----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:07:19]------------------------- 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: [3 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.208999090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.445957450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.315710190000002 Atomic positions (fractional): *1 Na 0.00000000000000 0.32041004347850 0.25000000000000 22.990 2 Na 0.50000000000000 0.17958995652150 0.75000000000000 22.990 3 Na 0.00000000000000 0.67958995652150 0.75000000000000 22.990 4 Na 0.50000000000000 0.82041004347850 0.25000000000000 22.990 *5 Cl 0.26466854660994 0.32211954807766 0.60677104623063 35.453 *6 Cl 0.77562173795797 0.95076197409844 0.42649481691456 35.453 7 Cl 0.27562173795797 0.54923802590156 0.57350518308544 35.453 8 Cl 0.72437826204203 0.54923802590156 0.92649481691456 35.453 9 Cl 0.76466854660994 0.17788045192234 0.39322895376937 35.453 10 Cl 0.23533145339006 0.82211954807766 0.60677104623063 35.453 11 Cl 0.73533145339006 0.32211954807766 0.89322895376937 35.453 12 Cl 0.23533145339006 0.17788045192234 0.10677104623063 35.453 13 Cl 0.26466854660994 0.67788045192234 0.10677104623063 35.453 14 Cl 0.73533145339006 0.67788045192234 0.39322895376937 35.453 15 Cl 0.22437826204203 0.04923802590157 0.57350518308544 35.453 16 Cl 0.76466854660994 0.82211954807766 0.89322895376937 35.453 17 Cl 0.77562173795797 0.04923802590157 0.92649481691456 35.453 18 Cl 0.27562173795797 0.45076197409843 0.07350518308544 35.453 19 Cl 0.72437826204203 0.45076197409843 0.42649481691456 35.453 20 Cl 0.22437826204203 0.95076197409844 0.07350518308544 35.453 *21 Sc 0.00000000000000 0.07039913400727 0.25000000000000 44.956 22 Sc 0.50000000000000 0.57039913400727 0.25000000000000 44.956 23 Sc 0.00000000000000 0.92960086599273 0.75000000000000 44.956 24 Sc 0.50000000000000 0.42960086599273 0.75000000000000 44.956 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.208999090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.445957450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.315710190000002 Atomic positions (fractional): *1 Na 0.00000000000000 0.32041004347850 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.17958995652150 0.75000000000000 22.990 > 2 3 Na 0.00000000000000 0.67958995652150 0.75000000000000 22.990 > 3 4 Na 0.50000000000000 0.82041004347850 0.25000000000000 22.990 > 4 *5 Cl 0.26466854660994 0.32211954807766 0.60677104623063 35.453 > 5 *6 Cl 0.77562173795797 0.95076197409844 0.42649481691456 35.453 > 6 7 Cl 0.27562173795797 0.54923802590156 0.57350518308544 35.453 > 7 8 Cl 0.72437826204203 0.54923802590156 0.92649481691456 35.453 > 8 9 Cl 0.76466854660994 0.17788045192234 0.39322895376937 35.453 > 9 10 Cl 0.23533145339006 0.82211954807766 0.60677104623063 35.453 > 10 11 Cl 0.73533145339006 0.32211954807766 0.89322895376937 35.453 > 11 12 Cl 0.23533145339006 0.17788045192234 0.10677104623063 35.453 > 12 13 Cl 0.26466854660994 0.67788045192234 0.10677104623063 35.453 > 13 14 Cl 0.73533145339006 0.67788045192234 0.39322895376937 35.453 > 14 15 Cl 0.22437826204203 0.04923802590157 0.57350518308544 35.453 > 15 16 Cl 0.76466854660994 0.82211954807766 0.89322895376937 35.453 > 16 17 Cl 0.77562173795797 0.04923802590157 0.92649481691456 35.453 > 17 18 Cl 0.27562173795797 0.45076197409843 0.07350518308544 35.453 > 18 19 Cl 0.72437826204203 0.45076197409843 0.42649481691456 35.453 > 19 20 Cl 0.22437826204203 0.95076197409844 0.07350518308544 35.453 > 20 *21 Sc 0.00000000000000 0.07039913400727 0.25000000000000 44.956 > 21 22 Sc 0.50000000000000 0.57039913400727 0.25000000000000 44.956 > 22 23 Sc 0.00000000000000 0.92960086599273 0.75000000000000 44.956 > 23 24 Sc 0.50000000000000 0.42960086599273 0.75000000000000 44.956 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.626997270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.445957450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.631420380000003 Atomic positions (fractional): *1 Na 0.00000000000000 0.32041004347850 0.12500000000000 22.990 > 1 2 Na 0.33333333333333 0.32041004347850 0.12500000000000 22.990 > 1 3 Na 0.66666666666667 0.32041004347850 0.12500000000000 22.990 > 1 4 Na 0.00000000000000 0.32041004347850 0.62500000000000 22.990 > 1 5 Na 0.33333333333333 0.32041004347850 0.62500000000000 22.990 > 1 6 Na 0.66666666666667 0.32041004347850 0.62500000000000 22.990 > 1 7 Na 0.16666666666667 0.17958995652150 0.37500000000000 22.990 > 2 8 Na 0.50000000000000 0.17958995652150 0.37500000000000 22.990 > 2 9 Na 0.83333333333333 0.17958995652150 0.37500000000000 22.990 > 2 10 Na 0.16666666666667 0.17958995652150 0.87500000000000 22.990 > 2 11 Na 0.50000000000000 0.17958995652150 0.87500000000000 22.990 > 2 12 Na 0.83333333333333 0.17958995652150 0.87500000000000 22.990 > 2 13 Na 0.00000000000000 0.67958995652150 0.37500000000000 22.990 > 3 14 Na 0.33333333333333 0.67958995652150 0.37500000000000 22.990 > 3 15 Na 0.66666666666667 0.67958995652150 0.37500000000000 22.990 > 3 16 Na 0.00000000000000 0.67958995652150 0.87500000000000 22.990 > 3 17 Na 0.33333333333333 0.67958995652150 0.87500000000000 22.990 > 3 18 Na 0.66666666666667 0.67958995652150 0.87500000000000 22.990 > 3 19 Na 0.16666666666667 0.82041004347850 0.12500000000000 22.990 > 4 20 Na 0.50000000000000 0.82041004347850 0.12500000000000 22.990 > 4 21 Na 0.83333333333333 0.82041004347850 0.12500000000000 22.990 > 4 22 Na 0.16666666666667 0.82041004347850 0.62500000000000 22.990 > 4 23 Na 0.50000000000000 0.82041004347850 0.62500000000000 22.990 > 4 24 Na 0.83333333333333 0.82041004347850 0.62500000000000 22.990 > 4 *25 Cl 0.08822284886998 0.32211954807766 0.30338552311532 35.453 > 5 26 Cl 0.42155618220331 0.32211954807766 0.30338552311532 35.453 > 5 27 Cl 0.75488951553665 0.32211954807766 0.30338552311532 35.453 > 5 28 Cl 0.08822284886998 0.32211954807766 0.80338552311532 35.453 > 5 29 Cl 0.42155618220331 0.32211954807766 0.80338552311532 35.453 > 5 30 Cl 0.75488951553665 0.32211954807766 0.80338552311532 35.453 > 5 *31 Cl 0.25854057931932 0.95076197409844 0.21324740845728 35.453 > 6 32 Cl 0.59187391265266 0.95076197409844 0.21324740845728 35.453 > 6 33 Cl 0.92520724598599 0.95076197409844 0.21324740845728 35.453 > 6 34 Cl 0.25854057931932 0.95076197409844 0.71324740845728 35.453 > 6 35 Cl 0.59187391265266 0.95076197409844 0.71324740845728 35.453 > 6 36 Cl 0.92520724598599 0.95076197409844 0.71324740845728 35.453 > 6 37 Cl 0.09187391265266 0.54923802590156 0.28675259154272 35.453 > 7 38 Cl 0.42520724598599 0.54923802590156 0.28675259154272 35.453 > 7 39 Cl 0.75854057931932 0.54923802590156 0.28675259154272 35.453 > 7 40 Cl 0.09187391265266 0.54923802590156 0.78675259154272 35.453 > 7 41 Cl 0.42520724598599 0.54923802590156 0.78675259154272 35.453 > 7 42 Cl 0.75854057931932 0.54923802590156 0.78675259154272 35.453 > 7 43 Cl 0.24145942068068 0.54923802590156 0.46324740845728 35.453 > 8 44 Cl 0.57479275401401 0.54923802590156 0.46324740845728 35.453 > 8 45 Cl 0.90812608734734 0.54923802590156 0.46324740845728 35.453 > 8 46 Cl 0.24145942068068 0.54923802590156 0.96324740845728 35.453 > 8 47 Cl 0.57479275401401 0.54923802590156 0.96324740845728 35.453 > 8 48 Cl 0.90812608734734 0.54923802590156 0.96324740845728 35.453 > 8 49 Cl 0.25488951553665 0.17788045192234 0.19661447688468 35.453 > 9 50 Cl 0.58822284886998 0.17788045192234 0.19661447688468 35.453 > 9 51 Cl 0.92155618220331 0.17788045192234 0.19661447688468 35.453 > 9 52 Cl 0.25488951553665 0.17788045192234 0.69661447688468 35.453 > 9 53 Cl 0.58822284886998 0.17788045192234 0.69661447688468 35.453 > 9 54 Cl 0.92155618220331 0.17788045192234 0.69661447688468 35.453 > 9 55 Cl 0.07844381779669 0.82211954807766 0.30338552311532 35.453 > 10 56 Cl 0.41177715113002 0.82211954807766 0.30338552311532 35.453 > 10 57 Cl 0.74511048446335 0.82211954807766 0.30338552311532 35.453 > 10 58 Cl 0.07844381779669 0.82211954807766 0.80338552311532 35.453 > 10 59 Cl 0.41177715113002 0.82211954807766 0.80338552311532 35.453 > 10 60 Cl 0.74511048446335 0.82211954807766 0.80338552311532 35.453 > 10 61 Cl 0.24511048446335 0.32211954807766 0.44661447688468 35.453 > 11 62 Cl 0.57844381779669 0.32211954807766 0.44661447688468 35.453 > 11 63 Cl 0.91177715113002 0.32211954807766 0.44661447688468 35.453 > 11 64 Cl 0.24511048446335 0.32211954807766 0.94661447688468 35.453 > 11 65 Cl 0.57844381779669 0.32211954807766 0.94661447688468 35.453 > 11 66 Cl 0.91177715113002 0.32211954807766 0.94661447688468 35.453 > 11 67 Cl 0.07844381779669 0.17788045192234 0.05338552311532 35.453 > 12 68 Cl 0.41177715113002 0.17788045192234 0.05338552311532 35.453 > 12 69 Cl 0.74511048446335 0.17788045192234 0.05338552311532 35.453 > 12 70 Cl 0.07844381779669 0.17788045192234 0.55338552311532 35.453 > 12 71 Cl 0.41177715113002 0.17788045192234 0.55338552311532 35.453 > 12 72 Cl 0.74511048446335 0.17788045192234 0.55338552311532 35.453 > 12 73 Cl 0.08822284886998 0.67788045192234 0.05338552311532 35.453 > 13 74 Cl 0.42155618220331 0.67788045192234 0.05338552311532 35.453 > 13 75 Cl 0.75488951553665 0.67788045192234 0.05338552311532 35.453 > 13 76 Cl 0.08822284886998 0.67788045192234 0.55338552311532 35.453 > 13 77 Cl 0.42155618220331 0.67788045192234 0.55338552311532 35.453 > 13 78 Cl 0.75488951553665 0.67788045192234 0.55338552311532 35.453 > 13 79 Cl 0.24511048446335 0.67788045192234 0.19661447688468 35.453 > 14 80 Cl 0.57844381779669 0.67788045192234 0.19661447688468 35.453 > 14 81 Cl 0.91177715113002 0.67788045192234 0.19661447688468 35.453 > 14 82 Cl 0.24511048446335 0.67788045192234 0.69661447688468 35.453 > 14 83 Cl 0.57844381779669 0.67788045192234 0.69661447688468 35.453 > 14 84 Cl 0.91177715113002 0.67788045192234 0.69661447688468 35.453 > 14 85 Cl 0.07479275401401 0.04923802590157 0.28675259154272 35.453 > 15 86 Cl 0.40812608734734 0.04923802590157 0.28675259154272 35.453 > 15 87 Cl 0.74145942068068 0.04923802590157 0.28675259154272 35.453 > 15 88 Cl 0.07479275401401 0.04923802590157 0.78675259154272 35.453 > 15 89 Cl 0.40812608734734 0.04923802590157 0.78675259154272 35.453 > 15 90 Cl 0.74145942068068 0.04923802590157 0.78675259154272 35.453 > 15 91 Cl 0.25488951553665 0.82211954807766 0.44661447688468 35.453 > 16 92 Cl 0.58822284886998 0.82211954807766 0.44661447688468 35.453 > 16 93 Cl 0.92155618220331 0.82211954807766 0.44661447688468 35.453 > 16 94 Cl 0.25488951553665 0.82211954807766 0.94661447688468 35.453 > 16 95 Cl 0.58822284886998 0.82211954807766 0.94661447688468 35.453 > 16 96 Cl 0.92155618220331 0.82211954807766 0.94661447688468 35.453 > 16 97 Cl 0.25854057931932 0.04923802590157 0.46324740845728 35.453 > 17 98 Cl 0.59187391265266 0.04923802590157 0.46324740845728 35.453 > 17 99 Cl 0.92520724598599 0.04923802590157 0.46324740845728 35.453 > 17 100 Cl 0.25854057931932 0.04923802590157 0.96324740845728 35.453 > 17 101 Cl 0.59187391265266 0.04923802590157 0.96324740845728 35.453 > 17 102 Cl 0.92520724598599 0.04923802590157 0.96324740845728 35.453 > 17 103 Cl 0.09187391265266 0.45076197409843 0.03675259154272 35.453 > 18 104 Cl 0.42520724598599 0.45076197409843 0.03675259154272 35.453 > 18 105 Cl 0.75854057931932 0.45076197409843 0.03675259154272 35.453 > 18 106 Cl 0.09187391265266 0.45076197409843 0.53675259154272 35.453 > 18 107 Cl 0.42520724598599 0.45076197409843 0.53675259154272 35.453 > 18 108 Cl 0.75854057931932 0.45076197409843 0.53675259154272 35.453 > 18 109 Cl 0.24145942068068 0.45076197409843 0.21324740845728 35.453 > 19 110 Cl 0.57479275401401 0.45076197409843 0.21324740845728 35.453 > 19 111 Cl 0.90812608734734 0.45076197409843 0.21324740845728 35.453 > 19 112 Cl 0.24145942068068 0.45076197409843 0.71324740845728 35.453 > 19 113 Cl 0.57479275401401 0.45076197409843 0.71324740845728 35.453 > 19 114 Cl 0.90812608734734 0.45076197409843 0.71324740845728 35.453 > 19 115 Cl 0.07479275401401 0.95076197409844 0.03675259154272 35.453 > 20 116 