----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:58:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.357938210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.674247160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337759030000001 Atomic positions (fractional): *1 Pr 0.85211967349349 0.44895739227035 0.61027016280393 140.908 2 Pr 0.14788032650652 0.55104260772965 0.38972983719607 140.908 *3 Pr 0.09217054614621 0.75000000000000 0.66168709825743 140.908 *4 Pr 0.22661513537968 0.75000000000000 0.02981882367123 140.908 5 Pr 0.27338486462033 0.25000000000000 0.52981882367123 140.908 6 Pr 0.40782945385379 0.25000000000000 0.16168709825743 140.908 7 Pr 0.14788032650652 0.94895739227035 0.38972983719607 140.908 8 Pr 0.77338486462032 0.25000000000000 0.97018117632877 140.908 9 Pr 0.72661513537968 0.75000000000000 0.47018117632877 140.908 10 Pr 0.59217054614621 0.75000000000000 0.83831290174257 140.908 11 Pr 0.35211967349349 0.44895739227035 0.88972983719607 140.908 12 Pr 0.64788032650651 0.94895739227035 0.11027016280393 140.908 13 Pr 0.35211967349349 0.05104260772965 0.88972983719607 140.908 14 Pr 0.90782945385379 0.25000000000000 0.33831290174257 140.908 15 Pr 0.85211967349349 0.05104260772965 0.61027016280393 140.908 16 Pr 0.64788032650651 0.55104260772965 0.11027016280393 140.908 *17 Te 0.92139149822870 0.75000000000000 0.22849810352143 127.600 18 Te 0.07860850177130 0.25000000000000 0.77150189647857 127.600 *19 Te 0.56633079741383 0.42229219534468 0.36611579970681 127.600 20 Te 0.06633079741383 0.07770780465532 0.13388420029319 127.600 21 Te 0.42139149822870 0.75000000000000 0.27150189647857 127.600 22 Te 0.57860850177130 0.25000000000000 0.72849810352143 127.600 23 Te 0.56633079741383 0.07770780465532 0.36611579970681 127.600 24 Te 0.43366920258617 0.57770780465532 0.63388420029319 127.600 25 Te 0.93366920258617 0.92229219534468 0.86611579970681 127.600 26 Te 0.93366920258617 0.57770780465532 0.86611579970681 127.600 27 Te 0.06633079741383 0.42229219534468 0.13388420029319 127.600 28 Te 0.43366920258617 0.92229219534468 0.63388420029319 127.600 *29 N 0.05260880849066 0.37818497971372 0.46594768817645 14.007 30 N 0.55260880849066 0.12181502028628 0.03405231182355 14.007 31 N 0.44739119150934 0.62181502028628 0.96594768817645 14.007 32 N 0.94739119150934 0.62181502028628 0.53405231182355 14.007 33 N 0.94739119150934 0.87818497971372 0.53405231182355 14.007 34 N 0.44739119150934 0.87818497971372 0.96594768817645 14.007 35 N 0.55260880849066 0.37818497971372 0.03405231182355 14.007 36 N 0.05260880849066 0.12181502028628 0.46594768817645 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.357938210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.674247160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337759030000001 Atomic positions (fractional): *1 Pr 0.85211967349349 0.44895739227035 0.61027016280393 140.908 > 1 2 Pr 0.14788032650652 0.55104260772965 0.38972983719607 140.908 > 2 *3 Pr 0.09217054614621 0.75000000000000 0.66168709825743 140.908 > 3 *4 Pr 0.22661513537968 0.75000000000000 0.02981882367123 140.908 > 4 5 Pr 0.27338486462033 0.25000000000000 0.52981882367123 140.908 > 5 6 Pr 0.40782945385379 0.25000000000000 0.16168709825743 140.908 > 6 7 Pr 0.14788032650652 0.94895739227035 0.38972983719607 140.908 > 7 8 Pr 0.77338486462032 0.25000000000000 0.97018117632877 140.908 > 8 9 Pr 0.72661513537968 0.75000000000000 0.47018117632877 140.908 > 9 10 Pr 0.59217054614621 0.75000000000000 0.83831290174257 140.908 > 10 11 Pr 0.35211967349349 0.44895739227035 0.88972983719607 140.908 > 11 12 Pr 0.64788032650651 0.94895739227035 0.11027016280393 140.908 > 12 13 Pr 0.35211967349349 0.05104260772965 0.88972983719607 140.908 > 13 14 Pr 0.90782945385379 0.25000000000000 0.33831290174257 140.908 > 14 15 Pr 0.85211967349349 0.05104260772965 0.61027016280393 140.908 > 15 16 Pr 0.64788032650651 0.55104260772965 0.11027016280393 140.908 > 16 *17 Te 0.92139149822870 0.75000000000000 0.22849810352143 127.600 > 17 18 Te 0.07860850177130 0.25000000000000 0.77150189647857 127.600 > 18 *19 Te 0.56633079741383 0.42229219534468 0.36611579970681 127.600 > 19 20 Te 0.06633079741383 0.07770780465532 0.13388420029319 127.600 > 20 21 Te 0.42139149822870 0.75000000000000 0.27150189647857 127.600 > 21 22 Te 0.57860850177130 0.25000000000000 0.72849810352143 127.600 > 22 23 Te 0.56633079741383 0.07770780465532 0.36611579970681 127.600 > 23 24 Te 0.43366920258617 0.57770780465532 0.63388420029319 127.600 > 24 25 Te 0.93366920258617 0.92229219534468 0.86611579970681 127.600 > 25 26 Te 0.93366920258617 0.57770780465532 0.86611579970681 127.600 > 26 27 Te 0.06633079741383 0.42229219534468 0.13388420029319 127.600 > 27 28 Te 0.43366920258617 0.92229219534468 0.63388420029319 127.600 > 28 *29 N 0.05260880849066 0.37818497971372 0.46594768817645 14.007 > 29 30 N 0.55260880849066 0.12181502028628 0.03405231182355 14.007 > 30 31 N 0.44739119150934 0.62181502028628 0.96594768817645 14.007 > 31 32 N 0.94739119150934 0.62181502028628 0.53405231182355 14.007 > 32 33 N 0.94739119150934 0.87818497971372 0.53405231182355 14.007 > 33 34 N 0.44739119150934 0.87818497971372 0.96594768817645 14.007 > 34 35 N 0.55260880849066 0.37818497971372 0.03405231182355 14.007 > 35 36 N 0.05260880849066 0.12181502028628 0.46594768817645 14.007 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.715876420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.674247160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 22.675518060000002 Atomic positions (fractional): *1 Pr 0.42605983674674 0.44895739227035 0.30513508140196 140.908 > 1 2 Pr 0.92605983674674 0.44895739227035 0.30513508140196 140.908 > 1 3 Pr 0.42605983674674 0.44895739227035 0.80513508140196 140.908 > 1 4 Pr 0.92605983674674 0.44895739227035 0.80513508140196 140.908 > 1 5 Pr 0.07394016325326 0.55104260772965 0.19486491859804 140.908 > 2 6 Pr 0.57394016325326 0.55104260772965 0.19486491859804 140.908 > 2 7 Pr 0.07394016325326 0.55104260772965 0.69486491859804 140.908 > 2 8 Pr 0.57394016325326 0.55104260772965 0.69486491859804 140.908 > 2 *9 Pr 0.04608527307311 0.75000000000000 0.33084354912872 140.908 > 3 10 Pr 0.54608527307311 0.75000000000000 0.33084354912872 140.908 > 3 11 Pr 0.04608527307311 0.75000000000000 0.83084354912872 140.908 > 3 12 Pr 0.54608527307311 0.75000000000000 0.83084354912872 140.908 > 3 *13 Pr 0.11330756768984 0.75000000000000 0.01490941183562 140.908 > 4 14 Pr 0.61330756768984 0.75000000000000 0.01490941183562 140.908 > 4 15 Pr 0.11330756768984 0.75000000000000 0.51490941183562 140.908 > 4 16 Pr 0.61330756768984 0.75000000000000 0.51490941183562 140.908 > 4 17 Pr 0.13669243231016 0.25000000000000 0.26490941183562 140.908 > 5 18 Pr 0.63669243231016 0.25000000000000 0.26490941183562 140.908 > 5 19 Pr 0.13669243231016 0.25000000000000 0.76490941183562 140.908 > 5 20 Pr 0.63669243231016 0.25000000000000 0.76490941183562 140.908 > 5 21 Pr 0.20391472692689 0.25000000000000 0.08084354912872 140.908 > 6 22 Pr 0.70391472692689 0.25000000000000 0.08084354912872 140.908 > 6 23 Pr 0.20391472692689 0.25000000000000 0.58084354912872 140.908 > 6 24 Pr 0.70391472692689 0.25000000000000 0.58084354912872 140.908 > 6 25 Pr 0.07394016325326 0.94895739227035 0.19486491859804 140.908 > 7 26 Pr 0.57394016325326 0.94895739227035 0.19486491859804 140.908 > 7 27 Pr 0.07394016325326 0.94895739227035 0.69486491859804 140.908 > 7 28 Pr 0.57394016325326 0.94895739227035 0.69486491859804 140.908 > 7 29 Pr 0.38669243231016 0.25000000000000 0.48509058816438 140.908 > 8 30 Pr 0.88669243231016 0.25000000000000 0.48509058816438 140.908 > 8 31 Pr 0.38669243231016 0.25000000000000 0.98509058816438 140.908 > 8 32 Pr 0.88669243231016 0.25000000000000 0.98509058816438 140.908 > 8 33 Pr 0.36330756768984 0.75000000000000 0.23509058816438 140.908 > 9 34 Pr 0.86330756768984 0.75000000000000 0.23509058816438 140.908 > 9 35 Pr 0.36330756768984 0.75000000000000 0.73509058816438 140.908 > 9 36 Pr 0.86330756768984 0.75000000000000 0.73509058816438 140.908 > 9 37 Pr 0.29608527307311 0.75000000000000 0.41915645087128 140.908 > 10 38 Pr 0.79608527307311 0.75000000000000 0.41915645087128 140.908 > 10 39 Pr 0.29608527307311 0.75000000000000 0.91915645087128 140.908 > 10 40 Pr 0.79608527307311 0.75000000000000 0.91915645087128 140.908 > 10 41 Pr 0.17605983674674 0.44895739227035 0.44486491859804 140.908 > 11 42 Pr 0.67605983674674 0.44895739227035 0.44486491859804 140.908 > 11 43 Pr 0.17605983674674 0.44895739227035 0.94486491859804 140.908 > 11 44 Pr 0.67605983674674 0.44895739227035 0.94486491859804 140.908 > 11 45 Pr 0.32394016325326 0.94895739227035 0.05513508140196 140.908 > 12 46 Pr 0.82394016325326 0.94895739227035 0.05513508140196 140.908 > 12 47 Pr 0.32394016325326 0.94895739227035 0.55513508140196 140.908 > 12 48 Pr 0.82394016325326 0.94895739227035 0.55513508140196 140.908 > 12 49 Pr 0.17605983674674 0.05104260772965 0.44486491859804 140.908 > 13 50 Pr 0.67605983674674 0.05104260772965 0.44486491859804 140.908 > 13 51 Pr 0.17605983674674 0.05104260772965 0.94486491859804 140.908 > 13 52 Pr 0.67605983674674 0.05104260772965 0.94486491859804 140.908 > 13 53 Pr 0.45391472692689 0.25000000000000 0.16915645087128 140.908 > 14 54 Pr 0.95391472692689 0.25000000000000 0.16915645087128 140.908 > 14 55 Pr 0.45391472692689 0.25000000000000 0.66915645087128 140.908 > 14 56 Pr 0.95391472692689 0.25000000000000 0.66915645087128 140.908 > 14 57 Pr 0.42605983674674 0.05104260772965 0.30513508140196 140.908 > 15 58 Pr 0.92605983674674 0.05104260772965 0.30513508140196 140.908 > 15 59 Pr 0.42605983674674 0.05104260772965 0.80513508140196 140.908 > 15 60 Pr 0.92605983674674 0.05104260772965 0.80513508140196 140.908 > 15 61 Pr 0.32394016325326 0.55104260772965 0.05513508140196 140.908 > 16 62 Pr 0.82394016325326 0.55104260772965 0.05513508140196 140.908 > 16 63 Pr 0.32394016325326 0.55104260772965 0.55513508140196 140.908 > 16 64 Pr 0.82394016325326 0.55104260772965 0.55513508140196 140.908 > 16 *65 Te 0.46069574911435 0.75000000000000 0.11424905176071 127.600 > 17 66 Te 0.96069574911435 0.75000000000000 0.11424905176071 127.600 > 17 67 Te 0.46069574911435 0.75000000000000 0.61424905176071 127.600 > 17 68 Te 0.96069574911435 0.75000000000000 0.61424905176071 127.600 > 17 69 Te 0.03930425088565 0.25000000000000 0.38575094823929 127.600 > 18 70 Te 0.53930425088565 0.25000000000000 0.38575094823929 127.600 > 18 71 Te 0.03930425088565 0.25000000000000 0.88575094823929 127.600 > 18 72 Te 0.53930425088565 0.25000000000000 0.88575094823929 127.600 > 18 *73 Te 0.28316539870692 0.42229219534468 0.18305789985340 127.600 > 19 74 Te 0.78316539870692 0.42229219534468 0.18305789985340 127.600 > 19 75 Te 0.28316539870692 0.42229219534468 0.68305789985340 127.600 > 19 76 Te 0.78316539870692 0.42229219534468 0.68305789985340 127.600 > 19 77 Te 0.03316539870692 0.07770780465532 0.06694210014660 127.600 > 20 78 Te 0.53316539870692 0.07770780465532 0.06694210014660 127.600 > 20 79 Te 0.03316539870692 0.07770780465532 0.56694210014660 127.600 > 20 80 Te 0.53316539870692 0.07770780465532 0.56694210014660 127.600 > 20 81 Te 0.21069574911435 0.75000000000000 0.13575094823928 127.600 > 21 82 Te 0.71069574911435 0.75000000000000 0.13575094823928 127.600 > 21 83 Te 0.21069574911435 0.75000000000000 0.63575094823929 127.600 > 21 84 Te 0.71069574911435 0.75000000000000 0.63575094823929 127.600 > 21 85 Te 0.28930425088565 0.25000000000000 0.36424905176071 127.600 > 22 86 Te 0.78930425088565 0.25000000000000 0.36424905176071 127.600 > 22 87 Te 0.28930425088565 0.25000000000000 0.86424905176071 127.600 > 22 88 Te 0.78930425088565 0.25000000000000 0.86424905176071 127.600 > 22 89 Te 0.28316539870692 0.07770780465532 0.18305789985340 127.600 > 23 90 Te 0.78316539870692 0.07770780465532 0.18305789985340 127.600 > 23 91 Te 0.28316539870692 0.07770780465532 0.68305789985340 127.600 > 23 92 Te 0.78316539870692 0.07770780465532 0.68305789985340 127.600 > 23 93 Te 0.21683460129308 0.57770780465532 0.31694210014660 127.600 > 24 94 Te 0.71683460129308 0.57770780465532 0.31694210014660 127.600 > 24 95 Te 0.21683460129308 0.57770780465532 0.81694210014660 127.600 > 24 96 Te 0.71683460129308 0.57770780465532 0.81694210014660 127.600 > 24 97 Te 0.46683460129308 0.92229219534468 0.43305789985340 127.600 > 25 98 Te 0.96683460129308 0.92229219534468 0.43305789985340 127.600 > 25 99 Te 0.46683460129308 0.92229219534468 0.93305789985340 127.600 > 25 100 Te 0.96683460129308 0.92229219534468 0.93305789985340 127.600 > 25 101 Te 0.46683460129308 0.57770780465532 0.43305789985340 127.600 > 26 102 Te 0.96683460129308 0.57770780465532 0.43305789985340 127.600 > 26 103 Te 0.46683460129308 0.57770780465532 0.93305789985340 127.600 > 26 104 Te 0.96683460129308 0.57770780465532 0.93305789985340 127.600 > 26 105 Te 0.03316539870692 0.42229219534468 0.06694210014660 127.600 > 27 106 Te 0.53316539870692 0.42229219534468 0.06694210014660 127.600 > 27 107 Te 0.03316539870692 0.42229219534468 0.56694210014660 127.600 > 27 108 Te 0.53316539870692 0.42229219534468 0.56694210014660 127.600 > 27 109 Te 0.21683460129308 0.92229219534468 0.31694210014660 127.600 > 28 110 Te 0.71683460129308 0.92229219534468 0.31694210014660 127.600 > 28 111 Te 0.21683460129308 0.92229219534468 0.81694210014660 127.600 > 28 112 Te 0.71683460129308 0.92229219534468 0.81694210014660 127.600 > 28 *113 N 0.02630440424533 0.37818497971372 0.23297384408823 14.007 > 29 114 N 0.52630440424533 0.37818497971372 0.23297384408823 14.007 > 29 115 N 0.02630440424533 0.37818497971372 0.73297384408823 14.007 > 29 116 N 0.52630440424533 0.37818497971372 0.73297384408823 14.007 > 29 117 N 0.27630440424533 0.12181502028628 0.01702615591177 14.007 > 30 118 N 0.77630440424533 0.12181502028628 0.01702615591177 14.007 > 30 119 N 0.27630440424533 0.12181502028628 0.51702615591177 14.007 > 30 120 N 0.77630440424533 0.12181502028628 0.51702615591177 14.007 > 30 121 N 0.22369559575467 0.62181502028628 0.48297384408823 14.007 > 31 122 N 0.72369559575467 0.62181502028628 0.48297384408823 14.007 > 31 123 N 0.22369559575467 0.62181502028628 0.98297384408823 14.007 > 31 124 N 0.72369559575467 0.62181502028628 0.98297384408823 14.007 > 31 125 N 0.47369559575467 0.62181502028628 0.26702615591177 14.007 > 32 126 N 0.97369559575467 0.62181502028628 0.26702615591177 14.007 > 32 127 N 0.47369559575467 0.62181502028628 0.76702615591177 14.007 > 32 128 N 0.97369559575467 0.62181502028628 0.76702615591177 14.007 > 32 129 N 0.47369559575467 0.87818497971372 0.26702615591177 14.007 > 33 130 N 0.97369559575467 0.87818497971372 0.26702615591177 14.007 > 33 131 N 0.47369559575467 0.87818497971372 0.76702615591177 14.007 > 33 132 N 0.97369559575467 0.87818497971372 0.76702615591177 14.007 > 33 133 N 0.22369559575467 0.87818497971372 0.48297384408823 14.007 > 34 134 N 0.72369559575467 0.87818497971372 0.48297384408823 14.007 > 34 135 N 0.22369559575467 0.87818497971372 0.98297384408823 14.007 > 34 136 N 0.72369559575467 0.87818497971372 0.98297384408823 14.007 > 34 137 N 0.27630440424533 0.37818497971372 0.01702615591177 14.007 > 35 138 N 0.77630440424533 0.37818497971372 0.01702615591177 14.007 > 35 139 N 0.27630440424533 0.37818497971372 0.51702615591177 14.007 > 35 140 N 0.77630440424533 0.37818497971372 0.51702615591177 14.007 > 35 141 N 0.02630440424533 0.12181502028628 0.23297384408823 14.007 > 36 142 N 0.52630440424533 0.12181502028628 0.23297384408823 14.007 > 36 143 N 0.02630440424533 0.12181502028628 0.73297384408823 14.007 > 36 144 N 0.52630440424533 0.12181502028628 0.73297384408823 14.007 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6562925 0.0000000 0.0000000 0.0000000 11.7233562 0.0000000 0.0000000 0.0000000 9.9398835 -------------------------- Born effective charges -------------------------- 1 Pr 3.3754014 -0.0051720 -0.4978894 -0.1311699 4.7242947 -0.0937600 -0.6771487 -0.2490214 4.4190071 2 Pr 3.3754014 -0.0051720 -0.4978894 -0.1311699 4.7242947 -0.0937600 -0.6771487 -0.2490214 4.4190071 3 Pr 3.0950928 0.0000000 0.7357210 0.0000000 5.3939191 -0.0000000 0.5030707 -0.0000000 3.2112522 4 Pr 4.8433171 0.0000000 -0.0307685 0.0000000 3.8412379 -0.0000000 -0.4499459 -0.0000000 3.4341091 5 Pr 4.8433171 0.0000000 0.0307685 0.0000000 3.8412379 -0.0000000 0.4499459 -0.0000000 3.4341091 6 Pr 3.0950928 0.0000000 -0.7357210 0.0000000 5.3939191 -0.0000000 -0.5030707 -0.0000000 3.2112522 7 Pr 3.3754014 0.0051720 -0.4978894 0.1311699 4.7242947 0.0937600 -0.6771487 0.2490214 4.4190071 8 Pr 4.8433171 0.0000000 -0.0307685 0.0000000 3.8412379 -0.0000000 -0.4499459 -0.0000000 3.4341091 9 Pr 4.8433171 0.0000000 0.0307685 0.0000000 3.8412379 -0.0000000 0.4499459 -0.0000000 3.4341091 10 Pr 3.0950928 0.0000000 -0.7357210 0.0000000 5.3939191 -0.0000000 -0.5030707 -0.0000000 3.2112522 11 Pr 3.3754014 -0.0051720 0.4978894 -0.1311699 4.7242947 0.0937600 0.6771487 0.2490214 4.4190071 12 Pr 3.3754014 0.0051720 0.4978894 0.1311699 4.7242947 -0.0937600 0.6771487 -0.2490214 4.4190071 13 Pr 3.3754014 0.0051720 0.4978894 0.1311699 4.7242947 -0.0937600 0.6771487 -0.2490214 4.4190071 14 Pr 3.0950928 0.0000000 0.7357210 0.0000000 5.3939191 -0.0000000 0.5030707 -0.0000000 3.2112522 15 Pr 3.3754014 0.0051720 -0.4978894 0.1311699 4.7242947 0.0937600 -0.6771487 0.2490214 4.4190071 16 Pr 3.3754014 -0.0051720 0.4978894 -0.1311699 4.7242947 0.0937600 0.6771487 0.2490214 4.4190071 17 Te -2.7709053 0.0000000 0.6664235 0.0000000 -2.7688680 -0.0000000 -0.1186986 -0.0000000 -2.7629865 18 Te -2.7709053 0.0000000 0.6664235 0.0000000 -2.7688680 -0.0000000 -0.1186986 -0.0000000 -2.7629865 19 Te -2.2692343 0.0061677 -0.1037564 0.2323711 -2.8817061 -0.1950047 -0.0328128 0.1204717 -2.4816854 20 Te -2.2692343 -0.0061677 0.1037564 -0.2323711 -2.8817061 -0.1950047 0.0328128 0.1204717 -2.4816854 21 Te -2.7709053 0.0000000 -0.6664235 0.0000000 -2.7688680 -0.0000000 0.1186986 -0.0000000 -2.7629865 22 Te -2.7709053 0.0000000 -0.6664235 0.0000000 -2.7688680 -0.0000000 0.1186986 -0.0000000 -2.7629865 23 Te -2.2692343 -0.0061677 -0.1037564 -0.2323711 -2.8817061 0.1950047 -0.0328128 -0.1204717 -2.4816854 24 Te -2.2692343 0.0061677 -0.1037564 0.2323711 -2.8817061 -0.1950047 -0.0328128 0.1204717 -2.4816854 25 Te -2.2692343 -0.0061677 0.1037564 -0.2323711 -2.8817061 -0.1950047 0.0328128 0.1204717 -2.4816854 26 Te -2.2692343 0.0061677 0.1037564 0.2323711 -2.8817061 0.1950047 0.0328128 -0.1204717 -2.4816854 27 Te -2.2692343 0.0061677 0.1037564 0.2323711 -2.8817061 0.1950047 0.0328128 -0.1204717 -2.4816854 28 Te -2.2692343 -0.0061677 -0.1037564 -0.2323711 -2.8817061 0.1950047 -0.0328128 -0.1204717 -2.4816854 29 N -3.6899195 0.2032426 -0.0702617 -0.1590441 -5.0757331 -0.3349335 0.0311628 0.1268609 -3.8785091 30 N -3.6899195 -0.2032426 0.0702617 0.1590441 -5.0757331 -0.3349335 -0.0311628 0.1268609 -3.8785091 31 N -3.6899195 0.2032426 0.0702617 -0.1590441 -5.0757331 0.3349335 -0.0311628 -0.1268609 -3.8785091 32 N -3.6899195 0.2032426 -0.0702617 -0.1590441 -5.0757331 -0.3349335 0.0311628 0.1268609 -3.8785091 33 N -3.6899195 -0.2032426 -0.0702617 0.1590441 -5.0757331 0.3349335 0.0311628 -0.1268609 -3.8785091 34 N -3.6899195 -0.2032426 0.0702617 0.1590441 -5.0757331 -0.3349335 -0.0311628 0.1268609 -3.8785091 35 N -3.6899195 0.2032426 0.0702617 -0.1590441 -5.0757331 0.3349335 -0.0311628 -0.1268609 -3.8785091 36 N -3.6899195 -0.2032426 -0.0702617 0.1590441 -5.0757331 0.3349335 0.0311628 -0.1268609 -3.8785091 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3060 Number of blocks in projector: 3060 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (3060, 3018), data: False |-- (396, 390), data: True |-- (396, 390), data: True |-- (396, 390), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (720, 708), data: False |-- (720, 10), data: (720, 22) @ (22, 10) |-- (220, 210), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.269 Solver_block: 200 / 560 - Time: 1.015 Solver_block: 300 / 560 - Time: 1.025 Solver_block: 400 / 560 - Time: 1.021 Solver_block: 500 / 560 - Time: 1.029 Solver_block: 560 / 560 - Time: 0.665 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.149 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3060 Number of blocks in projector: 3060 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: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 210 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (3060, 3018), data: False |-- (396, 390), data: True |-- (396, 390), data: True |-- (396, 390), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (720, 708), data: False |-- (720, 10), data: (720, 22) @ (22, 10) |-- (220, 210), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:59:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:59:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.357938210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.674247160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337759030000001 Atomic positions (fractional): 1 Pr 0.85211967349349 0.44895739227035 0.61027016280393 140.908 2 Pr 0.14788032650652 0.55104260772965 0.38972983719607 140.908 3 Pr 0.09217054614621 0.75000000000000 0.66168709825743 140.908 4 Pr 0.22661513537968 0.75000000000000 0.02981882367123 140.908 5 Pr 0.27338486462033 0.25000000000000 0.52981882367123 140.908 6 Pr 0.40782945385379 0.25000000000000 0.16168709825743 140.908 7 Pr 0.14788032650652 0.94895739227035 0.38972983719607 140.908 8 Pr 0.77338486462032 0.25000000000000 0.97018117632877 140.908 9 Pr 0.72661513537968 0.75000000000000 0.47018117632877 140.908 10 Pr 0.59217054614621 0.75000000000000 0.83831290174257 140.908 11 Pr 0.35211967349349 0.44895739227035 0.88972983719607 140.908 12 Pr 0.64788032650651 0.94895739227035 0.11027016280393 140.908 13 Pr 0.35211967349349 0.05104260772965 0.88972983719607 140.908 14 Pr 0.90782945385379 0.25000000000000 0.33831290174257 140.908 15 Pr 0.85211967349349 0.05104260772965 0.61027016280393 140.908 16 Pr 0.64788032650651 0.55104260772965 0.11027016280393 140.908 17 Te 0.92139149822870 0.75000000000000 0.22849810352143 127.600 18 Te 0.07860850177130 0.25000000000000 0.77150189647857 127.600 19 Te 0.56633079741383 0.42229219534468 0.36611579970681 127.600 20 Te 0.06633079741383 0.07770780465532 0.13388420029319 127.600 21 Te 0.42139149822870 0.75000000000000 0.27150189647857 127.600 22 Te 0.57860850177130 0.25000000000000 0.72849810352143 127.600 23 Te 0.56633079741383 0.07770780465532 0.36611579970681 127.600 24 Te 0.43366920258617 0.57770780465532 0.63388420029319 127.600 25 Te 0.93366920258617 0.92229219534468 0.86611579970681 127.600 26 Te 0.93366920258617 0.57770780465532 0.86611579970681 127.600 27 Te 0.06633079741383 0.42229219534468 0.13388420029319 127.600 28 Te 0.43366920258617 0.92229219534468 0.63388420029319 127.600 29 N 0.05260880849066 0.37818497971372 0.46594768817645 14.007 30 N 0.55260880849066 0.12181502028628 0.03405231182355 14.007 31 N 0.44739119150934 0.62181502028628 0.96594768817645 14.007 32 N 0.94739119150934 0.62181502028628 0.53405231182355 14.007 33 N 0.94739119150934 0.87818497971372 0.53405231182355 14.007 34 N 0.44739119150934 0.87818497971372 0.96594768817645 14.007 35 N 0.55260880849066 0.37818497971372 0.03405231182355 14.007 36 N 0.05260880849066 0.12181502028628 0.46594768817645 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.715876420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.674247160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 22.675518060000002 Atomic positions (fractional): 1 Pr 0.42605983674674 0.44895739227035 0.30513508140196 140.908 > 1 2 Pr 0.92605983674674 0.44895739227035 0.30513508140196 140.908 > 1 3 Pr 0.42605983674674 0.44895739227035 0.80513508140196 140.908 > 1 4 Pr 0.92605983674674 0.44895739227035 0.80513508140196 140.908 > 1 5 Pr 0.07394016325326 0.55104260772965 0.19486491859804 140.908 > 5 6 Pr 0.57394016325326 0.55104260772965 0.19486491859804 140.908 > 5 7 Pr 0.07394016325326 0.55104260772965 0.69486491859804 140.908 > 5 8 Pr 0.57394016325326 0.55104260772965 0.69486491859804 140.908 > 5 9 Pr 0.04608527307311 0.75000000000000 0.33084354912872 140.908 > 9 10 Pr 0.54608527307311 0.75000000000000 