1.878 0.000 12.062) 12.207 5.982 ( -0.547 0.000 -1.766) 1.849 6.014 ( 4.170 0.000 -3.620) 5.522 6.051 ( -2.177 0.000 1.684) 2.752 6.100 ( -2.174 0.000 -0.349) 2.202 6.138 ( 1.708 0.000 2.272) 2.843 6.195 ( -0.109 0.000 1.415) 1.420 6.235 ( -0.469 0.000 -1.584) 1.652 6.249 ( 1.212 0.000 -0.051) 1.213 6.292 ( 2.395 0.000 3.991) 4.654 6.413 ( 2.839 0.000 1.837) 3.382 6.469 ( -0.286 0.000 -6.731) 6.737 6.618 ( 1.096 0.000 -0.114) 1.102 6.738 ( -0.198 0.000 -0.544) 0.579 6.774 ( -0.325 0.000 0.791) 0.855 6.859 ( -2.043 0.000 -3.060) 3.679 7.056 ( 0.072 0.000 0.256) 0.266 7.095 ( 1.262 0.000 -0.810) 1.500 7.500 ( -0.198 0.000 0.138) 0.242 7.511 ( -0.246 0.000 -0.271) 0.365 7.598 ( -0.116 0.000 0.140) 0.182 7.617 ( 0.085 0.000 0.028) 0.090 7.969 ( -0.058 0.000 -0.124) 0.137 7.991 ( -0.219 0.000 0.630) 0.667 8.006 ( -0.496 0.000 -1.603) 1.678 8.007 ( -0.399 0.000 1.561) 1.612 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 11.560 0.000 0.079) 11.560 0.845 ( 15.752 0.000 -3.050) 16.045 0.987 ( 8.361 0.000 -1.224) 8.450 1.099 ( -10.629 0.000 -1.806) 10.782 1.366 ( 24.868 0.000 6.614) 25.733 1.505 ( 2.806 0.000 5.046) 5.774 1.522 ( -4.372 0.000 1.332) 4.570 1.650 ( -1.228 0.000 0.585) 1.360 1.719 ( 4.634 0.000 -7.415) 8.744 1.873 ( -3.206 0.000 -0.647) 3.271 1.963 ( 0.502 0.000 -3.400) 3.437 1.985 ( -2.907 0.000 -1.786) 3.412 2.111 ( -4.171 0.000 6.137) 7.420 2.172 ( -6.119 0.000 1.876) 6.401 2.231 ( 1.317 0.000 4.287) 4.485 2.241 ( 0.067 0.000 -0.105) 0.125 2.309 ( -5.546 0.000 -2.311) 6.008 2.433 ( -0.903 0.000 3.487) 3.602 2.447 ( -2.673 0.000 0.371) 2.699 2.467 ( 8.104 0.000 -5.712) 9.915 2.539 ( 0.026 0.000 -5.812) 5.812 2.574 ( 8.748 0.000 0.017) 8.748 2.714 ( 1.344 0.000 2.929) 3.223 2.738 ( -1.804 0.000 1.653) 2.447 2.823 ( 2.054 0.000 -0.007) 2.054 2.912 ( -2.795 0.000 -2.562) 3.791 2.979 ( 3.816 0.000 0.732) 3.886 2.992 ( 5.097 0.000 1.261) 5.250 3.118 ( -5.645 0.000 0.915) 5.719 3.141 ( 0.063 0.000 2.680) 2.681 3.165 ( 1.459 0.000 -0.526) 1.551 3.196 ( -0.522 0.000 0.600) 0.795 3.284 ( 1.539 0.000 -3.125) 3.484 3.287 ( -2.919 0.000 -0.546) 2.970 3.343 ( 0.729 0.000 -4.103) 4.168 3.418 ( -4.100 0.000 -1.958) 4.543 3.479 ( -0.859 0.000 3.497) 3.601 3.517 ( 2.547 0.000 1.169) 2.803 3.686 ( -3.258 0.000 1.358) 3.530 3.705 ( -5.671 0.000 -2.660) 6.264 3.744 ( -1.876 0.000 -1.178) 2.215 3.839 ( -1.945 0.000 -2.990) 3.567 3.876 ( 0.204 0.000 3.993) 3.999 4.136 ( -0.110 0.000 3.683) 3.684 4.280 ( -5.768 0.000 0.901) 5.838 4.379 ( -0.095 0.000 0.730) 0.736 4.424 ( -1.231 0.000 -2.593) 2.870 4.508 ( -2.356 0.000 2.980) 3.799 4.538 ( -0.793 0.000 -3.742) 3.825 4.540 ( 1.027 0.000 1.661) 1.953 4.563 ( -1.457 0.000 0.580) 1.568 4.638 ( 0.482 0.000 3.494) 3.527 4.728 ( -4.404 0.000 -3.234) 5.464 4.872 ( 2.101 0.000 6.112) 6.463 4.910 ( -0.395 0.000 -10.156) 10.164 4.994 ( 3.796 0.000 0.309) 3.809 5.154 ( -0.248 0.000 0.425) 0.492 5.230 ( -0.488 0.000 -0.019) 0.489 5.258 ( -1.674 0.000 -0.304) 1.701 5.321 ( 1.938 0.000 2.157) 2.900 5.380 ( -1.323 0.000 -0.126) 1.329 5.401 ( 1.210 0.000 -3.181) 3.403 5.414 ( -1.148 0.000 -0.512) 1.257 5.467 ( -1.123 0.000 -1.117) 1.584 5.499 ( 0.845 0.000 0.274) 0.888 5.535 ( -0.259 0.000 -0.824) 0.864 5.590 ( 1.222 0.000 1.649) 2.053 5.659 ( -1.877 0.000 2.931) 3.481 5.739 ( -3.614 0.000 -0.081) 3.615 5.797 ( -1.053 0.000 -0.267) 1.086 5.894 ( 2.708 0.000 4.851) 5.555 5.962 ( -0.951 0.000 -0.675) 1.166 6.004 ( -1.927 0.000 0.548) 2.003 6.035 ( -3.350 0.000 -0.665) 3.415 6.096 ( 3.272 0.000 -4.089) 5.237 6.180 ( -0.783 0.000 1.659) 1.835 6.198 ( 2.975 0.000 1.426) 3.300 6.248 ( 0.897 0.000 -0.010) 0.897 6.258 ( -0.048 0.000 0.087) 0.100 6.350 ( 3.075 0.000 1.579) 3.457 6.452 ( 1.106 0.000 1.221) 1.648 6.456 ( -1.131 0.000 -3.631) 3.803 6.649 ( 1.750 0.000 0.149) 1.756 6.731 ( -0.415 0.000 -0.740) 0.849 6.769 ( -0.046 0.000 1.551) 1.552 6.815 ( -2.140 0.000 -1.534) 2.633 7.056 ( -0.037 0.000 0.323) 0.325 7.119 ( 1.008 0.000 -0.620) 1.183 7.496 ( -0.173 0.000 0.132) 0.217 7.507 ( -0.162 0.000 -0.307) 0.347 7.595 ( -0.178 0.000 0.159) 0.238 7.619 ( 0.078 0.000 0.030) 0.084 7.968 ( -0.054 0.000 -0.153) 0.162 7.986 ( -0.223 0.000 0.293) 0.368 7.995 ( -0.505 0.000 -0.623) 0.803 7.999 ( -0.394 0.000 0.583) 0.704 ======================= Grid point 3 (4/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 0.000 -0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 -0.000) 0.000 1.114 ( 0.000 0.000 -0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.570 ( -0.000 0.000 -0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 -0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.818 ( -0.000 0.000 -0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.997 ( -0.000 0.000 -0.000) 0.000 2.053 ( 0.000 0.000 -0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 -0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 -0.000) 0.000 2.633 ( 0.000 0.000 -0.000) 0.000 2.653 ( -0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 -0.000) 0.000 2.721 ( 0.000 0.000 -0.000) 0.000 2.841 ( 0.000 0.000 -0.000) 0.000 2.868 ( -0.000 0.000 -0.000) 0.000 2.989 ( 0.000 0.000 -0.000) 0.000 3.057 ( 0.000 0.000 -0.000) 0.000 3.090 ( 0.000 0.000 -0.000) 0.000 3.127 ( 0.000 0.000 -0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 -0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 -0.000) 0.000 3.362 ( 0.000 0.000 -0.000) 0.000 3.412 ( 0.000 0.000 -0.000) 0.000 3.446 ( -0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 -0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 -0.000) 0.000 3.844 ( -0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 -0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 -0.000) 0.000 4.366 ( 0.000 0.000 -0.000) 0.000 4.417 ( 0.000 0.000 -0.000) 0.000 4.486 ( 0.000 0.000 -0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 -0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.894 ( -0.000 0.000 -0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 -0.000) 0.000 5.156 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.242 ( 0.000 0.000 0.000) 0.000 5.331 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 -0.000) 0.000 5.411 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 -0.000) 0.000 5.452 ( 0.000 0.000 -0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.532 ( 0.000 0.000 -0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 0.000 -0.000) 0.000 5.786 ( 0.000 0.000 -0.000) 0.000 5.935 ( 0.000 0.000 -0.000) 0.000 5.952 ( 0.000 0.000 -0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 5.988 ( 0.000 0.000 -0.000) 0.000 6.130 ( 0.000 0.000 -0.000) 0.000 6.172 ( -0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.258 ( 0.000 0.000 -0.000) 0.000 6.395 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 -0.000) 0.000 6.462 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 -0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.786 ( -0.000 0.000 -0.000) 0.000 7.056 ( 0.000 0.000 0.000) 0.000 7.129 ( 0.000 0.000 -0.000) 0.000 7.494 ( 0.000 0.000 0.000) 0.000 7.505 ( 0.000 0.000 -0.000) 0.000 7.593 ( 0.000 0.000 0.000) 0.000 7.620 ( 0.000 0.000 -0.000) 0.000 7.967 ( 0.000 0.000 -0.000) 0.000 7.984 ( 0.000 0.000 0.000) 0.000 7.989 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 0.000 20.983 0.000) 20.983 0.481 ( 0.000 23.067 0.000) 23.067 0.790 ( 0.000 36.641 0.000) 36.641 0.970 ( 0.000 10.740 0.000) 10.740 1.531 ( 0.000 2.189 0.000) 2.189 1.531 ( 0.000 -3.655 0.000) 3.655 1.573 ( 0.000 3.367 0.000) 3.367 1.654 ( 0.000 7.020 0.000) 7.020 1.846 ( 0.000 -6.019 0.000) 6.019 1.858 ( 0.000 7.792 0.000) 7.792 1.887 ( 0.000 -6.517 0.000) 6.517 1.969 ( 0.000 -4.303 0.000) 4.303 1.989 ( 0.000 -5.152 0.000) 5.152 2.125 ( 0.000 -1.975 0.000) 1.975 2.148 ( 0.000 -1.620 0.000) 1.620 2.273 ( 0.000 1.558 0.000) 1.558 2.285 ( 0.000 1.378 0.000) 1.378 2.414 ( 0.000 -5.301 0.000) 5.301 2.442 ( 0.000 -5.413 0.000) 5.413 2.519 ( 0.000 -1.807 0.000) 1.807 2.599 ( 0.000 2.235 0.000) 2.235 2.662 ( 0.000 -0.942 0.000) 0.942 2.675 ( 0.000 1.753 0.000) 1.753 2.729 ( 0.000 -2.008 0.000) 2.008 2.773 ( 0.000 0.368 0.000) 0.368 2.815 ( 0.000 -0.852 0.000) 0.852 2.826 ( 0.000 -7.362 0.000) 7.362 2.985 ( 0.000 -1.332 0.000) 1.332 3.052 ( 0.000 0.735 0.000) 0.735 3.099 ( 0.000 -4.923 0.000) 4.923 3.129 ( 0.000 1.822 0.000) 1.822 3.153 ( 0.000 -6.633 0.000) 6.633 3.222 ( 0.000 2.770 0.000) 2.770 3.407 ( 0.000 2.959 0.000) 2.959 3.450 ( 0.000 5.564 0.000) 5.564 3.455 ( 0.000 -3.969 0.000) 3.969 3.508 ( 0.000 -1.842 0.000) 1.842 3.541 ( 0.000 4.169 0.000) 4.169 3.653 ( 0.000 -5.357 0.000) 5.357 3.721 ( 0.000 -4.317 0.000) 4.317 3.781 ( 0.000 2.964 0.000) 2.964 3.896 ( 0.000 -2.427 0.000) 2.427 3.923 ( 0.000 2.933 0.000) 2.933 4.020 ( 0.000 -1.200 0.000) 1.200 4.410 ( 0.000 -3.137 0.000) 3.137 4.433 ( 0.000 -2.578 0.000) 2.578 4.454 ( 0.000 -2.314 0.000) 2.314 4.497 ( 0.000 0.161 0.000) 0.161 4.550 ( 0.000 0.874 0.000) 0.874 4.618 ( 0.000 2.755 0.000) 2.755 4.650 ( 0.000 -2.122 0.000) 2.122 4.678 ( 0.000 -1.662 0.000) 1.662 4.732 ( 0.000 2.343 0.000) 2.343 4.743 ( 0.000 7.112 0.000) 7.112 4.823 ( 0.000 -1.335 0.000) 1.335 4.961 ( 0.000 2.365 0.000) 2.365 5.064 ( 0.000 6.454 0.000) 6.454 5.151 ( 0.000 -1.474 0.000) 1.474 5.278 ( 0.000 -0.343 0.000) 0.343 5.341 ( 0.000 -0.859 0.000) 0.859 5.396 ( 0.000 -4.734 0.000) 4.734 5.428 ( 0.000 3.164 0.000) 3.164 5.455 ( 0.000 -2.839 0.000) 2.839 5.495 ( 0.000 -2.834 0.000) 2.834 5.502 ( 0.000 3.003 0.000) 3.003 5.534 ( 0.000 -0.829 0.000) 0.829 5.575 ( 0.000 4.266 0.000) 4.266 5.625 ( 0.000 3.305 0.000) 3.305 5.761 ( 0.000 -0.588 0.000) 0.588 5.837 ( 0.000 0.412 0.000) 0.412 5.880 ( 0.000 -3.917 0.000) 3.917 5.932 ( 0.000 -5.074 0.000) 5.074 5.971 ( 0.000 -1.866 0.000) 1.866 6.067 ( 0.000 -0.999 0.000) 0.999 6.127 ( 0.000 2.696 0.000) 2.696 6.130 ( 0.000 -1.771 0.000) 1.771 6.182 ( 0.000 1.407 0.000) 1.407 6.203 ( 0.000 0.642 0.000) 0.642 6.245 ( 0.000 1.393 0.000) 1.393 6.346 ( 0.000 2.053 0.000) 2.053 6.363 ( 0.000 1.026 0.000) 1.026 6.397 ( 0.000 3.938 0.000) 3.938 6.597 ( 0.000 -1.536 0.000) 1.536 6.629 ( 0.000 -1.034 0.000) 1.034 6.726 ( 0.000 -1.084 0.000) 1.084 6.778 ( 0.000 -0.437 0.000) 0.437 7.065 ( 0.000 0.839 0.000) 0.839 7.088 ( 0.000 0.657 0.000) 0.657 7.491 ( 0.000 -0.767 0.000) 0.767 7.513 ( 0.000 0.050 0.000) 0.050 7.605 ( 0.000 -1.004 0.000) 1.004 7.669 ( 0.000 -1.641 0.000) 1.641 7.967 ( 0.000 -0.196 0.000) 0.196 7.989 ( 0.000 -0.594 0.000) 0.594 8.003 ( 0.000 -0.555 0.000) 0.555 8.058 ( 0.000 -1.682 0.000) 1.682 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.17 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 11.749 13.911 -0.491) 18.215 0.584 ( 11.819 15.345 2.112) 19.484 0.995 ( 4.293 12.475 -2.165) 13.369 1.095 ( 20.268 22.666 1.404) 30.439 1.443 ( -8.084 5.233 -9.273) 13.369 1.479 ( -5.038 0.268 7.602) 9.124 1.589 ( 0.559 2.985 0.643) 3.104 1.638 ( 2.692 2.843 3.845) 5.488 1.760 ( -3.525 -0.134 -0.795) 3.616 1.896 ( -1.827 -0.611 2.525) 3.176 1.938 ( 2.174 0.237 -3.227) 3.898 1.992 ( 1.941 -4.537 -1.170) 5.071 2.044 ( 5.014 -5.594 -1.981) 7.769 2.108 ( -0.883 -4.013 1.467) 4.363 2.213 ( 4.621 -0.660 0.896) 4.753 2.256 ( -0.985 0.931 1.806) 2.258 2.317 ( 0.672 -0.160 -1.207) 1.391 2.395 ( 0.590 -4.864 0.217) 4.905 2.460 ( 0.381 -2.053 1.708) 2.697 2.511 ( -6.524 -0.837 -0.992) 6.652 2.537 ( 0.355 -0.065 -1.819) 1.854 2.558 ( -4.741 0.071 -1.417) 4.948 2.655 ( -0.812 -2.647 2.037) 3.438 2.703 ( -2.093 -1.467 -0.840) 2.691 2.812 ( 3.919 1.534 2.369) 4.829 2.830 ( 1.871 -1.759 0.986) 2.751 2.896 ( 3.442 -2.496 -0.444) 4.275 3.036 ( -2.859 -1.873 -0.255) 3.427 3.056 ( 4.244 -1.520 -1.596) 4.782 3.097 ( 0.510 0.313 5.446) 5.479 3.119 ( -0.627 -3.913 -4.155) 5.741 3.143 ( 1.975 -2.109 -1.388) 3.206 3.261 ( 2.179 -3.519 -3.909) 5.693 3.380 ( -1.794 2.421 0.684) 3.090 3.401 ( -4.325 3.032 -0.546) 5.310 3.449 ( -0.500 0.864 0.425) 1.085 3.508 ( -0.742 -2.926 1.005) 3.182 3.521 ( -3.310 3.631 -0.816) 4.980 3.673 ( -1.465 -3.944 0.975) 4.318 3.685 ( 0.134 -5.453 1.491) 5.655 3.809 ( 1.586 1.123 -0.722) 2.073 3.846 ( -1.378 1.156 -0.929) 2.024 3.940 ( -2.595 0.251 0.516) 2.657 4.087 ( 5.047 -2.310 3.384) 6.501 4.360 ( -4.811 -2.997 0.643) 5.704 4.391 ( -2.499 0.063 0.153) 2.505 4.441 ( -2.136 -0.887 -0.414) 2.349 4.479 ( 0.307 -1.073 0.295) 1.155 4.541 ( 0.247 -2.471 -0.812) 2.612 4.583 ( -3.513 2.301 -1.044) 4.327 4.648 ( 1.331 1.036 1.190) 2.064 4.709 ( -1.431 7.242 1.852) 7.611 4.768 ( 0.713 2.193 -1.785) 2.916 4.801 ( 5.433 -7.002 -5.777) 10.579 4.859 ( 3.037 -2.763 -0.942) 4.213 4.943 ( -2.268 3.647 1.928) 4.708 5.063 ( 0.811 1.499 -0.002) 1.704 5.171 ( 1.541 -2.320 1.276) 3.064 5.269 ( -1.160 -1.888 0.194) 2.224 5.341 ( -0.551 -0.910 -0.888) 1.385 5.377 ( -3.155 -4.642 0.204) 5.616 5.429 ( 0.532 3.083 -0.499) 3.168 5.439 ( -0.358 -0.635 -0.955) 1.201 5.468 ( -1.659 2.851 0.970) 3.438 5.498 ( 0.494 -3.181 -0.253) 3.229 5.572 ( 0.367 0.017 2.794) 2.818 5.587 ( 1.115 3.585 0.759) 3.830 5.643 ( 2.781 1.544 1.277) 3.428 5.799 ( 2.224 -0.598 0.645) 2.391 5.817 ( -3.233 -1.290 -0.049) 3.481 5.835 ( -0.400 -0.478 0.002) 0.624 5.957 ( -0.064 -3.241 0.924) 3.370 5.998 ( 3.157 -2.643 -3.313) 5.285 6.046 ( -1.454 -1.294 1.632) 2.540 6.096 ( -1.055 -2.136 1.830) 3.004 6.108 ( -1.419 1.810 -0.224) 2.310 6.198 ( 0.581 0.586 0.618) 1.031 6.225 ( 1.894 -0.870 -1.699) 2.689 6.266 ( 0.807 1.959 0.070) 2.120 6.296 ( -1.599 2.077 0.285) 2.637 6.416 ( 2.327 -0.577 0.584) 2.468 6.434 ( 2.218 3.271 -1.993) 4.426 6.609 ( 0.987 -1.113 -0.196) 1.500 6.675 ( 3.998 -4.159 -0.502) 5.791 6.725 ( -0.131 -1.020 -0.459) 1.126 6.775 ( -0.198 -0.606 -0.110) 0.647 7.063 ( -0.148 0.471 0.323) 0.590 7.092 ( 0.407 0.559 -0.016) 0.691 7.492 ( 0.051 -0.674 -0.141) 0.691 7.510 ( -0.265 0.073 0.125) 0.302 7.605 ( 0.007 -0.993 0.079) 0.996 7.655 ( -1.213 -0.262 -0.003) 1.241 7.965 ( -0.199 -0.279 -0.013) 0.343 7.986 ( -0.250 -0.654 -0.045) 0.702 7.998 ( -0.445 -0.469 0.134) 0.660 8.035 ( -1.741 -0.382 0.063) 1.784 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 9.554 9.762 -0.936) 13.691 0.885 ( 18.294 3.880 -0.594) 18.710 1.097 ( 6.169 10.265 -1.809) 12.112 1.234 ( -7.213 10.946 -1.573) 13.203 1.402 ( 2.232 1.682 9.371) 9.779 1.516 ( 8.395 3.995 -2.155) 9.543 1.559 ( -3.542 2.049 3.022) 5.087 1.656 ( -0.988 2.409 0.186) 2.611 1.760 ( 2.603 0.953 -4.058) 4.914 1.842 ( -2.811 -1.735 -1.897) 3.809 1.969 ( 1.440 -0.213 -3.001) 3.335 2.011 ( 1.794 2.129 1.636) 3.229 2.078 ( -1.035 -2.835 1.468) 3.356 2.087 ( -2.775 -2.443 0.830) 3.789 2.221 ( -1.938 -1.379 2.265) 3.285 2.243 ( -2.973 -2.747 -1.635) 4.366 2.280 ( -2.316 -1.702 -0.420) 2.905 2.430 ( 0.193 -4.609 1.189) 4.764 2.463 ( 6.077 0.885 -2.886) 6.786 2.495 ( 0.875 1.659 3.817) 4.252 2.532 ( 1.577 1.847 -2.981) 3.845 2.587 ( 6.488 1.393 1.033) 6.716 2.641 ( -1.960 -2.452 -1.968) 3.705 2.725 ( 4.104 -6.348 2.534) 7.973 2.805 ( -1.871 1.558 4.220) 4.872 2.904 ( -2.085 -0.853 -4.480) 5.015 2.936 ( 1.371 -5.794 2.233) 6.359 2.973 ( 0.882 -0.982 -2.718) 3.022 3.081 ( -0.704 -3.145 -0.357) 3.242 3.109 ( -0.286 -2.121 0.075) 2.141 3.155 ( 3.000 0.069 3.387) 4.525 3.199 ( 2.029 -2.617 -5.463) 6.389 3.270 ( -3.756 2.774 0.738) 4.727 3.290 ( -2.514 -2.994 -2.730) 4.769 3.347 ( -2.794 -3.569 2.233) 5.053 3.428 ( -0.588 -0.963 0.644) 1.300 3.456 ( -0.647 4.251 -1.650) 4.606 3.492 ( -1.509 -1.063 1.600) 2.443 3.628 ( -4.149 -3.984 -1.681) 5.993 3.692 ( 1.832 -0.532 2.354) 3.030 3.806 ( -1.683 4.076 -0.868) 4.494 3.851 ( -0.044 -0.244 1.643) 1.661 3.870 ( -2.444 2.246 -1.902) 3.826 4.144 ( 0.629 -1.899 2.599) 3.280 4.282 ( -2.457 -0.226 2.551) 3.549 4.326 ( -3.357 -2.094 -3.009) 4.971 4.406 ( -1.409 0.236 -0.634) 1.563 4.505 ( 0.633 -0.331 -1.203) 1.399 4.532 ( -0.605 0.087 1.535) 1.653 4.546 ( 1.002 -0.262 0.635) 1.215 4.658 ( -0.898 3.637 0.646) 3.801 4.696 ( 0.547 6.499 4.705) 8.041 4.772 ( -0.599 3.007 -3.791) 4.876 4.848 ( 0.461 -3.296 -4.483) 5.583 4.894 ( -1.531 1.057 0.882) 2.059 4.915 ( 2.178 -5.588 -1.190) 6.114 5.095 ( 2.287 -2.889 -0.641) 3.740 5.187 ( -0.291 -2.403 1.896) 3.075 5.235 ( -1.946 -4.543 0.704) 4.992 5.277 ( -5.068 -5.184 0.426) 7.262 5.316 ( -1.865 -1.172 -1.195) 2.506 5.431 ( -0.007 3.120 -2.029) 3.722 5.440 ( -0.435 1.013 1.456) 1.826 5.472 ( 1.508 -0.139 -0.209) 1.529 5.526 ( 2.060 -0.244 -0.094) 2.076 5.567 ( -0.191 2.896 0.883) 3.033 5.607 ( 0.771 1.886 1.481) 2.518 5.681 ( 0.508 1.703 1.485) 2.316 5.753 ( -2.630 0.447 -1.708) 3.168 5.792 ( -0.984 0.563 -0.226) 1.156 5.890 ( 3.605 0.028 2.178) 4.212 5.945 ( -0.694 -1.874 -0.505) 2.061 6.010 ( -1.962 -0.262 1.302) 2.369 6.025 ( -2.077 0.052 0.427) 2.121 6.085 ( 2.549 -1.598 -2.952) 4.215 6.145 ( 2.696 -5.499 1.849) 6.397 6.206 ( 0.544 -0.743 0.042) 0.922 6.235 ( -1.100 0.672 -0.587) 1.416 6.268 ( 0.399 0.513 0.135) 0.664 6.304 ( 1.243 -0.412 0.108) 1.314 6.439 ( 0.114 0.566 -1.140) 1.278 6.466 ( 1.075 2.770 0.264) 2.983 6.633 ( 1.251 -1.473 0.189) 1.941 6.719 ( -0.266 -1.198 -0.570) 1.353 6.739 ( 1.883 -2.990 0.423) 3.559 6.773 ( -0.076 -1.413 -1.055) 1.765 7.061 ( -0.104 0.246 0.420) 0.498 7.103 ( 0.624 -0.470 -0.142) 0.794 7.493 ( 0.103 -0.535 -0.168) 0.570 7.504 ( -0.290 0.175 0.118) 0.358 7.603 ( -0.188 -0.833 0.123) 0.863 7.634 ( -0.707 0.743 -0.005) 1.026 7.961 ( -0.180 -0.477 -0.022) 0.511 7.980 ( -0.318 -0.840 -0.077) 0.902 7.989 ( -0.388 -0.236 0.138) 0.475 8.007 ( -0.986 -0.058 0.036) 0.988 ======================= Grid point 10 (8/56) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 8.785 0.000) 8.785 1.100 ( 0.000 12.873 0.000) 12.873 1.185 ( 0.000 9.613 0.000) 9.613 1.198 ( -0.000 6.706 -0.000) 6.706 1.410 ( -0.000 -0.088 -0.000) 0.088 1.455 ( 0.000 -8.688 0.000) 8.688 1.599 ( -0.000 -3.970 -0.000) 3.970 1.619 ( 0.000 4.282 0.000) 4.282 1.799 ( 0.000 -0.513 0.000) 0.513 1.823 ( 0.000 1.028 -0.000) 1.028 1.987 ( 0.000 -2.499 0.000) 2.499 2.037 ( 0.000 -1.431 -0.000) 1.431 2.041 ( -0.000 4.761 0.000) 4.761 2.107 ( -0.000 5.373 0.000) 5.373 2.170 ( 0.000 -3.769 -0.000) 3.769 2.189 ( 0.000 -3.038 -0.000) 3.038 2.282 ( 0.000 1.394 -0.000) 1.394 2.433 ( 0.000 -0.962 0.000) 0.962 2.504 ( 0.000 -3.364 0.000) 3.364 2.516 ( -0.000 5.068 -0.000) 5.068 2.579 ( 0.000 -4.742 0.000) 4.742 2.654 ( -0.000 1.626 0.000) 1.626 2.714 ( -0.000 -0.434 0.000) 0.434 2.718 ( 0.000 0.158 -0.000) 0.158 2.786 ( 0.000 -4.834 0.000) 4.834 2.831 ( 0.000 -0.519 -0.000) 0.519 2.958 ( 0.000 -6.292 -0.000) 6.292 2.993 ( 0.000 -4.630 0.000) 4.630 3.063 ( 0.000 -0.324 0.000) 0.324 3.110 ( 0.000 -1.547 0.000) 1.547 3.182 ( 0.000 1.468 0.000) 1.468 3.197 ( 0.000 0.639 -0.000) 0.639 3.250 ( -0.000 1.294 0.000) 1.294 3.261 ( 0.000 -5.735 0.000) 5.735 3.303 ( 0.000 -3.757 -0.000) 3.757 3.448 ( -0.000 2.764 0.000) 2.764 3.448 ( 0.000 -2.889 -0.000) 2.889 3.470 ( 0.000 -1.914 -0.000) 1.914 3.578 ( 0.000 0.372 0.000) 0.372 3.735 ( 0.000 1.014 0.000) 1.014 3.755 ( 0.000 2.658 -0.000) 2.658 3.820 ( 0.000 0.213 0.000) 0.213 3.878 ( 0.000 2.698 -0.000) 2.698 4.143 ( 0.000 -1.278 0.000) 1.278 4.260 ( 0.000 2.036 -0.000) 2.036 4.287 ( 0.000 -3.803 0.000) 3.803 4.389 ( 0.000 1.129 -0.000) 1.129 4.504 ( 0.000 1.384 0.000) 1.384 4.533 ( 0.000 -1.454 0.000) 1.454 4.572 ( 0.000 -0.652 0.000) 0.652 4.640 ( 0.000 4.158 -0.000) 4.158 4.722 ( -0.000 7.477 -0.000) 7.477 4.741 ( 0.000 6.229 0.000) 6.229 4.850 ( 0.000 -3.320 -0.000) 3.320 4.885 ( 0.000 -1.280 0.000) 1.280 4.939 ( 0.000 -7.646 -0.000) 7.646 5.137 ( 0.000 -6.379 -0.000) 6.379 5.161 ( 0.000 1.000 0.000) 1.000 5.217 ( 0.000 -4.980 0.000) 4.980 5.219 ( 0.000 -6.726 -0.000) 6.726 5.295 ( 0.000 -0.997 -0.000) 0.997 5.431 ( 0.000 0.203 -0.000) 0.203 5.435 ( 0.000 4.042 0.000) 4.042 5.491 ( 0.000 -1.851 0.000) 1.851 5.552 ( 0.000 0.340 0.000) 0.340 5.566 ( 0.000 4.453 0.000) 4.453 5.615 ( 0.000 0.607 -0.000) 0.607 5.680 ( 0.000 3.071 -0.000) 3.071 5.725 ( 0.000 1.759 0.000) 1.759 5.783 ( 0.000 0.556 -0.000) 0.556 5.937 ( 0.000 -1.507 -0.000) 1.507 5.953 ( 0.000 2.468 0.000) 2.468 5.960 ( -0.000 -2.105 -0.000) 2.105 6.002 ( 0.000 1.072 0.000) 1.072 6.118 ( 0.000 -1.445 -0.000) 1.445 6.181 ( 0.000 -5.932 0.000) 5.932 6.208 ( -0.000 -2.899 -0.000) 2.899 6.221 ( 0.000 0.899 -0.000) 0.899 6.271 ( 0.000 0.418 0.000) 0.418 6.320 ( 0.000 -1.865 0.000) 1.865 6.436 ( 0.000 1.895 -0.000) 1.895 6.476 ( 0.000 2.619 -0.000) 2.619 6.647 ( 0.000 -1.905 -0.000) 1.905 6.715 ( 0.000 -0.975 0.000) 0.975 6.760 ( 0.000 -1.876 0.000) 1.876 6.768 ( -0.000 -1.281 -0.000) 1.281 7.059 ( 0.000 0.303 0.000) 0.303 7.110 ( 0.000 -1.122 0.000) 1.122 7.495 ( 0.000 -0.513 0.000) 0.513 7.501 ( 0.000 0.260 -0.000) 0.260 7.601 ( 0.000 -0.592 0.000) 0.592 7.628 ( 0.000 0.663 -0.000) 0.663 7.959 ( 0.000 -0.585 -0.000) 0.585 7.976 ( 0.000 -0.924 -0.000) 0.924 7.985 ( 0.000 -0.129 0.000) 0.129 7.997 ( 0.000 -0.166 0.000) 0.166 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 18.170 0.000) 18.170 0.937 ( 0.000 21.064 0.000) 21.064 1.233 ( 0.000 13.392 0.000) 13.392 1.410 ( 0.000 18.049 0.000) 18.049 1.504 ( 0.000 1.698 0.000) 1.698 1.586 ( 0.000 1.802 0.000) 1.802 1.669 ( 0.000 3.351 0.000) 3.351 1.747 ( 0.000 0.711 0.000) 0.711 1.777 ( 0.000 -2.477 0.000) 2.477 1.842 ( 0.000 -4.147 0.000) 4.147 1.842 ( 0.000 2.800 0.000) 2.800 1.858 ( 0.000 1.739 0.000) 1.739 2.026 ( 0.000 2.507 0.000) 2.507 2.071 ( 0.000 0.478 0.000) 0.478 2.124 ( 0.000 -0.764 0.000) 0.764 2.203 ( 0.000 -9.043 0.000) 9.043 2.305 ( 0.000 -1.464 0.000) 1.464 2.308 ( 0.000 -3.119 0.000) 3.119 2.370 ( 0.000 0.076 0.000) 0.076 2.472 ( 0.000 -3.342 0.000) 3.342 2.587 ( 0.000 -5.792 0.000) 5.792 2.605 ( 0.000 -3.573 0.000) 3.573 2.663 ( 0.000 -0.681 0.000) 0.681 2.684 ( 0.000 -1.442 0.000) 1.442 2.716 ( 0.000 -3.276 0.000) 3.276 2.781 ( 0.000 0.222 0.000) 0.222 2.833 ( 0.000 1.365 0.000) 1.365 2.945 ( 0.000 -10.647 0.000) 10.647 2.971 ( 0.000 -0.246 0.000) 0.246 3.012 ( 0.000 -1.874 0.000) 1.874 3.072 ( 0.000 0.611 0.000) 0.611 3.184 ( 0.000 1.683 0.000) 1.683 3.247 ( 0.000 -0.182 0.000) 0.182 3.305 ( 0.000 -9.548 0.000) 9.548 3.428 ( 0.000 -0.494 0.000) 0.494 3.497 ( 0.000 0.933 0.000) 0.933 3.547 ( 0.000 2.838 0.000) 2.838 3.562 ( 0.000 -3.826 0.000) 3.826 3.618 ( 0.000 3.053 0.000) 3.053 3.735 ( 0.000 5.054 0.000) 5.054 3.822 ( 0.000 0.552 0.000) 0.552 3.874 ( 0.000 0.498 0.000) 0.498 3.954 ( 0.000 0.336 0.000) 0.336 3.978 ( 0.000 -2.685 0.000) 2.685 4.357 ( 0.000 -1.918 0.000) 1.918 4.383 ( 0.000 -1.321 0.000) 1.321 4.450 ( 0.000 0.880 0.000) 0.880 4.515 ( 0.000 -1.382 0.000) 1.382 4.543 ( 0.000 0.314 0.000) 0.314 4.598 ( 0.000 0.841 0.000) 0.841 4.667 ( 0.000 1.783 0.000) 1.783 4.683 ( 0.000 0.880 0.000) 0.880 4.787 ( 0.000 1.279 0.000) 1.279 4.828 ( 0.000 3.333 0.000) 3.333 4.880 ( 0.000 3.440 0.000) 3.440 4.950 ( 0.000 -2.356 0.000) 2.356 5.128 ( 0.000 -1.352 0.000) 1.352 5.199 ( 0.000 5.421 0.000) 5.421 5.247 ( 0.000 -1.187 0.000) 1.187 5.272 ( 0.000 -5.880 0.000) 5.880 5.318 ( 0.000 -1.131 0.000) 1.131 5.383 ( 0.000 -4.025 0.000) 4.025 5.398 ( 0.000 -3.773 0.000) 3.773 5.477 ( 0.000 0.483 0.000) 0.483 5.532 ( 0.000 0.305 0.000) 0.305 5.555 ( 0.000 1.262 0.000) 1.262 5.672 ( 0.000 0.755 0.000) 0.755 5.697 ( 0.000 4.838 0.000) 4.838 5.744 ( 0.000 -3.117 0.000) 3.117 5.782 ( 0.000 -3.184 0.000) 3.184 5.832 ( 0.000 -0.741 0.000) 0.741 5.913 ( 0.000 4.341 0.000) 4.341 5.932 ( 0.000 -2.039 0.000) 2.039 6.059 ( 0.000 1.126 0.000) 1.126 6.122 ( 0.000 0.730 0.000) 0.730 6.184 ( 0.000 2.643 0.000) 2.643 6.212 ( 0.000 0.147 0.000) 0.147 6.232 ( 0.000 3.635 0.000) 3.635 6.272 ( 0.000 0.709 0.000) 0.709 6.368 ( 0.000 0.138 0.000) 0.138 6.388 ( 0.000 1.687 0.000) 1.687 6.476 ( 0.000 1.304 0.000) 1.304 6.549 ( 0.000 -1.080 0.000) 1.080 6.619 ( 0.000 0.068 0.000) 0.068 6.696 ( 0.000 -1.934 0.000) 1.934 6.749 ( 0.000 -2.361 0.000) 2.361 7.081 ( 0.000 0.507 0.000) 0.507 7.099 ( 0.000 0.216 0.000) 0.216 7.479 ( 0.000 -0.105 0.000) 0.105 7.519 ( 0.000 0.584 0.000) 0.584 7.580 ( 0.000 -1.375 0.000) 1.375 7.621 ( 0.000 -2.902 