Cl 0.40812608734734 0.95076197409844 0.03675259154272 35.453 > 20 117 Cl 0.74145942068068 0.95076197409844 0.03675259154272 35.453 > 20 118 Cl 0.07479275401401 0.95076197409844 0.53675259154272 35.453 > 20 119 Cl 0.40812608734734 0.95076197409844 0.53675259154272 35.453 > 20 120 Cl 0.74145942068068 0.95076197409844 0.53675259154272 35.453 > 20 *121 Sc 0.00000000000000 0.07039913400727 0.12500000000000 44.956 > 21 122 Sc 0.33333333333333 0.07039913400727 0.12500000000000 44.956 > 21 123 Sc 0.66666666666667 0.07039913400727 0.12500000000000 44.956 > 21 124 Sc 0.00000000000000 0.07039913400727 0.62500000000000 44.956 > 21 125 Sc 0.33333333333333 0.07039913400727 0.62500000000000 44.956 > 21 126 Sc 0.66666666666667 0.07039913400727 0.62500000000000 44.956 > 21 127 Sc 0.16666666666667 0.57039913400727 0.12500000000000 44.956 > 22 128 Sc 0.50000000000000 0.57039913400727 0.12500000000000 44.956 > 22 129 Sc 0.83333333333333 0.57039913400727 0.12500000000000 44.956 > 22 130 Sc 0.16666666666667 0.57039913400727 0.62500000000000 44.956 > 22 131 Sc 0.50000000000000 0.57039913400727 0.62500000000000 44.956 > 22 132 Sc 0.83333333333333 0.57039913400727 0.62500000000000 44.956 > 22 133 Sc 0.00000000000000 0.92960086599273 0.37500000000000 44.956 > 23 134 Sc 0.33333333333333 0.92960086599273 0.37500000000000 44.956 > 23 135 Sc 0.66666666666667 0.92960086599273 0.37500000000000 44.956 > 23 136 Sc 0.00000000000000 0.92960086599273 0.87500000000000 44.956 > 23 137 Sc 0.33333333333333 0.92960086599273 0.87500000000000 44.956 > 23 138 Sc 0.66666666666667 0.92960086599273 0.87500000000000 44.956 > 23 139 Sc 0.16666666666667 0.42960086599273 0.37500000000000 44.956 > 24 140 Sc 0.50000000000000 0.42960086599273 0.37500000000000 44.956 > 24 141 Sc 0.83333333333333 0.42960086599273 0.37500000000000 44.956 > 24 142 Sc 0.16666666666667 0.42960086599273 0.87500000000000 44.956 > 24 143 Sc 0.50000000000000 0.42960086599273 0.87500000000000 44.956 > 24 144 Sc 0.83333333333333 0.42960086599273 0.87500000000000 44.956 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9481914 0.0000000 0.0000000 0.0000000 3.1014119 0.0000000 0.0000000 0.0000000 3.2056893 -------------------------- Born effective charges -------------------------- 1 Na 1.2231009 -0.0000000 0.1331364 -0.0000000 1.3553347 0.0000000 0.0817047 0.0000000 1.1545715 2 Na 1.2231009 -0.0000000 -0.1331364 -0.0000000 1.3553347 0.0000000 -0.0817047 0.0000000 1.1545715 3 Na 1.2231009 -0.0000000 0.1331364 -0.0000000 1.3553347 0.0000000 0.0817047 0.0000000 1.1545715 4 Na 1.2231009 -0.0000000 -0.1331364 -0.0000000 1.3553347 0.0000000 -0.0817047 0.0000000 1.1545715 5 Cl -1.0716778 -0.5205872 -0.4179627 -0.4741008 -1.3687455 -0.3295861 -0.4307674 -0.2917817 -0.9114411 6 Cl -0.9253923 -0.3275269 -0.2409606 -0.2790089 -0.9711167 0.3979025 -0.2578428 0.4519964 -1.5484007 7 Cl -0.9253923 0.3275269 0.2409606 0.2790089 -0.9711167 0.3979025 0.2578428 0.4519964 -1.5484007 8 Cl -0.9253923 -0.3275269 0.2409606 -0.2790089 -0.9711167 -0.3979025 0.2578428 -0.4519964 -1.5484007 9 Cl -1.0716778 0.5205872 0.4179627 0.4741008 -1.3687455 -0.3295861 0.4307674 -0.2917817 -0.9114411 10 Cl -1.0716778 0.5205872 0.4179627 0.4741008 -1.3687455 -0.3295861 0.4307674 -0.2917817 -0.9114411 11 Cl -1.0716778 0.5205872 -0.4179627 0.4741008 -1.3687455 0.3295861 -0.4307674 0.2917817 -0.9114411 12 Cl -1.0716778 -0.5205872 0.4179627 -0.4741008 -1.3687455 0.3295861 0.4307674 0.2917817 -0.9114411 13 Cl -1.0716778 0.5205872 -0.4179627 0.4741008 -1.3687455 0.3295861 -0.4307674 0.2917817 -0.9114411 14 Cl -1.0716778 -0.5205872 -0.4179627 -0.4741008 -1.3687455 -0.3295861 -0.4307674 -0.2917817 -0.9114411 15 Cl -0.9253923 -0.3275269 -0.2409606 -0.2790089 -0.9711167 0.3979025 -0.2578428 0.4519964 -1.5484007 16 Cl -1.0716778 -0.5205872 0.4179627 -0.4741008 -1.3687455 0.3295861 0.4307674 0.2917817 -0.9114411 17 Cl -0.9253923 0.3275269 -0.2409606 0.2790089 -0.9711167 -0.3979025 -0.2578428 -0.4519964 -1.5484007 18 Cl -0.9253923 -0.3275269 0.2409606 -0.2790089 -0.9711167 -0.3979025 0.2578428 -0.4519964 -1.5484007 19 Cl -0.9253923 0.3275269 0.2409606 0.2790089 -0.9711167 0.3979025 0.2578428 0.4519964 -1.5484007 20 Cl -0.9253923 0.3275269 -0.2409606 0.2790089 -0.9711167 -0.3979025 -0.2578428 -0.4519964 -1.5484007 21 Sc 2.7710394 -0.0000000 -0.2175008 -0.0000000 3.3243897 0.0000000 -0.2165417 0.0000000 3.7651120 22 Sc 2.7710394 -0.0000000 0.2175008 -0.0000000 3.3243897 0.0000000 0.2165417 0.0000000 3.7651120 23 Sc 2.7710394 -0.0000000 -0.2175008 -0.0000000 3.3243897 0.0000000 -0.2165417 0.0000000 3.7651120 24 Sc 2.7710394 -0.0000000 0.2175008 -0.0000000 3.3243897 0.0000000 0.2165417 0.0000000 3.7651120 ---------------------------------------------------------------------------- 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: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2056 Number of blocks in projector: 2056 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: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (2056, 2028), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (424, 420), data: True |-- (424, 420), data: True |-- (440, 432), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.848 Solver_block: 200 / 400 - Time: 0.851 Solver_block: 300 / 400 - Time: 0.844 Solver_block: 400 / 400 - Time: 0.853 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.477 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2056 Number of blocks in projector: 2056 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: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (2056, 2028), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (424, 420), data: True |-- (424, 420), data: True |-- (440, 432), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:07:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:07:45]------------------------- 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): [3 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.208999090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.445957450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.315710190000002 Atomic positions (fractional): 1 Na 0.00000000000000 0.32041004347850 0.25000000000000 22.990 2 Na 0.50000000000000 0.17958995652150 0.75000000000000 22.990 3 Na 0.00000000000000 0.67958995652150 0.75000000000000 22.990 4 Na 0.50000000000000 0.82041004347850 0.25000000000000 22.990 5 Cl 0.26466854660994 0.32211954807766 0.60677104623063 35.453 6 Cl 0.77562173795797 0.95076197409844 0.42649481691456 35.453 7 Cl 0.27562173795797 0.54923802590156 0.57350518308544 35.453 8 Cl 0.72437826204203 0.54923802590156 0.92649481691456 35.453 9 Cl 0.76466854660994 0.17788045192234 0.39322895376937 35.453 10 Cl 0.23533145339006 0.82211954807766 0.60677104623063 35.453 11 Cl 0.73533145339006 0.32211954807766 0.89322895376937 35.453 12 Cl 0.23533145339006 0.17788045192234 0.10677104623063 35.453 13 Cl 0.26466854660994 0.67788045192234 0.10677104623063 35.453 14 Cl 0.73533145339006 0.67788045192234 0.39322895376937 35.453 15 Cl 0.22437826204203 0.04923802590157 0.57350518308544 35.453 16 Cl 0.76466854660994 0.82211954807766 0.89322895376937 35.453 17 Cl 0.77562173795797 0.04923802590157 0.92649481691456 35.453 18 Cl 0.27562173795797 0.45076197409843 0.07350518308544 35.453 19 Cl 0.72437826204203 0.45076197409843 0.42649481691456 35.453 20 Cl 0.22437826204203 0.95076197409844 0.07350518308544 35.453 21 Sc 0.00000000000000 0.07039913400727 0.25000000000000 44.956 22 Sc 0.50000000000000 0.57039913400727 0.25000000000000 44.956 23 Sc 0.00000000000000 0.92960086599273 0.75000000000000 44.956 24 Sc 0.50000000000000 0.42960086599273 0.75000000000000 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.626997270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.445957450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.631420380000003 Atomic positions (fractional): 1 Na 0.00000000000000 0.32041004347850 0.12500000000000 22.990 > 1 2 Na 0.33333333333333 0.32041004347850 0.12500000000000 22.990 > 1 3 Na 0.66666666666667 0.32041004347850 0.12500000000000 22.990 > 1 4 Na 0.00000000000000 0.32041004347850 0.62500000000000 22.990 > 1 5 Na 0.33333333333333 0.32041004347850 0.62500000000000 22.990 > 1 6 Na 0.66666666666667 0.32041004347850 0.62500000000000 22.990 > 1 7 Na 0.16666666666667 0.17958995652150 0.37500000000000 22.990 > 7 8 Na 0.50000000000000 0.17958995652150 0.37500000000000 22.990 > 7 9 Na 0.83333333333333 0.17958995652150 0.37500000000000 22.990 > 7 10 Na 0.16666666666667 0.17958995652150 0.87500000000000 22.990 > 7 11 Na 0.50000000000000 0.17958995652150 0.87500000000000 22.990 > 7 12 Na 0.83333333333333 0.17958995652150 0.87500000000000 22.990 > 7 13 Na 0.00000000000000 0.67958995652150 0.37500000000000 22.990 > 13 14 Na 0.33333333333333 0.67958995652150 0.37500000000000 22.990 > 13 15 Na 0.66666666666667 0.67958995652150 0.37500000000000 22.990 > 13 16 Na 0.00000000000000 0.67958995652150 0.87500000000000 22.990 > 13 17 Na 0.33333333333333 0.67958995652150 0.87500000000000 22.990 > 13 18 Na 0.66666666666667 0.67958995652150 0.87500000000000 22.990 > 13 19 Na 0.16666666666667 0.82041004347850 0.12500000000000 22.990 > 19 20 Na 0.50000000000000 0.82041004347850 0.12500000000000 22.990 > 19 21 Na 0.83333333333333 0.82041004347850 0.12500000000000 22.990 > 19 22 Na 0.16666666666667 0.82041004347850 0.62500000000000 22.990 > 19 23 Na 0.50000000000000 0.82041004347850 0.62500000000000 22.990 > 19 24 Na 0.83333333333333 0.82041004347850 0.62500000000000 22.990 > 19 25 Cl 0.08822284886998 0.32211954807766 0.30338552311532 35.453 > 25 26 Cl 0.42155618220331 0.32211954807766 0.30338552311532 35.453 > 25 27 Cl 0.75488951553665 0.32211954807766 0.30338552311532 35.453 > 25 28 Cl 0.08822284886998 0.32211954807766 0.80338552311532 35.453 > 25 29 Cl 0.42155618220331 0.32211954807766 0.80338552311532 35.453 > 25 30 Cl 0.75488951553665 0.32211954807766 0.80338552311532 35.453 > 25 31 Cl 0.25854057931932 0.95076197409844 0.21324740845728 35.453 > 31 32 Cl 0.59187391265266 0.95076197409844 0.21324740845728 35.453 > 31 33 Cl 0.92520724598599 0.95076197409844 0.21324740845728 35.453 > 31 34 Cl 0.25854057931932 0.95076197409844 0.71324740845728 35.453 > 31 35 Cl 0.59187391265266 0.95076197409844 0.71324740845728 35.453 > 31 36 Cl 0.92520724598599 0.95076197409844 0.71324740845728 35.453 > 31 37 Cl 0.09187391265266 0.54923802590156 0.28675259154272 35.453 > 37 38 Cl 0.42520724598599 0.54923802590156 0.28675259154272 35.453 > 37 39 Cl 0.75854057931932 0.54923802590156 0.28675259154272 35.453 > 37 40 Cl 0.09187391265266 0.54923802590156 0.78675259154272 35.453 > 37 41 Cl 0.42520724598599 0.54923802590156 0.78675259154272 35.453 > 37 42 Cl 0.75854057931932 0.54923802590156 0.78675259154272 35.453 > 37 43 Cl 0.24145942068068 0.54923802590156 0.46324740845728 35.453 > 43 44 Cl 0.57479275401401 0.54923802590156 0.46324740845728 35.453 > 43 45 Cl 0.90812608734734 0.54923802590156 0.46324740845728 35.453 > 43 46 Cl 0.24145942068068 0.54923802590156 0.96324740845728 35.453 > 43 47 Cl 0.57479275401401 0.54923802590156 0.96324740845728 35.453 > 43 48 Cl 0.90812608734734 0.54923802590156 0.96324740845728 35.453 > 43 49 Cl 0.25488951553665 0.17788045192234 0.19661447688468 35.453 > 49 50 Cl 0.58822284886998 0.17788045192234 0.19661447688468 35.453 > 49 51 Cl 0.92155618220331 0.17788045192234 0.19661447688468 35.453 > 49 52 Cl 0.25488951553665 0.17788045192234 0.69661447688468 35.453 > 49 53 Cl 0.58822284886998 0.17788045192234 0.69661447688468 35.453 > 49 54 Cl 0.92155618220331 0.17788045192234 0.69661447688468 35.453 > 49 55 Cl 0.07844381779669 0.82211954807766 0.30338552311532 35.453 > 55 56 Cl 0.41177715113002 0.82211954807766 0.30338552311532 35.453 > 55 57 Cl 0.74511048446335 0.82211954807766 0.30338552311532 35.453 > 55 58 Cl 0.07844381779669 0.82211954807766 0.80338552311532 35.453 > 55 59 Cl 0.41177715113002 0.82211954807766 0.80338552311532 