0.33084354912872 140.908 > 9 11 Pr 0.04608527307311 0.75000000000000 0.83084354912872 140.908 > 9 12 Pr 0.54608527307311 0.75000000000000 0.83084354912872 140.908 > 9 13 Pr 0.11330756768984 0.75000000000000 0.01490941183562 140.908 > 13 14 Pr 0.61330756768984 0.75000000000000 0.01490941183562 140.908 > 13 15 Pr 0.11330756768984 0.75000000000000 0.51490941183562 140.908 > 13 16 Pr 0.61330756768984 0.75000000000000 0.51490941183562 140.908 > 13 17 Pr 0.13669243231016 0.25000000000000 0.26490941183562 140.908 > 17 18 Pr 0.63669243231016 0.25000000000000 0.26490941183562 140.908 > 17 19 Pr 0.13669243231016 0.25000000000000 0.76490941183562 140.908 > 17 20 Pr 0.63669243231016 0.25000000000000 0.76490941183562 140.908 > 17 21 Pr 0.20391472692689 0.25000000000000 0.08084354912872 140.908 > 21 22 Pr 0.70391472692689 0.25000000000000 0.08084354912872 140.908 > 21 23 Pr 0.20391472692689 0.25000000000000 0.58084354912872 140.908 > 21 24 Pr 0.70391472692689 0.25000000000000 0.58084354912872 140.908 > 21 25 Pr 0.07394016325326 0.94895739227035 0.19486491859804 140.908 > 25 26 Pr 0.57394016325326 0.94895739227035 0.19486491859804 140.908 > 25 27 Pr 0.07394016325326 0.94895739227035 0.69486491859804 140.908 > 25 28 Pr 0.57394016325326 0.94895739227035 0.69486491859804 140.908 > 25 29 Pr 0.38669243231016 0.25000000000000 0.48509058816438 140.908 > 29 30 Pr 0.88669243231016 0.25000000000000 0.48509058816438 140.908 > 29 31 Pr 0.38669243231016 0.25000000000000 0.98509058816438 140.908 > 29 32 Pr 0.88669243231016 0.25000000000000 0.98509058816438 140.908 > 29 33 Pr 0.36330756768984 0.75000000000000 0.23509058816438 140.908 > 33 34 Pr 0.86330756768984 0.75000000000000 0.23509058816438 140.908 > 33 35 Pr 0.36330756768984 0.75000000000000 0.73509058816438 140.908 > 33 36 Pr 0.86330756768984 0.75000000000000 0.73509058816438 140.908 > 33 37 Pr 0.29608527307311 0.75000000000000 0.41915645087128 140.908 > 37 38 Pr 0.79608527307311 0.75000000000000 0.41915645087128 140.908 > 37 39 Pr 0.29608527307311 0.75000000000000 0.91915645087128 140.908 > 37 40 Pr 0.79608527307311 0.75000000000000 0.91915645087128 140.908 > 37 41 Pr 0.17605983674674 0.44895739227035 0.44486491859804 140.908 > 41 42 Pr 0.67605983674674 0.44895739227035 0.44486491859804 140.908 > 41 43 Pr 0.17605983674674 0.44895739227035 0.94486491859804 140.908 > 41 44 Pr 0.67605983674674 0.44895739227035 0.94486491859804 140.908 > 41 45 Pr 0.32394016325326 0.94895739227035 0.05513508140196 140.908 > 45 46 Pr 0.82394016325326 0.94895739227035 0.05513508140196 140.908 > 45 47 Pr 0.32394016325326 0.94895739227035 0.55513508140196 140.908 > 45 48 Pr 0.82394016325326 0.94895739227035 0.55513508140196 140.908 > 45 49 Pr 0.17605983674674 0.05104260772965 0.44486491859804 140.908 > 49 50 Pr 0.67605983674674 0.05104260772965 0.44486491859804 140.908 > 49 51 Pr 0.17605983674674 0.05104260772965 0.94486491859804 140.908 > 49 52 Pr 0.67605983674674 0.05104260772965 0.94486491859804 140.908 > 49 53 Pr 0.45391472692689 0.25000000000000 0.16915645087128 140.908 > 53 54 Pr 0.95391472692689 0.25000000000000 0.16915645087128 140.908 > 53 55 Pr 0.45391472692689 0.25000000000000 0.66915645087128 140.908 > 53 56 Pr 0.95391472692689 0.25000000000000 0.66915645087128 140.908 > 53 57 Pr 0.42605983674674 0.05104260772965 0.30513508140196 140.908 > 57 58 Pr 0.92605983674674 0.05104260772965 0.30513508140196 140.908 > 57 59 Pr 0.42605983674674 0.05104260772965 0.80513508140196 140.908 > 57 60 Pr 0.92605983674674 0.05104260772965 0.80513508140196 140.908 > 57 61 Pr 0.32394016325326 0.55104260772965 0.05513508140196 140.908 > 61 62 Pr 0.82394016325326 0.55104260772965 0.05513508140196 140.908 > 61 63 Pr 0.32394016325326 0.55104260772965 0.55513508140196 140.908 > 61 64 Pr 0.82394016325326 0.55104260772965 0.55513508140196 140.908 > 61 65 Te 0.46069574911435 0.75000000000000 0.11424905176071 127.600 > 65 66 Te 0.96069574911435 0.75000000000000 0.11424905176071 127.600 > 65 67 Te 0.46069574911435 0.75000000000000 0.61424905176071 127.600 > 65 68 Te 0.96069574911435 0.75000000000000 0.61424905176071 127.600 > 65 69 Te 0.03930425088565 0.25000000000000 0.38575094823929 127.600 > 69 70 Te 0.53930425088565 0.25000000000000 0.38575094823929 127.600 > 69 71 Te 0.03930425088565 0.25000000000000 0.88575094823929 127.600 > 69 72 Te 0.53930425088565 0.25000000000000 0.88575094823929 127.600 > 69 73 Te 0.28316539870692 0.42229219534468 0.18305789985340 127.600 > 73 74 Te 0.78316539870692 0.42229219534468 0.18305789985340 127.600 > 73 75 Te 0.28316539870692 0.42229219534468 0.68305789985340 127.600 > 73 76 Te 0.78316539870692 0.42229219534468 0.68305789985340 127.600 > 73 77 Te 0.03316539870692 0.07770780465532 0.06694210014660 127.600 > 77 78 Te 0.53316539870692 0.07770780465532 0.06694210014660 127.600 > 77 79 Te 0.03316539870692 0.07770780465532 0.56694210014660 127.600 > 77 80 Te 0.53316539870692 0.07770780465532 0.56694210014660 127.600 > 77 81 Te 0.21069574911435 0.75000000000000 0.13575094823928 127.600 > 81 82 Te 0.71069574911435 0.75000000000000 0.13575094823928 127.600 > 81 83 Te 0.21069574911435 0.75000000000000 0.63575094823929 127.600 > 81 84 Te 0.71069574911435 0.75000000000000 0.63575094823929 127.600 > 81 85 Te 0.28930425088565 0.25000000000000 0.36424905176071 127.600 > 85 86 Te 0.78930425088565 0.25000000000000 0.36424905176071 127.600 > 85 87 Te 0.28930425088565 0.25000000000000 0.86424905176071 127.600 > 85 88 Te 0.78930425088565 0.25000000000000 0.86424905176071 127.600 > 85 89 Te 0.28316539870692 0.07770780465532 0.18305789985340 127.600 > 89 90 Te 0.78316539870692 0.07770780465532 0.18305789985340 127.600 > 89 91 Te 0.28316539870692 0.07770780465532 0.68305789985340 127.600 > 89 92 Te 0.78316539870692 0.07770780465532 0.68305789985340 127.600 > 89 93 Te 0.21683460129308 0.57770780465532 0.31694210014660 127.600 > 93 94 Te 0.71683460129308 0.57770780465532 0.31694210014660 127.600 > 93 95 Te 0.21683460129308 0.57770780465532 0.81694210014660 127.600 > 93 96 Te 0.71683460129308 0.57770780465532 0.81694210014660 127.600 > 93 97 Te 0.46683460129308 0.92229219534468 0.43305789985340 127.600 > 97 98 Te 0.96683460129308 0.92229219534468 0.43305789985340 127.600 > 97 99 Te 0.46683460129308 0.92229219534468 0.93305789985340 127.600 > 97 100 Te 0.96683460129308 0.92229219534468 0.93305789985340 127.600 > 97 101 Te 0.46683460129308 0.57770780465532 0.43305789985340 127.600 > 101 102 Te 0.96683460129308 0.57770780465532 0.43305789985340 127.600 > 101 103 Te 0.46683460129308 0.57770780465532 0.93305789985340 127.600 > 101 104 Te 0.96683460129308 0.57770780465532 0.93305789985340 127.600 > 101 105 Te 0.03316539870692 0.42229219534468 0.06694210014660 127.600 > 105 106 Te 0.53316539870692 0.42229219534468 0.06694210014660 127.600 > 105 107 Te 0.03316539870692 0.42229219534468 0.56694210014660 127.600 > 105 108 Te 0.53316539870692 0.42229219534468 0.56694210014660 127.600 > 105 109 Te 0.21683460129308 0.92229219534468 0.31694210014660 127.600 > 109 110 Te 0.71683460129308 0.92229219534468 0.31694210014660 127.600 > 109 111 Te 0.21683460129308 0.92229219534468 0.81694210014660 127.600 > 109 112 Te 0.71683460129308 0.92229219534468 0.81694210014660 127.600 > 109 113 N 0.02630440424533 0.37818497971372 0.23297384408823 14.007 > 113 114 N 0.52630440424533 0.37818497971372 0.23297384408823 14.007 > 113 115 N 0.02630440424533 0.37818497971372 0.73297384408823 14.007 > 113 116 N 0.52630440424533 0.37818497971372 0.73297384408823 14.007 > 113 117 N 0.27630440424533 0.12181502028628 0.01702615591177 14.007 > 117 118 N 0.77630440424533 0.12181502028628 0.01702615591177 14.007 > 117 119 N 0.27630440424533 0.12181502028628 0.51702615591177 14.007 > 117 120 N 0.77630440424533 0.12181502028628 0.51702615591177 14.007 > 117 121 N 0.22369559575467 0.62181502028628 0.48297384408823 14.007 > 121 122 N 0.72369559575467 0.62181502028628 0.48297384408823 14.007 > 121 123 N 0.22369559575467 0.62181502028628 0.98297384408823 14.007 > 121 124 N 0.72369559575467 0.62181502028628 0.98297384408823 14.007 > 121 125 N 0.47369559575467 0.62181502028628 0.26702615591177 14.007 > 125 126 N 0.97369559575467 0.62181502028628 0.26702615591177 14.007 > 125 127 N 0.47369559575467 0.62181502028628 0.76702615591177 14.007 > 125 128 N 0.97369559575467 0.62181502028628 0.76702615591177 14.007 > 125 129 N 0.47369559575467 0.87818497971372 0.26702615591177 14.007 > 129 130 N 0.97369559575467 0.87818497971372 0.26702615591177 14.007 > 129 131 N 0.47369559575467 0.87818497971372 0.76702615591177 14.007 > 129 132 N 0.97369559575467 0.87818497971372 0.76702615591177 14.007 > 129 133 N 0.22369559575467 0.87818497971372 0.48297384408823 14.007 > 133 134 N 0.72369559575467 0.87818497971372 0.48297384408823 14.007 > 133 135 N 0.22369559575467 0.87818497971372 0.98297384408823 14.007 > 133 136 N 0.72369559575467 0.87818497971372 0.98297384408823 14.007 > 133 137 N 0.27630440424533 0.37818497971372 0.01702615591177 14.007 > 137 138 N 0.77630440424533 0.37818497971372 0.01702615591177 14.007 > 137 139 N 0.27630440424533 0.37818497971372 0.51702615591177 14.007 > 137 140 N 0.77630440424533 0.37818497971372 0.51702615591177 14.007 > 137 141 N 0.02630440424533 0.12181502028628 0.23297384408823 14.007 > 141 142 N 0.52630440424533 0.12181502028628 0.23297384408823 14.007 > 141 143 N 0.02630440424533 0.12181502028628 0.73297384408823 14.007 > 141 144 N 0.52630440424533 0.12181502028628 0.73297384408823 14.007 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6562925 0.0000000 0.0000000 0.0000000 11.7233562 0.0000000 0.0000000 0.0000000 9.9398835 -------------------------- Born effective charges -------------------------- 1 Pr 3.3754014 -0.0051720 -0.4978894 -0.1311699 4.7242947 -0.0937600 -0.6771487 -0.2490214 4.4190071 2 Pr 3.3754014 -0.0051720 -0.4978894 -0.1311699 4.7242947 -0.0937600 -0.6771487 -0.2490214 4.4190071 3 Pr 3.0950928 0.0000000 0.7357210 0.0000000 5.3939191 -0.0000000 0.5030707 -0.0000000 3.2112522 4 Pr 4.8433171 0.0000000 -0.0307685 0.0000000 3.8412379 -0.0000000 -0.4499459 -0.0000000 3.4341091 5 Pr 4.8433171 0.0000000 0.0307685 0.0000000 3.8412379 -0.0000000 0.4499459 -0.0000000 3.4341091 6 Pr 3.0950928 0.0000000 -0.7357210 0.0000000 5.3939191 -0.0000000 -0.5030707 -0.0000000 3.2112522 7 Pr 3.3754014 0.0051720 -0.4978894 0.1311699 4.7242947 0.0937600 -0.6771487 0.2490214 4.4190071 8 Pr 4.8433171 0.0000000 -0.0307685 0.0000000 3.8412379 -0.0000000 -0.4499459 -0.0000000 3.4341091 9 Pr 4.8433171 0.0000000 0.0307685 0.0000000 3.8412379 -0.0000000 0.4499459 -0.0000000 3.4341091 10 Pr 3.0950928 0.0000000 -0.7357210 0.0000000 5.3939191 -0.0000000 -0.5030707 -0.0000000 3.2112522 11 Pr 3.3754014 -0.0051720 0.4978894 -0.1311699 4.7242947 0.0937600 0.6771487 0.2490214 4.4190071 12 Pr 3.3754014 0.0051720 0.4978894 0.1311699 4.7242947 -0.0937600 0.6771487 -0.2490214 4.4190071 13 Pr 3.3754014 0.0051720 0.4978894 0.1311699 4.7242947 -0.0937600 0.6771487 -0.2490214 4.4190071 14 Pr 3.0950928 0.0000000 0.7357210 0.0000000 5.3939191 -0.0000000 0.5030707 -0.0000000 3.2112522 15 Pr 3.3754014 0.0051720 -0.4978894 0.1311699 4.7242947 0.0937600 -0.6771487 0.2490214 4.4190071 16 Pr 3.3754014 -0.0051720 0.4978894 -0.1311699 4.7242947 0.0937600 0.6771487 0.2490214 4.4190071 17 Te -2.7709053 0.0000000 0.6664235 0.0000000 -2.7688680 -0.0000000 -0.1186986 -0.0000000 -2.7629865 18 Te -2.7709053 0.0000000 0.6664235 0.0000000 -2.7688680 -0.0000000 -0.1186986 -0.0000000 -2.7629865 19 Te -2.2692343 0.0061677 -0.1037564 0.2323711 -2.8817061 -0.1950047 -0.0328128 0.1204717 -2.4816854 20 Te -2.2692343 -0.0061677 0.1037564 -0.2323711 -2.8817061 -0.1950047 0.0328128 0.1204717 -2.4816854 21 Te -2.7709053 0.0000000 -0.6664235 0.0000000 -2.7688680 -0.0000000 0.1186986 -0.0000000 -2.7629865 22 Te -2.7709053 0.0000000 -0.6664235 0.0000000 -2.7688680 -0.0000000 0.1186986 -0.0000000 -2.7629865 23 Te -2.2692343 -0.0061677 -0.1037564 -0.2323711 -2.8817061 0.1950047 -0.0328128 -0.1204717 -2.4816854 24 Te -2.2692343 0.0061677 -0.1037564 0.2323711 -2.8817061 -0.1950047 -0.0328128 0.1204717 -2.4816854 25 Te -2.2692343 -0.0061677 0.1037564 -0.2323711 -2.8817061 -0.1950047 0.0328128 0.1204717 -2.4816854 26 Te -2.2692343 0.0061677 0.1037564 0.2323711 -2.8817061 0.1950047 0.0328128 -0.1204717 -2.4816854 27 Te -2.2692343 0.0061677 0.1037564 0.2323711 -2.8817061 0.1950047 0.0328128 -0.1204717 -2.4816854 28 Te -2.2692343 -0.0061677 -0.1037564 -0.2323711 -2.8817061 0.1950047 -0.0328128 -0.1204717 -2.4816854 29 N -3.6899195 0.2032426 -0.0702617 -0.1590441 -5.0757331 -0.3349335 0.0311628 0.1268609 -3.8785091 30 N -3.6899195 -0.2032426 0.0702617 0.1590441 -5.0757331 -0.3349335 -0.0311628 0.1268609 -3.8785091 31 N -3.6899195 0.2032426 0.0702617 -0.1590441 -5.0757331 0.3349335 -0.0311628 -0.1268609 -3.8785091 32 N -3.6899195 0.2032426 -0.0702617 -0.1590441 -5.0757331 -0.3349335 0.0311628 0.1268609 -3.8785091 33 N -3.6899195 -0.2032426 -0.0702617 0.1590441 -5.0757331 0.3349335 0.0311628 -0.1268609 -3.8785091 34 N -3.6899195 -0.2032426 0.0702617 0.1590441 -5.0757331 -0.3349335 -0.0311628 0.1268609 -3.8785091 35 N -3.6899195 0.2032426 0.0702617 -0.1590441 -5.0757331 0.3349335 -0.0311628 -0.1268609 -3.8785091 36 N -3.6899195 -0.2032426 -0.0702617 0.1590441 -5.0757331 0.3349335 0.0311628 -0.1268609 -3.8785091 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (yxy) 0.00000002 (yxy) 0.00000002 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yz) 0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:00:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:00:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.357938210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.674247160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337759030000001 Atomic positions (fractional): 1 Pr 0.85211967349349 0.44895739227035 0.61027016280393 140.908 2 Pr 0.14788032650652 0.55104260772965 0.38972983719607 140.908 3 Pr 0.09217054614621 0.75000000000000 0.66168709825743 140.908 4 Pr 0.22661513537968 0.75000000000000 0.02981882367123 140.908 5 Pr 0.27338486462033 0.25000000000000 0.52981882367123 140.908 6 Pr 0.40782945385379 0.25000000000000 0.16168709825743 140.908 7 Pr 0.14788032650652 0.94895739227035 0.38972983719607 140.908 8 Pr 0.77338486462032 0.25000000000000 0.97018117632877 140.908 9 Pr 0.72661513537968 0.75000000000000 0.47018117632877 140.908 10 Pr 0.59217054614621 0.75000000000000 0.83831290174257 140.908 11 Pr 0.35211967349349 0.44895739227035 0.88972983719607 140.908 12 Pr 0.64788032650651 0.94895739227035 0.11027016280393 140.908 13 Pr 0.35211967349349 0.05104260772965 0.88972983719607 140.908 14 Pr 0.90782945385379 0.25000000000000 0.33831290174257 140.908 15 Pr 0.85211967349349 0.05104260772965 0.61027016280393 140.908 16 Pr 0.64788032650651 0.55104260772965 0.11027016280393 140.908 17 Te 0.92139149822870 0.75000000000000 0.22849810352143 127.600 18 Te 0.07860850177130 0.25000000000000 0.77150189647857 127.600 19 Te 0.56633079741383 0.42229219534468 0.36611579970681 127.600 20 Te 0.06633079741383 0.07770780465532 0.13388420029319 127.600 21 Te 0.42139149822870 0.75000000000000 0.27150189647857 127.600 22 Te 0.57860850177130 0.25000000000000 0.72849810352143 127.600 23 Te 0.56633079741383 0.07770780465532 0.36611579970681 127.600 24 Te 0.43366920258617 0.57770780465532 0.63388420029319 127.600 25 Te 0.93366920258617 0.92229219534468 0.86611579970681 127.600 26 Te 0.93366920258617 0.57770780465532 0.86611579970681 127.600 27 Te 0.06633079741383 0.42229219534468 0.13388420029319 127.600 28 Te 0.43366920258617 0.92229219534468 0.63388420029319 127.600 29 N 0.05260880849066 0.37818497971372 0.46594768817645 14.007 30 N 0.55260880849066 0.12181502028628 0.03405231182355 14.007 31 N 0.44739119150934 0.62181502028628 0.96594768817645 14.007 32 N 0.94739119150934 0.62181502028628 0.53405231182355 14.007 33 N 0.94739119150934 0.87818497971372 0.53405231182355 14.007 34 N 0.44739119150934 0.87818497971372 0.96594768817645 14.007 35 N 0.55260880849066 0.37818497971372 0.03405231182355 14.007 36 N 0.05260880849066 0.12181502028628 0.46594768817645 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.715876420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.674247160000002 0.000000000000000 c 0.000000000000000 0.000000000000000 22.675518060000002 Atomic positions (fractional): 1 Pr 0.42605983674674 0.44895739227035 0.30513508140196 140.908 > 1 2 Pr 0.92605983674674 0.44895739227035 0.30513508140196 140.908 > 1 3 Pr 0.42605983674674 0.44895739227035 0.80513508140196 140.908 > 1 4 Pr 0.92605983674674 0.44895739227035 0.80513508140196 140.908 > 1 5 Pr 0.07394016325326 0.55104260772965 0.19486491859804 140.908 > 5 6 Pr 0.57394016325326 0.55104260772965 0.19486491859804 140.908 > 5 7 Pr 0.07394016325326 0.55104260772965 0.69486491859804 140.908 > 5 8 Pr 0.57394016325326 0.55104260772965 0.69486491859804 140.908 > 5 9 Pr 0.04608527307311 0.75000000000000 0.33084354912872 140.908 > 9 10 Pr 0.54608527307311 0.75000000000000 0.33084354912872 140.908 > 9 11 Pr 0.04608527307311 0.75000000000000 0.83084354912872 140.908 > 9 12 Pr 0.54608527307311 0.75000000000000 0.83084354912872 140.908 > 9 13 Pr 0.11330756768984 0.75000000000000 0.01490941183562 140.908 > 13 14 Pr 0.61330756768984 0.75000000000000 0.01490941183562 140.908 > 13 15 Pr 0.11330756768984 0.75000000000000 0.51490941183562 140.908 > 13 16 Pr 0.61330756768984 0.75000000000000 0.51490941183562 140.908 > 13 17 Pr 0.13669243231016 0.25000000000000 0.26490941183562 140.908 > 17 18 Pr 0.63669243231016 0.25000000000000 0.26490941183562 140.908 > 17 19 Pr 0.13669243231016 0.25000000000000 0.76490941183562 140.908 > 17 20 Pr 0.63669243231016 0.25000000000000 0.76490941183562 140.908 > 17 21 Pr 0.20391472692689 0.25000000000000 0.08084354912872 140.908 > 21 22 Pr 0.70391472692689 0.25000000000000 0.08084354912872 140.908 > 21 23 Pr 0.20391472692689 0.25000000000000 0.58084354912872 140.908 > 21 24 Pr 0.70391472692689 0.25000000000000 0.58084354912872 140.908 > 21 25 Pr 0.07394016325326 0.94895739227035 0.19486491859804 140.908 > 25 26 Pr 0.57394016325326 0.94895739227035 0.19486491859804 140.908 > 25 27 Pr 0.07394016325326 0.94895739227035 0.69486491859804 140.908 > 25 28 Pr 0.57394016325326 0.94895739227035 0.69486491859804 140.908 > 25 29 Pr 0.38669243231016 0.25000000000000 0.48509058816438 140.908 > 29 30 Pr 0.88669243231016 0.25000000000000 0.48509058816438 140.908 > 29 31 Pr 0.38669243231016 0.25000000000000 0.98509058816438 140.908 > 29 32 Pr 0.88669243231016 0.25000000000000 0.98509058816438 140.908 > 29 33 Pr 0.36330756768984 0.75000000000000 0.23509058816438 140.908 > 33 34 Pr 0.86330756768984 0.75000000000000 0.23509058816438 140.908 > 33 35 Pr 0.36330756768984 0.75000000000000 0.73509058816438 140.908 > 33 36 Pr 0.86330756768984 0.75000000000000 0.73509058816438 140.908 > 33 37 Pr 0.29608527307311 0.75000000000000 0.41915645087128 140.908 > 37 38 Pr 0.79608527307311 0.75000000000000 0.41915645087128 140.908 > 37 39 Pr 0.29608527307311 0.75000000000000 0.91915645087128 140.908 > 37 40 Pr 0.79608527307311 0.75000000000000 0.91915645087128 140.908 > 37 41 Pr 0.17605983674674 0.44895739227035 0.44486491859804 140.908 > 41 42 Pr 0.67605983674674 0.44895739227035 0.44486491859804 140.908 > 41 43 Pr 0.17605983674674 0.44895739227035 0.94486491859804 140.908 > 41 44 Pr 0.67605983674674 0.44895739227035 0.94486491859804 140.908 > 41 45 Pr 0.32394016325326 0.94895739227035 0.05513508140196 140.908 > 45 46 Pr 0.82394016325326 0.94895739227035 0.05513508140196 140.908 > 45 47 Pr 0.32394016325326 0.94895739227035 0.55513508140196 140.908 > 45 48 Pr 0.82394016325326 0.94895739227035 0.55513508140196 140.908 > 45 49 Pr 0.17605983674674 0.05104260772965 0.44486491859804 140.908 > 49 50 Pr 0.67605983674674 0.05104260772965 0.44486491859804 140.908 > 49 51 Pr 0.17605983674674 0.05104260772965 0.94486491859804 140.908 > 49 52 Pr 0.67605983674674 0.05104260772965 0.94486491859804 140.908 > 49 53 Pr 0.45391472692689 0.25000000000000 0.16915645087128 140.908 > 53 54 Pr 0.95391472692689 0.25000000000000 0.16915645087128 140.908 > 53 55 Pr 0.45391472692689 0.25000000000000 0.66915645087128 140.908 > 53 56 Pr 0.95391472692689 0.25000000000000 0.66915645087128 140.908 > 53 57 Pr 0.42605983674674 0.05104260772965 0.30513508140196 140.908 > 57 58 Pr 0.92605983674674 0.05104260772965 0.30513508140196 140.908 > 57 59 Pr 0.42605983674674 0.05104260772965 0.80513508140196 140.908 > 57 60 Pr 0.92605983674674 0.05104260772965 0.80513508140196 140.908 > 57 61 Pr 0.32394016325326 0.55104260772965 0.05513508140196 140.908 > 61 62 Pr 0.82394016325326 0.55104260772965 0.05513508140196 140.908 > 61 63 Pr 0.32394016325326 0.55104260772965 0.55513508140196 140.908 > 61 64 Pr 0.82394016325326 0.55104260772965 0.55513508140196 140.908 > 61 65 Te 0.46069574911435 0.75000000000000 0.11424905176071 127.600 > 65 66 Te 0.96069574911435 0.75000000000000 0.11424905176071 127.600 > 65 67 Te 0.46069574911435 0.75000000000000 0.61424905176071 127.600 > 65 68 Te 0.96069574911435 0.75000000000000 0.61424905176071 127.600 > 65 69 Te 0.03930425088565 0.25000000000000 0.38575094823929 127.600 > 69 70 Te 0.53930425088565 0.25000000000000 0.38575094823929 127.600 > 69 71 Te 0.03930425088565 0.25000000000000 0.88575094823929 127.600 > 69 72 Te 0.53930425088565 0.25000000000000 0.88575094823929 127.600 > 69 73 Te 0.28316539870692 0.42229219534468 0.18305789985340 127.600 > 73 74 Te 0.78316539870692 0.42229219534468 0.18305789985340 127.600 > 73 75 Te 0.28316539870692 0.42229219534468 0.68305789985340 127.600 > 73 76 Te 0.78316539870692 0.42229219534468 0.68305789985340 127.600 > 73 77 Te 0.03316539870692 0.07770780465532 0.06694210014660 127.600 > 77 78 Te 0.53316539870692 0.07770780465532 0.06694210014660 127.600 > 77 79 Te 0.03316539870692 0.07770780465532 0.56694210014660 127.600 > 77 80 Te 0.53316539870692 0.07770780465532 0.56694210014660 127.600 > 77 81 Te 0.21069574911435 0.75000000000000 0.13575094823928 127.600 > 81 82 Te 0.71069574911435 0.75000000000000 0.13575094823928 127.600 > 81 83 Te 0.21069574911435 0.75000000000000 0.63575094823929 127.600 > 81 84 Te 0.71069574911435 0.75000000000000 0.63575094823929 127.600 > 81 85 Te 0.28930425088565 0.25000000000000 0.36424905176071 127.600 > 85 86 Te 0.78930425088565 0.25000000000000 0.36424905176071 127.600 > 85 87 Te 0.28930425088565 0.25000000000000 0.86424905176071 127.600 > 85 88 Te 0.78930425088565 0.25000000000000 0.86424905176071 127.600 > 85 89 Te 0.28316539870692 0.07770780465532 0.18305789985340 127.600 > 89 90 Te 0.78316539870692 0.07770780465532 0.18305789985340 127.600 > 89 91 Te 0.28316539870692 0.07770780465532 0.68305789985340 127.600 > 89 92 Te 0.78316539870692 0.07770780465532 0.68305789985340 127.600 > 89 93 Te 0.21683460129308 0.57770780465532 0.31694210014660 127.600 > 93 94 Te 0.71683460129308 0.57770780465532 0.31694210014660 127.600 > 93 95 Te 0.21683460129308 0.57770780465532 0.81694210014660 127.600 > 93 96 Te 0.71683460129308 0.57770780465532 0.81694210014660 127.600 > 93 97 Te 0.46683460129308 0.92229219534468 0.43305789985340 127.600 > 97 98 Te 0.96683460129308 0.92229219534468 0.43305789985340 127.600 > 97 99 Te 0.46683460129308 0.92229219534468 0.93305789985340 127.600 > 97 100 Te 0.96683460129308 0.92229219534468 0.93305789985340 127.600 > 97 101 Te 0.46683460129308 0.57770780465532 0.43305789985340 127.600 > 101 102 Te 0.96683460129308 0.57770780465532 0.43305789985340 127.600 > 101 103 Te 0.46683460129308 0.57770780465532 0.93305789985340 127.600 > 101 104 Te 0.96683460129308 0.57770780465532 0.93305789985340 127.600 > 101 105 Te 0.03316539870692 0.42229219534468 0.06694210014660 127.600 > 105 106 Te 0.53316539870692 0.42229219534468 0.06694210014660 127.600 > 105 107 Te 0.03316539870692 0.42229219534468 0.56694210014660 127.600 > 105 108 Te 0.53316539870692 0.42229219534468 0.56694210014660 127.600 > 105 109 Te 0.21683460129308 0.92229219534468 0.31694210014660 127.600 > 109 110 Te 0.71683460129308 0.92229219534468 0.31694210014660 127.600 > 109 111 Te 0.21683460129308 0.92229219534468 0.81694210014660 127.600 > 109 112 Te 0.71683460129308 0.92229219534468 