0.000) 2.902 7.964 ( 0.000 -0.096 0.000) 0.096 7.968 ( 0.000 -1.149 0.000) 1.149 7.996 ( 0.000 -0.287 0.000) 0.287 8.016 ( 0.000 -2.155 0.000) 2.155 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.17 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.307 18.545 1.087) 18.579 0.922 ( 5.732 16.589 0.467) 17.557 1.255 ( 2.206 12.064 -1.603) 12.368 1.452 ( -1.311 3.699 4.671) 6.101 1.502 ( 0.423 7.233 -3.749) 8.158 1.594 ( 1.425 1.910 -3.508) 4.241 1.674 ( 1.854 3.094 3.782) 5.226 1.738 ( -2.732 7.210 -1.697) 7.895 1.775 ( 4.859 8.239 1.266) 9.649 1.840 ( -1.369 -6.968 -0.953) 7.164 1.907 ( 4.660 -3.409 0.981) 5.856 1.912 ( -0.217 1.088 0.902) 1.430 2.023 ( 1.885 0.611 -0.993) 2.217 2.032 ( 1.410 0.627 -0.774) 1.726 2.192 ( 1.432 -2.292 -1.038) 2.895 2.201 ( 0.078 -6.090 1.527) 6.279 2.294 ( -0.526 -3.503 -0.235) 3.550 2.320 ( -1.989 1.404 -1.058) 2.655 2.382 ( 5.079 -4.472 2.134) 7.096 2.467 ( -2.640 -2.768 0.910) 3.932 2.540 ( -3.173 -0.650 -0.682) 3.310 2.562 ( -0.110 -0.723 0.866) 1.133 2.600 ( -2.349 -3.113 0.114) 3.901 2.675 ( -0.608 -1.103 -0.172) 1.271 2.761 ( 3.187 -2.447 0.193) 4.022 2.846 ( 1.959 -0.849 1.979) 2.911 2.857 ( 1.232 -0.689 -1.498) 2.058 2.930 ( -0.828 -8.620 -0.752) 8.693 3.000 ( 1.296 -1.877 -3.930) 4.544 3.039 ( 1.663 -1.794 1.415) 2.826 3.100 ( 1.254 -0.834 -3.814) 4.100 3.111 ( -0.430 -2.584 7.421) 7.869 3.220 ( -2.273 0.518 -2.745) 3.602 3.341 ( -0.803 -5.676 -3.605) 6.772 3.398 ( -1.171 -0.867 0.416) 1.515 3.478 ( -2.270 0.910 1.236) 2.741 3.535 ( 0.068 3.239 -0.723) 3.320 3.545 ( -3.208 -2.130 1.178) 4.027 3.648 ( 2.333 3.545 0.611) 4.287 3.675 ( -3.965 3.573 0.706) 5.384 3.835 ( 0.875 0.382 -0.684) 1.175 3.884 ( 0.229 1.732 0.363) 1.784 3.934 ( -0.670 -0.819 0.254) 1.088 4.011 ( 1.751 -4.685 0.243) 5.008 4.314 ( -2.101 -0.709 0.296) 2.237 4.406 ( -1.798 0.118 0.340) 1.833 4.435 ( -1.282 0.294 0.281) 1.345 4.476 ( 0.172 2.013 -1.606) 2.581 4.554 ( 1.038 2.260 1.689) 3.006 4.631 ( -3.825 2.223 -1.165) 4.574 4.653 ( 2.876 -1.726 -0.887) 3.470 4.691 ( 1.774 -2.021 1.864) 3.272 4.783 ( -0.720 -0.396 -0.287) 0.871 4.820 ( -0.594 1.935 -2.790) 3.447 4.874 ( -0.888 2.767 1.274) 3.173 4.937 ( -1.418 -3.101 0.883) 3.522 5.114 ( -1.343 -0.391 0.622) 1.531 5.176 ( -1.448 3.610 -1.832) 4.299 5.219 ( -2.286 -3.108 0.411) 3.880 5.266 ( -1.889 -2.402 0.364) 3.078 5.319 ( 0.454 -1.089 -0.269) 1.210 5.382 ( -0.006 -2.610 -0.138) 2.613 5.428 ( 2.810 -2.783 0.555) 3.994 5.492 ( 1.095 1.474 -1.068) 2.124 5.529 ( -0.536 0.931 1.319) 1.701 5.549 ( 0.062 -0.240 2.220) 2.234 5.682 ( -1.592 3.376 0.522) 3.769 5.688 ( 1.430 0.598 -0.610) 1.666 5.738 ( -0.318 -3.869 -2.039) 4.385 5.807 ( 2.674 -1.639 -0.475) 3.172 5.842 ( 0.747 0.066 0.706) 1.030 5.900 ( -0.673 0.774 1.569) 1.874 5.958 ( 1.790 -0.402 -2.331) 2.966 6.032 ( -2.203 1.100 1.028) 2.668 6.093 ( -2.085 1.296 0.782) 2.577 6.155 ( -2.322 2.313 0.057) 3.278 6.202 ( -1.057 -0.250 -0.622) 1.252 6.241 ( 0.784 0.978 0.502) 1.350 6.307 ( 2.588 2.501 -1.107) 3.766 6.349 ( -1.721 2.454 -0.304) 3.013 6.405 ( 1.642 -0.505 1.216) 2.105 6.516 ( 2.608 3.153 -0.251) 4.100 6.561 ( 1.442 -2.711 -0.836) 3.183 6.631 ( 1.301 -0.578 0.450) 1.493 6.696 ( 0.010 -1.856 -0.343) 1.888 6.748 ( -0.135 -2.093 -0.087) 2.099 7.070 ( -0.607 0.292 0.154) 0.691 7.104 ( 0.224 0.345 0.019) 0.412 7.480 ( 0.063 -0.174 -0.121) 0.221 7.518 ( -0.109 0.671 0.085) 0.685 7.579 ( -0.109 -1.537 0.100) 1.544 7.620 ( -0.087 -2.559 -0.020) 2.561 7.959 ( -0.380 -0.262 0.133) 0.480 7.965 ( -0.291 -1.059 -0.163) 1.110 7.992 ( -0.364 -0.296 0.030) 0.470 8.006 ( -0.819 -1.799 0.037) 1.976 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 8.178 7.966 1.081) 11.467 1.065 ( 7.113 13.027 -0.720) 14.860 1.321 ( 4.231 7.744 -1.550) 8.960 1.412 ( -2.167 0.576 4.183) 4.746 1.463 ( -0.901 11.365 -1.730) 11.532 1.602 ( -4.031 1.439 2.801) 5.115 1.668 ( -5.648 5.613 -1.129) 8.043 1.716 ( -0.538 3.516 2.181) 4.172 1.796 ( 0.243 4.023 3.030) 5.042 1.809 ( 1.364 -1.193 -6.366) 6.619 1.919 ( -0.266 -0.039 -4.114) 4.122 2.021 ( 5.465 -1.328 0.950) 5.704 2.070 ( 2.706 -1.302 1.140) 3.212 2.104 ( 2.549 1.900 -1.791) 3.649 2.165 ( -2.771 -2.490 -2.686) 4.593 2.178 ( -2.706 -3.113 0.681) 4.180 2.245 ( -0.107 0.088 1.838) 1.843 2.327 ( 1.258 -2.806 3.054) 4.334 2.442 ( 3.847 -4.297 1.525) 5.966 2.473 ( -3.919 -3.538 -0.919) 5.360 2.545 ( 7.340 -4.791 0.397) 8.774 2.600 ( 2.367 -0.085 0.949) 2.552 2.630 ( 3.125 3.024 -0.058) 4.349 2.666 ( 1.588 1.525 -0.542) 2.268 2.789 ( -0.659 -5.987 1.486) 6.204 2.823 ( -3.232 -0.425 6.825) 7.564 2.866 ( 0.771 -3.417 -2.286) 4.183 2.928 ( -1.735 -6.862 -4.786) 8.544 2.992 ( -0.929 -1.589 -4.669) 5.019 3.035 ( 1.076 -2.763 0.581) 3.022 3.149 ( 2.188 -2.656 -3.668) 5.030 3.157 ( -1.419 -3.797 0.391) 4.072 3.214 ( 4.884 1.624 3.615) 6.289 3.298 ( -1.983 -0.226 -1.167) 2.312 3.338 ( -4.722 1.844 -2.156) 5.509 3.446 ( -1.395 -0.268 1.530) 2.088 3.473 ( -1.869 0.668 2.459) 3.160 3.541 ( -1.122 2.871 -0.737) 3.169 3.576 ( -3.300 0.808 -1.257) 3.622 3.709 ( 1.935 1.977 3.365) 4.356 3.845 ( -0.611 -0.494 -1.753) 1.921 3.879 ( -1.443 2.128 0.147) 2.575 3.912 ( -0.411 1.134 -0.291) 1.241 4.037 ( 0.966 -7.136 1.052) 7.277 4.289 ( -0.797 1.616 1.027) 2.074 4.331 ( -3.360 0.886 -1.107) 3.647 4.437 ( 0.684 2.579 -0.303) 2.686 4.503 ( 1.289 0.148 -1.038) 1.662 4.556 ( -2.229 2.062 -1.600) 3.433 4.572 ( 0.089 3.474 3.254) 4.761 4.677 ( -0.319 -0.189 0.902) 0.975 4.725 ( 0.357 -5.579 -1.010) 5.681 4.772 ( 0.508 -3.968 -2.075) 4.506 4.810 ( -0.208 0.315 0.376) 0.533 4.853 ( -0.781 -0.081 0.416) 0.888 4.899 ( -2.026 -3.105 0.899) 3.815 5.086 ( -1.244 1.422 -0.702) 2.016 5.151 ( -1.394 -1.355 -0.440) 1.993 5.169 ( -2.268 0.295 -0.757) 2.409 5.220 ( -1.528 1.406 1.115) 2.357 5.320 ( -0.527 0.366 0.091) 0.648 5.400 ( 1.191 -1.567 -0.005) 1.969 5.464 ( 0.684 -0.670 0.061) 0.960 5.512 ( -0.695 1.986 0.921) 2.296 5.517 ( 1.708 0.281 -0.826) 1.918 5.575 ( 1.874 -1.248 1.643) 2.787 5.642 ( -2.123 1.336 0.645) 2.591 5.713 ( 0.880 -0.164 0.576) 1.065 5.736 ( -0.113 -1.943 -2.813) 3.421 5.853 ( 0.423 4.147 0.396) 4.188 5.868 ( 2.074 -4.523 -0.174) 4.979 5.896 ( 0.993 -0.528 1.021) 1.519 5.976 ( -0.916 -2.594 -1.185) 2.996 6.012 ( 1.457 -0.443 1.022) 1.834 6.056 ( -1.741 2.340 1.016) 3.089 6.109 ( -2.173 0.723 -0.679) 2.389 6.175 ( -1.406 -1.244 -0.629) 1.980 6.257 ( 0.779 -0.469 -0.042) 0.911 6.313 ( -1.685 3.176 0.920) 3.711 6.355 ( 1.941 4.039 -1.288) 4.662 6.436 ( 1.226 -0.855 0.382) 1.542 6.545 ( 0.652 3.828 0.163) 3.887 6.596 ( 1.318 -1.966 -0.122) 2.370 6.669 ( 2.150 -2.311 -0.079) 3.158 6.696 ( 0.063 -1.850 -0.168) 1.858 6.744 ( -0.266 -1.669 -0.375) 1.731 7.065 ( 0.065 0.269 0.216) 0.351 7.103 ( -0.344 0.100 0.000) 0.358 7.481 ( 0.079 -0.298 -0.117) 0.330 7.516 ( -0.108 0.842 0.086) 0.853 7.576 ( -0.180 -1.811 0.104) 1.823 7.618 ( -0.073 -1.881 -0.022) 1.882 7.952 ( -0.339 -0.384 0.128) 0.528 7.958 ( -0.358 -1.064 -0.170) 1.135 7.984 ( -0.343 -0.333 0.008) 0.478 7.990 ( -0.711 -1.254 0.065) 1.443 ======================= Grid point 17 (12/56) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.000 4.966 0.000) 4.966 1.166 ( 0.000 3.991 -0.000) 3.991 1.360 ( 0.000 1.913 0.000) 1.913 1.395 ( -0.000 5.000 -0.000) 5.000 1.478 ( 0.000 9.904 0.000) 9.904 1.510 ( 0.000 13.173 -0.000) 13.173 1.600 ( 0.000 6.560 0.000) 6.560 1.678 ( 0.000 -2.948 -0.000) 2.948 1.791 ( 0.000 1.425 -0.000) 1.425 1.881 ( 0.000 5.767 0.000) 5.767 1.893 ( 0.000 -1.956 0.000) 1.956 2.055 ( 0.000 -2.120 0.000) 2.120 2.089 ( -0.000 -3.682 0.000) 3.682 2.109 ( 0.000 -0.915 -0.000) 0.915 2.116 ( 0.000 -1.724 0.000) 1.724 2.180 ( -0.000 3.608 0.000) 3.608 2.298 ( -0.000 -0.542 0.000) 0.542 2.342 ( 0.000 -3.606 0.000) 3.606 2.415 ( -0.000 -5.258 -0.000) 5.258 2.507 ( -0.000 -6.273 -0.000) 6.273 2.592 ( 0.000 2.265 0.000) 2.265 2.629 ( 0.000 -5.827 -0.000) 5.827 2.703 ( -0.000 -3.185 -0.000) 3.185 2.706 ( 0.000 2.321 0.000) 2.321 2.749 ( 0.000 0.782 0.000) 0.782 2.791 ( 0.000 -0.182 0.000) 0.182 2.881 ( -0.000 -3.688 0.000) 3.688 2.883 ( 0.000 -5.612 -0.000) 5.612 2.985 ( 0.000 -4.228 0.000) 4.228 3.063 ( 0.000 -2.886 0.000) 2.886 3.129 ( 0.000 -2.295 -0.000) 2.295 3.166 ( 0.000 -3.361 0.000) 3.361 3.268 ( 0.000 1.060 0.000) 1.060 3.268 ( -0.000 3.868 -0.000) 3.868 3.299 ( 0.000 2.678 0.000) 2.678 3.419 ( 0.000 -0.431 0.000) 0.431 3.469 ( 0.000 0.398 0.000) 0.398 3.509 ( 0.000 3.268 -0.000) 3.268 3.565 ( 0.000 -1.078 -0.000) 1.078 3.718 ( 0.000 -0.424 0.000) 0.424 3.818 ( 0.000 2.912 -0.000) 2.912 3.865 ( 0.000 2.019 0.000) 2.019 3.917 ( 0.000 0.435 -0.000) 0.435 4.049 ( 0.000 -7.062 0.000) 7.062 4.278 ( 0.000 2.319 -0.000) 2.319 4.296 ( 0.000 1.496 0.000) 1.496 4.450 ( 0.000 3.204 -0.000) 3.204 4.508 ( 0.000 -0.719 0.000) 0.719 4.534 ( 0.000 3.010 -0.000) 3.010 4.585 ( 0.000 1.713 0.000) 1.713 4.657 ( 0.000 -1.828 -0.000) 1.828 4.722 ( 0.000 -6.067 -0.000) 6.067 4.794 ( 0.000 -2.183 -0.000) 2.183 4.798 ( -0.000 -2.054 0.000) 2.054 4.852 ( 0.000 -1.408 -0.000) 1.408 4.875 ( 0.000 -3.165 0.000) 3.165 5.072 ( 0.000 2.491 0.000) 2.491 5.126 ( 0.000 -1.922 -0.000) 1.922 5.152 ( 0.000 1.650 0.000) 1.650 5.209 ( 0.000 2.514 -0.000) 2.514 5.311 ( 0.000 1.145 -0.000) 1.145 5.413 ( 0.000 -1.016 -0.000) 1.016 5.469 ( 0.000 -0.117 -0.000) 0.117 5.502 ( 0.000 2.258 0.000) 2.258 5.549 ( 0.000 -0.137 0.000) 0.137 5.590 ( 0.000 -2.220 -0.000) 2.220 5.618 ( 0.000 1.162 0.000) 1.162 5.724 ( -0.000 0.663 -0.000) 0.663 5.729 ( 0.000 -1.511 0.000) 1.511 5.857 ( 0.000 6.015 0.000) 6.015 5.878 ( 0.000 -4.540 -0.000) 4.540 5.933 ( 0.000 -0.724 0.000) 0.724 5.952 ( 0.000 -6.251 -0.000) 6.251 6.029 ( 0.000 3.861 0.000) 3.861 6.063 ( 0.001 -2.994 0.000) 2.994 6.064 ( -0.001 0.349 -0.000) 0.349 6.159 ( 0.000 -1.653 -0.000) 1.653 6.268 ( 0.000 -1.181 0.000) 1.181 6.292 ( 0.000 3.925 -0.000) 3.925 6.375 ( 0.000 4.676 0.000) 4.676 6.448 ( 0.000 -0.753 0.000) 0.753 6.551 ( 0.000 3.520 -0.000) 3.520 6.608 ( 0.000 -1.348 -0.000) 1.348 6.687 ( -0.000 -1.681 0.000) 1.681 6.704 ( 0.000 -2.832 0.000) 2.832 6.739 ( 0.000 -1.513 -0.000) 1.513 7.068 ( 0.000 0.507 -0.000) 0.507 7.097 ( -0.000 -0.322 0.000) 0.322 7.482 ( 0.000 -0.351 0.000) 0.351 7.515 ( 0.000 0.922 -0.000) 0.922 7.573 ( 0.000 -1.897 0.000) 1.897 7.617 ( 0.000 -1.572 -0.000) 1.572 7.948 ( 0.000 -0.410 -0.000) 0.410 7.954 ( 0.000 -1.087 -0.000) 1.087 7.981 ( 0.000 -0.357 -0.000) 0.357 7.982 ( 0.000 -1.060 0.000) 1.060 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 0.000 15.335 0.000) 15.335 1.328 ( 0.000 16.478 0.000) 16.478 1.443 ( 0.000 6.038 0.000) 6.038 1.469 ( 0.000 -9.237 0.000) 9.237 1.540 ( 0.000 -5.077 0.000) 5.077 1.558 ( 0.000 -5.207 0.000) 5.207 1.624 ( 0.000 8.160 0.000) 8.160 1.691 ( 0.000 -4.723 0.000) 4.723 1.762 ( 0.000 -0.955 0.000) 0.955 1.859 ( 0.000 6.413 0.000) 6.413 1.946 ( 0.000 -8.623 0.000) 8.623 1.970 ( 0.000 -0.667 0.000) 0.667 2.059 ( 0.000 2.887 0.000) 2.887 2.070 ( 0.000 5.320 0.000) 5.320 2.111 ( 0.000 0.079 0.000) 0.079 2.135 ( 0.000 2.124 0.000) 2.124 2.269 ( 0.000 1.200 0.000) 1.200 2.311 ( 0.000 3.767 0.000) 3.767 2.389 ( 0.000 -4.240 0.000) 4.240 2.395 ( 0.000 -0.174 0.000) 0.174 2.480 ( 0.000 -1.614 0.000) 1.614 2.535 ( 0.000 -3.040 0.000) 3.040 2.631 ( 0.000 -2.702 0.000) 2.702 2.635 ( 0.000 -2.074 0.000) 2.074 2.687 ( 0.000 0.294 0.000) 0.294 2.734 ( 0.000 -4.562 0.000) 4.562 2.826 ( 0.000 -0.137 0.000) 0.137 2.843 ( 0.000 -0.731 0.000) 0.731 2.984 ( 0.000 1.798 0.000) 1.798 3.037 ( 0.000 3.821 0.000) 3.821 3.045 ( 0.000 -3.514 0.000) 3.514 3.137 ( 0.000 -5.012 0.000) 5.012 3.205 ( 0.000 -0.168 0.000) 0.168 3.226 ( 0.000 -1.502 0.000) 1.502 3.419 ( 0.000 0.700 0.000) 0.700 3.462 ( 0.000 -3.095 0.000) 3.095 3.546 ( 0.000 1.164 0.000) 1.164 3.568 ( 0.000 -0.547 0.000) 0.547 3.715 ( 0.000 5.725 0.000) 5.725 3.805 ( 0.000 -2.265 0.000) 2.265 3.820 ( 0.000 2.844 0.000) 2.844 3.873 ( 0.000 -2.084 0.000) 2.084 3.934 ( 0.000 -0.258 0.000) 0.258 3.949 ( 0.000 -0.733 0.000) 0.733 4.343 ( 0.000 0.753 0.000) 0.753 4.371 ( 0.000 -1.002 0.000) 1.002 4.457 ( 0.000 0.512 0.000) 0.512 4.472 ( 0.000 -1.214 0.000) 1.214 4.604 ( 0.000 4.117 0.000) 4.117 4.647 ( 0.000 2.093 0.000) 2.093 4.684 ( 0.000 -0.339 0.000) 0.339 4.686 ( 0.000 -1.803 0.000) 1.803 4.825 ( 0.000 2.018 0.000) 2.018 4.834 ( 0.000 -1.919 0.000) 1.919 4.875 ( 0.000 1.225 0.000) 1.225 4.933 ( 0.000 -2.402 0.000) 2.402 5.105 ( 0.000 0.117 0.000) 0.117 5.156 ( 0.000 -4.516 0.000) 4.516 5.263 ( 0.000 2.083 0.000) 2.083 5.269 ( 0.000 1.469 0.000) 1.469 5.305 ( 0.000 0.101 0.000) 0.101 5.327 ( 0.000 -2.252 0.000) 2.252 5.398 ( 0.000 3.159 0.000) 3.159 5.438 ( 0.000 -2.145 0.000) 2.145 5.546 ( 0.000 -1.731 0.000) 1.731 5.549 ( 0.000 -0.401 0.000) 0.401 5.665 ( 0.000 -0.096 0.000) 0.096 5.678 ( 0.000 -1.302 0.000) 1.302 5.723 ( 0.000 -0.185 0.000) 0.185 5.743 ( 0.000 -1.894 0.000) 1.894 5.860 ( 0.000 1.911 0.000) 1.911 5.892 ( 0.000 -1.624 0.000) 1.624 6.028 ( 0.000 5.706 0.000) 5.706 6.116 ( 0.000 -2.305 0.000) 2.305 6.124 ( 0.000 4.378 0.000) 4.378 6.196 ( 0.000 -2.083 0.000) 2.083 6.232 ( 0.000 2.041 0.000) 2.041 6.266 ( 0.000 -1.160 0.000) 1.160 6.324 ( 0.000 4.807 0.000) 4.807 6.384 ( 0.000 1.409 0.000) 1.409 6.405 ( 0.000 -0.164 0.000) 0.164 6.418 ( 0.000 -4.393 0.000) 4.393 6.591 ( 0.000 2.884 0.000) 2.884 6.637 ( 0.000 1.824 0.000) 1.824 6.648 ( 0.000 -2.654 0.000) 2.654 6.690 ( 0.000 -3.064 0.000) 3.064 7.086 ( 0.000 0.236 0.000) 0.236 7.095 ( 0.000 -0.477 0.000) 0.477 7.495 ( 0.000 1.705 0.000) 1.705 7.538 ( 0.000 1.194 0.000) 1.194 7.542 ( 0.000 -2.481 0.000) 2.481 7.567 ( 0.000 -1.839 0.000) 1.839 7.952 ( 0.000 -0.223 0.000) 0.223 7.959 ( 0.000 -0.582 0.000) 0.582 7.985 ( 0.000 -0.443 0.000) 0.443 7.988 ( 0.000 -0.405 0.000) 0.405 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.17 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 3.169 14.209 -0.708) 14.575 1.262 ( -4.379 15.135 1.809) 15.859 1.409 ( -1.976 2.510 0.323) 3.211 1.468 ( -2.909 -5.157 -0.432) 5.936 1.510 ( 0.397 -4.868 0.828) 4.954 1.592 ( 0.332 -8.591 -1.347) 8.702 1.661 ( 2.322 6.864 -2.317) 7.607 1.725 ( 5.038 0.390 -1.306) 5.219 1.807 ( 4.049 -1.309 -0.959) 4.362 1.906 ( 3.114 1.940 1.008) 3.804 1.935 ( -1.725 5.675 2.301) 6.362 1.996 ( 4.440 -3.614 2.250) 6.151 2.026 ( -3.208 -0.749 0.085) 3.295 2.069 ( 1.600 0.551 0.851) 1.894 2.145 ( 1.841 4.255 -0.970) 4.736 2.163 ( 2.568 -2.762 -1.310) 3.992 2.238 ( -5.462 3.145 0.854) 6.361 2.330 ( 2.954 0.772 -0.933) 3.193 2.363 ( -3.034 0.255 0.795) 3.147 2.410 ( -0.989 -2.462 0.840) 2.783 2.494 ( -1.823 -2.472 0.908) 3.202 2.510 ( 4.215 -2.958 0.593) 5.183 2.590 ( 0.704 1.509 -0.873) 1.879 2.633 ( -2.008 -2.620 -0.779) 3.392 2.737 ( 3.036 -0.889 -0.563) 3.213 2.750 ( 2.034 -3.793 -2.332) 4.895 2.841 ( -0.369 -0.016 -0.289) 0.469 2.860 ( 0.087 -1.426 1.060) 1.779 3.001 ( 1.647 1.753 -4.338) 4.961 3.017 ( -1.327 0.071 3.660) 3.894 3.039 ( -2.618 -3.012 4.207) 5.799 3.070 ( -0.048 -2.704 -2.152) 3.456 3.221 ( 1.855 0.933 0.921) 2.272 3.268 ( 1.491 -2.613 -4.811) 5.674 3.398 ( -1.264 0.949 1.925) 2.491 3.435 ( -2.044 -2.584 0.421) 3.321 3.558 ( -0.699 2.057 0.109) 2.175 3.582 ( 0.734 0.215 -0.050) 0.767 3.736 ( 1.796 4.969 1.458) 5.481 3.768 ( -4.313 4.568 -0.816) 6.335 3.811 ( 0.194 -2.332 0.071) 2.341 3.870 ( -0.120 -4.233 0.183) 4.238 3.920 ( -0.814 -0.104 -0.204) 0.845 3.935 ( -1.247 -1.656 -0.366) 2.105 4.325 ( -0.602 1.608 -0.549) 1.802 4.370 ( -1.240 -2.380 -0.404) 2.714 4.481 ( 3.036 3.139 1.779) 4.715 4.526 ( 3.320 -0.340 0.275) 3.348 4.572 ( -2.062 2.285 0.429) 3.108 4.638 ( -1.819 -1.229 -1.019) 2.420 4.669 ( -0.825 1.173 0.398) 1.489 4.686 ( -0.245 -0.061 0.416) 0.487 4.772 ( -4.057 0.512 0.548) 4.126 4.821 ( -1.207 -1.949 1.155) 2.567 4.847 ( -2.787 0.030 -1.485) 3.158 4.906 ( -2.532 -2.495 -0.576) 3.601 5.107 ( 0.133 0.831 0.169) 0.859 5.151 ( -0.546 -2.976 -0.818) 3.135 5.226 ( -1.923 1.506 -0.648) 2.527 5.258 ( -1.591 -0.683 -0.103) 1.735 5.329 ( 1.389 1.555 -0.245) 2.099 5.349 ( 2.100 -0.665 0.443) 2.246 5.431 ( 3.031 2.849 -0.425) 4.181 5.474 ( 2.764 -1.711 -1.465) 3.565 5.541 ( 0.228 -0.053 2.131) 2.144 5.552 ( -0.174 -0.553 2.627) 2.690 5.667 ( 0.114 -1.331 -0.357) 1.383 5.671 ( -0.540 -1.190 -0.677) 1.472 5.710 ( -1.378 0.025 -0.024) 1.379 5.740 ( 0.137 -2.987 -2.016) 3.606 5.870 ( 0.765 1.372 0.840) 1.781 5.895 ( 0.372 -1.190 0.117) 1.253 6.026 ( -0.488 5.071 -0.164) 5.097 6.102 ( -1.177 3.877 1.505) 4.322 6.102 ( -2.259 -0.777 -0.944) 2.569 6.180 ( -1.545 -2.280 -0.845) 2.881 6.199 ( -2.339 1.794 0.279) 2.961 6.231 ( -1.938 -1.395 1.018) 2.596 6.371 ( 2.592 2.685 -1.819) 4.152 6.386 ( -0.577 1.065 -0.189) 1.226 6.406 ( 1.582 1.156 1.865) 2.704 6.470 ( 3.850 -3.890 -1.072) 5.578 6.598 ( 0.673 2.816 0.279) 2.909 6.643 ( 0.647 1.759 0.091) 1.876 6.651 ( 0.258 -2.433 -0.166) 2.452 6.694 ( 0.423 -2.851 0.013) 2.882 7.080 ( -0.374 0.742 0.046) 0.833 7.099 ( 0.117 -0.840 -0.026) 0.848 7.494 ( -0.137 1.597 -0.017) 1.603 7.537 ( -0.111 -0.005 -0.900) 0.907 7.539 ( -0.208 -1.144 0.966) 1.511 7.570 ( 0.233 -1.945 -0.017) 1.959 7.948 ( -0.319 -0.236 0.024) 0.397 7.954 ( -0.415 -0.541 -0.064) 0.685 7.980 ( -0.431 -0.379 0.029) 0.574 7.984 ( -0.403 -0.420 0.031) 0.583 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -2.214 11.561 2.046) 11.948 1.312 ( 2.991 8.753 -2.226) 9.513 1.365 ( -1.964 -1.593 2.045) 3.252 1.448 ( 1.390 3.050 -1.036) 3.508 1.469 ( -4.265 -10.431 0.250) 11.272 1.609 ( 2.570 -6.464 -1.041) 7.034 1.725 ( 3.495 9.825 -1.301) 10.509 1.805 ( 0.908 4.280 0.550) 4.410 1.872 ( 2.834 3.113 -0.313) 4.222 1.949 ( 2.428 3.957 2.260) 5.164 1.964 ( 1.149 1.880 0.984) 2.413 1.987 ( 1.574 -0.646 -1.439) 2.229 2.051 ( -3.247 2.578 -1.458) 4.395 2.079 ( -4.646 -1.388 -2.965) 5.683 2.127 ( 3.424 2.288 -0.657) 4.170 2.186 ( 2.704 -0.614 0.962) 2.935 2.245 ( 3.581 -8.432 2.580) 9.518 2.291 ( -2.392 2.506 1.193) 3.664 2.324 ( -5.014 -6.419 0.581) 8.165 2.347 ( -2.642 -3.081 0.805) 4.138 2.526 ( 3.162 3.069 -0.127) 4.408 2.603 ( 3.256 0.693 0.685) 3.399 2.626 ( 1.247 -4.351 0.591) 4.565 2.658 ( 4.116 -2.405 -1.306) 4.943 2.745 ( -1.182 0.993 1.169) 1.937 2.778 ( 1.028 -2.702 -1.649) 3.328 2.813 ( -0.615 0.476 3.511) 3.596 2.847 ( -0.483 -1.264 -0.587) 1.475 2.992 ( 0.386 0.178 1.617) 1.672 3.015 ( -0.929 0.903 -6.895) 7.015 3.063 ( 2.116 -3.539 2.585) 4.867 3.082 ( 0.791 -3.204 -3.940) 5.140 3.272 ( 2.042 2.226 -0.517) 3.065 3.298 ( 3.186 -0.416 -1.803) 3.685 3.363 ( -2.525 1.539 0.127) 2.960 3.409 ( -0.492 -2.434 2.364) 3.428 3.519 ( -2.533 2.744 1.795) 4.143 3.556 ( -2.999 -0.576 0.970) 3.205 3.680 ( -3.809 7.215 -1.104) 8.233 3.762 ( -0.281 2.583 2.138) 3.365 3.808 ( 0.334 -2.619 -0.840) 2.771 3.867 ( -1.179 -6.538 0.092) 6.644 3.913 ( 0.578 0.763 -0.425) 1.048 3.926 ( 0.527 -1.306 -0.252) 1.431 4.328 ( 0.647 1.453 0.228) 1.607 4.340 ( -1.276 0.100 0.080) 1.283 4.492 ( -2.858 2.954 -0.205) 4.115 4.527 ( -1.084 1.541 -0.108) 1.887 4.585 ( 0.036 -0.790 1.664) 1.843 4.604 ( -0.450 -4.457 -0.956) 4.581 4.662 ( -0.307 2.978 -0.309) 3.010 4.675 ( -0.077 0.397 0.112) 0.420 4.719 ( -0.106 0.520 0.498) 0.728 4.785 ( -2.336 -3.350 -0.704) 4.144 4.803 ( -0.975 -1.142 0.784) 1.693 4.848 ( -2.957 -2.181 -0.461) 3.703 5.109 ( 0.062 1.679 0.157) 1.687 5.134 ( -0.978 -0.102 -0.617) 1.161 5.204 ( -0.257 -0.287 -0.490) 0.623 5.227 ( -1.314 -1.201 -0.416) 1.828 5.352 ( 0.843 2.784 -0.206) 2.916 5.390 ( 1.730 -0.727 0.453) 1.930 5.483 ( 1.598 2.949 -0.686) 3.423 5.518 ( 1.762 0.131 -1.060) 2.060 5.544 ( 0.036 1.581 2.096) 2.626 5.568 ( 1.408 -0.274 1.858) 2.347 5.647 ( -1.494 -0.087 0.381) 1.545 5.678 ( 0.637 -3.014 -0.624) 3.143 5.693 ( 0.299 -0.347 -0.120) 0.473 5.748 ( 0.546 -5.477 -1.930) 5.832 5.880 ( 0.155 0.718 0.904) 1.165 5.905 ( 0.437 -1.074 -0.064) 1.161 6.004 ( -1.630 3.984 -0.313) 4.316 6.043 ( -2.182 1.323 -0.495) 2.600 6.099 ( 0.249 1.974 1.141) 2.293 6.128 ( -2.868 0.232 0.383) 2.902 6.158 ( -2.165 0.270 -0.340) 2.208 6.211 ( -0.302 -3.662 -0.076) 3.675 6.370 ( -0.613 2.191 0.542) 2.339 6.404 ( 0.944 -1.188 -0.765) 1.699 6.453 ( 2.321 4.371 0.173) 4.952 6.536 ( 2.411 -3.470 -0.782) 4.297 6.614 ( 0.851 2.316 0.424) 2.503 6.654 ( 0.059 -1.415 -0.287) 1.445 6.661 ( 0.971 0.820 0.248) 1.295 6.703 ( 0.351 -2.243 -0.051) 2.271 7.076 ( 0.029 0.872 0.044) 0.874 7.096 ( -0.367 -0.814 -0.021) 0.893 7.491 ( -0.136 1.326 -0.022) 1.333 7.531 ( -0.324 -2.322 -0.119) 2.347 7.539 ( 0.051 1.416 0.194) 1.430 7.575 ( 0.231 -2.031 -0.017) 2.044 7.942 ( -0.309 -0.267 0.045) 0.411 7.945 ( -0.411 -0.439 -0.085) 0.608 7.971 ( -0.429 -0.274 0.031) 0.510 7.975 ( -0.396 -0.459 0.032) 0.607 ======================= Grid point 24 (16/56) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.000 8.291 -0.000) 8.291 1.328 ( 0.000 3.190 0.000) 3.190 1.354 ( 0.000 -1.078 -0.000) 1.078 1.414 ( 0.000 -13.367 -0.000) 13.367 1.476 ( 0.000 8.890 0.000) 8.890 1.657 ( 0.000 -4.096 -0.000) 4.096 1.751 ( 0.000 8.054 0.000) 8.054 1.849 ( -0.000 14.053 0.000) 14.053 1.870 ( 0.000 -1.206 -0.000) 1.206 1.922 ( 0.000 6.023 -0.000) 6.023 1.951 ( -0.000 2.886 -0.000) 2.886 2.016 ( -0.000 4.602 -0.000) 4.602 2.051 ( 0.000 -1.326 0.000) 1.326 2.054 ( -0.000 -1.464 0.000) 1.464 2.183 ( 0.000 4.480 -0.000) 4.480 2.198 ( -0.000 -9.503 0.000) 9.503 2.246 ( 0.000 2.285 0.000) 2.285 2.272 ( -0.000 -12.639 -0.000) 12.639 2.304 ( 0.000 -2.421 0.000) 2.421 2.305 ( -0.000 -4.645 -0.000) 4.645 2.570 ( 0.000 1.243 -0.000) 1.243 2.612 ( 0.000 0.928 0.000) 0.928 2.638 ( 0.000 -3.614 -0.000) 3.614 2.684 ( 0.000 -5.499 0.000) 5.499 2.767 ( 0.000 2.775 0.000) 2.775 2.799 ( -0.000 -0.560 -0.000) 0.560 2.821 ( 0.000 0.676 0.000) 0.676 2.839 ( 0.000 -0.140 -0.000) 0.140 2.982 ( -0.000 1.173 -0.000) 1.173 3.009 ( 0.000 -1.988 0.000) 1.988 3.084 ( 0.000 -1.843 -0.000) 1.843 3.093 ( 0.000 -2.792 0.000) 2.792 3.302 ( 0.000 1.622 0.000) 1.622 3.317 ( 0.000 0.590 0.000) 0.590 3.356 ( 0.000 2.646 -0.000) 2.646 3.399 ( 0.000 -1.531 0.000) 1.531 3.490 ( 0.000 1.165 0.000) 1.165 3.514 ( 0.000 -1.391 -0.000) 1.391 3.642 ( 0.000 7.526 -0.000) 7.526 3.740 ( 0.000 1.827 -0.000) 1.827 3.832 ( 0.000 -2.270 0.000) 2.270 3.836 ( -0.000 -6.107 -0.000) 6.107 3.921 ( 0.000 0.903 -0.000) 0.903 3.938 ( 0.000 -1.275 0.000) 1.275 4.328 ( 0.000 1.769 0.000) 1.769 4.337 ( 0.000 1.952 0.000) 1.952 4.466 ( 0.000 0.006 -0.000) 0.006 4.489 ( 0.000 -1.520 0.000) 1.520 4.584 ( 0.000 -1.195 0.000) 1.195 4.596 ( 0.000 -2.151 -0.000) 2.151 4.655 ( 0.000 4.576 -0.000) 4.576 4.677 ( 0.000 1.437 0.000) 1.437 4.750 ( 0.000 -2.202 0.000) 2.202 4.753 ( -0.000 -0.798 -0.000) 0.798 4.797 ( -0.000 -2.784 -0.000) 2.784 4.805 ( 0.000 -2.025 -0.000) 2.025 5.110 ( 0.000 2.014 0.000) 2.014 5.123 ( 0.000 0.949 -0.000) 0.949 5.208 ( 0.000 -1.820 0.000) 1.820 5.209 ( -0.000 -0.639 -0.000) 0.639 5.360 ( 0.000 3.556 0.000) 3.556 5.408 ( 0.000 -0.973 -0.000) 0.973 5.497 ( 0.000 3.090 -0.000) 3.090 5.536 ( 0.000 0.112 -0.000) 0.112 5.559 ( 0.000 1.326 0.000) 1.326 5.568 ( -0.000 1.482 -0.000) 1.482 5.630 ( 0.000 0.400 0.000) 0.400 5.684 ( 0.000 -2.582 0.000) 2.582 5.709 ( 0.000 -1.311 0.000) 1.311 5.755 ( 0.000 -6.257 -0.000) 6.257 5.880 ( 0.000 0.026 0.000) 0.026 5.908 ( 0.000 -1.777 -0.000) 1.777 5.979 ( -0.000 4.691 -0.000) 4.691 6.030 ( 0.000 -0.878 0.000) 0.878 6.088 ( 0.000 1.627 -0.000) 1.627 6.114 ( -0.000 4.206 -0.000) 4.206 6.125 ( 0.000 -1.840 0.000) 1.840 6.209 ( 0.000 -4.417 0.000) 4.417 6.364 ( 0.000 2.903 -0.000) 2.903 6.413 ( 0.000 -2.108 -0.000) 2.108 6.477 ( 0.000 4.898 0.000) 4.898 6.559 ( 0.000 -2.601 -0.000) 2.601 6.625 ( 0.000 1.697 -0.000) 1.697 6.653 ( 0.000 -1.478 0.000) 1.478 6.674 ( 0.000 0.556 -0.000) 0.556 6.706 ( 0.000 -1.772 -0.000) 1.772 7.079 ( 0.000 0.538 -0.000) 0.538 7.089 ( -0.000 -0.477 0.000) 0.477 7.489 ( 0.000 1.175 0.000) 1.175 7.528 ( 0.000 -2.333 -0.000) 2.333 7.540 ( 0.000 1.552 0.000) 1.552 7.577 ( 0.000 -2.041 -0.000) 2.041 7.938 ( 0.000 -0.301 -0.000) 0.301 7.941 ( 0.000 -0.367 0.000) 0.367 7.967 ( 0.000 -0.231 -0.000) 0.231 7.971 ( 0.000 -0.482 0.000) 0.482 ======================= Grid point 49 (17/56) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -0.965 0.000 20.235) 20.258 0.392 ( -2.783 0.000 19.142) 19.343 0.739 ( 1.732 0.000 36.479) 36.520 0.886 ( 2.468 0.000 -4.152) 4.830 1.172 ( -0.924 0.000 -19.870) 19.891 1.529 ( -4.912 0.000 -0.437) 4.932 1.597 ( 2.957 0.000 -3.216) 4.369 1.725 ( 4.286 0.000 -2.725) 5.079 1.921 ( -0.679 0.000 1.489) 1.637 1.922 ( -2.327 0.000 2.285) 3.262 1.941 ( 4.813 0.000 -2.795) 5.565 1.962 ( -8.375 0.000 -1.168) 8.456 2.103 ( 2.362 0.000 2.685) 3.576 2.134 ( -0.307 0.000 0.652) 0.720 2.211 ( -1.704 0.000 0.783) 1.875 2.215 ( 2.589 0.000 2.431) 3.552 2.290 ( 1.244 0.000 1.371) 1.851 2.414 ( 1.228 0.000 -4.046) 4.228 2.489 ( -3.616 0.000 -5.091) 6.245 2.521 ( 3.857 0.000 -4.264) 5.749 2.561 ( -0.769 0.000 -0.215) 0.798 2.617 ( -6.418 0.000 -1.596) 6.613 2.686 ( 1.333 0.000 -1.901) 2.322 2.707 ( 1.628 0.000 -4.457) 4.745 2.754 ( 4.931 0.000 4.301) 6.543 2.780 ( 0.360 0.000 1.251) 1.302 2.908 ( -1.721 0.000 -2.110) 2.723 2.980 ( -0.863 0.000 -3.767) 3.864 3.071 ( -0.761 0.000 0.327) 0.828 3.099 ( 1.476 0.000 -1.079) 1.829 3.119 ( -3.931 0.000 2.183) 4.496 3.200 ( 2.228 0.000 -1.541) 2.709 3.321 ( 0.080 0.000 1.337) 1.340 3.330 ( -3.156 0.000 4.557) 5.543 3.409 ( -0.890 0.000 -0.300) 0.939 3.491 ( 0.506 0.000 1.550) 1.630 3.516 ( 0.351 0.000 -2.735) 2.758 3.544 ( 1.974 0.000 2.109) 2.888 3.726 ( -1.145 0.000 1.073) 1.569 3.768 ( -0.685 0.000 0.329) 0.760 3.853 ( 1.823 0.000 3.436) 3.890 3.855 ( -0.256 0.000 3.933) 3.941 4.005 ( 11.429 0.000 -1.951) 11.594 4.006 ( -0.780 0.000 -2.832) 2.938 4.320 ( 0.513 0.000 1.759) 1.832 4.435 ( -5.463 0.000 -3.436) 6.454 4.466 ( -2.918 0.000 -3.064) 4.232 4.467 ( 2.352 0.000 -2.169) 3.199 4.556 ( -0.828 0.000 2.069) 2.228 4.598 ( -0.955 0.000 0.533) 1.094 4.650 ( 0.597 0.000 4.309) 4.350 4.674 ( 7.001 0.000 1.897) 7.254 4.722 ( -5.640 0.000 0.185) 5.643 4.828 ( -3.308 0.000 -1.647) 3.696 4.861 ( 0.286 0.000 2.525) 2.541 4.875 ( -4.461 0.000 2.880) 5.310 5.123 ( 2.510 0.000 -3.953) 4.683 5.169 ( 0.718 0.000 -5.574) 5.620 5.270 ( -2.785 0.000 3.338) 4.347 5.314 ( 0.234 0.000 0.443) 0.501 5.345 ( -0.175 0.000 -0.510) 0.540 5.384 ( 0.509 0.000 -2.052) 2.114 5.450 ( -1.191 0.000 0.756) 1.411 5.481 ( 1.308 0.000 -0.582) 1.432 5.530 ( 0.116 0.000 -0.055) 0.128 5.551 ( 0.543 0.000 -0.634) 0.835 5.598 ( 4.456 0.000 1.129) 4.597 5.604 ( -0.574 0.000 2.111) 2.188 5.839 ( 0.065 0.000 0.342) 0.348 5.863 ( 2.006 0.000 -2.051) 2.868 5.875 ( 7.561 0.000 -1.117) 7.643 5.926 ( -3.466 0.000 -2.379) 4.205 6.004 ( -2.759 0.000 2.658) 3.831 6.091 ( 2.801 0.000 -0.370) 2.825 6.116 ( 1.427 0.000 2.438) 2.825 6.157 ( 1.080 0.000 -0.321) 1.126 6.172 ( -3.288 0.000 -0.057) 3.288 6.180 ( 0.637 0.000 -0.697) 0.944 6.245 ( 1.332 0.000 1.004) 1.668 6.257 ( -1.881 0.000 0.275) 1.901 6.403 ( 2.659 0.000 2.586) 3.709 6.470 ( -6.416 0.000 -0.869) 6.475 6.601 ( -0.204 0.000 -0.408) 0.456 6.630 ( -0.446 0.000 -1.348) 1.420 6.745 ( -0.511 0.000 0.520) 0.729 6.772 ( 0.431 0.000 -0.562) 0.708 7.057 ( 0.223 0.000 0.195) 0.297 7.074 ( -0.103 0.000 -0.524) 0.534 7.503 ( 0.154 0.000 0.331) 0.364 7.514 ( -0.255 0.000 -0.083) 0.268 7.601 ( 0.123 0.000 0.192) 0.228 7.613 ( -0.011 0.000 -0.301) 0.301 7.965 ( 0.013 0.000 -0.363) 0.363 7.978 ( -0.044 0.000 -1.361) 1.362 8.046 ( -0.012 0.000 1.564) 1.564 8.072 ( 0.259 0.000 0.079) 0.271 ======================= Grid point 50 (18/56) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 14.481 0.000 9.393) 17.261 0.570 ( 15.992 0.000 11.704) 19.817 0.884 ( 5.235 0.000 13.290) 14.284 1.083 ( 20.583 0.000 14.081) 24.939 1.120 ( -3.524 0.000 -14.022) 14.458 1.474 ( 0.361 0.000 -4.218) 4.234 1.641 ( 0.553 0.000 2.567) 2.626 1.718 ( -4.086 0.000 3.783) 5.569 1.806 ( -7.443 0.000 7.915) 10.865 1.829 ( -1.486 0.000 -6.311) 6.484 1.959 ( -3.730 0.000 0.105) 3.732 1.997 ( 4.401 0.000 -5.404) 6.969 2.103 ( 0.034 0.000 -1.378) 1.379 2.166 ( 4.038 0.000 -0.766) 4.110 2.268 ( 2.774 0.000 -2.313) 3.612 2.270 ( 2.339 0.000 2.923) 3.744 2.307 ( 0.323 0.000 2.524) 2.545 2.380 ( 2.440 0.000 -3.573) 4.327 2.395 ( -8.254 0.000 -4.527) 9.413 2.482 ( -2.929 0.000 -3.196) 4.335 2.509 ( -2.967 0.000 -0.560) 3.019 2.565 ( -2.311 0.000 1.382) 2.693 2.663 ( -5.545 0.000 -2.424) 6.051 2.747 ( 0.289 0.000 -3.379) 3.391 2.783 ( 2.403 0.000 4.515) 5.115 2.836 ( 7.567 0.000 -0.528) 7.586 2.958 ( 3.184 0.000 -1.035) 3.348 3.002 ( 1.365 0.000 -0.283) 1.394 3.022 ( 1.739 0.000 -1.449) 2.264 3.136 ( 1.944 0.000 -2.967) 3.547 3.147 ( 3.448 0.000 1.671) 3.831 3.235 ( -0.308 0.000 1.703) 1.731 3.296 ( 0.702 0.000 2.757) 2.845 3.297 ( -2.185 0.000 2.040) 2.989 3.356 ( -4.166 0.000 -0.630) 4.213 3.460 ( -3.693 0.000 -2.110) 4.253 3.514 ( 0.185 0.000 1.403) 1.415 3.557 ( -0.378 0.000 2.274) 2.305 3.726 ( -1.429 0.000 0.818) 1.647 3.733 ( -2.548 0.000 -1.106) 2.778 3.841 ( -3.155 0.000 2.516) 4.035 3.885 ( -1.175 0.000 0.550) 1.298 3.930 ( -2.459 0.000 -0.034) 2.459 4.194 ( 1.426 0.000 -5.110) 5.305 4.344 ( 0.860 0.000 -0.276) 0.903 4.387 ( -2.770 0.000 -2.696) 3.865 4.422 ( -1.578 0.000 -1.134) 1.944 4.485 ( 0.115 0.000 -3.595) 3.597 4.558 ( -1.791 0.000 -0.235) 1.806 4.562 ( 3.222 0.000 -4.441) 5.487 4.610 ( -1.348 0.000 0.677) 1.509 4.663 ( -0.923 0.000 4.339) 4.436 4.741 ( -3.194 0.000 1.608) 3.576 4.761 ( -0.765 0.000 0.727) 1.055 4.892 ( 3.218 0.000 3.059) 4.440 4.917 ( 5.186 0.000 1.943) 5.538 5.161 ( 1.021 0.000 -2.099) 2.334 5.199 ( 1.838 0.000 -6.659) 6.908 5.251 ( -0.097 0.000 2.384) 2.386 5.306 ( -0.807 0.000 0.748) 1.100 5.329 ( -0.620 0.000 -1.067) 1.234 5.389 ( -0.141 0.000 -0.930) 0.941 5.440 ( -0.163 0.000 -0.841) 0.856 5.474 ( -2.198 0.000 0.314) 2.220 5.518 ( -2.050 0.000 -0.843) 2.216 5.541 ( 0.925 0.000 1.504) 1.765 5.596 ( 0.137 0.000 0.646) 0.660 5.676 ( 2.023 0.000 -1.262) 2.385 5.822 ( -1.597 0.000 0.296) 1.624 5.828 ( -4.397 0.000 -0.862) 4.481 5.918 ( 2.527 0.000 -3.601) 4.399 5.973 ( -0.903 0.000 0.042) 0.903 5.977 ( 0.932 0.000 -0.514) 1.065 6.096 ( -2.527 0.000 1.898) 3.160 6.106 ( 0.613 0.000 0.473) 0.775 6.129 ( -2.110 0.000 -0.735) 2.234 6.214 ( 0.951 0.000 -0.369) 1.020 6.217 ( 2.862 0.000 -3.423) 4.461 6.229 ( 0.610 0.000 1.929) 2.023 6.318 ( 4.745 0.000 -2.556) 5.390 6.367 ( -1.972 0.000 2.004) 2.811 6.460 ( 2.182 0.000 2.599) 3.394 6.615 ( 1.681 0.000 0.118) 1.685 6.690 ( 4.177 0.000 -5.261) 6.717 6.735 ( -0.445 0.000 0.277) 0.524 6.780 ( 0.354 0.000 -0.113) 0.371 7.063 ( 0.318 0.000 0.406) 0.515 7.077 ( 0.472 0.000 -0.787) 0.918 7.505 ( -0.068 0.000 0.398) 0.403 7.506 ( -0.402 0.000 -0.220) 0.458 7.602 ( -0.003 0.000 0.281) 0.281 7.614 ( 0.085 0.000 -0.369) 0.379 7.962 ( -0.221 0.000 -0.354) 0.417 7.973 ( -0.375 0.000 -1.302) 1.354 8.041 ( -0.541 0.000 1.441) 1.540 8.050 ( -1.728 0.000 1.793) 2.491 ======================= Grid point 51 (19/56) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 11.150 0.000 0.548) 11.163 0.893 ( 13.917 0.000 14.023) 19.757 0.980 ( 6.330 0.000 2.901) 6.963 1.078 ( 0.731 0.000 0.311) 0.795 1.473 ( 8.775 0.000 5.499) 10.355 1.548 ( 6.472 0.000 -8.879) 10.987 1.606 ( -0.969 0.000 4.993) 5.086 1.665 ( -3.543 0.000 0.742) 3.620 1.678 ( -0.230 0.000 11.833) 11.835 1.848 ( -6.142 0.000 -1.306) 6.279 1.862 ( 4.389 0.000 -7.332) 8.545 1.978 ( -2.878 0.000 0.013) 2.878 2.139 ( -2.492 0.000 -12.981) 13.218 2.201 ( -8.065 0.000 -4.044) 9.022 2.201 ( -2.032 0.000 1.730) 2.668 2.246 ( 3.325 0.000 4.807) 5.845 2.314 ( -0.017 0.000 0.584) 0.585 2.355 ( -7.502 0.000 -2.309) 7.849 2.417 ( -3.153 0.000 -3.076) 4.405 2.451 ( 8.786 0.000 -0.943) 8.837 2.515 ( 2.898 0.000 3.470) 4.521 2.562 ( 7.981 0.000 -0.166) 7.983 2.699 ( -2.525 0.000 -4.233) 4.929 2.709 ( 7.278 0.000 -0.770) 7.319 2.853 ( 2.231 0.000 2.646) 3.461 2.899 ( -2.739 0.000 -1.845) 3.302 3.011 ( 3.049 0.000 1.640) 3.462 3.036 ( 2.751 0.000 3.283) 4.283 3.111 ( 2.021 0.000 -2.713) 3.383 3.162 ( 0.139 0.000 -2.721) 2.724 3.166 ( -3.606 0.000 2.257) 4.254 3.206 ( -2.345 0.000 1.246) 2.656 3.237 ( -0.766 0.000 -2.804) 2.907 3.310 ( 2.306 0.000 2.255) 3.225 3.310 ( -0.929 0.000 2.933) 3.076 3.383 ( -3.479 0.000 -0.772) 3.563 3.520 ( 1.024 0.000 -1.334) 1.682 3.541 ( -1.372 0.000 2.536) 2.883 3.658 ( -4.925 0.000 -1.509) 5.151 3.710 ( 0.639 0.000 0.653) 0.913 3.738 ( -6.767 0.000 0.830) 6.818 3.794 ( -1.936 0.000 -1.444) 2.415 3.961 ( 0.534 0.000 3.969) 4.004 4.167 ( -2.423 0.000 -1.635) 2.923 4.290 ( -5.366 0.000 1.126) 5.483 4.335 ( -1.091 0.000 -5.300) 5.411 4.397 ( -0.681 0.000 1.207) 1.385 4.451 ( -2.450 0.000 -3.228) 4.053 4.569 ( 2.385 0.000 1.526) 2.831 4.571 ( -0.553 0.000 -1.817) 1.899 4.629 ( -0.440 0.000 7.189) 7.203 4.644 ( -5.165 0.000 -3.525) 6.253 4.690 ( 3.399 0.000 -8.638) 9.282 4.749 ( -0.934 0.000 4.696) 4.788 4.960 ( 3.277 0.000 3.293) 4.645 5.011 ( 3.470 0.000 1.415) 3.747 5.167 ( -0.012 0.000 0.634) 0.635 5.227 ( 0.980 0.000 -4.028) 4.145 5.243 ( -0.772 0.000 1.225) 1.448 5.300 ( 0.512 0.000 -2.294) 2.351 5.342 ( 1.669 0.000 -2.287) 2.831 5.369 ( -2.023 0.000 -0.388) 2.060 5.414 ( -2.908 0.000 0.916) 3.049 5.427 ( -0.942 0.000 -2.498) 2.670 5.507 ( 1.008 0.000 0.530) 1.139 5.561 ( 0.935 0.000 2.183) 2.375 5.609 ( 0.719 0.000 0.106) 0.727 5.682 ( -1.154 0.000 -0.300) 1.192 5.752 ( -3.146 0.000 1.004) 3.303 5.789 ( -1.301 0.000 -0.480) 1.387 5.948 ( -0.266 0.000 0.059) 0.272 5.980 ( 0.426 0.000 2.254) 2.294 5.983 ( 2.212 0.000 -3.944) 4.522 6.038 ( -4.758 0.000 1.602) 5.020 6.055 ( -0.825 0.000 0.964) 1.269 6.165 ( 2.119 0.000 -4.567) 5.035 6.208 ( -0.300 0.000 1.198) 1.235 6.236 ( 0.007 0.000 -1.871) 1.871 6.266 ( 1.515 0.000 1.721) 2.293 6.366 ( 1.134 0.000 -3.734) 3.903 6.389 ( 2.332 0.000 1.818) 2.957 6.478 ( -0.167 0.000 1.134) 1.146 6.656 ( 1.865 0.000 0.752) 2.011 6.731 ( 0.206 0.000 0.772) 0.799 6.740 ( 0.776 0.000 -4.557) 4.622 6.787 ( 0.361 0.000 0.276) 0.454 7.066 ( -0.038 0.000 0.656) 0.657 7.094 ( 1.104 0.000 -1.484) 1.850 7.501 ( -0.278 0.000 0.360) 0.455 7.501 ( -0.078 0.000 -0.264) 0.275 7.601 ( -0.161 0.000 0.401) 0.432 7.616 ( 0.093 0.000 -0.386) 0.397 7.957 ( -0.224 0.000 -0.434) 0.488 7.966 ( -0.330 0.000 -1.189) 1.234 8.023 ( -0.917 0.000 2.067) 2.261 8.029 ( -0.537 0.000 1.316) 1.421 ======================= Grid point 52 (20/56) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 5.693 0.000 4.167) 7.055 1.002 ( 0.707 0.000 13.363) 13.381 1.115 ( -1.162 0.000 2.794) 3.026 1.170 ( 2.754 0.000 9.756) 10.137 1.331 ( -8.270 0.000 -8.704) 12.006 1.550 ( -7.492 0.000 -1.480) 7.637 1.629 ( 1.043 0.000 -2.604) 2.805 1.634 ( 2.422 0.000 2.761) 3.673 1.757 ( -0.837 0.000 -1.211) 1.472 1.871 ( 7.490 0.000 1.974) 7.746 1.937 ( 1.985 0.000 -0.552) 2.060 1.989 ( 5.206 0.000 -1.461) 5.407 2.050 ( -7.263 0.000 -2.665) 7.736 2.079 ( -2.303 0.000 -2.523) 3.416 2.130 ( -1.288 0.000 -12.958) 13.022 2.273 ( -3.006 0.000 2.589) 3.967 2.297 ( 0.094 0.000 1.863) 1.865 2.299 ( 0.411 0.000 4.125) 4.146 2.404 ( 0.807 0.000 -0.220) 0.837 2.584 ( 4.170 0.000 -2.179) 4.705 2.593 ( 4.602 0.000 2.331) 5.159 2.663 ( -0.697 0.000 -0.718) 1.001 2.668 ( -0.365 0.000 -3.275) 3.296 2.765 ( -9.350 0.000 0.355) 9.357 2.866 ( -0.754 0.000 1.700) 1.859 2.892 ( 7.776 0.000 1.770) 7.975 3.017 ( -0.934 0.000 2.412) 2.586 3.059 ( 0.409 0.000 0.231) 0.470 3.079 ( 1.070 0.000 -0.273) 1.105 3.120 ( -3.964 0.000 -2.620) 4.752 3.153 ( -0.558 0.000 -1.847) 1.929 3.157 ( -0.145 0.000 -0.493) 0.514 3.230 ( -3.790 0.000 0.985) 3.916 3.317 ( 4.747 0.000 0.210) 4.751 3.380 ( 3.467 0.000 -0.160) 3.471 3.390 ( 2.786 0.000 1.725) 3.277 3.487 ( -4.363 0.000 2.317) 4.940 3.538 ( -0.816 0.000 -1.485) 1.694 3.621 ( -2.867 0.000 -1.328) 3.160 3.625 ( 3.195 0.000 -0.275) 3.207 3.752 ( 2.532 0.000 1.832) 3.126 3.802 ( 1.105 0.000 -1.629) 1.968 3.935 ( -1.824 0.000 4.926) 5.253 4.121 ( -2.233 0.000 -2.262) 3.179 4.205 ( -2.102 0.000 0.121) 2.106 4.338 ( 1.594 0.000 -4.112) 4.410 4.394 ( 0.166 0.000 0.212) 0.269 4.434 ( 1.016 0.000 -1.116) 1.509 4.538 ( -4.015 0.000 -3.175) 5.119 4.549 ( -1.392 0.000 -1.680) 2.182 4.628 ( 1.564 0.000 0.730) 1.726 4.632 ( 0.613 0.000 6.665) 6.693 4.738 ( 1.640 0.000 -6.952) 7.143 4.742 ( 0.730 0.000 3.676) 3.748 5.009 ( 1.565 0.000 3.847) 4.153 5.041 ( -0.420 0.000 0.719) 0.832 5.169 ( -0.060 0.000 1.376) 1.378 5.225 ( -0.612 0.000 0.122) 0.624 5.241 ( 0.460 0.000 -0.308) 0.554 5.293 ( -1.957 0.000 -4.123) 4.564 5.354 ( 1.632 0.000 -1.103) 1.969 5.377 ( -1.118 0.000 -0.853) 1.407 5.380 ( 2.097 0.000 -2.333) 3.137 5.424 ( 0.875 0.000 -2.412) 2.566 5.532 ( 0.789 0.000 1.302) 1.522 5.571 ( -0.019 0.000 1.129) 1.129 5.605 ( -1.193 0.000 1.143) 1.652 5.645 ( -2.089 0.000 0.644) 2.186 5.721 ( 0.430 0.000 1.941) 1.988 5.780 ( 0.406 0.000 -0.912) 0.999 5.938 ( -5.079 0.000 1.148) 5.207 5.944 ( 0.119 0.000 0.434) 0.450 6.003 ( 1.570 0.000 0.608) 1.683 6.007 ( 0.552 0.000 1.085) 1.217 6.081 ( 2.710 0.000 -2.855) 3.936 6.172 ( -1.386 0.000 -5.707) 5.873 6.202 ( -0.575 0.000 1.515) 1.620 6.239 ( 0.437 0.000 -0.987) 1.080 6.279 ( -0.210 0.000 1.950) 1.962 6.367 ( -1.039 0.000 -2.252) 2.480 6.442 ( 2.790 0.000 1.030) 2.974 6.464 ( -1.127 0.000 0.063) 1.129 6.671 ( -0.307 0.000 0.378) 0.487 6.736 ( -0.623 0.000 -2.618) 2.691 6.743 ( 0.804 0.000 1.636) 1.823 6.794 ( 0.410 0.000 -0.177) 0.446 7.061 ( -0.376 0.000 0.595) 0.703 7.111 ( 0.460 0.000 -1.599) 1.664 7.496 ( -0.177 0.000 0.167) 0.243 7.504 ( 0.321 0.000 -0.149) 0.354 7.597 ( -0.154 0.000 0.434) 0.460 7.617 ( 0.002 0.000 -0.330) 0.330 7.955 ( 0.012 0.000 -0.541) 0.541 7.963 ( 0.058 0.000 -1.137) 1.138 8.014 ( -0.107 0.000 1.879) 1.882 8.023 ( -0.009 0.000 1.304) 1.304 ======================= Grid point 53 (21/56) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -16.686 0.000 13.002) 21.154 0.941 ( -13.801 0.000 5.825) 14.979 0.976 ( -6.298 0.000 -0.394) 6.310 1.109 ( 5.975 0.000 -0.796) 6.027 1.308 ( -8.028 0.000 3.348) 8.698 1.427 ( -2.440 0.000 -2.767) 3.690 1.600 ( -0.384 0.000 7.260) 7.270 1.666 ( 0.284 0.000 2.489) 2.505 1.783 ( 2.098 0.000 -2.169) 3.018 1.873 ( -6.360 0.000 0.459) 6.377 2.003 ( 3.794 0.000 -1.241) 3.992 2.007 ( 5.488 0.000 -3.701) 6.620 2.014 ( -1.362 0.000 -1.483) 2.013 2.097 ( 4.303 0.000 -4.688) 6.364 2.191 ( -3.650 0.000 0.419) 3.674 2.219 ( 3.948 0.000 -3.322) 5.160 2.337 ( 6.340 0.000 -1.221) 6.456 2.347 ( 3.542 0.000 1.910) 4.024 2.438 ( 4.664 0.000 -1.039) 4.778 2.520 ( -11.042 0.000 -4.583) 11.955 2.550 ( -11.367 0.000 1.693) 11.492 2.636 ( 1.429 0.000 -2.117) 2.554 2.648 ( -1.154 0.000 4.526) 4.671 2.667 ( 1.714 0.000 -4.447) 4.765 2.818 ( -4.264 0.000 -0.425) 4.285 2.958 ( -4.777 0.000 -2.122) 5.227 2.983 ( -1.731 0.000 2.298) 2.877 3.004 ( -2.194 0.000 3.067) 3.771 3.101 ( 1.414 0.000 -0.868) 1.659 3.111 ( -0.925 0.000 -0.982) 1.350 3.179 ( 1.411 0.000 -0.643) 1.551 3.190 ( 5.210 0.000 2.120) 5.625 3.301 ( 8.171 0.000 -0.548) 8.189 3.343 ( -4.172 0.000 2.192) 4.713 3.410 ( -0.774 0.000 0.155) 0.790 3.425 ( 2.965 0.000 0.616) 3.028 3.430 ( 0.747 0.000 -0.927) 1.190 3.503 ( -1.923 0.000 0.880) 2.115 3.667 ( 5.996 0.000 -0.773) 6.045 3.741 ( 6.754 0.000 1.005) 6.829 3.770 ( -0.462 0.000 1.188) 1.275 3.799 ( -0.347 0.000 -3.283) 3.302 3.936 ( 1.235 0.000 6.278) 6.398 4.062 ( -4.011 0.000 -3.289) 5.187 4.251 ( 6.157 0.000 -1.284) 6.289 4.372 ( -0.184 0.000 0.150) 0.237 4.403 ( 2.281 0.000 -3.653) 4.307 4.479 ( 2.197 0.000 -1.122) 2.467 4.506 ( 1.397 0.000 -1.405) 1.981 4.530 ( 0.539 0.000 -0.091) 0.546 4.622 ( -1.830 0.000 0.944) 2.059 4.643 ( 0.105 0.000 2.285) 2.287 4.758 ( 0.489 0.000 -2.397) 2.446 4.784 ( 3.016 0.000 1.729) 3.477 4.997 ( -3.775 0.000 0.568) 3.818 5.027 ( 0.522 0.000 2.601) 2.653 5.143 ( -2.348 0.000 -1.052) 2.573 5.233 ( -1.819 0.000 -4.078) 4.465 5.245 ( 2.358 0.000 1.341) 2.713 5.275 ( 0.821 0.000 -0.378) 0.904 5.363 ( -0.137 0.000 -1.676) 1.682 5.396 ( 2.221 0.000 -1.394) 2.622 5.420 ( 1.954 0.000 -1.995) 2.793 5.459 ( 2.240 0.000 -1.388) 2.636 5.519 ( -1.974 0.000 2.841) 3.460 5.553 ( -1.438 0.000 -1.793) 2.298 5.594 ( 0.366 0.000 3.744) 3.762 5.607 ( -2.333 0.000 -0.919) 2.508 5.758 ( 2.789 0.000 1.584) 3.208 5.798 ( 1.045 0.000 -0.933) 1.401 5.844 ( -3.898 0.000 0.435) 3.922 5.952 ( 0.560 0.000 -0.433) 0.708 6.025 ( 1.441 0.000 1.965) 2.437 6.043 ( 2.384 0.000 -0.604) 2.459 6.127 ( -2.611 0.000 -4.368) 5.089 6.133 ( 2.242 0.000 -1.502) 2.699 6.174 ( -2.492 0.000 2.089) 3.251 6.244 ( -0.064 0.000 -0.961) 0.963 6.266 ( -0.662 0.000 1.795) 1.913 6.330 ( -2.639 0.000 -0.951) 2.806 6.436 ( -1.748 0.000 -0.624) 1.856 6.488 ( 1.747 0.000 0.407) 1.794 6.650 ( -1.655 0.000 0.440) 1.713 6.728 ( -0.061 0.000 -2.505) 2.506 6.754 ( 0.221 0.000 1.459) 1.476 6.797 ( -0.388 0.000 -2.052) 2.088 7.055 ( -0.179 0.000 0.258) 0.314 7.107 ( -0.823 0.000 -1.340) 1.573 7.495 ( 0.118 0.000 0.038) 0.124 7.511 ( 0.329 0.000 0.055) 0.334 7.596 ( 0.037 0.000 0.297) 0.299 7.616 ( -0.080 0.000 -0.276) 0.287 7.958 ( 0.218 0.000 -0.516) 0.560 7.967 ( 0.390 0.000 -1.194) 1.256 8.020 ( 0.718 0.000 2.083) 2.203 8.029 ( 0.530 0.000 1.414) 1.509 ======================= Grid point 54 (22/56) ======================= q-point: (-0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -14.721 0.000 12.019) 19.004 0.620 ( -16.740 0.000 12.613) 20.960 0.880 ( -3.512 0.000 -1.872) 3.980 0.974 ( -19.763 0.000 24.307) 31.327 1.170 ( 0.879 0.000 -16.016) 16.040 1.494 ( 7.055 0.000 -2.864) 7.614 1.615 ( -2.158 0.000 4.402) 4.903 1.668 ( 0.749 0.000 3.323) 3.406 1.821 ( 4.285 0.000 4.089) 5.923 1.846 ( 4.131 0.000 -4.327) 5.982 1.977 ( -2.808 0.000 1.005) 2.983 2.055 ( 1.396 0.000 -1.234) 1.863 2.128 ( 2.562 0.000 -2.727) 3.742 2.148 ( -4.735 0.000 -1.233) 4.893 2.163 ( 2.400 0.000 1.770) 2.982 2.237 ( 2.569 0.000 2.388) 3.508 2.305 ( -6.133 0.000 -5.935) 8.534 2.373 ( -3.318 0.000 -1.289) 3.559 2.403 ( 4.089 0.000 -3.299) 5.254 2.545 ( 6.403 0.000 -0.929) 6.470 2.572 ( -1.286 0.000 0.222) 1.305 2.601 ( 4.996 0.000 -0.132) 4.997 2.669 ( 3.430 0.000 -1.069) 3.593 2.687 ( 0.247 0.000 -3.515) 3.524 2.727 ( -4.175 0.000 1.000) 4.293 2.802 ( -7.090 0.000 -0.635) 7.118 2.972 ( -2.001 0.000 3.340) 3.893 3.001 ( 0.342 0.000 -3.313) 3.331 3.072 ( -2.372 0.000 -0.896) 2.536 3.091 ( -0.627 0.000 -0.681) 0.926 3.188 ( -0.489 0.000 -1.263) 1.355 3.227 ( -5.662 0.000 3.278) 6.543 3.280 ( 3.402 0.000 1.146) 3.590 3.379 ( -0.925 0.000 3.550) 3.669 3.402 ( -0.124 0.000 -1.329) 1.335 3.463 ( 2.627 0.000 -1.661) 3.109 3.488 ( 1.016 0.000 -0.177) 1.031 3.514 ( 2.988 0.000 2.905) 4.167 3.767 ( -0.163 0.000 0.362) 0.397 3.778 ( 2.901 0.000 -2.163) 3.619 3.789 ( 3.382 0.000 2.122) 3.992 3.875 ( 1.667 0.000 2.218) 2.775 3.958 ( -5.624 0.000 -3.175) 6.458 3.961 ( 2.801 0.000 1.335) 3.103 4.337 ( -1.912 0.000 0.312) 1.937 4.386 ( 6.181 0.000 -2.149) 6.544 4.487 ( 0.039 0.000 -2.584) 2.584 4.490 ( 3.911 0.000 -3.156) 5.026 4.555 ( 2.502 0.000 0.018) 2.502 4.577 ( 0.947 0.000 1.005) 1.381 4.588 ( 0.179 0.000 1.352) 1.364 4.627 ( -0.573 0.000 -1.441) 1.551 4.761 ( -0.104 0.000 3.073) 3.075 4.837 ( 1.913 0.000 -0.363) 1.947 4.911 ( -4.443 0.000 1.604) 4.724 5.022 ( -3.327 0.000 0.145) 3.331 5.095 ( -1.127 0.000 -5.636) 5.747 5.186 ( -2.187 0.000 -5.296) 5.729 5.297 ( 2.348 0.000 1.947) 3.050 5.300 ( 1.124 0.000 0.130) 1.131 5.370 ( 0.783 0.000 -2.178) 2.314 5.411 ( -7.108 0.000 -2.471) 7.526 5.441 ( 2.348 0.000 -0.753) 2.466 5.460 ( 1.575 0.000 0.927) 1.827 5.512 ( -0.321 0.000 2.123) 2.147 5.533 ( -0.507 0.000 -1.505) 1.588 5.563 ( 0.466 0.000 0.366) 0.593 5.606 ( 0.444 0.000 3.222) 3.252 5.791 ( 0.357 0.000 -0.020) 0.357 5.815 ( 2.773 0.000 0.395) 2.801 5.831 ( 0.970 0.000 0.898) 1.322 5.958 ( -0.217 0.000 -2.308) 2.318 6.065 ( 2.437 0.000 2.019) 3.165 6.070 ( -0.370 0.000 -3.470) 3.490 6.091 ( -4.827 0.000 3.616) 6.031 6.112 ( 2.293 0.000 0.696) 2.397 6.173 ( 0.866 0.000 -1.058) 1.367 6.235 ( -1.131 0.000 -0.973) 1.492 6.266 ( -3.461 0.000 -0.012) 3.461 6.266 ( 0.587 0.000 1.586) 1.691 6.397 ( -1.802 0.000 -0.089) 1.804 6.511 ( 0.585 0.000 -0.222) 0.625 6.618 ( -1.378 0.000 0.078) 1.380 6.714 ( -3.107 0.000 -5.465) 6.286 6.753 ( -0.306 0.000 0.963) 1.010 6.773 ( -1.218 0.000 -1.893) 2.250 7.054 ( 0.042 0.000 0.118) 0.125 7.085 ( -1.085 0.000 -0.767) 1.329 7.499 ( 0.245 0.000 0.116) 0.272 7.515 ( 0.087 0.000 0.073) 0.114 7.598 ( 0.148 0.000 0.178) 0.232 7.614 ( -0.080 0.000 -0.263) 0.275 7.962 ( 0.214 0.000 -0.408) 0.461 7.975 ( 0.334 0.000 -1.307) 1.349 8.041 ( 0.531 0.000 1.548) 1.636 8.044 ( 1.736 0.000 1.949) 2.610 ======================= Grid point 55 (23/56) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 2.158 17.754 12.199) 21.649 0.667 ( -0.039 17.641 13.868) 22.440 0.974 ( -0.759 10.555 2.293) 10.827 1.000 ( -0.676 21.108 16.506) 26.804 1.258 ( -1.371 7.821 -17.241) 18.981 1.532 ( -2.971 0.191 -0.658) 3.049 1.595 ( 3.223 -0.277 0.321) 3.250 1.737 ( 5.638 0.571 -3.103) 6.461 1.846 ( 1.346 -4.247 1.696) 4.767 1.876 ( 0.597 -4.271 -0.649) 4.361 1.901 ( -4.972 0.852 3.395) 6.080 1.980 ( -1.332 -1.451 2.113) 2.889 2.061 ( -2.650 -0.620 5.549) 6.180 2.135 ( 2.087 -2.599 -0.041) 3.333 2.168 ( -0.424 -1.361 2.211) 2.631 2.244 ( -0.052 1.304 -2.963) 3.238 2.295 ( 2.129 -0.490 0.627) 2.273 2.406 ( -0.857 -1.739 -1.372) 2.375 2.443 ( 4.374 -3.721 -0.865) 5.808 2.496 ( -3.355 -3.805 -1.683) 5.345 2.517 ( 0.163 0.601 -5.750) 5.784 2.613 ( -6.234 -0.749 -4.108) 7.503 2.673 ( -1.575 -2.184 -2.680) 3.799 2.693 ( 6.284 -0.719 -2.357) 6.750 2.775 ( 2.148 0.870 0.132) 2.321 2.791 ( 2.653 0.695 2.414) 3.654 2.856 ( -1.110 -4.688 1.386) 5.013 2.965 ( -6.090 -1.597 -1.231) 6.415 2.975 ( 2.121 -5.088 -4.722) 7.259 3.069 ( 2.057 -3.236 -2.273) 4.458 3.097 ( -0.203 -1.868 0.615) 1.977 3.154 ( -1.200 -2.157 -0.762) 2.583 3.351 ( -2.454 0.624 3.367) 4.212 3.397 ( -1.683 1.795 -0.949) 2.637 3.461 ( 0.633 4.481 2.631) 5.235 3.485 ( 0.342 -1.530 2.894) 3.292 3.515 ( 0.566 2.644 -1.093) 2.916 3.544 ( 1.252 -0.375 2.424) 2.754 3.695 ( -0.275 -3.717 2.509) 4.493 3.735 ( 2.488 -5.265 1.067) 5.920 3.808 ( -1.884 1.256 2.132) 3.110 3.873 ( -1.723 -0.810 -1.427) 2.380 3.930 ( 2.391 0.316 0.538) 2.471 4.006 ( 2.192 -1.466 -1.655) 3.114 4.398 ( 0.424 -1.119 -0.576) 1.328 4.411 ( -0.068 0.966 -1.605) 1.874 4.440 ( 1.066 -0.918 -0.639) 1.545 4.478 ( 0.343 0.252 -1.697) 1.749 4.549 ( -1.212 -0.162 -0.393) 1.285 4.570 ( -3.872 -0.870 -1.599) 4.279 4.666 ( 1.730 0.906 -0.306) 1.976 4.676 ( -2.145 -2.178 -0.354) 3.077 4.763 ( -0.720 2.371 4.035) 4.735 4.783 ( 2.678 5.556 2.690) 6.729 4.858 ( -1.678 -0.984 3.303) 3.833 5.000 ( 0.018 -0.246 -0.491) 0.550 5.066 ( -0.873 4.855 0.113) 4.934 5.144 ( 1.365 -1.717 -1.420) 2.613 5.272 ( 0.180 -1.055 0.857) 1.371 5.322 ( -0.623 0.183 -0.487) 0.812 5.406 ( -0.804 2.286 -1.531) 2.867 5.409 ( 0.163 -3.918 0.793) 4.001 5.449 ( -0.603 -1.216 -1.563) 2.070 5.472 ( 1.879 1.862 -1.605) 3.094 5.505 ( 0.301 0.730 1.463) 1.662 5.581 ( 2.526 -0.385 2.505) 3.578 5.600 ( -0.736 2.106 1.178) 2.522 5.608 ( 0.429 2.688 -0.581) 2.784 5.759 ( 2.198 -2.722 -0.047) 3.499 5.815 ( -1.627 -2.714 -2.279) 3.900 5.869 ( 0.542 -0.851 -1.947) 2.193 5.893 ( -0.494 -2.285 -0.040) 2.338 5.995 ( -1.620 -2.376 1.300) 3.156 6.070 ( 1.234 -2.061 -0.886) 2.561 6.129 ( -1.475 1.154 0.633) 1.977 6.150 ( 3.105 0.296 0.310) 3.134 6.189 ( -0.758 0.598 1.731) 1.982 6.222 ( -0.953 0.265 1.039) 1.435 6.249 ( 1.038 1.161 0.491) 1.633 6.301 ( -0.519 3.963 -2.387) 4.655 6.396 ( 0.518 0.384 2.699) 2.775 6.439 ( -1.794 0.852 1.621) 2.564 6.594 ( -0.702 -1.156 -0.208) 1.369 6.615 ( 0.207 -0.977 -1.216) 1.573 6.734 ( -0.415 -0.917 0.767) 1.265 6.771 ( 0.140 -0.465 -0.711) 0.861 7.068 ( 0.220 0.783 0.274) 0.859 7.083 ( -0.003 0.724 -0.395) 0.825 7.495 ( -0.138 -0.745 0.364) 0.841 7.512 ( 0.135 -0.182 -0.213) 0.310 7.602 ( 0.053 -0.707 -0.066) 0.712 7.637 ( 0.002 0.234 -2.025) 2.038 7.962 ( 0.014 -0.216 -0.386) 0.442 7.972 ( -0.026 -0.599 -1.189) 1.332 8.025 ( 0.047 -1.030 1.796) 2.071 8.063 ( 0.063 -1.406 0.073) 1.409 ======================= Grid point 56 (24/56) ======================= q-point: ( 0.17 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 7.143 13.567 11.079) 18.916 0.799 ( 10.090 13.963 12.793) 21.458 0.989 ( 1.957 9.395 1.663) 9.740 1.198 ( 13.321 11.144 5.662) 18.267 1.222 ( 1.139 9.072 -9.309) 13.049 1.506 ( 1.255 3.729 -2.065) 4.443 1.650 ( 1.041 -0.838 5.125) 5.296 1.745 ( -2.630 1.312 1.386) 3.249 1.786 ( -6.431 -1.823 2.718) 7.216 1.856 ( 0.188 2.607 -1.860) 3.208 1.931 ( -1.207 -0.590 0.554) 1.453 1.975 ( 3.535 -1.745 -0.977) 4.062 2.034 ( 2.104 -3.443 1.449) 4.287 2.153 ( -0.976 -4.671 2.037) 5.189 2.236 ( 3.953 -1.108 -2.448) 4.780 2.263 ( 0.115 -0.912 -1.961) 2.166 2.309 ( -0.469 0.112 1.314) 1.400 2.365 ( 0.919 -3.184 -1.976) 3.858 2.429 ( -7.498 1.920 -5.337) 9.402 2.471 ( 1.163 -0.183 -0.235) 1.201 2.504 ( 0.211 1.320 -1.911) 2.332 2.553 ( 0.073 -1.511 1.110) 1.876 2.640 ( -3.907 -3.129 -3.449) 6.079 2.698 ( -0.667 -2.979 1.715) 3.501 2.770 ( -1.343 0.958 -4.484) 4.777 2.836 ( 3.710 -2.886 0.438) 4.720 2.915 ( 3.334 -3.488 2.147) 5.281 2.975 ( 5.369 -2.447 -5.570) 8.114 3.019 ( 2.851 -5.202 -2.393) 6.397 3.051 ( -1.919 -0.411 0.063) 1.963 3.135 ( 2.657 -0.285 0.832) 2.799 3.159 ( 0.166 -4.494 0.043) 4.497 3.299 ( -1.149 -0.570 3.474) 3.703 3.375 ( -2.564 0.239 -0.074) 2.576 3.428 ( -1.787 6.704 2.411) 7.345 3.457 ( -2.347 -0.809 0.257) 2.496 3.509 ( -1.415 1.842 0.888) 2.487 3.549 ( -2.651 -1.979 1.917) 3.824 3.664 ( -2.138 -5.202 -0.156) 5.626 3.755 ( -2.513 -0.430 2.818) 3.800 3.800 ( 2.514 -1.689 -0.242) 3.039 3.850 ( -0.184 1.227 1.237) 1.752 3.941 ( -2.266 0.410 -0.409) 2.338 4.099 ( 5.248 -5.264 -2.555) 7.860 4.352 ( -3.776 -0.794 -1.102) 4.012 4.377 ( -3.238 -1.480 -0.586) 3.608 4.420 ( -1.858 1.879 -1.078) 2.854 4.479 ( -0.895 -2.064 -1.918) 2.956 4.542 ( 3.078 -0.715 -1.083) 3.340 4.553 ( -0.950 2.446 0.895) 2.772 4.633 ( -0.273 1.468 -1.322) 1.994 4.711 ( 1.015 1.917 1.472) 2.621 4.761 ( -0.630 0.522 -0.363) 0.896 4.804 ( -0.610 4.424 4.463) 6.314 4.861 ( 2.229 -2.242 1.159) 3.367 4.966 ( -2.608 3.150 -0.269) 4.098 5.064 ( 0.684 -2.431 -0.411) 2.558 5.188 ( 2.141 -3.408 -0.954) 4.136 5.262 ( -1.140 -0.321 0.584) 1.321 5.318 ( -0.238 0.814 -0.541) 1.006 5.372 ( -2.572 -0.837 -0.426) 2.738 5.422 ( 1.383 0.031 -0.713) 1.557 5.425 ( -1.651 0.741 -1.052) 2.093 5.474 ( -1.522 -0.486 0.452) 1.660 5.507 ( 0.416 0.559 0.820) 1.076 5.576 ( -0.883 4.315 -0.617) 4.447 5.625 ( 0.757 3.040 0.973) 3.281 5.649 ( 2.997 -2.154 -0.713) 3.759 5.768 ( -2.080 -2.992 -2.369) 4.346 5.823 ( 1.199 -4.171 1.253) 4.517 5.861 ( 1.850 -0.642 0.675) 2.071 5.921 ( 1.510 -1.015 -2.332) 2.958 5.981 ( 0.112 -2.795 -0.152) 2.802 6.075 ( -0.922 -2.020 0.915) 2.402 6.101 ( -0.377 0.138 -0.372) 0.547 6.137 ( -3.490 0.378 1.662) 3.884 6.190 ( 1.111 -0.021 -1.497) 1.864 6.218 ( 0.729 -0.152 1.348) 1.540 6.266 ( 0.484 2.463 0.032) 2.510 6.300 ( -0.641 -0.085 -0.118) 0.658 6.406 ( 1.825 3.761 0.959) 4.290 6.461 ( 1.984 0.871 1.906) 2.886 6.602 ( 1.519 -1.645 -0.397) 2.274 6.647 ( 2.581 -2.053 -1.759) 3.738 6.727 ( -0.296 -0.728 0.642) 1.015 6.773 ( 0.068 -0.753 -0.248) 0.796 7.070 ( 0.069 0.377 0.352) 0.520 7.087 ( 0.278 0.807 -0.466) 0.972 7.493 ( -0.090 -0.748 0.208) 0.782 7.512 ( -0.158 0.006 -0.048) 0.165 7.604 ( 0.068 -0.706 -0.070) 0.713 7.631 ( -0.468 0.389 -1.571) 1.685 7.959 ( -0.244 -0.240 -0.383) 0.514 7.968 ( -0.353 -0.574 -1.162) 1.343 8.021 ( -0.445 -0.956 1.698) 1.998 8.050 ( -1.196 -0.995 0.599) 1.667 ======================= Grid point 57 (25/56) ======================= q-point: ( 0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 14.177 6.342 4.486) 16.166 0.984 ( 6.103 5.877 11.651) 14.406 1.056 ( 6.564 10.246 -1.352) 12.244 1.196 ( 0.179 9.226 -0.886) 9.270 1.480 ( 7.137 1.080 -1.921) 7.470 1.558 ( 0.631 2.873 2.401) 3.797 1.651 ( -3.472 -0.296 8.094) 8.813 1.667 ( 1.004 -0.369 -1.981) 2.251 1.700 ( -3.164 4.568 3.481) 6.557 1.824 ( -4.950 -1.227 -0.786) 5.160 1.880 ( 2.579 0.893 -6.147) 6.726 2.030 ( 0.962 3.671 -0.824) 3.884 2.088 ( 1.236 -3.778 0.866) 4.068 2.162 ( -1.518 -5.506 5.805) 8.144 2.211 ( -2.710 -2.166 -1.218) 3.676 2.214 ( -3.439 3.911 -7.820) 9.396 2.274 ( -1.782 -3.119 -1.284) 3.814 2.365 ( -1.348 1.835 -1.597) 2.781 2.410 ( 3.641 -2.562 -1.660) 4.752 2.480 ( -2.463 1.592 -1.791) 3.436 2.563 ( 3.936 -0.573 -2.720) 4.819 2.569 ( 4.967 3.095 1.822) 6.129 2.620 ( 4.929 -2.645 1.736) 5.857 2.735 ( 0.131 -1.628 -5.665) 5.896 2.775 ( 3.204 -4.246 0.164) 5.322 2.869 ( -0.838 -3.365 -0.144) 3.470 2.970 ( 2.725 -3.341 1.427) 4.541 3.027 ( -0.016 -2.608 3.822) 4.627 3.062 ( 2.754 -5.865 -3.819) 7.521 3.097 ( 1.988 -1.734 0.456) 2.678 3.127 ( -1.112 -1.618 0.228) 1.976 3.185 ( 2.142 -2.257 -0.913) 3.243 3.246 ( -6.121 2.167 -0.657) 6.527 3.315 ( -1.595 0.312 3.410) 3.777 3.406 ( -3.801 2.864 1.204) 4.910 3.413 ( -0.888 -1.066 -0.336) 1.428 3.451 ( -1.393 -1.898 1.781) 2.953 3.516 ( 0.988 -0.363 -0.231) 1.078 3.606 ( -4.764 -2.975 -0.316) 5.626 3.730 ( 0.645 1.313 1.922) 2.415 3.775 ( -4.034 2.153 -2.498) 5.211 3.856 ( -2.992 3.966 0.430) 4.986 3.909 ( 2.362 -1.682 3.505) 4.549 4.149 ( 0.092 -3.849 -2.848) 4.789 4.284 ( -3.865 -0.515 -0.210) 3.905 4.325 ( -1.251 -0.165 0.015) 1.262 4.377 ( -1.693 0.842 -0.165) 1.898 4.462 ( -0.341 0.486 -2.357) 2.431 4.552 ( -0.014 -0.577 -0.284) 0.643 4.578 ( 1.214 -0.053 1.057) 1.610 4.668 ( 1.996 1.779 -3.043) 4.051 4.708 ( -1.802 4.533 0.982) 4.976 4.722 ( -1.455 3.122 -2.944) 4.531 4.793 ( -0.392 3.104 3.017) 4.346 4.910 ( 2.191 -5.858 0.549) 6.278 4.938 ( 0.346 -1.859 1.670) 2.523 5.086 ( 1.492 -5.256 -0.224) 5.468 5.215 ( 0.650 -5.146 -0.697) 5.234 5.234 ( -1.539 -0.203 0.845) 1.767 5.272 ( -4.375 -0.153 -0.912) 4.472 5.312 ( -2.721 -2.456 1.485) 3.955 5.399 ( -0.571 2.464 -1.741) 3.070 5.453 ( 0.757 -0.806 0.343) 1.157 5.472 ( 1.718 3.988 -0.733) 4.403 5.525 ( 1.218 0.393 0.038) 1.280 5.565 ( -0.353 2.956 -0.088) 2.979 5.624 ( -0.870 1.419 -0.430) 1.719 5.664 ( -0.853 -0.784 -2.334) 2.606 5.759 ( 0.682 0.188 1.815) 1.948 5.807 ( -1.063 0.813 1.377) 1.921 5.921 ( 2.227 -2.043 1.125) 3.225 5.940 ( 0.846 -1.513 -0.578) 1.827 5.990 ( 0.260 -1.213 -2.905) 3.159 6.054 ( -0.703 -0.293 1.439) 1.629 6.059 ( -3.490 1.677 1.078) 4.019 6.122 ( 1.324 -5.146 -3.822) 6.546 6.205 ( 0.594 -1.899 0.258) 2.007 6.232 ( 0.282 1.778 0.336) 1.832 6.274 ( 0.245 1.501 0.625) 1.644 6.301 ( 0.830 -1.972 -0.750) 2.267 6.437 ( 1.117 2.513 1.143) 2.978 6.484 ( 0.383 1.908 1.000) 2.188 6.637 ( 1.480 -1.686 0.354) 2.271 6.696 ( 1.903 -3.018 -3.074) 4.709 6.725 ( 0.191 -0.595 1.066) 1.235 6.776 ( 0.355 -1.012 0.275) 1.107 7.071 ( -0.091 0.204 0.580) 0.622 7.093 ( 0.434 0.155 -0.748) 0.879 7.493 ( 0.119 -0.553 0.084) 0.572 7.506 ( -0.346 0.159 0.058) 0.385 7.604 ( -0.101 -0.660 -0.005) 0.668 7.622 ( -0.326 0.448 -0.901) 1.057 7.954 ( -0.256 -0.305 -0.420) 0.579 7.960 ( -0.345 -0.546 -1.074) 1.253 8.011 ( -0.464 -0.771 1.555) 1.797 8.028 ( -0.896 -0.682 1.034) 1.529 ======================= Grid point 58 (26/56) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 3.086 6.534 8.980) 11.527 1.114 ( 3.885 9.543 3.452) 10.867 1.185 ( -3.024 5.112 0.189) 5.942 1.231 ( 8.213 2.710 1.478) 8.774 1.335 ( -15.159 4.927 0.264) 15.941 1.520 ( -2.471 -2.238 1.941) 3.857 1.589 ( -0.981 -1.869 0.653) 2.210 1.665 ( 0.421 2.676 3.454) 4.390 1.753 ( 0.354 0.036 -1.576) 1.616 1.851 ( 8.066 0.049 0.875) 8.114 1.965 ( 4.810 -1.682 -5.176) 7.263 2.009 ( -3.081 1.884 -3.882) 5.302 2.060 ( -3.580 2.928 -0.761) 4.687 2.068 ( -1.225 -1.006 3.012) 3.404 2.187 ( -1.689 3.043 -8.022) 8.744 2.237 ( 3.465 0.640 0.787) 3.610 2.259 ( 0.740 -3.205 -2.114) 3.910 2.342 ( -2.910 1.156 4.745) 5.685 2.426 ( -2.170 0.278 -4.005) 4.564 2.502 ( 4.333 -4.547 0.310) 6.289 2.600 ( 0.182 -4.184 1.015) 4.309 2.645 ( 0.430 -1.113 -4.259) 4.423 2.679 ( -0.143 1.563 -1.342) 2.065 2.730 ( -5.435 -1.707 -0.171) 5.699 2.800 ( -0.428 -4.235 2.690) 5.035 2.869 ( 3.141 -3.292 0.051) 4.550 3.008 ( 0.021 -4.247 1.417) 4.477 3.030 ( -1.490 0.578 5.028) 5.276 3.067 ( 2.516 -2.769 0.245) 3.749 3.110 ( -0.340 -2.238 0.263) 2.279 3.128 ( 2.400 0.248 -3.018) 3.864 3.169 ( -0.841 2.452 -2.401) 3.533 3.242 ( -2.401 -0.093 -0.408) 2.437 3.265 ( 2.878 -2.316 0.352) 3.711 3.365 ( 0.271 -3.871 4.278) 5.776 3.417 ( 1.161 0.701 -0.975) 1.670 3.438 ( -1.476 -2.583 -0.803) 3.081 3.511 ( -3.159 -0.512 1.278) 3.446 3.572 ( 3.691 0.152 0.174) 3.698 3.689 ( -3.294 0.654 -3.457) 4.819 3.779 ( 3.737 1.583 1.441) 4.307 3.806 ( -1.297 2.127 -0.335) 2.513 3.945 ( 0.298 1.363 5.077) 5.265 4.125 ( -2.034 -1.825 -2.454) 3.673 4.226 ( -1.278 1.546 -0.663) 2.112 4.318 ( 1.204 -1.630 -1.825) 2.727 4.377 ( 1.242 2.352 2.604) 3.722 4.477 ( 1.151 0.855 -0.852) 1.667 4.538 ( -0.636 -0.717 -1.545) 1.819 4.565 ( -3.072 3.364 -3.423) 5.698 4.655 ( -0.313 2.250 -0.071) 2.273 4.674 ( -1.969 2.936 3.109) 4.708 4.746 ( 2.322 1.086 -5.332) 5.917 4.808 ( 1.823 3.725 1.453) 4.394 4.933 ( 0.285 -6.285 1.733) 6.526 4.967 ( 1.424 -6.172 1.651) 6.546 5.125 ( 2.416 -6.116 -0.281) 6.582 5.168 ( -3.421 -3.773 -0.508) 5.118 5.205 ( -1.109 -0.202 0.788) 1.375 5.252 ( 0.691 -4.646 1.776) 5.022 5.279 ( 0.312 0.742 -0.695) 1.063 5.397 ( 0.163 2.283 -2.046) 3.070 5.458 ( 0.109 1.993 0.713) 2.120 5.504 ( 0.804 1.230 0.372) 1.516 5.535 ( -0.650 2.432 -1.711) 3.044 5.558 ( -0.352 -0.166 0.326) 0.508 5.604 ( -0.671 0.274 -0.693) 1.003 5.648 ( -0.494 1.181 -1.995) 2.370 5.770 ( 0.635 2.333 2.996) 3.850 5.798 ( 0.148 1.545 1.236) 1.984 5.937 ( -0.033 -0.271 0.136) 0.305 5.954 ( -4.093 0.453 0.558) 4.156 5.972 ( 1.821 -2.100 0.690) 2.864 6.001 ( -0.361 -0.157 -0.300) 0.495 6.091 ( 2.546 -0.114 -2.205) 3.370 6.123 ( -1.054 -4.995 -4.521) 6.819 6.219 ( 0.398 0.269 0.845) 0.972 6.230 ( -0.222 -0.936 0.577) 1.122 6.272 ( -0.430 0.358 0.333) 0.651 6.314 ( 0.111 -1.485 -0.725) 1.656 6.456 ( 0.786 1.279 1.540) 2.151 6.483 ( -0.299 2.626 0.375) 2.670 6.648 ( -0.312 -1.960 0.290) 2.006 6.713 ( -0.060 -2.029 -2.828) 3.481 6.734 ( 0.596 -0.931 1.684) 2.014 6.785 ( 0.404 -1.083 0.022) 1.156 7.065 ( -0.409 0.342 0.629) 0.825 7.101 ( 0.211 -0.609 -0.844) 1.062 7.496 ( 0.183 -0.387 0.146) 0.452 7.501 ( -0.134 0.094 -0.039) 0.168 7.601 ( -0.113 -0.492 0.098) 0.515 7.619 ( 0.019 0.306 -0.685) 0.750 7.951 ( -0.023 -0.379 -0.480) 0.612 7.957 ( 0.059 -0.523 -1.008) 1.137 8.006 ( -0.060 -0.649 1.489) 1.625 8.018 ( -0.020 -0.684 1.096) 1.292 ======================= Grid point 59 (27/56) ======================= q-point: (-0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -17.231 1.348 4.045) 17.751 1.001 ( -10.095 8.345 14.996) 19.911 1.099 ( -6.418 11.247 -1.274) 13.011 1.192 ( 3.477 7.071 -4.854) 9.254 1.319 ( 1.171 2.607 1.292) 3.136 1.507 ( 0.959 4.387 -0.005) 4.491 1.604 ( -1.139 1.540 5.047) 5.399 1.696 ( 0.778 3.070 3.322) 4.590 1.750 ( 0.582 -3.108 -3.099) 4.427 1.896 ( -3.813 1.578 1.506) 4.393 1.951 ( -1.874 0.124 -4.146) 4.551 2.017 ( 2.242 0.473 0.571) 2.361 2.064 ( 2.235 1.883 -0.016) 2.922 2.107 ( 3.869 -2.814 3.065) 5.682 2.154 ( -1.546 2.302 -5.645) 6.289 2.282 ( 0.131 0.152 0.362) 0.414 2.311 ( 3.022 -2.903 -0.529) 4.224 2.327 ( 5.040 -0.784 -2.401) 5.638 2.416 ( 4.028 -0.774 -2.483) 4.794 2.474 ( -8.818 -4.817 -1.255) 10.126 2.566 ( -10.059 1.692 -0.973) 10.247 2.596 ( 0.906 -1.449 -2.306) 2.870 2.616 ( 0.377 -2.610 2.577) 3.687 2.676 ( -2.521 -2.474 -2.995) 4.631 2.747 ( -1.216 -2.561 -0.668) 2.912 2.919 ( -1.171 -4.855 -0.769) 5.054 2.948 ( -3.943 -2.095 1.141) 4.608 3.041 ( -1.538 0.825 2.083) 2.718 3.069 ( -1.992 -2.305 -2.152) 3.730 3.100 ( 0.277 -3.902 -0.243) 3.919 3.117 ( -0.756 0.193 -0.112) 0.788 3.246 ( 3.379 1.181 -1.931) 4.067 3.287 ( 4.609 -0.337 2.179) 5.109 3.313 ( 2.913 -3.192 1.271) 4.505 3.392 ( 2.344 -2.531 5.029) 6.098 3.401 ( -0.421 -0.306 -1.404) 1.498 3.451 ( 2.941 0.505 -0.802) 3.090 3.503 ( 0.826 2.441 1.188) 2.838 3.639 ( -0.972 -2.754 -2.721) 3.991 3.666 ( 4.533 -4.008 2.260) 6.459 3.804 ( 0.844 3.374 -0.940) 3.603 3.853 ( 2.896 2.276 1.072) 3.836 3.930 ( -1.253 0.530 4.105) 4.325 4.079 ( -2.665 -0.613 -3.608) 4.527 4.248 ( 3.432 0.450 -0.381) 3.483 4.362 ( 2.465 -2.157 -1.834) 3.754 4.393 ( -0.296 2.086 0.817) 2.260 4.494 ( 1.129 -0.266 0.010) 1.159 4.504 ( -0.871 1.276 -2.416) 2.868 4.571 ( 2.363 0.503 0.772) 2.536 4.644 ( -0.125 4.352 0.015) 4.354 4.653 ( -0.450 1.679 -0.169) 1.746 4.786 ( 1.604 2.585 -2.233) 3.774 4.841 ( 0.456 1.507 0.143) 1.581 4.927 ( -0.784 -5.330 1.548) 5.605 4.966 ( -0.851 -5.877 0.819) 5.994 5.115 ( -2.208 -1.357 0.992) 2.775 5.165 ( 0.354 -2.561 -0.318) 2.604 5.212 ( 2.183 -2.589 -0.154) 3.390 5.275 ( 2.583 -3.041 0.375) 4.008 5.324 ( 3.136 -1.855 -0.360) 3.661 5.403 ( 0.569 2.386 -2.186) 3.286 5.463 ( 0.339 2.482 0.691) 2.598 5.492 ( -2.074 -1.392 1.465) 2.895 5.506 ( -1.386 2.300 -2.256) 3.507 5.552 ( -0.300 -1.051 0.748) 1.325 5.599 ( -0.079 1.631 0.626) 1.749 5.638 ( -0.961 2.337 -2.492) 3.549 5.792 ( 1.460 0.922 2.206) 2.801 5.812 ( 1.108 2.098 0.866) 2.526 5.854 ( -4.920 1.185 -0.589) 5.095 5.941 ( -0.072 -1.782 -1.080) 2.085 6.007 ( 1.901 -2.426 1.413) 3.390 6.023 ( 2.133 -0.488 -0.551) 2.257 6.080 ( -2.022 -3.974 -2.625) 5.174 6.133 ( 0.181 -0.672 0.263) 0.744 6.197 ( -1.407 1.891 -0.216) 2.367 6.247 ( 1.497 -0.501 0.635) 1.702 6.261 ( -0.621 -0.310 -0.405) 0.803 6.303 ( -1.101 0.452 -0.220) 1.210 6.452 ( -1.394 1.047 0.604) 1.845 6.485 ( 0.396 1.508 1.162) 1.945 6.630 ( -1.335 -1.743 0.032) 2.196 6.702 ( -1.070 -2.341 -2.395) 3.516 6.742 ( 0.173 -0.986 1.471) 1.780 6.784 ( -0.630 -1.145 -0.578) 1.429 7.060 ( -0.097 0.332 0.392) 0.522 7.098 ( -0.455 -0.308 -0.537) 0.768 7.497 ( -0.004 0.036 0.105) 0.111 7.503 ( 0.229 -0.539 0.034) 0.586 7.601 ( 0.068 -0.567 -0.017) 0.571 7.623 ( 0.321 0.442 -0.876) 1.032 7.953 ( 0.256 -0.385 -0.496) 0.678 7.962 ( 0.374 -0.520 -1.032) 1.215 8.009 ( 0.390 -0.688 1.607) 1.791 8.027 ( 0.844 -0.671 1.029) 1.490 ======================= Grid point 60 (28/56) ======================= q-point: (-0.17 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -9.523 10.429 10.222) 17.434 0.776 ( -9.937 13.154 14.655) 22.057 1.008 ( -3.385 11.564 -0.007) 12.050 1.174 ( -8.125 12.002 1.299) 14.552 1.286 ( -3.686 12.105 -4.404) 13.398 1.518 ( 3.518 3.131 0.434) 4.729 1.593 ( -1.008 -0.790 0.679) 1.449 1.667 ( -0.719 0.678 3.594) 3.727 1.793 ( 3.789 -4.923 -1.063) 6.303 1.840 ( -0.077 1.936 0.676) 2.052 1.972 ( -0.284 -0.030 -0.237) 0.371 2.027 ( -0.492 -1.190 0.544) 1.397 2.073 ( -3.009 -4.276 2.890) 5.975 2.116 ( 2.540 -3.687 1.778) 4.817 2.234 ( 2.704 -0.389 1.465) 3.100 2.245 ( -1.432 3.698 0.713) 4.029 2.304 ( -7.890 0.698 -5.562) 9.678 2.352 ( -1.230 -1.509 -3.720) 4.199 2.404 ( 5.081 -1.122 -2.782) 5.901 2.481 ( 2.230 -4.748 -1.833) 5.557 2.558 ( 6.709 -2.394 -0.702) 7.158 2.572 ( -1.972 -1.035 0.038) 2.227 2.624 ( 0.577 -4.077 -1.027) 4.244 2.686 ( 4.546 0.029 -0.347) 4.559 2.732 ( -0.951 1.407 -4.006) 4.352 2.807 ( -6.136 -0.644 0.253) 6.175 2.919 ( -2.030 -4.478 1.347) 5.098 2.968 ( -3.022 -2.070 -3.760) 5.249 3.053 ( -0.477 -3.441 -1.755) 3.892 3.083 ( -2.334 -1.484 -0.672) 2.847 3.102 ( -1.924 -3.300 0.245) 3.828 3.199 ( -3.201 -2.354 0.226) 3.979 3.357 ( 0.829 -1.485 0.206) 1.713 3.384 ( 4.568 3.630 2.439) 6.324 3.447 ( 0.830 3.127 2.377) 4.014 3.451 ( 2.332 -1.038 2.136) 3.328 3.495 ( 0.337 3.243 -1.275) 3.501 3.522 ( 2.496 0.012 1.518) 2.921 3.654 ( 3.761 -6.480 0.557) 7.513 3.720 ( -0.353 -4.209 2.757) 5.044 3.824 ( 0.638 0.616 0.380) 0.965 3.885 ( -0.426 -1.237 2.757) 3.052 3.920 ( 1.056 2.616 -1.373) 3.138 4.012 ( -3.299 0.786 -3.048) 4.560 4.348 ( 5.765 -2.301 -0.286) 6.214 4.381 ( 0.696 2.284 -0.166) 2.393 4.410 ( 1.010 -2.321 -2.276) 3.404 4.474 ( 0.278 -0.363 -1.341) 1.417 4.561 ( -0.571 -2.864 0.194) 2.927 4.592 ( 3.832 1.859 -0.123) 4.261 4.630 ( -1.425 2.290 -0.264) 2.710 4.706 ( 4.435 7.247 1.166) 8.576 4.789 ( -5.570 -5.077 -1.174) 7.627 4.796 ( -1.113 1.949 -0.127) 2.248 4.897 ( -2.074 -2.129 2.554) 3.919 4.978 ( 1.610 -2.873 0.499) 3.331 5.080 ( -1.026 3.052 1.402) 3.513 5.151 ( -1.261 -0.261 -1.386) 1.891 5.254 ( 1.632 -2.788 0.443) 3.261 5.326 ( 1.305 -1.736 -1.772) 2.803 5.381 ( 2.375 -3.585 0.429) 4.322 5.426 ( 1.387 3.818 -1.541) 4.345 5.437 ( -2.239 0.207 -0.506) 2.304 5.464 ( -0.400 0.580 -0.017) 0.705 5.501 ( 0.403 -0.879 0.209) 0.989 5.552 ( 0.513 -0.180 2.281) 2.345 5.592 ( -0.353 3.052 0.330) 3.090 5.617 ( -0.488 2.381 -0.775) 2.551 5.770 ( -2.886 0.404 -1.756) 3.402 5.822 ( 1.037 -0.430 1.291) 1.711 5.838 ( 1.314 0.097 -0.287) 1.348 5.928 ( -1.482 -3.436 -2.176) 4.329 6.038 ( -1.976 -2.822 0.203) 3.451 6.046 ( 1.063 -2.916 0.703) 3.183 6.077 ( 3.393 0.496 0.752) 3.510 6.122 ( 0.721 1.288 1.239) 1.927 6.186 ( -0.168 0.982 -0.577) 1.151 6.242 ( -1.087 -0.830 -0.013) 1.368 6.269 ( -1.463 1.530 0.362) 2.148 6.292 ( 1.647 2.808 -0.152) 3.259 6.411 ( -2.334 0.784 0.768) 2.579 6.481 ( -1.151 0.013 1.401) 1.814 6.607 ( -0.825 -0.905 -0.383) 1.283 6.659 ( -3.333 -3.136 -1.788) 4.913 6.741 ( -0.264 -0.976 1.061) 1.466 6.771 ( -0.321 -0.467 -0.764) 0.951 7.062 ( 0.297 0.539 0.269) 0.671 7.088 ( -0.451 0.496 -0.340) 0.752 7.497 ( -0.049 -0.367 0.330) 0.496 7.508 ( 0.251 -0.427 -0.169) 0.523 7.602 ( 0.027 -0.704 -0.081) 0.709 7.631 ( 0.485 0.429 -1.556) 1.686 7.959 ( 0.264 -0.288 -0.438) 0.586 7.969 ( 0.321 -0.568 -1.132) 1.306 8.019 ( 0.488 -0.891 1.771) 2.041 8.049 ( 1.186 -0.897 0.598) 1.603 ======================= Grid point 61 (29/56) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.046 16.753 9.506) 19.262 1.023 ( 2.240 17.667 10.191) 20.519 1.240 ( -2.080 14.095 0.357) 14.252 1.385 ( 1.835 11.250 -3.351) 11.881 1.450 ( -4.322 7.369 -8.360) 11.953 1.566 ( 0.918 3.371 1.670) 3.873 1.646 ( 0.858 4.198 -0.382) 4.301 1.725 ( 1.067 -2.508 -1.003) 2.904 1.740 ( -0.430 -3.504 -0.604) 3.581 1.781 ( 0.540 -1.881 -3.345) 3.876 1.930 ( 0.577 0.843 5.149) 5.249 1.983 ( -0.551 2.820 7.910) 8.416 2.060 ( 2.041 -2.671 2.152) 3.991 2.100 ( -3.916 -0.820 2.379) 4.655 2.128 ( 1.117 0.440 0.635) 1.358 2.216 ( -1.028 -5.976 1.020) 6.149 2.282 ( 1.805 1.000 -1.247) 2.411 2.327 ( -1.248 -3.696 -2.897) 4.859 2.371 ( 2.959 -2.624 3.979) 5.610 2.455 ( -0.417 -1.695 -1.793) 2.502 2.536 ( 0.248 0.074 -6.924) 6.929 2.572 ( -4.996 -3.562 -3.077) 6.865 2.623 ( 3.772 -2.318 -0.733) 4.488 2.657 ( 2.444 -0.961 -2.335) 3.514 2.746 ( -1.204 -3.903 1.551) 4.369 2.799 ( -2.619 -1.735 -0.882) 3.263 2.810 ( 2.598 1.235 -0.516) 2.922 2.860 ( -1.239 -5.050 -6.061) 7.985 2.929 ( -4.412 -1.801 -0.981) 4.866 2.978 ( 4.094 -2.248 -2.457) 5.277 3.098 ( 1.316 0.843 1.602) 2.238 3.147 ( -0.144 0.055 -0.551) 0.572 3.306 ( -3.155 -8.680 0.003) 9.236 3.309 ( 0.482 -5.077 0.955) 5.189 3.475 ( -2.077 0.730 3.673) 4.283 3.510 ( 0.534 1.079 -0.247) 1.229 3.542 ( 1.962 -0.809 -0.221) 2.134 3.551 ( -0.265 0.276 1.703) 1.745 3.657 ( 1.268 1.321 2.496) 3.096 3.726 ( -1.011 3.830 -1.055) 4.099 3.839 ( -0.200 1.303 1.454) 1.963 3.874 ( 1.626 0.747 -0.092) 1.791 3.948 ( -2.333 0.361 -0.382) 2.391 3.967 ( 1.504 -2.030 -1.050) 2.735 4.358 ( -1.177 -1.885 0.635) 2.311 4.399 ( 2.852 -1.396 0.723) 3.257 4.444 ( -0.125 1.183 -0.641) 1.351 4.476 ( -1.352 -2.206 -2.629) 3.689 4.547 ( -0.005 2.217 0.391) 2.251 4.583 ( -0.483 2.288 -1.030) 2.555 4.667 ( 0.320 0.868 0.454) 1.030 4.701 ( 0.913 1.786 -0.168) 2.013 4.807 ( -0.583 0.866 2.707) 2.902 4.843 ( -2.102 1.329 1.799) 3.069 4.891 ( 1.231 1.766 0.304) 2.174 4.955 ( 0.496 -2.787 -0.959) 2.989 5.114 ( 1.287 -0.815 0.073) 1.525 5.196 ( -3.134 4.763 -0.964) 5.782 5.249 ( 1.714 -0.042 1.034) 2.002 5.289 ( -0.006 -5.489 1.690) 5.743 5.318 ( -0.110 -0.953 0.140) 0.970 5.367 ( -0.567 -3.768 -1.724) 4.183 5.433 ( 1.530 -1.127 -0.010) 1.900 5.463 ( -2.007 -2.395 0.041) 3.125 5.503 ( 1.683 -0.642 -0.515) 1.873 5.571 ( 1.990 0.243 0.439) 2.052 5.657 ( -0.646 1.589 -0.478) 1.780 5.706 ( -0.246 3.844 0.385) 3.871 5.735 ( -1.333 -1.772 -0.578) 2.291 5.790 ( 0.064 0.593 -0.787) 0.987 5.835 ( 0.076 -2.324 1.143) 2.591 5.885 ( 1.065 2.067 -1.533) 2.785 5.954 ( -1.867 0.029 1.250) 2.247 6.029 ( 1.303 -0.436 -2.060) 2.477 6.160 ( 0.057 1.390 2.098) 2.518 6.180 ( -0.290 2.196 0.080) 2.217 6.200 ( 0.217 0.774 -0.630) 1.021 6.232 ( 0.506 1.427 -0.596) 1.627 6.284 ( -0.965 1.571 1.428) 2.332 6.359 ( -0.343 1.667 -1.303) 2.143 6.409 ( 1.769 0.543 2.199) 2.874 6.476 ( -1.336 0.145 -0.366) 1.393 6.560 ( -0.571 -0.301 1.095) 1.271 6.609 ( 0.555 0.359 -0.917) 1.131 6.706 ( -0.311 -1.900 0.935) 2.140 6.743 ( 0.038 -2.212 -0.596) 2.292 7.081 ( 0.151 0.349 0.083) 0.389 7.094 ( -0.032 0.159 -0.418) 0.448 7.483 ( -0.134 -0.143 0.401) 0.447 7.511 ( 0.115 0.220 -0.763) 0.802 7.582 ( 0.080 -1.269 0.270) 1.300 7.610 ( -0.025 -2.262 -0.921) 2.443 7.956 ( 0.071 -0.535 -0.525) 0.752 7.960 ( -0.079 -0.113 -0.508) 0.527 8.006 ( 0.024 -0.874 0.916) 1.267 8.024 ( 0.011 -2.171 0.401) 2.208 ======================= Grid point 62 (30/56) ======================= q-point: ( 0.17 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.713 16.778 8.007) 18.604 1.078 ( 3.811 13.257 12.611) 18.689 1.222 ( 0.946 12.037 -2.448) 12.320 1.401 ( -0.385 8.371 -6.216) 10.434 1.463 ( 4.418 9.791 -3.353) 11.253 1.591 ( -0.417 -1.365 4.028) 4.273 1.658 ( 3.457 5.401 -5.238) 8.280 1.731 ( -1.709 -2.325 0.879) 3.017 1.753 ( 2.032 0.868 -1.723) 2.802 1.815 ( 0.983 -5.109 -0.710) 5.251 1.961 ( -4.237 2.352 2.493) 5.450 1.983 ( 2.045 -1.619 5.639) 6.213 2.043 ( 3.320 4.588 3.877) 6.863 2.066 ( 1.092 0.614 3.190) 3.427 2.153 ( -1.398 -6.636 -3.271) 7.529 2.237 ( -1.986 -3.073 -0.656) 3.717 2.286 ( 2.132 -0.593 0.466) 2.262 2.313 ( 1.953 -0.934 0.436) 2.208 2.444 ( -4.343 -1.184 -1.383) 4.709 2.446 ( 4.985 -2.177 1.757) 5.717 2.512 ( -0.573 -0.977 -1.258) 1.693 2.545 ( 3.137 -0.426 -0.932) 3.300 2.618 ( -1.592 2.788 -5.825) 6.652 2.645 ( -5.144 -3.167 2.697) 6.615 2.737 ( 2.449 -4.095 -3.614) 5.985 2.788 ( -3.135 -1.005 -3.998) 5.179 2.822 ( 2.884 -6.388 -2.370) 7.399 2.864 ( 2.096 -3.507 -4.142) 5.818 2.942 ( 4.458 -3.340 -0.670) 5.610 3.058 ( -3.024 0.019 -0.043) 3.024 3.090 ( 4.115 -1.776 2.151) 4.972 3.156 ( -1.122 0.702 -1.350) 1.891 3.232 ( -0.241 -4.274 3.095) 5.282 3.335 ( -0.058 -8.225 0.171) 8.227 3.409 ( -4.503 2.201 1.462) 5.221 3.504 ( -2.325 0.694 0.513) 2.480 3.529 ( 0.492 2.628 0.632) 2.747 3.568 ( -1.115 -2.877 1.546) 3.451 3.634 ( -3.922 5.819 -0.379) 7.028 3.726 ( 2.247 -0.077 2.191) 3.140 3.818 ( -0.720 1.000 -0.895) 1.523 3.891 ( -0.548 1.302 0.624) 1.544 3.952 ( 0.750 0.428 1.261) 1.528 3.995 ( 1.939 -4.717 -1.832) 5.418 4.329 ( -1.137 -1.228 1.075) 1.989 4.389 ( -3.512 1.671 -1.272) 4.092 4.434 ( -1.669 0.699 -0.552) 1.891 4.470 ( 1.836 -0.164 0.155) 1.850 4.552 ( 0.623 2.982 -1.251) 3.293 4.607 ( -0.042 2.699 -0.408) 2.730 4.649 ( 0.821 -0.766 -0.022) 1.123 4.713 ( 0.068 -0.387 0.208) 0.445 4.789 ( -2.269 1.592 0.622) 2.841 4.807 ( -0.674 -0.846 2.090) 2.353 4.894 ( -1.127 0.477 0.295) 1.259 4.942 ( -1.589 -3.596 -1.139) 4.093 5.113 ( -2.867 2.644 -0.453) 3.926 5.141 ( -0.722 0.724 -0.204) 1.042 5.238 ( -1.924 -3.277 1.015) 3.933 5.291 ( -0.910 -2.091 1.893) 2.963 5.319 ( 0.546 -0.561 0.460) 0.908 5.383 ( 1.341 -2.376 -2.168) 3.485 5.425 ( -0.753 -1.183 0.451) 1.473 5.467 ( 1.553 0.741 -0.853) 1.921 5.541 ( 1.711 -1.861 -0.045) 2.529 5.603 ( 1.022 0.796 1.589) 2.050 5.648 ( -0.227 0.137 -1.042) 1.075 5.674 ( -1.892 0.500 -1.409) 2.411 5.732 ( 0.904 0.861 0.870) 1.522 5.816 ( 2.131 -0.701 0.600) 2.322 5.843 ( 0.727 -0.172 -0.235) 0.784 5.908 ( 0.785 -0.413 -2.027) 2.213 5.927 ( -0.504 0.801 0.780) 1.226 6.038 ( -0.470 -0.458 -0.188) 0.683 6.117 ( -2.797 1.565 0.359) 3.225 6.160 ( -1.610 1.551 0.628) 2.322 6.189 ( -1.231 -0.414 0.059) 1.300 6.256 ( 1.181 3.066 0.416) 3.312 6.281 ( 0.389 -0.067 -1.021) 1.095 6.346 ( -1.020 2.808 0.037) 2.987 6.441 ( 1.432 0.534 2.231) 2.705 6.506 ( 3.776 0.066 -1.116) 3.938 6.559 ( 0.371 0.012 0.738) 0.826 6.626 ( 1.070 -0.162 -0.783) 1.335 6.702 ( -0.080 -1.797 0.863) 1.995 