35.453 > 55 60 Cl 0.74511048446335 0.82211954807766 0.80338552311532 35.453 > 55 61 Cl 0.24511048446335 0.32211954807766 0.44661447688468 35.453 > 61 62 Cl 0.57844381779669 0.32211954807766 0.44661447688468 35.453 > 61 63 Cl 0.91177715113002 0.32211954807766 0.44661447688468 35.453 > 61 64 Cl 0.24511048446335 0.32211954807766 0.94661447688468 35.453 > 61 65 Cl 0.57844381779669 0.32211954807766 0.94661447688468 35.453 > 61 66 Cl 0.91177715113002 0.32211954807766 0.94661447688468 35.453 > 61 67 Cl 0.07844381779669 0.17788045192234 0.05338552311532 35.453 > 67 68 Cl 0.41177715113002 0.17788045192234 0.05338552311532 35.453 > 67 69 Cl 0.74511048446335 0.17788045192234 0.05338552311532 35.453 > 67 70 Cl 0.07844381779669 0.17788045192234 0.55338552311532 35.453 > 67 71 Cl 0.41177715113002 0.17788045192234 0.55338552311532 35.453 > 67 72 Cl 0.74511048446335 0.17788045192234 0.55338552311532 35.453 > 67 73 Cl 0.08822284886998 0.67788045192234 0.05338552311532 35.453 > 73 74 Cl 0.42155618220331 0.67788045192234 0.05338552311532 35.453 > 73 75 Cl 0.75488951553665 0.67788045192234 0.05338552311532 35.453 > 73 76 Cl 0.08822284886998 0.67788045192234 0.55338552311532 35.453 > 73 77 Cl 0.42155618220331 0.67788045192234 0.55338552311532 35.453 > 73 78 Cl 0.75488951553665 0.67788045192234 0.55338552311532 35.453 > 73 79 Cl 0.24511048446335 0.67788045192234 0.19661447688468 35.453 > 79 80 Cl 0.57844381779669 0.67788045192234 0.19661447688468 35.453 > 79 81 Cl 0.91177715113002 0.67788045192234 0.19661447688468 35.453 > 79 82 Cl 0.24511048446335 0.67788045192234 0.69661447688468 35.453 > 79 83 Cl 0.57844381779669 0.67788045192234 0.69661447688468 35.453 > 79 84 Cl 0.91177715113002 0.67788045192234 0.69661447688468 35.453 > 79 85 Cl 0.07479275401401 0.04923802590157 0.28675259154272 35.453 > 85 86 Cl 0.40812608734734 0.04923802590157 0.28675259154272 35.453 > 85 87 Cl 0.74145942068068 0.04923802590157 0.28675259154272 35.453 > 85 88 Cl 0.07479275401401 0.04923802590157 0.78675259154272 35.453 > 85 89 Cl 0.40812608734734 0.04923802590157 0.78675259154272 35.453 > 85 90 Cl 0.74145942068068 0.04923802590157 0.78675259154272 35.453 > 85 91 Cl 0.25488951553665 0.82211954807766 0.44661447688468 35.453 > 91 92 Cl 0.58822284886998 0.82211954807766 0.44661447688468 35.453 > 91 93 Cl 0.92155618220331 0.82211954807766 0.44661447688468 35.453 > 91 94 Cl 0.25488951553665 0.82211954807766 0.94661447688468 35.453 > 91 95 Cl 0.58822284886998 0.82211954807766 0.94661447688468 35.453 > 91 96 Cl 0.92155618220331 0.82211954807766 0.94661447688468 35.453 > 91 97 Cl 0.25854057931932 0.04923802590157 0.46324740845728 35.453 > 97 98 Cl 0.59187391265266 0.04923802590157 0.46324740845728 35.453 > 97 99 Cl 0.92520724598599 0.04923802590157 0.46324740845728 35.453 > 97 100 Cl 0.25854057931932 0.04923802590157 0.96324740845728 35.453 > 97 101 Cl 0.59187391265266 0.04923802590157 0.96324740845728 35.453 > 97 102 Cl 0.92520724598599 0.04923802590157 0.96324740845728 35.453 > 97 103 Cl 0.09187391265266 0.45076197409843 0.03675259154272 35.453 > 103 104 Cl 0.42520724598599 0.45076197409843 0.03675259154272 35.453 > 103 105 Cl 0.75854057931932 0.45076197409843 0.03675259154272 35.453 > 103 106 Cl 0.09187391265266 0.45076197409843 0.53675259154272 35.453 > 103 107 Cl 0.42520724598599 0.45076197409843 0.53675259154272 35.453 > 103 108 Cl 0.75854057931932 0.45076197409843 0.53675259154272 35.453 > 103 109 Cl 0.24145942068068 0.45076197409843 0.21324740845728 35.453 > 109 110 Cl 0.57479275401401 0.45076197409843 0.21324740845728 35.453 > 109 111 Cl 0.90812608734734 0.45076197409843 0.21324740845728 35.453 > 109 112 Cl 0.24145942068068 0.45076197409843 0.71324740845728 35.453 > 109 113 Cl 0.57479275401401 0.45076197409843 0.71324740845728 35.453 > 109 114 Cl 0.90812608734734 0.45076197409843 0.71324740845728 35.453 > 109 115 Cl 0.07479275401401 0.95076197409844 0.03675259154272 35.453 > 115 116 Cl 0.40812608734734 0.95076197409844 0.03675259154272 35.453 > 115 117 Cl 0.74145942068068 0.95076197409844 0.03675259154272 35.453 > 115 118 Cl 0.07479275401401 0.95076197409844 0.53675259154272 35.453 > 115 119 Cl 0.40812608734734 0.95076197409844 0.53675259154272 35.453 > 115 120 Cl 0.74145942068068 0.95076197409844 0.53675259154272 35.453 > 115 121 Sc 0.00000000000000 0.07039913400727 0.12500000000000 44.956 > 121 122 Sc 0.33333333333333 0.07039913400727 0.12500000000000 44.956 > 121 123 Sc 0.66666666666667 0.07039913400727 0.12500000000000 44.956 > 121 124 Sc 0.00000000000000 0.07039913400727 0.62500000000000 44.956 > 121 125 Sc 0.33333333333333 0.07039913400727 0.62500000000000 44.956 > 121 126 Sc 0.66666666666667 0.07039913400727 0.62500000000000 44.956 > 121 127 Sc 0.16666666666667 0.57039913400727 0.12500000000000 44.956 > 127 128 Sc 0.50000000000000 0.57039913400727 0.12500000000000 44.956 > 127 129 Sc 0.83333333333333 0.57039913400727 0.12500000000000 44.956 > 127 130 Sc 0.16666666666667 0.57039913400727 0.62500000000000 44.956 > 127 131 Sc 0.50000000000000 0.57039913400727 0.62500000000000 44.956 > 127 132 Sc 0.83333333333333 0.57039913400727 0.62500000000000 44.956 > 127 133 Sc 0.00000000000000 0.92960086599273 0.37500000000000 44.956 > 133 134 Sc 0.33333333333333 0.92960086599273 0.37500000000000 44.956 > 133 135 Sc 0.66666666666667 0.92960086599273 0.37500000000000 44.956 > 133 136 Sc 0.00000000000000 0.92960086599273 0.87500000000000 44.956 > 133 137 Sc 0.33333333333333 0.92960086599273 0.87500000000000 44.956 > 133 138 Sc 0.66666666666667 0.92960086599273 0.87500000000000 44.956 > 133 139 Sc 0.16666666666667 0.42960086599273 0.37500000000000 44.956 > 139 140 Sc 0.50000000000000 0.42960086599273 0.37500000000000 44.956 > 139 141 Sc 0.83333333333333 0.42960086599273 0.37500000000000 44.956 > 139 142 Sc 0.16666666666667 0.42960086599273 0.87500000000000 44.956 > 139 143 Sc 0.50000000000000 0.42960086599273 0.87500000000000 44.956 > 139 144 Sc 0.83333333333333 0.42960086599273 0.87500000000000 44.956 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9481914 0.0000000 0.0000000 0.0000000 3.1014119 0.0000000 0.0000000 0.0000000 3.2056893 -------------------------- Born effective charges -------------------------- 1 Na 1.2231009 -0.0000000 0.1331364 -0.0000000 1.3553347 0.0000000 0.0817047 0.0000000 1.1545715 2 Na 1.2231009 -0.0000000 -0.1331364 -0.0000000 1.3553347 0.0000000 -0.0817047 0.0000000 1.1545715 3 Na 1.2231009 -0.0000000 0.1331364 -0.0000000 1.3553347 0.0000000 0.0817047 0.0000000 1.1545715 4 Na 1.2231009 -0.0000000 -0.1331364 -0.0000000 1.3553347 0.0000000 -0.0817047 0.0000000 1.1545715 5 Cl -1.0716778 -0.5205872 -0.4179627 -0.4741008 -1.3687455 -0.3295861 -0.4307674 -0.2917817 -0.9114411 6 Cl -0.9253923 -0.3275269 -0.2409606 -0.2790089 -0.9711167 0.3979025 -0.2578428 0.4519964 -1.5484007 7 Cl -0.9253923 0.3275269 0.2409606 0.2790089 -0.9711167 0.3979025 0.2578428 0.4519964 -1.5484007 8 Cl -0.9253923 -0.3275269 0.2409606 -0.2790089 -0.9711167 -0.3979025 0.2578428 -0.4519964 -1.5484007 9 Cl -1.0716778 0.5205872 0.4179627 0.4741008 -1.3687455 -0.3295861 0.4307674 -0.2917817 -0.9114411 10 Cl -1.0716778 0.5205872 0.4179627 0.4741008 -1.3687455 -0.3295861 0.4307674 -0.2917817 -0.9114411 11 Cl -1.0716778 0.5205872 -0.4179627 0.4741008 -1.3687455 0.3295861 -0.4307674 0.2917817 -0.9114411 12 Cl -1.0716778 -0.5205872 0.4179627 -0.4741008 -1.3687455 0.3295861 0.4307674 0.2917817 -0.9114411 13 Cl -1.0716778 0.5205872 -0.4179627 0.4741008 -1.3687455 0.3295861 -0.4307674 0.2917817 -0.9114411 14 Cl -1.0716778 -0.5205872 -0.4179627 -0.4741008 -1.3687455 -0.3295861 -0.4307674 -0.2917817 -0.9114411 15 Cl -0.9253923 -0.3275269 -0.2409606 -0.2790089 -0.9711167 0.3979025 -0.2578428 0.4519964 -1.5484007 16 Cl -1.0716778 -0.5205872 0.4179627 -0.4741008 -1.3687455 0.3295861 0.4307674 0.2917817 -0.9114411 17 Cl -0.9253923 0.3275269 -0.2409606 0.2790089 -0.9711167 -0.3979025 -0.2578428 -0.4519964 -1.5484007 18 Cl -0.9253923 -0.3275269 0.2409606 -0.2790089 -0.9711167 -0.3979025 0.2578428 -0.4519964 -1.5484007 19 Cl -0.9253923 0.3275269 0.2409606 0.2790089 -0.9711167 0.3979025 0.2578428 0.4519964 -1.5484007 20 Cl -0.9253923 0.3275269 -0.2409606 0.2790089 -0.9711167 -0.3979025 -0.2578428 -0.4519964 -1.5484007 21 Sc 2.7710394 -0.0000000 -0.2175008 -0.0000000 3.3243897 0.0000000 -0.2165417 0.0000000 3.7651120 22 Sc 2.7710394 -0.0000000 0.2175008 -0.0000000 3.3243897 0.0000000 0.2165417 0.0000000 3.7651120 23 Sc 2.7710394 -0.0000000 -0.2175008 -0.0000000 3.3243897 0.0000000 -0.2165417 0.0000000 3.7651120 24 Sc 2.7710394 -0.0000000 0.2175008 -0.0000000 3.3243897 0.0000000 0.2165417 0.0000000 3.7651120 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 08:08:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:08:13]------------------------- 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): [3 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.208999090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.445957450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.315710190000002 Atomic positions (fractional): 1 Na 0.00000000000000 0.32041004347850 0.25000000000000 22.990 2 Na 0.50000000000000 0.17958995652150 0.75000000000000 22.990 3 Na 0.00000000000000 0.67958995652150 0.75000000000000 22.990 4 Na 0.50000000000000 0.82041004347850 0.25000000000000 22.990 5 Cl 0.26466854660994 0.32211954807766 0.60677104623063 35.453 6 Cl 0.77562173795797 0.95076197409844 0.42649481691456 35.453 7 Cl 0.27562173795797 0.54923802590156 0.57350518308544 35.453 8 Cl 0.72437826204203 0.54923802590156 0.92649481691456 35.453 9 Cl 0.76466854660994 0.17788045192234 0.39322895376937 35.453 10 Cl 0.23533145339006 0.82211954807766 0.60677104623063 35.453 11 Cl 0.73533145339006 0.32211954807766 0.89322895376937 35.453 12 Cl 0.23533145339006 0.17788045192234 0.10677104623063 35.453 13 Cl 0.26466854660994 0.67788045192234 0.10677104623063 35.453 14 Cl 0.73533145339006 0.67788045192234 0.39322895376937 35.453 15 Cl 0.22437826204203 0.04923802590157 0.57350518308544 35.453 16 Cl 0.76466854660994 0.82211954807766 0.89322895376937 35.453 17 Cl 0.77562173795797 0.04923802590157 0.92649481691456 35.453 18 Cl 0.27562173795797 0.45076197409843 0.07350518308544 35.453 19 Cl 0.72437826204203 0.45076197409843 0.42649481691456 35.453 20 Cl 0.22437826204203 0.95076197409844 0.07350518308544 35.453 21 Sc 0.00000000000000 0.07039913400727 0.25000000000000 44.956 22 Sc 0.50000000000000 0.57039913400727 0.25000000000000 44.956 23 Sc 0.00000000000000 0.92960086599273 0.75000000000000 44.956 24 Sc 0.50000000000000 0.42960086599273 0.75000000000000 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.626997270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.445957450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.631420380000003 Atomic positions (fractional): 1 Na 0.00000000000000 0.32041004347850 0.12500000000000 22.990 > 1 2 Na 0.33333333333333 0.32041004347850 0.12500000000000 22.990 > 1 3 Na 0.66666666666667 0.32041004347850 0.12500000000000 22.990 > 1 4 Na 0.00000000000000 0.32041004347850 0.62500000000000 22.990 > 1 5 Na 0.33333333333333 0.32041004347850 0.62500000000000 22.990 > 1 6 Na 0.66666666666667 0.32041004347850 0.62500000000000 22.990 > 1 7 Na 0.16666666666667 0.17958995652150 0.37500000000000 22.990 > 7 8 Na 0.50000000000000 0.17958995652150 0.37500000000000 22.990 > 7 9 Na 0.83333333333333 0.17958995652150 0.37500000000000 22.990 > 7 10 Na 0.16666666666667 0.17958995652150 0.87500000000000 22.990 > 7 11 Na 0.50000000000000 0.17958995652150 0.87500000000000 22.990 > 7 12 Na 0.83333333333333 0.17958995652150 0.87500000000000 22.990 > 7 13 Na 0.00000000000000 0.67958995652150 0.37500000000000 22.990 > 13 14 Na 0.33333333333333 0.67958995652150 0.37500000000000 22.990 > 13 15 Na 0.66666666666667 0.67958995652150 0.37500000000000 22.990 > 13 16 Na 0.00000000000000 0.67958995652150 0.87500000000000 22.990 > 13 17 Na 0.33333333333333 0.67958995652150 