0.81694210014660 127.600 > 109 113 N 0.02630440424533 0.37818497971372 0.23297384408823 14.007 > 113 114 N 0.52630440424533 0.37818497971372 0.23297384408823 14.007 > 113 115 N 0.02630440424533 0.37818497971372 0.73297384408823 14.007 > 113 116 N 0.52630440424533 0.37818497971372 0.73297384408823 14.007 > 113 117 N 0.27630440424533 0.12181502028628 0.01702615591177 14.007 > 117 118 N 0.77630440424533 0.12181502028628 0.01702615591177 14.007 > 117 119 N 0.27630440424533 0.12181502028628 0.51702615591177 14.007 > 117 120 N 0.77630440424533 0.12181502028628 0.51702615591177 14.007 > 117 121 N 0.22369559575467 0.62181502028628 0.48297384408823 14.007 > 121 122 N 0.72369559575467 0.62181502028628 0.48297384408823 14.007 > 121 123 N 0.22369559575467 0.62181502028628 0.98297384408823 14.007 > 121 124 N 0.72369559575467 0.62181502028628 0.98297384408823 14.007 > 121 125 N 0.47369559575467 0.62181502028628 0.26702615591177 14.007 > 125 126 N 0.97369559575467 0.62181502028628 0.26702615591177 14.007 > 125 127 N 0.47369559575467 0.62181502028628 0.76702615591177 14.007 > 125 128 N 0.97369559575467 0.62181502028628 0.76702615591177 14.007 > 125 129 N 0.47369559575467 0.87818497971372 0.26702615591177 14.007 > 129 130 N 0.97369559575467 0.87818497971372 0.26702615591177 14.007 > 129 131 N 0.47369559575467 0.87818497971372 0.76702615591177 14.007 > 129 132 N 0.97369559575467 0.87818497971372 0.76702615591177 14.007 > 129 133 N 0.22369559575467 0.87818497971372 0.48297384408823 14.007 > 133 134 N 0.72369559575467 0.87818497971372 0.48297384408823 14.007 > 133 135 N 0.22369559575467 0.87818497971372 0.98297384408823 14.007 > 133 136 N 0.72369559575467 0.87818497971372 0.98297384408823 14.007 > 133 137 N 0.27630440424533 0.37818497971372 0.01702615591177 14.007 > 137 138 N 0.77630440424533 0.37818497971372 0.01702615591177 14.007 > 137 139 N 0.27630440424533 0.37818497971372 0.51702615591177 14.007 > 137 140 N 0.77630440424533 0.37818497971372 0.51702615591177 14.007 > 137 141 N 0.02630440424533 0.12181502028628 0.23297384408823 14.007 > 141 142 N 0.52630440424533 0.12181502028628 0.23297384408823 14.007 > 141 143 N 0.02630440424533 0.12181502028628 0.73297384408823 14.007 > 141 144 N 0.52630440424533 0.12181502028628 0.73297384408823 14.007 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.6562925 0.0000000 0.0000000 0.0000000 11.7233562 0.0000000 0.0000000 0.0000000 9.9398835 -------------------------- Born effective charges -------------------------- 1 Pr 3.3754014 -0.0051720 -0.4978894 -0.1311699 4.7242947 -0.0937600 -0.6771487 -0.2490214 4.4190071 2 Pr 3.3754014 -0.0051720 -0.4978894 -0.1311699 4.7242947 -0.0937600 -0.6771487 -0.2490214 4.4190071 3 Pr 3.0950928 0.0000000 0.7357210 0.0000000 5.3939191 -0.0000000 0.5030707 -0.0000000 3.2112522 4 Pr 4.8433171 0.0000000 -0.0307685 0.0000000 3.8412379 -0.0000000 -0.4499459 -0.0000000 3.4341091 5 Pr 4.8433171 0.0000000 0.0307685 0.0000000 3.8412379 -0.0000000 0.4499459 -0.0000000 3.4341091 6 Pr 3.0950928 0.0000000 -0.7357210 0.0000000 5.3939191 -0.0000000 -0.5030707 -0.0000000 3.2112522 7 Pr 3.3754014 0.0051720 -0.4978894 0.1311699 4.7242947 0.0937600 -0.6771487 0.2490214 4.4190071 8 Pr 4.8433171 0.0000000 -0.0307685 0.0000000 3.8412379 -0.0000000 -0.4499459 -0.0000000 3.4341091 9 Pr 4.8433171 0.0000000 0.0307685 0.0000000 3.8412379 -0.0000000 0.4499459 -0.0000000 3.4341091 10 Pr 3.0950928 0.0000000 -0.7357210 0.0000000 5.3939191 -0.0000000 -0.5030707 -0.0000000 3.2112522 11 Pr 3.3754014 -0.0051720 0.4978894 -0.1311699 4.7242947 0.0937600 0.6771487 0.2490214 4.4190071 12 Pr 3.3754014 0.0051720 0.4978894 0.1311699 4.7242947 -0.0937600 0.6771487 -0.2490214 4.4190071 13 Pr 3.3754014 0.0051720 0.4978894 0.1311699 4.7242947 -0.0937600 0.6771487 -0.2490214 4.4190071 14 Pr 3.0950928 0.0000000 0.7357210 0.0000000 5.3939191 -0.0000000 0.5030707 -0.0000000 3.2112522 15 Pr 3.3754014 0.0051720 -0.4978894 0.1311699 4.7242947 0.0937600 -0.6771487 0.2490214 4.4190071 16 Pr 3.3754014 -0.0051720 0.4978894 -0.1311699 4.7242947 0.0937600 0.6771487 0.2490214 4.4190071 17 Te -2.7709053 0.0000000 0.6664235 0.0000000 -2.7688680 -0.0000000 -0.1186986 -0.0000000 -2.7629865 18 Te -2.7709053 0.0000000 0.6664235 0.0000000 -2.7688680 -0.0000000 -0.1186986 -0.0000000 -2.7629865 19 Te -2.2692343 0.0061677 -0.1037564 0.2323711 -2.8817061 -0.1950047 -0.0328128 0.1204717 -2.4816854 20 Te -2.2692343 -0.0061677 0.1037564 -0.2323711 -2.8817061 -0.1950047 0.0328128 0.1204717 -2.4816854 21 Te -2.7709053 0.0000000 -0.6664235 0.0000000 -2.7688680 -0.0000000 0.1186986 -0.0000000 -2.7629865 22 Te -2.7709053 0.0000000 -0.6664235 0.0000000 -2.7688680 -0.0000000 0.1186986 -0.0000000 -2.7629865 23 Te -2.2692343 -0.0061677 -0.1037564 -0.2323711 -2.8817061 0.1950047 -0.0328128 -0.1204717 -2.4816854 24 Te -2.2692343 0.0061677 -0.1037564 0.2323711 -2.8817061 -0.1950047 -0.0328128 0.1204717 -2.4816854 25 Te -2.2692343 -0.0061677 0.1037564 -0.2323711 -2.8817061 -0.1950047 0.0328128 0.1204717 -2.4816854 26 Te -2.2692343 0.0061677 0.1037564 0.2323711 -2.8817061 0.1950047 0.0328128 -0.1204717 -2.4816854 27 Te -2.2692343 0.0061677 0.1037564 0.2323711 -2.8817061 0.1950047 0.0328128 -0.1204717 -2.4816854 28 Te -2.2692343 -0.0061677 -0.1037564 -0.2323711 -2.8817061 0.1950047 -0.0328128 -0.1204717 -2.4816854 29 N -3.6899195 0.2032426 -0.0702617 -0.1590441 -5.0757331 -0.3349335 0.0311628 0.1268609 -3.8785091 30 N -3.6899195 -0.2032426 0.0702617 0.1590441 -5.0757331 -0.3349335 -0.0311628 0.1268609 -3.8785091 31 N -3.6899195 0.2032426 0.0702617 -0.1590441 -5.0757331 0.3349335 -0.0311628 -0.1268609 -3.8785091 32 N -3.6899195 0.2032426 -0.0702617 -0.1590441 -5.0757331 -0.3349335 0.0311628 0.1268609 -3.8785091 33 N -3.6899195 -0.2032426 -0.0702617 0.1590441 -5.0757331 0.3349335 0.0311628 -0.1268609 -3.8785091 34 N -3.6899195 -0.2032426 0.0702617 0.1590441 -5.0757331 -0.3349335 -0.0311628 0.1268609 -3.8785091 35 N -3.6899195 0.2032426 0.0702617 -0.1590441 -5.0757331 0.3349335 -0.0311628 -0.1268609 -3.8785091 36 N -3.6899195 -0.2032426 -0.0702617 0.1590441 -5.0757331 0.3349335 0.0311628 -0.1268609 -3.8785091 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yxy) 0.00000002 (yxy) 0.00000002 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 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: 0.42, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 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 1.085 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.143 ( 0.000 0.000 0.000) 0.000 5.614 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.324 ( 0.000 0.000 0.000) 0.000 10.846 ( 0.000 0.000 0.000) 0.000 10.935 ( 0.000 0.000 0.000) 0.000 11.050 ( 0.000 0.000 0.000) 0.000 11.084 ( 0.000 0.000 0.000) 0.000 11.160 ( 0.000 0.000 0.000) 0.000 11.206 ( 0.000 0.000 0.000) 0.000 11.886 ( 0.000 0.000 0.000) 0.000 11.913 ( 0.000 0.000 0.000) 0.000 11.948 ( 0.000 0.000 0.000) 0.000 11.967 ( 0.000 0.000 0.000) 0.000 13.202 ( 0.000 0.000 0.000) 0.000 13.507 ( 0.000 0.000 0.000) 0.000 13.541 ( 0.000 0.000 0.000) 0.000 13.582 ( 0.000 0.000 0.000) 0.000 13.644 ( 0.000 0.000 0.000) 0.000 13.784 ( 0.000 0.000 0.000) 0.000 14.003 ( 0.000 0.000 0.000) 0.000 14.296 ( 0.000 0.000 0.000) 0.000 16.196 ( 0.000 0.000 0.000) 0.000 16.401 ( 0.000 0.000 0.000) 0.000 16.654 ( 0.000 0.000 0.000) 0.000 17.302 ( 0.000 0.000 0.000) 0.000 18.005 ( 0.000 0.000 0.000) 0.000 18.067 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 14.999 0.000 0.000) 14.999 0.362 ( 18.629 0.000 0.000) 18.629 0.723 ( 36.127 0.000 0.000) 36.127 1.104 ( 1.337 0.000 0.000) 1.337 1.234 ( -0.113 0.000 0.000) 0.113 1.389 ( 1.646 0.000 0.000) 1.646 1.397 ( 4.383 0.000 0.000) 4.383 1.439 ( 1.270 0.000 0.000) 1.270 1.548 ( 4.025 0.000 0.000) 4.025 1.640 ( 4.992 0.000 0.000) 4.992 1.651 ( -0.906 0.000 0.000) 0.906 1.734 ( 4.618 0.000 0.000) 4.618 1.755 ( -0.930 0.000 0.000) 0.930 1.767 ( 5.611 0.000 0.000) 5.611 1.825 ( -3.669 0.000 0.000) 3.669 1.876 ( -2.156 0.000 0.000) 2.156 1.887 ( -1.194 0.000 0.000) 1.194 2.076 ( -2.024 0.000 0.000) 2.024 2.146 ( 3.113 0.000 0.000) 3.113 2.254 ( 2.116 0.000 0.000) 2.116 2.284 ( 3.901 0.000 0.000) 3.901 2.336 ( -3.356 0.000 0.000) 3.356 2.339 ( -2.390 0.000 0.000) 2.390 2.379 ( -3.104 0.000 0.000) 3.104 2.444 ( 2.298 0.000 0.000) 2.298 2.451 ( -5.856 0.000 0.000) 5.856 2.521 ( -1.712 0.000 0.000) 1.712 2.526 ( -2.027 0.000 0.000) 2.027 2.541 ( 2.364 0.000 0.000) 2.364 2.572 ( -5.294 0.000 0.000) 5.294 2.577 ( 0.026 0.000 0.000) 0.026 2.644 ( -0.505 0.000 0.000) 0.505 2.716 ( 1.565 0.000 0.000) 1.565 2.766 ( 1.640 0.000 0.000) 1.640 2.795 ( 5.021 0.000 0.000) 5.021 2.802 ( -1.329 0.000 0.000) 1.329 2.818 ( -2.984 0.000 0.000) 2.984 2.840 ( 1.438 0.000 0.000) 1.438 2.843 ( 1.200 0.000 0.000) 1.200 2.862 ( -0.174 0.000 0.000) 0.174 2.907 ( -3.935 0.000 0.000) 3.935 2.934 ( -0.781 0.000 0.000) 0.781 2.941 ( 3.032 0.000 0.000) 3.032 3.066 ( 2.026 0.000 0.000) 2.026 3.083 ( 2.315 0.000 0.000) 2.315 3.088 ( 2.320 0.000 0.000) 2.320 3.125 ( -0.049 0.000 0.000) 0.049 3.143 ( -3.085 0.000 0.000) 3.085 3.164 ( 1.445 0.000 0.000) 1.445 3.166 ( -2.383 0.000 0.000) 2.383 3.260 ( -4.984 0.000 0.000) 4.984 3.277 ( 2.805 0.000 0.000) 2.805 3.279 ( 0.197 0.000 0.000) 0.197 3.313 ( -0.545 0.000 0.000) 0.545 3.429 ( 0.317 0.000 0.000) 0.317 3.439 ( -3.498 0.000 0.000) 3.498 3.457 ( 1.051 0.000 0.000) 1.051 3.543 ( 1.261 0.000 0.000) 1.261 3.563 ( 7.881 0.000 0.000) 7.881 3.575 ( -8.189 0.000 0.000) 8.189 3.643 ( -0.464 0.000 0.000) 0.464 3.689 ( -0.163 0.000 0.000) 0.163 3.764 ( 0.839 0.000 0.000) 0.839 3.791 ( -0.604 0.000 0.000) 0.604 3.864 ( -1.722 0.000 0.000) 1.722 4.032 ( 4.813 0.000 0.000) 4.813 4.128 ( -1.165 0.000 0.000) 1.165 4.182 ( 1.112 0.000 0.000) 1.112 4.217 ( -1.180 0.000 0.000) 1.180 4.301 ( 4.032 0.000 0.000) 4.032 4.358 ( 0.294 0.000 0.000) 0.294 4.410 ( 1.767 0.000 0.000) 1.767 4.751 ( -3.568 0.000 0.000) 3.568 4.763 ( -2.573 0.000 0.000) 2.573 4.771 ( -0.145 0.000 0.000) 0.145 4.864 ( 2.692 0.000 0.000) 2.692 5.102 ( -3.976 0.000 0.000) 3.976 5.109 ( -1.459 0.000 0.000) 1.459 5.610 ( -0.387 0.000 0.000) 0.387 5.625 ( -0.712 0.000 0.000) 0.712 5.711 ( 1.339 0.000 0.000) 1.339 5.949 ( -1.226 0.000 0.000) 1.226 6.126 ( 0.495 0.000 0.000) 0.495 6.310 ( -1.346 0.000 0.000) 1.346 10.853 ( 0.827 0.000 0.000) 0.827 10.936 ( 0.122 0.000 0.000) 0.122 11.032 ( -1.638 0.000 0.000) 1.638 11.063 ( -1.988 0.000 0.000) 1.988 11.166 ( 0.526 0.000 0.000) 0.526 11.204 ( -0.218 0.000 0.000) 0.218 11.884 ( -0.111 0.000 0.000) 0.111 11.910 ( -0.335 0.000 0.000) 0.335 12.005 ( 5.351 0.000 0.000) 5.351 12.025 ( 5.519 0.000 0.000) 5.519 13.196 ( -0.250 0.000 0.000) 0.250 13.461 ( 0.212 0.000 0.000) 0.212 13.594 ( 1.092 0.000 0.000) 1.092 13.755 ( 16.165 0.000 0.000) 16.165 13.795 ( 1.196 0.000 0.000) 1.196 13.994 ( -0.821 0.000 0.000) 0.821 14.056 ( -10.708 0.000 0.000) 10.708 15.197 ( -4.147 0.000 0.000) 4.147 16.174 ( -2.100 0.000 0.000) 2.100 16.353 ( -4.617 0.000 0.000) 4.617 16.663 ( 0.990 0.000 0.000) 0.990 17.232 ( -6.642 0.000 0.000) 6.642 18.026 ( 1.988 0.000 0.000) 1.988 18.088 ( 1.884 0.000 0.000) 1.884 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 13.664 0.000 0.000) 13.664 0.722 ( 18.322 0.000 0.000) 18.322 1.103 ( -2.196 0.000 0.000) 2.196 1.242 ( 1.083 0.000 0.000) 1.083 1.373 ( 28.962 0.000 0.000) 28.962 1.381 ( -1.541 0.000 0.000) 1.541 1.505 ( 6.117 0.000 0.000) 6.117 1.518 ( 5.151 0.000 0.000) 5.151 1.630 ( 3.536 0.000 0.000) 3.536 1.637 ( -0.508 0.000 0.000) 0.508 1.684 ( -8.920 0.000 0.000) 8.920 1.736 ( 1.145 0.000 0.000) 1.145 1.771 ( 6.737 0.000 0.000) 6.737 1.830 ( 3.387 0.000 0.000) 3.387 1.843 ( 1.094 0.000 0.000) 1.094 1.856 ( -1.906 0.000 0.000) 1.906 1.899 ( 4.845 0.000 0.000) 4.845 2.057 ( 0.637 0.000 0.000) 0.637 2.196 ( 2.053 0.000 0.000) 2.053 2.252 ( -3.841 0.000 0.000) 3.841 2.272 ( -5.406 0.000 0.000) 5.406 2.288 ( -5.408 0.000 0.000) 5.408 2.327 ( -2.075 0.000 0.000) 2.075 2.327 ( 2.801 0.000 0.000) 2.801 2.406 ( 4.907 0.000 0.000) 4.907 2.457 ( -3.298 0.000 0.000) 3.298 2.474 ( -3.109 0.000 0.000) 3.109 2.504 ( 2.113 0.000 0.000) 2.113 2.530 ( 2.043 0.000 0.000) 2.043 2.541 ( -2.577 0.000 0.000) 2.577 2.571 ( -0.862 0.000 0.000) 0.862 2.636 ( -0.079 0.000 0.000) 0.079 2.722 ( -0.176 0.000 0.000) 0.176 2.755 ( -3.093 0.000 0.000) 3.093 2.803 ( 1.211 0.000 0.000) 1.211 2.810 ( 1.775 0.000 0.000) 1.775 2.822 ( -4.642 0.000 0.000) 4.642 2.842 ( -2.081 0.000 0.000) 2.081 2.850 ( 1.337 0.000 0.000) 1.337 2.874 ( 1.603 0.000 0.000) 1.603 2.892 ( 2.611 0.000 0.000) 2.611 2.935 ( 1.042 0.000 0.000) 1.042 2.991 ( 1.424 0.000 0.000) 1.424 3.052 ( -3.403 0.000 0.000) 3.403 3.056 ( -2.651 0.000 0.000) 2.651 3.115 ( -1.788 0.000 0.000) 1.788 3.145 ( 3.705 0.000 0.000) 3.705 3.149 ( 1.323 0.000 0.000) 1.323 3.155 ( 4.194 0.000 0.000) 4.194 3.172 ( -3.476 0.000 0.000) 3.476 3.253 ( 4.622 0.000 0.000) 4.622 3.285 ( 0.598 0.000 0.000) 0.598 3.331 ( -1.240 0.000 0.000) 1.240 3.336 ( 3.186 0.000 0.000) 3.186 3.378 ( -0.194 0.000 0.000) 0.194 3.411 ( -5.541 0.000 0.000) 5.541 3.424 ( -0.938 0.000 0.000) 0.938 3.457 ( -0.254 0.000 0.000) 0.254 3.563 ( -0.198 0.000 0.000) 0.198 3.622 ( -1.924 0.000 0.000) 1.924 3.673 ( -1.662 0.000 0.000) 1.662 3.711 ( -5.727 0.000 0.000) 5.727 3.740 ( 9.868 0.000 0.000) 9.868 3.751 ( -1.779 0.000 0.000) 1.779 3.849 ( -2.252 0.000 0.000) 2.252 4.102 ( 2.427 0.000 0.000) 2.427 4.167 ( 5.342 0.000 0.000) 5.342 4.182 ( -1.778 0.000 0.000) 1.778 4.193 ( -1.213 0.000 0.000) 1.213 4.373 ( 2.671 0.000 0.000) 2.671 4.384 ( 3.081 0.000 0.000) 3.081 4.452 ( 2.083 0.000 0.000) 2.083 4.657 ( -5.855 0.000 0.000) 5.855 4.699 ( -3.929 0.000 0.000) 3.929 4.776 ( 0.892 0.000 0.000) 0.892 4.929 ( 3.573 0.000 0.000) 3.573 5.002 ( -5.863 0.000 0.000) 5.863 5.073 ( -2.028 0.000 0.000) 2.028 5.600 ( -0.539 0.000 0.000) 0.539 5.608 ( -0.937 0.000 0.000) 0.937 5.747 ( 2.347 0.000 0.000) 2.347 5.914 ( -2.364 0.000 0.000) 2.364 6.144 ( 1.344 0.000 0.000) 1.344 6.274 ( -2.271 0.000 0.000) 2.271 10.879 ( 1.686 0.000 0.000) 1.686 10.939 ( 0.091 0.000 0.000) 0.091 10.995 ( -1.873 0.000 0.000) 1.873 11.017 ( -2.471 0.000 0.000) 2.471 11.176 ( 0.420 0.000 0.000) 0.420 11.198 ( -0.410 0.000 0.000) 0.410 11.883 ( 0.036 0.000 0.000) 0.036 11.902 ( -0.412 0.000 0.000) 0.412 12.127 ( 6.407 0.000 0.000) 6.407 12.148 ( 6.145 0.000 0.000) 6.145 13.208 ( 1.901 0.000 0.000) 1.901 13.503 ( 3.529 0.000 0.000) 3.529 13.612 ( 0.171 0.000 0.000) 0.171 13.793 ( -14.936 0.000 0.000) 14.936 13.830 ( 2.398 0.000 0.000) 2.398 13.971 ( -1.538 0.000 0.000) 1.538 14.122 ( 20.570 0.000 0.000) 20.570 15.071 ( -9.038 0.000 0.000) 9.038 16.127 ( -2.254 0.000 0.000) 2.254 16.243 ( -6.038 0.000 0.000) 6.038 16.698 ( 2.755 0.000 0.000) 2.755 17.073 ( -9.014 0.000 0.000) 9.014 18.074 ( 2.703 0.000 0.000) 2.703 18.125 ( 1.560 0.000 0.000) 1.560 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 11.315 0.000 0.000) 11.315 1.007 ( -7.552 0.000 0.000) 7.552 1.070 ( 17.448 0.000 0.000) 17.448 1.278 ( 2.627 0.000 0.000) 2.627 1.336 ( -2.964 0.000 0.000) 2.964 1.391 ( -15.076 0.000 0.000) 15.076 1.607 ( 3.206 0.000 0.000) 3.206 1.610 ( 4.013 0.000 0.000) 4.013 1.633 ( -0.142 0.000 0.000) 0.142 1.660 ( -0.693 0.000 0.000) 0.693 1.765 ( 2.268 0.000 0.000) 2.268 1.814 ( -2.449 0.000 0.000) 2.449 1.869 ( 2.338 0.000 0.000) 2.338 1.873 ( 1.381 0.000 0.000) 1.381 1.880 ( 13.559 0.000 0.000) 13.559 1.934 ( 9.142 0.000 0.000) 9.142 1.955 ( 1.004 0.000 0.000) 1.004 2.102 ( 3.663 0.000 0.000) 3.663 2.114 ( -9.056 0.000 0.000) 9.056 2.183 ( -4.443 0.000 0.000) 4.443 2.194 ( 0.346 0.000 0.000) 0.346 2.248 ( 1.662 0.000 0.000) 1.662 2.334 ( 1.401 0.000 0.000) 1.401 2.384 ( -3.535 0.000 0.000) 3.535 2.397 ( 1.206 0.000 0.000) 1.206 2.400 ( -1.759 0.000 0.000) 1.759 2.463 ( -2.022 0.000 0.000) 2.022 2.506 ( -0.358 0.000 0.000) 0.358 2.547 ( 1.814 0.000 0.000) 1.814 2.558 ( 2.062 0.000 0.000) 2.062 2.565 ( 0.367 0.000 0.000) 0.367 2.666 ( 3.700 0.000 0.000) 3.700 2.669 ( -7.302 0.000 0.000) 7.302 2.720 ( -0.254 0.000 0.000) 0.254 2.730 ( -1.967 0.000 0.000) 1.967 2.754 ( -4.465 0.000 0.000) 4.465 2.863 ( 2.048 0.000 0.000) 2.048 2.871 ( 0.906 0.000 0.000) 0.906 2.878 ( 5.904 0.000 0.000) 5.904 2.892 ( -0.020 0.000 0.000) 0.020 2.905 ( -1.043 0.000 0.000) 1.043 2.977 ( 3.134 0.000 0.000) 3.134 2.980 ( -2.839 0.000 0.000) 2.839 3.012 ( -0.329 0.000 0.000) 0.329 3.022 ( -0.948 0.000 0.000) 0.948 3.061 ( -4.460 0.000 0.000) 4.460 3.127 ( -0.619 0.000 0.000) 0.619 3.152 ( -2.833 0.000 0.000) 2.833 3.215 ( 2.086 0.000 0.000) 2.086 3.225 ( -1.377 0.000 0.000) 1.377 3.236 ( 3.354 0.000 0.000) 3.354 3.279 ( -1.033 0.000 0.000) 1.033 3.317 ( 2.896 0.000 0.000) 2.896 3.377 ( -2.490 0.000 0.000) 2.490 3.415 ( 2.630 0.000 0.000) 2.630 3.442 ( -1.055 0.000 0.000) 1.055 3.449 ( 4.354 0.000 0.000) 4.354 3.454 ( 6.127 0.000 0.000) 6.127 3.539 ( -3.020 0.000 0.000) 3.020 3.561 ( -4.410 0.000 0.000) 4.410 3.620 ( -2.084 0.000 0.000) 2.084 3.634 ( -1.982 0.000 0.000) 1.982 3.723 ( -0.047 0.000 0.000) 0.047 3.772 ( -4.429 0.000 0.000) 4.429 3.934 ( 9.724 0.000 0.000) 9.724 4.099 ( -6.748 0.000 0.000) 6.748 4.147 ( 1.809 0.000 0.000) 1.809 4.172 ( -0.997 0.000 0.000) 0.997 4.284 ( 6.258 0.000 0.000) 6.258 4.380 ( -2.495 0.000 0.000) 2.495 4.480 ( 4.752 0.000 0.000) 4.752 4.492 ( 3.744 0.000 0.000) 3.744 4.546 ( -4.734 0.000 0.000) 4.734 4.608 ( -5.552 0.000 0.000) 5.552 4.813 ( 3.005 0.000 0.000) 3.005 4.892 ( -5.087 0.000 0.000) 5.087 4.991 ( 2.697 0.000 0.000) 2.697 5.035 ( -1.974 0.000 0.000) 1.974 5.592 ( -0.238 0.000 0.000) 0.238 5.593 ( -0.452 0.000 0.000) 0.452 5.800 ( 3.019 0.000 0.000) 3.019 5.860 ( -3.078 0.000 0.000) 3.078 6.179 ( 2.212 0.000 0.000) 2.212 6.226 ( -2.572 0.000 0.000) 2.572 10.912 ( 1.535 0.000 0.000) 1.535 10.934 ( -0.703 0.000 0.000) 0.703 10.971 ( -0.496 0.000 0.000) 0.496 10.978 ( -1.282 0.000 0.000) 1.282 11.183 ( 0.337 0.000 0.000) 0.337 11.190 ( -0.420 0.000 0.000) 0.420 11.887 ( 0.317 0.000 0.000) 0.317 11.894 ( -0.414 0.000 0.000) 0.414 12.225 ( 3.059 0.000 0.000) 3.059 12.234 ( 2.191 0.000 0.000) 2.191 13.291 ( 7.092 0.000 0.000) 7.092 13.486 ( -12.460 0.000 0.000) 12.460 13.576 ( 3.454 0.000 0.000) 3.454 13.627 ( -2.009 0.000 0.000) 2.009 13.883 ( 2.850 0.000 0.000) 2.850 13.934 ( -2.311 0.000 0.000) 2.311 14.515 ( 19.077 0.000 0.000) 19.077 14.843 ( -14.439 0.000 0.000) 14.439 16.103 ( 0.172 0.000 0.000) 0.172 16.142 ( -3.835 0.000 0.000) 3.835 16.776 ( 5.317 0.000 0.000) 5.317 16.905 ( -7.891 0.000 0.000) 7.891 18.121 ( 1.856 0.000 0.000) 1.856 18.140 ( -0.089 0.000 0.000) 0.089 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 0.000 16.397 0.000) 16.397 0.390 ( 0.000 18.209 0.000) 18.209 0.854 ( 0.000 34.442 0.000) 34.442 1.085 ( 0.000 -15.501 0.000) 15.501 1.146 ( 0.000 -13.294 0.000) 13.294 1.308 ( 0.000 9.130 0.000) 9.130 1.447 ( 0.000 9.409 0.000) 9.409 1.485 ( 0.000 7.740 0.000) 7.740 1.514 ( 0.000 -1.342 0.000) 1.342 1.528 ( 0.000 -2.895 0.000) 2.895 1.778 ( 0.000 1.723 0.000) 1.723 1.782 ( 0.000 4.292 0.000) 4.292 1.795 ( 0.000 3.344 0.000) 3.344 1.818 ( 0.000 8.125 0.000) 8.125 1.849 ( 0.000 2.662 0.000) 2.662 1.988 ( 0.000 2.517 0.000) 2.517 2.009 ( 0.000 7.288 0.000) 7.288 2.076 ( 0.000 -6.742 0.000) 6.742 2.078 ( 0.000 3.653 0.000) 3.653 2.098 ( 0.000 -0.174 0.000) 0.174 2.287 ( 0.000 -4.690 0.000) 4.690 2.290 ( 0.000 -10.896 0.000) 10.896 2.321 ( 0.000 -14.281 0.000) 14.281 2.343 ( 0.000 -4.621 0.000) 4.621 2.376 ( 0.000 3.815 0.000) 3.815 2.455 ( 0.000 -4.551 0.000) 4.551 2.464 ( 0.000 -0.266 0.000) 0.266 2.508 ( 0.000 0.749 0.000) 0.749 2.524 ( 0.000 -2.458 0.000) 2.458 2.617 ( 0.000 4.844 0.000) 4.844 2.627 ( 0.000 -9.036 0.000) 9.036 2.629 ( 0.000 -0.390 0.000) 0.390 2.716 ( 0.000 -0.491 0.000) 0.491 2.719 ( 0.000 -3.476 0.000) 3.476 2.739 ( 0.000 -0.955 0.000) 0.955 2.751 ( 0.000 3.849 0.000) 3.849 2.856 ( 0.000 -5.120 0.000) 5.120 2.864 ( 0.000 1.960 0.000) 1.960 2.885 ( 0.000 -2.672 0.000) 2.672 2.929 ( 0.000 -0.370 0.000) 0.370 2.938 ( 0.000 3.073 0.000) 3.073 2.975 ( 0.000 0.667 0.000) 0.667 2.993 ( 0.000 1.091 0.000) 1.091 3.008 ( 0.000 -2.755 0.000) 2.755 3.067 ( 0.000 -5.708 0.000) 5.708 3.143 ( 0.000 6.403 0.000) 6.403 3.159 ( 0.000 3.729 0.000) 3.729 3.180 ( 0.000 2.714 0.000) 2.714 3.195 ( 0.000 -3.886 0.000) 3.886 3.238 ( 0.000 0.067 0.000) 0.067 3.241 ( 0.000 3.267 0.000) 3.267 3.245 ( 0.000 1.410 0.000) 1.410 3.342 ( 0.000 2.206 0.000) 2.206 3.389 ( 0.000 -1.621 0.000) 1.621 3.405 ( 0.000 4.700 0.000) 4.700 3.448 ( 0.000 2.676 0.000) 2.676 3.465 ( 0.000 -1.252 0.000) 1.252 3.482 ( 0.000 0.698 0.000) 0.698 3.501 ( 0.000 5.871 0.000) 5.871 3.692 ( 0.000 1.843 0.000) 1.843 3.719 ( 0.000 0.195 0.000) 0.195 3.755 ( 0.000 4.487 0.000) 4.487 3.757 ( 0.000 -1.968 0.000) 1.968 3.782 ( 0.000 -0.495 0.000) 0.495 3.908 ( 0.000 -0.524 0.000) 0.524 3.909 ( 0.000 -5.631 0.000) 5.631 3.972 ( 0.000 -6.301 0.000) 6.301 4.069 ( 0.000 2.493 0.000) 2.493 4.155 ( 0.000 -7.854 0.000) 7.854 4.301 ( 0.000 4.709 0.000) 4.709 4.310 ( 0.000 -4.491 0.000) 4.491 4.326 ( 0.000 5.633 0.000) 5.633 4.589 ( 0.000 -9.007 0.000) 9.007 4.622 ( 0.000 -12.198 0.000) 12.198 4.793 ( 0.000 0.634 0.000) 0.634 4.844 ( 0.000 -0.448 0.000) 0.448 5.242 ( 0.000 8.769 0.000) 8.769 5.330 ( 0.000 10.613 0.000) 10.613 5.561 ( 0.000 -4.609 0.000) 4.609 5.600 ( 0.000 -2.518 0.000) 2.518 5.781 ( 0.000 6.596 0.000) 6.596 6.020 ( 0.000 4.922 0.000) 4.922 6.071 ( 0.000 -4.568 0.000) 4.568 6.270 ( 0.000 -4.634 0.000) 4.634 10.944 ( 0.000 8.480 0.000) 8.480 11.027 ( 0.000 7.131 0.000) 7.131 11.135 ( 0.000 8.611 0.000) 8.611 11.137 ( 0.000 5.170 0.000) 5.170 11.243 ( 0.000 0.423 0.000) 0.423 11.269 ( 0.000 -4.339 0.000) 4.339 11.667 ( 0.000 -15.667 0.000) 15.667 11.750 ( 0.000 -13.407 0.000) 13.407 12.151 ( 0.000 18.871 0.000) 18.871 12.692 ( 0.000 18.626 0.000) 18.626 13.063 ( 0.000 -13.049 0.000) 13.049 13.509 ( 0.000 0.207 0.000) 0.207 13.510 ( 0.000 -12.584 0.000) 12.584 13.532 ( 0.000 -0.674 0.000) 0.674 13.659 ( 0.000 6.992 0.000) 6.992 14.140 ( 0.000 -12.374 0.000) 12.374 14.228 ( 0.000 19.983 0.000) 19.983 15.580 ( 0.000 -37.328 0.000) 37.328 15.621 ( 0.000 10.210 0.000) 10.210 16.235 ( 0.000 -13.416 0.000) 13.416 17.147 ( 0.000 26.412 0.000) 26.412 17.475 ( 0.000 13.457 0.000) 13.457 17.912 ( 0.000 -8.775 0.000) 8.775 17.991 ( 0.000 -7.018 0.000) 7.018 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 11.959 12.775 0.000) 17.499 0.661 ( 19.662 10.707 0.000) 22.389 0.981 ( 14.742 25.786 0.000) 29.703 1.135 ( 5.466 -9.487 0.000) 10.949 1.174 ( 2.716 -12.921 0.000) 13.203 1.317 ( 0.738 11.212 0.000) 11.237 1.456 ( -0.897 4.303 0.000) 4.395 1.473 ( 2.756 5.765 0.000) 6.390 1.573 ( 3.826 1.700 0.000) 4.187 1.587 ( 5.488 -0.714 0.000) 5.534 1.751 ( -2.566 1.213 0.000) 2.839 1.774 ( 0.821 5.039 0.000) 5.106 1.789 ( -2.101 4.007 0.000) 4.524 1.839 ( 1.764 1.739 0.000) 2.477 1.874 ( 0.822 6.163 0.000) 6.217 1.966 ( -3.313 7.633 0.000) 8.321 2.001 ( -0.451 7.316 0.000) 7.329 2.014 ( 1.170 -2.862 0.000) 3.092 2.089 ( 1.827 -8.382 0.000) 8.579 2.199 ( 5.296 2.767 0.000) 5.976 2.251 ( -2.962 -5.175 0.000) 5.963 2.264 ( -3.325 -5.942 0.000) 6.809 2.326 ( 0.091 -10.963 0.000) 10.963 2.348 ( 2.057 -8.777 0.000) 9.015 2.406 ( 1.931 2.348 0.000) 3.040 2.434 ( -3.160 2.362 0.000) 3.945 2.478 ( 0.996 -4.583 0.000) 4.690 2.494 ( -2.849 -3.442 0.000) 4.468 2.502 ( 0.302 -1.136 0.000) 1.176 2.612 ( -0.719 -1.606 0.000) 1.760 2.613 ( -0.371 4.623 0.000) 4.638 2.626 ( -0.867 -5.298 0.000) 5.369 2.692 ( -1.435 0.280 0.000) 1.462 2.693 ( -1.975 -3.103 0.000) 3.678 2.742 ( -0.190 -2.914 0.000) 2.920 2.805 ( 3.332 2.648 0.000) 4.256 2.843 ( -1.542 -4.088 0.000) 4.370 2.860 ( 0.038 2.374 0.000) 2.375 2.877 ( -3.031 3.276 0.000) 4.463 2.917 ( -1.722 2.389 0.000) 2.945 2.928 ( 0.336 -1.873 0.000) 1.903 2.969 ( -0.886 5.081 0.000) 5.158 2.983 ( 0.811 0.825 0.000) 1.157 3.047 ( 3.583 0.283 0.000) 3.595 3.061 ( -0.374 -5.573 0.000) 5.585 3.067 ( -2.026 1.364 0.000) 2.443 3.161 ( 0.358 3.846 0.000) 3.863 3.176 ( -0.255 -2.062 0.000) 2.078 3.179 ( -1.799 1.155 0.000) 2.138 3.198 ( -2.785 3.128 0.000) 4.189 3.239 ( -0.062 2.586 0.000) 2.587 3.289 ( 3.750 0.603 0.000) 3.798 3.310 ( -4.392 0.810 0.000) 4.466 3.328 ( -0.442 2.159 0.000) 2.204 