6.744 ( 0.058 -1.987 -0.256) 2.004 7.074 ( -0.419 0.056 0.174) 0.457 7.100 ( 0.248 0.272 -0.399) 0.542 7.481 ( -0.021 -0.113 0.288) 0.310 7.512 ( -0.026 0.153 -0.629) 0.647 7.582 ( -0.014 -1.328 0.332) 1.369 7.609 ( -0.050 -2.051 -0.915) 2.246 7.953 ( -0.308 -0.657 -0.596) 0.939 7.956 ( -0.348 -0.047 -0.402) 0.534 8.003 ( -0.395 -0.890 0.880) 1.313 8.016 ( -0.689 -1.957 0.499) 2.134 ======================= Grid point 63 (31/56) ======================= q-point: ( 0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 5.643 8.793 5.512) 11.813 1.146 ( 2.940 9.201 4.691) 10.739 1.299 ( 5.669 11.035 1.248) 12.469 1.390 ( -0.091 8.325 -2.574) 8.714 1.523 ( 0.365 1.009 3.732) 3.883 1.614 ( 2.121 3.149 -2.765) 4.697 1.634 ( -7.150 1.281 -0.366) 7.273 1.723 ( 1.118 1.880 -0.482) 2.240 1.765 ( -0.706 0.581 0.051) 0.916 1.829 ( -0.427 1.456 1.358) 2.036 1.873 ( -0.386 3.252 -0.915) 3.400 2.027 ( 1.753 -2.936 0.045) 3.420 2.078 ( -3.176 -7.927 -2.268) 8.835 2.101 ( 2.240 3.607 1.210) 4.415 2.149 ( 2.758 3.600 4.177) 6.165 2.203 ( -1.369 -3.676 0.521) 3.957 2.295 ( 0.127 0.021 2.382) 2.386 2.370 ( -0.376 -1.026 0.262) 1.124 2.400 ( 3.403 0.440 -5.822) 6.758 2.462 ( -3.969 -2.164 0.632) 4.565 2.495 ( -2.590 -2.152 -4.949) 5.986 2.614 ( 6.247 -3.641 3.256) 7.930 2.627 ( 3.828 0.081 -2.448) 4.545 2.650 ( 0.215 1.171 -2.397) 2.677 2.748 ( 1.756 -0.664 -4.563) 4.934 2.781 ( 0.349 -4.579 -0.773) 4.657 2.872 ( 1.839 -6.685 -1.132) 7.025 2.916 ( 1.115 -5.464 -2.629) 6.166 2.964 ( 1.575 -2.960 3.891) 5.136 3.059 ( 0.596 -1.973 1.476) 2.536 3.106 ( 2.401 -1.669 0.001) 2.924 3.171 ( -0.126 -0.275 0.944) 0.991 3.257 ( 1.721 -4.067 1.397) 4.632 3.297 ( -4.390 1.364 -1.303) 4.778 3.338 ( -0.900 0.716 3.407) 3.596 3.452 ( -3.086 1.104 -1.020) 3.432 3.509 ( -1.812 3.095 -0.434) 3.612 3.539 ( -1.341 0.411 2.495) 2.862 3.560 ( -2.972 0.912 -1.157) 3.317 3.761 ( -1.494 1.563 1.308) 2.527 3.797 ( -0.086 0.147 -2.046) 2.053 3.899 ( -0.922 1.789 1.064) 2.277 3.922 ( -0.256 -0.198 1.385) 1.422 4.034 ( 1.234 -6.208 -1.398) 6.482 4.306 ( -1.917 2.338 0.677) 3.098 4.334 ( -1.588 0.857 1.011) 2.069 4.422 ( 0.775 2.312 -0.894) 2.597 4.479 ( -0.097 2.428 -1.793) 3.020 4.540 ( -1.185 -0.485 1.004) 1.627 4.621 ( 1.436 4.047 0.982) 4.405 4.697 ( 2.557 0.180 -0.181) 2.570 4.715 ( 0.665 -4.668 -0.179) 4.718 4.734 ( -3.159 -3.141 0.564) 4.491 4.784 ( -1.888 0.403 -2.869) 3.458 4.863 ( -1.261 -0.986 0.213) 1.615 4.904 ( -1.969 -3.682 -0.318) 4.188 5.058 ( -1.683 4.357 -1.584) 4.933 5.122 ( -1.728 -2.946 -0.767) 3.500 5.199 ( -1.502 -2.739 2.417) 3.950 5.258 ( -1.451 0.312 1.954) 2.454 5.324 ( -0.334 1.089 0.514) 1.250 5.411 ( 0.847 -1.068 -2.696) 3.021 5.433 ( 1.353 0.560 1.155) 1.865 5.497 ( 1.577 0.456 -0.390) 1.688 5.557 ( 0.267 1.580 2.049) 2.601 5.595 ( -1.546 -1.447 -0.833) 2.275 5.648 ( -0.130 0.381 -1.702) 1.749 5.667 ( 0.527 0.551 -0.201) 0.788 5.752 ( 1.274 -0.069 1.804) 2.209 5.848 ( 0.236 -0.756 -0.558) 0.969 5.872 ( 2.280 -0.792 0.385) 2.444 5.910 ( 0.537 -0.660 0.491) 0.982 5.935 ( 0.240 -1.805 -2.497) 3.091 6.032 ( 0.691 -1.032 0.963) 1.571 6.066 ( -2.434 1.155 -0.696) 2.783 6.117 ( -2.762 2.289 1.443) 3.866 6.169 ( -0.613 -1.384 0.302) 1.543 6.251 ( -0.751 -0.828 -0.501) 1.225 6.313 ( 2.058 2.685 -2.195) 4.032 6.328 ( -0.846 3.070 0.424) 3.212 6.467 ( 1.159 0.836 2.344) 2.746 6.553 ( 0.474 3.701 0.402) 3.752 6.590 ( 2.275 -2.879 -0.492) 3.702 6.648 ( 1.199 -1.086 -1.708) 2.352 6.703 ( 0.129 -1.638 1.077) 1.965 6.746 ( 0.142 -1.824 0.221) 1.843 7.071 ( 0.137 -0.012 0.361) 0.386 7.099 ( -0.347 0.137 -0.368) 0.524 7.482 ( 0.130 -0.224 0.251) 0.361 7.510 ( -0.145 0.269 -0.571) 0.648 7.581 ( -0.139 -1.479 0.442) 1.550 7.609 ( -0.016 -1.601 -0.846) 1.811 7.946 ( -0.338 -0.613 -0.538) 0.883 7.948 ( -0.321 -0.178 -0.394) 0.539 7.994 ( -0.415 -0.930 0.804) 1.297 8.002 ( -0.636 -1.566 0.650) 1.811 ======================= Grid point 64 (32/56) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -1.459 -1.296 1.228) 2.306 1.209 ( 3.255 7.791 2.451) 8.792 1.346 ( -0.887 8.752 1.611) 8.943 1.415 ( -1.961 12.051 -1.159) 12.264 1.473 ( 1.199 -1.250 4.904) 5.201 1.542 ( -4.570 10.108 0.237) 11.096 1.600 ( 0.246 4.182 1.280) 4.381 1.691 ( -0.654 -2.335 2.403) 3.414 1.787 ( -2.090 2.157 -0.747) 3.095 1.875 ( 5.725 0.292 -0.695) 5.775 1.904 ( 4.304 2.514 -0.420) 5.002 2.029 ( -0.788 -0.743 -3.682) 3.838 2.081 ( -0.787 2.904 1.085) 3.198 2.101 ( 1.867 -6.464 0.265) 6.734 2.175 ( 1.098 3.355 -0.171) 3.534 2.182 ( -1.281 -1.952 3.542) 4.242 2.308 ( -0.069 -0.140 1.070) 1.081 2.372 ( -5.450 -3.637 2.102) 6.881 2.396 ( -1.763 3.596 -9.799) 10.586 2.413 ( 2.203 -2.361 -1.544) 3.579 2.491 ( 2.090 -6.740 -3.232) 7.762 2.579 ( -4.549 -3.412 -6.858) 8.909 2.680 ( 2.633 -3.593 1.915) 4.849 2.730 ( -2.542 -0.617 1.202) 2.879 2.747 ( -1.435 0.116 0.253) 1.462 2.768 ( 0.989 -4.385 -1.160) 4.643 2.896 ( 1.026 -5.326 1.169) 5.548 2.947 ( 1.133 -7.470 -0.399) 7.566 3.044 ( 3.474 -0.919 3.699) 5.157 3.071 ( 0.742 -1.303 1.598) 2.192 3.122 ( -2.295 0.474 1.274) 2.667 3.184 ( 4.080 -2.888 1.482) 5.214 3.257 ( 2.502 3.974 -0.714) 4.750 3.281 ( -4.433 1.781 -0.700) 4.828 3.317 ( 2.862 1.145 3.018) 4.314 3.411 ( -1.492 -0.075 -0.358) 1.536 3.438 ( -3.879 0.480 -1.873) 4.334 3.516 ( 0.199 0.017 -1.839) 1.850 3.574 ( 2.520 0.991 2.081) 3.415 3.684 ( -3.585 0.170 -2.653) 4.463 3.828 ( 2.621 2.644 0.785) 3.805 3.856 ( -1.107 1.702 -0.542) 2.101 3.952 ( 0.557 -0.972 2.729) 2.950 4.037 ( -0.994 -5.932 -1.229) 6.139 4.278 ( -0.397 3.637 0.640) 3.714 4.313 ( 0.102 0.804 0.452) 0.928 4.456 ( 0.972 0.682 0.507) 1.291 4.497 ( 1.150 1.809 -2.222) 3.087 4.513 ( -0.049 2.528 1.486) 2.933 4.630 ( -2.536 1.113 2.300) 3.600 4.667 ( -0.583 -1.067 0.926) 1.529 4.726 ( 0.576 -3.357 -0.281) 3.418 4.748 ( -0.343 -2.535 -3.666) 4.470 4.764 ( 2.260 -0.591 -2.673) 3.550 4.855 ( 0.237 -2.038 0.594) 2.136 4.872 ( -1.085 -3.142 -0.393) 3.347 5.053 ( 0.499 -0.373 -0.865) 1.066 5.096 ( 0.367 0.794 -3.132) 3.252 5.188 ( 0.162 -1.817 3.990) 4.387 5.243 ( -0.303 0.567 1.532) 1.662 5.313 ( -0.407 2.145 0.506) 2.241 5.414 ( -0.104 -0.415 -2.722) 2.756 5.455 ( 0.257 0.602 2.707) 2.785 5.521 ( 0.587 -0.091 -0.046) 0.595 5.545 ( -1.610 0.717 0.414) 1.810 5.590 ( 1.094 0.713 -0.563) 1.422 5.630 ( -1.738 0.780 1.161) 2.230 5.671 ( 0.402 1.004 -3.057) 3.243 5.779 ( 1.027 -0.916 2.421) 2.785 5.850 ( 0.192 1.683 -0.321) 1.724 5.885 ( -0.656 -3.450 0.234) 3.519 5.918 ( -1.155 -2.469 -1.089) 2.935 5.953 ( 2.553 -1.453 0.509) 2.981 6.008 ( -2.725 1.661 -1.999) 3.765 6.066 ( -1.573 1.280 0.842) 2.197 6.081 ( 2.572 -1.303 0.750) 2.979 6.169 ( 0.665 -2.061 1.003) 2.387 6.243 ( -0.028 -0.915 -2.065) 2.259 6.302 ( -1.328 3.034 0.646) 3.374 6.351 ( 1.160 3.214 -1.840) 3.881 6.482 ( 0.117 0.756 2.784) 2.887 6.553 ( -0.283 3.741 -0.022) 3.752 6.608 ( -0.195 -1.681 0.105) 1.695 6.666 ( 0.139 -1.912 -2.686) 3.300 6.706 ( 0.303 -1.735 1.651) 2.414 6.751 ( 0.251 -2.076 0.191) 2.100 7.073 ( -0.265 0.357 0.476) 0.651 7.094 ( 0.090 -0.226 -0.366) 0.439 7.485 ( 0.122 -0.359 0.320) 0.496 7.507 ( -0.105 0.419 -0.640) 0.772 7.578 ( -0.087 -1.528 0.494) 1.608 7.609 ( 0.034 -1.378 -0.790) 1.589 7.942 ( -0.079 -0.476 -0.408) 0.632 7.946 ( 0.101 -0.346 -0.502) 0.618 7.989 ( -0.021 -0.969 0.766) 1.235 7.995 ( -0.025 -1.385 0.709) 1.556 ======================= Grid point 65 (33/56) ======================= q-point: (-0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -6.923 6.181 3.485) 9.913 1.215 ( -5.987 11.346 12.287) 17.763 1.303 ( -0.086 4.065 -3.892) 5.629 1.369 ( -3.389 11.143 1.110) 11.700 1.464 ( 1.111 11.184 -2.632) 11.543 1.557 ( 4.977 1.275 -1.015) 5.237 1.643 ( 1.994 1.225 -1.130) 2.599 1.711 ( -3.667 0.354 -0.542) 3.723 1.767 ( 4.477 1.067 1.330) 4.791 1.922 ( -2.794 -0.272 2.159) 3.542 1.965 ( 2.006 -1.074 -0.943) 2.463 2.004 ( -3.876 2.381 0.353) 4.563 2.037 ( -0.270 -2.659 -1.578) 3.103 2.146 ( -1.249 4.841 2.674) 5.669 2.182 ( 0.440 -2.549 0.258) 2.600 2.221 ( -4.081 -2.123 1.714) 4.909 2.257 ( 5.477 -1.711 2.731) 6.355 2.304 ( 0.225 -5.280 1.679) 5.545 2.351 ( -0.635 1.707 -6.097) 6.363 2.453 ( 2.497 -2.266 -3.509) 4.867 2.512 ( -3.395 -4.011 -3.080) 6.092 2.572 ( 1.314 -1.092 -0.977) 1.968 2.606 ( -3.415 0.144 -1.924) 3.923 2.657 ( -5.391 2.541 0.081) 5.960 2.719 ( 0.068 -2.825 -1.458) 3.180 2.794 ( 0.380 -5.268 -0.193) 5.285 2.877 ( -2.190 -4.455 -0.150) 4.966 2.960 ( -1.865 -7.158 -2.220) 7.723 3.012 ( 0.424 -2.784 0.083) 2.817 3.079 ( -4.633 -0.099 0.633) 4.677 3.139 ( -3.420 1.895 -2.097) 4.437 3.175 ( 3.531 -5.059 3.053) 6.883 3.228 ( -2.436 -1.767 2.047) 3.640 3.349 ( 2.299 -0.875 1.515) 2.889 3.366 ( 4.384 2.155 1.243) 5.041 3.428 ( 4.178 2.089 -1.306) 4.850 3.443 ( 3.369 -1.017 1.817) 3.960 3.535 ( 0.965 1.464 -1.255) 2.156 3.603 ( 0.487 0.771 0.033) 0.912 3.664 ( 1.606 2.346 0.439) 2.877 3.848 ( -0.340 0.548 -0.813) 1.037 3.897 ( 2.646 2.015 1.024) 3.479 3.937 ( -1.031 -0.409 2.262) 2.519 4.004 ( -1.454 -5.687 -2.066) 6.223 4.286 ( 0.878 2.951 0.978) 3.231 4.345 ( 2.577 -0.005 -0.316) 2.597 4.438 ( -0.779 1.143 -0.127) 1.389 4.511 ( -0.374 0.373 -2.942) 2.989 4.534 ( -0.415 3.327 2.537) 4.205 4.580 ( 0.521 2.211 1.012) 2.487 4.676 ( 0.166 0.759 0.609) 0.987 4.725 ( -1.054 -3.096 -1.957) 3.811 4.773 ( 0.310 0.936 -1.582) 1.865 4.793 ( 3.553 -7.694 -0.388) 8.484 4.855 ( 0.107 0.471 0.252) 0.545 4.890 ( 2.320 -1.921 0.326) 3.030 5.064 ( 0.943 -1.192 -2.017) 2.526 5.140 ( 2.783 0.910 -1.353) 3.226 5.209 ( 2.336 -2.160 3.215) 4.523 5.240 ( -0.002 1.562 1.961) 2.507 5.317 ( 0.660 0.783 -0.165) 1.038 5.412 ( -0.051 -0.971 -2.424) 2.611 5.442 ( -1.323 -0.368 2.820) 3.137 5.508 ( -1.847 0.000 -1.083) 2.141 5.528 ( -0.106 -0.877 0.050) 0.885 5.557 ( -3.185 1.880 -0.102) 3.700 5.641 ( 1.997 1.692 0.831) 2.746 5.683 ( 0.449 1.353 -1.972) 2.433 5.785 ( -0.491 -2.219 1.551) 2.751 5.848 ( -1.626 0.456 0.120) 1.693 5.862 ( -0.000 -1.015 -1.932) 2.183 5.887 ( -2.175 -1.776 1.398) 3.137 5.975 ( 0.076 0.832 -2.001) 2.169 6.002 ( 1.542 -0.886 1.223) 2.158 6.051 ( 0.695 1.278 0.084) 1.457 6.122 ( 1.322 -0.040 0.467) 1.402 6.192 ( 1.302 -1.340 1.258) 2.252 6.246 ( -0.218 -1.158 -1.400) 1.830 6.292 ( 1.098 3.504 -1.026) 3.813 6.356 ( -0.606 3.427 -0.711) 3.552 6.463 ( -2.055 -0.195 2.744) 3.434 6.543 ( -0.741 3.372 -0.229) 3.459 6.598 ( -0.609 -1.058 0.058) 1.222 6.648 ( -1.802 -2.203 -1.776) 3.355 6.713 ( 0.205 -1.883 1.421) 2.367 6.750 ( -0.302 -2.102 -0.169) 2.131 7.066 ( -0.180 0.282 0.311) 0.457 7.099 ( 0.272 0.138 -0.309) 0.434 7.486 ( -0.000 -0.416 0.414) 0.587 7.507 ( 0.040 0.473 -0.751) 0.889 7.578 ( 0.053 -1.497 0.399) 1.550 7.610 ( 0.053 -1.571 -0.785) 1.757 7.944 ( 0.298 -0.449 -0.427) 0.688 7.951 ( 0.381 -0.327 -0.526) 0.727 7.993 ( 0.375 -0.911 0.792) 1.264 8.001 ( 0.623 -1.570 0.683) 1.822 ======================= Grid point 66 (34/56) ======================= q-point: (-0.17 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 1.084 16.679 6.066) 17.781 1.068 ( -6.377 14.029 12.846) 20.062 1.291 ( -2.760 13.273 2.031) 13.709 1.348 ( 2.192 6.608 -6.141) 9.283 1.515 ( 1.045 7.921 -7.295) 10.819 1.592 ( -3.558 0.826 1.259) 3.863 1.633 ( 0.475 1.412 0.034) 1.490 1.691 ( 2.032 -0.654 -2.497) 3.285 1.779 ( -5.373 8.839 1.430) 10.443 1.851 ( -5.144 -1.228 -1.441) 5.481 1.915 ( 2.255 -6.079 0.969) 6.556 1.988 ( -1.010 -1.099 7.651) 7.795 2.042 ( 0.561 0.414 0.773) 1.041 2.083 ( -2.530 2.436 3.203) 4.753 2.183 ( 0.105 -5.983 -0.811) 6.039 2.222 ( 2.536 -2.729 1.820) 4.147 2.296 ( -1.969 -2.401 -1.329) 3.378 2.341 ( -1.074 -0.168 2.644) 2.859 2.366 ( -4.831 -2.131 -0.404) 5.296 2.420 ( 5.440 0.746 -4.065) 6.832 2.521 ( -1.369 -2.262 -1.340) 2.964 2.538 ( 5.418 -0.604 -1.308) 5.607 2.604 ( 0.468 0.174 -2.124) 2.182 2.645 ( -0.368 -3.211 -1.277) 3.475 2.746 ( 1.288 -1.945 -0.900) 2.501 2.783 ( 0.227 0.507 -2.431) 2.493 2.849 ( -0.054 -1.242 -2.485) 2.778 2.896 ( -2.432 -8.686 -4.225) 9.960 2.941 ( -6.980 -1.126 -3.494) 7.886 3.051 ( 2.068 -1.851 0.551) 2.829 3.081 ( -4.697 -1.251 2.103) 5.296 3.159 ( -1.746 -1.291 1.516) 2.648 3.252 ( 3.189 -6.904 1.243) 7.706 3.370 ( -0.552 -5.206 -2.228) 5.689 3.459 ( 3.465 -0.341 3.561) 4.980 3.493 ( 1.890 1.464 2.662) 3.578 3.502 ( 1.992 0.997 -0.860) 2.387 3.553 ( 0.043 1.372 0.733) 1.556 3.612 ( 2.573 2.641 -0.591) 3.735 3.718 ( 1.977 3.592 2.730) 4.926 3.831 ( -1.095 -0.007 -1.369) 1.753 3.889 ( -0.887 1.054 1.237) 1.851 3.938 ( 0.269 -0.930 0.274) 1.006 3.994 ( -0.985 -2.387 -1.162) 2.832 4.321 ( 2.985 0.047 0.964) 3.137 4.386 ( 0.550 0.183 -1.144) 1.283 4.432 ( 0.323 0.557 0.246) 0.689 4.487 ( -0.449 1.779 -2.154) 2.830 4.538 ( 0.407 1.016 1.134) 1.576 4.624 ( 2.779 1.662 -0.749) 3.323 4.650 ( -4.203 -1.863 -1.684) 4.896 4.685 ( 0.298 -0.191 1.559) 1.599 4.807 ( 1.431 0.051 1.448) 2.036 4.857 ( 0.219 0.749 0.609) 0.990 4.860 ( 2.308 0.339 -0.018) 2.332 4.931 ( 1.581 -2.237 -0.069) 2.740 5.087 ( 1.321 0.003 -1.391) 1.918 5.190 ( 2.786 0.240 1.085) 3.000 5.238 ( -0.598 2.180 0.491) 2.313 5.268 ( 2.559 -3.609 1.021) 4.540 5.323 ( -0.272 -0.868 0.034) 0.910 5.400 ( -1.629 -2.766 -2.169) 3.874 5.419 ( -0.447 -1.772 2.867) 3.400 5.483 ( -0.100 1.013 -2.227) 2.449 5.498 ( -1.865 -0.462 -0.518) 1.990 5.541 ( 0.854 -0.776 1.055) 1.563 5.671 ( -0.255 2.077 -1.352) 2.491 5.686 ( 1.315 3.581 0.853) 3.909 5.761 ( -1.543 -2.888 -0.150) 3.278 5.820 ( -1.731 -1.118 -1.156) 2.363 5.839 ( -1.173 0.370 1.727) 2.120 5.873 ( 0.316 0.663 -0.883) 1.149 5.989 ( -0.473 -1.534 0.092) 1.608 6.002 ( 0.368 0.609 -0.827) 1.091 6.104 ( 3.882 2.010 1.095) 4.506 6.153 ( 2.040 1.347 -0.020) 2.445 6.207 ( 0.017 0.954 0.406) 1.037 6.234 ( -0.524 -0.196 -0.590) 0.813 6.316 ( -1.124 2.704 -0.348) 2.948 6.348 ( 1.552 2.468 -0.294) 2.930 6.412 ( -2.606 -0.738 1.933) 3.328 6.519 ( -1.960 2.130 -0.291) 2.910 6.582 ( -1.288 -1.911 1.095) 2.552 6.611 ( -1.098 -0.255 -1.309) 1.728 6.712 ( -0.270 -1.915 1.109) 2.229 6.744 ( -0.184 -2.092 -0.519) 2.163 7.070 ( 0.572 0.230 0.135) 0.631 7.100 ( -0.224 0.360 -0.362) 0.558 7.485 ( -0.105 -0.316 0.461) 0.569 7.509 ( 0.140 0.394 -0.821) 0.921 7.580 ( 0.098 -1.375 0.287) 1.408 7.610 ( 0.026 -2.020 -0.850) 2.192 7.951 ( 0.371 -0.453 -0.473) 0.752 7.958 ( 0.276 -0.236 -0.540) 0.651 8.002 ( 0.410 -0.872 0.871) 1.299 8.016 ( 0.701 -1.945 0.525) 2.133 ======================= Grid point 67 (35/56) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -0.499 11.784 7.153) 13.794 1.371 ( 1.875 14.548 4.260) 15.274 1.457 ( -0.714 5.107 1.377) 5.337 1.478 ( 0.237 -6.361 -0.145) 6.367 1.525 ( 0.348 -0.067 -1.240) 1.289 1.546 ( -0.250 0.103 -1.169) 1.200 1.635 ( -3.617 1.630 0.839) 4.055 1.705 ( 0.617 -4.268 0.837) 4.393 1.739 ( -0.974 3.539 -2.055) 4.207 1.826 ( 1.664 6.760 -3.567) 7.822 1.909 ( -1.511 -8.351 -0.691) 8.515 1.973 ( 1.062 -5.629 -1.069) 5.827 2.041 ( 6.300 3.816 0.934) 7.424 2.106 ( -4.296 1.004 0.002) 4.411 2.131 ( 3.482 -1.893 3.128) 5.049 2.160 ( -3.598 -3.382 1.286) 5.103 2.255 ( 1.871 6.189 0.951) 6.535 2.348 ( -1.861 0.764 1.183) 2.334 2.375 ( 1.434 1.556 -0.039) 2.116 2.421 ( -0.284 -1.305 1.776) 2.222 2.474 ( -0.543 -1.037 -0.787) 1.411 2.531 ( 1.207 -1.631 -1.964) 2.824 2.616 ( 1.684 0.776 0.574) 1.941 2.633 ( -3.025 -3.290 -2.461) 5.102 2.662 ( -0.587 -2.178 -2.035) 3.038 2.702 ( -0.197 -3.479 -2.083) 4.060 2.824 ( 0.043 0.643 0.090) 0.650 2.846 ( -1.485 -0.891 -1.145) 2.076 2.936 ( -3.555 3.184 -2.348) 5.319 2.990 ( 3.886 3.360 -2.173) 5.578 3.049 ( 0.678 -6.177 -0.527) 6.236 3.098 ( 2.259 -4.892 -1.341) 5.553 3.193 ( 0.479 -0.082 -0.658) 0.818 3.224 ( -2.143 -2.803 -1.652) 3.896 3.484 ( -0.808 0.687 4.570) 4.692 3.509 ( 0.018 -1.559 2.852) 3.250 3.528 ( -0.152 0.870 -0.957) 1.303 3.550 ( -0.018 -0.863 -0.919) 1.261 3.741 ( 1.320 5.516 2.148) 6.065 3.799 ( -0.711 2.142 -0.422) 2.296 3.850 ( -0.181 -0.310 1.688) 1.726 3.870 ( 0.598 -1.752 -0.161) 1.858 3.931 ( -0.020 -0.517 -0.133) 0.534 3.944 ( -0.555 -0.936 -0.492) 1.194 4.336 ( -1.031 0.167 -0.253) 1.074 4.363 ( -0.044 -2.083 -0.955) 2.292 4.453 ( 0.596 0.490 -0.220) 0.803 4.460 ( 1.630 0.155 -0.727) 1.791 4.623 ( -0.743 4.077 1.191) 4.312 4.645 ( -0.150 2.779 -0.228) 2.792 4.689 ( 0.726 0.649 1.354) 1.668 4.718 ( 0.643 -1.395 2.229) 2.707 4.807 ( -0.673 0.461 -1.561) 1.761 4.840 ( 2.187 -1.769 -0.043) 2.813 4.867 ( -1.155 -0.053 -0.026) 1.157 4.915 ( -1.031 -2.841 -1.748) 3.492 5.108 ( 0.222 0.791 0.815) 1.157 5.163 ( -0.868 -4.555 0.329) 4.649 5.245 ( -0.961 0.870 -1.756) 2.182 5.277 ( 0.383 -0.394 -0.466) 0.720 5.315 ( 0.049 1.098 1.444) 1.815 5.345 ( 0.165 -0.649 0.805) 1.047 5.409 ( 0.084 1.149 1.197) 1.662 5.422 ( -1.016 -0.503 0.228) 1.156 5.529 ( 0.825 1.471 -1.755) 2.434 5.551 ( 2.279 -1.474 -0.596) 2.779 5.657 ( -0.178 -1.577 -0.122) 1.592 5.675 ( -0.568 -2.247 -0.554) 2.383 5.739 ( -1.210 1.156 1.872) 2.511 5.775 ( -0.634 -1.788 2.465) 3.110 5.842 ( 0.634 1.860 -1.554) 2.506 5.880 ( 0.348 -1.682 -1.260) 2.130 6.030 ( -0.258 4.938 0.228) 4.950 6.071 ( 0.711 2.236 -2.208) 3.222 6.167 ( -0.187 -0.124 1.809) 1.823 6.196 ( -0.727 -1.538 -0.114) 1.705 6.231 ( 0.050 2.277 0.151) 2.282 6.259 ( 1.968 -0.061 -0.682) 2.083 6.330 ( -2.315 3.632 0.883) 4.397 6.384 ( 1.536 0.999 -0.656) 1.946 6.411 ( 1.610 -0.586 0.587) 1.811 6.419 ( -2.582 -3.806 0.223) 4.605 6.600 ( 0.161 2.741 0.888) 2.886 6.633 ( 0.067 1.848 -0.437) 1.900 6.658 ( -0.183 -2.501 0.931) 2.675 6.687 ( 0.074 -2.928 -0.290) 2.944 7.084 ( 0.088 0.103 -0.189) 0.232 7.090 ( -0.073 -0.422 -0.415) 0.596 7.496 ( -0.013 1.349 0.093) 1.352 7.519 ( -0.024 0.036 -1.116) 1.117 7.553 ( 0.087 -1.102 0.421) 1.183 7.565 ( -0.024 -1.702 -0.231) 1.718 7.951 ( -0.002 0.252 0.106) 0.273 7.961 ( -0.027 -0.178 -0.012) 0.181 7.986 ( 0.025 -0.834 0.153) 0.848 7.990 ( 0.018 -0.853 0.096) 0.859 ======================= Grid point 68 (36/56) ======================= q-point: ( 0.17 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 0.594 11.275 5.408) 12.519 1.343 ( -3.916 11.785 5.179) 13.455 1.415 ( 0.559 5.258 0.475) 5.309 1.468 ( -2.247 -2.770 0.346) 3.584 1.554 ( 2.186 -5.196 3.281) 6.523 1.581 ( 0.693 -5.255 -0.383) 5.314 1.618 ( 1.924 7.494 -1.723) 7.927 1.699 ( 0.568 -0.118 -1.287) 1.412 1.773 ( 2.814 0.425 -1.263) 3.114 1.888 ( 2.014 1.358 -1.744) 2.990 1.904 ( 1.904 -3.155 -5.438) 6.569 1.968 ( 0.289 1.498 -0.059) 1.527 2.035 ( -3.270 -1.322 -3.885) 5.247 2.108 ( 0.462 1.211 2.433) 2.756 2.149 ( 2.046 -1.114 2.418) 3.358 2.188 ( 3.294 -2.489 3.131) 5.182 2.282 ( -1.483 4.733 2.498) 5.554 2.343 ( 0.030 1.311 -0.453) 1.387 2.393 ( 0.078 -0.106 4.318) 4.320 2.431 ( 0.570 -0.023 0.861) 1.033 2.497 ( 2.160 -1.264 -1.563) 2.950 2.525 ( -0.429 -1.308 1.668) 2.163 2.577 ( 0.761 -2.312 -0.512) 2.487 2.633 ( 1.338 -4.672 1.081) 4.978 2.673 ( 0.238 0.066 -5.721) 5.726 2.691 ( -0.849 -1.924 -4.220) 4.715 2.809 ( -1.322 1.888 -2.248) 3.219 2.866 ( 1.347 -3.422 -0.221) 3.685 2.889 ( 0.390 4.273 -4.703) 6.366 3.008 ( -2.060 -5.877 -1.939) 6.523 3.076 ( 2.654 0.573 1.978) 3.360 3.112 ( -1.473 -3.027 2.146) 3.992 3.184 ( 1.030 0.555 -2.725) 2.965 3.228 ( 1.427 -3.059 -0.788) 3.467 3.453 ( -2.145 1.611 2.710) 3.813 3.485 ( -1.702 -1.747 2.560) 3.536 3.554 ( 0.778 1.732 0.180) 1.907 3.572 ( 1.963 0.182 -0.227) 1.985 3.750 ( -4.289 5.717 -0.740) 7.185 3.769 ( 1.225 3.350 1.360) 3.818 3.822 ( -1.644 -0.575 0.397) 1.787 3.877 ( -0.294 -4.248 0.377) 4.275 3.924 ( -0.175 -0.970 0.081) 0.989 3.933 ( -0.588 -1.775 0.672) 1.987 4.321 ( 0.173 0.778 0.194) 0.820 4.360 ( -0.603 -2.635 -0.505) 2.750 4.492 ( 0.688 2.195 -1.826) 2.937 4.505 ( 3.599 2.539 -0.657) 4.454 4.603 ( -0.252 0.307 1.650) 1.697 4.615 ( -3.552 1.000 -0.683) 3.753 4.682 ( -0.368 2.498 1.221) 2.804 4.708 ( -1.966 -1.756 1.003) 2.820 4.773 ( -3.100 1.537 -1.065) 3.620 4.816 ( -2.674 -1.163 -0.774) 3.017 4.858 ( -0.634 -1.759 2.463) 3.092 4.881 ( -1.851 -2.872 -1.882) 3.901 5.105 ( -0.849 0.534 0.233) 1.030 5.147 ( -0.599 -3.083 0.322) 3.157 5.212 ( -1.814 1.729 -1.058) 2.720 5.258 ( -1.514 -2.456 -0.366) 2.909 5.334 ( 1.033 1.633 1.318) 2.340 5.359 ( 1.404 -0.354 -0.262) 1.472 5.432 ( 1.886 1.096 0.930) 2.371 5.444 ( 2.424 -0.960 -0.911) 2.762 5.546 ( 1.099 2.522 -0.719) 2.844 5.598 ( 2.287 -1.676 -0.776) 2.940 5.651 ( -0.617 -0.712 -0.023) 0.942 5.668 ( -0.013 -0.757 0.475) 0.894 5.712 ( -0.999 -0.431 0.668) 1.277 5.755 ( -1.266 -2.849 2.879) 4.244 5.866 ( 1.395 0.951 -1.370) 2.174 5.887 ( 0.336 -1.109 -0.793) 1.404 6.021 ( -0.743 5.421 -0.248) 5.478 6.071 ( -1.112 1.818 -1.379) 2.538 6.142 ( -1.890 0.279 1.680) 2.545 6.169 ( -1.534 -1.465 -0.233) 2.134 6.196 ( -2.425 2.281 -0.310) 3.343 6.249 ( -2.519 -2.313 0.359) 3.439 6.335 ( 1.870 3.681 -1.180) 4.294 6.384 ( -0.491 0.145 -0.018) 0.512 6.445 ( 1.840 -0.157 1.901) 2.651 6.453 ( 4.132 -2.244 -0.680) 4.751 6.609 ( 0.701 2.673 0.817) 2.881 6.641 ( 0.651 1.706 -0.457) 1.883 6.657 ( 0.132 -2.229 0.760) 2.359 6.694 ( 0.491 -2.827 -0.117) 2.871 7.079 ( -0.268 0.535 -0.127) 0.612 7.094 ( 0.179 -0.749 -0.339) 0.842 7.494 ( -0.165 1.297 0.064) 1.309 7.517 ( -0.163 -0.152 -1.073) 1.096 7.554 ( -0.003 -0.939 0.524) 1.075 7.567 ( 0.203 -1.696 -0.280) 1.731 7.948 ( -0.343 0.190 0.065) 0.397 7.956 ( -0.448 -0.189 0.005) 0.486 7.982 ( -0.388 -0.755 0.164) 0.864 7.986 ( -0.395 -0.818 0.098) 0.913 ======================= Grid point 69 (37/56) ======================= q-point: ( 0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -3.103 10.057 4.309) 11.373 1.308 ( -0.070 5.463 -0.068) 5.464 1.416 ( -1.839 -2.670 2.061) 3.842 1.484 ( 4.249 5.998 5.969) 9.469 1.510 ( -4.213 -9.253 2.854) 10.560 1.623 ( 2.436 -2.619 2.346) 4.277 1.673 ( 2.001 7.883 -3.136) 8.716 1.741 ( 4.467 6.717 -4.603) 9.288 1.815 ( 0.740 -2.408 -4.469) 5.130 1.931 ( 0.277 -7.330 -6.315) 9.679 1.952 ( 0.265 2.534 0.889) 2.698 1.963 ( 3.018 1.814 -1.011) 3.663 2.007 ( 1.009 9.969 -0.603) 10.038 2.118 ( -0.981 -1.025 4.306) 4.534 2.166 ( 1.039 -0.851 2.171) 2.553 2.230 ( 0.345 2.909 3.308) 4.419 2.274 ( 0.755 -6.733 -0.043) 6.776 2.299 ( -2.563 0.460 -0.173) 2.609 2.356 ( -4.725 -2.928 1.969) 5.897 2.377 ( -3.006 -4.280 2.400) 5.755 2.530 ( 2.571 3.203 -1.470) 4.362 2.576 ( -0.162 1.365 -1.901) 2.346 2.607 ( 1.061 -2.279 -4.787) 5.407 2.650 ( -0.351 -3.880 -1.906) 4.337 2.715 ( 2.520 -0.405 -0.881) 2.701 2.727 ( 5.507 -1.209 -0.028) 5.638 2.791 ( 0.902 0.654 -3.485) 3.659 2.839 ( -2.832 -2.522 -2.582) 4.588 2.943 ( 3.811 0.570 0.592) 3.899 2.990 ( 0.995 -3.862 -0.341) 4.003 3.090 ( 1.429 0.811 3.331) 3.714 3.132 ( 1.717 -2.775 3.104) 4.503 3.240 ( 3.894 1.083 -0.717) 4.105 3.275 ( 3.373 -2.065 -1.092) 4.103 3.393 ( -3.287 2.949 1.883) 4.801 3.440 ( -3.115 -1.697 0.200) 3.553 3.547 ( -2.091 1.482 0.858) 2.703 3.560 ( -3.661 0.557 -0.509) 3.738 3.666 ( -2.932 8.108 -0.047) 8.622 3.770 ( -2.936 -0.663 -1.791) 3.503 3.800 ( 1.532 -0.024 0.643) 1.662 3.867 ( -1.452 -6.281 -0.009) 6.446 3.929 ( 0.515 0.540 1.485) 1.662 3.932 ( 1.142 -1.266 0.794) 1.881 4.341 ( 1.343 0.784 1.012) 1.856 4.348 ( -0.446 0.119 0.766) 0.895 4.454 ( -2.704 2.618 -2.620) 4.586 4.520 ( -4.373 -2.118 -2.309) 5.380 4.591 ( 3.197 4.676 1.684) 5.910 4.602 ( -0.857 -1.893 -0.030) 2.078 4.652 ( -2.712 -2.107 -0.792) 3.524 4.696 ( 1.613 -0.604 1.132) 2.062 4.721 ( -1.470 2.008 -0.511) 2.540 4.766 ( -1.979 -2.015 -0.638) 2.896 4.838 ( -1.496 -1.513 1.835) 2.810 4.848 ( -1.495 -0.947 0.720) 1.911 5.080 ( -1.248 1.849 -1.004) 2.446 5.141 ( -0.034 -2.589 -0.175) 2.595 5.187 ( -0.649 2.631 -1.517) 3.106 5.228 ( -1.300 -2.254 0.106) 2.604 5.349 ( 0.461 1.837 0.748) 2.036 5.386 ( 0.905 -1.369 -1.107) 1.980 5.470 ( 1.593 1.235 0.036) 2.016 5.487 ( 1.787 -0.958 -1.563) 2.560 5.575 ( 1.728 3.221 1.138) 3.829 5.621 ( -1.003 0.825 2.137) 2.500 5.643 ( 0.164 0.523 -2.129) 2.199 5.676 ( 1.265 0.785 2.035) 2.521 5.714 ( 1.211 -4.271 -0.641) 4.485 5.736 ( -0.580 -4.115 2.710) 4.961 5.890 ( 0.492 -0.483 -1.268) 1.443 5.895 ( 0.920 -0.787 0.339) 1.257 5.992 ( -2.140 4.854 -0.780) 5.362 6.036 ( -1.616 0.429 -0.033) 1.672 6.104 ( -1.781 