0.87500000000000 22.990 > 13 18 Na 0.66666666666667 0.67958995652150 0.87500000000000 22.990 > 13 19 Na 0.16666666666667 0.82041004347850 0.12500000000000 22.990 > 19 20 Na 0.50000000000000 0.82041004347850 0.12500000000000 22.990 > 19 21 Na 0.83333333333333 0.82041004347850 0.12500000000000 22.990 > 19 22 Na 0.16666666666667 0.82041004347850 0.62500000000000 22.990 > 19 23 Na 0.50000000000000 0.82041004347850 0.62500000000000 22.990 > 19 24 Na 0.83333333333333 0.82041004347850 0.62500000000000 22.990 > 19 25 Cl 0.08822284886998 0.32211954807766 0.30338552311532 35.453 > 25 26 Cl 0.42155618220331 0.32211954807766 0.30338552311532 35.453 > 25 27 Cl 0.75488951553665 0.32211954807766 0.30338552311532 35.453 > 25 28 Cl 0.08822284886998 0.32211954807766 0.80338552311532 35.453 > 25 29 Cl 0.42155618220331 0.32211954807766 0.80338552311532 35.453 > 25 30 Cl 0.75488951553665 0.32211954807766 0.80338552311532 35.453 > 25 31 Cl 0.25854057931932 0.95076197409844 0.21324740845728 35.453 > 31 32 Cl 0.59187391265266 0.95076197409844 0.21324740845728 35.453 > 31 33 Cl 0.92520724598599 0.95076197409844 0.21324740845728 35.453 > 31 34 Cl 0.25854057931932 0.95076197409844 0.71324740845728 35.453 > 31 35 Cl 0.59187391265266 0.95076197409844 0.71324740845728 35.453 > 31 36 Cl 0.92520724598599 0.95076197409844 0.71324740845728 35.453 > 31 37 Cl 0.09187391265266 0.54923802590156 0.28675259154272 35.453 > 37 38 Cl 0.42520724598599 0.54923802590156 0.28675259154272 35.453 > 37 39 Cl 0.75854057931932 0.54923802590156 0.28675259154272 35.453 > 37 40 Cl 0.09187391265266 0.54923802590156 0.78675259154272 35.453 > 37 41 Cl 0.42520724598599 0.54923802590156 0.78675259154272 35.453 > 37 42 Cl 0.75854057931932 0.54923802590156 0.78675259154272 35.453 > 37 43 Cl 0.24145942068068 0.54923802590156 0.46324740845728 35.453 > 43 44 Cl 0.57479275401401 0.54923802590156 0.46324740845728 35.453 > 43 45 Cl 0.90812608734734 0.54923802590156 0.46324740845728 35.453 > 43 46 Cl 0.24145942068068 0.54923802590156 0.96324740845728 35.453 > 43 47 Cl 0.57479275401401 0.54923802590156 0.96324740845728 35.453 > 43 48 Cl 0.90812608734734 0.54923802590156 0.96324740845728 35.453 > 43 49 Cl 0.25488951553665 0.17788045192234 0.19661447688468 35.453 > 49 50 Cl 0.58822284886998 0.17788045192234 0.19661447688468 35.453 > 49 51 Cl 0.92155618220331 0.17788045192234 0.19661447688468 35.453 > 49 52 Cl 0.25488951553665 0.17788045192234 0.69661447688468 35.453 > 49 53 Cl 0.58822284886998 0.17788045192234 0.69661447688468 35.453 > 49 54 Cl 0.92155618220331 0.17788045192234 0.69661447688468 35.453 > 49 55 Cl 0.07844381779669 0.82211954807766 0.30338552311532 35.453 > 55 56 Cl 0.41177715113002 0.82211954807766 0.30338552311532 35.453 > 55 57 Cl 0.74511048446335 0.82211954807766 0.30338552311532 35.453 > 55 58 Cl 0.07844381779669 0.82211954807766 0.80338552311532 35.453 > 55 59 Cl 0.41177715113002 0.82211954807766 0.80338552311532 35.453 > 55 60 Cl 0.74511048446335 0.82211954807766 0.80338552311532 35.453 > 55 61 Cl 0.24511048446335 0.32211954807766 0.44661447688468 35.453 > 61 62 Cl 0.57844381779669 0.32211954807766 0.44661447688468 35.453 > 61 63 Cl 0.91177715113002 0.32211954807766 0.44661447688468 35.453 > 61 64 Cl 0.24511048446335 0.32211954807766 0.94661447688468 35.453 > 61 65 Cl 0.57844381779669 0.32211954807766 0.94661447688468 35.453 > 61 66 Cl 0.91177715113002 0.32211954807766 0.94661447688468 35.453 > 61 67 Cl 0.07844381779669 0.17788045192234 0.05338552311532 35.453 > 67 68 Cl 0.41177715113002 0.17788045192234 0.05338552311532 35.453 > 67 69 Cl 0.74511048446335 0.17788045192234 0.05338552311532 35.453 > 67 70 Cl 0.07844381779669 0.17788045192234 0.55338552311532 35.453 > 67 71 Cl 0.41177715113002 0.17788045192234 0.55338552311532 35.453 > 67 72 Cl 0.74511048446335 0.17788045192234 0.55338552311532 35.453 > 67 73 Cl 0.08822284886998 0.67788045192234 0.05338552311532 35.453 > 73 74 Cl 0.42155618220331 0.67788045192234 0.05338552311532 35.453 > 73 75 Cl 0.75488951553665 0.67788045192234 0.05338552311532 35.453 > 73 76 Cl 0.08822284886998 0.67788045192234 0.55338552311532 35.453 > 73 77 Cl 0.42155618220331 0.67788045192234 0.55338552311532 35.453 > 73 78 Cl 0.75488951553665 0.67788045192234 0.55338552311532 35.453 > 73 79 Cl 0.24511048446335 0.67788045192234 0.19661447688468 35.453 > 79 80 Cl 0.57844381779669 0.67788045192234 0.19661447688468 35.453 > 79 81 Cl 0.91177715113002 0.67788045192234 0.19661447688468 35.453 > 79 82 Cl 0.24511048446335 0.67788045192234 0.69661447688468 35.453 > 79 83 Cl 0.57844381779669 0.67788045192234 0.69661447688468 35.453 > 79 84 Cl 0.91177715113002 0.67788045192234 0.69661447688468 35.453 > 79 85 Cl 0.07479275401401 0.04923802590157 0.28675259154272 35.453 > 85 86 Cl 0.40812608734734 0.04923802590157 0.28675259154272 35.453 > 85 87 Cl 0.74145942068068 0.04923802590157 0.28675259154272 35.453 > 85 88 Cl 0.07479275401401 0.04923802590157 0.78675259154272 35.453 > 85 89 Cl 0.40812608734734 0.04923802590157 0.78675259154272 35.453 > 85 90 Cl 0.74145942068068 0.04923802590157 0.78675259154272 35.453 > 85 91 Cl 0.25488951553665 0.82211954807766 0.44661447688468 35.453 > 91 92 Cl 0.58822284886998 0.82211954807766 0.44661447688468 35.453 > 91 93 Cl 0.92155618220331 0.82211954807766 0.44661447688468 35.453 > 91 94 Cl 0.25488951553665 0.82211954807766 0.94661447688468 35.453 > 91 95 Cl 0.58822284886998 0.82211954807766 0.94661447688468 35.453 > 91 96 Cl 0.92155618220331 0.82211954807766 0.94661447688468 35.453 > 91 97 Cl 0.25854057931932 0.04923802590157 0.46324740845728 35.453 > 97 98 Cl 0.59187391265266 0.04923802590157 0.46324740845728 35.453 > 97 99 Cl 0.92520724598599 0.04923802590157 0.46324740845728 35.453 > 97 100 Cl 0.25854057931932 0.04923802590157 0.96324740845728 35.453 > 97 101 Cl 0.59187391265266 0.04923802590157 0.96324740845728 35.453 > 97 102 Cl 0.92520724598599 0.04923802590157 0.96324740845728 35.453 > 97 103 Cl 0.09187391265266 0.45076197409843 0.03675259154272 35.453 > 103 104 Cl 0.42520724598599 0.45076197409843 0.03675259154272 35.453 > 103 105 Cl 0.75854057931932 0.45076197409843 0.03675259154272 35.453 > 103 106 Cl 0.09187391265266 0.45076197409843 0.53675259154272 35.453 > 103 107 Cl 0.42520724598599 0.45076197409843 0.53675259154272 35.453 > 103 108 Cl 0.75854057931932 0.45076197409843 0.53675259154272 35.453 > 103 109 Cl 0.24145942068068 0.45076197409843 0.21324740845728 35.453 > 109 110 Cl 0.57479275401401 0.45076197409843 0.21324740845728 35.453 > 109 111 Cl 0.90812608734734 0.45076197409843 0.21324740845728 35.453 > 109 112 Cl 0.24145942068068 0.45076197409843 0.71324740845728 35.453 > 109 113 Cl 0.57479275401401 0.45076197409843 0.71324740845728 35.453 > 109 114 Cl 0.90812608734734 0.45076197409843 0.71324740845728 35.453 > 109 115 Cl 0.07479275401401 0.95076197409844 0.03675259154272 35.453 > 115 116 Cl 0.40812608734734 0.95076197409844 0.03675259154272 35.453 > 115 117 Cl 0.74145942068068 0.95076197409844 0.03675259154272 35.453 > 115 118 Cl 0.07479275401401 0.95076197409844 0.53675259154272 35.453 > 115 119 Cl 0.40812608734734 0.95076197409844 0.53675259154272 35.453 > 115 120 Cl 0.74145942068068 0.95076197409844 0.53675259154272 35.453 > 115 121 Sc 0.00000000000000 0.07039913400727 0.12500000000000 44.956 > 121 122 Sc 0.33333333333333 0.07039913400727 0.12500000000000 44.956 > 121 123 Sc 0.66666666666667 0.07039913400727 0.12500000000000 44.956 > 121 124 Sc 0.00000000000000 0.07039913400727 0.62500000000000 44.956 > 121 125 Sc 0.33333333333333 0.07039913400727 0.62500000000000 44.956 > 121 126 Sc 0.66666666666667 0.07039913400727 0.62500000000000 44.956 > 121 127 Sc 0.16666666666667 0.57039913400727 0.12500000000000 44.956 > 127 128 Sc 0.50000000000000 0.57039913400727 0.12500000000000 44.956 > 127 129 Sc 0.83333333333333 0.57039913400727 0.12500000000000 44.956 > 127 130 Sc 0.16666666666667 0.57039913400727 0.62500000000000 44.956 > 127 131 Sc 0.50000000000000 0.57039913400727 0.62500000000000 44.956 > 127 132 Sc 0.83333333333333 0.57039913400727 0.62500000000000 44.956 > 127 133 Sc 0.00000000000000 0.92960086599273 0.37500000000000 44.956 > 133 134 Sc 0.33333333333333 0.92960086599273 0.37500000000000 44.956 > 133 135 Sc 0.66666666666667 0.92960086599273 0.37500000000000 44.956 > 133 136 Sc 0.00000000000000 0.92960086599273 0.87500000000000 44.956 > 133 137 Sc 0.33333333333333 0.92960086599273 0.87500000000000 44.956 > 133 138 Sc 0.66666666666667 0.92960086599273 0.87500000000000 44.956 > 133 139 Sc 0.16666666666667 0.42960086599273 0.37500000000000 44.956 > 139 140 Sc 0.50000000000000 0.42960086599273 0.37500000000000 44.956 > 139 141 Sc 0.83333333333333 0.42960086599273 0.37500000000000 44.956 > 139 142 Sc 0.16666666666667 0.42960086599273 0.87500000000000 44.956 > 139 143 Sc 0.50000000000000 0.42960086599273 0.87500000000000 44.956 > 139 144 Sc 0.83333333333333 0.42960086599273 0.87500000000000 44.956 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9481914 0.0000000 0.0000000 0.0000000 3.1014119 0.0000000 0.0000000 0.0000000 3.2056893 -------------------------- Born effective charges -------------------------- 1 Na 1.2231009 -0.0000000 0.1331364 -0.0000000 1.3553347 0.0000000 0.0817047 0.0000000 1.1545715 2 Na 1.2231009 -0.0000000 -0.1331364 -0.0000000 1.3553347 0.0000000 -0.0817047 0.0000000 1.1545715 3 Na 1.2231009 -0.0000000 0.1331364 -0.0000000 1.3553347 0.0000000 0.0817047 0.0000000 1.1545715 4 Na 1.2231009 -0.0000000 -0.1331364 -0.0000000 1.3553347 0.0000000 -0.0817047 0.0000000 1.1545715 5 Cl -1.0716778 -0.5205872 -0.4179627 -0.4741008 -1.3687455 -0.3295861 -0.4307674 -0.2917817 -0.9114411 6 Cl -0.9253923 -0.3275269 -0.2409606 -0.2790089 -0.9711167 0.3979025 -0.2578428 0.4519964 -1.5484007 7 Cl -0.9253923 0.3275269 0.2409606 0.2790089 -0.9711167 0.3979025 0.2578428 0.4519964 -1.5484007 8 Cl -0.9253923 -0.3275269 0.2409606 -0.2790089 -0.9711167 -0.3979025 0.2578428 -0.4519964 -1.5484007 9 Cl -1.0716778 0.5205872 0.4179627 0.4741008 -1.3687455 -0.3295861 0.4307674 -0.2917817 -0.9114411 10 Cl -1.0716778 0.5205872 0.4179627 0.4741008 -1.3687455 -0.3295861 0.4307674 -0.2917817 -0.9114411 11 Cl -1.0716778 0.5205872 -0.4179627 0.4741008 -1.3687455 0.3295861 -0.4307674 0.2917817 -0.9114411 12 Cl -1.0716778 -0.5205872 0.4179627 -0.4741008 -1.3687455 0.3295861 0.4307674 0.2917817 -0.9114411 13 Cl -1.0716778 0.5205872 -0.4179627 0.4741008 -1.3687455 0.3295861 -0.4307674 0.2917817 -0.9114411 14 Cl -1.0716778 -0.5205872 -0.4179627 -0.4741008 -1.3687455 -0.3295861 -0.4307674 -0.2917817 -0.9114411 15 Cl -0.9253923 -0.3275269 -0.2409606 -0.2790089 -0.9711167 0.3979025 -0.2578428 0.4519964 -1.5484007 16 Cl -1.0716778 -0.5205872 0.4179627 -0.4741008 -1.3687455 0.3295861 0.4307674 0.2917817 -0.9114411 17 Cl -0.9253923 0.3275269 -0.2409606 0.2790089 -0.9711167 -0.3979025 -0.2578428 -0.4519964 -1.5484007 18 Cl -0.9253923 -0.3275269 0.2409606 -0.2790089 -0.9711167 -0.3979025 0.2578428 -0.4519964 -1.5484007 19 Cl -0.9253923 0.3275269 0.2409606 0.2790089 -0.9711167 0.3979025 0.2578428 0.4519964 -1.5484007 20 Cl -0.9253923 0.3275269 -0.2409606 0.2790089 -0.9711167 -0.3979025 -0.2578428 -0.4519964 -1.5484007 21 Sc 2.7710394 -0.0000000 -0.2175008 -0.0000000 3.3243897 0.0000000 -0.2165417 0.0000000 3.7651120 22 Sc 2.7710394 -0.0000000 0.2175008 -0.0000000 3.3243897 0.0000000 0.2165417 0.0000000 3.7651120 23 Sc 2.7710394 -0.0000000 -0.2175008 -0.0000000 3.3243897 0.0000000 -0.2165417 0.0000000 3.7651120 24 Sc 2.7710394 -0.0000000 0.2175008 -0.0000000 3.3243897 0.0000000 0.2165417 0.0000000 3.7651120 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 3 8 ] 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: 0.49, Number of G-points: 291, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 0.000) 0.000 0.974 ( 0.000 0.000 0.000) 0.000 1.107 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.244 ( 0.000 0.000 0.000) 0.000 4.363 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.256 