3.396 ( -2.979 -0.479 0.000) 3.018 3.444 ( 0.608 0.462 0.000) 0.763 3.469 ( -1.997 0.969 0.000) 2.219 3.533 ( 3.677 -1.319 0.000) 3.907 3.560 ( 4.187 2.374 0.000) 4.814 3.632 ( -4.453 4.422 0.000) 6.275 3.702 ( -2.418 1.742 0.000) 2.981 3.711 ( 0.673 0.953 0.000) 1.167 3.758 ( -1.293 -2.371 0.000) 2.700 3.789 ( 1.417 3.312 0.000) 3.602 3.833 ( -4.654 -3.695 0.000) 5.942 3.970 ( 4.277 -2.774 0.000) 5.098 4.032 ( 4.659 -3.194 0.000) 5.649 4.179 ( 1.854 -7.308 0.000) 7.540 4.199 ( 4.983 -3.776 0.000) 6.252 4.302 ( 0.335 3.469 0.000) 3.485 4.321 ( 1.561 -1.170 0.000) 1.951 4.362 ( 3.272 1.271 0.000) 3.510 4.575 ( -1.476 -8.771 0.000) 8.895 4.641 ( 1.575 -11.924 0.000) 12.028 4.768 ( -2.455 0.643 0.000) 2.538 4.816 ( -2.678 -0.476 0.000) 2.720 5.236 ( -0.547 9.153 0.000) 9.170 5.305 ( -2.166 11.089 0.000) 11.299 5.558 ( -0.241 -4.522 0.000) 4.528 5.594 ( -0.622 -2.829 0.000) 2.897 5.787 ( 0.718 6.271 0.000) 6.312 6.007 ( -1.324 4.854 0.000) 5.031 6.071 ( 0.154 -4.655 0.000) 4.658 6.256 ( -1.387 -4.659 0.000) 4.860 10.952 ( 0.800 8.398 0.000) 8.436 11.026 ( -0.114 6.787 0.000) 6.788 11.119 ( -1.598 5.019 0.000) 5.267 11.122 ( -1.285 9.059 0.000) 9.149 11.235 ( -0.714 0.251 0.000) 0.757 11.248 ( -1.599 -0.867 0.000) 1.819 11.676 ( 0.879 -15.484 0.000) 15.509 11.748 ( -0.300 -13.517 0.000) 13.520 12.198 ( 4.548 18.082 0.000) 18.645 12.515 ( -8.769 28.576 0.000) 29.891 13.068 ( 0.608 -12.179 0.000) 12.195 13.495 ( 2.004 3.175 0.000) 3.755 13.561 ( 0.961 -13.939 0.000) 13.972 13.701 ( 13.279 -4.527 0.000) 14.030 13.722 ( 3.078 3.259 0.000) 4.483 14.116 ( -1.588 -3.516 0.000) 3.858 14.221 ( -0.596 20.067 0.000) 20.075 15.324 ( -19.814 14.576 0.000) 24.598 15.569 ( -0.904 -37.028 0.000) 37.039 16.154 ( -8.364 -16.695 0.000) 18.673 17.150 ( 0.364 26.588 0.000) 26.591 17.436 ( -3.758 15.442 0.000) 15.893 17.929 ( 1.696 -9.048 0.000) 9.206 18.004 ( 1.248 -7.647 0.000) 7.748 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 15.155 6.723 0.000) 16.579 0.926 ( 10.233 19.996 0.000) 22.462 1.237 ( 5.033 -1.193 0.000) 5.172 1.240 ( 3.712 -10.198 0.000) 10.853 1.322 ( -0.744 15.461 0.000) 15.479 1.403 ( 20.150 3.326 0.000) 20.422 1.473 ( 2.801 -0.628 0.000) 2.870 1.546 ( 4.364 2.393 0.000) 4.977 1.622 ( 0.870 1.242 0.000) 1.517 1.663 ( -1.845 -0.516 0.000) 1.916 1.736 ( 3.727 3.933 0.000) 5.419 1.738 ( -1.955 6.314 0.000) 6.610 1.788 ( 0.060 2.158 0.000) 2.159 1.859 ( -2.201 4.365 0.000) 4.888 1.861 ( 3.767 -0.474 0.000) 3.797 1.958 ( 1.946 4.931 0.000) 5.301 1.999 ( 0.334 5.516 0.000) 5.526 2.076 ( 3.801 0.255 0.000) 3.809 2.107 ( -1.935 -8.145 0.000) 8.372 2.198 ( -2.287 -2.671 0.000) 3.517 2.202 ( -2.035 -3.013 0.000) 3.636 2.295 ( 4.295 1.573 0.000) 4.574 2.332 ( 1.180 -5.301 0.000) 5.430 2.353 ( -3.795 1.486 0.000) 4.076 2.407 ( -3.502 -2.119 0.000) 4.093 2.414 ( 4.671 -8.940 0.000) 10.087 2.448 ( 0.552 -2.315 0.000) 2.380 2.462 ( -2.759 -1.945 0.000) 3.376 2.496 ( -3.042 0.127 0.000) 3.044 2.589 ( -2.344 2.567 0.000) 3.477 2.593 ( 1.083 -0.426 0.000) 1.163 2.653 ( -1.993 -2.809 0.000) 3.445 2.653 ( 4.010 -2.592 0.000) 4.775 2.685 ( 0.408 3.353 0.000) 3.378 2.741 ( 0.047 -4.484 0.000) 4.484 2.785 ( -4.581 -4.310 0.000) 6.290 2.825 ( -1.407 2.573 0.000) 2.932 2.832 ( -0.983 2.311 0.000) 2.511 2.868 ( -0.088 3.429 0.000) 3.430 2.876 ( -1.898 1.051 0.000) 2.169 2.947 ( -2.330 3.150 0.000) 3.918 2.966 ( 3.467 -2.193 0.000) 4.102 2.972 ( -1.295 -1.917 0.000) 2.313 3.060 ( 0.467 -1.823 0.000) 1.882 3.062 ( 0.207 -4.148 0.000) 4.154 3.102 ( 2.001 2.975 0.000) 3.585 3.147 ( -1.359 -1.250 0.000) 1.846 3.167 ( 0.849 1.144 0.000) 1.425 3.194 ( 1.838 1.223 0.000) 2.207 3.218 ( 3.097 1.599 0.000) 3.485 3.238 ( 0.369 0.027 0.000) 0.370 3.255 ( -0.611 3.747 0.000) 3.796 3.309 ( -3.335 1.469 0.000) 3.644 3.345 ( 0.302 -2.608 0.000) 2.625 3.366 ( -1.096 2.134 0.000) 2.399 3.405 ( 0.338 0.246 0.000) 0.418 3.426 ( -1.568 -0.434 0.000) 1.627 3.532 ( -2.319 3.865 0.000) 4.507 3.622 ( 1.150 0.193 0.000) 1.166 3.624 ( 1.946 -1.766 0.000) 2.628 3.653 ( -3.307 -1.886 0.000) 3.807 3.707 ( -3.555 4.139 0.000) 5.456 3.737 ( 1.436 1.733 0.000) 2.251 3.775 ( -1.501 -3.806 0.000) 4.091 3.816 ( 2.710 3.985 0.000) 4.819 4.065 ( 5.211 -1.193 0.000) 5.346 4.120 ( 3.128 -3.285 0.000) 4.536 4.199 ( 0.018 -3.225 0.000) 3.225 4.222 ( -0.248 0.423 0.000) 0.490 4.323 ( 1.607 -1.641 0.000) 2.297 4.370 ( 3.005 -3.192 0.000) 4.384 4.425 ( 2.905 0.623 0.000) 2.971 4.530 ( -3.195 -7.892 0.000) 8.514 4.665 ( 0.666 -11.125 0.000) 11.145 4.705 ( -3.932 0.592 0.000) 3.977 4.752 ( -3.561 -1.330 0.000) 3.801 5.226 ( -0.403 10.081 0.000) 10.089 5.262 ( -1.871 11.896 0.000) 12.042 5.553 ( -0.212 -4.220 0.000) 4.225 5.578 ( -0.934 -3.068 0.000) 3.207 5.810 ( 1.714 5.481 0.000) 5.743 5.969 ( -2.487 4.720 0.000) 5.335 6.084 ( 1.240 -5.014 0.000) 5.165 6.219 ( -2.370 -4.757 0.000) 5.315 10.975 ( 1.483 7.909 0.000) 8.046 11.022 ( -0.310 5.843 0.000) 5.851 11.084 ( -1.856 6.009 0.000) 6.289 11.092 ( -1.573 10.024 0.000) 10.146 11.219 ( -0.821 -0.103 0.000) 0.827 11.221 ( -1.059 0.861 0.000) 1.365 11.695 ( 0.927 -14.973 0.000) 15.002 11.739 ( -0.626 -13.760 0.000) 13.774 12.306 ( 5.870 16.545 0.000) 17.555 12.441 ( -0.436 23.866 0.000) 23.870 13.093 ( 2.198 -10.927 0.000) 11.146 13.497 ( -7.638 -18.001 0.000) 19.554 13.571 ( 5.098 6.399 0.000) 8.181 13.743 ( 0.262 8.803 0.000) 8.806 14.005 ( 16.332 -9.435 0.000) 18.861 14.104 ( 0.427 9.609 0.000) 9.618 14.214 ( 0.696 20.679 0.000) 20.690 14.998 ( -14.662 2.374 0.000) 14.853 15.559 ( 0.368 -35.871 0.000) 35.873 15.946 ( -11.773 -23.044 0.000) 25.877 17.164 ( 1.173 26.698 0.000) 26.724 17.348 ( -4.820 19.571 0.000) 20.156 17.971 ( 2.366 -9.632 0.000) 9.918 18.028 ( 0.954 -8.896 0.000) 8.947 ======================= Grid point 10 (8/36) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 13.536 2.647 0.000) 13.792 1.107 ( 8.312 19.066 0.000) 20.799 1.263 ( -4.505 15.222 0.000) 15.874 1.275 ( -1.446 0.101 0.000) 1.450 1.312 ( 2.800 0.078 0.000) 2.801 1.419 ( -9.191 2.674 0.000) 9.572 1.552 ( 3.565 -4.013 0.000) 5.368 1.607 ( -2.417 -2.427 0.000) 3.425 1.629 ( 3.636 1.531 0.000) 3.945 1.686 ( -1.459 2.279 0.000) 2.706 1.762 ( 1.416 3.688 0.000) 3.951 1.807 ( -2.569 3.119 0.000) 4.040 1.843 ( 8.660 0.191 0.000) 8.662 1.856 ( 3.744 -1.298 0.000) 3.963 1.967 ( 5.304 1.076 0.000) 5.412 2.017 ( 2.711 2.869 0.000) 3.948 2.026 ( 5.120 -0.912 0.000) 5.200 2.046 ( -3.004 -3.563 0.000) 4.661 2.091 ( -2.008 3.964 0.000) 4.444 2.132 ( -4.913 -1.259 0.000) 5.072 2.220 ( 3.473 -2.902 0.000) 4.526 2.281 ( -3.255 3.775 0.000) 4.984 2.341 ( -2.190 -5.627 0.000) 6.038 2.347 ( 1.075 0.407 0.000) 1.149 2.358 ( -0.262 4.592 0.000) 4.600 2.376 ( -5.260 -2.020 0.000) 5.635 2.468 ( 2.274 -5.928 0.000) 6.349 2.503 ( 4.644 -3.710 0.000) 5.945 2.505 ( 1.422 -4.618 0.000) 4.832 2.564 ( 2.392 5.182 0.000) 5.708 2.612 ( -3.634 -3.986 0.000) 5.394 2.640 ( -0.373 -0.094 0.000) 0.385 2.648 ( 0.265 2.940 0.000) 2.952 2.672 ( -3.154 -5.481 0.000) 6.324 2.734 ( -2.014 -3.440 0.000) 3.986 2.746 ( -1.552 0.540 0.000) 1.644 2.779 ( 0.481 -1.484 0.000) 1.560 2.825 ( -2.425 0.804 0.000) 2.555 2.855 ( 4.137 -1.812 0.000) 4.516 2.873 ( 0.036 0.854 0.000) 0.855 2.909 ( 0.158 1.152 0.000) 1.163 2.964 ( -0.512 -1.373 0.000) 1.465 3.032 ( 1.828 0.321 0.000) 1.856 3.061 ( -0.916 -0.980 0.000) 1.342 3.076 ( 1.286 1.729 0.000) 2.155 3.103 ( -2.265 4.770 0.000) 5.280 3.117 ( -0.237 -0.487 0.000) 0.542 3.168 ( -5.872 2.369 0.000) 6.332 3.210 ( 2.032 0.671 0.000) 2.140 3.232 ( 2.235 -1.555 0.000) 2.723 3.234 ( -0.610 0.747 0.000) 0.965 3.262 ( -0.168 -1.476 0.000) 1.486 3.287 ( 2.941 2.492 0.000) 3.855 3.338 ( -1.692 -0.361 0.000) 1.730 3.388 ( 2.023 -1.216 0.000) 2.360 3.405 ( -0.499 -0.889 0.000) 1.020 3.451 ( 3.265 -1.259 0.000) 3.499 3.534 ( 2.425 1.516 0.000) 2.860 3.552 ( -6.270 -2.503 0.000) 6.751 3.592 ( -2.951 -2.048 0.000) 3.592 3.651 ( 1.925 0.819 0.000) 2.092 3.689 ( -0.224 6.598 0.000) 6.602 3.734 ( -2.050 0.964 0.000) 2.265 3.736 ( -1.006 4.698 0.000) 4.805 3.928 ( 7.754 -0.070 0.000) 7.754 4.074 ( -6.300 -2.151 0.000) 6.657 4.151 ( 3.024 -0.386 0.000) 3.048 4.188 ( -1.059 -0.590 0.000) 1.212 4.284 ( 5.106 0.003 0.000) 5.106 4.344 ( -0.207 -3.033 0.000) 3.040 4.410 ( 1.082 -6.912 0.000) 6.996 4.454 ( -3.994 -6.844 0.000) 7.925 4.503 ( 5.498 1.548 0.000) 5.712 4.615 ( -5.397 0.609 0.000) 5.432 4.671 ( 0.342 -8.584 0.000) 8.591 4.693 ( -2.134 -4.477 0.000) 4.959 5.225 ( 0.295 11.103 0.000) 11.106 5.236 ( -0.902 11.879 0.000) 11.913 5.552 ( 0.182 -3.710 0.000) 3.715 5.561 ( -0.696 -3.257 0.000) 3.330 5.855 ( 2.784 4.864 0.000) 5.604 5.914 ( -3.112 4.666 0.000) 5.609 6.119 ( 2.298 -5.104 0.000) 5.597 6.168 ( -2.713 -4.943 0.000) 5.639 11.002 ( 1.071 6.445 0.000) 6.534 11.015 ( -0.410 5.265 0.000) 5.280 11.058 ( -0.516 8.307 0.000) 8.323 11.066 ( -1.069 10.190 0.000) 10.246 11.207 ( -0.333 -0.108 0.000) 0.350 11.208 ( -0.365 0.408 0.000) 0.547 11.711 ( 0.752 -14.467 0.000) 14.486 11.725 ( -0.722 -14.113 0.000) 14.132 12.403 ( 3.657 16.116 0.000) 16.526 12.441 ( -0.469 18.323 0.000) 18.329 13.167 ( 5.775 -11.336 0.000) 12.722 13.317 ( -9.351 -14.536 0.000) 17.284 13.668 ( 4.429 8.954 0.000) 9.989 13.731 ( -1.847 10.181 0.000) 10.347 14.127 ( 1.598 13.561 0.000) 13.655 14.151 ( -0.276 10.889 0.000) 10.892 14.399 ( 16.582 -2.205 0.000) 16.728 14.713 ( -15.290 -4.523 0.000) 15.945 15.602 ( 4.395 -33.270 0.000) 33.559 15.735 ( -9.267 -28.949 0.000) 30.396 17.199 ( 2.485 25.858 0.000) 25.978 17.261 ( -3.943 23.438 0.000) 23.768 18.013 ( 1.763 -10.023 0.000) 10.177 18.034 ( -0.390 -9.805 0.000) 9.813 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.000 -17.734 0.000) 17.734 0.702 ( 0.000 17.734 0.000) 17.734 0.779 ( 0.000 -18.108 0.000) 18.108 0.779 ( 0.000 18.108 0.000) 18.108 1.381 ( 0.000 -12.188 0.000) 12.188 1.381 ( 0.000 12.188 0.000) 12.188 1.462 ( 0.000 -4.139 0.000) 4.139 1.462 ( 0.000 4.139 0.000) 4.139 1.733 ( 0.000 -9.459 0.000) 9.459 1.733 ( 0.000 9.459 0.000) 9.459 1.778 ( 0.000 -15.991 0.000) 15.991 1.778 ( 0.000 15.991 0.000) 15.991 1.828 ( 0.000 -0.483 0.000) 0.483 1.828 ( 0.000 0.483 0.000) 0.483 1.978 ( 0.000 -7.361 0.000) 7.361 1.978 ( 0.000 7.361 0.000) 7.361 2.010 ( 0.000 -6.118 0.000) 6.118 2.010 ( 0.000 6.118 0.000) 6.118 2.072 ( 0.000 -1.902 0.000) 1.902 2.072 ( 0.000 1.902 0.000) 1.902 2.179 ( 0.000 -2.511 0.000) 2.511 2.179 ( 0.000 2.511 0.000) 2.511 2.313 ( 0.000 -6.728 0.000) 6.728 2.313 ( 0.000 6.728 0.000) 6.728 2.321 ( 0.000 -10.752 0.000) 10.752 2.321 ( 0.000 10.752 0.000) 10.752 2.414 ( 0.000 -1.230 0.000) 1.230 2.414 ( 0.000 1.230 0.000) 1.230 2.602 ( 0.000 -1.594 0.000) 1.594 2.602 ( 0.000 1.594 0.000) 1.594 2.635 ( 0.000 -6.382 0.000) 6.382 2.635 ( 0.000 6.382 0.000) 6.382 2.694 ( 0.000 -0.629 0.000) 0.629 2.694 ( 0.000 0.629 0.000) 0.629 2.744 ( 0.000 -3.872 0.000) 3.872 2.744 ( 0.000 3.872 0.000) 3.872 2.816 ( 0.000 -2.406 0.000) 2.406 2.816 ( 0.000 2.406 0.000) 2.406 2.942 ( 0.000 -4.611 0.000) 4.611 2.942 ( 0.000 4.611 0.000) 4.611 2.945 ( 0.000 -2.139 0.000) 2.139 2.945 ( 0.000 2.139 0.000) 2.139 2.988 ( 0.000 -0.743 0.000) 0.743 2.988 ( 0.000 0.743 0.000) 0.743 3.066 ( 0.000 -6.315 0.000) 6.315 3.066 ( 0.000 6.315 0.000) 6.315 3.198 ( 0.000 -0.285 0.000) 0.285 3.198 ( 0.000 0.285 0.000) 0.285 3.252 ( 0.000 -0.830 0.000) 0.830 3.252 ( 0.000 0.830 0.000) 0.830 3.271 ( 0.000 -3.287 0.000) 3.287 3.271 ( 0.000 3.287 0.000) 3.287 3.412 ( 0.000 -4.530 0.000) 4.530 3.412 ( 0.000 4.530 0.000) 4.530 3.416 ( 0.000 -3.368 0.000) 3.368 3.416 ( 0.000 3.368 0.000) 3.368 3.486 ( 0.000 -0.504 0.000) 0.504 3.486 ( 0.000 0.504 0.000) 0.504 3.673 ( 0.000 -7.693 0.000) 7.693 3.673 ( 0.000 7.693 0.000) 7.693 3.720 ( 0.000 -0.393 0.000) 0.393 3.720 ( 0.000 0.393 0.000) 0.393 3.779 ( 0.000 -2.592 0.000) 2.592 3.779 ( 0.000 2.592 0.000) 2.592 3.904 ( 0.000 -1.142 0.000) 1.142 3.904 ( 0.000 1.142 0.000) 1.142 3.935 ( 0.000 -11.170 0.000) 11.170 3.935 ( 0.000 11.170 0.000) 11.170 4.172 ( 0.000 -6.675 0.000) 6.675 4.172 ( 0.000 6.675 0.000) 6.675 4.424 ( 0.000 -6.570 0.000) 6.570 4.424 ( 0.000 6.570 0.000) 6.570 4.438 ( 0.000 -5.609 0.000) 5.609 4.438 ( 0.000 5.609 0.000) 5.609 4.816 ( 0.000 -1.472 0.000) 1.472 4.816 ( 0.000 1.472 0.000) 1.472 5.427 ( 0.000 -7.739 0.000) 7.739 5.427 ( 0.000 7.739 0.000) 7.739 5.511 ( 0.000 -6.131 0.000) 6.131 5.511 ( 0.000 6.131 0.000) 6.131 5.939 ( 0.000 -7.392 0.000) 7.392 5.939 ( 0.000 7.392 0.000) 7.392 6.147 ( 0.000 -6.380 0.000) 6.380 6.147 ( 0.000 6.380 0.000) 6.380 11.139 ( 0.000 -7.888 0.000) 7.888 11.139 ( 0.000 7.888 0.000) 7.888 11.175 ( 0.000 -5.947 0.000) 5.947 11.175 ( 0.000 5.947 0.000) 5.947 11.333 ( 0.000 -13.605 0.000) 13.605 11.333 ( 0.000 13.605 0.000) 13.605 11.416 ( 0.000 -16.075 0.000) 16.075 11.416 ( 0.000 16.075 0.000) 16.075 12.654 ( 0.000 -24.022 0.000) 24.022 12.654 ( 0.000 24.022 0.000) 24.022 13.133 ( 0.000 -20.965 0.000) 20.965 13.133 ( 0.000 20.965 0.000) 20.965 13.517 ( 0.000 -0.616 0.000) 0.616 13.517 ( 0.000 0.616 0.000) 0.616 13.866 ( 0.000 -11.872 0.000) 11.872 13.866 ( 0.000 11.872 0.000) 11.872 14.807 ( 0.000 -32.970 0.000) 32.970 14.807 ( 0.000 32.970 0.000) 32.970 15.908 ( 0.000 -15.595 0.000) 15.595 15.908 ( 0.000 15.595 0.000) 15.595 17.626 ( 0.000 -17.959 0.000) 17.959 17.626 ( 0.000 17.959 0.000) 17.959 17.774 ( 0.000 -12.907 0.000) 12.907 17.774 ( 0.000 12.907 0.000) 12.907 ======================= Grid point 16 (10/36) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 5.950 -15.965 0.000) 17.038 0.840 ( 5.950 15.965 0.000) 17.038 0.877 ( 14.927 -11.340 0.000) 18.746 0.877 ( 14.927 11.340 0.000) 18.746 1.413 ( 3.005 -9.273 0.000) 9.748 1.413 ( 3.005 9.273 0.000) 9.748 1.488 ( 2.495 -3.691 0.000) 4.455 1.488 ( 2.495 3.691 0.000) 4.455 1.737 ( 0.786 -4.921 0.000) 4.984 1.737 ( 0.786 4.921 0.000) 4.984 1.794 ( 1.274 -15.132 0.000) 15.186 1.794 ( 1.274 15.132 0.000) 15.186 1.849 ( 0.778 -2.902 0.000) 3.004 1.849 ( 0.778 2.902 0.000) 3.004 1.967 ( -1.095 -4.651 0.000) 4.778 1.967 ( -1.095 4.651 0.000) 4.778 2.022 ( 2.031 -7.331 0.000) 7.607 2.022 ( 2.031 7.331 0.000) 7.607 2.066 ( -0.013 -2.683 0.000) 2.683 2.066 ( -0.013 2.683 0.000) 2.683 2.145 ( -2.523 -8.011 0.000) 8.399 2.145 ( -2.523 8.011 0.000) 8.399 2.303 ( -1.987 -8.991 0.000) 9.208 2.303 ( -1.987 8.991 0.000) 9.208 2.347 ( 2.912 -6.820 0.000) 7.416 2.347 ( 2.912 6.820 0.000) 7.416 2.425 ( 0.479 -0.404 0.000) 0.626 2.425 ( 0.479 0.404 0.000) 0.626 2.587 ( -1.246 -3.967 0.000) 4.158 2.587 ( -1.246 3.967 0.000) 4.158 2.628 ( 0.335 -4.670 0.000) 4.682 2.628 ( 0.335 4.670 0.000) 4.682 2.678 ( -1.487 -1.981 0.000) 2.477 2.678 ( -1.487 1.981 0.000) 2.477 2.741 ( -0.936 -4.747 0.000) 4.839 2.741 ( -0.936 4.747 0.000) 4.839 2.853 ( 2.380 -1.275 0.000) 2.700 2.853 ( 2.380 1.275 0.000) 2.700 2.939 ( -0.297 -4.103 0.000) 4.114 2.939 ( -0.297 4.103 0.000) 4.114 2.951 ( 0.765 -3.044 0.000) 3.139 2.951 ( 0.765 3.044 0.000) 3.139 2.974 ( -1.240 -1.517 0.000) 1.959 2.974 ( -1.240 1.517 0.000) 1.959 3.095 ( 2.927 -3.906 0.000) 4.881 3.095 ( 2.927 3.906 0.000) 4.881 3.167 ( -5.166 -4.016 0.000) 6.544 3.167 ( -5.166 4.016 0.000) 6.544 3.202 ( -2.690 -1.367 0.000) 3.017 3.202 ( -2.690 1.367 0.000) 3.017 3.268 ( 1.316 -1.561 0.000) 2.041 3.268 ( 1.316 1.561 0.000) 2.041 3.384 ( -1.645 -2.077 0.000) 2.650 3.384 ( -1.645 2.077 0.000) 2.650 3.435 ( 0.101 -6.753 0.000) 6.754 3.435 ( 0.101 6.753 0.000) 6.754 3.500 ( -0.208 -1.890 0.000) 1.901 3.500 ( -0.208 1.890 0.000) 1.901 3.616 ( -2.794 -5.010 0.000) 5.736 3.616 ( -2.794 5.010 0.000) 5.736 3.705 ( -0.854 -1.642 0.000) 1.851 3.705 ( -0.854 1.642 0.000) 1.851 3.775 ( -0.401 -2.585 0.000) 2.616 3.775 ( -0.401 2.585 0.000) 2.616 3.955 ( 1.793 -11.278 0.000) 11.420 3.955 ( 1.793 11.278 0.000) 11.420 3.969 ( 4.847 -1.979 0.000) 5.236 3.969 ( 4.847 1.979 0.000) 5.236 4.210 ( 2.960 -4.588 0.000) 5.460 4.210 ( 2.960 4.588 0.000) 5.460 4.415 ( -0.903 -6.348 0.000) 6.412 4.415 ( -0.903 6.348 0.000) 6.412 4.461 ( 2.044 -5.681 0.000) 6.038 4.461 ( 2.044 5.681 0.000) 6.038 4.790 ( -2.538 -1.390 0.000) 2.894 4.790 ( -2.538 1.390 0.000) 2.894 5.425 ( -0.153 -7.788 0.000) 7.790 5.425 ( -0.153 7.788 0.000) 7.790 5.496 ( -1.356 -6.598 0.000) 6.736 5.496 ( -1.356 6.598 0.000) 6.736 5.940 ( 0.186 -7.188 0.000) 7.190 5.940 ( 0.186 7.188 0.000) 7.190 6.133 ( -1.412 -6.359 0.000) 6.514 6.133 ( -1.412 6.359 0.000) 6.514 11.135 ( -0.333 -6.680 0.000) 6.688 11.135 ( -0.333 6.680 0.000) 6.688 11.167 ( -0.689 -5.811 0.000) 5.852 11.167 ( -0.689 5.811 0.000) 5.852 11.340 ( 0.581 -13.732 0.000) 13.744 11.340 ( 0.581 13.732 0.000) 13.744 11.410 ( -0.580 -16.274 0.000) 16.284 11.410 ( -0.580 16.274 0.000) 16.284 12.680 ( 2.523 -23.015 0.000) 23.153 12.680 ( 2.523 23.015 0.000) 23.153 13.092 ( -3.870 -25.573 0.000) 25.864 13.092 ( -3.870 25.573 0.000) 25.864 13.589 ( 7.093 -5.277 0.000) 8.841 13.589 ( 7.093 5.277 0.000) 8.841 13.918 ( 4.573 -11.557 0.000) 12.429 13.918 ( 4.573 11.557 0.000) 12.429 14.801 ( -0.466 -32.875 0.000) 32.878 14.801 ( -0.466 32.875 0.000) 32.878 15.733 ( -15.994 -21.034 0.000) 26.424 15.733 ( -15.994 21.034 0.000) 26.424 17.636 ( 0.990 -18.347 0.000) 18.373 17.636 ( 0.990 18.347 0.000) 18.373 17.768 ( -0.563 -14.048 0.000) 14.059 17.768 ( -0.563 14.048 0.000) 14.059 ======================= Grid point 18 (11/36) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 9.383 -11.232 0.000) 14.635 0.994 ( 9.383 11.232 0.000) 14.635 1.162 ( 12.294 -5.312 0.000) 13.393 1.162 ( 12.294 5.312 0.000) 13.393 1.474 ( 2.510 -1.461 0.000) 2.905 1.474 ( 2.510 1.461 0.000) 2.905 1.547 ( 3.226 -3.363 0.000) 4.660 1.547 ( 3.226 3.363 0.000) 4.660 1.742 ( -1.697 -4.274 0.000) 4.598 1.742 ( -1.697 4.274 0.000) 4.598 1.812 ( 0.220 -11.331 0.000) 11.333 1.812 ( 0.220 11.331 0.000) 11.333 1.859 ( 2.153 -3.897 0.000) 4.452 1.859 ( 2.153 3.897 0.000) 4.452 1.935 ( -1.637 -4.458 0.000) 4.749 1.935 ( -1.637 4.458 0.000) 4.749 2.074 ( 0.462 -1.176 0.000) 1.263 2.074 ( 0.462 1.176 0.000) 1.263 2.092 ( 2.022 -8.269 0.000) 8.512 2.092 ( 2.022 8.269 0.000) 8.512 2.136 ( 4.025 -7.472 0.000) 8.487 2.136 ( 4.025 7.472 0.000) 8.487 2.254 ( -2.267 -6.176 0.000) 6.579 2.254 ( -2.267 6.176 0.000) 6.579 2.401 ( 2.126 -4.152 0.000) 4.665 2.401 ( 2.126 4.152 0.000) 4.665 2.407 ( -1.515 -1.620 0.000) 2.218 2.407 ( -1.515 1.620 0.000) 2.218 2.573 ( -0.558 -3.138 0.000) 3.187 2.573 ( -0.558 3.138 0.000) 3.187 2.648 ( -1.509 -3.191 0.000) 3.530 2.648 ( -1.509 3.191 0.000) 3.530 2.670 ( 3.680 -3.179 0.000) 4.863 2.670 ( 3.680 3.179 0.000) 4.863 2.687 ( -4.324 -3.926 0.000) 5.840 2.687 ( -4.324 3.926 0.000) 5.840 2.882 ( -0.213 -1.040 0.000) 1.061 2.882 ( -0.213 1.040 0.000) 1.061 2.919 ( -2.231 -2.666 0.000) 3.476 2.919 ( -2.231 2.666 0.000) 3.476 2.933 ( -3.051 -3.499 0.000) 4.642 2.933 ( -3.051 3.499 0.000) 4.642 2.965 ( 1.116 -4.728 0.000) 4.857 2.965 ( 1.116 4.728 0.000) 4.857 3.079 ( -0.831 -4.893 0.000) 4.963 3.079 ( -0.831 4.893 0.000) 4.963 3.164 ( 3.343 -2.985 0.000) 4.482 3.164 ( 3.343 2.985 0.000) 4.482 3.187 ( 0.583 -0.729 0.000) 0.933 3.187 ( 0.583 0.729 0.000) 0.933 3.277 ( -0.719 -2.398 0.000) 2.503 3.277 ( -0.719 2.398 0.000) 2.503 3.382 ( 1.016 -2.076 0.000) 2.311 3.382 ( 1.016 2.076 0.000) 2.311 3.422 ( -0.636 -7.129 0.000) 7.158 3.422 ( -0.636 7.129 0.000) 7.158 3.457 ( -3.337 -5.788 0.000) 6.681 3.457 ( -3.337 5.788 0.000) 6.681 3.564 ( -3.481 -2.184 0.000) 4.110 3.564 ( -3.481 2.184 0.000) 4.110 3.710 ( 1.507 -4.143 0.000) 4.409 3.710 ( 1.507 4.143 0.000) 4.409 3.782 ( 0.945 -0.207 0.000) 0.967 3.782 ( 0.945 0.207 0.000) 0.967 3.993 ( 1.983 -11.624 0.000) 11.792 3.993 ( 1.983 11.624 0.000) 11.792 4.059 ( 3.806 -1.162 0.000) 3.979 4.059 ( 3.806 1.162 0.000) 3.979 4.254 ( 1.494 -3.987 0.000) 4.258 4.254 ( 1.494 3.987 0.000) 4.258 4.390 ( -1.696 -5.422 0.000) 5.682 4.390 ( -1.696 5.422 0.000) 5.682 4.504 ( 2.295 -5.107 0.000) 5.599 4.504 ( 2.295 5.107 0.000) 5.599 4.724 ( -4.113 -1.176 0.000) 4.278 4.724 ( -4.113 1.176 0.000) 4.278 5.424 ( 0.079 -7.836 0.000) 7.836 5.424 ( 0.079 7.836 0.000) 7.836 5.469 ( -1.337 -7.281 0.000) 7.403 5.469 ( -1.337 7.281 0.000) 7.403 5.951 ( 1.124 -6.928 0.000) 7.019 5.951 ( 1.124 6.928 0.000) 7.019 6.094 ( -2.510 -6.373 0.000) 6.850 6.094 ( -2.510 6.373 0.000) 6.850 11.129 ( -0.198 -5.143 0.000) 5.147 11.129 ( -0.198 5.143 0.000) 5.147 11.151 ( -0.912 -5.554 0.000) 5.628 11.151 ( -0.912 5.554 0.000) 5.628 11.351 ( 0.555 -14.855 0.000) 14.866 11.351 ( 0.555 14.855 0.000) 14.866 11.395 ( -0.950 -16.609 0.000) 16.636 11.395 ( -0.950 16.609 0.000) 16.636 12.743 ( 3.784 -20.794 0.000) 21.135 12.743 ( 3.784 20.794 0.000) 21.135 13.002 ( -4.937 -26.276 0.000) 26.736 13.002 ( -4.937 26.276 0.000) 26.736 13.767 ( 10.189 -11.232 0.000) 15.165 13.767 ( 10.189 11.232 0.000) 15.165 14.004 ( 3.437 -13.235 0.000) 13.674 14.004 ( 3.437 13.235 0.000) 13.674 14.804 ( 1.329 -32.876 0.000) 32.903 14.804 ( 1.329 32.876 0.000) 32.903 15.383 ( -18.199 -27.178 0.000) 32.709 15.383 ( -18.199 27.178 0.000) 32.709 17.662 ( 1.596 -19.129 0.000) 19.196 17.662 ( 1.596 19.129 0.000) 19.196 17.752 ( -1.098 -16.602 0.000) 16.638 17.752 ( -1.098 16.602 0.000) 16.638 ======================= Grid point 20 (12/36) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 9.022 -6.078 0.000) 10.879 1.180 ( 9.022 6.078 0.000) 10.879 1.292 ( -0.335 -0.571 0.000) 0.663 1.292 ( -0.335 0.571 0.000) 0.663 1.511 ( 2.788 -1.946 0.000) 3.400 1.511 ( 2.788 1.946 0.000) 3.400 1.577 ( -1.735 -4.281 0.000) 4.619 1.577 ( -1.735 4.281 0.000) 4.619 1.707 ( 0.777 -8.706 0.000) 8.741 1.707 ( 0.777 8.706 0.000) 8.741 1.770 ( -4.112 -7.532 0.000) 8.581 1.770 ( -4.112 7.532 0.000) 8.581 1.928 ( 3.396 -4.438 0.000) 5.588 1.928 ( 3.396 4.438 0.000) 5.588 1.946 ( 1.591 -5.489 0.000) 5.715 1.946 ( 1.591 5.489 0.000) 5.715 2.072 ( 0.487 -9.209 0.000) 9.222 2.072 ( 0.487 9.209 0.000) 9.222 2.096 ( -1.410 -11.365 0.000) 11.453 2.096 ( -1.410 11.365 0.000) 11.453 2.224 ( 2.469 -7.690 0.000) 8.076 2.224 ( 2.469 7.690 0.000) 8.076 2.234 ( -0.121 -5.171 0.000) 5.173 2.234 ( -0.121 5.171 0.000) 5.173 2.428 ( 4.279 -3.033 0.000) 5.245 2.428 ( 4.279 3.033 0.000) 5.245 2.442 ( 3.369 -4.220 0.000) 5.400 2.442 ( 3.369 4.220 0.000) 5.400 2.537 ( -3.640 -8.024 0.000) 8.811 2.537 ( -3.640 8.024 0.000) 8.811 2.554 ( -6.710 -3.159 0.000) 7.416 2.554 ( -6.710 3.159 0.000) 7.416 2.668 ( 1.663 -3.196 0.000) 3.603 2.668 ( 1.663 3.196 0.000) 3.603 2.715 ( -1.454 -2.731 0.000) 3.094 2.715 ( -1.454 2.731 0.000) 3.094 2.810 ( -0.385 -2.292 0.000) 2.325 2.810 ( -0.385 2.292 0.000) 2.325 2.861 ( -3.471 -1.814 0.000) 3.916 2.861 ( -3.471 1.814 0.000) 3.916 2.977 ( 3.985 -4.070 0.000) 5.697 2.977 ( 3.985 4.070 0.000) 5.697 2.999 ( 1.413 -3.417 0.000) 3.698 2.999 ( 1.413 3.417 0.000) 3.698 3.100 ( 2.548 -0.783 0.000) 2.666 3.100 ( 2.548 0.783 0.000) 2.666 3.182 ( -3.176 -2.539 0.000) 4.066 3.182 ( -3.176 2.539 0.000) 4.066 3.212 ( 1.434 -0.022 0.000) 1.434 3.212 ( 1.434 0.022 0.000) 1.434 3.237 ( -2.069 -1.709 0.000) 2.684 3.237 ( -2.069 1.709 0.000) 2.684 3.400 ( 1.529 -2.114 0.000) 2.609 3.400 ( 1.529 2.114 0.000) 2.609 3.416 ( -0.146 -4.538 0.000) 4.540 3.416 ( -0.146 4.538 0.000) 4.540 3.429 ( 0.543 -6.504 0.000) 6.526 3.429 ( 0.543 6.504 0.000) 6.526 3.483 ( -4.312 -0.133 0.000) 4.314 3.483 ( -4.312 0.133 0.000) 4.314 3.755 ( 2.585 -4.502 0.000) 5.192 3.755 ( 2.585 4.502 0.000) 5.192 3.789 ( -0.633 -1.747 0.000) 1.858 3.789 ( -0.633 1.747 0.000) 1.858 4.035 ( 2.497 -10.224 0.000) 10.525 4.035 ( 2.497 10.224 0.000) 10.525 4.082 ( -1.515 -4.579 0.000) 4.823 4.082 ( -1.515 4.579 0.000) 4.823 4.295 ( 2.960 -1.867 0.000) 3.499 4.295 ( 2.960 1.867 0.000) 3.499 4.350 ( -2.451 -3.241 0.000) 4.064 4.350 ( -2.451 3.241 0.000) 4.064 4.556 ( 3.386 -3.437 0.000) 4.825 4.556 ( 3.386 3.437 0.000) 4.825 4.637 ( -4.633 -1.551 0.000) 4.886 4.637 ( -4.633 1.551 0.000) 4.886 5.430 ( 0.612 -7.745 0.000) 7.769 5.430 ( 0.612 7.745 0.000) 7.769 5.446 ( -0.993 -7.578 0.000) 7.643 5.446 ( -0.993 7.578 0.000) 7.643 5.986 ( 2.408 -6.742 0.000) 7.159 5.986 ( 2.408 6.742 0.000) 7.159 6.039 ( -2.949 -6.521 0.000) 7.157 6.039 ( -2.949 6.521 0.000) 7.157 11.128 ( 0.130 -4.862 0.000) 4.863 11.128 ( 0.130 4.862 0.000) 4.863 11.136 ( -0.613 -5.239 0.000) 5.275 11.136 ( -0.613 5.239 0.000) 5.275 11.362 ( 0.591 -16.099 0.000) 16.110 11.362 ( 0.591 16.099 