2.191 -0.533) 2.874 6.143 ( -1.088 -1.363 0.359) 1.780 6.151 ( -2.501 1.331 0.415) 2.863 6.204 ( -1.204 -3.371 -0.668) 3.641 6.370 ( 1.155 2.055 -1.432) 2.758 6.377 ( -0.101 1.318 -0.195) 1.336 6.482 ( 1.760 1.250 2.151) 3.047 6.528 ( 3.034 -2.937 -0.344) 4.237 6.622 ( 0.413 2.651 0.540) 2.737 6.651 ( 0.287 0.856 -0.429) 0.999 6.666 ( 0.702 -1.187 0.572) 1.492 6.703 ( 0.365 -2.400 -0.061) 2.429 7.077 ( 0.105 0.637 0.041) 0.647 7.093 ( -0.280 -0.694 -0.213) 0.778 7.491 ( -0.120 1.056 0.056) 1.064 7.513 ( -0.167 -0.456 -1.038) 1.146 7.553 ( -0.039 -0.496 0.688) 0.849 7.571 ( 0.216 -1.703 -0.338) 1.750 7.940 ( -0.332 0.104 0.013) 0.348 7.946 ( -0.423 -0.195 -0.009) 0.466 7.973 ( -0.407 -0.626 0.198) 0.772 7.978 ( -0.406 -0.780 0.105) 0.885 ======================= Grid point 70 (38/56) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -2.323 7.634 2.968) 8.514 1.318 ( 0.754 1.712 -0.379) 1.909 1.413 ( 1.726 -3.516 3.311) 5.129 1.458 ( 0.312 -7.942 2.793) 8.424 1.536 ( -0.555 9.467 6.531) 11.515 1.662 ( 1.470 1.144 -0.241) 1.878 1.678 ( -1.135 3.430 -3.765) 5.218 1.759 ( -3.321 3.638 -5.659) 7.502 1.850 ( 1.520 4.495 -2.666) 5.443 1.919 ( 0.777 2.309 -2.097) 3.215 1.975 ( 2.598 0.471 1.056) 2.844 2.008 ( -0.809 2.775 -0.865) 3.018 2.058 ( 1.703 3.713 1.711) 4.429 2.100 ( 1.549 1.171 3.958) 4.409 2.187 ( 1.133 0.445 -0.088) 1.220 2.212 ( -2.874 -6.088 0.104) 6.733 2.247 ( -0.277 -0.305 1.513) 1.568 2.290 ( -0.813 -7.041 0.758) 7.128 2.299 ( -0.873 -3.717 1.614) 4.146 2.327 ( -1.337 -3.597 0.618) 3.887 2.523 ( -0.195 3.818 -6.756) 7.763 2.590 ( -1.954 2.645 -7.473) 8.165 2.616 ( 2.120 -0.948 -0.620) 2.404 2.652 ( -0.558 -3.497 0.845) 3.641 2.689 ( -2.168 -2.794 -0.714) 3.608 2.736 ( -2.284 -2.851 -4.335) 5.669 2.844 ( 0.431 -0.880 0.652) 1.177 2.855 ( 2.406 -1.497 1.115) 3.045 3.013 ( 1.551 -0.221 1.638) 2.267 3.039 ( 2.191 -2.008 1.362) 3.269 3.135 ( -0.473 0.450 4.703) 4.748 3.146 ( 2.894 -0.884 3.438) 4.580 3.307 ( 0.562 1.662 -0.126) 1.759 3.326 ( 0.810 0.734 0.274) 1.127 3.356 ( 0.960 2.277 1.096) 2.703 3.398 ( -0.604 -1.488 0.335) 1.640 3.460 ( -3.849 1.534 -2.640) 4.913 3.492 ( -1.632 -1.686 -2.291) 3.279 3.654 ( 1.085 6.180 1.082) 6.368 3.720 ( -1.271 2.385 -1.834) 3.266 3.830 ( -1.588 -4.514 -0.227) 4.790 3.833 ( 1.629 -2.908 -0.072) 3.334 3.942 ( 0.381 0.421 1.525) 1.627 3.950 ( 0.186 -0.819 1.006) 1.311 4.337 ( -0.571 1.593 0.958) 1.945 4.350 ( -0.376 2.012 1.437) 2.501 4.438 ( 0.457 -0.546 -2.494) 2.594 4.468 ( 0.462 -2.044 -2.112) 2.975 4.586 ( -0.001 -0.869 0.501) 1.003 4.607 ( -0.805 -3.257 0.276) 3.366 4.651 ( 1.266 4.000 0.324) 4.208 4.694 ( -0.556 0.600 1.586) 1.784 4.726 ( -0.402 -0.407 -2.095) 2.172 4.749 ( 0.459 -1.734 -0.991) 2.050 4.814 ( -0.733 -0.974 1.687) 2.081 4.828 ( 0.306 -1.110 1.840) 2.171 5.067 ( 0.135 2.908 -1.361) 3.213 5.146 ( 0.545 -2.999 -0.068) 3.049 5.187 ( 0.665 3.160 -2.629) 4.164 5.214 ( -0.134 -1.156 0.234) 1.187 5.351 ( -0.225 1.765 0.223) 1.794 5.390 ( -0.362 -1.800 -1.300) 2.249 5.490 ( 0.464 1.188 -0.230) 1.296 5.512 ( 0.679 -1.028 -1.685) 2.087 5.575 ( -2.389 3.224 1.837) 4.413 5.613 ( 0.459 0.222 2.782) 2.828 5.636 ( -0.357 2.321 0.534) 2.408 5.692 ( 0.069 0.933 -0.919) 1.312 5.725 ( -0.740 -4.282 2.154) 4.850 5.755 ( 2.152 -5.045 -0.031) 5.485 5.885 ( -0.596 0.174 0.554) 0.832 5.909 ( -0.375 -0.805 0.017) 0.889 5.973 ( 1.256 3.281 -0.252) 3.522 6.016 ( -0.415 -0.624 -1.262) 1.468 6.087 ( 0.687 1.152 -0.006) 1.342 6.101 ( -2.064 1.223 -0.808) 2.532 6.140 ( 0.645 0.158 1.106) 1.290 6.197 ( 0.111 -3.362 -1.200) 3.571 6.364 ( -0.589 2.526 0.042) 2.594 6.393 ( 0.578 0.070 -1.464) 1.575 6.503 ( 0.050 2.345 2.065) 3.125 6.564 ( 0.612 -2.857 -0.027) 2.922 6.621 ( -0.466 2.549 0.084) 2.593 6.656 ( 0.224 -0.187 -0.347) 0.454 6.674 ( -0.113 -0.258 0.625) 0.686 6.707 ( 0.018 -2.142 -0.178) 2.149 7.080 ( -0.068 0.367 0.145) 0.401 7.088 ( 0.050 -0.358 -0.162) 0.396 7.490 ( 0.024 0.865 0.084) 0.870 7.511 ( -0.014 -0.564 -1.033) 1.177 7.553 ( -0.059 -0.212 0.732) 0.764 7.574 ( 0.024 -1.723 -0.347) 1.758 7.937 ( -0.010 0.090 0.003) 0.091 7.942 ( 0.038 -0.212 -0.041) 0.219 7.968 ( -0.027 -0.572 0.220) 0.614 7.973 ( -0.020 -0.769 0.112) 0.777 ======================= Grid point 71 (39/56) ======================= q-point: (-0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 2.036 10.235 2.355) 10.698 1.343 ( 2.319 -1.354 0.121) 2.688 1.424 ( -3.920 5.050 7.180) 9.614 1.479 ( -0.403 1.420 1.449) 2.068 1.519 ( 2.961 -1.038 5.529) 6.357 1.645 ( -2.700 -4.252 1.049) 5.145 1.702 ( 3.250 5.887 -3.557) 7.607 1.729 ( 1.638 4.089 -4.094) 6.014 1.797 ( -4.564 5.119 -5.168) 8.587 1.907 ( -4.860 -4.755 -5.709) 8.878 1.939 ( -4.033 2.194 0.551) 4.624 2.004 ( 0.900 -0.632 0.481) 1.201 2.052 ( -3.069 -1.216 -0.009) 3.301 2.137 ( -5.610 2.029 -0.418) 5.981 2.187 ( 0.954 -0.882 3.553) 3.783 2.218 ( 0.667 -0.190 2.553) 2.645 2.223 ( 3.073 0.325 2.546) 4.004 2.287 ( 1.088 1.307 1.943) 2.582 2.320 ( 5.125 -4.607 -0.069) 6.892 2.352 ( 2.422 -4.768 1.483) 5.550 2.522 ( -1.837 3.702 -1.224) 4.311 2.586 ( -2.377 1.427 -3.659) 4.591 2.620 ( 2.232 1.655 -2.297) 3.605 2.626 ( -0.985 -3.067 -1.944) 3.762 2.678 ( -1.175 -1.500 -4.472) 4.861 2.718 ( 2.429 -3.875 0.729) 4.632 2.812 ( -2.170 -0.963 -0.311) 2.394 2.851 ( -2.007 -3.165 -1.135) 3.916 2.972 ( -3.183 0.268 -0.316) 3.210 3.023 ( -3.769 -3.985 -1.074) 5.589 3.130 ( -1.567 0.166 3.726) 4.046 3.150 ( -2.729 -1.311 0.905) 3.160 3.252 ( -3.899 4.260 -0.349) 5.786 3.340 ( -3.455 -3.107 -2.006) 5.061 3.365 ( 3.977 1.156 2.631) 4.907 3.402 ( 3.273 -1.935 1.431) 4.063 3.498 ( 4.341 3.013 0.511) 5.309 3.538 ( 4.109 -0.786 -0.383) 4.201 3.697 ( 2.844 5.595 0.279) 6.282 3.720 ( 0.958 3.372 -1.486) 3.808 3.813 ( -0.039 -2.987 -0.144) 2.991 3.867 ( 1.410 -5.741 0.125) 5.913 3.937 ( -0.650 0.767 1.367) 1.697 3.940 ( -0.859 0.122 0.888) 1.241 4.334 ( -0.111 1.147 0.876) 1.448 4.348 ( 0.841 0.041 0.987) 1.297 4.461 ( 1.736 2.025 -2.347) 3.552 4.507 ( 1.064 -1.242 -3.464) 3.831 4.567 ( -0.714 0.932 1.540) 1.936 4.624 ( 1.443 -4.419 0.687) 4.698 4.663 ( 0.562 2.092 0.581) 2.243 4.687 ( 0.048 -0.400 -0.273) 0.486 4.706 ( -0.397 2.177 -0.352) 2.241 4.783 ( 2.686 -3.063 -0.657) 4.126 4.813 ( 0.855 -0.133 1.428) 1.670 4.863 ( 2.520 -1.760 0.912) 3.206 5.083 ( 1.248 2.816 -0.632) 3.145 5.160 ( 0.765 -3.212 0.746) 3.385 5.208 ( 1.395 2.367 -2.812) 3.931 5.222 ( 0.871 -0.106 0.385) 0.959 5.344 ( -0.381 1.173 -0.139) 1.241 5.376 ( -1.083 -2.105 -0.660) 2.458 5.489 ( -0.551 2.336 -0.203) 2.408 5.511 ( -0.535 -0.360 -1.267) 1.422 5.524 ( -2.723 2.408 0.839) 3.730 5.569 ( -3.649 -0.449 1.183) 3.862 5.657 ( 1.294 -0.590 1.376) 1.979 5.685 ( -0.902 -1.937 -0.598) 2.219 5.716 ( 0.500 -0.161 1.677) 1.758 5.784 ( 0.812 -4.162 1.322) 4.441 5.867 ( -1.148 0.972 -0.252) 1.525 5.895 ( -0.937 -0.675 -0.855) 1.437 5.999 ( 1.160 3.227 -0.834) 3.529 6.054 ( 3.739 0.289 0.504) 3.784 6.075 ( -0.600 2.990 -0.835) 3.162 6.125 ( 2.710 -0.331 0.127) 2.733 6.167 ( 1.926 -0.300 0.694) 2.069 6.204 ( 0.519 -2.855 -0.915) 3.042 6.356 ( -0.016 2.597 -0.711) 2.693 6.395 ( -0.346 -0.755 -0.894) 1.220 6.478 ( -2.602 2.950 1.844) 4.344 6.550 ( -2.118 -3.337 -0.048) 3.952 6.610 ( -0.502 2.882 0.464) 2.962 6.653 ( -0.643 1.783 -0.608) 1.991 6.668 ( -0.245 -2.244 1.050) 2.489 6.702 ( -0.463 -2.421 -0.253) 2.478 7.076 ( -0.128 0.783 0.023) 0.794 7.094 ( 0.290 -0.734 -0.195) 0.813 7.491 ( 0.135 0.938 0.084) 0.951 7.513 ( 0.198 -0.415 -1.098) 1.191 7.551 ( -0.052 -0.344 0.674) 0.759 7.572 ( -0.188 -1.768 -0.292) 1.802 7.940 ( 0.335 0.169 0.027) 0.377 7.948 ( 0.449 -0.254 -0.033) 0.517 7.972 ( 0.379 -0.628 0.199) 0.760 7.977 ( 0.387 -0.786 0.115) 0.883 ======================= Grid point 72 (40/56) ======================= q-point: (-0.17 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 5.594 13.236 2.701) 14.621 1.325 ( -3.822 10.699 7.554) 13.643 1.411 ( 3.828 0.706 0.346) 3.908 1.485 ( 0.736 0.977 1.633) 2.040 1.523 ( -2.629 -2.806 1.407) 4.095 1.611 ( -1.444 -3.161 -1.000) 3.617 1.692 ( -2.416 2.522 0.034) 3.492 1.727 ( -4.669 -0.321 -1.092) 4.805 1.790 ( 0.369 1.975 -0.847) 2.180 1.846 ( -1.511 6.656 -5.099) 8.519 1.884 ( 2.086 2.170 -1.310) 3.282 1.964 ( -3.613 -5.009 0.317) 6.185 2.002 ( -0.193 -6.958 -3.278) 7.694 2.046 ( -0.086 -7.133 0.372) 7.143 2.175 ( -1.246 5.812 1.693) 6.181 2.204 ( -1.662 -0.278 1.696) 2.391 2.284 ( 0.169 4.050 3.943) 5.655 2.356 ( -0.303 1.347 1.980) 2.414 2.384 ( 3.624 1.466 1.583) 4.217 2.404 ( 0.348 -2.882 1.458) 3.249 2.490 ( -0.158 -2.344 -0.129) 2.353 2.498 ( -2.394 -1.064 -0.265) 2.633 2.592 ( -0.645 1.985 -0.760) 2.222 2.634 ( 1.505 -0.531 -2.236) 2.747 2.704 ( -2.391 -1.349 -2.921) 4.008 2.733 ( -1.514 -4.533 -4.240) 6.389 2.823 ( 3.184 1.469 -1.623) 3.864 2.853 ( 1.799 0.692 -0.198) 1.937 2.928 ( -3.718 -0.217 -3.944) 5.424 2.965 ( 4.009 -4.564 -1.375) 6.229 3.055 ( -5.547 -0.451 1.638) 5.801 3.101 ( -1.748 -4.905 1.385) 5.388 3.199 ( -1.212 2.739 -1.671) 3.429 3.274 ( -2.986 -4.167 -3.088) 5.985 3.448 ( 3.584 0.715 4.620) 5.891 3.480 ( 3.329 -1.882 3.287) 5.042 3.546 ( 0.010 1.953 -0.492) 2.014 3.571 ( -0.828 -0.356 -0.476) 1.020 3.719 ( 0.886 6.699 -0.057) 6.757 3.783 ( 3.194 1.879 0.688) 3.769 3.823 ( 0.768 -0.575 0.522) 1.092 3.872 ( -0.140 -4.090 0.353) 4.107 3.926 ( -0.121 0.423 0.140) 0.462 3.944 ( 0.695 -1.294 0.514) 1.556 4.335 ( 0.337 1.154 0.216) 1.221 4.371 ( 0.564 -1.835 -0.343) 1.950 4.457 ( -1.513 1.741 -0.385) 2.339 4.480 ( -2.357 -0.868 -2.581) 3.602 4.600 ( 2.583 3.082 1.745) 4.384 4.646 ( 1.144 -0.086 -0.008) 1.147 4.664 ( 0.170 2.289 0.454) 2.340 4.700 ( 0.758 -0.003 0.937) 1.205 4.761 ( 4.835 -1.550 -0.528) 5.105 4.812 ( 0.484 -3.419 0.152) 3.456 4.856 ( 2.282 0.635 -0.490) 2.419 4.908 ( 1.645 -1.968 -0.236) 2.576 5.103 ( 0.490 1.855 0.409) 1.961 5.171 ( 0.190 -4.239 0.919) 4.342 5.238 ( 1.580 1.533 -2.095) 3.039 5.246 ( 1.496 0.873 0.200) 1.743 5.333 ( -0.940 0.162 -0.276) 0.993 5.351 ( -1.013 -1.756 0.944) 2.236 5.446 ( -3.309 3.368 1.454) 4.940 5.472 ( -3.240 -0.679 -0.855) 3.419 5.511 ( 0.799 0.165 -1.490) 1.698 5.522 ( 0.067 -0.183 0.286) 0.346 5.665 ( -0.574 -2.077 -0.428) 2.197 5.678 ( 0.350 -3.130 0.215) 3.157 5.737 ( 1.182 2.215 2.022) 3.224 5.787 ( -0.495 -2.232 2.052) 3.072 5.846 ( -0.807 1.190 -1.003) 1.753 5.879 ( -0.367 -1.519 -1.543) 2.196 6.024 ( 1.034 4.192 -0.380) 4.335 6.064 ( -0.216 2.437 -1.360) 2.800 6.133 ( 3.397 1.254 1.385) 3.877 6.186 ( 3.324 0.973 -0.606) 3.516 6.198 ( 0.599 -1.576 0.377) 1.727 6.222 ( 1.546 -0.879 0.240) 1.794 6.364 ( 0.378 1.527 -1.591) 2.237 6.386 ( -0.219 -0.750 -0.060) 0.783 6.411 ( -3.565 3.279 1.373) 5.034 6.488 ( -3.807 -3.650 0.403) 5.290 6.602 ( -0.317 2.899 0.802) 3.025 6.639 ( -0.615 2.189 -0.426) 2.313 6.663 ( -0.275 -2.745 0.944) 2.915 6.692 ( -0.478 -2.787 -0.302) 2.844 7.078 ( 0.288 0.661 -0.144) 0.736 7.095 ( -0.174 -0.791 -0.322) 0.871 7.494 ( 0.137 1.189 0.083) 1.199 7.517 ( 0.199 -0.115 -1.150) 1.173 7.551 ( 0.049 -0.787 0.530) 0.950 7.567 ( -0.223 -1.768 -0.229) 1.797 7.948 ( 0.349 0.243 0.081) 0.433 7.957 ( 0.412 -0.224 -0.021) 0.470 7.981 ( 0.413 -0.759 0.165) 0.879 7.986 ( 0.414 -0.832 0.107) 0.935 ======================= Grid point 91 (41/56) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 2.904 0.000 -12.872) 13.195 0.711 ( -2.904 0.000 12.872) 13.195 0.781 ( -0.874 0.000 -20.121) 20.140 0.781 ( 0.874 0.000 20.121) 20.140 1.383 ( 1.462 0.000 -27.177) 27.216 1.383 ( -1.462 0.000 27.177) 27.216 1.552 ( 4.172 0.000 -3.490) 5.439 1.552 ( -4.172 0.000 3.490) 5.439 1.919 ( -5.729 0.000 -0.690) 5.771 1.919 ( 5.729 0.000 0.690) 5.771 1.952 ( -2.188 0.000 -1.095) 2.447 1.952 ( 2.188 0.000 1.095) 2.447 2.135 ( -0.691 0.000 -0.515) 0.862 2.135 ( 0.691 0.000 0.515) 0.862 2.238 ( -2.249 0.000 0.275) 2.266 2.238 ( 2.249 0.000 -0.275) 2.266 2.363 ( -3.454 0.000 -7.188) 7.975 2.363 ( 3.454 0.000 7.188) 7.975 2.427 ( 2.748 0.000 -4.217) 5.033 2.427 ( -2.748 0.000 4.217) 5.033 2.571 ( -2.633 0.000 -1.939) 3.270 2.571 ( 2.633 0.000 1.939) 3.270 2.674 ( 0.952 0.000 -0.503) 1.077 2.674 ( -0.952 0.000 0.503) 1.077 2.819 ( 3.160 0.000 -1.716) 3.595 2.819 ( -3.160 0.000 1.716) 3.595 2.893 ( 3.124 0.000 -4.295) 5.311 2.893 ( -3.124 0.000 4.295) 5.311 3.083 ( 0.556 0.000 -0.706) 0.898 3.083 ( -0.556 0.000 0.706) 0.898 3.163 ( 2.792 0.000 -2.167) 3.534 3.163 ( -2.792 0.000 2.167) 3.534 3.340 ( -1.038 0.000 -0.849) 1.341 3.340 ( 1.038 0.000 0.849) 1.341 3.448 ( 0.792 0.000 -3.710) 3.794 3.448 ( -0.792 0.000 3.710) 3.794 3.549 ( 0.457 0.000 -2.004) 2.055 3.549 ( -0.457 0.000 2.004) 2.055 3.754 ( -1.514 0.000 -1.457) 2.101 3.754 ( 1.514 0.000 1.457) 2.101 3.922 ( -1.036 0.000 -1.511) 1.832 3.922 ( 1.036 0.000 1.511) 1.832 3.955 ( 3.145 0.000 -1.438) 3.458 3.955 ( -3.145 0.000 1.438) 3.458 4.369 ( -1.917 0.000 -3.173) 3.707 4.369 ( 1.917 0.000 3.173) 3.707 4.439 ( -2.618 0.000 0.250) 2.630 4.439 ( 2.618 0.000 -0.250) 2.630 4.588 ( -0.941 0.000 -1.224) 1.543 4.588 ( 0.941 0.000 1.224) 1.543 4.703 ( -7.326 0.000 -0.692) 7.359 4.703 ( 7.326 0.000 0.692) 7.359 4.755 ( -1.808 0.000 -4.475) 4.826 4.755 ( 1.808 0.000 4.475) 4.826 4.923 ( -1.214 0.000 -0.537) 1.327 4.923 ( 1.214 0.000 0.537) 1.327 5.076 ( -1.608 0.000 -1.485) 2.189 5.076 ( 1.608 0.000 1.485) 2.189 5.316 ( 1.577 0.000 -0.912) 1.822 5.316 ( -1.577 0.000 0.912) 1.822 5.346 ( 0.418 0.000 -1.165) 1.238 5.346 ( -0.418 0.000 1.165) 1.238 5.467 ( 1.278 0.000 -0.941) 1.587 5.467 ( -1.278 0.000 0.941) 1.587 5.539 ( -1.647 0.000 -0.737) 1.805 5.539 ( 1.647 0.000 0.737) 1.805 5.618 ( -2.436 0.000 -0.602) 2.509 5.618 ( 2.436 0.000 0.602) 2.509 5.840 ( -0.799 0.000 -0.226) 0.830 5.840 ( 0.799 0.000 0.226) 0.830 5.881 ( -2.700 0.000 -1.679) 3.179 5.881 ( 2.700 0.000 1.679) 3.179 6.060 ( 3.980 0.000 -2.620) 4.765 6.060 ( -3.980 0.000 2.620) 4.765 6.149 ( -0.972 0.000 -0.910) 1.332 6.149 ( 0.972 0.000 0.910) 1.332 6.170 ( -1.644 0.000 0.115) 1.648 6.170 ( 1.644 0.000 -0.115) 1.648 6.261 ( -1.668 0.000 -0.291) 1.693 6.261 ( 1.668 0.000 0.291) 1.693 6.446 ( -4.046 0.000 -1.692) 4.385 6.446 ( 4.046 0.000 1.692) 4.385 6.605 ( 0.148 0.000 -0.921) 0.933 6.605 ( -0.148 0.000 0.921) 0.933 6.758 ( 0.675 0.000 -0.797) 1.044 6.758 ( -0.675 0.000 0.797) 1.044 7.063 ( -0.241 0.000 -0.497) 0.552 7.063 ( 0.241 0.000 0.497) 0.552 7.510 ( -0.290 0.000 -0.297) 0.415 7.510 ( 0.290 0.000 0.297) 0.415 7.606 ( -0.099 0.000 -0.343) 0.357 7.606 ( 0.099 0.000 0.343) 0.357 7.962 ( -0.035 0.000 -0.269) 0.271 7.962 ( 0.035 0.000 0.269) 0.271 8.068 ( 0.096 0.000 -0.634) 0.641 8.068 ( -0.096 0.000 0.634) 0.641 ======================= Grid point 93 (42/56) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 3.912 0.000 2.683) 4.744 0.788 ( 7.193 0.000 5.198) 8.875 0.882 ( 9.244 0.000 -7.834) 12.117 0.931 ( 11.002 0.000 0.456) 11.011 1.379 ( -0.914 0.000 8.940) 8.986 1.488 ( 7.186 0.000 -24.354) 25.392 1.574 ( 6.719 0.000 14.127) 15.643 1.665 ( 6.317 0.000 0.244) 6.322 1.822 ( -2.138 0.000 -3.928) 4.472 1.851 ( -7.757 0.000 0.313) 7.764 1.928 ( -4.198 0.000 4.953) 6.493 1.986 ( -1.443 0.000 3.782) 4.048 2.096 ( -4.195 0.000 0.573) 4.234 2.118 ( 1.064 0.000 -2.680) 2.883 2.210 ( -2.072 0.000 -2.931) 3.589 2.286 ( 2.112 0.000 -1.092) 2.377 2.296 ( -5.794 0.000 -4.728) 7.478 2.331 ( -1.534 0.000 3.144) 3.499 2.420 ( 4.914 0.000 -3.760) 6.188 2.476 ( 6.652 0.000 7.776) 10.233 2.518 ( -5.496 0.000 1.543) 5.708 2.607 ( 0.990 0.000 3.005) 3.164 2.628 ( -8.459 0.000 -1.724) 8.633 2.687 ( -1.719 0.000 -2.367) 2.925 2.800 ( 3.729 0.000 -3.784) 5.312 2.829 ( 4.277 0.000 -1.751) 4.621 2.929 ( 3.082 0.000 2.725) 4.114 3.008 ( 6.549 0.000 0.499) 6.568 3.057 ( -0.431 0.000 2.601) 2.636 3.078 ( -0.409 0.000 -2.537) 2.570 3.170 ( 1.734 0.000 0.659) 1.855 3.239 ( 2.820 0.000 -0.039) 2.820 3.320 ( -0.341 0.000 -0.507) 0.611 3.351 ( 0.091 0.000 3.278) 3.279 3.393 ( -4.358 0.000 3.847) 5.813 3.410 ( -2.562 0.000 -2.445) 3.541 3.543 ( -1.576 0.000 0.380) 1.621 3.557 ( 0.084 0.000 -2.812) 2.813 3.733 ( -1.679 0.000 1.264) 2.101 3.755 ( -1.381 0.000 1.654) 2.155 3.844 ( -5.674 0.000 -3.191) 6.510 3.880 ( -5.135 0.000 1.276) 5.291 3.946 ( 2.442 0.000 0.272) 2.457 4.048 ( 4.546 0.000 -7.188) 8.505 4.348 ( -3.752 0.000 1.321) 3.977 4.352 ( 0.441 0.000 -1.187) 1.266 4.439 ( 0.437 0.000 2.126) 2.170 4.451 ( -3.742 0.000 0.259) 3.751 4.547 ( -2.475 0.000 0.520) 2.529 4.559 ( 0.310 0.000 0.650) 0.720 4.611 ( -0.859 0.000 -0.554) 1.022 4.677 ( -4.687 0.000 -4.064) 6.203 4.776 ( -0.136 0.000 5.426) 5.428 4.813 ( 1.332 0.000 -0.101) 1.336 4.937 ( 2.503 0.000 0.693) 2.597 4.985 ( 4.297 0.000 4.771) 6.421 5.071 ( 1.577 0.000 -5.020) 5.262 5.123 ( 2.831 0.000 -0.117) 2.833 5.292 ( -0.870 0.000 1.345) 1.601 5.313 ( -1.600 0.000 -0.152) 1.607 5.332 ( -0.999 0.000 1.253) 1.602 5.382 ( 1.974 0.000 0.460) 2.027 5.432 ( -2.116 0.000 0.164) 2.122 5.473 ( -0.742 0.000 -0.383) 0.835 5.513 ( -0.569 0.000 0.435) 0.716 5.567 ( 1.135 0.000 0.616) 1.292 5.576 ( -1.039 0.000 -2.736) 2.926 5.652 ( 0.827 0.000 -1.594) 1.796 5.798 ( -2.003 0.000 -1.225) 2.347 5.826 ( -1.818 0.000 -0.224) 1.832 5.861 ( 0.210 0.000 -2.242) 2.252 5.941 ( 2.594 0.000 -1.024) 2.788 6.009 ( -1.462 0.000 2.885) 3.234 6.094 ( -1.992 0.000 -0.965) 2.213 6.117 ( -2.475 0.000 0.367) 2.502 6.146 ( 0.417 0.000 -0.072) 0.423 6.159 ( 1.758 0.000 -1.645) 2.407 6.219 ( 1.285 0.000 0.653) 1.441 6.259 ( 1.860 0.000 0.958) 2.092 6.294 ( 0.953 0.000 -1.183) 1.519 6.392 ( -0.237 0.000 0.678) 0.718 6.497 ( 0.705 0.000 1.136) 1.338 6.632 ( 2.189 0.000 -1.615) 2.720 6.638 ( 3.008 0.000 2.536) 3.934 6.748 ( -0.176 0.000 1.025) 1.040 6.771 ( 0.596 0.000 -0.773) 0.976 7.062 ( 0.101 0.000 -0.679) 0.687 7.072 ( 0.604 0.000 0.593) 0.847 7.503 ( -0.403 0.000 -0.192) 0.446 7.513 ( -0.051 0.000 0.340) 0.344 7.605 ( -0.032 0.000 -0.473) 0.474 7.608 ( 0.076 0.000 0.313) 0.322 7.959 ( -0.283 0.000 -0.209) 0.352 7.960 ( -0.249 0.000 0.251) 0.353 8.058 ( -0.825 0.000 0.230) 0.857 8.060 ( -0.766 0.000 -0.392) 0.860 ======================= Grid point 94 (43/56) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 11.624 0.000 3.892) 12.258 0.983 ( 11.113 0.000 1.666) 11.237 1.086 ( 9.499 0.000 -1.358) 9.595 1.112 ( 4.849 0.000 1.158) 4.985 1.413 ( 5.866 0.000 -2.561) 6.401 1.558 ( 0.175 0.000 -16.983) 16.984 1.675 ( -0.701 0.000 9.853) 9.878 1.690 ( -7.312 0.000 -0.076) 7.313 1.722 ( 0.394 0.000 1.269) 1.329 1.786 ( -6.546 0.000 4.144) 7.747 1.899 ( 6.308 0.000 -5.329) 8.258 1.942 ( -1.826 0.000 9.755) 9.925 1.993 ( -4.625 0.000 -0.988) 4.730 2.097 ( -4.391 0.000 -4.743) 6.464 2.214 ( 1.471 0.000 -1.006) 1.782 2.242 ( -2.153 0.000 -4.284) 4.794 2.351 ( 1.382 0.000 1.404) 1.970 2.363 ( 3.991 0.000 0.173) 3.995 2.403 ( 0.384 0.000 4.494) 4.511 2.434 ( -4.277 0.000 -0.914) 4.374 2.569 ( 7.729 0.000 0.937) 7.786 2.588 ( 2.795 0.000 2.983) 4.087 2.633 ( -2.067 0.000 -1.758) 2.714 2.700 ( 6.246 0.000 -0.792) 6.296 2.840 ( 0.769 0.000 -2.996) 3.094 2.907 ( 1.478 0.000 2.856) 3.215 3.012 ( 4.919 0.000 -1.199) 5.063 3.075 ( 0.276 0.000 -1.984) 2.003 3.088 ( 3.071 0.000 0.858) 3.189 3.090 ( 0.464 0.000 -1.335) 1.413 3.184 ( 0.457 0.000 -1.119) 1.209 3.215 ( -4.301 0.000 -0.178) 4.304 3.245 ( -9.742 0.000 4.055) 10.553 3.359 ( 2.336 0.000 1.021) 2.550 3.380 ( 2.240 0.000 3.811) 4.421 3.386 ( -1.870 0.000 0.628) 1.973 3.474 ( -1.681 0.000 -2.731) 3.207 3.549 ( -0.945 0.000 -2.042) 2.250 3.652 ( -5.342 0.000 0.580) 5.373 3.733 ( -4.098 0.000 2.058) 4.585 3.756 ( -2.869 0.000 0.712) 2.956 3.782 ( -0.181 0.000 -0.179) 0.254 4.017 ( 3.042 0.000 1.976) 3.627 4.072 ( -1.654 0.000 -7.112) 7.301 4.257 ( -4.199 0.000 -2.232) 4.756 4.333 ( -3.766 0.000 3.102) 4.879 4.397 ( 0.207 0.000 -2.475) 2.484 4.433 ( -0.133 0.000 2.567) 2.570 4.502 ( -1.376 0.000 -1.734) 2.213 4.573 ( -4.743 0.000 -3.480) 5.883 4.606 ( 2.426 0.000 2.570) 3.534 4.635 ( 1.739 0.000 -0.308) 1.766 4.758 ( -1.170 0.000 4.696) 4.839 4.794 ( -2.137 0.000 -1.065) 2.388 5.002 ( 3.453 0.000 0.796) 3.543 5.039 ( 1.475 0.000 1.007) 1.786 5.142 ( 4.624 0.000 -2.540) 5.276 5.174 ( 2.205 0.000 1.028) 2.433 5.267 ( -1.597 0.000 0.965) 1.866 5.271 ( -2.546 0.000 -1.285) 2.852 5.331 ( 0.941 0.000 1.068) 1.424 5.378 ( -1.633 0.000 1.475) 2.200 5.389 ( -1.974 0.000 -0.957) 2.193 5.433 ( -2.971 0.000 1.108) 3.171 5.524 ( 1.512 0.000 1.218) 1.942 5.576 ( -0.009 0.000 -1.984) 1.984 5.602 ( 2.445 0.000 0.274) 2.460 5.655 ( -0.289 0.000 -2.383) 2.400 5.771 ( -1.221 0.000 1.198) 1.711 5.781 ( -2.270 0.000 -0.590) 2.346 5.894 ( 3.455 0.000 -3.938) 5.239 5.971 ( 0.707 0.000 -1.975) 2.098 5.992 ( -0.507 0.000 3.439) 3.476 6.064 ( -2.198 0.000 -1.522) 2.674 6.080 ( -0.990 0.000 1.255) 1.598 6.099 ( -2.330 0.000 0.810) 2.467 6.207 ( 1.377 0.000 -1.320) 1.907 6.227 ( -0.011 0.000 0.847) 0.847 6.303 ( 1.843 0.000 1.820) 2.590 6.310 ( 0.991 0.000 -2.507) 2.696 6.420 ( 2.071 0.000 1.171) 2.379 6.490 ( -1.122 0.000 0.148) 1.132 6.674 ( 1.712 0.000 -2.214) 2.799 6.682 ( 1.134 0.000 2.000) 2.299 6.758 ( 1.102 0.000 1.877) 2.176 6.779 ( 0.237 0.000 -0.963) 0.992 7.068 ( 0.549 0.000 -1.077) 1.208 7.083 ( 0.296 0.000 1.091) 1.131 7.497 ( -0.091 0.000 -0.151) 0.176 7.508 ( -0.384 0.000 0.322) 0.501 7.605 ( 0.088 0.000 -0.598) 0.605 7.609 ( -0.019 0.000 0.414) 0.415 7.953 ( -0.262 0.000 -0.136) 0.295 7.954 ( -0.299 0.000 0.185) 0.352 8.042 ( -0.661 0.000 -0.152) 0.678 8.044 ( -0.751 0.000 0.031) 0.752 ======================= Grid point 95 (44/56) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -7.671 0.000 -4.735) 9.015 1.080 ( 7.671 0.000 4.735) 9.015 1.154 ( 3.933 0.000 -3.355) 5.170 1.154 ( -3.933 0.000 3.355) 5.170 1.560 ( -6.780 0.000 1.292) 6.902 1.560 ( 6.780 0.000 -1.292) 6.902 1.575 ( 3.634 0.000 -19.636) 19.969 1.575 ( -3.634 0.000 19.636) 19.969 1.739 ( 1.579 0.000 -0.874) 1.805 1.739 ( -1.579 0.000 0.874) 1.805 1.930 ( -1.421 0.000 -4.008) 4.252 1.930 ( 1.421 0.000 4.008) 4.252 2.001 ( -4.645 0.000 -1.900) 5.018 2.001 ( 4.645 0.000 1.900) 5.018 2.192 ( -0.014 0.000 -5.531) 5.531 2.192 ( 0.014 0.000 5.531) 5.531 2.360 ( -0.248 0.000 -3.201) 3.211 2.360 ( 0.248 0.000 3.201) 3.211 2.492 ( 2.858 0.000 -8.237) 8.719 2.492 ( -2.858 0.000 8.237) 8.719 2.606 ( -1.997 0.000 -1.605) 2.562 2.606 ( 1.997 0.000 1.605) 2.562 2.722 ( -4.460 0.000 -3.937) 5.949 2.722 ( 4.460 0.000 3.937) 5.949 2.893 ( -3.247 0.000 1.051) 3.413 2.893 ( 3.247 0.000 -1.051) 3.413 3.058 ( 0.378 0.000 -1.858) 1.896 3.058 ( -0.378 0.000 1.858) 1.896 3.077 ( -0.096 0.000 -1.527) 1.530 3.077 ( 0.096 0.000 1.527) 1.530 3.142 ( -0.785 0.000 -0.756) 1.090 3.142 ( 0.785 0.000 0.756) 1.090 3.275 ( 7.055 0.000 -3.049) 7.686 3.275 ( -7.055 0.000 3.049) 7.686 3.404 ( 0.797 0.000 -0.632) 1.017 3.404 ( -0.797 0.000 0.632) 1.017 3.518 ( 2.438 0.000 -0.911) 2.603 3.518 ( -2.438 0.000 0.911) 2.603 3.612 ( -3.245 0.000 0.506) 3.285 3.612 ( 3.245 0.000 -0.506) 3.285 3.780 ( -1.235 0.000 -1.018) 1.601 3.780 ( 1.235 0.000 1.018) 1.600 4.038 ( -0.619 0.000 -5.440) 5.475 4.038 ( 0.619 0.000 5.440) 5.475 4.250 ( 3.352 0.000 -4.011) 5.227 4.250 ( -3.352 0.000 4.011) 5.227 4.421 ( 1.479 0.000 -1.409) 2.043 4.421 ( -1.479 0.000 1.409) 2.043 4.503 ( 1.568 0.000 -0.717) 1.725 4.503 ( -1.569 0.000 0.717) 1.725 4.645 ( -0.972 0.000 -1.271) 1.600 4.645 ( 0.972 0.000 1.271) 1.600 4.756 ( -1.214 0.000 -2.781) 3.034 4.756 ( 1.214 0.000 2.781) 3.034 5.048 ( -0.873 0.000 -0.383) 0.953 5.048 ( 0.873 0.000 0.383) 0.953 5.212 ( -0.567 0.000 -3.249) 3.298 5.212 ( 0.567 0.000 3.249) 3.298 5.229 ( 1.307 0.000 -0.611) 1.443 5.229 ( -1.307 0.000 0.611) 1.443 5.351 ( 0.868 0.000 -0.674) 1.099 5.351 ( -0.868 0.000 0.674) 1.099 5.382 ( 1.741 0.000 -1.395) 2.231 5.382 ( -1.741 0.000 1.395) 2.231 5.559 ( -1.648 0.000 -1.343) 2.126 5.559 ( 1.648 0.000 1.343) 2.126 5.641 ( -1.288 0.000 -1.321) 1.845 5.641 ( 1.288 0.000 1.321) 1.845 5.755 ( -0.101 0.000 -1.500) 1.503 5.755 ( 0.101 0.000 1.500) 1.503 5.974 ( -1.978 0.000 0.027) 1.978 5.974 ( 1.978 0.000 -0.027) 1.978 5.992 ( -2.481 0.000 0.164) 2.487 5.992 ( 2.481 0.000 -0.164) 2.487 6.078 ( -0.527 0.000 -2.711) 2.761 6.078 ( 0.527 0.000 2.711) 2.761 6.223 ( 0.456 0.000 -0.786) 0.909 6.223 ( -0.456 0.000 0.786) 0.909 6.322 ( -0.039 0.000 -2.357) 2.357 6.322 ( 0.039 0.000 2.357) 2.357 6.459 ( -1.848 0.000 -0.613) 1.947 6.459 ( 1.848 0.000 0.613) 1.947 6.691 ( 0.147 0.000 -1.771) 1.777 6.691 ( -0.147 0.000 1.771) 1.777 6.777 ( -0.557 0.000 -1.538) 1.636 6.777 ( 0.557 0.000 1.538) 1.636 7.080 ( 0.514 0.000 -1.386) 1.478 7.080 ( -0.514 0.000 1.386) 1.478 7.500 ( 0.355 0.000 -0.236) 0.426 7.500 ( -0.355 0.000 0.236) 0.426 7.607 ( 0.113 0.000 -0.566) 0.577 7.607 ( -0.113 0.000 0.566) 0.577 7.950 ( 0.037 0.000 -0.131) 0.136 7.950 ( -0.037 0.000 0.131) 0.136 8.035 ( 0.061 0.000 -0.202) 0.211 8.035 ( -0.061 0.000 0.202) 0.211 ======================= Grid point 99 (45/56) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -1.715 13.071 -10.339) 16.754 0.862 ( 1.715 13.071 10.339) 16.754 0.926 ( 2.242 12.661 -15.338) 20.015 0.926 ( -2.242 12.661 15.338) 20.015 1.413 ( 1.317 2.585 -15.803) 16.067 1.413 ( -1.317 2.585 15.803) 16.067 1.627 ( -2.942 5.594 -4.923) 8.011 1.627 ( 2.942 5.594 4.923) 8.011 1.859 ( -3.346 -5.522 -0.081) 6.457 1.859 ( 3.346 -5.522 0.081) 6.457 1.972 ( 0.970 2.868 -3.212) 4.414 1.972 ( -0.970 2.868 3.212) 4.414 2.115 ( 0.039 -1.165 -3.626) 3.809 2.115 ( -0.039 -1.165 3.626) 3.809 2.207 ( -0.568 -2.700 -1.368) 3.079 2.207 ( 0.568 -2.700 1.368) 3.079 2.347 ( -3.742 -1.722 -4.883) 6.388 2.347 ( 3.742 -1.722 4.883) 6.388 2.434 ( -4.677 -0.101 -1.861) 5.035 2.434 ( 4.677 -0.101 1.861) 5.035 2.527 ( -4.608 -2.936 -3.852) 6.685 2.527 ( 4.608 -2.936 3.852) 6.685 2.657 ( -5.385 -1.431 0.333) 5.582 2.657 ( 5.385 -1.431 -0.333) 5.582 2.812 ( -3.786 -0.997 -1.665) 4.254 2.812 ( 3.786 -0.997 1.665) 4.254 2.883 ( -2.194 -1.598 -3.528) 4.451 2.883 ( 2.194 -1.598 3.528) 4.451 3.003 ( 2.777 -6.086 -3.330) 7.473 3.003 ( -2.777 -6.086 3.330) 7.473 3.127 ( -2.272 -1.062 -1.547) 2.947 3.127 ( 2.272 -1.062 1.547) 2.947 3.373 ( -2.291 1.567 -0.860) 2.905 3.373 ( 2.291 1.567 0.860) 2.905 3.495 ( 1.248 1.477 -1.242) 2.299 3.495 ( -1.248 1.477 1.242) 2.299 3.556 ( -0.034 1.008 -1.725) 1.998 3.556 ( 0.034 1.008 1.725) 1.998 3.734 ( 1.704 -3.815 -1.266) 4.366 3.734 ( -1.704 -3.815 1.266) 4.366 3.844 ( 0.736 -1.327 -1.611) 2.213 3.844 ( -0.736 -1.327 1.611) 2.213 3.961 ( 0.261 -0.603 -2.469) 2.555 3.961 ( -0.261 -0.603 2.469) 2.555 4.398 ( -0.287 0.396 -0.306) 0.577 4.398 ( 0.287 0.396 0.306) 0.577 4.440 ( -2.009 0.873 -0.833) 2.344 4.440 ( 2.009 0.873 0.833) 2.344 4.553 ( -3.533 -1.487 -0.417) 3.856 4.553 ( 3.533 -1.487 0.417) 3.856 4.667 ( -4.016 -1.003 -0.253) 4.147 4.667 ( 4.016 -1.003 0.253) 4.147 4.816 ( -2.334 3.696 0.224) 4.377 4.816 ( 2.334 3.696 -0.224) 4.377 4.935 ( 0.611 -0.767 -4.561) 4.665 4.935 ( -0.611 -0.767 4.561) 4.665 5.091 ( 1.397 2.524 -2.747) 3.983 5.091 ( -1.397 2.524 2.747) 3.983 5.307 ( 0.321 -0.693 -1.949) 2.094 5.307 ( -0.321 -0.693 1.949) 2.094 5.411 ( 1.977 1.066 -2.101) 3.076 5.411 ( -1.977 1.066 2.101) 3.076 5.430 ( -0.359 -1.357 -1.480) 2.040 5.430 ( 0.359 -1.357 1.480) 2.040 5.556 ( -1.038 0.695 -2.900) 3.157 5.556 ( 1.038 0.695 2.900) 3.157 5.621 ( 0.007 2.586 -0.801) 2.707 5.621 ( -0.007 2.586 0.801) 2.707 5.770 ( -3.503 -4.620 -1.508) 5.991 5.770 ( 3.503 -4.620 1.508) 5.991 5.872 ( -0.180 -0.680 -1.367) 1.538 5.872 ( 0.180 -0.680 1.367) 1.538 6.035 ( 1.910 -2.152 -2.348) 3.713 6.035 ( -1.910 -2.152 2.348) 3.713 6.142 ( -1.827 0.617 0.492) 1.990 6.142 ( 1.827 0.617 -0.492) 1.990 6.224 ( -1.269 0.428 -0.871) 1.597 6.224 ( 1.269 0.428 0.871) 1.597 6.266 ( -1.761 2.213 -1.261) 3.097 6.266 ( 1.761 2.213 1.261) 3.097 6.440 ( -2.113 0.521 -1.295) 2.533 6.440 ( 2.113 0.521 1.295) 2.533 6.595 ( 0.056 -0.821 -0.443) 0.934 6.595 ( -0.056 -0.821 0.443) 0.934 6.753 ( 0.415 -0.632 -1.065) 1.306 6.753 ( -0.415 -0.632 1.065) 1.306 7.075 ( -0.192 0.793 -0.420) 0.918 7.075 ( 0.192 0.793 0.420) 0.918 7.504 ( 0.150 -0.559 -0.517) 0.776 7.504 ( -0.150 -0.559 0.517) 0.776 7.609 ( -0.024 -0.112 -0.860) 0.868 7.609 ( 0.024 -0.112 0.860) 0.868 7.958 ( -0.043 -0.333 -0.183) 0.382 7.958 ( 0.043 -0.333 0.183) 0.382 8.054 ( 0.016 -1.243 -1.055) 1.631 8.054 ( -0.016 -1.243 1.055) 1.631 ======================= Grid point 101 (46/56) ======================= q-point: ( 0.17 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 2.563 11.153 -6.492) 13.157 0.888 ( 3.215 11.287 4.159) 12.451 0.979 ( 7.632 10.818 6.666) 14.823 1.058 ( 8.861 10.359 -5.573) 14.727 1.378 ( -0.955 1.862 4.346) 4.824 1.518 ( 6.199 -0.510 1.971) 6.525 1.620 ( 1.834 5.945 -8.082) 10.199 1.738 ( 2.898 1.702 2.603) 4.252 1.785 ( 0.984 -1.736 -7.349) 7.615 1.858 ( -3.739 -1.483 1.476) 4.284 1.941 ( -2.409 3.014 2.028) 4.359 1.988 ( -2.000 2.227 3.417) 4.543 2.081 ( 2.461 -0.078 4.815) 5.407 2.151 ( -4.694 1.656 -2.122) 5.411 2.186 ( -0.272 -4.329 0.400) 4.356 2.220 ( 5.201 -1.053 -1.193) 5.439 2.277 ( -3.140 -2.841 -2.821) 5.088 2.353 ( -7.265 0.283 -1.052) 7.346 2.406 ( 2.478 -1.073 -0.365) 2.725 2.444 ( 4.269 -1.773 0.350) 4.636 2.527 ( 1.931 -0.656 3.538) 4.084 2.586 ( -1.902 -1.874 1.743) 3.188 2.588 ( -1.563 -2.930 -2.112) 3.935 2.700 ( -5.017 0.510 -1.114) 5.164 2.714 ( -0.108 -3.493 -1.398) 3.764 2.842 ( 3.779 -2.128 -1.862) 4.720 2.894 ( 2.769 -3.161 0.514) 4.233 2.961 ( 3.810 -3.322 0.490) 5.079 2.996 ( 2.911 -7.727 1.349) 8.366 3.063 ( 0.981 0.484 1.098) 1.550 3.129 ( 2.708 -2.146 -1.343) 3.707 3.177 ( 1.517 -2.023 1.515) 2.947 3.336 ( -0.489 1.113 1.562) 1.979 3.394 ( -2.539 -0.027 1.643) 3.025 3.443 ( -3.473 2.603 -0.484) 4.367 3.462 ( -1.057 3.778 -0.349) 3.938 3.525 ( -2.081 -1.598 0.083) 2.625 3.567 ( -2.186 0.825 -1.234) 2.642 3.661 ( -4.249 -6.121 -0.186) 7.454 3.765 ( -0.030 0.132 -1.487) 1.493 3.813 ( -1.469 -3.516 1.318) 4.032 3.885 ( 2.701 2.905 1.954) 4.422 3.926 ( -2.301 0.243 -0.936) 2.496 4.021 ( 3.629 -2.513 -3.955) 5.927 4.347 ( -4.164 -0.098 0.094) 4.167 4.376 ( -2.907 -1.991 0.553) 3.567 4.397 ( -0.187 2.740 -1.160) 2.981 4.445 ( -1.590 -0.529 0.340) 1.710 4.546 ( 2.630 -0.552 0.939) 2.847 4.581 ( -2.776 1.491 1.214) 3.376 4.625 ( 1.181 0.865 0.123) 1.469 4.736 ( -2.998 2.502 -1.255) 4.102 4.757 ( 1.744 -0.733 1.459) 2.388 4.837 ( -0.082 2.413 -1.778) 2.999 4.920 ( -0.602 -2.199 4.495) 5.040 4.940 ( 0.075 -0.511 -1.764) 1.838 5.079 ( 0.780 -2.715 2.034) 3.481 5.143 ( 2.618 4.183 -2.217) 5.410 5.285 ( -1.946 -2.094 0.819) 2.974 5.306 ( -0.512 -0.008 -1.719) 1.794 5.375 ( -1.390 0.162 1.191) 1.838 5.394 ( -2.400 -1.338 -0.020) 2.748 5.439 ( 0.728 0.600 1.379) 1.671 5.463 ( 1.774 1.525 -1.671) 2.875 5.516 ( -1.893 0.250 -0.490) 1.971 5.574 ( 0.496 1.569 0.998) 1.924 5.613 ( -1.080 2.022 -2.764) 3.591 5.626 ( 0.402 -0.161 -0.870) 0.972 5.746 ( 1.603 -1.372 0.337) 2.136 5.843 ( 3.062 -2.429 -0.826) 3.995 5.850 ( -1.380 0.031 -0.261) 1.405 5.894 ( 1.653 -2.375 -0.050) 2.894 6.000 ( -1.423 -1.515 2.269) 3.077 6.078 ( 0.768 -3.078 -0.920) 3.303 6.091 ( -2.050 0.031 -0.542) 2.121 6.148 ( -2.271 0.562 -0.875) 2.498 6.175 ( 0.038 1.992 0.336) 2.021 6.237 ( 0.358 -0.983 0.453) 1.140 6.270 ( 1.216 1.805 0.260) 2.192 6.294 ( -0.752 0.977 -0.342) 1.280 6.424 ( 1.462 2.548 0.064) 2.938 6.486 ( 1.427 0.153 0.644) 1.573 6.600 ( 1.487 -2.036 0.203) 2.530 6.631 ( 2.205 -1.102 0.477) 2.511 6.747 ( -0.003 -0.365 1.236) 1.289 6.762 ( 0.464 -0.834 -0.765) 1.224 7.071 ( -0.090 0.474 -0.467) 0.672 7.082 ( 0.355 0.775 0.206) 0.877 7.498 ( -0.261 -0.412 0.294) 0.569 7.508 ( 0.054 -0.513 -0.276) 0.585 7.608 ( -0.100 -0.098 -0.450) 0.471 7.610 ( -0.030 -0.164 0.375) 0.411 7.954 ( -0.312 -0.376 -0.084) 0.496 7.957 ( -0.237 -0.309 0.104) 0.403 8.045 ( -0.699 -1.119 0.026) 1.319 8.048 ( -0.644 -1.158 -0.133) 1.331 ======================= Grid point 102 (47/56) ======================= q-point: ( 0.33 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 8.780 8.408 2.698) 12.452 1.016 ( 8.449 3.927 0.981) 9.369 1.133 ( 6.346 7.305 0.966) 9.725 1.209 ( 3.514 7.166 -0.681) 8.010 1.410 ( 5.892 1.610 -5.328) 8.105 1.605 ( 0.156 1.047 -8.668) 8.733 1.639 ( 1.174 -0.791 5.677) 5.850 1.688 ( -3.359 -0.041 -3.747) 5.033 1.774 ( -2.325 2.052 0.340) 3.119 1.834 ( -5.937 3.883 7.389) 10.243 1.863 ( -3.865 -1.905 5.076) 6.659 1.946 ( 3.075 3.989 -2.920) 5.822 2.085 ( -1.968 5.220 -2.705) 6.200 2.117 ( -3.489 0.915 1.250) 3.818 2.188 ( -1.578 -4.478 -4.278) 6.391 2.232 ( -1.847 -0.615 -0.115) 1.950 2.293 ( 1.260 -0.888 6.045) 6.238 2.348 ( 5.122 -2.939 0.833) 5.964 2.381 ( 1.860 -1.504 -3.265) 4.047 2.463 ( -2.301 1.355 -0.039) 2.671 2.554 ( 3.241 -1.512 0.168) 3.580 2.574 ( 1.118 -2.316 0.612) 2.643 2.635 ( 0.731 -0.017 -0.597) 0.944 2.664 ( 6.490 -2.486 -1.061) 7.030 2.759 ( 2.550 -4.189 -1.590) 5.156 2.890 ( 0.332 -3.382 1.975) 3.931 2.978 ( 5.400 -4.674 -2.655) 7.619 3.013 ( 2.424 -3.563 2.924) 5.207 3.057 ( 0.295 -1.688 0.019) 1.713 3.112 ( 4.759 -2.660 -0.846) 5.517 3.132 ( -1.459 -1.230 -0.979) 2.145 3.190 ( -1.235 0.568 2.863) 3.169 3.267 ( -8.530 -0.015 2.326) 8.841 3.365 ( -2.962 0.698 0.156) 3.047 3.372 ( 2.131 0.844 -1.117) 2.550 3.437 ( -4.678 0.074 0.804) 4.747 3.480 ( 0.254 0.115 -2.840) 2.854 3.504 ( -2.711 -3.206 1.819) 4.576 3.606 ( -1.723 -1.715 0.226) 2.442 3.715 ( -5.340 -1.305 -2.791) 6.165 3.775 ( -0.471 3.038 2.038) 3.688 3.865 ( -3.204 3.106 0.078) 4.463 3.971 ( 4.476 -0.512 2.155) 4.994 4.064 ( 0.802 -2.407 -4.067) 4.794 4.276 ( -3.345 1.351 -3.011) 4.699 4.310 ( -3.035 -1.091 2.381) 4.009 4.406 ( 1.443 1.619 0.319) 2.192 4.444 ( 1.383 1.037 2.113) 2.730 4.523 ( -2.105 1.633 -1.873) 3.257 4.577 ( -2.660 -0.049 -0.614) 2.731 4.640 ( 0.630 2.777 0.223) 2.857 4.666 ( -0.345 2.970 -1.371) 3.289 4.775 ( -0.738 0.811 1.153) 1.591 4.819 ( -2.037 1.556 1.097) 2.788 4.935 ( 2.081 -7.045 2.073) 7.633 4.952 ( 1.161 -3.637 -0.233) 3.825 5.100 ( 1.113 -6.292 1.631) 6.594 5.188 ( 2.037 3.503 -1.950) 4.497 5.227 ( -3.891 -4.293 -0.731) 5.840 5.286 ( -1.905 0.920 0.894) 2.297 5.339 ( -1.704 -0.742 -3.558) 4.014 5.354 ( -1.222 0.116 2.631) 2.903 5.461 ( 1.191 3.607 0.439) 3.824 5.469 ( 0.014 2.361 1.178) 2.638 5.516 ( 1.195 0.490 -0.940) 1.597 5.585 ( -1.005 0.039 -0.050) 1.007 5.594 ( 0.647 0.471 -0.253) 0.839 5.625 ( -0.446 -1.152 -1.711) 2.111 5.795 ( 1.927 2.734 1.732) 3.767 5.823 ( -1.178 1.663 -0.316) 2.062 5.892 ( 3.197 -0.595 -3.314) 4.643 5.933 ( 1.774 -3.499 -0.522) 3.957 5.977 ( -0.997 -1.494 2.339) 2.949 6.051 ( -2.190 -1.831 -2.346) 3.695 6.062 ( -1.067 -0.877 -0.008) 1.382 6.108 ( -2.402 0.954 2.237) 3.418 6.202 ( 1.954 0.098 -0.426) 2.002 6.244 ( -0.133 0.594 0.661) 0.898 6.276 ( 0.220 -2.201 -1.513) 2.680 6.291 ( 0.601 0.915 0.932) 1.438 6.458 ( 1.414 2.537 0.401) 2.932 6.495 ( -0.355 1.338 0.086) 1.387 6.640 ( 2.069 -2.672 -0.877) 3.491 6.663 ( 0.881 -1.733 0.940) 2.159 6.756 ( 0.779 -0.500 1.702) 1.937 6.769 ( 0.213 -0.958 -0.844) 1.294 7.073 ( 0.344 0.209 -0.778) 0.876 7.086 ( 0.049 0.377 0.523) 0.647 7.496 ( 0.020 -0.199 0.183) 0.271 7.506 ( -0.264 -0.329 -0.136) 0.443 7.606 ( -0.034 -0.145 -0.444) 0.468 7.609 ( -0.082 -0.236 0.339) 0.421 7.948 ( -0.252 -0.395 -0.079) 0.475 7.951 ( -0.322 -0.323 0.103) 0.467 8.032 ( -0.584 -0.958 -0.076) 1.125 8.034 ( -0.667 -0.990 -0.010) 1.194 ======================= Grid point 103 (48/56) ======================= q-point: ( 0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -2.586 1.132 -4.869) 5.628 1.139 ( 2.586 1.132 4.869) 5.628 1.183 ( -2.597 7.309 -1.338) 7.871 1.183 ( 2.597 7.309 1.338) 7.871 1.542 ( 2.669 -0.197 -5.166) 5.818 1.542 ( -2.669 -0.197 5.166) 5.818 1.643 ( 1.848 4.331 -15.477) 16.178 1.643 ( -1.848 4.331 15.477) 16.178 1.760 ( 0.250 1.656 -4.470) 4.773 1.760 ( -0.250 1.656 4.470) 4.773 1.900 ( -6.826 -1.012 -5.252) 8.672 1.900 ( 6.826 -1.012 5.252) 8.672 2.054 ( -0.665 5.077 -0.407) 5.136 2.054 ( 0.665 5.077 0.407) 5.136 2.187 ( 0.746 -2.491 -5.061) 5.690 2.187 ( -0.746 -2.491 5.061) 5.690 2.324 ( -2.576 -1.889 -5.291) 6.180 2.324 ( 2.576 -1.889 5.291) 6.180 2.494 ( 3.778 -0.711 -6.223) 7.315 2.494 ( -3.778 -0.711 6.223) 7.315 2.568 ( -0.727 -4.226 -2.147) 4.795 2.568 ( 0.727 -4.226 2.147) 4.795 2.707 ( -2.727 -0.475 -2.297) 3.597 2.707 ( 2.727 -0.475 2.297) 3.597 2.845 ( -2.094 -3.419 -1.274) 4.207 2.845 ( 2.094 -3.419 1.274) 4.207 3.039 ( 0.189 -4.317 -1.815) 4.687 3.039 ( -0.189 -4.317 1.815) 4.687 3.090 ( 1.364 0.974 -0.930) 1.917 3.090 ( -1.364 0.974 0.930) 1.917 3.133 ( -1.723 0.897 -1.299) 2.337 3.133 ( 1.723 0.897 1.299) 2.337 3.255 ( -6.170 -0.717 0.624) 6.243 3.255 ( 6.170 -0.716 -0.624) 6.243 3.411 ( -0.492 -0.193 -0.675) 0.857 3.411 ( 0.492 -0.193 0.675) 0.857 3.469 ( -0.044 -3.699 -4.182) 5.583 3.469 ( 0.044 -3.699 4.182) 5.583 3.619 ( -2.759 0.819 -3.580) 4.594 3.619 ( 2.759 0.819 3.580) 4.594 3.800 ( -2.684 1.851 -0.597) 3.315 3.800 ( 2.684 1.851 0.597) 3.314 4.047 ( -1.450 -0.264 -5.024) 5.236 4.047 ( 1.449 -0.264 5.024) 5.236 4.254 ( 1.569 0.853 -3.085) 3.565 4.254 ( -1.569 0.853 3.085) 3.565 4.465 ( -1.431 4.432 -4.690) 6.610 4.465 ( 1.431 4.432 4.690) 6.610 4.494 ( 0.213 -0.671 -2.009) 2.129 4.494 ( -0.213 -0.671 2.009) 2.129 4.668 ( -0.240 1.801 -1.469) 2.337 4.668 ( 0.240 1.801 1.469) 2.337 4.775 ( 0.523 1.070 -4.187) 4.353 4.775 ( -0.523 1.070 4.187) 4.353 4.966 ( -0.141 -7.186 -1.413) 7.325 4.966 ( 0.141 -7.186 1.413) 7.325 5.142 ( -3.584 -5.788 -1.664) 7.008 5.142 ( 3.584 -5.788 1.664) 7.008 5.236 ( 2.098 1.552 -1.748) 3.141 5.236 ( -2.098 1.552 1.748) 3.141 5.335 ( 0.704 0.519 -4.319) 4.406 5.335 ( -0.704 0.519 4.319) 4.406 5.473 ( 0.043 4.381 -1.346) 4.584 5.473 ( -0.043 4.381 1.346) 4.584 5.550 ( -1.300 -0.466 -1.208) 1.835 5.550 ( 1.300 -0.466 1.208) 1.835 5.612 ( -0.818 -0.989 -1.545) 2.008 5.612 ( 0.818 -0.989 1.545) 2.008 5.810 ( -0.243 3.267 -0.592) 3.329 5.810 ( 0.243 3.267 0.592) 3.329 5.957 ( 0.384 -1.659 -1.503) 2.271 5.957 ( -0.384 -1.659 1.503) 2.271 5.981 ( -3.608 -1.959 -0.359) 4.122 5.981 ( 3.608 -1.959 0.359) 4.122 6.068 ( 0.151 0.219 -0.754) 0.800 6.068 ( -0.151 0.219 0.754) 0.800 6.231 ( -0.529 -0.092 -0.250) 0.592 6.231 ( 0.529 -0.092 0.250) 0.592 6.292 ( 0.597 -1.084 -1.428) 1.890 6.292 ( -0.597 -1.084 1.428) 1.890 6.480 ( -0.695 2.035 -0.714) 2.266 6.480 ( 0.695 2.035 0.714) 2.266 6.667 ( 0.299 -2.127 -1.732) 2.759 6.667 ( -0.299 -2.127 1.732) 2.759 6.768 ( -0.318 -0.903 -1.601) 1.866 6.768 ( 0.318 -0.903 1.601) 1.866 7.082 ( 0.355 0.129 -1.022) 1.089 7.082 ( -0.355 0.129 1.022) 1.089 7.499 ( -0.278 -0.162 -0.124) 0.345 7.499 ( 0.278 -0.162 0.124) 0.345 7.607 ( 0.062 -0.231 -0.531) 0.583 7.607 ( -0.062 -0.231 0.531) 0.583 7.946 ( 0.064 -0.366 -0.104) 0.386 7.946 ( -0.064 -0.366 0.104) 0.386 8.026 ( 0.007 -0.911 -0.398) 0.994 8.026 ( -0.007 -0.911 0.398) 0.994 ======================= Grid point 107 (49/56) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -3.072 14.826 -7.546) 16.917 1.164 ( 3.072 14.826 7.546) 16.917 1.230 ( 1.473 15.267 -6.681) 16.730 1.230 ( -1.473 15.267 6.681) 16.730 1.472 ( 0.101 2.838 -7.273) 7.808 1.472 ( -0.101 2.838 7.273) 7.808 1.708 ( -2.065 -0.860 -3.810) 4.418 1.708 ( 2.065 -0.860 3.810) 4.418 1.734 ( 0.349 -2.876 -0.795) 3.004 1.734 ( -0.349 -2.876 0.795) 3.004 2.043 ( -0.735 1.775 -4.394) 4.796 2.043 ( 0.735 1.775 4.394) 4.796 2.112 ( -1.172 -4.899 -2.549) 5.645 2.112 ( 1.172 -4.899 2.549) 5.645 2.155 ( -2.024 4.462 -5.086) 7.062 2.155 ( 2.024 4.462 5.086) 7.062 2.295 ( 1.174 -3.735 -3.285) 5.111 2.295 ( -1.174 -3.735 3.285) 5.111 2.408 ( -1.853 -0.520 -0.626) 2.024 2.408 ( 1.853 -0.520 0.626) 2.024 2.492 ( -3.972 -1.568 -4.569) 6.253 2.492 ( 3.972 -1.568 4.569) 6.253 2.626 ( -2.433 -0.568 -0.149) 2.503 2.626 ( 2.433 -0.568 0.149) 2.503 2.769 ( 0.123 -7.373 -1.061) 7.450 2.769 ( -0.123 -7.373 1.061) 7.450 2.806 ( -2.514 0.114 0.040) 2.517 2.806 ( 2.514 0.114 -0.040) 2.517 2.940 ( -8.612 -0.698 0.166) 8.642 2.940 ( 8.612 -0.698 -0.166) 8.642 3.129 ( -2.900 0.410 -1.356) 3.228 3.129 ( 2.900 0.410 1.356) 3.228 3.307 ( -2.348 -8.019 0.076) 8.356 3.307 ( 2.348 -8.019 -0.076) 8.356 3.502 ( -2.939 0.568 -0.218) 3.001 3.502 ( 2.939 0.568 0.218) 3.001 3.570 ( -2.083 -0.429 -1.110) 2.399 3.570 ( 2.083 -0.429 1.110) 2.399 3.696 ( -1.858 2.167 -1.640) 3.291 3.696 ( 1.858 2.167 1.640) 3.291 3.865 ( -3.120 1.102 -0.525) 3.350 3.865 ( 3.120 1.102 0.525) 3.350 3.948 ( -1.409 -0.359 0.389) 1.505 3.948 ( 1.409 -0.359 -0.389) 1.505 4.384 ( 0.315 -1.838 -1.751) 2.558 4.384 ( -0.315 -1.838 1.751) 2.558 4.443 ( -0.389 0.125 -0.831) 0.926 4.443 ( 0.389 0.125 0.831) 0.926 4.563 ( -1.744 2.373 -0.883) 3.074 4.563 ( 1.744 2.373 0.883) 3.074 4.682 ( -1.667 1.953 -0.938) 2.734 4.682 ( 1.667 1.953 0.938) 2.734 4.871 ( 1.081 0.703 -2.416) 2.738 4.871 ( -1.081 0.703 2.416) 2.738 4.896 ( -0.348 -2.046 -3.790) 4.321 4.896 ( 0.348 -2.046 3.790) 4.321 5.154 ( -3.110 1.966 -3.061) 4.785 5.154 ( 3.110 1.966 3.061) 4.785 5.288 ( -1.645 -1.199 -2.341) 3.103 5.288 ( 1.645 -1.199 2.341) 3.103 5.334 ( -1.089 -3.114 -1.834) 3.774 5.334 ( 1.089 -3.114 1.834) 3.774 5.431 ( -0.229 -0.956 -1.422) 1.729 5.431 ( 0.229 -0.956 1.422) 1.729 5.549 ( -0.201 -1.869 -2.507) 3.134 5.549 ( 0.201 -1.869 2.507) 3.134 5.678 ( -1.488 1.461 -2.228) 3.052 5.678 ( 1.488 1.461 2.228) 3.052 5.756 ( -0.569 1.748 -1.893) 2.639 5.756 ( 0.569 1.748 1.893) 2.639 5.860 ( 0.285 0.269 -1.125) 1.191 5.860 ( -0.285 0.269 1.125) 1.191 5.987 ( 1.768 -0.939 -2.180) 2.960 5.987 ( -1.768 -0.939 2.180) 2.960 6.178 ( -1.333 2.558 -0.169) 2.889 6.178 ( 1.333 2.558 0.169) 2.889 6.212 ( -0.261 -0.280 -1.255) 1.312 6.212 ( 0.261 -0.280 1.255) 1.312 6.322 ( 0.052 2.228 -2.119) 3.075 6.322 ( -0.052 2.228 2.119) 3.075 6.453 ( -1.880 -0.331 -1.963) 2.738 6.453 ( 1.880 -0.331 1.963) 2.738 6.586 ( 0.689 0.519 -1.393) 1.638 6.586 ( -0.689 0.519 1.393) 1.638 6.727 ( 0.231 -1.963 -1.072) 2.249 6.727 ( -0.231 -1.963 1.072) 2.249 7.086 ( -0.378 0.143 -0.353) 0.537 7.086 ( 0.378 0.143 0.353) 0.537 7.495 ( 0.184 -0.129 -0.812) 0.843 7.495 ( -0.184 -0.129 0.812) 0.843 7.592 ( -0.066 -1.477 -0.823) 1.692 7.592 ( 0.066 -1.477 0.823) 1.692 7.953 ( -0.052 -0.120 -0.185) 0.226 7.953 ( 0.052 -0.120 0.185) 0.226 8.022 ( -0.011 -1.714 -0.545) 1.798 8.022 ( 0.011 -1.714 0.545) 1.798 ======================= Grid point 109 (50/56) ======================= q-point: ( 0.17 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -2.143 12.863 -8.286) 15.450 1.178 ( -0.940 13.064 10.513) 16.795 1.266 ( 5.255 14.357 -0.972) 15.320 1.302 ( 4.696 12.088 -1.600) 13.066 1.467 ( -0.491 6.315 1.646) 6.544 1.533 ( 5.550 1.818 -2.061) 6.193 1.651 ( -2.988 -4.122 1.222) 5.235 1.688 ( -1.224 0.766 -2.444) 2.838 1.787 ( 2.710 -4.494 2.743) 5.921 1.822 ( 5.898 1.106 0.416) 6.015 1.982 ( -5.754 -1.508 -3.379) 6.841 2.023 ( -2.397 -1.154 -2.046) 3.356 2.097 ( -0.079 -5.723 3.954) 6.956 2.113 ( -0.173 -0.466 -1.264) 1.359 2.163 ( 3.490 3.942 2.319) 5.753 2.233 ( 4.695 2.949 2.460) 6.065 2.263 ( -3.140 0.155 0.781) 3.239 2.306 ( -1.595 -1.801 -1.997) 3.126 2.378 ( -0.709 0.064 -1.261) 1.448 2.443 ( 4.364 0.300 -5.691) 7.178 2.496 ( 2.698 -0.520 1.300) 3.039 2.547 ( -2.512 -1.835 -0.027) 3.111 2.567 ( -0.272 0.407 0.508) 0.706 2.639 ( -0.462 -4.049 -1.376) 4.301 2.714 ( -5.679 -0.696 2.693) 6.323 2.762 ( -0.244 -4.483 -0.019) 4.490 2.802 ( 2.334 -5.138 0.820) 5.703 2.835 ( 2.442 -4.007 0.866) 4.772 2.926 ( 6.754 -1.495 -0.684) 6.951 3.059 ( -3.098 -0.760 -0.121) 3.192 3.106 ( 6.551 -1.031 -0.510) 6.651 3.160 ( -0.407 -0.570 1.017) 1.235 3.265 ( -1.240 -7.079 0.343) 7.195 3.335 ( -0.126 -7.741 0.813) 7.785 3.442 ( -2.669 2.047 2.158) 3.996 3.495 ( -3.579 1.298 -1.199) 3.991 3.553 ( 0.240 2.107 0.945) 2.322 3.579 ( -0.814 -1.981 -1.579) 2.661 3.622 ( -5.358 3.814 -0.984) 6.650 3.749 ( 2.453 0.560 0.015) 2.516 3.807 ( -1.589 1.264 0.203) 2.040 3.905 ( -0.031 0.284 0.310) 0.421 3.952 ( 2.360 -2.133 -1.717) 3.616 3.975 ( 0.120 0.010 0.805) 0.814 4.340 ( -2.115 -0.594 -0.434) 2.239 4.375 ( -2.123 1.589 -0.148) 2.656 4.433 ( -0.077 0.021 1.111) 1.114 4.456 ( 0.088 0.764 -0.904) 1.187 4.548 ( 1.001 2.114 0.248) 2.352 4.609 ( 0.292 1.612 0.636) 1.757 4.642 ( 0.338 0.913 -0.457) 1.076 4.709 ( 0.344 -0.368 -0.682) 0.848 4.816 ( -3.515 2.098 0.921) 4.196 4.849 ( -3.049 -5.166 1.784) 6.258 4.873 ( -0.748 -0.409 -1.842) 2.030 4.922 ( 0.058 -0.521 0.187) 0.557 5.087 ( -3.365 2.847 -1.303) 4.596 5.191 ( -0.751 -2.152 3.532) 4.203 5.234 ( -1.583 -0.083 -1.674) 2.305 5.313 ( -0.806 -4.588 -1.232) 4.818 5.322 ( 0.702 1.500 -1.560) 2.275 5.349 ( 0.423 -1.101 2.692) 2.939 5.434 ( 0.814 -1.005 0.825) 1.533 5.469 ( 2.629 -0.429 0.093) 2.665 5.512 ( -0.519 -0.851 -2.218) 2.432 5.580 ( 0.495 -2.087 -2.547) 3.330 5.647 ( -1.533 2.921 0.761) 3.386 5.693 ( 0.020 2.390 1.309) 2.725 5.743 ( 1.222 -0.870 0.717) 1.663 5.812 ( 2.825 0.129 -0.347) 2.850 5.849 ( -0.073 0.416 0.312) 0.525 5.877 ( 0.803 0.576 -1.029) 1.427 5.954 ( -1.494 -1.215 2.011) 2.784 6.022 ( 1.556 -1.153 -1.355) 2.363 6.115 ( -3.820 2.225 -0.154) 4.424 6.159 ( -2.123 0.597 -0.507) 2.263 6.207 ( -0.340 0.081 1.031) 1.089 6.235 ( 1.420 1.351 -1.377) 2.395 6.295 ( -1.361 1.271 1.499) 2.391 6.347 ( -0.323 3.030 -0.022) 3.047 6.456 ( 2.651 -0.315 -1.930) 3.295 6.498 ( 2.305 0.053 1.473) 2.736 6.581 ( 0.086 0.991 1.239) 1.589 6.608 ( 1.298 -0.559 -1.001) 1.732 6.723 ( 0.077 -2.024 0.903) 2.217 6.736 ( 0.447 -1.780 -0.491) 1.900 7.074 ( -0.392 -0.047 -0.199) 0.442 7.095 ( 0.259 0.320 0.023) 0.413 7.491 ( -0.120 -0.096 0.657) 0.675 7.498 ( 0.098 -0.215 -0.640) 0.682 7.591 ( -0.036 -1.435 -0.841) 1.664 7.593 ( 0.026 -1.393 0.780) 1.597 7.948 ( -0.361 -0.160 -0.073) 0.402 7.951 ( -0.256 -0.140 0.085) 0.304 8.016 ( -0.530 -1.615 -0.177) 1.709 8.017 ( -0.507 -1.682 0.131) 1.761 ======================= Grid point 110 (51/56) ======================= q-point: ( 0.33 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 2.738 6.633 -5.527) 9.058 1.179 ( 0.762 8.434 6.698) 10.797 1.372 ( 4.306 13.360 1.931) 14.169 1.375 ( 1.079 8.282 -0.119) 8.353 1.501 ( 4.341 6.482 -5.640) 9.626 1.598 ( -2.310 -0.544 0.129) 2.377 1.624 ( 2.229 -2.959 -5.783) 6.867 1.678 ( 2.385 2.160 2.278) 3.943 1.808 ( -1.384 0.409 3.375) 3.671 1.850 ( -4.256 -0.591 1.061) 4.426 1.920 ( -0.562 1.955 4.747) 5.165 1.994 ( 1.772 -1.193 -0.602) 2.219 2.069 ( -3.129 -3.145 -1.674) 4.741 2.120 ( 0.860 0.901 2.655) 2.933 2.202 ( -0.880 -1.020 0.337) 1.389 2.226 ( -1.534 5.416 -1.574) 5.845 2.291 ( 2.757 -0.320 0.701) 2.863 2.322 ( -3.455 1.619 -2.141) 4.375 2.354 ( 5.333 -2.631 0.058) 5.947 2.432 ( -4.636 -2.635 -4.479) 6.964 2.465 ( -1.733 -4.020 1.004) 4.491 2.546 ( -3.070 -1.988 -1.022) 3.798 2.636 ( 4.544 0.505 0.360) 4.586 2.643 ( 6.453 -1.840 -1.199) 6.817 2.713 ( 3.700 0.191 -0.524) 3.742 2.784 ( 0.777 -5.917 1.044) 6.059 2.880 ( 3.713 -3.992 -0.046) 5.452 2.893 ( 2.979 -6.675 2.354) 7.679 3.002 ( 0.497 -3.049 1.091) 3.277 3.075 ( 5.627 -2.133 0.317) 6.026 3.120 ( -1.015 -0.420 0.649) 1.276 3.202 ( 1.321 -0.559 1.411) 2.012 3.248 ( -0.982 -1.974 -1.514) 2.675 3.321 ( 0.300 -2.698 2.704) 3.832 3.387 ( -5.115 0.943 0.920) 5.282 3.422 ( -1.823 1.390 -1.219) 2.596 3.502 ( -4.233 1.485 -1.216) 4.648 3.519 ( -4.478 2.348 -1.747) 5.349 3.582 ( 0.699 0.257 1.568) 1.736 3.716 ( -4.359 0.784 -3.591) 5.701 3.820 ( 1.270 1.256 2.066) 2.731 3.907 ( -2.731 2.045 -0.050) 3.412 3.959 ( 1.605 -2.859 1.996) 3.839 3.992 ( 1.555 -3.481 -2.546) 4.584 4.321 ( -0.488 2.614 -1.489) 3.047 4.326 ( -2.449 2.377 0.605) 3.466 4.429 ( -0.431 -0.369 1.034) 1.180 4.462 ( 1.628 0.981 1.053) 2.173 4.576 ( 1.108 2.256 0.919) 2.676 4.605 ( 0.291 4.117 -2.106) 4.634 4.674 ( 1.324 0.003 -0.065) 1.326 4.708 ( -0.481 -3.270 -1.490) 3.625 4.748 ( -2.687 1.718 0.622) 3.249 4.776 ( -3.577 -7.517 1.986) 8.559 4.861 ( -0.430 -0.121 -0.362) 0.575 4.898 ( -2.032 -1.177 -0.269) 2.364 5.039 ( -1.078 1.497 0.098) 1.847 5.125 ( -4.313 -3.791 0.422) 5.757 5.233 ( 0.322 -0.011 0.674) 0.747 5.281 ( -2.154 -2.892 -0.355) 3.624 5.335 ( 0.739 1.271 -3.302) 3.614 5.353 ( -0.036 0.332 2.744) 