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.760 ( 0.000 0.000 0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.140 ( 0.000 0.000 0.000) 0.000 6.353 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 7.657 ( 0.000 0.000 0.000) 0.000 7.690 ( 0.000 0.000 0.000) 0.000 8.031 ( 0.000 0.000 0.000) 0.000 8.104 ( 0.000 0.000 0.000) 0.000 8.158 ( 0.000 0.000 0.000) 0.000 8.190 ( 0.000 0.000 0.000) 0.000 8.462 ( 0.000 0.000 0.000) 0.000 8.609 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 9.721 ( 0.000 0.000 0.000) 0.000 9.881 ( 0.000 0.000 0.000) 0.000 9.891 ( 0.000 0.000 0.000) 0.000 10.257 ( 0.000 0.000 0.000) 0.000 10.400 ( 0.000 0.000 0.000) 0.000 10.488 ( 0.000 0.000 0.000) 0.000 11.268 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.12 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 15.340 0.000 0.000) 15.340 0.427 ( 20.227 0.000 0.000) 20.227 0.574 ( 27.024 0.000 0.000) 27.024 0.905 ( 8.006 0.000 0.000) 8.006 1.014 ( 3.540 0.000 0.000) 3.540 1.190 ( 7.044 0.000 0.000) 7.044 1.271 ( 0.588 0.000 0.000) 0.588 1.738 ( -1.853 0.000 0.000) 1.853 1.861 ( 2.126 0.000 0.000) 2.126 1.932 ( 1.474 0.000 0.000) 1.474 2.016 ( -0.887 0.000 0.000) 0.887 2.038 ( 3.563 0.000 0.000) 3.563 2.072 ( -4.983 0.000 0.000) 4.983 2.261 ( -3.860 0.000 0.000) 3.860 2.305 ( 5.753 0.000 0.000) 5.753 2.354 ( -1.097 0.000 0.000) 1.097 2.500 ( 0.650 0.000 0.000) 0.650 2.536 ( 0.761 0.000 0.000) 0.761 2.678 ( 0.013 0.000 0.000) 0.013 2.703 ( -0.787 0.000 0.000) 0.787 2.884 ( 3.656 0.000 0.000) 3.656 2.899 ( 0.694 0.000 0.000) 0.694 2.937 ( 2.827 0.000 0.000) 2.827 3.129 ( 0.506 0.000 0.000) 0.506 3.307 ( -0.620 0.000 0.000) 0.620 3.383 ( 3.770 0.000 0.000) 3.770 3.403 ( -2.966 0.000 0.000) 2.966 3.654 ( -2.500 0.000 0.000) 2.500 3.673 ( -2.430 0.000 0.000) 2.430 3.812 ( 0.797 0.000 0.000) 0.797 3.831 ( 1.144 0.000 0.000) 1.144 4.004 ( -4.055 0.000 0.000) 4.055 4.040 ( 3.266 0.000 0.000) 3.266 4.125 ( -10.064 0.000 0.000) 10.064 4.296 ( -12.716 0.000 0.000) 12.716 4.365 ( -0.650 0.000 0.000) 0.650 4.619 ( -0.976 0.000 0.000) 0.976 4.733 ( -3.770 0.000 0.000) 3.770 4.747 ( -9.686 0.000 0.000) 9.686 4.858 ( 12.285 0.000 0.000) 12.285 4.893 ( -5.536 0.000 0.000) 5.536 5.027 ( -1.692 0.000 0.000) 1.692 5.164 ( -0.521 0.000 0.000) 0.521 5.209 ( -0.861 0.000 0.000) 0.861 5.341 ( 5.952 0.000 0.000) 5.952 5.362 ( 6.394 0.000 0.000) 6.394 5.371 ( 7.601 0.000 0.000) 7.601 5.730 ( -3.074 0.000 0.000) 3.074 5.856 ( -0.818 0.000 0.000) 0.818 5.865 ( -0.726 0.000 0.000) 0.726 5.916 ( 0.360 0.000 0.000) 0.360 6.065 ( 1.015 0.000 0.000) 1.015 6.070 ( -5.700 0.000 0.000) 5.700 6.095 ( 0.954 0.000 0.000) 0.954 6.354 ( 0.049 0.000 0.000) 0.049 6.366 ( 0.079 0.000 0.000) 0.079 7.653 ( -0.305 0.000 0.000) 0.305 7.678 ( -0.946 0.000 0.000) 0.946 8.032 ( 0.172 0.000 0.000) 0.172 8.136 ( 2.856 0.000 0.000) 2.856 8.144 ( -1.224 0.000 0.000) 1.224 8.209 ( 1.761 0.000 0.000) 1.761 8.497 ( 3.180 0.000 0.000) 3.180 8.637 ( 2.684 0.000 0.000) 2.684 9.518 ( -2.147 0.000 0.000) 2.147 9.727 ( 0.648 0.000 0.000) 0.648 9.843 ( -3.559 0.000 0.000) 3.559 10.236 ( -2.517 0.000 0.000) 2.517 10.366 ( -3.256 0.000 0.000) 3.256 10.569 ( 8.043 0.000 0.000) 8.043 11.116 ( -14.114 0.000 0.000) 14.114 11.382 ( -1.686 0.000 0.000) 1.686 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.25 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 16.406 0.000 0.000) 16.406 0.797 ( 16.180 0.000 0.000) 16.180 1.050 ( 19.225 0.000 0.000) 19.225 1.096 ( 9.962 0.000 0.000) 9.962 1.104 ( 5.003 0.000 0.000) 5.003 1.302 ( 2.183 0.000 0.000) 2.183 1.338 ( 6.817 0.000 0.000) 6.817 1.688 ( -2.900 0.000 0.000) 2.900 1.869 ( -5.133 0.000 0.000) 5.133 1.917 ( 2.619 0.000 0.000) 2.619 1.969 ( -5.196 0.000 0.000) 5.196 2.094 ( -2.898 0.000 0.000) 2.898 2.118 ( 8.702 0.000 0.000) 8.702 2.181 ( 1.368 0.000 0.000) 1.368 2.344 ( 0.039 0.000 0.000) 0.039 2.430 ( 6.704 0.000 0.000) 6.704 2.525 ( 1.995 0.000 0.000) 1.995 2.570 ( 3.254 0.000 0.000) 3.254 2.680 ( 0.252 0.000 0.000) 0.252 2.689 ( -0.450 0.000 0.000) 0.450 2.927 ( 2.138 0.000 0.000) 2.138 2.979 ( 5.606 0.000 0.000) 5.606 3.001 ( 3.096 0.000 0.000) 3.096 3.135 ( -0.097 0.000 0.000) 0.097 3.294 ( -0.495 0.000 0.000) 0.495 3.330 ( -4.120 0.000 0.000) 4.120 3.471 ( 4.401 0.000 0.000) 4.401 3.571 ( -7.394 0.000 0.000) 7.394 3.579 ( -5.237 0.000 0.000) 5.237 3.798 ( -5.543 0.000 0.000) 5.543 3.847 ( 0.047 0.000 0.000) 0.047 3.906 ( -7.815 0.000 0.000) 7.815 3.923 ( -3.553 0.000 0.000) 3.553 4.063 ( -10.656 0.000 0.000) 10.656 4.120 ( 4.392 0.000 0.000) 4.392 4.343 ( -1.125 0.000 0.000) 1.125 4.558 ( -7.778 0.000 0.000) 7.778 4.591 ( -1.635 0.000 0.000) 1.635 4.634 ( -5.827 0.000 0.000) 5.827 4.759 ( -6.678 0.000 0.000) 6.678 5.019 ( 0.003 0.000 0.000) 0.003 5.034 ( 4.175 0.000 0.000) 4.175 5.165 ( 0.274 0.000 0.000) 0.274 5.187 ( -1.185 0.000 0.000) 1.185 5.452 ( 4.660 0.000 0.000) 4.660 5.477 ( 4.530 0.000 0.000) 4.530 5.515 ( 6.297 0.000 0.000) 6.297 5.659 ( -2.479 0.000 0.000) 2.479 5.841 ( -0.767 0.000 0.000) 0.767 5.852 ( -0.565 0.000 0.000) 0.565 5.918 ( -0.185 0.000 0.000) 0.185 5.964 ( -4.053 0.000 0.000) 4.053 6.090 ( 1.258 0.000 0.000) 1.258 6.115 ( 0.798 0.000 0.000) 0.798 6.354 ( -0.006 0.000 0.000) 0.006 6.367 ( 0.039 0.000 0.000) 0.039 7.647 ( -0.310 0.000 0.000) 0.310 7.660 ( -0.744 0.000 0.000) 0.744 8.039 ( 0.538 0.000 0.000) 0.538 8.117 ( -1.263 0.000 0.000) 1.263 8.203 ( 3.444 0.000 0.000) 3.444 8.254 ( 2.448 0.000 0.000) 2.448 8.576 ( 4.385 0.000 0.000) 4.385 8.704 ( 3.473 0.000 0.000) 3.473 9.474 ( -1.693 0.000 0.000) 1.693 9.749 ( -5.512 0.000 0.000) 5.512 9.753 ( 2.256 0.000 0.000) 2.256 10.168 ( -3.520 0.000 0.000) 3.520 10.280 ( -4.913 0.000 0.000) 4.913 10.757 ( -20.035 0.000 0.000) 20.035 10.777 ( 11.401 0.000 0.000) 11.401 11.334 ( -3.061 0.000 0.000) 3.061 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.38 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 14.805 0.000 0.000) 14.805 1.068 ( 10.494 0.000 0.000) 10.494 1.196 ( 3.584 0.000 0.000) 3.584 1.270 ( 6.579 0.000 0.000) 6.579 1.313 ( 6.501 0.000 0.000) 6.501 1.318 ( -2.044 0.000 0.000) 2.044 1.460 ( 5.609 0.000 0.000) 5.609 1.633 ( -2.527 0.000 0.000) 2.527 1.793 ( -1.416 0.000 0.000) 1.416 1.876 ( -3.222 0.000 0.000) 3.222 1.927 ( -1.885 0.000 0.000) 1.885 1.952 ( -7.742 0.000 0.000) 7.742 2.281 ( 5.721 0.000 0.000) 5.721 2.304 ( 6.147 0.000 0.000) 6.147 2.364 ( 3.729 0.000 0.000) 3.729 2.576 ( 7.425 0.000 0.000) 7.425 2.582 ( 2.560 0.000 0.000) 2.560 2.667 ( 4.627 0.000 0.000) 4.627 2.686 ( 0.069 0.000 0.000) 0.069 2.688 ( 0.666 0.000 0.000) 0.666 2.997 ( 5.604 0.000 0.000) 5.604 3.047 ( 1.419 0.000 0.000) 1.419 3.107 ( 7.243 0.000 0.000) 7.243 3.120 ( -1.352 0.000 0.000) 1.352 3.252 ( -2.497 0.000 0.000) 2.497 3.286 ( -0.548 0.000 0.000) 0.548 3.425 ( -10.176 0.000 0.000) 10.176 3.440 ( -3.797 0.000 0.000) 3.797 3.529 ( 0.116 0.000 0.000) 0.116 3.557 ( -13.948 0.000 0.000) 13.948 3.838 ( -0.466 0.000 0.000) 0.466 3.858 ( -3.043 0.000 0.000) 3.043 3.859 ( -0.825 0.000 0.000) 0.825 3.868 ( -7.774 0.000 0.000) 7.774 4.209 ( 4.342 0.000 0.000) 4.342 4.327 ( -0.735 0.000 0.000) 0.735 4.458 ( -2.394 0.000 0.000) 2.394 4.515 ( -5.375 0.000 0.000) 5.375 4.566 ( -0.577 0.000 0.000) 0.577 4.644 ( -4.615 0.000 0.000) 4.615 5.013 ( -0.568 0.000 0.000) 0.568 5.038 ( -2.090 0.000 0.000) 2.090 5.167 ( -0.445 0.000 0.000) 0.445 5.167 ( -0.413 0.000 0.000) 0.413 5.523 ( 2.390 0.000 0.000) 2.390 5.539 ( 1.721 0.000 0.000) 1.721 5.619 ( 4.074 0.000 0.000) 4.074 5.662 ( 1.808 0.000 0.000) 1.808 5.822 ( -0.901 0.000 0.000) 0.901 5.840 ( -0.750 0.000 0.000) 0.750 5.910 ( -0.507 0.000 0.000) 0.507 5.913 ( -1.229 0.000 0.000) 1.229 6.111 ( 0.777 0.000 0.000) 0.777 6.124 ( 0.129 0.000 0.000) 0.129 6.356 ( 0.190 0.000 0.000) 0.190 6.366 ( -0.155 0.000 0.000) 0.155 7.643 ( -0.078 0.000 0.000) 0.078 7.649 ( -0.391 0.000 0.000) 0.391 8.054 ( 0.895 0.000 0.000) 0.895 8.094 ( -1.062 0.000 0.000) 1.062 8.266 ( 2.657 0.000 0.000) 2.657 8.296 ( 1.399 0.000 0.000) 1.399 8.665 ( 4.177 0.000 0.000) 4.177 8.753 ( 0.924 0.000 0.000) 0.924 9.470 ( 1.547 0.000 0.000) 1.547 9.634 ( -5.582 0.000 0.000) 5.582 9.836 ( 6.525 0.000 0.000) 6.525 10.116 ( -1.322 0.000 0.000) 1.322 10.184 ( -4.261 0.000 0.000) 4.261 10.359 ( -18.663 0.000 0.000) 18.663 10.992 ( 9.464 0.000 0.000) 9.464 11.259 ( -4.383 0.000 0.000) 4.383 ======================= Grid point 4 (5/50) ======================= q-point: (-0.50 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -10.167 0.000 0.000) 10.167 1.191 ( 10.167 0.000 0.000) 10.167 1.210 ( -3.190 0.000 0.000) 3.190 1.210 ( 3.190 0.000 0.000) 3.190 1.348 ( -1.427 0.000 0.000) 1.427 1.348 ( 1.427 0.000 0.000) 1.427 1.566 ( -4.559 0.000 0.000) 4.559 1.566 ( 4.559 0.000 0.000) 4.559 1.826 ( -4.342 0.000 0.000) 4.342 1.826 ( 4.342 0.000 0.000) 4.342 1.871 ( -2.458 0.000 0.000) 2.458 1.871 ( 2.458 0.000 0.000) 2.458 2.336 ( -0.551 0.000 0.000) 0.551 2.336 ( 0.551 0.000 0.000) 0.551 2.529 ( -8.092 0.000 0.000) 8.092 2.529 ( 8.092 0.000 0.000) 8.092 2.687 ( -0.196 0.000 0.000) 0.196 2.687 ( 0.196 0.000 0.000) 0.196 2.694 ( -2.951 0.000 0.000) 2.951 2.694 ( 2.951 0.000 0.000) 2.951 3.084 ( -2.208 0.000 0.000) 2.208 3.084 ( 2.208 0.000 0.000) 2.208 3.175 ( -10.413 0.000 0.000) 10.413 3.175 ( 10.413 0.000 0.000) 10.413 3.261 ( -2.011 0.000 0.000) 2.011 3.261 ( 2.011 0.000 0.000) 2.011 3.304 ( -9.612 0.000 0.000) 9.612 3.304 ( 9.612 0.000 0.000) 9.612 3.452 ( -4.923 0.000 0.000) 4.923 3.452 ( 4.923 0.000 0.000) 4.923 3.808 ( -1.189 0.000 0.000) 1.189 3.808 ( 1.189 0.000 0.000) 1.189 3.841 ( -0.756 0.000 0.000) 0.756 3.841 ( 0.756 0.000 0.000) 0.756 4.290 ( -3.289 0.000 0.000) 3.289 4.290 ( 3.289 0.000 0.000) 3.289 4.446 ( -1.184 0.000 0.000) 1.184 4.446 ( 1.184 0.000 0.000) 1.184 4.578 ( -1.911 0.000 0.000) 1.911 4.578 ( 1.911 0.000 0.000) 1.911 5.008 ( -0.434 0.000 0.000) 0.434 5.008 ( 0.434 0.000 0.000) 0.434 5.162 ( -0.141 0.000 0.000) 0.141 5.162 ( 0.141 0.000 0.000) 0.141 5.551 ( -0.437 0.000 0.000) 0.437 5.551 ( 0.437 0.000 0.000) 0.437 5.675 ( -1.186 0.000 0.000) 1.186 5.675 ( 1.186 0.000 0.000) 1.186 5.821 ( -0.841 0.000 0.000) 0.841 5.821 ( 0.841 0.000 0.000) 0.841 5.904 ( -0.062 0.000 0.000) 0.062 5.904 ( 0.062 0.000 0.000) 0.062 6.122 ( -0.312 0.000 0.000) 0.312 6.122 ( 0.312 0.000 0.000) 0.312 6.361 ( -0.319 0.000 0.000) 0.319 6.361 ( 0.319 0.000 0.000) 0.319 7.644 ( -0.164 0.000 0.000) 0.164 7.644 ( 0.164 0.000 0.000) 0.164 8.073 ( -1.015 0.000 0.000) 1.015 8.073 ( 1.015 0.000 0.000) 1.015 8.302 ( -0.793 0.000 0.000) 0.793 8.302 ( 0.793 0.000 0.000) 0.793 8.735 ( -2.527 0.000 0.000) 2.527 8.735 ( 2.527 0.000 0.000) 2.527 9.532 ( -4.362 0.000 0.000) 4.362 9.532 ( 4.362 0.000 0.000) 4.362 10.033 ( -13.184 0.000 0.000) 13.184 10.033 ( 13.184 0.000 0.000) 13.184 10.121 ( -1.782 0.000 0.000) 1.782 10.121 ( 1.782 0.000 0.000) 1.782 11.152 ( -6.461 0.000 0.000) 6.461 11.152 ( 6.461 0.000 0.000) 6.461 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 0.000 16.276 0.000) 16.276 0.432 ( 0.000 18.925 0.000) 18.925 0.677 ( 0.000 -11.877 0.000) 11.877 0.794 ( 0.000 -13.450 0.000) 13.450 0.803 ( 0.000 35.352 0.000) 35.352 1.193 ( 0.000 3.135 0.000) 3.135 1.236 ( 0.000 -1.925 0.000) 1.925 1.470 ( 0.000 -24.599 0.000) 24.599 1.588 ( 0.000 5.505 0.000) 5.505 1.832 ( 0.000 -14.056 0.000) 14.056 2.018 ( 0.000 10.875 0.000) 10.875 2.084 ( 0.000 3.084 0.000) 3.084 2.156 ( 0.000 1.345 0.000) 1.345 2.161 ( 0.000 -3.790 0.000) 3.790 2.353 ( 0.000 4.036 0.000) 4.036 2.415 ( 0.000 3.128 0.000) 3.128 2.480 ( 0.000 -2.441 0.000) 2.441 2.558 ( 0.000 -11.228 0.000) 11.228 2.629 ( 0.000 10.367 0.000) 10.367 2.711 ( 0.000 0.165 0.000) 0.165 2.732 ( 0.000 -2.274 0.000) 2.274 2.920 ( 0.000 -14.652 0.000) 14.652 3.029 ( 0.000 13.666 0.000) 13.666 3.098 ( 0.000 7.407 0.000) 7.407 3.306 ( 0.000 -2.268 0.000) 2.268 3.377 ( 0.000 4.022 0.000) 4.022 3.430 ( 0.000 -0.946 0.000) 0.946 3.462 ( 0.000 -14.875 0.000) 14.875 3.799 ( 