0.000) 16.110 11.376 ( -0.870 -16.642 0.000) 16.664 11.376 ( -0.870 16.642 0.000) 16.664 12.822 ( 4.271 -19.973 0.000) 20.425 12.822 ( 4.271 19.973 0.000) 20.425 12.908 ( -4.657 -22.433 0.000) 22.911 12.908 ( -4.657 22.433 0.000) 22.911 13.945 ( 7.255 -15.769 0.000) 17.358 13.945 ( 7.255 15.769 0.000) 17.358 14.029 ( -1.315 -15.617 0.000) 15.672 14.029 ( -1.315 15.617 0.000) 15.672 14.875 ( 6.606 -32.685 0.000) 33.346 14.875 ( 6.606 32.685 0.000) 33.346 15.070 ( -13.384 -30.592 0.000) 33.392 15.070 ( -13.384 30.592 0.000) 33.392 17.695 ( 1.711 -19.473 0.000) 19.548 17.695 ( 1.711 19.473 0.000) 19.548 17.727 ( -1.490 -18.678 0.000) 18.737 17.727 ( -1.490 18.678 0.000) 18.737 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 0.000 0.000 15.866) 15.866 0.423 ( 0.000 0.000 19.016) 19.016 0.824 ( 0.000 0.000 36.327) 36.327 0.964 ( 0.000 0.000 -10.196) 10.196 1.186 ( 0.000 0.000 -13.534) 13.534 1.242 ( 0.000 0.000 0.428) 0.428 1.291 ( 0.000 0.000 -2.571) 2.571 1.428 ( 0.000 0.000 0.607) 0.607 1.527 ( 0.000 0.000 -3.764) 3.764 1.652 ( 0.000 0.000 3.199) 3.199 1.657 ( 0.000 0.000 7.449) 7.449 1.689 ( 0.000 0.000 -0.081) 0.081 1.765 ( 0.000 0.000 0.532) 0.532 1.777 ( 0.000 0.000 1.065) 1.065 1.865 ( 0.000 0.000 0.397) 0.397 1.915 ( 0.000 0.000 2.220) 2.220 2.007 ( 0.000 0.000 6.662) 6.662 2.087 ( 0.000 0.000 -0.714) 0.714 2.113 ( 0.000 0.000 0.117) 0.117 2.169 ( 0.000 0.000 -12.537) 12.537 2.263 ( 0.000 0.000 1.734) 1.734 2.278 ( 0.000 0.000 -3.976) 3.976 2.351 ( 0.000 0.000 -2.628) 2.628 2.351 ( 0.000 0.000 1.705) 1.705 2.461 ( 0.000 0.000 0.644) 0.644 2.500 ( 0.000 0.000 -1.613) 1.613 2.507 ( 0.000 0.000 -15.072) 15.072 2.512 ( 0.000 0.000 -0.281) 0.281 2.519 ( 0.000 0.000 -1.362) 1.362 2.573 ( 0.000 0.000 -1.279) 1.279 2.586 ( 0.000 0.000 1.892) 1.892 2.642 ( 0.000 0.000 3.630) 3.630 2.670 ( 0.000 0.000 2.428) 2.428 2.710 ( 0.000 0.000 4.279) 4.279 2.742 ( 0.000 0.000 3.368) 3.368 2.764 ( 0.000 0.000 0.438) 0.438 2.808 ( 0.000 0.000 -0.297) 0.297 2.835 ( 0.000 0.000 0.157) 0.157 2.865 ( 0.000 0.000 2.991) 2.991 2.922 ( 0.000 0.000 4.165) 4.165 2.927 ( 0.000 0.000 2.907) 2.907 2.979 ( 0.000 0.000 0.452) 0.452 3.024 ( 0.000 0.000 0.292) 0.292 3.054 ( 0.000 0.000 0.962) 0.962 3.070 ( 0.000 0.000 0.385) 0.385 3.113 ( 0.000 0.000 -4.777) 4.777 3.135 ( 0.000 0.000 -4.331) 4.331 3.140 ( 0.000 0.000 -2.329) 2.329 3.176 ( 0.000 0.000 -1.036) 1.036 3.212 ( 0.000 0.000 3.020) 3.020 3.267 ( 0.000 0.000 -0.823) 0.823 3.276 ( 0.000 0.000 -3.987) 3.987 3.302 ( 0.000 0.000 0.720) 0.720 3.346 ( 0.000 0.000 -4.640) 4.640 3.401 ( 0.000 0.000 -1.812) 1.812 3.430 ( 0.000 0.000 1.018) 1.018 3.468 ( 0.000 0.000 -0.183) 0.183 3.489 ( 0.000 0.000 -2.079) 2.079 3.504 ( 0.000 0.000 2.836) 2.836 3.667 ( 0.000 0.000 -1.843) 1.843 3.697 ( 0.000 0.000 4.037) 4.037 3.719 ( 0.000 0.000 1.263) 1.263 3.809 ( 0.000 0.000 2.309) 2.309 3.891 ( 0.000 0.000 -1.308) 1.308 3.949 ( 0.000 0.000 1.985) 1.985 3.996 ( 0.000 0.000 0.934) 0.934 4.022 ( 0.000 0.000 0.692) 0.692 4.024 ( 0.000 0.000 -9.967) 9.967 4.154 ( 0.000 0.000 -2.264) 2.264 4.218 ( 0.000 0.000 -2.674) 2.674 4.304 ( 0.000 0.000 4.820) 4.820 4.393 ( 0.000 0.000 2.061) 2.061 4.752 ( 0.000 0.000 -2.804) 2.804 4.760 ( 0.000 0.000 -3.695) 3.695 4.886 ( 0.000 0.000 7.732) 7.732 4.949 ( 0.000 0.000 4.464) 4.464 5.103 ( 0.000 0.000 -1.907) 1.907 5.123 ( 0.000 0.000 -2.044) 2.044 5.616 ( 0.000 0.000 0.260) 0.260 5.630 ( 0.000 0.000 -0.186) 0.186 5.741 ( 0.000 0.000 3.849) 3.849 5.939 ( 0.000 0.000 -3.284) 3.284 6.149 ( 0.000 0.000 2.359) 2.359 6.291 ( 0.000 0.000 -2.729) 2.729 10.849 ( 0.000 0.000 0.462) 0.462 10.913 ( 0.000 0.000 -1.770) 1.770 11.046 ( 0.000 0.000 -0.103) 0.103 11.072 ( 0.000 0.000 -0.922) 0.922 11.173 ( 0.000 0.000 1.055) 1.055 11.208 ( 0.000 0.000 -0.053) 0.053 11.885 ( 0.000 0.000 -0.035) 0.035 11.904 ( 0.000 0.000 -0.738) 0.738 11.964 ( 0.000 0.000 1.144) 1.144 11.978 ( 0.000 0.000 0.753) 0.753 13.485 ( 0.000 0.000 1.930) 1.930 13.495 ( 0.000 0.000 -0.423) 0.423 13.570 ( 0.000 0.000 -0.575) 0.575 13.646 ( 0.000 0.000 -0.794) 0.794 13.834 ( 0.000 0.000 4.067) 4.067 13.988 ( 0.000 0.000 -1.470) 1.470 14.371 ( 0.000 0.000 6.651) 6.651 14.721 ( 0.000 0.000 -5.436) 5.436 16.217 ( 0.000 0.000 1.943) 1.943 16.361 ( 0.000 0.000 -3.235) 3.235 16.826 ( 0.000 0.000 7.535) 7.535 17.224 ( 0.000 0.000 -6.735) 6.735 18.013 ( 0.000 0.000 0.640) 0.640 18.056 ( 0.000 0.000 -0.904) 0.904 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 8.632 0.000 11.669) 14.515 0.589 ( 12.358 0.000 15.397) 19.744 0.975 ( 0.832 0.000 -9.750) 9.786 1.061 ( 22.238 0.000 25.265) 33.657 1.253 ( 6.269 0.000 -11.510) 13.106 1.256 ( 1.382 0.000 1.196) 1.828 1.344 ( 4.837 0.000 -3.182) 5.790 1.424 ( -0.294 0.000 1.409) 1.440 1.571 ( 4.096 0.000 -4.318) 5.952 1.677 ( 1.788 0.000 6.696) 6.930 1.678 ( 1.340 0.000 2.887) 3.183 1.725 ( 3.205 0.000 -0.549) 3.252 1.764 ( 0.080 0.000 1.088) 1.091 1.774 ( 0.191 0.000 0.324) 0.376 1.861 ( -0.539 0.000 0.853) 1.010 1.927 ( 1.392 0.000 3.349) 3.626 2.000 ( -0.768 0.000 7.055) 7.097 2.069 ( -2.159 0.000 -7.799) 8.092 2.071 ( -1.100 0.000 0.121) 1.107 2.197 ( 0.446 0.000 0.773) 0.892 2.256 ( -0.889 0.000 -3.654) 3.760 2.283 ( 0.245 0.000 0.022) 0.246 2.367 ( 2.477 0.000 -4.569) 5.198 2.394 ( 4.073 0.000 -1.892) 4.491 2.419 ( -4.820 0.000 -0.826) 4.890 2.487 ( -1.197 0.000 -1.860) 2.212 2.487 ( -0.416 0.000 -0.670) 0.789 2.502 ( -1.228 0.000 -0.016) 1.228 2.546 ( -1.235 0.000 0.414) 1.303 2.554 ( 1.036 0.000 -5.732) 5.825 2.589 ( 2.085 0.000 -5.456) 5.841 2.620 ( -2.995 0.000 3.158) 4.352 2.664 ( -0.434 0.000 2.455) 2.493 2.687 ( -2.941 0.000 0.312) 2.957 2.775 ( 1.173 0.000 0.528) 1.286 2.775 ( 1.375 0.000 -0.518) 1.469 2.802 ( -0.407 0.000 0.870) 0.961 2.849 ( 0.853 0.000 -0.227) 0.882 2.871 ( 1.223 0.000 2.802) 3.058 2.893 ( -2.168 0.000 3.702) 4.290 2.930 ( -2.125 0.000 1.959) 2.890 2.935 ( 0.122 0.000 3.098) 3.101 3.047 ( -0.007 0.000 -1.587) 1.587 3.057 ( -1.461 0.000 -1.394) 2.020 3.090 ( 2.699 0.000 -0.489) 2.743 3.095 ( -0.443 0.000 0.674) 0.806 3.123 ( -1.340 0.000 -1.461) 1.982 3.158 ( 3.136 0.000 -0.612) 3.195 3.184 ( 0.974 0.000 -4.085) 4.199 3.209 ( -1.429 0.000 -2.558) 2.930 3.265 ( -2.010 0.000 5.027) 5.414 3.267 ( 0.201 0.000 -0.743) 0.769 3.288 ( 1.440 0.000 -2.337) 2.745 3.315 ( 0.196 0.000 2.297) 2.305 3.407 ( -3.008 0.000 1.660) 3.436 3.439 ( 0.622 0.000 1.136) 1.296 3.504 ( 0.540 0.000 -2.581) 2.637 3.517 ( 4.118 0.000 -2.437) 4.785 3.522 ( 0.252 0.000 2.373) 2.386 3.593 ( -6.513 0.000 1.542) 6.693 3.695 ( -3.400 0.000 -0.338) 3.417 3.705 ( 1.031 0.000 4.404) 4.523 3.709 ( 0.007 0.000 -1.734) 1.734 3.820 ( -4.390 0.000 2.437) 5.022 3.921 ( -1.534 0.000 2.594) 3.014 4.042 ( 1.461 0.000 -9.883) 9.991 4.069 ( 3.134 0.000 1.156) 3.341 4.094 ( 2.608 0.000 -1.677) 3.101 4.206 ( 1.909 0.000 -2.123) 2.855 4.244 ( 3.624 0.000 -4.972) 6.152 4.328 ( 1.796 0.000 2.345) 2.953 4.391 ( 0.424 0.000 1.271) 1.340 4.722 ( -3.078 0.000 -2.296) 3.840 4.738 ( -1.845 0.000 -2.737) 3.301 4.876 ( -0.898 0.000 7.191) 7.247 4.944 ( 0.308 0.000 4.876) 4.886 5.087 ( -3.463 0.000 -1.610) 3.819 5.108 ( -0.230 0.000 -1.372) 1.391 5.612 ( -0.442 0.000 0.206) 0.488 5.623 ( -0.690 0.000 -0.161) 0.709 5.752 ( 1.057 0.000 3.473) 3.630 5.924 ( -1.153 0.000 -2.568) 2.815 6.151 ( 0.271 0.000 2.170) 2.187 6.281 ( -1.053 0.000 -2.481) 2.696 10.855 ( 0.646 0.000 0.341) 0.730 10.915 ( 0.163 0.000 -1.730) 1.737 11.030 ( -1.502 0.000 -0.016) 1.503 11.053 ( -1.756 0.000 -0.760) 1.914 11.175 ( 0.170 0.000 0.775) 0.794 11.205 ( -0.284 0.000 -0.101) 0.301 11.878 ( -0.475 0.000 -0.182) 0.509 11.906 ( 0.029 0.000 -0.605) 0.606 12.021 ( 5.411 0.000 1.202) 5.543 12.037 ( 5.503 0.000 0.745) 5.554 13.368 ( -7.826 0.000 7.411) 10.778 13.492 ( -3.649 0.000 2.494) 4.420 13.584 ( 1.868 0.000 -2.545) 3.157 13.630 ( 4.744 0.000 -4.327) 6.421 13.844 ( 0.991 0.000 3.887) 4.012 13.984 ( -0.435 0.000 -1.158) 1.237 14.305 ( -0.796 0.000 15.069) 15.090 14.938 ( 9.083 0.000 -14.346) 16.980 16.192 ( -2.439 0.000 1.644) 2.941 16.318 ( -4.207 0.000 -2.880) 5.098 16.789 ( -2.175 0.000 8.418) 8.694 17.164 ( -5.681 0.000 -5.924) 8.208 18.031 ( 1.826 0.000 0.527) 1.900 18.075 ( 1.749 0.000 -1.038) 2.034 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 9.920 0.000 5.821) 11.502 0.845 ( 13.875 0.000 10.224) 17.235 0.981 ( -0.569 0.000 -8.133) 8.153 1.286 ( 1.598 0.000 2.521) 2.984 1.383 ( 5.262 0.000 -8.809) 10.261 1.414 ( -0.763 0.000 1.881) 2.030 1.459 ( 6.228 0.000 -2.604) 6.750 1.534 ( 20.364 0.000 11.213) 23.247 1.650 ( 2.352 0.000 -4.365) 4.958 1.650 ( -0.479 0.000 2.057) 2.112 1.722 ( 3.313 0.000 3.834) 5.067 1.780 ( 2.154 0.000 3.426) 4.047 1.782 ( 2.147 0.000 2.073) 2.984 1.835 ( 5.782 0.000 1.791) 6.053 1.867 ( 1.407 0.000 1.683) 2.193 1.938 ( -1.187 0.000 3.220) 3.432 1.976 ( -1.487 0.000 6.647) 6.811 2.043 ( -0.637 0.000 -6.340) 6.372 2.068 ( 1.111 0.000 1.567) 1.921 2.199 ( 0.598 0.000 -1.664) 1.768 2.205 ( -4.389 0.000 -4.040) 5.965 2.291 ( -1.478 0.000 -3.114) 3.447 2.307 ( -3.832 0.000 2.540) 4.598 2.421 ( 1.873 0.000 4.207) 4.605 2.445 ( -3.671 0.000 -1.822) 4.098 2.460 ( -1.786 0.000 -0.696) 1.917 2.481 ( 2.228 0.000 -7.048) 7.392 2.502 ( 1.342 0.000 0.714) 1.521 2.529 ( -0.740 0.000 3.352) 3.432 2.548 ( 0.940 0.000 0.139) 0.950 2.558 ( -1.692 0.000 -0.235) 1.708 2.607 ( -3.098 0.000 -4.941) 5.832 2.657 ( -0.050 0.000 1.956) 1.957 2.691 ( 6.186 0.000 -9.767) 11.561 2.766 ( -1.417 0.000 -3.545) 3.818 2.802 ( 0.594 0.000 1.156) 1.300 2.813 ( 1.827 0.000 0.365) 1.863 2.844 ( -3.762 0.000 2.504) 4.519 2.853 ( 0.003 0.000 -0.610) 0.610 2.891 ( 0.626 0.000 2.217) 2.303 2.905 ( -1.928 0.000 2.084) 2.839 2.938 ( 1.953 0.000 2.009) 2.802 3.029 ( -1.336 0.000 -0.873) 1.596 3.034 ( -0.829 0.000 0.795) 1.149 3.065 ( -3.158 0.000 -0.806) 3.260 3.128 ( 1.205 0.000 -0.564) 1.330 3.145 ( 0.666 0.000 -0.057) 0.668 3.169 ( 4.454 0.000 1.373) 4.661 3.232 ( -2.625 0.000 5.211) 5.835 3.249 ( 4.110 0.000 -1.006) 4.232 3.261 ( 0.680 0.000 3.490) 3.556 3.284 ( 1.904 0.000 0.616) 2.001 3.295 ( -0.210 0.000 0.082) 0.226 3.332 ( 3.247 0.000 -0.662) 3.313 3.350 ( -2.145 0.000 -0.350) 2.174 3.389 ( -6.806 0.000 -1.259) 6.922 3.441 ( -0.364 0.000 1.724) 1.762 3.508 ( -0.893 0.000 1.955) 2.149 3.580 ( 1.288 0.000 -3.556) 3.782 3.587 ( 1.886 0.000 1.812) 2.615 3.639 ( -4.032 0.000 -3.556) 5.376 3.701 ( -1.334 0.000 -0.884) 1.600 3.723 ( -4.513 0.000 0.369) 4.528 3.756 ( 4.827 0.000 2.360) 5.373 3.859 ( -4.901 0.000 -0.522) 4.928 4.057 ( -0.627 0.000 -9.101) 9.123 4.117 ( 3.130 0.000 1.455) 3.452 4.179 ( 4.394 0.000 1.295) 4.581 4.217 ( 0.307 0.000 1.251) 1.288 4.317 ( 3.481 0.000 -5.762) 6.732 4.351 ( 1.600 0.000 -0.738) 1.762 4.422 ( 2.087 0.000 -1.192) 2.403 4.642 ( -4.803 0.000 -0.856) 4.879 4.686 ( -3.734 0.000 -1.622) 4.071 4.859 ( -0.596 0.000 5.658) 5.689 4.971 ( 2.298 0.000 3.453) 4.148 5.002 ( -4.919 0.000 -0.413) 4.937 5.091 ( -1.327 0.000 0.213) 1.344 5.601 ( -0.604 0.000 0.091) 0.611 5.607 ( -0.902 0.000 -0.099) 0.907 5.780 ( 1.742 0.000 2.648) 3.170 5.897 ( -1.656 0.000 -1.573) 2.284 6.162 ( 0.844 0.000 1.548) 1.763 6.253 ( -1.732 0.000 -1.772) 2.478 10.874 ( 1.150 0.000 -0.188) 1.166 10.917 ( -0.092 0.000 -1.728) 1.730 10.998 ( -1.488 0.000 0.300) 1.517 11.014 ( -1.948 0.000 -0.257) 1.965 11.178 ( 0.160 0.000 0.307) 0.347 11.198 ( -0.476 0.000 -0.163) 0.503 11.872 ( -0.044 0.000 -0.312) 0.315 11.902 ( -0.429 0.000 -0.498) 0.657 12.144 ( 6.358 0.000 1.203) 6.471 12.159 ( 6.129 0.000 0.720) 6.171 13.261 ( -2.504 0.000 4.328) 5.001 13.479 ( -0.762 0.000 -2.428) 2.545 13.619 ( 1.425 0.000 -1.685) 2.207 13.631 ( -3.238 0.000 -4.943) 5.909 13.873 ( 1.945 0.000 3.314) 3.842 13.972 ( -0.831 0.000 -0.262) 0.871 14.416 ( 11.554 0.000 18.062) 21.441 14.996 ( -1.955 0.000 -6.558) 6.843 16.136 ( -2.779 0.000 0.892) 2.919 16.218 ( -5.443 0.000 -2.024) 5.807 16.770 ( 0.372 0.000 5.762) 5.774 17.030 ( -7.464 0.000 -3.818) 8.384 18.075 ( 2.415 0.000 0.182) 2.422 18.111 ( 1.614 0.000 -1.092) 1.948 ======================= Grid point 38 (16/36) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 7.681 0.000 0.316) 7.688 0.939 ( -4.025 0.000 -4.759) 6.232 1.117 ( 13.624 0.000 3.914) 14.175 1.324 ( 2.529 0.000 3.792) 4.558 1.347 ( -8.927 0.000 -3.377) 9.544 1.379 ( -2.687 0.000 3.664) 4.543 1.572 ( 5.010 0.000 -3.049) 5.865 1.644 ( 4.895 0.000 3.277) 5.890 1.645 ( -2.291 0.000 -2.923) 3.714 1.732 ( -2.730 0.000 2.718) 3.852 1.795 ( 3.325 0.000 2.247) 4.013 1.828 ( 0.804 0.000 1.662) 1.846 1.840 ( 2.857 0.000 3.260) 4.335 1.888 ( -2.369 0.000 0.111) 2.371 1.924 ( 4.286 0.000 1.666) 4.599 1.976 ( 2.927 0.000 3.100) 4.264 2.008 ( -2.287 0.000 2.773) 3.594 2.078 ( -4.920 0.000 -1.674) 5.197 2.089 ( 14.552 0.000 0.932) 14.582 2.128 ( 1.529 0.000 1.298) 2.005 2.197 ( -4.430 0.000 0.814) 4.504 2.220 ( 0.327 0.000 -7.241) 7.248 2.321 ( 1.754 0.000 -0.760) 1.912 2.372 ( -3.456 0.000 -1.130) 3.636 2.396 ( -0.952 0.000 -4.110) 4.219 2.454 ( 1.663 0.000 5.592) 5.834 2.472 ( -4.496 0.000 -2.159) 4.987 2.500 ( -2.346 0.000 4.348) 4.940 2.537 ( 1.768 0.000 -0.274) 1.789 2.550 ( 1.853 0.000 1.150) 2.181 2.558 ( -0.283 0.000 -0.619) 0.681 2.600 ( -1.943 0.000 -2.493) 3.161 2.674 ( 2.003 0.000 0.225) 2.015 2.725 ( -2.697 0.000 -2.538) 3.704 2.778 ( 0.104 0.000 1.995) 1.998 2.796 ( 1.424 0.000 -1.182) 1.851 2.838 ( 3.728 0.000 -6.128) 7.172 2.840 ( 0.980 0.000 -0.533) 1.116 2.852 ( -0.240 0.000 -0.918) 0.949 2.884 ( -0.548 0.000 -0.775) 0.950 2.916 ( 1.965 0.000 2.272) 3.004 2.955 ( -1.064 0.000 2.271) 2.507 3.004 ( -0.275 0.000 -0.710) 0.761 3.018 ( 0.501 0.000 3.254) 3.292 3.021 ( -1.352 0.000 -0.291) 1.383 3.112 ( -7.390 0.000 3.657) 8.245 3.134 ( 1.026 0.000 0.498) 1.141 3.189 ( -3.983 0.000 0.493) 4.014 3.216 ( 1.143 0.000 0.646) 1.313 3.247 ( -1.307 0.000 2.590) 2.901 3.251 ( 3.436 0.000 1.206) 3.641 3.290 ( -0.060 0.000 0.366) 0.371 3.322 ( 2.522 0.000 0.809) 2.648 3.374 ( -1.410 0.000 -0.527) 1.505 3.377 ( 3.416 0.000 -2.651) 4.324 3.399 ( 2.422 0.000 -2.040) 3.167 3.470 ( 4.731 0.000 1.735) 5.038 3.490 ( -0.316 0.000 1.681) 1.711 3.538 ( -5.201 0.000 -0.867) 5.273 3.558 ( -3.272 0.000 -0.408) 3.297 3.619 ( 1.167 0.000 1.346) 1.781 3.651 ( -2.618 0.000 0.105) 2.620 3.688 ( 0.900 0.000 -1.870) 2.075 3.754 ( -5.152 0.000 -1.568) 5.385 3.880 ( 7.110 0.000 -3.430) 7.894 4.003 ( -4.916 0.000 -7.081) 8.620 4.170 ( 1.916 0.000 2.174) 2.897 4.197 ( -0.967 0.000 2.078) 2.293 4.277 ( 4.307 0.000 -0.750) 4.372 4.336 ( -1.290 0.000 -3.485) 3.716 4.444 ( 6.225 0.000 -2.560) 6.731 4.466 ( 2.947 0.000 -1.589) 3.349 4.547 ( -4.395 0.000 -0.017) 4.395 4.591 ( -5.917 0.000 -1.437) 6.089 4.864 ( 1.319 0.000 3.496) 3.737 4.914 ( -3.749 0.000 1.340) 3.981 5.020 ( 2.435 0.000 2.180) 3.268 5.061 ( -1.766 0.000 1.354) 2.225 5.592 ( -0.273 0.000 0.002) 0.273 5.593 ( -0.429 0.000 -0.042) 0.431 5.818 ( 2.144 0.000 1.391) 2.556 5.860 ( -2.135 0.000 -0.144) 2.140 6.184 ( 1.487 0.000 0.510) 1.572 6.217 ( -1.845 0.000 -0.705) 1.975 10.894 ( 0.838 0.000 -1.091) 1.376 10.908 ( -0.681 0.000 -1.651) 1.786 10.981 ( -0.224 0.000 0.635) 0.673 10.987 ( -0.814 0.000 0.417) 0.915 11.182 ( 0.250 0.000 -0.004) 0.250 11.188 ( -0.434 0.000 -0.145) 0.458 11.877 ( 0.553 0.000 -0.409) 0.688 11.890 ( -0.717 0.000 -0.470) 0.857 12.239 ( 2.920 0.000 1.013) 3.091 12.246 ( 2.271 0.000 0.795) 2.406 13.270 ( 3.445 0.000 -0.763) 3.529 13.383 ( -7.366 0.000 -5.673) 9.298 13.616 ( 1.420 0.000 1.232) 1.880 13.636 ( -0.159 0.000 0.611) 0.631 13.914 ( 2.144 0.000 2.319) 3.158 13.950 ( -1.482 0.000 1.021) 1.800 14.673 ( 13.174 0.000 11.257) 17.328 14.889 ( -8.666 0.000 2.627) 9.055 16.102 ( -0.405 0.000 -0.043) 0.408 16.129 ( -3.233 0.000 -1.024) 3.392 16.805 ( 3.236 0.000 2.353) 4.001 16.896 ( -6.006 0.000 -0.926) 6.077 18.115 ( 1.532 0.000 -0.324) 1.566 18.129 ( 0.154 0.000 -0.815) 0.830 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 9.859 14.550) 17.575 0.682 ( 0.000 13.701 14.824) 20.186 1.059 ( 0.000 17.700 17.458) 24.861 1.120 ( 0.000 -10.414 3.508) 10.989 1.151 ( 0.000 3.816 -3.864) 5.430 1.248 ( 0.000 7.113 -12.783) 14.628 1.261 ( 0.000 1.349 -2.889) 3.188 1.344 ( 0.000 -0.061 -0.992) 0.994 1.550 ( 0.000 2.677 -2.606) 3.736 1.632 ( 0.000 -1.519 3.935) 4.218 1.718 ( 0.000 1.987 -1.343) 2.398 1.779 ( 0.000 4.357 -0.036) 4.357 1.803 ( 0.000 2.162 0.573) 2.237 1.906 ( 0.000 11.718 1.193) 11.778 1.917 ( 0.000 0.770 2.119) 2.254 1.961 ( 0.000 1.784 -1.107) 2.100 1.977 ( 0.000 2.340 -2.853) 3.689 1.981 ( 0.000 1.885 2.194) 2.893 2.192 ( 0.000 2.739 5.823) 6.435 2.219 ( 0.000 -6.289 -0.475) 6.307 2.225 ( 0.000 -1.873 5.597) 5.902 2.260 ( 0.000 -7.583 -1.326) 7.698 2.336 ( 0.000 -1.297 -4.573) 4.754 2.372 ( 0.000 -0.359 -4.519) 4.534 2.377 ( 0.000 -4.508 2.048) 4.952 2.393 ( 0.000 3.663 -1.450) 3.939 2.465 ( 0.000 -2.352 -0.788) 2.481 2.477 ( 0.000 -4.358 -1.519) 4.615 2.538 ( 0.000 -1.195 -0.542) 1.313 2.554 ( 0.000 -5.055 -0.139) 5.057 2.602 ( 0.000 1.721 -7.964) 8.148 2.631 ( 0.000 1.090 -1.754) 2.065 2.657 ( 0.000 -1.067 0.936) 1.420 2.710 ( 0.000 -4.298 2.299) 4.874 2.753 ( 0.000 -2.754 0.111) 2.756 2.764 ( 0.000 0.333 -1.330) 1.371 2.779 ( 0.000 -0.585 0.195) 0.617 2.843 ( 0.000 -1.777 -0.293) 1.801 2.864 ( 0.000 -2.149 2.283) 3.135 2.896 ( 0.000 2.701 -1.765) 3.226 2.913 ( 0.000 1.203 0.358) 1.255 3.003 ( 0.000 -0.740 -0.711) 1.026 3.009 ( 0.000 -3.652 -2.981) 4.714 3.046 ( 0.000 -1.776 0.520) 1.851 3.055 ( 0.000 2.012 3.102) 3.698 3.116 ( 0.000 -0.481 1.155) 1.251 3.158 ( 0.000 1.329 -3.302) 3.560 3.159 ( 0.000 2.331 -0.746) 2.447 3.181 ( 0.000 2.830 -2.075) 3.509 3.194 ( 0.000 3.735 0.925) 3.848 3.250 ( 0.000 -0.192 0.137) 0.236 3.277 ( 0.000 1.418 -4.267) 4.496 3.342 ( 0.000 -2.275 0.400) 2.310 3.371 ( 0.000 1.983 -2.247) 2.997 3.394 ( 0.000 -0.753 2.293) 2.414 3.455 ( 0.000 -2.077 -2.052) 2.920 3.482 ( 0.000 0.553 0.065) 0.556 3.498 ( 0.000 7.181 -0.258) 7.185 3.502 ( 0.000 0.320 2.694) 2.713 3.660 ( 0.000 -0.679 -2.680) 2.765 3.706 ( 0.000 0.488 -0.968) 1.084 3.712 ( 0.000 -0.379 0.809) 0.893 3.813 ( 0.000 -4.124 1.364) 4.344 3.857 ( 0.000 -8.370 -4.807) 9.653 3.888 ( 0.000 5.653 6.462) 8.586 3.959 ( 0.000 0.389 2.902) 2.928 3.997 ( 0.000 -2.180 2.950) 3.668 4.051 ( 0.000 2.168 -0.957) 2.370 4.199 ( 0.000 -1.942 -0.396) 1.982 4.230 ( 0.000 -0.325 -3.890) 3.904 4.299 ( 0.000 2.387 0.828) 2.526 4.356 ( 0.000 -1.050 2.070) 2.321 4.604 ( 0.000 -10.211 -0.792) 10.242 4.618 ( 0.000 -9.000 0.849) 9.040 4.844 ( 0.000 -1.979 0.538) 2.050 4.844 ( 0.000 -3.226 2.317) 3.972 5.248 ( 0.000 8.910 0.598) 8.930 5.309 ( 0.000 9.542 -1.573) 9.671 5.581 ( 0.000 -2.831 1.504) 3.206 5.611 ( 0.000 -1.807 0.633) 1.914 5.812 ( 0.000 5.950 2.898) 6.619 5.985 ( 0.000 3.912 -2.895) 4.867 6.099 ( 0.000 -3.882 2.224) 4.474 6.239 ( 0.000 -4.525 -2.682) 5.260 10.944 ( 0.000 7.961 0.258) 7.966 11.004 ( 0.000 6.943 -1.779) 7.167 11.122 ( 0.000 7.494 -0.765) 7.533 11.128 ( 0.000 5.385 -0.704) 5.430 11.247 ( 0.000 0.699 0.150) 0.715 11.248 ( 0.000 -0.159 -0.814) 0.829 11.679 ( 0.000 -15.199 1.019) 15.233 11.737 ( 0.000 -13.574 -1.114) 13.620 12.188 ( 0.000 20.472 3.017) 20.693 12.406 ( 0.000 27.136 -9.917) 28.891 13.350 ( 0.000 -14.123 8.602) 16.536 13.490 ( 0.000 -5.376 -0.372) 5.389 13.541 ( 0.000 -5.189 1.094) 5.303 13.621 ( 0.000 3.683 -0.780) 3.764 13.691 ( 0.000 -5.289 10.760) 11.990 14.062 ( 0.000 -5.528 -4.706) 7.260 14.359 ( 0.000 12.485 9.251) 15.539 15.027 ( 0.000 15.451 -24.323) 28.816 15.818 ( 0.000 -24.719 6.349) 25.522 16.151 ( 0.000 -16.761 -6.917) 18.132 17.195 ( 0.000 23.834 4.033) 24.173 17.424 ( 0.000 15.086 -4.266) 15.678 17.922 ( 0.000 -8.485 0.882) 8.531 17.977 ( 0.000 -7.302 -1.121) 7.387 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.14 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 10.336 8.692 11.974) 18.049 0.795 ( 10.300 14.985 8.944) 20.264 1.148 ( 2.992 1.932 0.576) 3.608 1.185 ( 6.622 0.132 3.352) 7.423 1.192 ( 9.805 4.842 10.711) 15.308 1.255 ( 1.540 4.857 -5.641) 7.601 1.330 ( 5.637 3.284 -7.594) 10.012 1.389 ( 4.565 0.686 -0.244) 4.623 1.566 ( 1.774 1.700 -3.224) 4.053 1.637 ( -0.281 0.003 2.129) 2.147 1.730 ( 1.271 1.205 0.103) 1.754 1.790 ( 0.532 2.491 0.873) 2.693 1.818 ( 0.525 4.141 1.123) 4.323 1.882 ( -0.756 7.148 -1.194) 7.286 1.905 ( -1.467 2.071 2.643) 3.664 1.922 ( 0.757 -0.654 -0.442) 1.094 2.002 ( 2.803 4.051 0.316) 4.936 2.045 ( 1.778 4.570 3.589) 6.077 2.159 ( -3.730 -2.312 2.246) 4.930 2.195 ( 0.606 0.052 4.238) 4.281 2.248 ( -2.021 0.034 -2.382) 3.124 2.275 ( 2.304 -3.677 2.473) 4.995 2.318 ( 0.212 -9.117 -0.959) 9.170 2.373 ( 0.694 -4.458 -0.641) 4.557 2.416 ( 2.353 -0.179 -3.547) 4.260 2.422 ( 0.142 0.831 0.301) 0.895 2.438 ( 0.630 3.177 -4.054) 5.188 2.494 ( -0.912 -4.099 1.775) 4.559 2.525 ( -0.048 0.522 -2.393) 2.450 2.539 ( -2.001 -5.178 -0.271) 5.558 2.606 ( -0.032 -0.033 -2.955) 2.956 2.618 ( -0.848 -0.995 -1.974) 2.367 2.654 ( -0.323 -1.324 -0.402) 1.421 2.698 ( -2.115 -0.445 -1.146) 2.446 2.722 ( -1.562 -2.041 -0.228) 2.580 2.751 ( -2.254 0.172 -0.971) 2.460 2.763 ( 0.703 -1.826 -1.044) 2.217 2.830 ( -0.427 -4.253 -0.812) 4.351 2.870 ( -0.114 4.212 2.318) 4.809 2.915 ( 1.480 2.314 -0.794) 2.860 2.927 ( 0.468 -5.148 -2.843) 5.899 3.000 ( -2.036 -3.300 -1.767) 4.262 3.003 ( -0.335 0.025 0.186) 0.384 3.028 ( -1.319 3.694 3.026) 4.954 3.059 ( -0.201 -1.310 -0.418) 1.390 3.096 ( 0.640 -0.011 -0.610) 0.884 3.128 ( -0.753 -2.650 -0.511) 2.802 3.150 ( -0.729 1.875 -1.137) 2.311 3.191 ( 0.355 0.449 0.474) 0.743 3.221 ( 0.664 5.598 0.152) 5.640 3.250 ( -2.211 -0.437 -3.427) 4.101 3.260 ( 1.018 0.606 -0.975) 1.535 3.329 ( 0.535 1.317 1.218) 1.871 3.346 ( -0.999 -1.737 1.646) 2.592 3.402 ( 1.028 -1.237 0.136) 1.614 3.470 ( -1.681 2.342 3.108) 4.239 3.482 ( 0.049 1.409 0.513) 1.500 3.529 ( 2.308 -0.467 0.318) 2.376 3.557 ( 3.746 2.434 -0.749) 4.530 3.614 ( -3.549 2.968 -0.889) 4.712 3.688 ( -1.686 -1.211 -2.894) 3.561 3.701 ( 0.429 0.044 -0.643) 0.774 3.744 ( -3.443 -0.736 1.496) 3.825 3.843 ( -0.670 -4.556 -1.804) 4.946 3.854 ( -3.754 3.995 5.422) 7.711 3.990 ( 3.826 0.398 1.497) 4.128 4.055 ( 3.542 -2.886 2.338) 5.133 4.110 ( 2.646 -0.759 -3.026) 4.090 4.229 ( 2.531 -1.034 -2.726) 3.861 4.255 ( 2.809 -0.548 -2.867) 4.051 4.302 ( -0.174 1.314 0.329) 1.366 4.358 ( 0.490 -1.566 1.167) 2.013 4.605 ( -1.332 -8.293 1.008) 8.460 4.620 ( 1.196 -9.299 -1.086) 9.438 4.813 ( -2.685 -2.752 1.963) 4.317 4.823 ( -2.311 -2.688 1.181) 3.736 5.247 ( -0.119 8.834 0.761) 8.867 5.292 ( -1.508 10.091 -1.025) 10.255 5.575 ( -0.547 -3.054 1.266) 3.351 5.603 ( -0.847 -2.085 0.457) 2.296 5.819 ( 0.643 5.688 2.788) 6.368 5.977 ( -0.894 4.295 -2.608) 5.104 6.097 ( -0.036 -4.302 2.210) 4.837 6.228 ( -1.102 -4.573 -2.446) 5.303 10.952 ( 0.764 8.046 0.228) 8.086 11.007 ( 0.278 6.924 -1.541) 7.099 11.108 ( -1.388 7.473 -0.726) 7.635 11.113 ( -1.384 5.826 -0.638) 6.022 11.232 ( -1.103 0.493 -0.182) 1.221 11.242 ( -0.764 0.563 -0.240) 0.979 11.683 ( 0.405 -15.035 0.698) 15.057 11.736 ( -0.174 -13.790 -1.037) 13.830 12.234 ( 4.422 19.510 2.873) 20.210 12.401 ( 0.300 26.418 -5.612) 27.010 13.248 ( -7.009 -11.736 9.568) 16.686 13.458 ( -1.640 -8.185 -2.802) 8.805 13.554 ( 2.806 -0.554 0.973) 3.021 13.656 ( 3.143 6.276 -2.046) 7.311 13.872 ( 11.293 -6.730 8.132) 15.458 14.090 ( 3.024 -1.090 -1.777) 3.673 14.339 ( -1.787 13.828 9.554) 16.902 14.979 ( -4.513 9.427 -19.048) 21.727 15.737 ( -6.168 -28.283 7.928) 30.014 16.074 ( -7.505 -19.360 -6.480) 21.751 17.192 ( -0.172 24.555 3.597) 24.817 17.393 ( -2.977 16.809 -3.633) 17.453 17.938 ( 1.528 -8.766 0.760) 8.930 17.990 ( 1.250 -7.819 -1.127) 7.998 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.29 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 11.872 6.519 7.765) 15.612 0.980 ( 7.913 18.356 4.813) 20.560 1.178 ( 0.770 9.742 -4.705) 10.846 1.282 ( 3.282 -5.569 1.095) 6.557 1.325 ( 5.710 3.406 1.748) 6.874 1.437 ( 3.999 2.115 -4.455) 6.350 1.452 ( 8.672 0.304 -1.303) 8.775 1.518 ( 7.588 -0.780 3.661) 8.461 1.600 ( -1.254 0.970 -1.052) 1.902 1.641 ( 5.877 -0.436 -3.186) 6.699 1.761 ( 3.083 2.654 5.033) 6.472 1.802 ( 0.132 4.602 4.389) 6.360 1.820 ( 1.339 2.864 1.800) 3.638 1.891 ( -0.042 -1.152 1.396) 1.811 1.918 ( 3.414 4.194 0.861) 5.476 1.962 ( 2.608 -0.632 -0.658) 2.763 2.026 ( -1.206 4.296 4.389) 6.259 2.066 ( 0.791 5.141 3.271) 6.145 2.096 ( -1.779 -0.567 1.035) 