2.764 5.473 ( 2.768 0.282 1.982) 3.416 5.512 ( 1.196 -0.348 1.145) 1.692 5.526 ( 1.610 0.631 -4.040) 4.395 5.580 ( -0.340 -0.152 -2.311) 2.341 5.621 ( -0.768 2.390 2.182) 3.327 5.681 ( -1.529 3.568 -0.686) 3.942 5.785 ( 2.538 -3.133 1.769) 4.403 5.835 ( -0.054 -2.467 -0.567) 2.531 5.873 ( 1.480 -0.013 -1.223) 1.920 5.904 ( 2.505 0.984 -0.283) 2.706 5.928 ( -1.077 -1.252 1.900) 2.517 6.039 ( -2.765 1.045 -1.926) 3.528 6.047 ( 0.273 -0.611 0.517) 0.846 6.128 ( -1.518 0.982 -0.177) 1.817 6.198 ( -0.477 -0.669 2.000) 2.162 6.232 ( -2.260 -2.173 -1.363) 3.419 6.283 ( 1.543 3.219 -0.412) 3.594 6.340 ( -0.526 2.885 0.795) 3.039 6.505 ( 1.869 1.745 0.332) 2.578 6.538 ( 1.087 1.226 -1.027) 1.934 6.593 ( 1.372 -0.521 0.689) 1.621 6.627 ( 0.486 -1.250 -0.115) 1.346 6.729 ( 0.497 -2.079 1.044) 2.379 6.741 ( 0.073 -1.745 -0.476) 1.810 7.073 ( 0.302 -0.065 -0.278) 0.416 7.094 ( -0.323 0.236 0.071) 0.406 7.491 ( 0.102 -0.114 0.562) 0.582 7.498 ( -0.111 -0.250 -0.548) 0.612 7.591 ( 0.023 -1.308 -0.877) 1.575 7.593 ( -0.056 -1.273 0.814) 1.512 7.941 ( -0.267 -0.216 -0.079) 0.352 7.944 ( -0.365 -0.199 0.094) 0.426 8.005 ( -0.481 -1.500 -0.109) 1.579 8.006 ( -0.521 -1.550 0.064) 1.637 ======================= Grid point 111 (52/56) ======================= q-point: ( 0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 2.474 3.186 -3.320) 5.224 1.171 ( -2.474 3.186 3.320) 5.224 1.389 ( -0.528 10.255 -1.124) 10.330 1.389 ( 0.528 10.255 1.124) 10.330 1.556 ( 1.532 1.920 -1.544) 2.902 1.556 ( -1.532 1.920 1.544) 2.902 1.719 ( 2.518 0.901 -10.801) 11.127 1.719 ( -2.518 0.901 10.801) 11.127 1.763 ( -3.109 0.523 -0.205) 3.159 1.763 ( 3.109 0.523 0.205) 3.159 1.949 ( -3.537 4.202 -4.991) 7.422 1.949 ( 3.537 4.202 4.991) 7.422 2.097 ( -1.173 -2.914 0.012) 3.141 2.097 ( 1.173 -2.914 -0.012) 3.141 2.180 ( -2.590 4.851 -2.762) 6.154 2.180 ( 2.590 4.851 2.762) 6.154 2.316 ( -1.114 1.306 -2.058) 2.680 2.316 ( 1.114 1.306 2.058) 2.680 2.417 ( 0.318 -7.329 -3.009) 7.929 2.417 ( -0.318 -7.329 3.009) 7.929 2.463 ( -3.117 -3.840 -4.000) 6.361 2.463 ( 3.117 -3.840 4.000) 6.361 2.714 ( -3.676 -1.355 -1.544) 4.212 2.714 ( 3.676 -1.355 1.544) 4.212 2.762 ( -2.643 -3.856 0.191) 4.679 2.762 ( 2.643 -3.856 -0.191) 4.679 2.923 ( 0.031 -5.277 -1.559) 5.503 2.923 ( -0.031 -5.277 1.559) 5.503 3.067 ( -3.168 -1.699 -0.505) 3.630 3.067 ( 3.168 -1.699 0.505) 3.630 3.191 ( 1.706 1.399 -2.132) 3.067 3.191 ( -1.706 1.399 2.132) 3.067 3.253 ( -6.265 1.364 -0.993) 6.488 3.253 ( 6.265 1.364 0.993) 6.488 3.387 ( -5.261 0.170 -2.753) 5.940 3.387 ( 5.261 0.170 2.753) 5.940 3.449 ( 0.936 0.068 -3.331) 3.461 3.449 ( -0.936 0.068 3.331) 3.461 3.629 ( -3.653 0.742 -3.025) 4.800 3.629 ( 3.653 0.742 3.025) 4.800 3.844 ( -1.947 1.880 -0.790) 2.819 3.844 ( 1.947 1.880 0.790) 2.819 4.002 ( -0.869 -3.452 -2.285) 4.230 4.002 ( 0.869 -3.452 2.285) 4.230 4.300 ( -0.131 3.261 -1.355) 3.534 4.300 ( 0.131 3.261 1.355) 3.534 4.465 ( -1.408 -1.792 -0.693) 2.382 4.465 ( 1.408 -1.792 0.693) 2.382 4.590 ( -0.859 5.791 -5.364) 7.940 4.590 ( 0.859 5.791 5.364) 7.940 4.695 ( 1.190 -0.909 -1.854) 2.383 4.695 ( -1.190 -0.909 1.854) 2.383 4.731 ( 0.796 -4.083 -0.715) 4.221 4.731 ( -0.796 -4.083 0.715) 4.221 4.864 ( -0.842 -1.459 -0.353) 1.721 4.864 ( 0.842 -1.459 0.353) 1.721 5.053 ( -1.794 -1.415 -0.912) 2.460 5.053 ( 1.794 -1.415 0.912) 2.460 5.246 ( -0.567 -1.472 -1.317) 2.055 5.246 ( 0.567 -1.472 1.317) 2.055 5.347 ( 0.515 0.882 -3.236) 3.393 5.347 ( -0.515 0.882 3.236) 3.393 5.515 ( -0.799 -0.336 -1.501) 1.734 5.515 ( 0.799 -0.335 1.501) 1.734 5.558 ( 0.971 1.709 -2.662) 3.309 5.558 ( -0.971 1.709 2.662) 3.309 5.638 ( -2.232 2.657 -1.023) 3.618 5.638 ( 2.232 2.657 1.023) 3.618 5.823 ( -0.661 -2.556 -2.335) 3.524 5.823 ( 0.661 -2.556 2.335) 3.524 5.901 ( 1.183 -1.863 -1.259) 2.541 5.901 ( -1.183 -1.863 1.259) 2.541 5.970 ( -3.500 1.180 -1.468) 3.974 5.970 ( 3.499 1.180 1.468) 3.974 6.083 ( -1.947 0.374 -0.048) 1.984 6.083 ( 1.947 0.374 0.048) 1.984 6.200 ( -0.797 -1.918 -2.150) 2.989 6.200 ( 0.797 -1.918 2.150) 2.989 6.319 ( 1.557 2.717 -1.276) 3.381 6.319 ( -1.557 2.717 1.276) 3.381 6.534 ( -0.634 2.448 -2.123) 3.301 6.534 ( 0.634 2.448 2.123) 3.301 6.622 ( 0.014 -1.485 -1.549) 2.146 6.622 ( -0.014 -1.485 1.549) 2.146 6.738 ( -0.208 -1.975 -1.391) 2.424 6.738 ( 0.208 -1.975 1.391) 2.424 7.084 ( -0.006 0.040 -0.563) 0.564 7.084 ( 0.006 0.040 0.563) 0.564 7.494 ( -0.176 -0.182 -0.622) 0.672 7.494 ( 0.176 -0.182 0.622) 0.672 7.592 ( 0.073 -1.230 -0.866) 1.506 7.592 ( -0.073 -1.230 0.866) 1.506 7.939 ( 0.045 -0.234 -0.151) 0.282 7.939 ( -0.045 -0.234 0.151) 0.282 8.000 ( 0.005 -1.467 -0.214) 1.483 8.000 ( -0.005 -1.467 0.214) 1.483 ======================= Grid point 115 (53/56) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -1.223 5.798 -4.815) 7.635 1.401 ( 1.223 5.798 4.815) 7.635 1.477 ( -3.631 6.539 -1.951) 7.729 1.477 ( 3.631 6.539 1.951) 7.729 1.516 ( -3.535 2.267 -2.210) 4.746 1.516 ( 3.535 2.267 2.210) 4.746 1.660 ( 0.741 0.235 -2.559) 2.674 1.660 ( -0.741 0.235 2.559) 2.674 1.759 ( -1.365 3.305 -2.782) 4.531 1.759 ( 1.365 3.305 2.782) 4.531 1.933 ( 1.968 -8.602 -2.341) 9.130 1.933 ( -1.968 -8.602 2.341) 9.130 2.082 ( -7.307 0.594 -2.273) 7.675 2.082 ( 7.307 0.594 2.273) 7.675 2.172 ( -5.662 -5.136 -0.410) 7.655 2.172 ( 5.662 -5.136 0.410) 7.655 2.317 ( 0.373 6.700 -3.960) 7.792 2.317 ( -0.373 6.700 3.960) 7.792 2.407 ( -0.820 -0.579 -3.052) 3.213 2.407 ( 0.820 -0.579 3.052) 3.213 2.478 ( 0.572 1.345 -1.988) 2.468 2.478 ( -0.572 1.345 1.988) 2.468 2.606 ( 0.381 -6.670 -0.866) 6.736 2.606 ( -0.381 -6.670 0.866) 6.736 2.662 ( -2.428 2.160 -2.154) 3.898 2.662 ( 2.428 2.160 2.154) 3.898 2.825 ( -2.463 0.285 -0.115) 2.483 2.825 ( 2.463 0.285 0.115) 2.483 2.948 ( -3.610 2.597 -0.393) 4.464 2.948 ( 3.610 2.597 0.393) 4.464 3.066 ( -2.123 -7.284 -1.664) 7.767 3.066 ( 2.123 -7.284 1.664) 7.767 3.193 ( -1.558 -0.947 -0.861) 2.016 3.193 ( 1.558 -0.947 0.861) 2.016 3.514 ( -1.706 0.571 -0.456) 1.856 3.514 ( 1.706 0.571 0.456) 1.856 3.553 ( -0.986 -0.886 -0.997) 1.659 3.553 ( 0.986 -0.886 0.997) 1.659 3.779 ( -1.234 4.575 -1.591) 4.999 3.779 ( 1.234 4.575 1.591) 4.999 3.867 ( -1.867 -0.971 -0.036) 2.105 3.867 ( 1.867 -0.971 0.036) 2.105 3.934 ( -0.945 -1.094 -0.386) 1.496 3.934 ( 0.945 -1.094 0.386) 1.496 4.342 ( -0.201 -1.376 -0.799) 1.603 4.342 ( 0.201 -1.376 0.799) 1.603 4.452 ( -0.285 0.361 -0.022) 0.461 4.452 ( 0.285 0.361 0.022) 0.461 4.638 ( -0.115 3.819 -0.410) 3.843 4.638 ( 0.115 3.819 0.410) 3.843 4.727 ( -0.335 2.208 -1.831) 2.888 4.727 ( 0.335 2.208 1.831) 2.888 4.810 ( 0.628 -3.899 -2.263) 4.551 4.810 ( -0.628 -3.899 2.263) 4.551 4.884 ( -1.674 -1.117 -1.300) 2.396 4.884 ( 1.674 -1.117 1.300) 2.396 5.142 ( -0.694 -0.958 -2.332) 2.615 5.142 ( 0.694 -0.958 2.332) 2.615 5.242 ( 0.193 -2.685 -1.839) 3.260 5.242 ( -0.193 -2.685 1.839) 3.260 5.347 ( -1.019 2.519 -1.060) 2.917 5.347 ( 1.019 2.519 1.060) 2.917 5.432 ( 0.430 0.200 -1.159) 1.252 5.432 ( -0.430 0.200 1.159) 1.252 5.519 ( 0.205 -0.010 -1.648) 1.660 5.519 ( -0.205 -0.010 1.648) 1.660 5.663 ( -0.660 -2.328 -0.537) 2.479 5.663 ( 0.660 -2.328 0.537) 2.479 5.783 ( 1.029 1.701 -2.108) 2.897 5.783 ( -1.029 1.701 2.108) 2.897 5.844 ( 0.743 -1.745 -2.177) 2.887 5.844 ( -0.743 -1.745 2.177) 2.887 6.040 ( 0.122 3.800 -0.905) 3.908 6.040 ( -0.122 3.800 0.905) 3.908 6.188 ( -0.733 -1.157 -0.649) 1.516 6.188 ( 0.733 -1.157 0.649) 1.516 6.243 ( -0.319 1.972 -0.695) 2.116 6.243 ( 0.319 1.972 0.695) 2.116 6.358 ( 1.065 1.446 -1.517) 2.351 6.358 ( -1.065 1.446 1.517) 2.351 6.421 ( -2.728 -2.094 -0.217) 3.446 6.421 ( 2.728 -2.094 0.217) 3.446 6.619 ( -0.029 2.305 -0.939) 2.489 6.619 ( 0.029 2.305 0.939) 2.489 6.677 ( 0.143 -2.648 -0.827) 2.778 6.677 ( -0.143 -2.648 0.827) 2.778 7.083 ( -0.316 -0.201 -0.152) 0.404 7.083 ( 0.316 -0.201 0.152) 0.404 7.502 ( 0.006 0.619 -0.602) 0.863 7.502 ( -0.006 0.619 0.602) 0.863 7.559 ( -0.061 -1.325 -0.298) 1.359 7.559 ( 0.061 -1.325 0.298) 1.359 7.956 ( -0.005 0.453 -0.354) 0.575 7.956 ( 0.005 0.453 0.354) 0.575 7.990 ( -0.004 -1.242 -0.174) 1.254 7.990 ( 0.004 -1.242 0.174) 1.254 ======================= Grid point 117 (54/56) ======================= q-point: ( 0.17 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -5.477 8.308 -3.198) 10.453 1.394 ( -3.477 6.053 3.226) 7.690 1.442 ( 1.193 3.196 -2.699) 4.350 1.489 ( 4.704 4.736 3.094) 7.357 1.559 ( 0.471 -0.179 -1.677) 1.751 1.572 ( 3.399 2.855 -1.348) 4.639 1.646 ( 1.204 2.440 4.052) 4.881 1.708 ( 2.893 -1.438 4.135) 5.247 1.753 ( -1.893 5.995 -2.319) 6.701 1.834 ( 2.382 -3.950 -1.116) 4.746 1.881 ( -1.546 -1.011 -0.026) 1.847 1.951 ( -0.509 -5.951 -1.516) 6.162 1.971 ( -0.020 -1.216 0.185) 1.231 2.094 ( 0.773 -8.033 -3.181) 8.674 2.198 ( 3.018 2.195 1.272) 3.943 2.222 ( -0.308 0.536 -0.892) 1.085 2.325 ( -1.418 3.199 -1.035) 3.649 2.348 ( 1.142 4.075 4.223) 5.979 2.423 ( 0.696 2.258 -1.455) 2.775 2.448 ( 0.623 -1.362 -1.091) 1.853 2.492 ( 4.509 -1.439 -0.038) 4.734 2.512 ( 1.437 -0.243 -3.308) 3.615 2.575 ( -2.118 -1.744 1.869) 3.319 2.584 ( -2.525 0.451 -1.042) 2.768 2.628 ( 1.371 -2.124 1.815) 3.112 2.679 ( 1.137 -4.385 2.262) 5.063 2.790 ( -4.476 3.757 0.379) 5.856 2.844 ( -0.177 2.627 0.414) 2.665 2.889 ( 3.300 -2.060 1.095) 4.041 2.977 ( -3.133 -7.164 -1.504) 7.963 3.081 ( 5.688 -0.250 -1.144) 5.807 3.130 ( 1.859 -4.829 -0.739) 5.227 3.167 ( 0.544 1.940 0.935) 2.222 3.223 ( 1.721 -3.307 1.301) 3.949 3.485 ( -1.948 1.143 0.870) 2.420 3.500 ( -3.222 -0.448 -0.340) 3.270 3.564 ( 0.159 0.619 -0.469) 0.793 3.574 ( 1.812 -0.165 -0.234) 1.835 3.731 ( -3.546 6.720 -1.055) 7.671 3.787 ( -1.087 2.028 0.425) 2.340 3.823 ( -1.921 0.142 0.051) 1.927 3.879 ( -0.201 -4.338 -0.206) 4.347 3.925 ( 0.449 0.240 0.148) 0.531 3.947 ( 0.087 -1.656 0.326) 1.690 4.331 ( 0.424 0.108 0.568) 0.717 4.359 ( 0.299 -2.337 0.565) 2.423 4.459 ( -0.401 1.522 -0.962) 1.844 4.476 ( 2.082 1.197 -1.686) 2.935 4.612 ( -1.854 2.854 0.131) 3.406 4.634 ( -0.717 1.021 1.250) 1.766 4.695 ( -1.370 2.872 -1.414) 3.482 4.708 ( -2.116 -0.312 -0.336) 2.165 4.751 ( -4.099 -1.648 0.177) 4.422 4.819 ( -1.134 -4.350 0.059) 4.496 4.849 ( -1.039 1.042 -0.681) 1.622 4.897 ( -0.591 -2.221 1.158) 2.573 5.121 ( -1.095 1.351 -0.279) 1.762 5.151 ( -0.794 -1.181 1.624) 2.160 5.214 ( -1.466 -1.641 1.094) 2.457 5.236 ( -1.207 -3.087 -0.798) 3.409 5.339 ( 0.645 1.780 -1.051) 2.165 5.365 ( 0.677 0.448 0.490) 0.948 5.444 ( 1.247 1.073 1.498) 2.225 5.461 ( 1.895 -0.308 0.841) 2.096 5.519 ( 1.324 2.030 -2.030) 3.161 5.547 ( 1.980 -0.443 -2.496) 3.217 5.657 ( 0.013 -1.337 0.344) 1.380 5.679 ( 0.724 -3.850 0.237) 3.925 5.746 ( -1.794 3.103 1.739) 3.984 5.800 ( -0.289 -1.506 0.488) 1.609 5.845 ( 1.050 -0.489 0.804) 1.410 5.862 ( 0.983 -1.502 -1.789) 2.534 6.018 ( -1.304 4.970 0.031) 5.138 6.054 ( 0.264 2.168 -0.262) 2.200 6.153 ( -2.874 0.286 -0.625) 2.955 6.173 ( -2.741 0.093 0.673) 2.824 6.196 ( -1.134 0.675 0.240) 1.341 6.239 ( -2.104 -1.540 -1.102) 2.831 6.336 ( 0.166 2.660 1.044) 2.862 6.385 ( -0.611 -1.006 0.074) 1.179 6.435 ( 4.281 0.970 -1.086) 4.522 6.478 ( 2.908 -2.034 1.270) 3.769 6.624 ( 0.452 2.440 -1.153) 2.736 6.626 ( 0.608 2.347 0.797) 2.552 6.673 ( 0.081 -2.510 0.467) 2.554 6.688 ( 0.634 -2.814 -0.315) 2.902 7.077 ( -0.181 0.431 -0.064) 0.472 7.090 ( 0.243 -0.680 0.045) 0.723 7.498 ( -0.214 0.646 0.116) 0.691 7.502 ( -0.112 0.369 -0.093) 0.397 7.560 ( 0.107 -1.184 -0.398) 1.253 7.562 ( 0.150 -1.305 0.341) 1.357 7.951 ( -0.439 0.448 -0.002) 0.627 7.953 ( -0.364 0.314 0.033) 0.482 7.985 ( -0.411 -1.162 -0.040) 1.233 7.986 ( -0.380 -1.171 -0.012) 1.231 ======================= Grid point 118 (55/56) ======================= q-point: ( 0.33 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -1.675 7.632 -4.235) 8.887 1.330 ( -2.856 4.362 2.555) 5.807 1.455 ( -0.664 0.041 2.022) 2.129 1.536 ( -2.987 -5.363 -1.402) 6.297 1.593 ( 3.748 6.202 3.033) 7.856 1.633 ( 2.517 5.735 -3.094) 6.986 1.655 ( -0.655 5.893 2.206) 6.326 1.713 ( 0.473 -0.713 0.399) 0.944 1.772 ( 2.049 -1.695 -1.571) 3.088 1.795 ( 2.262 -4.791 -0.757) 5.352 1.947 ( 3.424 1.769 -0.356) 3.870 1.991 ( 2.111 -2.835 1.334) 3.778 2.026 ( 4.040 3.983 3.117) 6.473 2.147 ( 4.059 -1.789 -1.927) 4.836 2.198 ( -1.870 1.684 1.364) 2.862 2.250 ( 1.740 -2.595 -1.112) 3.316 2.279 ( -3.394 0.765 -0.875) 3.587 2.299 ( -4.418 -0.785 0.890) 4.575 2.373 ( -4.168 0.629 -1.419) 4.448 2.406 ( -3.286 -1.863 -3.340) 5.042 2.470 ( -2.875 3.280 -1.055) 4.487 2.501 ( -3.602 -0.920 2.578) 4.524 2.578 ( 2.196 -1.589 0.099) 2.713 2.626 ( 3.318 -4.508 -0.638) 5.634 2.680 ( -0.037 1.716 -2.574) 3.094 2.745 ( 3.285 -1.784 -0.431) 3.763 2.786 ( 2.625 -2.275 1.990) 4.003 2.812 ( 2.098 -2.812 1.252) 3.725 2.965 ( 4.333 0.153 0.886) 4.425 3.005 ( 4.009 -3.290 1.062) 5.294 3.132 ( 1.625 1.406 1.333) 2.529 3.169 ( 2.079 -2.037 0.214) 2.919 3.244 ( 5.817 1.609 0.628) 6.068 3.288 ( 4.792 -1.955 2.464) 5.732 3.408 ( -5.527 0.803 -0.905) 5.658 3.422 ( -4.162 -0.759 -1.090) 4.369 3.535 ( -4.066 1.472 -2.040) 4.781 3.546 ( -4.899 0.407 -0.915) 5.000 3.678 ( -1.169 7.116 1.146) 7.302 3.732 ( -3.335 0.879 -1.781) 3.881 3.808 ( 0.395 -1.836 0.284) 1.899 3.868 ( -1.605 -5.867 0.064) 6.083 3.946 ( 1.288 0.484 0.339) 1.417 3.950 ( 0.677 0.526 0.293) 0.906 4.353 ( 0.852 0.468 -0.434) 1.064 4.362 ( 0.845 0.137 0.187) 0.876 4.425 ( -2.781 1.697 0.563) 3.306 4.473 ( -2.285 -1.180 -1.036) 2.772 4.596 ( -0.268 -1.186 -0.908) 1.518 4.632 ( -0.950 -3.239 -0.076) 3.376 4.647 ( -0.129 2.625 2.487) 3.618 4.686 ( -0.736 0.307 -1.459) 1.663 4.714 ( 0.422 2.055 -0.431) 2.141 4.769 ( -3.013 -1.749 0.678) 3.549 4.840 ( -0.331 -0.366 -0.918) 1.043 4.871 ( -1.671 -1.172 0.384) 2.077 5.098 ( -1.125 2.868 0.146) 3.084 5.115 ( -2.126 1.393 1.181) 2.802 5.195 ( -0.670 -2.223 1.862) 2.976 5.208 ( -1.324 -3.258 -1.514) 3.829 5.357 ( 0.895 1.264 -1.405) 2.091 5.373 ( 0.097 0.423 0.683) 0.809 5.472 ( 1.359 -0.126 0.554) 1.472 5.487 ( 0.719 -1.267 1.070) 1.807 5.570 ( 3.174 3.317 -2.412) 5.186 5.593 ( 2.409 1.060 -1.477) 3.018 5.657 ( -0.198 -0.247 1.376) 1.412 5.693 ( 0.236 -3.005 -1.309) 3.287 5.720 ( -0.168 0.819 1.482) 1.702 5.784 ( -1.248 -3.042 1.410) 3.578 5.869 ( 1.299 0.281 -0.481) 1.413 5.892 ( 1.947 -1.310 -0.530) 2.406 5.985 ( -1.881 4.484 0.261) 4.869 6.044 ( -1.764 -0.627 0.815) 2.042 6.086 ( -2.261 3.075 -1.204) 4.002 6.133 ( -1.929 -0.850 -0.627) 2.199 6.177 ( -0.928 -1.004 1.364) 1.931 6.186 ( -2.213 -1.940 -0.927) 3.085 6.351 ( 1.054 2.849 -0.284) 3.051 6.381 ( -0.229 0.389 0.469) 0.651 6.508 ( 2.926 -0.046 -0.923) 3.069 6.528 ( 1.930 -1.409 1.582) 2.866 6.632 ( 0.285 2.527 -1.231) 2.825 6.638 ( 0.356 2.217 0.825) 2.393 6.681 ( 0.674 -2.316 0.352) 2.438 6.697 ( 0.224 -2.532 -0.250) 2.554 7.077 ( 0.216 0.521 -0.063) 0.568 7.091 ( -0.209 -0.588 0.040) 0.625 7.495 ( -0.084 0.437 0.178) 0.479 7.498 ( -0.182 0.167 -0.170) 0.300 7.563 ( 0.153 -1.033 -0.517) 1.165 7.564 ( 0.088 -1.151 0.474) 1.248 7.942 ( -0.362 0.327 -0.021) 0.488 7.945 ( -0.440 0.178 0.052) 0.478 7.977 ( -0.368 -1.019 -0.044) 1.084 7.978 ( -0.403 -1.039 -0.010) 1.114 ======================= Grid point 119 (56/56) ======================= q-point: ( 0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 2.512 6.028 -4.375) 7.860 1.274 ( -2.512 6.028 4.375) 7.860 1.460 ( -1.922 -3.587 -1.521) 4.344 1.460 ( 1.922 -3.587 1.521) 4.344 1.658 ( -1.684 -1.055 -1.579) 2.538 1.658 ( 1.684 -1.055 1.579) 2.538 1.668 ( -1.253 5.695 -4.332) 7.264 1.668 ( 1.253 5.695 4.332) 7.264 1.841 ( 0.129 2.487 -3.533) 4.322 1.841 ( -0.129 2.487 3.533) 4.322 1.988 ( -1.899 1.000 -0.881) 2.321 1.988 ( 1.899 1.000 0.881) 2.321 2.129 ( -2.979 3.655 -2.913) 5.543 2.129 ( 2.979 3.655 2.913) 5.543 2.189 ( -1.048 -2.232 -1.936) 3.135 2.189 ( 1.048 -2.232 1.936) 3.135 2.284 ( -0.963 -3.274 -1.408) 3.692 2.284 ( 0.963 -3.274 1.408) 3.692 2.338 ( -2.101 -3.488 -1.347) 4.289 2.338 ( 2.101 -3.488 1.347) 4.289 2.445 ( -0.142 3.302 -4.104) 5.270 2.445 ( 0.142 3.302 4.104) 5.270 2.643 ( -2.541 -1.430 -1.280) 3.184 2.643 ( 2.541 -1.430 1.280) 3.184 2.692 ( -1.291 -4.337 -0.356) 4.539 2.692 ( 1.291 -4.337 0.356) 4.539 2.857 ( 0.380 -1.564 -0.596) 1.716 2.857 ( -0.380 -1.564 0.596) 1.716 3.043 ( -1.145 -0.346 -0.843) 1.464 3.043 ( 1.145 -0.346 0.843) 1.464 3.185 ( -1.285 -0.498 -0.701) 1.546 3.185 ( 1.285 -0.498 0.701) 1.546 3.310 ( -2.171 2.567 -0.868) 3.472 3.310 ( 2.171 2.567 0.868) 3.472 3.406 ( -7.022 0.881 -2.658) 7.560 3.406 ( 7.022 0.881 2.658) 7.560 3.432 ( -3.495 -1.465 -3.032) 4.854 3.432 ( 3.495 -1.465 3.032) 4.854 3.682 ( -1.305 3.974 -1.828) 4.565 3.682 ( 1.305 3.974 1.828) 4.565 3.830 ( -1.676 -3.483 0.141) 3.868 3.830 ( 1.676 -3.483 -0.141) 3.868 3.961 ( -0.060 -0.023 -0.196) 0.206 3.961 ( 0.059 -0.023 0.196) 0.206 4.364 ( 0.122 2.653 -1.207) 2.918 4.364 ( -0.123 2.653 1.207) 2.918 4.419 ( -1.065 -2.532 -1.829) 3.300 4.419 ( 1.065 -2.532 1.829) 3.300 4.600 ( -0.578 -2.496 -0.692) 2.653 4.600 ( 0.577 -2.496 0.692) 2.653 4.681 ( -0.655 2.100 -2.288) 3.173 4.681 ( 0.655 2.100 2.288) 3.173 4.724 ( 0.146 -0.754 -1.412) 1.607 4.724 ( -0.146 -0.754 1.412) 1.607 4.843 ( 0.005 -0.198 -0.636) 0.666 4.843 ( -0.005 -0.198 0.636) 0.666 5.088 ( 0.077 2.841 -3.511) 4.517 5.088 ( -0.077 2.841 3.511) 4.517 5.191 ( -0.304 -2.640 -1.940) 3.290 5.191 ( 0.304 -2.640 1.940) 3.290 5.370 ( 0.358 0.903 -1.254) 1.586 5.370 ( -0.358 0.903 1.254) 1.586 5.490 ( 0.288 -1.252 -0.442) 1.359 5.490 ( -0.288 -1.252 0.442) 1.359 5.616 ( 0.975 2.468 -1.832) 3.224 5.616 ( -0.975 2.468 1.832) 3.224 5.666 ( -1.820 1.203 -1.794) 2.825 5.666 ( 1.820 1.203 1.794) 2.825 5.751 ( -1.404 -3.972 0.222) 4.218 5.751 ( 1.404 -3.972 -0.222) 4.218 5.900 ( -1.051 1.132 -0.815) 1.747 5.900 ( 1.051 1.132 0.815) 1.747 5.987 ( -2.094 -0.157 -1.448) 2.551 5.987 ( 2.094 -0.157 1.448) 2.551 6.090 ( -1.836 0.767 -0.287) 2.011 6.090 ( 1.836 0.767 0.287) 2.011 6.167 ( -0.110 -1.245 -1.659) 2.077 6.167 ( 0.110 -1.245 1.659) 2.077 6.371 ( 0.745 1.698 -0.748) 1.999 6.371 ( -0.745 1.698 0.748) 1.999 6.543 ( 0.214 -0.718 -1.872) 2.016 6.543 ( -0.214 -0.718 1.872) 2.016 6.637 ( 0.212 2.079 -1.238) 2.429 6.637 ( -0.212 2.079 1.238) 2.429 6.694 ( -0.181 -2.039 -1.057) 2.304 6.694 ( 0.181 -2.039 1.057) 2.304 7.084 ( -0.172 -0.022 -0.183) 0.252 7.084 ( 0.172 -0.022 0.183) 0.252 7.495 ( -0.037 0.207 -0.555) 0.594 7.495 ( 0.037 0.207 0.555) 0.594 7.565 ( 0.051 -1.019 -0.553) 1.161 7.565 ( -0.051 -1.019 0.553) 1.161 7.939 ( 0.007 0.198 -0.211) 0.289 7.939 ( -0.007 0.198 0.211) 0.289 7.973 ( 0.002 -0.969 -0.155) 0.981 7.973 ( -0.002 -0.969 0.155) 0.981 =================== 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 3/16128 10.0 53.997 57.464 54.753 0.000 -1.793 0.000 3/16128 20.0 8.719 12.588 9.465 0.000 -0.450 0.000 3/16128 30.0 3.848 5.907 4.252 0.000 -0.189 0.000 3/16128 40.0 2.385 3.699 2.638 0.000 -0.102 0.000 3/16128 50.0 1.717 2.661 1.891 0.000 -0.064 0.000 3/16128 60.0 1.342 2.073 1.469 0.000 -0.045 0.000 3/16128 70.0 1.103 1.698 1.201 0.000 -0.034 0.000 3/16128 80.0 0.937 1.439 1.016 0.000 -0.027 0.000 3/16128 90.0 0.816 1.251 0.882 0.000 -0.022 0.000 3/16128 100.0 0.724 1.108 0.780 0.000 -0.019 0.000 3/16128 110.0 0.651 0.995 0.699 0.000 -0.016 0.000 3/16128 120.0 0.592 0.903 0.634 0.000 -0.014 0.000 3/16128 130.0 0.543 0.828 0.581 0.000 -0.013 0.000 3/16128 140.0 0.501 0.765 0.536 0.000 -0.012 0.000 3/16128 150.0 0.466 0.710 0.497 0.000 -0.011 0.000 3/16128 160.0 0.436 0.664 0.464 0.000 -0.010 0.000 3/16128 170.0 0.409 0.623 0.436 0.000 -0.009 0.000 3/16128 180.0 0.385 0.587 0.410 0.000 -0.009 0.000 3/16128 190.0 0.365 0.555 0.388 0.000 -0.008 0.000 3/16128 200.0 0.346 0.526 0.367 0.000 -0.008 0.000 3/16128 210.0 0.329 0.501 0.349 0.000 -0.007 0.000 3/16128 220.0 0.314 0.477 0.333 0.000 -0.007 0.000 3/16128 230.0 0.300 0.456 0.318 0.000 -0.006 0.000 3/16128 240.0 0.287 0.437 0.305 0.000 -0.006 0.000 3/16128 250.0 0.275 0.419 0.292 0.000 -0.006 0.000 3/16128 260.0 0.265 0.403 0.281 0.000 -0.006 0.000 3/16128 270.0 0.255 0.387 0.270 0.000 -0.005 0.000 3/16128 280.0 0.246 0.373 0.260 0.000 -0.005 0.000 3/16128 290.0 0.237 0.360 0.251 0.000 -0.005 0.000 3/16128 300.0 0.229 0.348 0.243 0.000 -0.005 0.000 3/16128 310.0 0.222 0.337 0.235 0.000 -0.005 0.000 3/16128 320.0 0.215 0.326 0.227 0.000 -0.004 0.000 3/16128 330.0 0.208 0.316 0.220 0.000 -0.004 0.000 3/16128 340.0 0.202 0.307 0.214 0.000 -0.004 0.000 3/16128 350.0 0.196 0.298 0.208 0.000 -0.004 0.000 3/16128 360.0 0.191 0.290 0.202 0.000 -0.004 0.000 3/16128 370.0 0.185 0.282 0.196 0.000 -0.004 0.000 3/16128 380.0 0.181 0.275 0.191 0.000 -0.004 0.000 3/16128 390.0 0.176 0.268 0.186 0.000 -0.004 0.000 3/16128 400.0 0.172 0.261 0.181 0.000 -0.004 0.000 3/16128 410.0 0.167 0.254 0.177 0.000 -0.003 0.000 3/16128 420.0 0.163 0.248 0.173 0.000 -0.003 0.000 3/16128 430.0 0.160 0.243 0.169 0.000 -0.003 0.000 3/16128 440.0 0.156 0.237 0.165 0.000 -0.003 0.000 3/16128 450.0 0.152 0.232 0.161 0.000 -0.003 0.000 3/16128 460.0 0.149 0.227 0.158 0.000 -0.003 0.000 3/16128 470.0 0.146 0.222 0.154 0.000 -0.003 0.000 3/16128 480.0 0.143 0.217 0.151 0.000 -0.003 0.000 3/16128 490.0 0.140 0.213 0.148 0.000 -0.003 0.000 3/16128 500.0 0.137 0.209 0.145 0.000 -0.003 0.000 3/16128 510.0 0.134 0.204 0.142 0.000 -0.003 0.000 3/16128 520.0 0.132 0.201 0.139 0.000 -0.003 0.000 3/16128 530.0 0.129 0.197 0.137 0.000 -0.003 0.000 3/16128 540.0 0.127 0.193 0.134 0.000 -0.003 0.000 3/16128 550.0 0.125 0.190 0.132 0.000 -0.003 0.000 3/16128 560.0 0.122 0.186 0.129 0.000 -0.002 0.000 3/16128 570.0 0.120 0.183 0.127 0.000 -0.002 0.000 3/16128 580.0 0.118 0.180 0.125 0.000 -0.002 0.000 3/16128 590.0 0.116 0.177 0.123 0.000 -0.002 0.000 3/16128 600.0 0.114 0.174 0.121 0.000 -0.002 0.000 3/16128 610.0 0.112 0.171 0.119 0.000 -0.002 0.000 3/16128 620.0 0.111 0.168 0.117 0.000 -0.002 0.000 3/16128 630.0 0.109 0.166 0.115 0.000 -0.002 0.000 3/16128 640.0 0.107 0.163 0.113 0.000 -0.002 0.000 3/16128 650.0 0.106 0.160 0.111 0.000 -0.002 0.000 3/16128 660.0 0.104 0.158 0.110 0.000 -0.002 0.000 3/16128 670.0 0.102 0.156 0.108 0.000 -0.002 0.000 3/16128 680.0 0.101 0.153 0.107 0.000 -0.002 0.000 3/16128 690.0 0.099 0.151 0.105 0.000 -0.002 0.000 3/16128 700.0 0.098 0.149 0.104 0.000 -0.002 0.000 3/16128 710.0 0.097 0.147 0.102 0.000 -0.002 0.000 3/16128 720.0 0.095 0.145 0.101 0.000 -0.002 0.000 3/16128 730.0 0.094 0.143 0.099 0.000 -0.002 0.000 3/16128 740.0 0.093 0.141 0.098 0.000 -0.002 0.000 3/16128 750.0 0.091 0.139 0.097 0.000 -0.002 0.000 3/16128 760.0 0.090 0.137 0.095 0.000 -0.002 0.000 3/16128 770.0 0.089 0.135 0.094 0.000 -0.002 0.000 3/16128 780.0 0.088 0.134 0.093 0.000 -0.002 0.000 3/16128 790.0 0.087 0.132 0.092 0.000 -0.002 0.000 3/16128 800.0 0.086 0.130 0.091 0.000 -0.002 0.000 3/16128 810.0 0.085 0.129 0.089 0.000 -0.002 0.000 3/16128 820.0 0.084 0.127 0.088 0.000 -0.002 0.000 3/16128 830.0 0.083 0.126 0.087 0.000 -0.002 0.000 3/16128 840.0 0.082 0.124 0.086 0.000 -0.002 0.000 3/16128 850.0 0.081 0.123 0.085 0.000 -0.002 0.000 3/16128 860.0 0.080 0.121 0.084 0.000 -0.002 0.000 3/16128 870.0 0.079 0.120 0.083 0.000 -0.002 0.000 3/16128 880.0 0.078 0.119 0.082 0.000 -0.002 0.000 3/16128 890.0 0.077 0.117 0.081 0.000 -0.002 0.000 3/16128 900.0 0.076 0.116 0.081 0.000 -0.002 0.000 3/16128 910.0 0.075 0.115 0.080 0.000 -0.002 0.000 3/16128 920.0 0.075 0.113 0.079 0.000 -0.002 0.000 3/16128 930.0 0.074 0.112 0.078 0.000 -0.001 0.000 3/16128 940.0 0.073 0.111 0.077 0.000 -0.001 0.000 3/16128 950.0 0.072 0.110 0.076 0.000 -0.001 0.000 3/16128 960.0 0.071 0.109 0.075 0.000 -0.001 0.000 3/16128 970.0 0.071 0.108 0.075 0.000 -0.001 0.000 3/16128 980.0 0.070 0.106 0.074 0.000 -0.001 0.000 3/16128 990.0 0.069 0.105 0.073 0.000 -0.001 0.000 3/16128 1000.0 0.069 0.104 0.072 0.000 -0.001 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m674.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:04:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|