0.000 6.284 0.000) 6.284 3.875 ( 0.000 -1.563 0.000) 1.563 3.878 ( 0.000 4.996 0.000) 4.996 3.993 ( 0.000 -4.706 0.000) 4.706 4.081 ( 0.000 8.321 0.000) 8.321 4.336 ( 0.000 -12.607 0.000) 12.607 4.377 ( 0.000 8.770 0.000) 8.770 4.530 ( 0.000 -4.200 0.000) 4.200 4.636 ( 0.000 1.226 0.000) 1.226 4.701 ( 0.000 -3.927 0.000) 3.927 4.702 ( 0.000 9.510 0.000) 9.510 4.844 ( 0.000 1.743 0.000) 1.743 4.867 ( 0.000 -0.420 0.000) 0.420 4.908 ( 0.000 -7.096 0.000) 7.096 5.096 ( 0.000 3.679 0.000) 3.679 5.184 ( 0.000 -3.265 0.000) 3.265 5.264 ( 0.000 0.551 0.000) 0.551 5.272 ( 0.000 -0.169 0.000) 0.169 5.768 ( 0.000 0.756 0.000) 0.756 5.795 ( 0.000 -1.976 0.000) 1.976 5.877 ( 0.000 0.872 0.000) 0.872 5.898 ( 0.000 -0.948 0.000) 0.948 5.983 ( 0.000 5.736 0.000) 5.736 6.061 ( 0.000 0.576 0.000) 0.576 6.076 ( 0.000 -0.672 0.000) 0.672 6.093 ( 0.000 -4.031 0.000) 4.031 6.369 ( 0.000 1.211 0.000) 1.211 6.394 ( 0.000 -0.953 0.000) 0.953 7.665 ( 0.000 0.706 0.000) 0.706 7.682 ( 0.000 -0.686 0.000) 0.686 8.123 ( 0.000 1.677 0.000) 1.677 8.157 ( 0.000 0.012 0.000) 0.012 8.158 ( 0.000 -0.028 0.000) 0.028 8.166 ( 0.000 -1.933 0.000) 1.933 8.493 ( 0.000 2.682 0.000) 2.682 8.565 ( 0.000 -3.435 0.000) 3.435 9.753 ( 0.000 3.206 0.000) 3.206 9.837 ( 0.000 -3.668 0.000) 3.668 10.000 ( 0.000 8.372 0.000) 8.372 10.179 ( 0.000 -6.822 0.000) 6.822 10.421 ( 0.000 1.828 0.000) 1.828 10.466 ( 0.000 -1.892 0.000) 1.892 11.278 ( 0.000 0.850 0.000) 0.850 11.297 ( 0.000 -0.771 0.000) 0.771 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 10.033 12.069 0.000) 15.695 0.590 ( 12.419 11.516 0.000) 16.937 0.773 ( 8.679 -10.060 0.000) 13.287 0.864 ( 7.100 -5.539 0.000) 9.005 0.927 ( 11.030 20.429 0.000) 23.216 1.251 ( 4.709 2.548 0.000) 5.354 1.259 ( 2.046 -1.066 0.000) 2.307 1.465 ( 0.576 -20.833 0.000) 20.841 1.750 ( 12.008 0.664 0.000) 12.026 1.928 ( 7.958 -10.811 0.000) 13.424 2.023 ( -2.232 2.549 0.000) 3.389 2.044 ( -1.609 8.347 0.000) 8.500 2.074 ( -4.061 -1.921 0.000) 4.492 2.224 ( -1.547 -6.417 0.000) 6.601 2.299 ( 0.848 8.281 0.000) 8.324 2.467 ( 2.711 5.546 0.000) 6.173 2.484 ( 1.029 -5.171 0.000) 5.273 2.609 ( 3.219 -7.112 0.000) 7.806 2.632 ( 0.554 9.639 0.000) 9.655 2.704 ( -0.641 0.260 0.000) 0.691 2.734 ( 0.552 -3.041 0.000) 3.091 2.918 ( -0.125 -11.871 0.000) 11.872 3.049 ( 1.766 9.947 0.000) 10.102 3.112 ( 1.246 7.080 0.000) 7.189 3.325 ( 1.312 -2.229 0.000) 2.587 3.365 ( -0.760 2.428 0.000) 2.544 3.394 ( -2.640 -1.811 0.000) 3.202 3.472 ( -0.684 -13.516 0.000) 13.533 3.803 ( -0.374 8.142 0.000) 8.151 3.857 ( -1.984 2.433 0.000) 3.139 3.868 ( -0.342 0.480 0.000) 0.589 3.949 ( -4.853 -4.095 0.000) 6.350 4.081 ( -0.971 4.787 0.000) 4.885 4.201 ( -10.256 -1.591 0.000) 10.379 4.386 ( 0.296 4.290 0.000) 4.300 4.388 ( -8.303 6.621 0.000) 10.620 4.555 ( -1.960 -4.692 0.000) 5.085 4.615 ( -3.401 -10.050 0.000) 10.610 4.762 ( -5.558 0.891 0.000) 5.629 4.778 ( -1.719 -0.618 0.000) 1.826 4.935 ( 8.535 6.333 0.000) 10.628 5.038 ( -0.343 -0.521 0.000) 0.624 5.201 ( 0.901 -0.648 0.000) 1.110 5.223 ( 9.698 -3.944 0.000) 10.470 5.277 ( 3.126 2.153 0.000) 3.796 5.333 ( 5.474 -2.399 0.000) 5.977 5.633 ( -11.809 9.466 0.000) 15.134 5.725 ( -4.554 -1.004 0.000) 4.663 5.864 ( -1.012 0.594 0.000) 1.173 5.868 ( -1.412 0.437 0.000) 1.478 5.916 ( -0.560 0.979 0.000) 1.128 5.991 ( -4.661 -4.834 0.000) 6.715 6.112 ( 1.416 1.744 0.000) 2.246 6.123 ( 0.989 0.578 0.000) 1.145 6.367 ( -0.210 0.902 0.000) 0.926 6.378 ( -0.774 0.164 0.000) 0.792 7.657 ( -0.568 0.513 0.000) 0.765 7.671 ( -0.864 -0.621 0.000) 1.064 8.107 ( -2.710 2.806 0.000) 3.901 8.138 ( -1.580 -0.583 0.000) 1.684 8.152 ( 2.576 1.343 0.000) 2.905 8.187 ( 2.009 -1.668 0.000) 2.611 8.533 ( 3.606 3.146 0.000) 4.785 8.611 ( 3.618 -3.148 0.000) 4.796 9.711 ( -4.450 5.430 0.000) 7.020 9.802 ( -3.286 -3.473 0.000) 4.782 9.872 ( -5.559 15.465 0.000) 16.434 10.149 ( -2.800 -8.474 0.000) 8.925 10.409 ( -2.934 3.541 0.000) 4.599 10.504 ( 2.183 -4.799 0.000) 5.272 11.160 ( -9.139 3.644 0.000) 9.839 11.266 ( -1.497 -6.358 0.000) 6.532 ======================= Grid point 11 (8/50) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 10.758 7.355 0.000) 13.032 0.831 ( 10.382 0.250 0.000) 10.385 0.985 ( 11.290 -5.125 0.000) 12.399 1.031 ( 8.505 -5.044 0.000) 9.888 1.190 ( 13.024 10.220 0.000) 16.555 1.317 ( 3.857 -0.168 0.000) 3.861 1.360 ( 5.906 1.783 0.000) 6.170 1.508 ( 3.243 -12.174 0.000) 12.598 1.912 ( -6.445 2.856 0.000) 7.049 1.954 ( -5.281 -1.164 0.000) 5.408 1.970 ( 4.624 5.779 0.000) 7.401 2.084 ( 8.501 -0.238 0.000) 8.504 2.108 ( -6.637 -1.861 0.000) 6.893 2.146 ( 10.058 -5.612 0.000) 11.518 2.386 ( 4.792 5.303 0.000) 7.147 2.511 ( 2.154 6.909 0.000) 7.237 2.515 ( 1.770 -4.164 0.000) 4.524 2.644 ( 0.845 2.555 0.000) 2.691 2.671 ( 2.964 1.801 0.000) 3.469 2.693 ( -0.314 0.346 0.000) 0.467 2.768 ( 2.640 -4.909 0.000) 5.573 2.922 ( 0.765 -9.321 0.000) 9.352 3.094 ( 2.667 3.864 0.000) 4.695 3.136 ( 0.799 4.923 0.000) 4.988 3.312 ( -1.871 1.481 0.000) 2.386 3.340 ( -2.303 0.886 0.000) 2.467 3.388 ( 2.240 -3.605 0.000) 4.244 3.418 ( -4.042 -9.559 0.000) 10.379 3.711 ( -7.896 4.086 0.000) 8.890 3.786 ( -9.582 -4.911 0.000) 10.767 3.855 ( 1.034 2.819 0.000) 3.003 3.888 ( 0.449 1.892 0.000) 1.945 3.982 ( -10.362 1.320 0.000) 10.446 3.989 ( -8.040 -1.119 0.000) 8.118 4.319 ( 0.568 10.603 0.000) 10.618 4.391 ( 0.138 3.681 0.000) 3.684 4.516 ( -1.479 -2.708 0.000) 3.086 4.580 ( -0.966 -8.325 0.000) 8.381 4.660 ( -4.102 5.221 0.000) 6.640 4.744 ( -2.603 0.959 0.000) 2.774 4.921 ( -8.192 -2.846 0.000) 8.673 4.983 ( -3.625 -4.410 0.000) 5.709 5.236 ( 2.090 4.144 0.000) 4.641 5.282 ( 1.145 3.764 0.000) 3.934 5.433 ( 4.731 -3.378 0.000) 5.813 5.448 ( 5.070 -2.327 0.000) 5.579 5.532 ( 2.581 5.097 0.000) 5.713 5.631 ( -2.486 -2.974 0.000) 3.877 5.847 ( -0.730 0.455 0.000) 0.860 5.852 ( -0.560 -0.003 0.000) 0.560 5.909 ( -0.346 -0.396 0.000) 0.526 5.926 ( -1.989 -2.127 0.000) 2.912 6.129 ( 0.501 1.860 0.000) 1.926 6.136 ( 0.418 0.988 0.000) 1.073 6.362 ( -0.209 0.538 0.000) 0.577 6.369 ( -0.255 -0.017 0.000) 0.256 7.648 ( -0.303 0.208 0.000) 0.368 7.655 ( -0.582 -0.389 0.000) 0.700 8.073 ( -0.903 2.117 0.000) 2.301 8.107 ( -1.397 -0.995 0.000) 1.715 8.214 ( 3.336 0.966 0.000) 3.473 8.239 ( 2.843 -1.152 0.000) 3.067 8.620 ( 4.664 3.575 0.000) 5.876 8.693 ( 4.184 -2.094 0.000) 4.679 9.613 ( -4.187 8.584 0.000) 9.551 9.718 ( -4.591 -2.682 0.000) 5.317 9.817 ( -1.042 8.571 0.000) 8.634 10.079 ( -3.781 -9.615 0.000) 10.331 10.312 ( -6.009 3.136 0.000) 6.778 10.455 ( -8.200 -11.627 0.000) 14.227 11.048 ( -0.097 11.064 0.000) 11.064 11.247 ( -0.703 -7.213 0.000) 7.247 ======================= Grid point 12 (9/50) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 8.592 0.456 0.000) 8.604 0.990 ( 5.082 -5.943 0.000) 7.820 1.182 ( 7.344 -2.224 0.000) 7.673 1.184 ( 6.182 -1.507 0.000) 6.363 1.389 ( 6.246 3.926 0.000) 7.378 1.402 ( 3.906 2.402 0.000) 4.585 1.486 ( 6.070 2.611 0.000) 6.607 1.569 ( 2.029 -4.514 0.000) 4.949 1.796 ( -4.191 1.116 0.000) 4.337 1.841 ( -5.166 -2.373 0.000) 5.685 1.951 ( -3.064 1.956 0.000) 3.635 1.976 ( -5.725 0.509 0.000) 5.748 2.321 ( 10.116 3.179 0.000) 10.604 2.355 ( 9.156 1.925 0.000) 9.356 2.456 ( 2.585 6.088 0.000) 6.614 2.554 ( 1.922 -3.148 0.000) 3.688 2.581 ( 4.755 2.915 0.000) 5.578 2.661 ( 0.931 -1.397 0.000) 1.679 2.690 ( 0.015 0.719 0.000) 0.719 2.738 ( 2.411 5.281 0.000) 5.805 2.820 ( 2.469 -8.991 0.000) 9.324 2.945 ( 0.863 -10.319 0.000) 10.355 3.156 ( 2.619 3.486 0.000) 4.360 3.164 ( 4.505 1.485 0.000) 4.743 3.282 ( -0.655 -0.268 0.000) 0.708 3.305 ( -1.785 0.818 0.000) 1.964 3.355 ( -0.880 -0.031 0.000) 0.880 3.395 ( -3.595 0.531 0.000) 3.634 3.559 ( -4.934 -1.968 0.000) 5.312 3.559 ( -11.477 -2.444 0.000) 11.734 3.761 ( -10.419 -2.674 0.000) 10.757 3.786 ( -8.215 -3.816 0.000) 9.058 3.905 ( 0.849 2.987 0.000) 3.105 3.913 ( 0.728 2.623 0.000) 2.722 4.351 ( 1.905 8.592 0.000) 8.800 4.394 ( 0.079 4.295 0.000) 4.295 4.507 ( 0.445 0.029 0.000) 0.446 4.557 ( -1.418 -4.878 0.000) 5.080 4.588 ( -3.095 6.739 0.000) 7.416 4.639 ( -6.502 8.695 0.000) 10.857 4.824 ( -1.539 -12.213 0.000) 12.310 4.879 ( -4.749 -11.105 0.000) 12.078 5.262 ( 0.754 5.424 0.000) 5.476 5.292 ( -0.234 5.114 0.000) 5.119 5.473 ( 1.231 -2.708 0.000) 2.974 5.503 ( 0.542 -3.230 0.000) 3.276 5.632 ( 4.568 0.947 0.000) 4.665 5.652 ( 3.012 -0.794 0.000) 3.115 5.830 ( -0.836 0.618 0.000) 1.040 5.839 ( -0.788 -0.124 0.000) 0.798 5.902 ( -0.285 -0.487 0.000) 0.564 5.902 ( -0.513 -0.555 0.000) 0.755 6.136 ( 0.203 1.319 0.000) 1.334 6.140 ( 0.002 0.838 0.000) 0.838 6.360 ( 0.005 0.294 0.000) 0.294 6.365 ( -0.159 -0.153 0.000) 0.220 7.644 ( -0.041 0.153 0.000) 0.158 7.648 ( -0.214 -0.118 0.000) 0.244 8.064 ( -0.031 0.820 0.000) 0.820 8.083 ( -0.919 -0.845 0.000) 1.248 8.276 ( 2.505 0.707 0.000) 2.603 8.290 ( 1.902 -0.509 0.000) 1.969 8.710 ( 4.048 3.460 0.000) 5.325 8.762 ( 2.242 -0.478 0.000) 2.293 9.563 ( -0.704 6.953 0.000) 6.989 9.633 ( -3.595 -0.308 0.000) 3.608 9.820 ( 1.673 1.255 0.000) 2.092 10.001 ( -4.221 -11.376 0.000) 12.134 10.196 ( -4.820 1.168 0.000) 4.960 10.247 ( -9.665 -4.617 0.000) 10.711 11.108 ( 4.262 7.355 0.000) 8.501 11.228 ( -1.415 -3.285 0.000) 3.577 ======================= Grid point 13 (10/50) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -2.258 -5.306 0.000) 5.766 1.021 ( 2.258 -5.306 0.000) 5.766 1.256 ( -0.265 -0.873 0.000) 0.912 1.256 ( 0.265 -0.873 0.000) 0.912 1.450 ( -0.173 4.848 0.000) 4.851 1.450 ( 0.173 4.848 0.000) 4.851 1.567 ( -2.095 0.024 0.000) 2.095 1.567 ( 2.095 0.024 0.000) 2.096 1.772 ( -1.514 -2.453 0.000) 2.882 1.772 ( 1.514 -2.453 0.000) 2.882 1.908 ( -0.202 1.817 0.000) 1.828 1.908 ( 0.202 1.817 0.000) 1.828 2.426 ( -1.064 6.683 0.000) 6.767 2.426 ( 1.064 6.683 0.000) 6.767 2.552 ( -3.881 -1.384 0.000) 4.120 2.552 ( 3.881 -1.384 0.000) 4.120 2.659 ( -1.853 -1.172 0.000) 2.192 2.659 ( 1.853 -1.172 0.000) 2.192 2.710 ( -2.823 4.066 0.000) 4.950 2.710 ( 2.823 4.066 0.000) 4.950 2.911 ( -4.857 -11.147 0.000) 12.159 2.911 ( 4.857 -11.147 0.000) 12.159 3.256 ( -2.320 0.390 0.000) 2.353 3.256 ( 2.320 0.390 0.000) 2.353 3.264 ( -5.971 3.272 0.000) 6.809 3.264 ( 5.971 3.272 0.000) 6.809 3.321 ( -5.314 0.851 0.000) 5.382 3.321 ( 5.314 0.851 0.000) 5.382 3.464 ( -5.540 2.645 0.000) 6.139 3.464 ( 5.540 2.645 0.000) 6.139 3.660 ( -2.818 -9.086 0.000) 9.513 3.660 ( 2.818 -9.086 0.000) 9.513 3.919 ( -0.226 3.429 0.000) 3.436 3.919 ( 0.226 3.429 0.000) 3.436 4.385 ( -1.202 5.833 0.000) 5.956 4.385 ( 1.202 5.833 0.000) 5.956 4.527 ( -1.433 -0.634 0.000) 1.567 4.527 ( 1.433 -0.634 0.000) 1.567 4.557 ( -0.860 6.492 0.000) 6.549 4.557 ( 0.860 6.492 0.000) 6.549 4.821 ( -1.141 -12.231 0.000) 12.284 4.821 ( 1.141 -12.231 0.000) 12.284 5.278 ( -0.889 5.786 0.000) 5.854 5.278 ( 0.889 5.786 0.000) 5.854 5.496 ( -0.930 -3.777 0.000) 3.890 5.496 ( 0.930 -3.777 0.000) 3.890 5.686 ( -0.458 0.472 0.000) 0.658 5.686 ( 0.458 0.472 0.000) 0.658 5.824 ( -0.427 0.194 0.000) 0.469 5.824 ( 0.427 0.194 0.000) 0.469 5.899 ( -0.043 -0.268 0.000) 0.272 5.899 ( 0.043 -0.268 0.000) 0.272 6.139 ( -0.116 0.926 0.000) 0.933 6.139 ( 0.116 0.926 0.000) 0.933 6.362 ( -0.156 0.016 0.000) 0.157 6.362 ( 0.156 0.016 0.000) 0.157 7.645 ( -0.077 0.086 0.000) 0.115 7.645 ( 0.077 0.086 0.000) 0.115 8.069 ( -0.492 -0.230 0.000) 0.543 8.069 ( 0.492 -0.230 0.000) 0.543 8.306 ( -0.376 0.204 0.000) 0.427 8.306 ( 0.376 0.204 0.000) 0.427 8.770 ( -1.516 2.001 0.000) 2.511 8.770 ( 1.516 2.001 0.000) 2.511 9.578 ( -1.912 3.595 0.000) 4.072 9.578 ( 1.912 3.595 0.000) 4.072 9.896 ( -5.555 -8.045 0.000) 9.777 9.896 ( 5.555 -8.045 0.000) 9.777 10.144 ( -0.430 0.633 0.000) 0.766 10.144 ( 0.430 0.633 0.000) 0.766 11.184 ( -2.989 1.727 0.000) 3.452 11.184 ( 2.989 1.727 0.000) 3.452 ======================= Grid point 27 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 0.000 0.000 21.158) 21.158 0.444 ( 0.000 0.000 20.096) 20.096 0.765 ( 0.000 0.000 16.971) 16.971 0.909 ( 0.000 0.000 25.542) 25.542 1.143 ( 