2.135 2.182 ( -3.272 -1.823 -2.053) 4.271 2.224 ( 1.357 2.049 0.814) 2.589 2.298 ( -0.753 -2.711 2.659) 3.871 2.329 ( 0.218 -1.787 -1.717) 2.487 2.385 ( -0.032 -0.674 -0.495) 0.837 2.412 ( 1.013 -3.432 -0.331) 3.594 2.429 ( -2.233 -4.300 1.771) 5.159 2.454 ( -2.793 -2.970 1.607) 4.383 2.472 ( -2.212 -0.625 -1.801) 2.920 2.481 ( 1.947 0.163 -2.053) 2.834 2.539 ( 0.119 1.917 -3.001) 3.563 2.596 ( 0.284 -1.484 -3.783) 4.073 2.617 ( -2.715 -0.911 -1.594) 3.277 2.628 ( -0.168 -1.602 0.481) 1.681 2.666 ( 0.335 -1.628 -2.187) 2.746 2.703 ( -0.982 -0.672 -4.237) 4.400 2.726 ( 0.678 -3.662 0.290) 3.736 2.795 ( 2.227 -0.272 -0.223) 2.255 2.832 ( -0.132 -2.107 -0.166) 2.118 2.864 ( -0.365 0.424 0.329) 0.649 2.911 ( -1.218 -3.185 -2.905) 4.479 2.939 ( -1.239 3.528 1.010) 3.874 2.956 ( -0.753 -3.976 -0.471) 4.074 2.973 ( -0.249 -1.615 0.029) 1.635 3.003 ( -1.438 3.542 -1.369) 4.060 3.075 ( 1.567 -1.552 -1.632) 2.744 3.098 ( -1.551 -4.088 0.391) 4.390 3.147 ( 2.478 -0.386 -0.762) 2.621 3.155 ( 1.286 -0.025 -0.013) 1.286 3.201 ( 0.903 -0.214 1.545) 1.802 3.240 ( 1.170 3.683 0.708) 3.929 3.243 ( 1.186 -1.067 -0.833) 1.800 3.277 ( 0.342 -0.121 1.512) 1.555 3.326 ( -1.461 -1.954 0.388) 2.471 3.359 ( 1.347 1.060 1.440) 2.238 3.398 ( -3.788 4.858 3.443) 7.057 3.406 ( -0.105 0.405 0.981) 1.067 3.477 ( -0.379 1.401 2.607) 2.984 3.522 ( -3.667 1.981 -0.793) 4.243 3.592 ( 2.166 1.573 -1.406) 3.023 3.613 ( 1.161 0.151 -0.687) 1.357 3.659 ( -3.366 -1.601 -0.106) 3.729 3.685 ( -0.028 0.757 -4.367) 4.432 3.740 ( 0.252 0.016 0.663) 0.709 3.784 ( -0.848 2.184 3.515) 4.225 3.830 ( -1.002 2.957 0.422) 3.151 4.055 ( 0.892 -0.322 -4.180) 4.286 4.103 ( 2.569 -1.939 1.670) 3.626 4.176 ( 4.372 -0.566 0.548) 4.442 4.256 ( -0.617 3.172 -0.413) 3.257 4.288 ( 0.868 -4.765 -0.495) 4.869 4.330 ( 3.808 -0.414 -5.745) 6.905 4.378 ( 1.459 -3.028 -0.566) 3.408 4.563 ( -2.898 -6.247 1.551) 7.059 4.633 ( -0.319 -6.666 -1.814) 6.916 4.749 ( -3.665 -4.638 2.271) 6.332 4.766 ( -3.294 -3.617 1.139) 5.023 5.245 ( -0.079 9.476 1.163) 9.547 5.264 ( -1.084 10.985 0.081) 11.039 5.564 ( -0.530 -3.317 0.792) 3.451 5.582 ( -1.123 -2.548 0.223) 2.793 5.837 ( 1.297 5.095 2.284) 5.732 5.951 ( -1.757 4.553 -1.684) 5.163 6.103 ( 0.731 -4.860 1.690) 5.197 6.198 ( -1.822 -4.689 -1.747) 5.325 10.973 ( 1.288 8.035 0.030) 8.137 11.012 ( 0.079 6.627 -0.996) 6.702 11.076 ( -1.696 7.484 -0.556) 7.694 11.082 ( -1.544 7.390 -0.641) 7.577 11.211 ( -0.901 0.226 -0.167) 0.944 11.223 ( -1.076 0.383 -0.230) 1.165 11.692 ( 0.441 -14.684 0.025) 14.690 11.729 ( -0.573 -14.178 -0.901) 14.218 12.338 ( 5.636 17.668 2.507) 18.714 12.429 ( 2.103 22.419 -0.996) 22.540 13.159 ( -1.917 -9.766 4.973) 11.125 13.395 ( -5.708 -12.273 -5.901) 14.766 13.614 ( 3.860 5.066 2.200) 6.738 13.714 ( 2.252 8.983 -1.741) 9.423 14.078 ( 8.119 4.365 4.579) 10.293 14.192 ( 8.069 5.809 1.617) 10.073 14.308 ( -0.374 7.118 11.978) 13.938 14.865 ( -7.205 -2.247 -10.002) 12.530 15.640 ( -3.147 -32.221 5.756) 32.882 15.893 ( -10.051 -24.620 -4.452) 26.962 17.193 ( 0.386 25.428 2.475) 25.551 17.323 ( -3.832 20.383 -2.160) 20.853 17.975 ( 2.061 -9.378 0.390) 9.610 18.015 ( 1.070 -8.863 -1.049) 8.989 ======================= Grid point 45 (20/36) ======================= q-point: ( 0.43 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 4.972 17.905 0.032) 18.583 1.122 ( 10.146 3.450 2.893) 11.100 1.173 ( -0.635 12.217 -3.517) 12.730 1.305 ( -4.532 -1.651 -0.426) 4.842 1.385 ( 1.978 7.595 4.624) 9.109 1.431 ( -1.598 2.790 0.904) 3.340 1.569 ( 3.981 -3.216 -0.502) 5.142 1.606 ( 3.660 -0.935 0.886) 3.880 1.619 ( 0.785 -1.588 0.590) 1.867 1.683 ( -1.860 2.440 -3.736) 4.834 1.785 ( 1.417 2.518 2.873) 4.075 1.825 ( -1.263 -0.091 3.503) 3.725 1.897 ( 1.583 -0.313 2.105) 2.653 1.926 ( 1.333 -2.142 3.836) 4.592 1.967 ( 3.291 1.182 0.887) 3.607 1.997 ( 0.509 -1.691 0.188) 1.776 2.049 ( 4.340 4.007 2.504) 6.416 2.066 ( 1.993 3.022 3.295) 4.895 2.100 ( -1.796 3.526 0.498) 3.988 2.143 ( 2.226 -0.576 0.877) 2.461 2.206 ( -3.080 3.005 -1.247) 4.480 2.280 ( -2.614 2.933 -2.675) 4.754 2.329 ( 0.705 -0.081 -0.401) 0.815 2.350 ( -1.897 -2.201 0.026) 2.906 2.378 ( -0.369 -2.982 1.328) 3.285 2.401 ( -2.003 -6.629 1.009) 6.999 2.450 ( 1.859 -1.512 -0.942) 2.575 2.483 ( 2.297 -3.658 -0.255) 4.327 2.516 ( -1.524 -1.710 -1.493) 2.734 2.526 ( 0.448 1.724 -1.938) 2.632 2.533 ( -2.593 2.775 -5.094) 6.354 2.582 ( -3.032 -1.456 -1.831) 3.830 2.647 ( 1.668 -4.361 0.430) 4.689 2.673 ( 0.148 -4.726 0.159) 4.731 2.716 ( 1.069 -3.926 -1.795) 4.447 2.775 ( -3.989 -3.543 0.734) 5.385 2.794 ( 5.818 0.300 -0.429) 5.842 2.840 ( 1.176 0.531 1.530) 2.001 2.861 ( 0.585 -1.281 -0.936) 1.691 2.887 ( -2.002 -1.311 0.065) 2.394 2.923 ( 0.103 -0.912 1.840) 2.056 2.951 ( 1.112 1.371 -1.537) 2.341 2.986 ( 0.522 0.929 -2.256) 2.495 3.002 ( -0.709 0.467 -1.934) 2.112 3.080 ( 0.001 -0.942 1.208) 1.532 3.115 ( 2.414 0.154 0.144) 2.423 3.134 ( -4.957 1.579 0.099) 5.204 3.160 ( -1.168 0.064 -0.141) 1.178 3.200 ( 1.649 -0.222 -0.696) 1.803 3.239 ( -1.834 0.154 0.726) 1.978 3.260 ( 1.445 -2.715 0.569) 3.128 3.284 ( -0.046 -2.930 0.996) 3.095 3.337 ( 2.731 3.268 3.472) 5.495 3.367 ( 0.345 2.451 1.413) 2.850 3.388 ( 1.302 -0.204 0.397) 1.377 3.407 ( -0.842 1.483 1.139) 2.051 3.458 ( -0.901 0.009 0.316) 0.954 3.476 ( -1.242 0.686 -2.315) 2.715 3.588 ( -1.720 -1.162 1.437) 2.524 3.600 ( -1.848 -2.170 0.135) 2.854 3.631 ( 1.138 1.569 -1.217) 2.289 3.664 ( -1.889 2.679 -2.421) 4.075 3.740 ( 1.402 5.472 2.299) 6.099 3.780 ( -2.082 4.328 2.636) 5.479 3.878 ( 6.325 1.298 -3.892) 7.539 4.001 ( -5.329 0.077 -5.486) 7.648 4.166 ( 2.757 -0.701 1.660) 3.293 4.207 ( -1.561 -0.339 1.316) 2.070 4.276 ( 3.225 -0.004 -0.789) 3.320 4.308 ( 0.114 -2.252 -2.769) 3.570 4.395 ( 2.373 -5.751 -1.385) 6.374 4.421 ( 1.754 -4.240 -2.071) 5.035 4.517 ( 0.184 -1.066 0.989) 1.466 4.590 ( -4.311 -0.343 -1.900) 4.724 4.694 ( -1.128 -8.962 1.539) 9.163 4.708 ( -2.242 -6.664 1.005) 7.102 5.246 ( 0.255 10.664 1.408) 10.760 5.252 ( -0.308 11.141 1.092) 11.199 5.557 ( -0.051 -3.319 0.346) 3.337 5.564 ( -0.712 -2.999 0.139) 3.085 5.869 ( 1.975 4.632 1.176) 5.171 5.911 ( -2.212 4.509 -0.306) 5.032 6.126 ( 1.547 -4.983 0.626) 5.255 6.161 ( -1.958 -4.857 -0.646) 5.277 10.995 ( 0.881 7.564 -0.431) 7.628 11.008 ( -0.470 6.652 -0.658) 6.701 11.053 ( -0.376 7.907 -0.265) 7.921 11.059 ( -0.808 8.270 -0.439) 8.321 11.200 ( -0.150 -0.237 -0.293) 0.405 11.205 ( -0.646 -0.101 -0.314) 0.725 11.702 ( 0.601 -14.538 -0.511) 14.559 11.715 ( -0.762 -14.469 -0.778) 14.510 12.429 ( 3.304 16.936 1.962) 17.366 12.458 ( 0.313 18.510 1.037) 18.541 13.170 ( 2.955 -9.580 0.526) 10.039 13.266 ( -6.517 -11.187 -3.470) 13.404 13.690 ( 3.330 8.716 1.407) 9.436 13.730 ( -0.692 9.847 -0.190) 9.873 14.181 ( 3.795 15.965 4.615) 17.046 14.238 ( -2.035 21.999 4.447) 22.536 14.463 ( 12.777 -15.311 5.759) 20.757 14.694 ( -10.515 -10.596 -2.045) 15.067 15.628 ( 2.045 -32.035 2.115) 32.169 15.719 ( -7.211 -29.178 -1.355) 30.086 17.211 ( 1.576 25.284 1.026) 25.354 17.255 ( -2.984 23.568 -0.546) 23.762 18.010 ( 1.415 -9.814 -0.152) 9.916 18.025 ( -0.110 -9.660 -0.692) 9.685 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 -14.610 8.367) 16.837 0.806 ( 0.000 14.610 8.367) 16.837 0.938 ( 0.000 -11.982 10.867) 16.176 0.938 ( 0.000 11.982 10.867) 16.176 1.282 ( 0.000 -5.198 -6.149) 8.051 1.282 ( 0.000 5.198 -6.149) 8.051 1.452 ( 0.000 -0.446 -5.373) 5.392 1.452 ( 0.000 0.446 -5.373) 5.392 1.657 ( 0.000 -2.186 -1.073) 2.435 1.657 ( 0.000 2.186 -1.073) 2.435 1.808 ( 0.000 -14.409 1.420) 14.479 1.808 ( 0.000 14.409 1.420) 14.479 1.825 ( 0.000 -0.071 0.254) 0.264 1.825 ( 0.000 0.071 0.254) 0.264 1.998 ( 0.000 -2.249 1.100) 2.504 1.998 ( 0.000 2.249 1.100) 2.504 2.035 ( 0.000 -0.133 2.489) 2.493 2.035 ( 0.000 0.133 2.489) 2.493 2.122 ( 0.000 -5.819 3.700) 6.895 2.122 ( 0.000 5.819 3.700) 6.895 2.228 ( 0.000 -2.349 -2.062) 3.125 2.228 ( 0.000 2.349 -2.062) 3.125 2.310 ( 0.000 -6.531 5.430) 8.494 2.310 ( 0.000 6.531 5.430) 8.494 2.357 ( 0.000 -1.850 2.358) 2.997 2.357 ( 0.000 1.850 2.358) 2.997 2.426 ( 0.000 -0.357 1.110) 1.167 2.426 ( 0.000 0.357 1.110) 1.167 2.568 ( 0.000 -0.104 -7.833) 7.834 2.568 ( 0.000 0.104 -7.833) 7.834 2.594 ( 0.000 -1.978 -2.024) 2.830 2.594 ( 0.000 1.978 -2.024) 2.830 2.669 ( 0.000 -1.562 -0.723) 1.721 2.669 ( 0.000 1.562 -0.723) 1.721 2.716 ( 0.000 -3.964 0.330) 3.977 2.716 ( 0.000 3.964 0.330) 3.977 2.788 ( 0.000 -1.011 -1.685) 1.965 2.788 ( 0.000 1.011 -1.685) 1.965 2.846 ( 0.000 -4.853 -5.672) 7.465 2.846 ( 0.000 4.853 -5.672) 7.465 2.977 ( 0.000 -0.758 0.253) 0.799 2.977 ( 0.000 0.758 0.253) 0.799 3.005 ( 0.000 -2.872 0.564) 2.926 3.005 ( 0.000 2.872 0.564) 2.926 3.086 ( 0.000 -1.187 3.656) 3.844 3.086 ( 0.000 1.187 3.656) 3.844 3.209 ( 0.000 -2.443 -0.895) 2.602 3.209 ( 0.000 2.443 -0.895) 2.602 3.255 ( 0.000 -4.643 0.381) 4.659 3.255 ( 0.000 4.643 0.381) 4.659 3.289 ( 0.000 -2.438 -1.266) 2.747 3.289 ( 0.000 2.438 -1.266) 2.747 3.335 ( 0.000 -8.337 -4.377) 9.416 3.335 ( 0.000 8.337 -4.377) 9.416 3.386 ( 0.000 -0.261 -0.064) 0.269 3.386 ( 0.000 0.261 -0.064) 0.269 3.501 ( 0.000 -0.402 1.139) 1.208 3.501 ( 0.000 0.402 1.139) 1.208 3.636 ( 0.000 -2.817 -3.809) 4.738 3.636 ( 0.000 2.817 -3.809) 4.738 3.718 ( 0.000 -0.206 -1.325) 1.341 3.718 ( 0.000 0.206 -1.325) 1.341 3.745 ( 0.000 -0.205 1.226) 1.243 3.745 ( 0.000 0.205 1.226) 1.243 3.960 ( 0.000 -0.529 3.763) 3.800 3.960 ( 0.000 0.529 3.763) 3.800 4.029 ( 0.000 -6.289 4.076) 7.494 4.029 ( 0.000 6.289 4.076) 7.494 4.167 ( 0.000 -3.208 0.295) 3.222 4.167 ( 0.000 3.208 0.295) 3.222 4.364 ( 0.000 -1.288 -3.081) 3.340 4.364 ( 0.000 1.288 -3.081) 3.340 4.482 ( 0.000 -1.399 1.760) 2.248 4.482 ( 0.000 1.399 1.760) 2.248 4.818 ( 0.000 -0.234 0.028) 0.235 4.818 ( 0.000 0.234 0.028) 0.235 5.397 ( 0.000 -3.268 -1.501) 3.596 5.397 ( 0.000 3.268 -1.501) 3.596 5.556 ( 0.000 -2.313 2.579) 3.465 5.556 ( 0.000 2.313 2.579) 3.465 5.957 ( 0.000 -6.599 1.663) 6.806 5.957 ( 0.000 6.599 1.663) 6.806 6.121 ( 0.000 -5.765 -2.168) 6.159 6.121 ( 0.000 5.765 -2.168) 6.159 11.096 ( 0.000 -2.451 -1.893) 3.097 11.096 ( 0.000 2.451 -1.893) 3.097 11.202 ( 0.000 -1.299 0.868) 1.563 11.202 ( 0.000 1.299 0.868) 1.563 11.324 ( 0.000 -7.860 -0.646) 7.886 11.324 ( 0.000 7.860 -0.646) 7.886 11.421 ( 0.000 -9.663 0.275) 9.667 11.421 ( 0.000 9.663 0.275) 9.667 12.679 ( 0.000 -15.794 1.744) 15.890 12.679 ( 0.000 15.794 1.744) 15.890 13.168 ( 0.000 -12.967 2.276) 13.165 13.168 ( 0.000 12.967 2.276) 13.165 13.569 ( 0.000 -3.137 4.386) 5.392 13.569 ( 0.000 3.137 4.386) 5.392 13.824 ( 0.000 -11.037 -3.496) 11.578 13.824 ( 0.000 11.037 -3.496) 11.578 14.864 ( 0.000 -26.697 4.313) 27.044 14.864 ( 0.000 26.697 4.313) 27.044 15.756 ( 0.000 -16.879 -10.751) 20.012 15.756 ( 0.000 16.879 -10.751) 20.012 17.646 ( 0.000 -17.149 1.679) 17.231 17.646 ( 0.000 17.149 1.679) 17.231 17.749 ( 0.000 -13.547 -1.972) 13.690 17.749 ( 0.000 13.547 -1.972) 13.690 ======================= Grid point 51 (22/36) ======================= q-point: ( 0.14 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 8.038 -12.418 6.919) 16.330 0.912 ( 8.038 12.418 6.919) 16.330 1.013 ( 8.471 -8.209 8.766) 14.697 1.013 ( 8.471 8.209 8.766) 14.697 1.337 ( 4.969 -4.078 -5.006) 8.148 1.337 ( 4.969 4.078 -5.006) 8.148 1.465 ( 1.668 -2.771 -4.928) 5.895 1.465 ( 1.668 2.771 -4.928) 5.895 1.680 ( 1.866 -2.518 -1.409) 3.436 1.680 ( 1.866 2.518 -1.409) 3.436 1.820 ( 0.328 -3.815 -1.126) 3.991 1.820 ( 0.328 3.815 -1.126) 3.991 1.841 ( 1.547 -6.815 2.534) 7.434 1.841 ( 1.547 6.815 2.534) 7.434 1.956 ( -1.425 -5.322 0.649) 5.548 1.956 ( -1.425 5.322 0.649) 5.548 2.073 ( -0.762 -5.772 1.879) 6.118 2.073 ( -0.762 5.772 1.879) 6.118 2.121 ( 3.125 -0.693 4.834) 5.798 2.121 ( 3.125 0.693 4.834) 5.798 2.201 ( -1.958 -4.849 2.779) 5.922 2.201 ( -1.958 4.849 2.779) 5.922 2.328 ( -1.010 -8.868 1.474) 9.046 2.328 ( -1.010 8.868 1.474) 9.046 2.372 ( 2.256 -5.114 3.311) 6.497 2.372 ( 2.256 5.114 3.311) 6.497 2.440 ( 1.502 -1.032 1.753) 2.528 2.440 ( 1.502 1.032 1.753) 2.528 2.541 ( -2.294 -3.597 -5.691) 7.113 2.541 ( -2.294 3.597 -5.691) 7.113 2.595 ( 0.710 -3.744 -2.886) 4.780 2.595 ( 0.710 3.744 -2.886) 4.780 2.669 ( -0.646 -4.137 -3.093) 5.206 2.669 ( -0.646 4.137 -3.093) 5.206 2.700 ( -1.636 -1.515 0.907) 2.407 2.700 ( -1.636 1.515 0.907) 2.407 2.787 ( 0.266 -0.895 -3.506) 3.628 2.787 ( 0.266 0.895 -3.506) 3.628 2.853 ( 0.576 -2.987 -6.285) 6.983 2.853 ( 0.576 2.987 -6.285) 6.983 2.973 ( -1.094 -2.324 0.921) 2.729 2.973 ( -1.094 2.324 0.921) 2.729 3.007 ( 0.463 -1.811 0.681) 1.989 3.007 ( 0.463 1.811 0.681) 1.989 3.088 ( -0.298 -1.380 2.684) 3.032 3.088 ( -0.298 1.380 2.684) 3.032 3.170 ( -4.276 -3.058 -2.104) 5.663 3.170 ( -4.276 3.058 -2.104) 5.663 3.219 ( -1.360 -1.036 0.287) 1.733 3.219 ( -1.360 1.036 0.287) 1.733 3.267 ( 0.450 -2.967 -0.376) 3.024 3.267 ( 0.450 2.967 -0.376) 3.024 3.349 ( -0.558 -2.570 -1.699) 3.131 3.349 ( -0.558 2.570 -1.699) 3.131 3.419 ( 2.809 -5.972 -0.371) 6.610 3.419 ( 2.809 5.972 -0.371) 6.610 3.513 ( -0.052 -1.410 1.600) 2.133 3.513 ( -0.052 1.410 1.600) 2.133 3.623 ( -0.769 -3.470 -0.989) 3.689 3.623 ( -0.769 3.470 -0.989) 3.689 3.692 ( -1.181 -2.161 0.668) 2.551 3.692 ( -1.181 2.161 0.668) 2.551 3.759 ( 0.594 -4.145 -1.817) 4.565 3.759 ( 0.594 4.145 -1.817) 4.565 3.971 ( 0.612 -4.223 2.282) 4.839 3.971 ( 0.612 4.223 2.282) 4.839 4.047 ( 2.346 -4.991 3.858) 6.730 4.047 ( 2.346 4.991 3.858) 6.730 4.200 ( 2.664 -2.355 -0.432) 3.582 4.200 ( 2.664 2.355 -0.432) 3.582 4.360 ( -0.608 -1.268 -3.258) 3.549 4.360 ( -0.608 1.268 -3.258) 3.549 4.492 ( 0.908 -0.300 1.414) 1.707 4.492 ( 0.908 0.300 1.414) 1.707 4.793 ( -2.482 -0.408 0.117) 2.518 4.793 ( -2.482 0.408 0.117) 2.518 5.396 ( -0.023 -2.969 -1.382) 3.275 5.396 ( -0.023 2.969 -1.382) 3.275 5.541 ( -1.453 -2.326 2.463) 3.687 5.541 ( -1.453 2.326 2.463) 3.687 5.960 ( 0.283 -6.557 1.747) 6.792 5.960 ( 0.283 6.557 1.747) 6.792 6.109 ( -1.226 -5.866 -2.027) 6.327 6.109 ( -1.226 5.866 -2.027) 6.327 11.102 ( 0.541 -2.247 -1.515) 2.764 11.102 ( 0.541 2.247 -1.515) 2.764 11.189 ( -1.211 -1.610 0.744) 2.148 11.189 ( -1.211 1.610 0.744) 2.148 11.324 ( 0.042 -7.476 -0.973) 7.539 11.324 ( 0.042 7.476 -0.973) 7.539 11.415 ( -0.601 -9.232 0.206) 9.254 11.415 ( -0.601 9.232 0.206) 9.254 12.706 ( 2.532 -15.464 1.749) 15.767 12.706 ( 2.532 15.464 1.749) 15.767 13.112 ( -4.789 -15.826 1.418) 16.596 13.112 ( -4.789 15.826 1.418) 16.596 13.648 ( 7.462 -7.024 4.622) 11.242 13.648 ( 7.462 7.024 4.622) 11.242 13.890 ( 5.787 -11.256 -2.417) 12.885 13.890 ( 5.787 11.256 -2.417) 12.885 14.854 ( -0.798 -26.802 4.102) 27.126 14.854 ( -0.798 26.802 4.102) 27.126 15.614 ( -13.199 -19.748 -8.581) 25.256 15.614 ( -13.199 19.748 -8.581) 25.256 17.654 ( 0.774 -17.553 1.506) 17.634 17.654 ( 0.774 17.553 1.506) 17.634 17.747 ( -0.265 -14.519 -1.745) 14.626 17.747 ( -0.265 14.519 -1.745) 14.626 ======================= Grid point 53 (23/36) ======================= q-point: ( 0.29 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 7.531 -9.087 5.473) 13.009 1.059 ( 7.531 9.087 5.473) 13.009 1.217 ( 9.312 -3.201 3.246) 10.368 1.217 ( 9.312 3.201 3.246) 10.368 1.426 ( 3.970 -1.929 -2.785) 5.219 1.426 ( 3.970 1.929 -2.785) 5.219 1.542 ( 5.731 -1.652 -1.925) 6.268 1.542 ( 5.731 1.652 -1.925) 6.268 1.710 ( 0.700 -3.761 -1.232) 4.019 1.710 ( 0.700 3.761 -1.232) 4.019 1.808 ( -0.286 -6.759 -2.205) 7.115 1.808 ( -0.286 6.759 -2.205) 7.115 1.858 ( -0.879 -1.384 1.943) 2.543 1.858 ( -0.879 1.384 1.943) 2.543 1.960 ( 1.252 -6.125 0.113) 6.252 1.960 ( 1.252 6.125 0.113) 6.252 2.079 ( 2.716 -4.763 3.240) 6.369 2.079 ( 2.716 4.763 3.240) 6.369 2.152 ( -1.671 -4.675 5.677) 7.541 2.152 ( -1.671 4.675 5.677) 7.541 2.204 ( 2.467 -6.385 2.918) 7.441 2.204 ( 2.467 6.385 2.918) 7.441 2.283 ( -2.482 -7.183 2.887) 8.130 2.283 ( -2.482 7.183 2.887) 8.130 2.404 ( 0.909 -4.393 0.842) 4.565 2.404 ( 0.909 4.393 0.842) 4.565 2.451 ( -0.617 -2.139 1.741) 2.826 2.451 ( -0.617 2.139 1.741) 2.826 2.526 ( 0.289 -4.341 -3.802) 5.778 2.526 ( 0.289 4.341 -3.802) 5.778 2.602 ( -2.811 -3.145 -2.634) 4.973 2.602 ( -2.811 3.145 -2.634) 4.973 2.618 ( -1.627 -1.112 -4.183) 4.624 2.618 ( -1.627 1.112 -4.183) 4.624 2.713 ( 3.958 -4.569 1.558) 6.243 2.713 ( 3.958 4.569 1.558) 6.243 2.774 ( -2.861 -4.175 -6.167) 7.978 2.774 ( -2.861 4.175 -6.167) 7.978 2.870 ( 1.447 -2.413 -4.738) 5.510 2.870 ( 1.447 2.413 -4.738) 5.510 2.936 ( -1.638 -2.132 1.094) 2.903 2.936 ( -1.638 2.132 1.094) 2.903 3.019 ( -2.919 -3.054 0.644) 4.273 3.019 ( -2.919 3.054 0.644) 4.273 3.040 ( 1.100 -0.334 -0.528) 1.265 3.040 ( 1.100 0.334 -0.528) 1.265 3.155 ( 1.161 -0.527 -0.504) 1.371 3.155 ( 1.161 0.527 -0.504) 1.371 3.214 ( 0.657 -2.129 1.142) 2.503 3.214 ( 0.657 2.129 1.142) 2.503 3.258 ( -0.977 -1.687 -1.879) 2.708 3.258 ( -0.977 1.687 -1.879) 2.708 3.373 ( 2.383 -3.556 0.464) 4.306 3.373 ( 2.383 3.556 0.464) 4.306 3.448 ( -0.859 -4.198 0.678) 4.339 3.448 ( -0.859 4.198 0.678) 4.339 3.484 ( -1.412 -2.605 3.378) 4.494 3.484 ( -1.412 2.605 3.378) 4.494 3.588 ( -3.272 -2.179 0.978) 4.051 3.588 ( -3.272 2.179 0.978) 4.051 3.697 ( 1.429 -3.948 -0.522) 4.231 3.697 ( 1.429 3.948 -0.522) 4.231 3.768 ( 0.522 -3.108 -1.821) 3.640 3.768 ( 0.522 3.108 -1.821) 3.640 3.991 ( 1.662 -6.744 0.507) 6.964 3.991 ( 1.662 6.744 0.507) 6.964 4.104 ( 2.544 -3.590 2.968) 5.307 4.104 ( 2.544 3.590 2.968) 5.307 4.246 ( 1.853 -2.623 -0.542) 3.257 4.246 ( 1.853 2.623 -0.542) 3.257 4.342 ( -0.974 -3.129 -3.427) 4.742 4.342 ( -0.974 3.129 -3.427) 4.742 4.508 ( 0.765 -2.699 0.152) 2.810 4.508 ( 0.765 2.699 0.152) 2.810 4.726 ( -4.258 -0.621 0.130) 4.305 4.726 ( -4.258 0.621 0.130) 4.305 5.401 ( 0.758 -2.341 -0.879) 2.613 5.401 ( 0.758 2.341 -0.879) 2.613 5.507 ( -1.905 -2.153 2.018) 3.513 5.507 ( -1.905 2.153 2.018) 3.513 5.970 ( 0.881 -6.501 1.617) 6.757 5.970 ( 0.881 6.501 1.617) 6.757 6.076 ( -2.013 -6.042 -1.483) 6.539 6.076 ( -2.013 6.042 -1.483) 6.539 11.113 ( 0.576 -1.660 -0.778) 1.922 11.113 ( 0.576 1.660 -0.778) 1.922 11.162 ( -1.398 -1.816 0.439) 2.333 11.162 ( -1.398 1.816 0.439) 2.333 11.327 ( 0.353 -7.194 -1.410) 7.340 11.327 ( 0.353 7.194 -1.410) 7.340 11.396 ( -1.334 -8.388 -0.154) 8.494 11.396 ( -1.334 8.388 -0.154) 8.494 12.769 ( 3.720 -14.585 1.740) 15.152 12.769 ( 3.720 14.585 1.740) 15.152 13.014 ( -4.961 -17.559 0.837) 18.265 13.014 ( -4.961 17.559 0.837) 18.265 13.825 ( 9.832 -12.641 4.382) 16.603 13.825 ( 9.832 12.641 4.382) 16.603 14.003 ( 4.942 -13.878 -0.336) 14.735 14.003 ( 4.942 13.878 -0.336) 14.735 14.846 ( 0.451 -27.402 3.323) 27.606 14.846 ( 0.451 27.402 3.323) 27.606 15.318 ( -15.613 -23.621 -4.842) 28.725 15.318 ( -15.613 23.621 -4.842) 28.725 17.674 ( 1.209 -18.420 1.008) 18.488 17.674 ( 1.209 18.420 1.008) 18.488 17.738 ( -0.689 -16.632 -1.183) 16.688 17.738 ( -0.689 16.632 -1.183) 16.688 ======================= Grid point 55 (24/36) ======================= q-point: ( 0.43 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 6.621 -4.644 1.926) 8.313 1.201 ( 6.621 4.644 1.926) 8.313 1.290 ( -1.578 -1.510 -0.678) 2.286 1.290 ( -1.578 1.510 -0.678) 2.286 1.531 ( 6.220 -1.052 2.164) 6.669 1.531 ( 6.220 1.052 2.164) 6.669 1.609 ( -0.432 -2.588 1.455) 3.000 1.609 ( -0.432 2.588 1.455) 3.000 1.710 ( 1.202 -8.731 0.339) 8.819 1.710 ( 1.202 8.731 0.339) 8.819 1.776 ( -4.205 -5.012 -0.130) 6.544 1.776 ( -4.205 5.012 -0.130) 6.544 1.890 ( 5.064 -3.203 -1.463) 6.168 1.890 ( 5.064 3.203 -1.463) 6.168 1.965 ( -1.682 -2.212 0.769) 2.883 1.965 ( -1.682 2.212 0.769) 2.883 2.122 ( 0.511 -6.783 3.594) 7.693 2.122 ( 0.511 6.783 3.594) 7.693 2.137 ( -0.281 -8.610 3.694) 9.373 2.137 ( -0.281 8.610 3.694) 9.373 2.223 ( 2.062 -4.000 1.179) 4.652 2.223 ( 2.062 4.000 1.179) 4.652 2.266 ( -0.861 -4.644 2.061) 5.153 2.266 ( -0.861 4.644 2.061) 5.153 2.408 ( 0.592 -3.866 -0.402) 3.932 2.408 ( 0.592 3.866 -0.402) 3.932 2.462 ( -3.350 -3.866 -4.940) 7.111 2.462 ( -3.350 3.866 -4.940) 7.111 2.491 ( 1.798 -1.814 0.365) 2.580 2.491 ( 1.798 1.814 0.365) 2.580 2.543 ( -1.900 -3.066 -0.874) 3.711 2.543 ( -1.900 3.066 -0.874) 3.711 2.627 ( 1.327 -3.615 -3.170) 4.988 2.627 ( 1.327 3.615 -3.170) 4.988 2.684 ( -4.585 -3.833 -3.235) 6.796 2.684 ( -4.585 3.833 -3.235) 6.796 2.814 ( 4.144 -2.045 2.213) 5.124 2.814 ( 4.144 2.045 2.213) 5.124 2.869 ( -1.820 -1.476 0.236) 2.356 2.869 ( -1.820 1.476 0.236) 2.356 2.945 ( 2.483 -1.711 -1.989) 3.613 2.945 ( 2.483 1.711 -1.989) 3.613 2.988 ( -0.964 -0.441 -1.958) 2.226 2.988 ( -0.964 0.441 -1.958) 2.226 3.086 ( 3.834 -1.917 0.146) 4.289 3.086 ( 3.834 1.917 0.146) 4.289 3.166 ( -1.773 -0.607 -0.398) 1.915 3.166 ( -1.773 0.607 -0.398) 1.915 3.219 ( -0.008 -2.167 -0.225) 2.178 3.219 ( -0.008 2.167 -0.225) 2.178 3.236 ( -1.245 -0.573 -1.234) 1.844 3.236 ( -1.245 0.573 -1.234) 1.844 3.405 ( 0.866 -2.801 0.947) 3.081 3.405 ( 0.866 2.801 0.947) 3.081 3.426 ( 0.440 -0.407 1.059) 1.217 3.426 ( 0.440 0.407 1.059) 1.217 3.473 ( -0.326 -2.799 3.025) 4.134 3.473 ( -0.326 2.799 3.025) 4.134 3.512 ( -3.747 -2.411 1.998) 4.883 3.512 ( -3.747 2.411 1.998) 4.883 3.736 ( 2.309 -4.164 -1.403) 4.964 3.736 ( 2.309 4.164 -1.403) 4.964 3.769 ( -0.788 -3.176 -1.764) 3.718 3.769 ( -0.788 3.176 -1.764) 3.718 4.039 ( 3.258 -5.368 0.452) 6.295 4.039 ( 3.258 5.368 0.452) 6.295 4.104 ( -2.603 -1.204 1.551) 3.261 4.104 ( -2.603 1.204 1.551) 3.261 4.286 ( 2.422 -2.022 -0.563) 3.205 4.286 ( 2.422 2.022 -0.563) 3.205 4.324 ( -1.238 -3.388 -1.911) 4.082 4.324 ( -1.238 3.388 -1.911) 4.082 4.542 ( 3.331 -2.863 -0.962) 4.497 4.542 ( 3.331 2.863 -0.962) 4.497 4.632 ( -5.250 -1.297 -0.384) 5.422 4.632 ( -5.250 1.297 -0.384) 5.422 5.427 ( 1.863 -1.966 0.099) 2.710 5.427 ( 1.863 1.966 0.099) 2.710 5.468 ( -2.129 -1.938 1.199) 3.119 5.468 ( -2.129 1.938 1.199) 3.119 5.996 ( 1.717 -6.409 0.798) 6.683 5.996 ( 1.717 6.409 0.798) 6.683 6.034 ( -2.193 -6.232 -0.442) 6.622 6.034 ( -2.193 6.232 -0.442) 6.622 11.124 ( 0.585 -1.389 -0.215) 1.523 11.124 ( 0.585 1.389 -0.215) 1.523 11.139 ( -0.984 -1.674 0.126) 1.945 11.139 ( -0.984 1.674 0.126) 1.945 11.341 ( 1.054 -7.272 -1.339) 7.469 11.341 ( 1.054 7.272 -1.339) 7.469 11.367 ( -1.555 -7.659 -0.783) 7.854 11.367 ( -1.555 7.659 -0.783) 7.854 12.844 ( 4.016 -14.353 1.564) 14.986 12.844 ( 4.016 14.353 1.564) 14.986 12.924 ( -4.281 -15.836 1.138) 16.444 12.924 ( -4.281 15.836 1.138) 16.444 13.991 ( 6.404 -17.225 3.328) 18.676 13.991 ( 6.404 17.225 3.328) 18.676 14.055 ( -0.082 -17.307 1.725) 17.393 14.055 ( -0.082 17.307 1.725) 17.393 14.893 ( 4.979 -28.134 1.470) 28.609 14.893 ( 4.979 28.134 1.470) 28.609 15.051 ( -11.233 -26.577 -1.472) 28.891 15.051 ( -11.233 26.577 -1.472) 28.891 17.698 ( 1.251 -18.929 0.294) 18.973 17.698 ( 1.251 18.929 0.294) 18.973 17.721 ( -1.039 -18.365 -0.473) 18.400 17.721 ( -1.039 18.365 -0.473) 18.400 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 0.000 0.000 -13.797) 13.797 0.692 ( 0.000 0.000 13.797) 13.797 0.831 ( 0.000 0.000 -17.734) 17.734 0.831 ( 0.000 0.000 17.734) 17.734 1.257 ( 0.000 0.000 -0.965) 0.965 1.257 ( 0.000 0.000 0.965) 0.965 1.459 ( 0.000 0.000 -2.215) 2.215 1.459 ( 0.000 0.000 2.215) 2.215 1.565 ( 0.000 0.000 -28.316) 28.316 1.565 ( 0.000 0.000 28.316) 28.316 1.690 ( 0.000 0.000 -0.759) 0.759 1.690 ( 0.000 0.000 0.759) 0.759 1.762 ( 0.000 0.000 -1.837) 1.837 1.762 ( 0.000 0.000 1.837) 1.837 1.866 ( 0.000 0.000 -7.982) 7.982 1.866 ( 0.000 0.000 7.982) 7.982 2.033 ( 0.000 0.000 -6.557) 6.557 2.033 ( 0.000 0.000 6.557) 6.557 2.085 ( 0.000 0.000 -0.086) 0.086 2.085 ( 0.000 0.000 0.086) 0.086 2.259 ( 0.000 0.000 -1.803) 1.803 2.259 ( 0.000 0.000 1.803) 1.803 2.349 ( 0.000 0.000 -1.548) 1.548 2.349 ( 0.000 0.000 1.548) 1.548 2.442 ( 0.000 0.000 -4.465) 4.465 2.442 ( 0.000 0.000 4.465) 4.465 2.457 ( 0.000 0.000 -0.331) 0.331 2.457 ( 0.000 0.000 0.331) 0.331 2.539 ( 0.000 0.000 -1.541) 1.541 2.539 ( 0.000 0.000 1.541) 1.541 2.645 ( 0.000 0.000 -2.790) 2.790 2.645 ( 0.000 0.000 2.790) 2.790 2.738 ( 0.000 0.000 -2.743) 2.743 2.738 ( 0.000 0.000 2.743) 2.743 2.800 ( 0.000 0.000 -2.061) 2.061 2.800 ( 0.000 0.000 2.061) 2.061 2.822 ( 0.000 0.000 -1.949) 1.949 2.822 ( 0.000 0.000 1.949) 1.949 2.973 ( 0.000 0.000 -7.070) 7.070 2.973 ( 0.000 0.000 7.070) 7.070 2.976 ( 0.000 0.000 -1.658) 1.658 2.976 ( 0.000 0.000 1.658) 1.658 3.014 ( 0.000 0.000 -2.532) 2.532 3.014 ( 0.000 0.000 2.532) 2.532 3.041 ( 0.000 0.000 -2.319) 2.319 3.041 ( 0.000 0.000 2.319) 2.319 3.086 ( 0.000 0.000 -2.024) 2.024 3.086 ( 0.000 0.000 2.024) 2.024 3.205 ( 0.000 0.000 -2.917) 2.917 3.205 ( 0.000 0.000 2.917) 2.917 3.244 ( 0.000 0.000 -0.703) 0.703 3.244 ( 0.000 0.000 0.703) 0.703 3.277 ( 0.000 0.000 -0.044) 0.044 3.277 ( 0.000 0.000 0.044) 0.044 3.433 ( 0.000 0.000 -2.959) 2.959 3.433 ( 0.000 0.000 2.959) 2.959 3.455 ( 0.000 0.000 -0.991) 0.991 3.455 ( 0.000 0.000 0.991) 0.991 3.590 ( 0.000 0.000 -4.365) 4.365 3.590 ( 0.000 0.000 4.365) 4.365 3.778 ( 0.000 0.000 -3.439) 3.439 3.778 ( 0.000 0.000 3.439) 3.439 3.821 ( 0.000 0.000 -7.519) 7.519 3.821 ( 0.000 0.000 7.519) 7.519 3.959 ( 0.000 0.000 -4.639) 4.639 3.959 ( 0.000 0.000 4.639) 4.639 3.996 ( 0.000 0.000 -2.271) 2.271 3.996 ( 0.000 0.000 2.271) 2.271 4.157 ( 0.000 0.000 -2.467) 2.467 4.157 ( 0.000 0.000 2.467) 2.467 4.397 ( 0.000 0.000 -2.387) 2.387 4.397 ( 0.000 0.000 2.387) 2.387 4.710 ( 0.000 0.000 -0.011) 0.011 4.710 ( 0.000 0.000 0.011) 0.011 5.040 ( 0.000 0.000 -5.561) 5.561 5.040 ( 0.000 0.000 5.561) 5.561 5.041 ( 0.000 0.000 -3.647) 3.647 5.041 ( 0.000 0.000 3.647) 3.647 5.624 ( 0.000 0.000 -0.374) 0.374 5.624 ( 0.000 0.000 0.374) 0.374 5.844 ( 0.000 0.000 -4.951) 4.951 5.844 ( 0.000 0.000 4.951) 4.951 6.218 ( 0.000 0.000 -3.582) 3.582 6.218 ( 0.000 0.000 3.582) 3.582 10.872 ( 0.000 0.000 -1.608) 1.608 10.872 ( 0.000 0.000 1.608) 1.608 11.052 ( 0.000 0.000 -0.681) 0.681 11.052 ( 0.000 0.000 0.681) 0.681 11.197 ( 0.000 0.000 -0.941) 0.941 11.197 ( 0.000 0.000 0.941) 0.941 11.889 ( 0.000 0.000 -0.482) 0.482 11.889 ( 0.000 0.000 0.482) 0.482 11.984 ( 0.000 0.000 -0.423) 0.423 11.984 ( 0.000 0.000 0.423) 0.423 13.500 ( 0.000 0.000 -0.557) 0.557 13.500 ( 0.000 0.000 0.557) 0.557 13.598 ( 0.000 0.000 -2.898) 2.898 13.598 ( 0.000 0.000 2.898) 2.898 13.930 ( 0.000 0.000 -3.870) 3.870 13.930 ( 0.000 0.000 3.870) 3.870 14.556 ( 0.000 0.000 -8.933) 8.933 14.556 ( 0.000 0.000 8.933) 8.933 16.280 ( 0.000 0.000 -3.616) 3.616 16.280 ( 0.000 0.000 3.616) 3.616 17.031 ( 0.000 0.000 -9.984) 9.984 17.031 ( 0.000 0.000 9.984) 9.984 18.032 ( 0.000 0.000 -1.095) 1.095 18.032 ( 0.000 0.000 1.095) 1.095 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 3.422 0.000 -11.999) 12.478 0.729 ( 3.422 0.000 11.999) 12.478 0.943 ( 9.533 0.000 -15.787) 18.442 0.943 ( 9.533 0.000 15.787) 18.442 1.287 ( 2.873 0.000 -1.905) 3.447 1.287 ( 2.873 0.000 1.905) 3.447 1.482 ( 2.195 0.000 -3.585) 4.204 1.482 ( 2.195 0.000 3.585) 4.204 1.606 ( 3.902 0.000 -17.985) 18.404 1.606 ( 3.902 0.000 17.985) 18.404 1.737 ( 4.315 0.000 -1.028) 4.436 1.737 ( 4.315 0.000 1.028) 4.436 1.771 ( 0.847 0.000 -1.471) 1.697 1.771 ( 0.847 0.000 1.471) 1.697 1.886 ( 2.090 0.000 -5.214) 5.617 1.886 ( 2.090 0.000 5.214) 5.617 2.046 ( 1.925 0.000 -8.414) 8.631 2.046 ( 1.925 0.000 8.414) 8.631 2.085 ( 0.016 0.000 -1.160) 1.160 2.085 ( 0.016 0.000 1.160) 1.160 2.240 ( -1.947 0.000 -3.274) 3.809 2.240 ( -1.947 0.000 3.274) 3.809 2.357 ( 0.520 0.000 -5.199) 5.225 2.357 ( 0.520 0.000 5.199) 5.225 2.436 ( -2.162 0.000 -2.261) 3.129 2.436 ( -2.162 0.000 2.261) 3.129 2.463 ( 2.132 0.000 -3.555) 4.145 2.463 ( 2.132 0.000 3.555) 4.145 2.529 ( -0.554 0.000 -1.355) 1.464 2.529 ( -0.554 0.000 1.355) 1.464 2.604 ( -3.802 0.000 -2.135) 4.360 2.604 ( -3.802 0.000 2.135) 4.360 2.729 ( -0.989 0.000 -2.768) 2.939 2.729 ( -0.989 0.000 2.768) 2.939 2.783 ( -2.362 0.000 -4.130) 4.758 2.783 ( -2.362 0.000 4.130) 4.758 2.824 ( 0.268 0.000 -2.064) 2.082 2.824 ( 0.268 0.000 2.064) 2.082 2.952 ( -2.208 0.000 -2.407) 3.266 2.952 ( -2.208 0.000 2.407) 3.266 2.954 ( -1.053 0.000 -2.497) 2.710 2.954 ( -1.053 0.000 2.497) 2.710 3.022 ( 0.816 0.000 -1.790) 1.967 3.022 ( 0.816 0.000 1.790) 1.967 3.063 ( 2.755 0.000 -3.818) 4.709 3.063 ( 2.755 0.000 3.818) 4.709 3.134 ( 3.796 0.000 -1.414) 4.051 3.134 ( 3.796 0.000 1.414) 4.051 3.144 ( -2.697 0.000 -1.655) 3.164 3.144 ( -2.697 0.000 1.655) 3.164 3.257 ( 1.433 0.000 -0.117) 1.437 3.257 ( 1.433 0.000 0.117) 1.437 3.326 ( 1.859 0.000 -0.887) 2.060 3.326 ( 1.859 0.000 0.887) 2.060 3.448 ( 0.096 0.000 -2.560) 2.562 3.448 ( 0.096 0.000 2.560) 2.562 3.473 ( 1.421 0.000 -1.737) 2.244 3.473 ( 1.421 0.000 1.737) 2.244 3.589 ( -0.497 0.000 -2.546) 2.594 3.589 ( -0.497 0.000 2.546) 2.594 3.683 ( -5.902 0.000 -0.750) 5.950 3.683 ( -5.902 0.000 0.750) 5.950 3.837 ( 1.414 0.000 -7.842) 7.968 3.837 ( 1.414 0.000 7.842) 7.968 3.910 ( -4.491 0.000 -3.923) 5.963 3.910 ( -4.491 0.000 3.923) 5.963 4.068 ( 5.139 0.000 -1.860) 5.465 4.068 ( 5.139 0.000 1.860) 5.465 4.190 ( 2.490 0.000 -1.513) 2.913 4.190 ( 2.490 0.000 1.513) 2.913 4.390 ( -0.753 0.000 -1.897) 2.041 4.390 ( -0.753 0.000 1.897) 2.041 4.692 ( -1.688 0.000 -0.445) 1.746 4.692 ( -1.688 0.000 0.445) 1.746 5.017 ( -2.238 0.000 -4.933) 5.418 5.017 ( -2.238 0.000 4.933) 5.418 5.045 ( 0.348 0.000 -4.015) 4.031 5.045 ( 0.348 0.000 4.015) 4.031 5.618 ( -0.587 0.000 -0.305) 0.661 5.618 ( -0.587 0.000 0.305) 0.661 5.844 ( 0.045 0.000 -4.361) 4.362 5.844 ( 0.045 0.000 4.361) 4.362 6.214 ( -0.355 0.000 -3.258) 3.278 6.214 ( -0.355 0.000 3.258) 3.278 10.875 ( 0.315 0.000 -1.505) 1.538 10.875 ( 0.315 0.000 1.505) 1.538 11.037 ( -1.446 0.000 -0.609) 1.569 11.037 ( -1.446 0.000 0.609) 1.569 11.195 ( -0.242 0.000 -0.839) 0.873 11.195 ( -0.242 0.000 0.839) 0.873 11.886 ( -0.230 0.000 -0.887) 0.916 11.886 ( -0.230 0.000 0.887) 0.916 12.043 ( 5.472 0.000 -0.453) 5.491 12.043 ( 5.472 0.000 0.453) 5.491 13.483 ( -3.369 0.000 -4.008) 5.236 13.483 ( -3.369 0.000 4.008) 5.236 13.569 ( -0.665 0.000 -2.764) 2.843 13.569 ( -0.665 0.000 2.764) 2.843 13.933 ( 0.370 0.000 -3.522) 3.541 13.933 ( 0.370 0.000 3.522) 3.541 14.632 ( 6.906 0.000 -14.223) 15.811 14.632 ( 6.906 0.000 14.223) 15.811 16.246 ( -3.288 0.000 -3.163) 4.562 16.246 ( -3.288 0.000 3.163) 4.562 16.990 ( -3.662 0.000 -9.221) 9.922 16.990 ( -3.662 0.000 9.221) 9.922 18.050 ( 1.640 0.000 -1.105) 1.977 18.050 ( 1.640 0.000 1.105) 1.977 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 3.534 0.000 -7.703) 8.475 0.802 ( 3.534 0.000 7.703) 8.475 1.123 ( 7.923 0.000 -13.621) 15.758 1.123 ( 7.923 0.000 13.621) 15.758 1.355 ( 3.788 0.000 -3.779) 5.351 1.355 ( 3.788 0.000 3.779) 5.351 1.529 ( 2.039 0.000 -5.508) 5.873 1.529 ( 2.039 0.000 5.508) 5.873 1.687 ( 3.351 0.000 -1.701) 3.758 1.687 ( 3.351 0.000 1.701) 3.758 1.796 ( 1.899 0.000 -1.625) 2.499 1.796 ( 1.899 0.000 1.625) 2.499 1.829 ( 4.413 0.000 -2.055) 4.868 1.829 ( 4.413 0.000 2.055) 4.868 1.926 ( 1.855 0.000 -4.246) 4.634 1.926 ( 1.855 0.000 4.246) 4.634 2.079 ( -1.235 0.000 -3.177) 3.408 2.079 ( -1.235 0.000 3.177) 3.408 2.155 ( 9.374 0.000 -16.487) 18.965 2.155 ( 9.374 0.000 16.487) 18.965 2.196 ( -1.876 0.000 -4.724) 5.083 2.196 ( -1.876 0.000 4.724) 5.083 2.331 ( -4.523 0.000 -9.641) 10.649 2.331 ( -4.523 0.000 9.641) 10.649 2.380 ( -3.120 0.000 -3.603) 4.766 2.380 ( -3.120 0.000 3.603) 4.766 2.506 ( 1.320 0.000 -1.855) 2.277 2.506 ( 1.320 0.000 1.855) 2.277 2.530 ( 0.615 0.000 -1.411) 1.539 2.530 ( 0.615 0.000 1.411) 1.539 2.550 ( 0.666 0.000 -2.134) 2.236 2.550 ( 0.666 0.000 2.134) 2.236 2.702 ( -1.567 0.000 -2.164) 2.672 2.702 ( -1.567 0.000 2.164) 2.672 2.724 ( -2.437 0.000 -6.565) 7.002 2.724 ( -2.437 0.000 6.565) 7.002 2.833 ( 0.530 0.000 -1.131) 1.249 2.833 ( 0.530 0.000 1.131) 1.249 2.910 ( -2.383 0.000 -1.769) 2.968 2.910 ( -2.383 0.000 1.769) 2.968 2.948 ( 0.347 0.000 -1.772) 1.805 2.948 ( 0.347 0.000 1.772) 1.805 3.029 ( -0.502 0.000 -1.414) 1.500 3.029 ( -0.502 0.000 1.414) 1.500 3.085 ( -0.040 0.000 -3.220) 3.221 3.085 ( -0.040 0.000 3.220) 3.221 3.187 ( 5.678 0.000 -3.254) 6.545 3.187 ( 5.678 0.000 3.254) 6.545 3.210 ( 3.879 0.000 -2.121) 4.421 3.210 ( 3.879 0.000 2.121) 4.421 3.308 ( 3.520 0.000 -1.290) 3.749 3.308 ( 3.520 0.000 1.290) 3.749 3.325 ( -2.303 0.000 -2.003) 3.052 3.325 ( -2.303 0.000 2.003) 3.052 3.372 ( -6.710 0.000 -0.911) 6.772 3.372 ( -6.710 0.000 0.911) 6.772 3.498 ( 1.172 0.000 -3.322) 3.523 3.498 ( 1.172 0.000 3.322) 3.523 3.554 ( -2.119 0.000 -2.657) 3.399 3.554 ( -2.119 0.000 2.657) 3.399 3.643 ( 0.134 0.000 -2.740) 2.743 3.643 ( 0.134 0.000 2.740) 2.743 3.802 ( -6.017 0.000 -4.257) 7.371 3.802 ( -6.017 0.000 4.257) 7.371 3.863 ( 0.963 0.000 -7.317) 7.380 3.863 ( 0.963 0.000 7.317) 7.380 4.172 ( 5.211 0.000 -3.289) 6.163 4.172 ( 5.211 0.000 3.289) 6.163 4.230 ( 1.636 0.000 -1.597) 2.287 4.230 ( 1.636 0.000 1.597) 2.287 4.378 ( 0.091 0.000 -2.532) 2.533 4.378 ( 0.091 0.000 2.532) 2.533 4.645 ( -3.347 0.000 -1.354) 3.610 4.645 ( -3.347 0.000 1.354) 3.610 4.964 ( -2.857 0.000 -3.286) 4.355 4.964 ( -2.857 0.000 3.286) 4.355 5.054 ( 0.533 0.000 -3.318) 3.360 5.054 ( 0.533 0.000 3.318) 3.360 5.604 ( -0.771 0.000 -0.151) 0.786 5.604 ( -0.771 0.000 0.151) 0.786 5.846 ( 0.128 0.000 -2.961) 2.964 5.846 ( 0.128 0.000 2.961) 2.964 6.206 ( -0.422 0.000 -2.281) 2.320 6.206 ( -0.422 0.000 2.281) 2.320 10.882 ( 0.268 0.000 -1.067) 1.101 10.882 ( 0.268 0.000 1.067) 1.101 11.006 ( -1.364 0.000 -0.408) 1.424 11.006 ( -1.364 0.000 0.408) 1.424 11.189 ( -0.313 0.000 -0.566) 0.647 11.189 ( -0.313 0.000 0.566) 0.647 11.881 ( -0.237 0.000 -1.027) 1.054 11.881 ( -0.237 0.000 1.027) 1.054 12.165 ( 6.204 0.000 -0.418) 6.218 12.165 ( 6.204 0.000 0.418) 6.218 13.376 ( -5.939 0.000 -5.714) 8.242 13.376 ( -5.939 0.000 5.714) 8.242 13.596 ( 2.379 0.000 -1.495) 2.810 13.596 ( 2.379 0.000 1.495) 2.810 13.944 ( 0.687 0.000 -2.486) 2.579 13.944 ( 0.687 0.000 2.486) 2.579 14.777 ( 6.947 0.000 -13.517) 15.198 14.777 ( 6.947 0.000 13.517) 15.198 16.169 ( -4.078 0.000 -2.046) 4.562 16.169 ( -4.078 0.000 2.046) 4.562 16.913 ( -3.739 0.000 -6.432) 7.440 16.913 ( -3.739 0.000 6.432) 7.440 18.087 ( 1.889 0.000 -0.904) 2.094 18.087 ( 1.889 0.000 0.904) 2.094 ======================= Grid point 76 (28/36) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 1.316 0.000 -2.590) 2.905 0.851 ( 1.316 0.000 2.590) 2.905 1.234 ( 3.198 0.000 -6.231) 7.004 1.234 ( 3.198 0.000 6.231) 7.004 1.420 ( 2.311 0.000 -3.106) 3.871 1.420 ( 2.311 0.000 3.106) 3.871 1.546 ( -0.074 0.000 -3.705) 3.706 1.546 ( -0.074 0.000 3.705) 3.706 1.717 ( 0.207 0.000 -2.773) 2.781 1.717 ( 0.207 0.000 2.773) 2.781 1.842 ( 2.158 0.000 -1.094) 2.420 1.842 ( 2.158 0.000 1.094) 2.420 1.884 ( 1.291 0.000 -0.953) 1.605 1.884 ( 1.291 0.000 0.953) 1.605 2.000 ( 5.988 0.000 -5.779) 8.322 2.000 ( 5.988 0.000 5.779) 8.322 2.035 ( -2.257 0.000 -2.148) 3.116 2.035 ( -2.257 0.000 2.148) 3.116 2.164 ( -8.304 0.000 -2.994) 8.827 2.164 ( -8.304 0.000 2.994) 8.827 2.180 ( -0.184 0.000 -2.574) 2.581 2.180 ( -0.184 0.000 2.574) 2.581 2.334 ( -1.260 0.000 -1.928) 2.303 2.334 ( -1.260 0.000 1.928) 2.303 2.348 ( 4.744 0.000 -4.309) 6.409 2.348 ( 4.744 0.000 4.309) 6.409 2.544 ( 0.520 0.000 -0.676) 0.852 2.544 ( 0.520 0.000 0.676) 0.852 2.560 ( 2.888 0.000 -0.052) 2.889 2.560 ( 2.888 0.000 0.052) 2.889 2.593 ( 4.021 0.000 -4.567) 6.085 2.593 ( 4.021 0.000 4.567) 6.085 2.678 ( -0.758 0.000 -0.896) 1.174 2.678 ( -0.758 0.000 0.896) 1.174 2.707 ( -0.200 0.000 -5.087) 5.091 2.707 ( -0.200 0.000 5.087) 5.091 2.841 ( 0.223 0.000 -0.309) 0.381 2.841 ( 0.223 0.000 0.309) 0.381 2.856 ( -2.873 0.000 -1.894) 3.441 2.856 ( -2.873 0.000 1.894) 3.441 2.967 ( 1.522 0.000 -1.840) 2.388 2.967 ( 1.522 0.000 1.840) 2.388 3.003 ( -1.844 0.000 -1.183) 2.191 3.003 ( -1.844 0.000 1.183) 2.191 3.096 ( 1.503 0.000 -2.894) 3.261 3.096 ( 1.503 0.000 2.894) 3.261 3.182 ( -7.185 0.000 -1.097) 7.269 3.182 ( -7.185 0.000 1.097) 7.269 3.264 ( 0.140 0.000 -2.225) 2.230 3.264 ( 0.140 0.000 2.225) 2.230 3.279 ( 2.748 0.000 -1.129) 2.971 3.279 ( 2.748 0.000 1.129) 2.971 3.351 ( 2.434 0.000 -1.235) 2.730 3.351 ( 2.434 0.000 1.235) 2.730 3.352 ( 0.366 0.000 -1.391) 1.438 3.352 ( 0.366 0.000 1.391) 1.438 3.524 ( -0.616 0.000 -1.161) 1.314 3.524 ( -0.616 0.000 1.161) 1.314 3.526 ( 1.461 0.000 -2.636) 3.014 3.526 ( 1.461 0.000 2.636) 3.014 3.630 ( -1.695 0.000 -0.282) 1.719 3.630 ( -1.695 0.000 0.282) 1.719 3.709 ( -2.537 0.000 -2.295) 3.421 3.709 ( -2.537 0.000 2.295) 3.421 3.868 ( -0.247 0.000 -3.490) 3.499 3.868 ( -0.247 0.000 3.490) 3.499 4.237 ( 1.603 0.000 -3.017) 3.416 4.237 ( 1.603 0.000 3.017) 3.416 4.254 ( 0.218 0.000 -2.836) 2.844 4.254 ( 0.218 0.000 2.836) 2.844 4.426 ( 4.934 0.000 -1.130) 5.061 4.426 ( 4.934 0.000 1.130) 5.061 4.558 ( -5.318 0.000 -1.197) 5.451 4.558 ( -5.318 0.000 1.197) 5.451 4.921 ( -1.278 0.000 -1.136) 1.710 4.921 ( -1.278 0.000 1.136) 1.710 5.063 ( 0.322 0.000 -1.224) 1.265 5.063 ( 0.322 0.000 1.224) 1.265 5.592 ( -0.357 0.000 -0.034) 0.359 5.592 ( -0.357 0.000 0.034) 0.359 5.848 ( 0.046 0.000 -1.059) 1.060 5.848 ( 0.046 0.000 1.059) 1.060 6.200 ( -0.174 0.000 -0.818) 0.836 6.200 ( -0.174 0.000 0.818) 0.836 10.883 ( -0.075 0.000 -0.349) 0.357 10.883 ( -0.075 0.000 0.349) 0.357 10.990 ( -0.329 0.000 -0.142) 0.359 10.990 ( -0.329 0.000 0.142) 0.359 11.184 ( -0.145 0.000 -0.199) 0.246 11.184 ( -0.145 0.000 0.199) 0.246 11.878 ( -0.084 0.000 -0.459) 0.466 11.878 ( -0.084 0.000 0.459) 0.466 12.255 ( 2.563 0.000 -0.177) 2.569 12.255 ( 2.563 0.000 0.177) 2.569 13.289 ( -2.468 0.000 -2.623) 3.601 13.289 ( -2.468 0.000 2.623) 3.601 13.635 ( 1.194 0.000 -0.622) 1.347 13.635 ( 1.194 0.000 0.622) 1.347 13.956 ( 0.394 0.000 -0.899) 0.981 13.956 ( 0.394 0.000 0.899) 0.981 14.875 ( 2.708 0.000 -5.183) 5.848 14.875 ( 2.708 0.000 5.183) 5.848 16.108 ( -1.808 0.000 -0.691) 1.935 16.108 ( -1.808 0.000 0.691) 1.935 16.860 ( -1.464 0.000 -2.264) 2.696 16.860 ( -1.464 0.000 2.264) 2.696 18.114 ( 0.799 0.000 -0.351) 0.872 18.114 ( 0.799 0.000 0.351) 0.872 ======================= Grid point 84 (29/36) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.000 4.691 -11.322) 12.255 0.868 ( 0.000 4.691 11.322) 12.255 0.975 ( 0.000 17.420 -5.924) 18.400 0.975 ( 0.000 17.420 5.924) 18.400 1.195 ( 0.000 -6.378 -3.447) 7.250 1.195 ( 0.000 -6.378 3.447) 7.250 1.403 ( 0.000 -4.005 -1.659) 4.336 1.403 ( 0.000 -4.005 1.659) 4.336 1.587 ( 0.000 2.787 -9.971) 10.353 1.587 ( 0.000 2.787 9.971) 10.353 1.767 ( 0.000 2.551 -8.760) 9.124 1.767 ( 0.000 2.551 8.760) 9.124 1.807 ( 0.000 4.932 -0.312) 4.942 1.807 ( 0.000 4.932 0.312) 4.942 1.905 ( 0.000 6.918 -0.840) 6.969 1.905 ( 0.000 6.918 0.840) 6.969 2.014 ( 0.000 0.741 -1.075) 1.306 2.014 ( 0.000 0.741 1.075) 1.306 2.206 ( 0.000 4.911 -0.010) 4.911 2.206 ( 0.000 4.911 0.010) 4.911 2.283 ( 0.000 -3.630 -1.488) 3.923 2.283 ( 0.000 -3.630 1.488) 3.923 2.319 ( 0.000 2.751 -2.023) 3.414 2.319 ( 0.000 2.751 2.023) 3.414 2.362 ( 0.000 -4.735 -1.199) 4.885 2.362 ( 0.000 -4.735 1.199) 4.885 2.465 ( 0.000 -0.165 -2.183) 2.189 2.465 ( 0.000 -0.165 2.183) 2.189 2.543 ( 0.000 -4.666 -0.460) 4.689 2.543 ( 0.000 -4.666 0.460) 4.689 2.560 ( 0.000 -0.686 -3.146) 3.220 2.560 ( 0.000 -0.686 3.146) 3.220 2.720 ( 0.000 -2.282 -2.582) 3.446 2.720 ( 0.000 -2.282 2.582) 3.446 2.756 ( 0.000 -1.775 -1.577) 2.374 2.756 ( 0.000 -1.775 1.577) 2.374 2.831 ( 0.000 -6.947 -6.536) 9.538 2.831 ( 0.000 -6.947 6.536) 9.538 2.876 ( 0.000 -6.826 -1.213) 6.933 2.876 ( 0.000 -6.826 1.213) 6.933 2.928 ( 0.000 2.906 -1.528) 3.283 2.928 ( 0.000 2.906 1.528) 3.283 3.005 ( 0.000 1.584 -4.440) 4.714 3.005 ( 0.000 1.584 4.440) 4.714 3.135 ( 0.000 3.941 -2.042) 4.439 3.135 ( 0.000 3.941 2.042) 4.439 3.149 ( 0.000 2.892 -0.561) 2.946 3.149 ( 0.000 2.892 0.561) 2.946 3.179 ( 0.000 -0.365 -0.590) 0.694 3.179 ( 0.000 -0.365 0.590) 0.694 3.211 ( 0.000 -0.157 -2.385) 2.390 3.211 ( 0.000 -0.157 2.385) 2.390 3.343 ( 0.000 3.020 -0.133) 3.023 3.343 ( 0.000 3.020 0.133) 3.023 3.415 ( 0.000 -3.300 -0.954) 3.435 3.415 ( 0.000 -3.300 0.954) 3.435 3.490 ( 0.000 3.650 -0.546) 3.691 3.490 ( 0.000 3.650 0.546) 3.691 3.583 ( 0.000 -0.879 -3.994) 4.089 3.583 ( 0.000 -0.879 3.994) 4.089 3.716 ( 0.000 -2.714 -1.259) 2.992 3.716 ( 0.000 -2.714 1.259) 2.992 3.808 ( 0.000 -2.216 -0.754) 2.341 3.808 ( 0.000 -2.216 0.754) 2.341 4.003 ( 0.000 1.728 -2.129) 2.742 4.003 ( 0.000 1.728 2.129) 2.742 4.025 ( 0.000 2.693 -3.631) 4.521 4.025 ( 0.000 2.693 3.631) 4.521 4.163 ( 0.000 0.883 -1.083) 1.397 4.163 ( 0.000 0.883 1.083) 1.397 4.360 ( 0.000 -2.751 -2.145) 3.489 4.360 ( 0.000 -2.751 2.145) 3.489 4.606 ( 0.000 -7.740 -1.010) 7.806 4.606 ( 0.000 -7.740 1.010) 7.806 4.863 ( 0.000 -4.689 -0.479) 4.713 4.863 ( 0.000 -4.689 0.479) 4.713 5.272 ( 0.000 8.990 -1.537) 9.120 5.272 ( 0.000 8.990 1.537) 9.120 5.610 ( 0.000 -1.205 -0.838) 1.468 5.610 ( 0.000 -1.205 0.838) 1.468 5.899 ( 0.000 4.693 -4.480) 6.488 5.899 ( 0.000 4.693 4.480) 6.488 6.166 ( 0.000 -4.320 -3.544) 5.588 6.166 ( 0.000 -4.320 3.544) 5.588 10.964 ( 0.000 7.300 -1.537) 7.460 10.964 ( 0.000 7.300 1.537) 7.460 11.116 ( 0.000 6.130 -0.223) 6.135 11.116 ( 0.000 6.130 0.223) 6.135 11.245 ( 0.000 0.978 -0.246) 1.008 11.245 ( 0.000 0.978 0.246) 1.008 11.707 ( 0.000 -14.242 -1.454) 14.316 11.707 ( 0.000 -14.242 1.454) 14.316 12.269 ( 0.000 23.985 -4.259) 24.360 12.269 ( 0.000 23.985 4.259) 24.360 13.460 ( 0.000 -9.308 -2.912) 9.753 13.460 ( 0.000 -9.308 2.912) 9.753 13.573 ( 0.000 2.245 -2.177) 3.127 13.573 ( 0.000 2.245 2.177) 3.127 13.926 ( 0.000 -7.606 -8.330) 11.280 13.926 ( 0.000 -7.606 8.330) 11.280 14.617 ( 0.000 13.771 -14.312) 19.861 14.617 ( 0.000 13.771 14.312) 19.861 15.975 ( 0.000 -22.468 -8.053) 23.868 15.975 ( 0.000 -22.468 8.053) 23.868 17.308 ( 0.000 19.275 -5.754) 20.115 17.308 ( 0.000 19.275 5.754) 20.115 17.948 ( 0.000 -7.882 -1.356) 7.997 17.948 ( 0.000 -7.882 1.356) 7.997 ======================= Grid point 86 (30/36) ======================= q-point: ( 0.14 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 6.643 7.250 -8.314) 12.877 0.960 ( 6.643 7.250 8.314) 12.877 1.019 ( 5.361 13.570 -6.655) 16.037 1.019 ( 5.361 13.570 6.655) 16.037 1.250 ( 5.346 -4.114 -2.818) 7.311 1.250 ( 5.346 -4.114 2.818) 7.311 1.423 ( 2.093 -3.635 -3.612) 5.536 1.423 ( 2.093 -3.635 3.612) 5.536 1.590 ( 0.323 1.155 -6.568) 6.677 1.590 ( 0.323 1.155 6.568) 6.677 1.793 ( 2.285 2.748 -5.088) 6.218 1.793 ( 2.285 2.748 5.088) 6.218 1.827 ( 1.945 1.813 -1.669) 3.139 1.827 ( 1.945 1.813 1.669) 3.139 1.931 ( 2.225 7.539 -3.202) 8.487 1.931 ( 2.225 7.539 3.202) 8.487 2.040 ( 2.993 1.536 -4.247) 5.418 2.040 ( 2.993 1.536 4.247) 5.418 2.188 ( -1.604 3.988 -1.306) 4.492 2.188 ( -1.604 3.988 1.306) 4.492 2.286 ( -0.272 -0.772 -4.821) 4.890 2.286 ( -0.272 -0.772 4.821) 4.890 2.316 ( 0.279 -0.071 -0.992) 1.033 2.316 ( 0.279 -0.071 0.992) 1.033 2.372 ( 0.602 -3.488 -2.849) 4.543 2.372 ( 0.602 -3.488 2.849) 4.543 2.460 ( -0.392 1.124 -3.276) 3.486 2.460 ( -0.392 1.124 3.276) 3.486 2.533 ( -0.888 -3.316 -1.198) 3.636 2.533 ( -0.888 -3.316 1.198) 3.636 2.574 ( 0.629 0.039 -0.329) 0.711 2.574 ( 0.629 0.039 0.329) 0.711 2.687 ( -3.224 -3.348 -1.805) 4.987 2.687 ( -3.224 -3.348 1.805) 4.987 2.753 ( -0.334 -1.221 -0.652) 1.424 2.753 ( -0.334 -1.221 0.652) 1.424 2.787 ( -2.735 -7.266 -5.388) 9.451 2.787 ( -2.735 -7.266 5.388) 9.451 2.868 ( -0.067 -6.831 -1.342) 6.962 2.868 ( -0.067 -6.831 1.342) 6.962 2.947 ( 1.358 3.907 -2.681) 4.929 2.947 ( 1.358 3.907 2.681) 4.929 3.020 ( -0.753 0.632 -3.592) 3.724 3.020 ( -0.753 0.632 3.592) 3.724 3.078 ( -2.792 -0.163 -0.702) 2.884 3.078 ( -2.792 -0.163 0.702) 2.884 3.141 ( -0.244 0.985 -2.187) 2.412 3.141 ( -0.244 0.985 2.187) 2.412 3.199 ( -0.011 -0.018 -1.452) 1.452 3.199 ( -0.011 -0.018 1.452) 1.452 3.223 ( 3.018 3.041 -0.862) 4.370 3.223 ( 3.018 3.041 0.862) 4.370 3.357 ( 0.656 -0.383 -0.416) 0.866 3.357 ( 0.656 -0.383 0.416) 0.866 3.433 ( 1.005 -0.832 -2.081) 2.456 3.433 ( 1.005 -0.832 2.081) 2.456 3.532 ( 3.118 3.833 -0.489) 4.965 3.532 ( 3.118 3.833 0.489) 4.965 3.573 ( -1.000 -0.978 -2.146) 2.561 3.573 ( -1.000 -0.978 2.146) 2.561 3.686 ( -3.574 0.479 -1.100) 3.770 3.686 ( -3.574 0.479 1.100) 3.770 3.775 ( -0.878 -3.039 -2.316) 3.920 3.775 ( -0.878 -3.039 2.316) 3.920 3.977 ( -2.104 3.025 -4.131) 5.535 3.977 ( -2.104 3.025 4.131) 5.535 4.084 ( 4.394 1.022 -2.069) 4.963 4.084 ( 4.394 1.022 2.069) 4.963 4.186 ( 1.876 0.112 -1.109) 2.183 4.186 ( 1.876 0.112 1.109) 2.183 4.353 ( -0.678 -2.676 -1.784) 3.286 4.353 ( -0.678 -2.676 1.784) 3.286 4.607 ( -0.053 -6.973 -0.208) 6.977 4.607 ( -0.053 -6.973 0.208) 6.977 4.840 ( -2.322 -4.958 -0.388) 5.489 4.840 ( -2.322 -4.958 0.388) 5.489 5.267 ( -0.407 9.199 -1.073) 9.270 5.267 ( -0.407 9.199 1.073) 9.270 5.600 ( -0.931 -1.577 -0.762) 1.983 5.600 ( -0.931 -1.577 0.762) 1.983 5.899 ( -0.009 4.708 -4.056) 6.214 5.899 ( -0.009 4.708 4.056) 6.214 6.161 ( -0.463 -4.452 -3.285) 5.552 6.161 ( -0.463 -4.452 3.285) 5.552 10.971 ( 0.618 7.536 -1.461) 7.701 10.971 ( 0.618 7.536 1.461) 7.701 11.101 ( -1.336 6.281 -0.216) 6.425 11.101 ( -1.336 6.281 0.216) 6.425 11.235 ( -0.901 0.837 -0.385) 1.289 11.235 ( -0.901 0.837 0.385) 1.289 11.707 ( -0.041 -14.318 -1.374) 14.384 11.707 ( -0.041 -14.318 1.374) 14.384 12.307 ( 3.701 22.668 -3.561) 23.242 12.307 ( 3.701 22.668 3.561) 23.242 13.391 ( -5.968 -10.520 -3.911) 12.712 13.391 ( -5.968 -10.520 3.911) 12.712 13.599 ( 2.849 4.749 -2.746) 6.181 13.599 ( 2.849 4.749 2.746) 6.181 14.021 ( 7.844 -2.806 -4.943) 9.687 14.021 ( 7.844 -2.806 4.943) 9.687 14.610 ( -0.431 8.980 -14.524) 17.082 14.610 ( -0.431 8.980 14.524) 17.082 15.908 ( -6.230 -24.480 -7.894) 26.465 15.908 ( -6.230 -24.480 7.894) 26.465 17.292 ( -1.442 20.449 -5.054) 21.114 17.292 ( -1.442 20.449 5.054) 21.114 17.962 ( 1.288 -8.226 -1.315) 8.429 17.962 ( 1.288 -8.226 1.315) 8.429 ======================= Grid point 88 (31/36) ======================= q-point: ( 0.29 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 3.946 14.578 -6.083) 16.281 1.055 ( 3.946 14.578 6.083) 16.281 1.157 ( 6.121 4.384 -10.377) 12.821 1.157 ( 6.121 4.384 10.377) 12.821 1.372 ( 6.089 1.361 -0.984) 6.316 1.372 ( 6.089 1.361 0.984) 6.316 1.488 ( 4.559 -1.814 -3.511) 6.033 1.488 ( 4.559 -1.814 3.511) 6.033 1.608 ( 1.700 -2.550 -0.635) 3.130 1.608 ( 1.700 -2.550 0.635) 3.130 1.827 ( 0.840 2.024 -1.875) 2.884 1.827 ( 0.840 2.024 1.875) 2.884 1.880 ( 3.368 -1.943 -1.627) 4.215 1.880 ( 3.368 -1.943 1.627) 4.215 1.975 ( 2.204 7.214 -2.325) 7.893 1.975 ( 2.204 7.214 2.325) 7.893 2.095 ( -0.087 -1.108 -3.980) 4.132 2.095 ( -0.087 -1.108 3.980) 4.132 2.183 ( 2.379 5.144 -5.671) 8.018 2.183 ( 2.379 5.144 5.671) 8.018 2.270 ( -0.803 2.195 -1.082) 2.576 2.270 ( -0.803 2.195 1.082) 2.576 2.328 ( -1.379 0.223 -6.181) 6.337 2.328 ( -1.379 0.223 6.181) 6.337 2.360 ( -0.153 -3.087 -1.759) 3.556 2.360 ( -0.153 -3.087 1.759) 3.556 2.456 ( -0.151 1.230 -3.706) 3.908 2.456 ( -0.151 1.230 3.706) 3.908 2.517 ( -0.884 -2.879 -2.533) 3.936 2.517 ( -0.884 -2.879 2.533) 3.936 2.554 ( -2.486 -0.180 -2.646) 3.635 2.554 ( -2.486 -0.180 2.646) 3.635 2.640 ( 0.296 -2.575 -1.311) 2.905 2.640 ( 0.296 -2.575 1.311) 2.905 2.729 ( -2.089 -3.183 -4.625) 5.990 2.729 ( -2.089 -3.183 4.625) 5.990 2.767 ( 0.959 -4.388 -2.168) 4.987 2.767 ( 0.959 -4.388 2.168) 4.987 2.902 ( 2.887 -5.255 -2.345) 6.438 2.902 ( 2.887 -5.255 2.345) 6.438 2.938 ( -1.719 1.059 -1.340) 2.423 2.938 ( -1.719 1.059 1.340) 2.423 2.979 ( -2.469 0.885 -0.819) 2.747 2.979 ( -2.469 0.885 0.819) 2.747 3.071 ( 1.680 -2.447 -1.055) 3.150 3.071 ( 1.680 -2.447 1.055) 3.150 3.164 ( 2.021 -0.994 -1.077) 2.497 3.164 ( 2.021 -0.994 1.077) 2.497 3.205 ( 0.053 0.523 -0.570) 0.775 3.205 ( 0.053 0.523 0.570) 0.775 3.278 ( 1.660 -0.778 -1.095) 2.136 3.278 ( 1.660 -0.778 1.095) 2.136 3.360 ( 0.485 0.206 -1.713) 1.792 3.360 ( 0.485 0.206 1.713) 1.792 3.434 ( -1.733 2.937 -0.891) 3.524 3.434 ( -1.733 2.937 0.891) 3.524 3.510 ( -3.197 2.633 -0.320) 4.154 3.510 ( -3.197 2.633 0.320) 4.154 3.592 ( 1.528 0.979 -1.574) 2.402 3.592 ( 1.528 0.979 1.574) 2.402 3.640 ( -0.689 1.086 -1.212) 1.767 3.640 ( -0.689 1.086 1.212) 1.767 3.767 ( -0.276 -1.597 -2.167) 2.706 3.767 ( -0.276 -1.597 2.167) 2.706 3.933 ( -2.406 4.446 -6.101) 7.923 3.933 ( -2.406 4.446 6.101) 7.923 4.175 ( 4.403 -0.357 -3.605) 5.701 4.175 ( 4.403 -0.357 3.605) 5.701 4.222 ( 1.884 -0.227 -0.921) 2.109 4.222 ( 1.884 -0.227 0.921) 2.109 4.341 ( 0.019 -2.910 -2.435) 3.795 4.341 ( 0.019 -2.910 2.435) 3.795 4.593 ( -1.560 -5.194 -1.588) 5.651 4.593 ( -1.560 -5.194 1.588) 5.651 4.780 ( -3.553 -6.197 -0.314) 7.150 4.780 ( -3.553 -6.197 0.314) 7.150 5.262 ( -0.016 9.775 -0.368) 9.782 5.262 ( -0.016 9.775 0.368) 9.782 5.580 ( -1.054 -2.283 -0.507) 2.565 5.580 ( -1.054 -2.283 0.507) 2.565 5.898 ( -0.094 4.582 -2.875) 5.410 5.898 ( -0.094 4.582 2.875) 5.410 6.150 ( -0.508 -4.682 -2.375) 5.274 6.150 ( -0.508 -4.682 2.375) 5.274 10.985 ( 0.722 7.998 -1.090) 8.105 10.985 ( 0.722 7.998 1.090) 8.105 11.071 ( -1.500 6.640 -0.231) 6.811 11.071 ( -1.500 6.640 0.231) 6.811 11.215 ( -1.064 0.238 -0.401) 1.162 11.215 ( -1.064 0.238 0.401) 1.162 11.704 ( -0.242 -14.491 -1.058) 14.532 11.704 ( -0.242 -14.491 1.058) 14.532 12.394 ( 4.659 20.001 -2.207) 20.655 12.394 ( 4.659 20.001 2.207) 20.655 13.274 ( -5.345 -9.740 -5.223) 12.277 13.274 ( -5.345 -9.740 5.223) 12.277 13.667 ( 3.535 7.649 -2.475) 8.782 13.667 ( 3.535 7.649 2.475) 8.782 14.171 ( 6.749 9.862 -3.024) 12.327 14.171 ( 6.749 9.862 3.024) 12.327 14.607 ( 0.086 -4.901 -13.164) 14.047 14.607 ( 0.086 -4.901 13.164) 14.047 15.773 ( -6.625 -28.084 -6.012) 29.475 15.773 ( -6.625 -28.084 6.012) 29.475 17.260 ( -1.626 22.681 -3.296) 22.977 17.260 ( -1.626 22.681 3.296) 22.977 17.990 ( 1.468 -8.975 -1.020) 9.152 17.990 ( 1.468 -8.975 1.020) 9.152 ======================= Grid point 90 (32/36) ======================= q-point: ( 0.43 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 1.705 16.879 -1.237) 17.010 1.113 ( 1.705 16.879 1.237) 17.010 1.229 ( 1.634 0.596 -5.482) 5.751 1.229 ( 1.634 0.596 5.482) 5.751 1.453 ( 2.014 3.623 -0.353) 4.160 1.453 ( 2.014 3.623 0.353) 4.160 1.577 ( 3.904 1.693 -3.021) 5.219 1.577 ( 3.904 1.693 3.021) 5.219 1.636 ( 0.111 -2.354 -0.256) 2.371 1.636 ( 0.111 -2.354 0.256) 2.371 1.842 ( 1.150 1.258 -2.919) 3.381 1.842 ( 1.150 1.258 2.919) 3.381 1.931 ( 0.639 -4.970 -1.688) 5.287 1.931 ( 0.639 -4.970 1.688) 5.287 2.030 ( 4.529 3.670 -4.902) 7.617 2.030 ( 4.529 3.670 4.902) 7.617 2.089 ( 0.864 4.933 -2.083) 5.424 2.089 ( 0.864 4.933 2.083) 5.424 2.151 ( -5.948 2.364 -4.846) 8.028 2.151 ( -5.948 2.364 4.846) 8.028 2.227 ( -3.265 1.964 -4.052) 5.562 2.227 ( -3.265 1.964 4.052) 5.562 2.320 ( 1.663 -2.616 -0.690) 3.176 2.320 ( 1.663 -2.616 0.690) 3.176 2.369 ( -0.855 1.605 -0.567) 1.905 2.369 ( -0.855 1.605 0.567) 1.905 2.465 ( 1.367 -3.993 -0.246) 4.228 2.465 ( 1.367 -3.993 0.246) 4.228 2.485 ( -1.131 -4.899 -1.940) 5.389 2.485 ( -1.131 -4.899 1.940) 5.389 2.549 ( 0.971 -2.086 -1.658) 2.836 2.549 ( 0.971 -2.086 1.658) 2.836 2.671 ( 1.700 -2.278 -1.666) 3.295 2.671 ( 1.700 -2.278 1.666) 3.295 2.701 ( -1.104 -3.466 -3.657) 5.158 2.701 ( -1.104 -3.466 3.657) 5.158 2.820 ( 4.378 -0.348 -1.607) 4.676 2.820 ( 4.378 -0.348 1.607) 4.676 2.886 ( -2.310 0.174 -1.431) 2.722 2.886 ( -2.310 0.174 1.431) 2.722 2.943 ( -0.650 0.518 -0.960) 1.269 2.943 ( -0.650 0.518 0.960) 1.269 2.964 ( 1.438 -2.399 -0.650) 2.871 2.964 ( 1.438 -2.399 0.650) 2.871 3.109 ( 1.370 -1.726 -0.513) 2.262 3.109 ( 1.370 -1.726 0.513) 2.262 3.154 ( -3.366 1.654 -1.807) 4.163 3.154 ( -3.366 1.654 1.807) 4.163 3.204 ( 0.322 -1.824 -2.067) 2.775 3.204 ( 0.322 -1.824 2.067) 2.775 3.279 ( -0.485 -4.038 -1.119) 4.218 3.279 ( -0.485 -4.038 1.119) 4.218 3.383 ( 1.037 1.084 -0.380) 1.547 3.383 ( 1.037 1.084 0.380) 1.547 3.415 ( 1.316 3.462 -1.823) 4.128 3.415 ( 1.316 3.462 1.823) 4.128 3.465 ( -1.797 3.940 -0.927) 4.428 3.465 ( -1.797 3.940 0.927) 4.428 3.587 ( -1.672 -3.064 -0.059) 3.491 3.587 ( -1.672 -3.064 0.059) 3.491 3.636 ( 0.090 2.737 -0.901) 2.883 3.636 ( 0.090 2.737 0.901) 2.883 3.794 ( 3.410 3.003 -3.069) 5.483 3.794 ( 3.410 3.003 3.069) 5.483 3.873 ( -3.903 4.386 -5.519) 8.058 3.873 ( -3.903 4.386 5.519) 8.058 4.219 ( 0.638 -2.263 -2.191) 3.214 4.219 ( 0.638 -2.263 2.191) 3.214 4.256 ( 0.757 0.485 -0.845) 1.234 4.256 ( 0.757 0.485 0.845) 1.234 4.384 ( 3.794 -4.165 -0.907) 5.706 4.384 ( 3.794 -4.165 0.907) 5.706 4.546 ( -2.850 -1.023 -1.773) 3.509 4.546 ( -2.850 -1.023 1.773) 3.509 4.718 ( -2.121 -9.145 -0.353) 9.394 4.718 ( -2.121 -9.145 0.353) 9.394 5.266 ( 0.247 10.436 -0.128) 10.440 5.266 ( 0.247 10.436 0.128) 10.440 5.564 ( -0.496 -2.860 -0.171) 2.907 5.564 ( -0.496 -2.860 0.171) 2.907 5.896 ( -0.071 4.383 -1.052) 4.508 5.896 ( -0.071 4.383 1.052) 4.508 6.143 ( -0.202 -4.815 -0.867) 4.897 6.143 ( -0.202 -4.815 0.867) 4.897 10.993 ( 0.118 8.417 -0.377) 8.427 10.993 ( 0.118 8.417 0.377) 8.427 11.052 ( -0.427 6.824 -0.163) 6.839 11.052 ( -0.427 6.824 0.163) 6.839 11.199 ( -0.457 -0.420 -0.172) 0.644 11.199 ( -0.457 -0.420 0.172) 0.644 11.700 ( -0.155 -14.714 -0.412) 14.721 11.700 ( -0.155 -14.714 0.412) 14.721 12.464 ( 2.052 18.228 -0.760) 18.359 12.464 ( 2.052 18.228 0.760) 18.359 13.200 ( -2.045 -8.574 -2.245) 9.096 13.200 ( -2.045 -8.574 2.245) 9.096 13.717 ( 1.411 9.316 -0.991) 9.474 13.717 ( 1.411 9.316 0.991) 9.474 14.267 ( 2.804 23.873 -1.947) 24.116 14.267 ( 2.804 23.873 1.947) 24.116 14.608 ( -0.089 -20.331 -5.877) 21.164 14.608 ( -0.089 -20.331 5.877) 21.164 15.679 ( -2.583 -30.069 -2.234) 30.263 15.679 ( -2.583 -30.069 2.234) 30.263 17.237 ( -0.678 24.201 -1.123) 24.236 17.237 ( -0.678 24.201 1.123) 24.236 18.012 ( 0.617 -9.554 -0.386) 9.582 18.012 ( 0.617 -9.554 0.386) 9.582 ======================= Grid point 98 (33/36) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 0.000 -0.000) 0.000 0.991 ( 0.000 -0.000 0.000) 0.000 1.025 ( 0.000 -0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 -0.000 0.000) 0.000 1.301 ( 0.000 -0.000 0.000) 0.000 1.301 ( 0.000 0.000 -0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 -0.000 -0.000) 0.000 1.933 ( 0.000 0.000 -0.000) 0.000 1.969 ( 0.000 -0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 -0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 -0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 -0.000 -0.000) 0.000 2.218 ( 0.000 -0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 -0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 -0.000 0.000) 0.000 2.463 ( 0.000 -0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 -0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 -0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 -0.000 0.000) 0.000 2.737 ( 0.000 -0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 -0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 -0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 -0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 -0.000 -0.000) 0.000 3.191 ( 0.000 -0.000 0.000) 0.000 3.272 ( 0.000 -0.000 -0.000) 0.000 3.272 ( 0.000 0.000 -0.000) 0.000 3.279 ( 0.000 -0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 -0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 -0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.503 ( 0.000 0.000 0.000) 0.000 4.503 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 -0.000 0.000) 0.000 6.080 ( 0.000 -0.000 0.000) 0.000 11.075 ( 0.000 0.000 0.000) 0.000 11.075 ( 0.000 0.000 0.000) 0.000 11.210 ( 0.000 0.000 0.000) 0.000 11.210 ( 0.000 0.000 0.000) 0.000 11.315 ( 0.000 -0.000 0.000) 0.000 11.315 ( 0.000 0.000 0.000) 0.000 11.424 ( 0.000 -0.000 0.000) 0.000 11.424 ( 0.000 0.000 0.000) 0.000 12.703 ( 0.000 0.000 0.000) 0.000 12.703 ( 0.000 0.000 0.000) 0.000 13.197 ( 0.000 0.000 0.000) 0.000 13.197 ( 0.000 0.000 0.000) 0.000 13.657 ( 0.000 0.000 0.000) 0.000 13.657 ( 0.000 0.000 0.000) 0.000 13.751 ( 0.000 -0.000 0.000) 0.000 13.751 ( 0.000 -0.000 0.000) 0.000 14.931 ( 0.000 0.000 0.000) 0.000 14.931 ( 0.000 0.000 0.000) 0.000 15.603 ( 0.000 0.000 0.000) 0.000 15.603 ( 0.000 0.000 0.000) 0.000 17.686 ( 0.000 -0.000 0.000) 0.000 17.686 ( 0.000 -0.000 0.000) 0.000 17.706 ( 0.000 0.000 0.000) 0.000 17.706 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 102 (34/36) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 6.251 -0.000 -0.000) 6.251 1.064 ( 6.251 0.000 -0.000) 6.251 1.102 ( 6.533 -0.000 0.000) 6.533 1.102 ( 6.533 0.000 0.000) 6.533 1.284 ( 4.247 -0.000 0.000) 4.247 1.284 ( 4.247 0.000 0.000) 4.247 1.341 ( 4.542 -0.000 0.000) 4.542 1.341 ( 4.542 0.000 0.000) 4.542 1.670 ( 1.913 -0.000 0.000) 1.913 1.670 ( 1.913 0.000 0.000) 1.913 1.796 ( -1.520 -0.000 0.000) 1.520 1.796 ( -1.520 0.000 -0.000) 1.520 1.929 ( -0.951 -0.000 -0.000) 0.951 1.929 ( -0.951 0.000 -0.000) 0.951 1.948 ( -0.752 0.000 0.000) 0.752 1.948 ( -0.752 0.000 0.000) 0.752 2.092 ( 5.051 -0.000 -0.000) 5.051 2.092 ( 5.051 0.000 -0.000) 5.051 2.212 ( -0.388 -0.000 0.000) 0.388 2.212 ( -0.388 0.000 0.000) 0.388 2.238 ( 2.091 -0.000 -0.000) 2.091 2.238 ( 2.091 0.000 -0.000) 2.091 2.320 ( 0.573 -0.000 0.000) 0.573 2.320 ( 0.573 0.000 0.000) 0.573 2.393 ( -0.673 -0.000 0.000) 0.673 2.393 ( -0.673 0.000 0.000) 0.673 2.463 ( 0.207 -0.000 -0.000) 0.207 2.463 ( 0.207 0.000 -0.000) 0.207 2.517 ( 1.643 -0.000 0.000) 1.643 2.517 ( 1.643 0.000 0.000) 1.643 2.544 ( 1.141 -0.000 -0.000) 1.141 2.544 ( 1.141 0.000 -0.000) 1.141 2.626 ( -3.502 -0.000 0.000) 3.502 2.626 ( -3.502 0.000 0.000) 3.502 2.680 ( -3.227 -0.000 0.000) 3.227 2.680 ( -3.227 0.000 0.000) 3.227 2.744 ( 0.930 -0.000 -0.000) 0.930 2.744 ( 0.930 0.000 -0.000) 0.930 2.772 ( -1.547 -0.000 0.000) 1.547 2.772 ( -1.547 0.000 0.000) 1.547 2.987 ( 2.221 -0.000 0.000) 2.221 2.987 ( 2.221 0.000 0.000) 2.221 3.034 ( -0.753 -0.000 -0.000) 0.753 3.034 ( -0.753 0.000 -0.000) 0.753 3.091 ( -6.731 -0.000 -0.000) 6.731 3.091 ( -6.731 0.000 -0.000) 6.731 3.170 ( -0.931 -0.000 0.000) 0.931 3.170 ( -0.931 0.000 0.000) 0.931 3.195 ( 0.726 -0.000 -0.000) 0.726 3.195 ( 0.726 0.000 -0.000) 0.726 3.260 ( -1.102 -0.000 -0.000) 1.102 3.260 ( -1.102 0.000 0.000) 1.102 3.332 ( 3.153 -0.000 0.000) 3.153 3.332 ( 3.153 0.000 0.000) 3.153 3.419 ( 1.440 -0.000 0.000) 1.440 3.419 ( 1.440 0.000 0.000) 1.440 3.570 ( -0.289 -0.000 0.000) 0.289 3.570 ( -0.289 0.000 0.000) 0.289 3.575 ( 2.817 -0.000 -0.000) 2.817 3.575 ( 2.817 0.000 -0.000) 2.817 3.695 ( 0.496 -0.000 0.000) 0.496 3.695 ( 0.496 0.000 0.000) 0.496 3.744 ( -2.362 0.000 0.000) 2.362 3.744 ( -2.362 0.000 0.000) 2.362 4.002 ( -0.781 0.000 0.000) 0.781 4.002 ( -0.781 -0.000 0.000) 0.781 4.090 ( 2.947 0.000 0.000) 2.947 4.090 ( 2.947 0.000 0.000) 2.947 4.205 ( 1.428 -0.000 -0.000) 1.428 4.205 ( 1.428 0.000 -0.000) 1.428 4.312 ( -0.850 -0.000 0.000) 0.850 4.312 ( -0.850 0.000 0.000) 0.850 4.509 ( 0.392 -0.000 -0.000) 0.392 4.509 ( 0.392 0.000 0.000) 0.392 4.794 ( -2.352 -0.000 0.000) 2.352 4.794 ( -2.352 0.000 0.000) 2.352 5.380 ( 0.175 -0.000 0.000) 0.175 5.380 ( 0.175 0.000 0.000) 0.175 5.571 ( -1.665 -0.000 0.000) 1.665 5.571 ( -1.665 0.000 0.000) 1.665 5.994 ( 0.350 0.000 -0.000) 0.350 5.994 ( 0.350 0.000 -0.000) 0.350 6.070 ( -1.003 -0.000 0.000) 1.003 6.070 ( -1.003 0.000 0.000) 1.003 11.085 ( 0.902 -0.000 -0.000) 0.902 11.085 ( 0.902 0.000 -0.000) 0.902 11.196 ( -1.302 -0.000 0.000) 1.302 11.196 ( -1.302 0.000 0.000) 1.302 11.312 ( -0.249 -0.000 0.000) 0.249 11.312 ( -0.249 0.000 0.000) 0.249 11.417 ( -0.779 -0.000 0.000) 0.779 11.417 ( -0.779 0.000 0.000) 0.779 12.729 ( 2.536 -0.000 0.000) 2.536 12.729 ( 2.536 0.000 0.000) 2.536 13.131 ( -5.462 -0.000 -0.000) 5.462 13.131 ( -5.462 0.000 -0.000) 5.462 13.729 ( 6.939 -0.000 0.000) 6.939 13.729 ( 6.939 0.000 0.000) 6.939 13.841 ( 7.650 -0.000 -0.000) 7.650 13.841 ( 7.650 0.000 -0.000) 7.650 14.918 ( -1.101 -0.000 0.000) 1.101 14.918 ( -1.101 0.000 0.000) 1.101 15.489 ( -10.727 -0.000 -0.000) 10.727 15.489 ( -10.727 0.000 -0.000) 10.727 17.690 ( 0.376 -0.000 0.000) 0.376 17.690 ( 0.376 0.000 0.000) 0.376 17.708 ( 0.180 -0.000 -0.000) 0.180 17.708 ( 0.180 0.000 -0.000) 0.180 ======================= Grid point 106 (35/36) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 4.701 -0.000 -0.000) 4.701 1.177 ( 4.701 0.000 -0.000) 4.701 1.214 ( 4.245 -0.000 0.000) 4.245 1.214 ( 4.245 0.000 0.000) 4.245 1.413 ( 8.395 -0.000 -0.000) 8.395 1.413 ( 8.395 0.000 -0.000) 8.395 1.487 ( 9.510 -0.000 0.000) 9.510 1.487 ( 9.510 0.000 0.000) 9.510 1.703 ( 1.186 -0.000 0.000) 1.186 1.703 ( 1.186 0.000 0.000) 1.186 1.772 ( -0.451 -0.000 -0.000) 0.451 1.772 ( -0.451 0.000 -0.000) 0.451 1.888 ( -2.935 -0.000 -0.000) 2.935 1.888 ( -2.935 0.000 -0.000) 2.935 1.955 ( 1.306 0.000 0.000) 1.306 1.955 ( 1.306 0.000 0.000) 1.306 2.172 ( 2.114 -0.000 -0.000) 2.114 2.172 ( 2.114 0.000 -0.000) 2.114 2.204 ( -0.541 -0.000 0.000) 0.541 2.204 ( -0.541 0.000 0.000) 0.541 2.291 ( 3.205 -0.000 -0.000) 3.205 2.291 ( 3.205 0.000 -0.000) 3.205 2.333 ( 0.185 -0.000 0.000) 0.185 2.333 ( 0.185 0.000 0.000) 0.185 2.361 ( -2.004 -0.000 -0.000) 2.004 2.361 ( -2.004 0.000 -0.000) 2.004 2.446 ( -2.806 -0.000 -0.000) 2.806 2.446 ( -2.806 0.000 -0.000) 2.806 2.501 ( -2.534 -0.000 0.000) 2.534 2.501 ( -2.534 0.000 0.000) 2.534 2.549 ( -2.047 0.000 -0.000) 2.047 2.549 ( -2.047 0.000 -0.000) 2.047 2.619 ( -2.107 -0.000 0.000) 2.107 2.619 ( -2.107 0.000 0.000) 2.107 2.621 ( 2.126 -0.000 -0.000) 2.126 2.621 ( 2.126 0.000 -0.000) 2.126 2.768 ( 3.393 -0.000 -0.000) 3.393 2.768 ( 3.393 0.000 -0.000) 3.393 2.785 ( 3.497 -0.000 0.000) 3.497 2.785 ( 3.497 0.000 0.000) 3.497 2.971 ( -4.844 -0.000 0.000) 4.844 2.971 ( -4.844 0.000 0.000) 4.844 2.993 ( -2.867 -0.000 -0.000) 2.867 2.993 ( -2.867 0.000 0.000) 2.867 3.042 ( 2.734 -0.000 -0.000) 2.734 3.042 ( 2.734 0.000 -0.000) 2.734 3.164 ( 0.632 -0.000 0.000) 0.632 3.164 ( 0.632 0.000 0.000) 0.632 3.205 ( -0.228 -0.000 -0.000) 0.228 3.205 ( -0.228 0.000 0.000) 0.228 3.243 ( -0.666 -0.000 -0.000) 0.666 3.243 ( -0.666 0.000 -0.000) 0.666 3.393 ( 3.157 -0.000 0.000) 3.157 3.393 ( 3.157 0.000 0.000) 3.157 3.445 ( -0.288 -0.000 0.000) 0.288 3.445 ( -0.288 0.000 0.000) 0.288 3.556 ( -0.257 -0.000 0.000) 0.257 3.556 ( -0.257 0.000 0.000) 0.257 3.582 ( -2.744 -0.000 -0.000) 2.744 3.582 ( -2.744 0.000 -0.000) 2.744 3.698 ( -0.056 -0.000 0.000) 0.056 3.698 ( -0.056 0.000 0.000) 0.056 3.730 ( 0.865 -0.000 0.000) 0.865 3.730 ( 0.865 0.000 0.000) 0.865 4.001 ( 0.983 -0.000 0.000) 0.983 4.001 ( 0.983 0.000 0.000) 0.983 4.149 ( 2.103 -0.000 -0.000) 2.103 4.149 ( 2.103 0.000 -0.000) 2.103 4.240 ( 2.084 -0.000 -0.000) 2.084 4.240 ( 2.084 0.000 -0.000) 2.084 4.288 ( -0.954 -0.000 0.000) 0.954 4.288 ( -0.954 0.000 0.000) 0.954 4.509 ( -0.212 -0.000 -0.000) 0.212 4.509 ( -0.212 0.000 -0.000) 0.212 4.728 ( -4.407 -0.000 -0.000) 4.407 4.728 ( -4.407 0.000 -0.000) 4.407 5.393 ( 1.241 -0.000 0.000) 1.241 5.393 ( 1.241 0.000 0.000) 1.241 5.531 ( -2.314 -0.000 0.000) 2.314 5.531 ( -2.314 0.000 0.000) 2.314 6.002 ( 0.422 -0.000 -0.000) 0.422 6.002 ( 0.422 0.000 -0.000) 0.422 6.046 ( -1.296 -0.000 0.000) 1.296 6.046 ( -1.296 0.000 0.000) 1.296 11.104 ( 0.986 -0.000 -0.000) 0.986 11.104 ( 0.986 0.000 -0.000) 0.986 11.166 ( -1.550 -0.000 0.000) 1.550 11.166 ( -1.550 0.000 0.000) 1.550 11.310 ( 0.185 -0.000 0.000) 0.185 11.310 ( 0.185 0.000 0.000) 0.185 11.392 ( -1.695 -0.000 0.000) 1.695 11.392 ( -1.695 0.000 0.000) 1.695 12.792 ( 3.694 -0.000 0.000) 3.694 12.792 ( 3.694 0.000 0.000) 3.694 13.026 ( -4.977 -0.000 -0.000) 4.977 13.026 ( -4.977 0.000 -0.000) 4.977 13.894 ( 9.029 -0.000 0.000) 9.029 13.894 ( 9.029 0.000 0.000) 9.029 13.990 ( 6.746 -0.000 -0.000) 6.746 13.990 ( 6.746 0.000 -0.000) 6.746 14.900 ( -0.442 -0.000 0.000) 0.442 14.900 ( -0.442 0.000 0.000) 0.442 15.244 ( -13.033 -0.000 -0.000) 13.033 15.244 ( -13.033 0.000 -0.000) 13.033 17.698 ( 0.464 -0.000 0.000) 0.464 17.698 ( 0.464 0.000 0.000) 0.464 17.711 ( 0.070 -0.000 -0.000) 0.070 17.711 ( 0.070 0.000 -0.000) 0.070 ======================= Grid point 110 (36/36) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 2.339 -0.000 -0.000) 2.339 1.245 ( 2.339 0.000 0.000) 2.339 1.263 ( 0.734 -0.000 -0.000) 0.734 1.263 ( 0.734 0.000 0.000) 0.734 1.570 ( 6.627 -0.000 -0.000) 6.627 1.570 ( 6.627 0.000 -0.000) 6.627 1.619 ( 2.247 -0.000 0.000) 2.247 1.619 ( 2.247 0.000 0.000) 2.247 1.718 ( 0.838 -0.000 0.000) 0.838 1.718 ( 0.838 0.000 0.000) 0.838 1.761 ( -2.763 -0.000 0.000) 2.763 1.761 ( -2.763 0.000 -0.000) 2.763 1.885 ( 5.303 0.000 -0.000) 5.303 1.885 ( 5.303 0.000 -0.000) 5.303 1.973 ( -0.937 -0.000 -0.000) 0.937 1.973 ( -0.937 0.000 -0.000) 0.937 2.184 ( -0.402 -0.000 -0.000) 0.402 2.184 ( -0.402 0.000 -0.000) 0.402 2.188 ( -1.032 -0.000 0.000) 1.032 2.188 ( -1.032 0.000 0.000) 1.032 2.289 ( -2.882 -0.000 0.000) 2.882 2.289 ( -2.882 0.000 0.000) 2.882 2.290 ( -2.607 -0.000 -0.000) 2.607 2.290 ( -2.607 0.000 -0.000) 2.607 2.367 ( 1.489 -0.000 0.000) 1.489 2.367 ( 1.489 0.000 0.000) 1.489 2.397 ( -1.335 -0.000 -0.000) 1.335 2.397 ( -1.335 0.000 -0.000) 1.335 2.479 ( 0.303 -0.000 0.000) 0.303 2.479 ( 0.303 0.000 0.000) 0.303 2.500 ( -1.724 -0.000 -0.000) 1.724 2.500 ( -1.724 0.000 -0.000) 1.724 2.608 ( 1.009 -0.000 0.000) 1.009 2.608 ( 1.009 0.000 0.000) 1.009 2.636 ( -0.843 -0.000 0.000) 0.843 2.636 ( -0.843 0.000 0.000) 0.843 2.859 ( 2.772 -0.000 -0.000) 2.772 2.859 ( 2.772 0.000 -0.000) 2.772 2.873 ( 3.122 -0.000 0.000) 3.122 2.873 ( 3.122 0.000 0.000) 3.122 2.917 ( 0.708 -0.000 -0.000) 0.708 2.917 ( 0.708 0.000 0.000) 0.708 2.949 ( -1.219 -0.000 0.000) 1.219 2.949 ( -1.219 0.000 0.000) 1.219 3.092 ( 2.981 -0.000 -0.000) 2.981 3.092 ( 2.981 0.000 0.000) 2.981 3.172 ( -3.812 -0.000 0.000) 3.812 3.172 ( -3.812 0.000 0.000) 3.812 3.194 ( 2.004 -0.000 -0.000) 2.004 3.194 ( 2.004 0.000 -0.000) 2.004 3.224 ( -1.132 -0.000 0.000) 1.132 3.224 ( -1.132 0.000 0.000) 1.132 3.421 ( -0.323 -0.000 -0.000) 0.323 3.421 ( -0.323 0.000 -0.000) 0.323 3.439 ( 0.244 -0.000 0.000) 0.244 3.439 ( 0.244 0.000 0.000) 0.244 3.519 ( -1.324 -0.000 0.000) 1.324 3.519 ( -1.324 0.000 0.000) 1.324 3.544 ( -1.731 -0.000 -0.000) 1.731 3.544 ( -1.731 0.000 -0.000) 1.731 3.714 ( 1.654 -0.000 0.000) 1.654 3.714 ( 1.654 0.000 0.000) 1.654 3.739 ( -0.459 -0.000 0.000) 0.459 3.739 ( -0.459 0.000 -0.000) 0.459 4.047 ( 3.650 -0.000 0.000) 3.650 4.047 ( 3.650 0.000 0.000) 3.650 4.127 ( -3.805 -0.000 -0.000) 3.805 4.127 ( -3.805 0.000 -0.000) 3.805 4.279 ( 1.745 -0.000 -0.000) 1.745 4.279 ( 1.745 0.000 -0.000) 1.745 4.295 ( 0.481 -0.000 0.000) 0.481 4.295 ( 0.481 0.000 0.000) 0.481 4.529 ( 3.207 -0.000 0.000) 3.207 4.529 ( 3.207 0.000 -0.000) 3.207 4.626 ( -5.776 -0.000 -0.000) 5.776 4.626 ( -5.776 0.000 0.000) 5.776 5.430 ( 2.513 -0.000 0.000) 2.513 5.430 ( 2.513 0.000 0.000) 2.513 5.483 ( -2.704 -0.000 0.000) 2.704 5.483 ( -2.704 0.000 0.000) 2.704 6.011 ( 0.502 -0.000 -0.000) 0.502 6.011 ( 0.502 0.000 -0.000) 0.502 6.024 ( -0.905 -0.000 0.000) 0.905 6.024 ( -0.905 0.000 0.000) 0.905 11.122 ( 0.824 -0.000 -0.000) 0.824 11.122 ( 0.824 0.000 -0.000) 0.824 11.140 ( -1.135 -0.000 0.000) 1.135 11.140 ( -1.135 0.000 0.000) 1.135 11.323 ( 1.232 -0.000 0.000) 1.232 11.323 ( 1.232 0.000 0.000) 1.232 11.355 ( -1.937 -0.000 0.000) 1.937 11.355 ( -1.937 0.000 0.000) 1.937 12.866 ( 3.815 -0.000 0.000) 3.815 12.866 ( 3.815 0.000 0.000) 3.815 12.940 ( -3.963 -0.000 0.000) 3.963 12.940 ( -3.963 0.000 -0.000) 3.963 14.040 ( 5.140 -0.000 0.000) 5.140 14.040 ( 5.140 0.000 0.000) 5.140 14.075 ( 1.538 -0.000 -0.000) 1.538 14.075 ( 1.538 0.000 -0.000) 1.538 14.918 ( 2.864 -0.000 0.000) 2.864 14.918 ( 2.864 0.000 0.000) 2.864 15.027 ( -8.595 -0.000 -0.000) 8.595 15.027 ( -8.595 0.000 -0.000) 8.595 17.706 ( 0.327 -0.000 0.000) 0.327 17.706 ( 0.327 0.000 0.000) 0.327 17.710 ( -0.125 -0.000 -0.000) 0.125 17.710 ( -0.125 0.000 -0.000) 0.125 =================== 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 3/12096 10.0 161.101 144.371 148.554 0.000 0.000 0.000 3/12096 20.0 27.925 28.733 24.819 0.000 0.000 0.000 3/12096 30.0 11.349 12.107 9.835 0.000 0.000 0.000 3/12096 40.0 6.757 7.444 5.843 0.000 0.000 0.000 3/12096 50.0 4.812 5.443 4.168 0.000 0.000 0.000 3/12096 60.0 3.764 4.357 3.265 0.000 0.000 0.000 3/12096 70.0 3.110 3.679 2.700 0.000 0.000 0.000 3/12096 80.0 2.660 3.215 2.311 0.000 0.000 0.000 3/12096 90.0 2.331 2.878 2.025 0.000 0.000 0.000 3/12096 100.0 2.079 2.622 1.806 0.000 0.000 0.000 3/12096 110.0 1.878 2.420 1.631 0.000 0.000 0.000 3/12096 120.0 1.715 2.256 1.489 0.000 0.000 0.000 3/12096 130.0 1.580 2.119 1.371 0.000 0.000 0.000 3/12096 140.0 1.465 2.003 1.271 0.000 0.000 0.000 3/12096 150.0 1.367 1.901 1.185 0.000 0.000 0.000 3/12096 160.0 1.281 1.812 1.110 0.000 0.000 0.000 3/12096 170.0 1.206 1.732 1.044 0.000 0.000 0.000 3/12096 180.0 1.140 1.660 0.986 0.000 0.000 0.000 3/12096 190.0 1.081 1.595 0.934 0.000 0.000 0.000 3/12096 200.0 1.028 1.535 0.888 0.000 0.000 0.000 3/12096 210.0 0.980 1.479 0.846 0.000 0.000 0.000 3/12096 220.0 0.936 1.428 0.808 0.000 0.000 0.000 3/12096 230.0 0.896 1.380 0.773 0.000 0.000 0.000 3/12096 240.0 0.860 1.335 0.741 0.000 0.000 0.000 3/12096 250.0 0.826 1.293 0.712 0.000 0.000 0.000 3/12096 260.0 0.795 1.254 0.685 0.000 0.000 0.000 3/12096 270.0 0.766 1.217 0.660 0.000 0.000 0.000 3/12096 280.0 0.739 1.182 0.637 0.000 0.000 0.000 3/12096 290.0 0.714 1.148 0.615 0.000 0.000 0.000 3/12096 300.0 0.691 1.117 0.595 0.000 0.000 0.000 3/12096 310.0 0.669 1.087 0.576 0.000 0.000 0.000 3/12096 320.0 0.649 1.059 0.558 0.000 0.000 0.000 3/12096 330.0 0.629 1.032 0.541 0.000 0.000 0.000 3/12096 340.0 0.611 1.006 0.526 0.000 0.000 0.000 3/12096 350.0 0.594 0.981 0.511 0.000 0.000 0.000 3/12096 360.0 0.578 0.958 0.497 0.000 0.000 0.000 3/12096 370.0 0.563 0.935 0.484 0.000 0.000 0.000 3/12096 380.0 0.548 0.914 0.471 0.000 0.000 0.000 3/12096 390.0 0.534 0.893 0.459 0.000 0.000 0.000 3/12096 400.0 0.521 0.874 0.448 0.000 0.000 0.000 3/12096 410.0 0.509 0.855 0.437 0.000 0.000 0.000 3/12096 420.0 0.497 0.837 0.427 0.000 0.000 0.000 3/12096 430.0 0.485 0.820 0.417 0.000 0.000 0.000 3/12096 440.0 0.474 0.803 0.407 0.000 0.000 0.000 3/12096 450.0 0.464 0.787 0.398 0.000 0.000 0.000 3/12096 460.0 0.454 0.771 0.390 0.000 0.000 0.000 3/12096 470.0 0.445 0.756 0.382 0.000 0.000 0.000 3/12096 480.0 0.435 0.742 0.374 0.000 0.000 0.000 3/12096 490.0 0.427 0.728 0.366 0.000 0.000 0.000 3/12096 500.0 0.418 0.715 0.359 0.000 0.000 0.000 3/12096 510.0 0.410 0.702 0.352 0.000 0.000 0.000 3/12096 520.0 0.402 0.690 0.345 0.000 0.000 0.000 3/12096 530.0 0.395 0.678 0.339 0.000 0.000 0.000 3/12096 540.0 0.388 0.666 0.333 0.000 0.000 0.000 3/12096 550.0 0.381 0.655 0.327 0.000 0.000 0.000 3/12096 560.0 0.374 0.644 0.321 0.000 0.000 0.000 3/12096 570.0 0.367 0.633 0.315 0.000 0.000 0.000 3/12096 580.0 0.361 0.623 0.310 0.000 0.000 0.000 3/12096 590.0 0.355 0.613 0.305 0.000 0.000 0.000 3/12096 600.0 0.349 0.604 0.300 0.000 0.000 0.000 3/12096 610.0 0.344 0.594 0.295 0.000 0.000 0.000 3/12096 620.0 0.338 0.585 0.290 0.000 0.000 0.000 3/12096 630.0 0.333 0.577 0.285 0.000 0.000 0.000 3/12096 640.0 0.328 0.568 0.281 0.000 0.000 0.000 3/12096 650.0 0.323 0.560 0.277 0.000 0.000 0.000 3/12096 660.0 0.318 0.552 0.272 0.000 0.000 0.000 3/12096 670.0 0.313 0.544 0.268 0.000 0.000 0.000 3/12096 680.0 0.308 0.536 0.265 0.000 0.000 0.000 3/12096 690.0 0.304 0.529 0.261 0.000 0.000 0.000 3/12096 700.0 0.300 0.522 0.257 0.000 0.000 0.000 3/12096 710.0 0.296 0.515 0.253 0.000 0.000 0.000 3/12096 720.0 0.291 0.508 0.250 0.000 0.000 0.000 3/12096 730.0 0.287 0.501 0.247 0.000 0.000 0.000 3/12096 740.0 0.284 0.495 0.243 0.000 0.000 0.000 3/12096 750.0 0.280 0.488 0.240 0.000 0.000 0.000 3/12096 760.0 0.276 0.482 0.237 0.000 0.000 0.000 3/12096 770.0 0.273 0.476 0.234 0.000 0.000 0.000 3/12096 780.0 0.269 0.470 0.231 0.000 0.000 0.000 3/12096 790.0 0.266 0.465 0.228 0.000 0.000 0.000 3/12096 800.0 0.262 0.459 0.225 0.000 0.000 0.000 3/12096 810.0 0.259 0.454 0.222 0.000 0.000 0.000 3/12096 820.0 0.256 0.448 0.220 0.000 0.000 0.000 3/12096 830.0 0.253 0.443 0.217 0.000 0.000 0.000 3/12096 840.0 0.250 0.438 0.214 0.000 0.000 0.000 3/12096 850.0 0.247 0.433 0.212 0.000 0.000 0.000 3/12096 860.0 0.244 0.428 0.209 0.000 0.000 0.000 3/12096 870.0 0.241 0.423 0.207 0.000 0.000 0.000 3/12096 880.0 0.239 0.419 0.205 0.000 0.000 0.000 3/12096 890.0 0.236 0.414 0.202 0.000 0.000 0.000 3/12096 900.0 0.233 0.410 0.200 0.000 0.000 0.000 3/12096 910.0 0.231 0.405 0.198 0.000 0.000 0.000 3/12096 920.0 0.228 0.401 0.196 0.000 0.000 0.000 3/12096 930.0 0.226 0.397 0.194 0.000 0.000 0.000 3/12096 940.0 0.224 0.393 0.192 0.000 0.000 0.000 3/12096 950.0 0.221 0.389 0.190 0.000 0.000 0.000 3/12096 960.0 0.219 0.385 0.188 0.000 0.000 0.000 3/12096 970.0 0.217 0.381 0.186 0.000 0.000 0.000 3/12096 980.0 0.214 0.377 0.184 0.000 0.000 0.000 3/12096 990.0 0.212 0.373 0.182 0.000 0.000 0.000 3/12096 1000.0 0.210 0.370 0.180 0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m744.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:04:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|