0.000 0.000 3.559) 3.559 1.205 ( 0.000 0.000 19.897) 19.897 1.333 ( 0.000 0.000 6.110) 6.110 1.489 ( 0.000 0.000 -14.828) 14.828 1.610 ( 0.000 0.000 2.059) 2.059 1.953 ( 0.000 0.000 1.062) 1.062 2.003 ( 0.000 0.000 -3.033) 3.033 2.171 ( 0.000 0.000 3.919) 3.919 2.179 ( 0.000 0.000 1.983) 1.983 2.282 ( 0.000 0.000 -1.279) 1.279 2.355 ( 0.000 0.000 12.316) 12.316 2.376 ( 0.000 0.000 0.551) 0.551 2.442 ( 0.000 0.000 -6.457) 6.457 2.582 ( 0.000 0.000 7.833) 7.833 2.683 ( 0.000 0.000 0.463) 0.463 2.703 ( 0.000 0.000 -2.321) 2.321 2.868 ( 0.000 0.000 -1.369) 1.369 2.870 ( 0.000 0.000 2.477) 2.477 2.940 ( 0.000 0.000 4.377) 4.377 3.122 ( 0.000 0.000 0.390) 0.390 3.211 ( 0.000 0.000 -12.813) 12.813 3.300 ( 0.000 0.000 -0.923) 0.923 3.568 ( 0.000 0.000 5.252) 5.252 3.645 ( 0.000 0.000 -3.417) 3.417 3.672 ( 0.000 0.000 -6.716) 6.716 3.739 ( 0.000 0.000 3.609) 3.609 3.913 ( 0.000 0.000 3.172) 3.172 3.943 ( 0.000 0.000 -8.496) 8.496 3.982 ( 0.000 0.000 -2.411) 2.411 4.248 ( 0.000 0.000 0.172) 0.172 4.372 ( 0.000 0.000 -8.500) 8.500 4.372 ( 0.000 0.000 0.588) 0.588 4.467 ( 0.000 0.000 -15.221) 15.221 4.662 ( 0.000 0.000 -9.392) 9.392 4.784 ( 0.000 0.000 -7.062) 7.062 4.890 ( 0.000 0.000 -5.541) 5.541 4.963 ( 0.000 0.000 0.675) 0.675 5.031 ( 0.000 0.000 9.219) 9.219 5.139 ( 0.000 0.000 -6.350) 6.350 5.187 ( 0.000 0.000 -6.320) 6.320 5.246 ( 0.000 0.000 3.252) 3.252 5.316 ( 0.000 0.000 3.604) 3.604 5.361 ( 0.000 0.000 13.225) 13.225 5.773 ( 0.000 0.000 1.079) 1.079 5.840 ( 0.000 0.000 -2.967) 2.967 5.888 ( 0.000 0.000 1.369) 1.369 6.040 ( 0.000 0.000 3.510) 3.510 6.049 ( 0.000 0.000 -0.287) 0.287 6.056 ( 0.000 0.000 -1.917) 1.917 6.199 ( 0.000 0.000 3.973) 3.973 6.420 ( 0.000 0.000 5.816) 5.816 6.433 ( 0.000 0.000 5.431) 5.431 7.680 ( 0.000 0.000 2.277) 2.277 7.692 ( 0.000 0.000 1.254) 1.254 8.012 ( 0.000 0.000 -1.780) 1.780 8.161 ( 0.000 0.000 0.133) 0.133 8.310 ( 0.000 0.000 10.000) 10.000 8.442 ( 0.000 0.000 -1.512) 1.512 8.616 ( 0.000 0.000 0.866) 0.866 9.569 ( 0.000 0.000 2.893) 2.893 9.662 ( 0.000 0.000 -5.507) 5.507 9.829 ( 0.000 0.000 -5.768) 5.768 9.891 ( 0.000 0.000 -15.947) 15.947 9.971 ( 0.000 0.000 8.335) 8.335 10.427 ( 0.000 0.000 -0.265) 0.265 10.534 ( 0.000 0.000 4.046) 4.046 10.728 ( 0.000 0.000 0.531) 0.531 11.195 ( 0.000 0.000 -6.710) 6.710 ======================= Grid point 28 (12/50) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 7.451 0.000 14.907) 16.665 0.511 ( 8.021 0.000 16.943) 18.746 0.881 ( 9.300 0.000 6.456) 11.322 1.000 ( 7.958 0.000 19.188) 20.773 1.202 ( 4.760 0.000 1.567) 5.011 1.275 ( 6.255 0.000 21.758) 22.639 1.348 ( 1.871 0.000 6.649) 6.907 1.515 ( 2.406 0.000 -13.527) 13.739 1.721 ( 7.366 0.000 -4.073) 8.417 1.942 ( -0.838 0.000 0.679) 1.079 2.004 ( -0.540 0.000 0.185) 0.571 2.127 ( -4.536 0.000 5.685) 7.273 2.172 ( 1.748 0.000 3.786) 4.170 2.275 ( -1.576 0.000 1.197) 1.979 2.323 ( -1.376 0.000 -1.214) 1.835 2.334 ( -2.796 0.000 -1.228) 3.053 2.521 ( 5.419 0.000 1.243) 5.560 2.573 ( -0.454 0.000 6.767) 6.782 2.662 ( -1.485 0.000 -2.253) 2.698 2.712 ( 0.454 0.000 0.623) 0.771 2.898 ( 2.171 0.000 2.703) 3.467 2.915 ( 3.698 0.000 -1.490) 3.987 2.956 ( 1.994 0.000 4.221) 4.668 3.118 ( -0.372 0.000 -1.115) 1.176 3.201 ( -0.991 0.000 -11.623) 11.665 3.293 ( -0.677 0.000 -0.817) 1.061 3.564 ( 0.395 0.000 6.697) 6.709 3.589 ( -4.661 0.000 -6.184) 7.744 3.688 ( -5.513 0.000 -1.544) 5.725 3.710 ( 2.522 0.000 -5.271) 5.843 3.886 ( -1.883 0.000 -0.357) 1.916 3.911 ( -2.406 0.000 -2.919) 3.783 4.035 ( 4.231 0.000 -0.180) 4.235 4.130 ( -9.338 0.000 0.877) 9.379 4.372 ( -0.184 0.000 0.817) 0.837 4.395 ( -1.609 0.000 -4.408) 4.692 4.550 ( 7.451 0.000 -15.590) 17.279 4.589 ( -4.703 0.000 -6.805) 8.272 4.694 ( -7.701 0.000 7.681) 10.876 4.830 ( -0.343 0.000 -0.444) 0.561 4.952 ( -2.660 0.000 3.942) 4.755 4.999 ( -2.171 0.000 -0.158) 2.176 5.130 ( -2.171 0.000 -5.245) 5.677 5.157 ( -1.970 0.000 -3.591) 4.096 5.232 ( 4.167 0.000 -4.675) 6.263 5.412 ( 5.232 0.000 1.698) 5.501 5.420 ( 1.560 0.000 1.157) 1.942 5.778 ( -0.499 0.000 -0.095) 0.508 5.845 ( 0.609 0.000 -1.607) 1.718 5.894 ( 0.308 0.000 3.481) 3.494 6.007 ( -1.909 0.000 7.143) 7.393 6.055 ( 0.608 0.000 -1.084) 1.243 6.069 ( 1.006 0.000 -1.487) 1.795 6.183 ( -2.037 0.000 7.397) 7.672 6.372 ( -1.783 0.000 4.336) 4.689 6.491 ( 2.644 0.000 7.538) 7.988 7.662 ( -1.175 0.000 1.246) 1.713 7.699 ( 0.167 0.000 2.250) 2.256 8.001 ( -0.771 0.000 -2.463) 2.581 8.156 ( -0.553 0.000 0.550) 0.780 8.308 ( -0.066 0.000 8.433) 8.433 8.460 ( 1.759 0.000 -2.838) 3.339 8.646 ( 2.545 0.000 0.666) 2.631 8.816 ( -35.331 0.000 34.029) 49.054 9.528 ( -3.054 0.000 0.212) 3.061 9.672 ( 0.241 0.000 -2.868) 2.878 9.952 ( -1.733 0.000 8.851) 9.019 10.150 ( 3.621 0.000 -9.171) 9.860 10.389 ( -3.930 0.000 2.130) 4.470 10.569 ( 3.909 0.000 0.095) 3.910 11.055 ( 10.560 0.000 -21.424) 23.885 11.061 ( -12.551 0.000 -5.148) 13.565 ======================= Grid point 29 (13/50) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 12.549 0.000 9.953) 16.016 0.732 ( 14.285 0.000 2.321) 14.472 1.084 ( 9.828 0.000 1.225) 9.904 1.182 ( 9.654 0.000 8.910) 13.137 1.288 ( 3.188 0.000 -0.432) 3.217 1.410 ( 5.905 0.000 20.725) 21.549 1.414 ( 4.134 0.000 5.843) 7.158 1.579 ( 3.564 0.000 -8.962) 9.644 1.809 ( 0.467 0.000 -5.830) 5.849 1.926 ( -0.827 0.000 0.135) 0.838 1.999 ( 1.763 0.000 1.311) 2.197 2.029 ( -4.629 0.000 6.194) 7.733 2.176 ( -6.721 0.000 3.252) 7.467 2.263 ( 5.526 0.000 2.185) 5.942 2.314 ( 0.914 0.000 -7.696) 7.751 2.330 ( 1.544 0.000 -0.138) 1.550 2.579 ( 1.292 0.000 4.475) 4.658 2.621 ( 3.606 0.000 -0.453) 3.635 2.639 ( -0.204 0.000 -3.290) 3.296 2.721 ( 0.551 0.000 2.775) 2.829 2.934 ( 1.473 0.000 2.049) 2.523 2.989 ( 3.304 0.000 -1.072) 3.474 3.039 ( 6.206 0.000 4.841) 7.871 3.102 ( -1.736 0.000 -3.219) 3.657 3.157 ( -3.015 0.000 -12.545) 12.903 3.272 ( -1.575 0.000 -1.199) 1.979 3.445 ( -9.645 0.000 -10.975) 14.610 3.546 ( -4.962 0.000 -1.585) 5.209 3.615 ( 2.863 0.000 8.004) 8.501 3.761 ( 2.184 0.000 -3.452) 4.085 3.852 ( -1.216 0.000 -1.959) 2.306 3.867 ( -2.146 0.000 2.060) 2.974 3.939 ( -9.188 0.000 4.370) 10.174 4.130 ( 4.761 0.000 0.773) 4.823 4.288 ( -7.747 0.000 10.743) 13.245 4.370 ( -0.222 0.000 2.454) 2.464 4.493 ( -4.336 0.000 -3.923) 5.847 4.555 ( -1.404 0.000 -1.512) 2.063 4.731 ( -7.697 0.000 5.695) 9.575 4.786 ( 3.690 0.000 -7.783) 8.613 4.849 ( -1.992 0.000 -1.375) 2.420 4.988 ( -0.205 0.000 -2.773) 2.780 5.089 ( -1.216 0.000 -6.576) 6.688 5.144 ( -0.587 0.000 -4.799) 4.834 5.348 ( 6.139 0.000 -6.474) 8.922 5.408 ( -1.286 0.000 -5.839) 5.979 5.495 ( 2.811 0.000 -0.381) 2.836 5.740 ( -3.241 0.000 -1.808) 3.711 5.864 ( 1.181 0.000 0.915) 1.494 5.893 ( -0.270 0.000 4.053) 4.062 5.992 ( 0.308 0.000 8.525) 8.531 6.071 ( 0.841 0.000 -1.697) 1.894 6.087 ( 0.662 0.000 -1.576) 1.709 6.126 ( -3.149 0.000 12.799) 13.181 6.362 ( 0.875 0.000 4.460) 4.545 6.524 ( 0.486 0.000 8.976) 8.989 7.642 ( -0.703 0.000 0.581) 0.912 7.695 ( -0.565 0.000 2.561) 2.622 7.993 ( 0.156 0.000 -3.326) 3.330 8.137 ( -1.305 0.000 0.655) 1.460 8.314 ( 0.762 0.000 5.659) 5.710 8.444 ( -7.504 0.000 18.968) 20.398 8.511 ( 3.155 0.000 -5.107) 6.003 8.696 ( 1.872 0.000 -1.345) 2.305 9.481 ( -1.007 0.000 -0.190) 1.025 9.660 ( -1.430 0.000 -1.320) 1.946 9.917 ( -1.151 0.000 9.533) 9.603 10.169 ( -1.098 0.000 -1.046) 1.516 10.296 ( -4.873 0.000 2.265) 5.374 10.701 ( 8.593 0.000 -7.223) 11.226 10.738 ( -18.136 0.000 -1.802) 18.225 11.137 ( 0.071 0.000 -17.453) 17.453 ======================= Grid point 30 (14/50) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 12.429 0.000 4.651) 13.270 1.009 ( 12.616 0.000 -0.504) 12.626 1.237 ( 4.516 0.000 -1.451) 4.744 1.310 ( -1.793 0.000 -0.894) 2.003 1.359 ( 6.496 0.000 6.221) 8.995 1.469 ( -0.521 0.000 16.359) 16.368 1.501 ( 4.598 0.000 3.387) 5.710 1.630 ( 0.794 0.000 -0.803) 1.129 1.809 ( 1.965 0.000 0.930) 2.174 1.892 ( -2.044 0.000 1.972) 2.840 1.956 ( -2.990 0.000 3.206) 4.384 2.014 ( -5.113 0.000 4.670) 6.925 2.121 ( 6.139 0.000 -7.498) 9.690 2.338 ( 2.514 0.000 -1.509) 2.933 2.356 ( -0.036 0.000 1.304) 1.304 2.392 ( 7.186 0.000 -12.301) 14.246 2.576 ( -4.626 0.000 -4.127) 6.199 2.643 ( 0.915 0.000 -3.895) 4.001 2.655 ( -0.754 0.000 -4.627) 4.688 2.730 ( -0.757 0.000 1.517) 1.695 2.969 ( 2.532 0.000 -0.693) 2.625 3.044 ( 2.380 0.000 -0.033) 2.380 3.064 ( 0.162 0.000 -5.276) 5.278 3.122 ( -0.449 0.000 -7.977) 7.990 3.181 ( 1.632 0.000 -0.180) 1.642 3.229 ( -2.580 0.000 -2.808) 3.813 3.256 ( -1.630 0.000 -3.731) 4.072 3.510 ( 2.190 0.000 6.152) 6.530 3.681 ( 1.528 0.000 11.025) 11.131 3.713 ( -10.727 0.000 8.644) 13.777 3.813 ( 0.682 0.000 -2.395) 2.491 3.831 ( -0.159 0.000 3.555) 3.558 3.848 ( -0.149 0.000 -1.013) 1.024 4.108 ( -9.940 0.000 14.131) 17.277 4.216 ( 3.715 0.000 0.530) 3.753 4.341 ( -2.593 0.000 0.016) 2.593 4.452 ( 0.350 0.000 1.058) 1.115 4.548 ( 0.677 0.000 -0.911) 1.135 4.579 ( -6.546 0.000 4.892) 8.172 4.682 ( -6.072 0.000 3.302) 6.912 4.926 ( 2.331 0.000 -9.496) 9.778 4.977 ( -0.888 0.000 -3.434) 3.547 5.077 ( 0.085 0.000 -6.941) 6.941 5.124 ( -1.416 0.000 -5.105) 5.298 5.431 ( 4.015 0.000 -8.525) 9.423 5.452 ( 4.016 0.000 -5.063) 6.462 5.525 ( 0.305 0.000 -2.041) 2.064 5.654 ( -5.093 0.000 -4.722) 6.945 5.885 ( 0.716 0.000 1.853) 1.987 5.891 ( 0.112 0.000 1.887) 1.891 6.008 ( 1.075 0.000 10.063) 10.120 6.070 ( -2.315 0.000 13.772) 13.965 6.085 ( 0.526 0.000 -1.961) 2.031 6.094 ( 0.067 0.000 -1.697) 1.698 6.401 ( 2.746 0.000 5.899) 6.507 6.510 ( -1.711 0.000 9.054) 9.214 7.638 ( 0.338 0.000 0.436) 0.552 7.678 ( -1.129 0.000 1.979) 2.278 8.012 ( 1.700 0.000 -3.113) 3.547 8.103 ( -2.115 0.000 -0.279) 2.133 8.336 ( 1.221 0.000 4.310) 4.480 8.373 ( -1.241 0.000 8.948) 9.034 8.582 ( 3.779 0.000 -6.725) 7.714 8.704 ( -1.181 0.000 -4.938) 5.077 9.498 ( 2.445 0.000 1.941) 3.122 9.618 ( -2.618 0.000 0.339) 2.639 9.934 ( 3.626 0.000 8.035) 8.815 10.141 ( -0.945 0.000 2.080) 2.284 10.204 ( -3.936 0.000 2.384) 4.602 10.376 ( -16.993 0.000 1.573) 17.066 10.877 ( 8.172 0.000 -11.225) 13.885 11.103 ( -3.104 0.000 -14.818) 15.140 ======================= Grid point 31 (15/50) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -8.578 0.000 0.926) 8.628 1.202 ( 8.578 0.000 0.926) 8.628 1.217 ( -6.925 0.000 -1.284) 7.043 1.217 ( 6.925 0.000 -1.284) 7.043 1.433 ( -2.053 0.000 9.511) 9.730 1.433 ( 2.053 0.000 9.511) 9.730 1.594 ( -4.040 0.000 2.290) 4.644 1.594 ( 4.040 0.000 2.290) 4.644 1.895 ( -2.412 0.000 2.769) 3.672 1.895 ( 2.412 0.000 2.769) 3.672 1.898 ( -5.703 0.000 6.415) 8.583 1.898 ( 5.703 0.000 6.415) 8.583 2.291 ( -7.311 0.000 -7.698) 10.617 2.291 ( 7.311 0.000 -7.698) 10.617 2.417 ( -6.731 0.000 -5.170) 8.487 2.417 ( 6.731 0.000 -5.170) 8.487 2.566 ( -8.046 0.000 -12.076) 14.511 2.566 ( 8.046 0.000 -12.076) 14.511 2.682 ( -2.527 0.000 -1.229) 2.810 2.682 ( 2.527 0.000 -1.229) 2.810 3.052 ( -5.861 0.000 -5.151) 7.803 3.052 ( 5.861 0.000 -5.151) 7.803 3.073 ( -0.725 0.000 -2.835) 2.926 3.073 ( 0.725 0.000 -2.835) 2.926 3.165 ( -3.791 0.000 -4.411) 5.816 3.165 ( 3.791 0.000 -4.411) 5.816 3.461 ( -13.049 0.000 8.998) 15.851 3.461 ( 13.049 0.000 8.998) 15.851 3.615 ( -6.569 0.000 11.486) 13.232 3.615 ( 6.569 0.000 11.486) 13.232 3.837 ( -1.061 0.000 -0.615) 1.226 3.837 ( 1.061 0.000 -0.615) 1.226 3.917 ( -7.919 0.000 9.859) 12.645 3.917 ( 7.919 0.000 9.859) 12.645 4.283 ( -3.070 0.000 -0.680) 3.145 4.283 ( 3.070 0.000 -0.680) 3.145 4.485 ( -2.877 0.000 3.510) 4.538 4.485 ( 2.877 0.000 3.510) 4.538 4.587 ( -3.297 0.000 0.980) 3.440 4.587 ( 3.297 0.000 0.980) 3.440 4.954 ( -1.233 0.000 -4.986) 5.136 4.954 ( 1.233 0.000 -4.986) 5.136 5.093 ( -1.371 0.000 -6.109) 6.261 5.093 ( 1.371 0.000 -6.109) 6.261 5.510 ( -1.814 0.000 -3.481) 3.925 5.510 ( 1.814 0.000 -3.481) 3.925 5.540 ( -6.006 0.000 -7.820) 9.861 5.540 ( 6.006 0.000 -7.820) 9.861 5.892 ( -0.105 0.000 1.508) 1.512 5.892 ( 0.105 0.000 1.508) 1.512 6.033 ( -1.443 0.000 12.114) 12.200 6.033 ( 1.443 0.000 12.114) 12.200 6.092 ( -0.239 0.000 -1.860) 1.875 6.092 ( 0.239 0.000 -1.860) 1.875 6.461 ( -2.944 0.000 7.772) 8.311 6.461 ( 2.944 0.000 7.772) 8.311 7.654 ( -1.129 0.000 1.020) 1.522 7.654 ( 1.129 0.000 1.020) 1.522 8.055 ( -2.435 0.000 -1.828) 3.045 8.055 ( 2.435 0.000 -1.828) 3.045 8.357 ( -0.804 0.000 5.025) 5.089 8.357 ( 0.804 0.000 5.025) 5.089 8.656 ( -3.315 0.000 -6.957) 7.706 8.656 ( 3.315 0.000 -6.957) 7.706 9.559 ( -3.157 0.000 2.381) 3.955 9.559 ( 3.157 0.000 2.381) 3.955 10.084 ( -11.354 0.000 4.733) 12.301 10.084 ( 11.354 0.000 4.733) 12.301 10.147 ( -1.619 0.000 2.573) 3.040 10.147 ( 1.619 0.000 2.573) 3.040 11.016 ( -5.559 0.000 -13.153) 14.280 11.016 ( 5.559 0.000 -13.153) 14.280 ======================= Grid point 36 (16/50) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 7.136 12.502) 14.395 0.596 ( 0.000 8.405 6.411) 10.571 0.796 ( 0.000 -0.427 11.066) 11.074 1.010 ( 0.000 -13.194 15.110) 20.059 1.083 ( 0.000 16.629 26.346) 31.155 1.201 ( 0.000 0.968 1.414) 1.713 1.308 ( 0.000 0.263 7.243) 7.248 1.460 ( 0.000 -1.406 3.221) 3.514 1.656 ( 0.000 -1.120 5.066) 5.188 1.837 ( 0.000 -13.340 -0.203) 13.342 1.987 ( 0.000 5.414 -1.339) 5.577 2.087 ( 0.000 -2.641 0.958) 2.809 2.230 ( 0.000 2.387 4.877) 5.430 2.272 ( 0.000 -3.564 7.974) 8.735 2.311 ( 0.000 3.668 -3.258) 4.906 2.385 ( 0.000 -1.054 -1.064) 1.498 2.516 ( 0.000 2.065 1.538) 2.575 2.610 ( 0.000 -6.936 4.098) 8.056 2.627 ( 0.000 7.607 0.459) 7.621 2.722 ( 0.000 0.881 1.625) 1.849 2.737 ( 0.000 -3.371 0.562) 3.417 2.911 ( 0.000 -14.407 -0.733) 14.425 3.039 ( 0.000 11.539 -0.277) 11.542 3.069 ( 0.000 5.071 -2.593) 5.696 3.199 ( 0.000 1.257 -7.372) 7.479 3.337 ( 0.000 -1.037 -1.546) 1.862 3.506 ( 0.000 -2.645 3.156) 4.118 3.541 ( 0.000 -10.088 3.755) 10.764 3.763 ( 0.000 4.374 -6.533) 7.863 3.780 ( 0.000 4.498 -1.369) 4.702 3.911 ( 0.000 -0.558 0.373) 0.671 3.911 ( 0.000 -1.356 -8.399) 8.508 4.084 ( 0.000 9.596 -1.116) 9.661 4.303 ( 0.000 -4.163 -1.959) 4.601 4.327 ( 0.000 -1.442 -10.215) 10.316 4.351 ( 0.000 -8.365 -13.520) 15.898 4.409 ( 0.000 9.542 0.238) 9.545 4.622 ( 0.000 -9.866 4.410) 10.806 4.729 ( 0.000 4.624 -6.804) 8.226 4.810 ( 0.000 -2.969 -2.954) 4.188 4.991 ( 0.000 1.901 -6.726) 6.989 5.011 ( 0.000 -0.864 -0.298) 0.914 5.198 ( 0.000 4.426 3.713) 5.777 5.216 ( 0.000 2.578 -2.602) 3.663 5.283 ( 0.000 -2.812 2.939) 4.067 5.303 ( 0.000 -4.615 13.270) 14.050 5.584 ( 0.000 13.700 -9.742) 16.811 5.751 ( 0.000 -3.064 -2.585) 4.009 5.830 ( 0.000 -0.182 -1.078) 1.094 5.853 ( 0.000 -2.134 1.453) 2.581 6.050 ( 0.000 0.087 -0.672) 0.678 6.053 ( 0.000 -0.176 -1.517) 1.527 6.073 ( 0.000 3.165 4.237) 5.289 6.155 ( 0.000 -3.622 4.036) 5.423 6.430 ( 0.000 0.686 5.286) 5.330 6.439 ( 0.000 0.051 4.679) 4.679 7.681 ( 0.000 0.172 2.122) 2.129 7.688 ( 0.000 -0.376 1.532) 1.578 8.045 ( 0.000 2.813 -1.458) 3.168 8.116 ( 0.000 -3.329 -0.475) 3.363 8.370 ( 0.000 5.284 11.410) 12.574 8.453 ( 0.000 0.086 -0.317) 0.328 8.589 ( 0.000 -1.291 4.004) 4.207 8.765 ( 0.000 -25.194 28.706) 38.194 9.711 ( 0.000 4.261 -4.043) 5.873 9.815 ( 0.000 -4.405 -2.355) 4.996 9.924 ( 0.000 7.401 -6.861) 10.092 10.074 ( 0.000 -4.677 -8.380) 9.597 10.472 ( 0.000 1.935 3.504) 4.003 10.513 ( 0.000 -1.721 4.059) 4.409 11.074 ( 0.000 11.349 -14.130) 18.123 11.184 ( 0.000 -1.513 -8.267) 8.404 ======================= Grid point 37 (17/50) ======================= q-point: ( 0.12 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 7.647 8.127 11.213) 15.819 0.657 ( 5.716 8.781 7.058) 12.633 0.852 ( 5.892 -6.147 8.370) 11.940 1.012 ( 3.683 0.610 7.732) 8.586 1.198 ( 6.581 -0.158 16.981) 18.213 1.237 ( 4.436 2.947 6.178) 8.157 1.353 ( 3.503 0.758 6.768) 7.658 1.479 ( 1.024 -6.530 3.940) 7.695 1.685 ( 4.834 -0.850 -2.308) 5.424 1.957 ( 7.443 -4.706 2.168) 9.069 1.982 ( -0.343 3.960 -2.029) 4.463 2.071 ( -1.444 -0.098 2.286) 2.706 2.183 ( -1.255 -1.595 7.713) 7.976 2.230 ( -3.509 -4.311 1.278) 5.704 2.348 ( -3.014 1.252 -3.271) 4.621 2.385 ( 4.274 7.069 2.738) 8.703 2.552 ( 3.114 0.431 1.146) 3.346 2.608 ( 0.888 -1.155 -0.846) 1.685 2.669 ( 1.733 0.226 1.544) 2.332 2.702 ( -0.364 1.785 4.604) 4.951 2.754 ( 1.031 -2.809 0.876) 3.118 2.896 ( -1.327 -10.354 -1.947) 10.618 3.057 ( 1.460 5.115 -0.710) 5.366 3.083 ( 1.531 5.349 -1.430) 5.745 3.199 ( -0.164 1.051 -7.832) 7.904 3.323 ( -1.573 -0.955 -1.254) 2.227 3.486 ( -1.591 -3.820 1.477) 4.394 3.549 ( 0.102 -6.926 3.183) 7.623 3.675 ( -7.007 2.005 -9.526) 11.994 3.769 ( -3.179 2.217 -2.902) 4.842 3.867 ( -2.503 0.547 -4.488) 5.168 3.894 ( -0.964 -0.365 -1.190) 1.574 4.082 ( 0.530 3.287 -1.494) 3.649 4.230 ( -4.441 1.980 3.973) 6.279 4.358 ( 2.569 1.551 -1.929) 3.567 4.418 ( 0.886 2.852 -0.923) 3.126 4.510 ( 9.533 -0.550 -17.235) 19.703 4.581 ( -3.983 -6.572 4.341) 8.826 4.722 ( -0.892 2.604 -5.235) 5.915 4.837 ( -9.530 -1.510 10.379) 14.171 4.840 ( 1.016 0.360 -0.732) 1.303 4.916 ( -5.655 -4.414 -6.242) 9.509 5.177 ( -1.321 0.987 -7.545) 7.724 5.232 ( 1.351 4.751 -0.882) 5.017 5.315 ( 2.466 -1.557 -0.367) 2.939 5.389 ( 0.329 -0.805 -1.869) 2.061 5.546 ( -0.338 11.321 -0.143) 11.327 5.736 ( -1.760 -5.039 -1.250) 5.482 5.828 ( 0.143 -0.771 0.341) 0.855 5.859 ( 0.468 -1.571 1.925) 2.529 6.000 ( -2.095 0.356 6.668) 6.999 6.047 ( -0.362 -1.095 -0.129) 1.160 6.084 ( 0.936 0.620 -1.112) 1.580 6.183 ( 0.245 0.048 5.579) 5.585 6.372 ( -1.748 0.000 4.344) 4.682 6.507 ( 2.803 0.828 7.128) 7.704 7.660 ( -1.161 -0.076 1.270) 1.722 7.698 ( 0.214 -0.104 2.393) 2.405 8.026 ( -1.392 1.715 -2.344) 3.220 8.127 ( 0.681 -1.922 -0.314) 2.063 8.341 ( -2.345 3.234 11.102) 11.799 8.456 ( -1.534 -3.633 5.041) 6.400 8.514 ( -3.886 -4.517 4.960) 7.752 8.732 ( -0.267 -2.944 15.319) 15.601 9.603 ( -7.305 2.442 -5.986) 9.755 9.813 ( 0.273 6.761 -2.983) 7.395 9.930 ( -1.019 2.863 4.387) 5.336 10.095 ( 1.084 -6.378 -5.421) 8.440 10.424 ( -4.193 2.431 2.423) 5.418 10.529 ( 0.317 -2.773 1.587) 3.211 11.003 ( -5.891 -0.650 -13.578) 14.815 11.150 ( -2.448 2.520 -8.571) 9.263 ======================= Grid point 38 (18/50) ======================= q-point: ( 0.25 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 9.046 4.529 8.043) 12.924 0.823 ( 10.674 6.881 4.556) 13.492 1.005 ( 7.937 -7.131 5.348) 11.935 1.147 ( 8.306 -2.363 -2.867) 9.099 1.315 ( 6.412 2.493 4.783) 8.379 1.368 ( 6.270 -0.649 14.723) 16.016 1.424 ( 3.492 0.468 4.726) 5.894 1.511 ( 2.536 -6.820 2.657) 7.746 1.827 ( 7.522 2.645 -8.148) 11.401 1.948 ( -3.594 2.000 1.898) 4.530 1.985 ( -1.083 -0.467 2.052) 2.367 2.044 ( -2.177 1.959 1.954) 3.521 2.137 ( -5.422 -4.264 2.358) 7.290 2.282 ( 5.889 -1.756 2.146) 6.509 2.323 ( 4.259 2.579 -0.851) 5.051 2.454 ( 2.259 8.785 0.487) 9.084 2.580 ( 0.164 2.861 -0.864) 2.994 2.638 ( 0.096 0.431 -3.412) 3.440 2.671 ( 0.765 -5.230 2.021) 5.659 2.744 ( 2.403 2.370 4.893) 5.944 2.783 ( 1.994 -1.948 0.302) 2.804 2.864 ( -1.439 -8.381 -4.763) 9.747 3.095 ( 2.480 1.991 -1.519) 3.524 3.134 ( 3.358 1.178 2.568) 4.388 3.187 ( -0.990 0.266 -8.298) 8.361 3.279 ( -2.306 -0.393 -0.768) 2.463 3.442 ( -3.029 -1.000 -2.374) 3.976 3.505 ( -10.057 1.931 -13.340) 16.818 3.544 ( -0.355 -2.226 4.695) 5.208 3.651 ( -4.255 -10.021 0.319) 10.892 3.873 ( 1.859 3.579 -0.629) 4.082 3.895 ( 0.404 1.553 -1.207) 2.008 4.087 ( -1.395 -0.282 4.073) 4.314 4.116 ( -7.407 5.296 8.855) 12.701 4.396 ( -2.333 6.301 5.173) 8.480 4.407 ( 0.803 3.917 1.388) 4.233 4.501 ( -1.330 -3.364 0.216) 3.624 4.594 ( -2.552 7.025 -5.813) 9.469 4.673 ( -5.195 -6.053 6.246) 10.131 4.757 ( 1.615 -2.820 -8.433) 9.038 4.829 ( -3.874 -0.930 -2.591) 4.753 4.846 ( 0.541 -5.703 -3.099) 6.513 5.127 ( -2.381 1.341 -6.591) 7.135 5.245 ( -0.440 5.017 -5.579) 7.516 5.356 ( 0.472 -3.310 -4.134) 5.317 5.380 ( 2.612 1.491 -6.003) 6.715 5.545 ( -0.639 3.729 -1.305) 4.002 5.700 ( -1.958 -3.359 -0.704) 3.951 5.848 ( 1.750 -0.976 3.612) 4.131 5.871 ( 0.702 -0.811 1.337) 1.714 5.988 ( 0.365 0.089 8.120) 8.128 6.042 ( -0.169 -1.460 3.403) 3.707 6.100 ( 0.512 0.589 -1.544) 1.730 6.159 ( -1.984 1.347 6.013) 6.474 6.367 ( 1.064 0.250 5.131) 5.246 6.539 ( 0.278 0.826 9.105) 9.147 7.642 ( -0.600 -0.008 0.639) 0.877 7.694 ( -0.559 -0.088 2.658) 2.717 8.006 ( -0.339 0.792 -3.124) 3.241 8.132 ( -0.368 -0.359 -0.293) 0.592 8.309 ( -0.271 -0.141 7.241) 7.247 8.384 ( -2.632 -2.673 11.374) 11.976 8.534 ( 3.012 1.116 -5.670) 6.517 8.747 ( 0.717 2.024 3.981) 4.523 9.496 ( -2.688 0.500 -5.036) 5.730 9.799 ( -2.227 11.591 -0.482) 11.813 9.897 ( -1.311 -0.404 9.378) 9.477 10.087 ( -1.888 -8.865 0.195) 9.066 10.319 ( -5.816 2.004 1.734) 6.392 10.465 ( -7.769 -8.888 0.442) 11.813 10.922 ( -0.037 5.854 -12.137) 13.476 11.116 ( -1.085 -1.562 -11.382) 11.539 ======================= Grid point 39 (19/50) ======================= q-point: ( 0.38 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 8.255 0.160 6.245) 10.352 1.037 ( 8.987 2.201 3.524) 9.901 1.136 ( 5.139 -6.175 1.988) 8.276 1.286 ( 4.083 -1.495 -5.590) 7.082 1.415 ( 1.977 1.791 10.170) 10.514 1.455 ( 2.339 0.452 5.992) 6.449 1.510 ( 5.345 0.419 2.161) 5.780 1.581 ( 3.668 -3.197 0.818) 4.934 1.857 ( -1.886 2.273 5.372) 6.130 1.897 ( -2.470 0.029 4.896) 5.484 1.965 ( -2.276 2.538 1.061) 3.570 2.008 ( -4.346 -0.621 3.009) 5.323 2.124 ( 9.067 -0.590 -9.794) 13.360 2.360 ( 5.169 -0.672 -8.923) 10.334 2.435 ( 0.995 6.124 0.739) 6.249 2.488 ( 2.418 9.029 -2.399) 9.650 2.565 ( -2.650 -0.104 -4.216) 4.981 2.634 ( -0.532 -0.950 -3.952) 4.099 2.674 ( -0.505 -2.699 0.209) 2.754 2.734 ( -3.566 1.005 -2.639) 4.549 2.823 ( 3.132 -7.795 0.282) 8.405 2.884 ( 2.765 -4.878 -4.532) 7.210 3.122 ( -1.964 0.753 -9.029) 9.271 3.155 ( -2.852 -3.887 -7.357) 8.796 3.181 ( 0.679 2.294 2.184) 3.239 3.277 ( -7.222 2.603 -8.555) 11.494 3.313 ( 7.849 2.924 6.110) 10.368 3.463 ( 3.488 0.731 5.468) 6.527 3.532 ( -1.216 -3.170 7.013) 7.791 3.635 ( 2.634 -9.689 3.856) 10.756 3.870 ( -9.229 1.113 5.355) 10.728 3.884 ( -2.734 1.476 -0.103) 3.109 3.938 ( -1.718 6.211 6.860) 9.412 4.027 ( -4.885 -2.254 11.052) 12.292 4.353 ( -0.371 6.207 1.088) 6.312 4.411 ( -1.050 4.814 0.773) 4.988 4.511 ( 1.341 -1.272 0.564) 1.932 4.534 ( -1.410 6.583 -3.689) 7.677 4.590 ( -3.149 -3.212 3.141) 5.486 4.686 ( -6.921 4.456 2.604) 8.633 4.790 ( 0.263 -10.324 -3.175) 10.804 4.842 ( -1.970 -7.367 -2.329) 7.974 5.129 ( 2.089 2.521 -9.922) 10.448 5.218 ( -1.795 3.715 -7.794) 8.819 5.399 ( 3.416 -0.611 -5.617) 6.602 5.440 ( 2.646 -1.911 -5.122) 6.074 5.534 ( -0.168 0.439 -2.435) 2.480 5.645 ( -3.492 -0.480 -4.945) 6.073 5.881 ( 1.210 -0.218 2.829) 3.085 5.885 ( 0.644 -0.249 0.863) 1.105 6.002 ( 0.953 -0.155 9.887) 9.934 6.037 ( -0.438 -1.136 8.944) 9.027 6.105 ( 0.060 0.548 -1.781) 1.864 6.122 ( -1.390 1.240 1.802) 2.592 6.407 ( 2.777 0.347 6.493) 7.070 6.521 ( -1.928 0.599 9.420) 9.634 7.639 ( 0.372 0.076 0.447) 0.587 7.677 ( -1.051 -0.045 1.992) 2.253 8.018 ( 1.483 0.344 -2.728) 3.124 8.108 ( -1.986 0.293 -0.383) 2.044 8.325 ( 1.302 -0.613 4.146) 4.388 8.357 ( -0.501 -0.846 6.688) 6.760 8.605 ( 3.843 1.267 -7.533) 8.551 8.738 ( -1.782 1.773 -3.631) 4.416 9.506 ( 3.522 0.202 -0.765) 3.610 9.723 ( -4.897 9.536 3.032) 11.140 9.898 ( 1.429 -2.025 7.693) 8.082 10.034 ( -3.222 -10.801 3.010) 11.667 10.209 ( -4.470 0.370 2.051) 4.932 10.272 ( -9.069 -3.726 1.881) 9.983 10.978 ( 4.022 5.512 -12.717) 14.432 11.093 ( -1.437 -1.183 -12.576) 12.713 ======================= Grid point 40 (20/50) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -2.913 -3.717 5.347) 7.134 1.095 ( 2.913 -3.717 5.347) 7.134 1.259 ( -5.935 0.368 -0.772) 5.996 1.259 ( 5.935 0.368 -0.772) 5.996 1.454 ( -1.956 1.138 3.349) 4.042 1.454 ( 1.956 1.138 3.349) 4.042 1.599 ( -2.431 -0.360 1.826) 3.062 1.599 ( 2.431 -0.360 1.826) 3.062 1.857 ( -1.267 -0.470 7.906) 8.020 1.857 ( 1.267 -0.470 7.906) 8.020 1.940 ( -1.200 1.271 3.164) 3.615 1.940 ( 1.200 1.271 3.164) 3.615 2.336 ( -9.590 2.517 -11.337) 15.061 2.336 ( 9.590 2.517 -11.337) 15.061 2.471 ( -4.374 2.986 -4.634) 7.037 2.471 ( 4.374 2.986 -4.634) 7.037 2.579 ( -5.331 1.574 -7.426) 9.276 2.579 ( 5.331 1.574 -7.426) 9.276 2.674 ( -1.065 0.302 -1.047) 1.523 2.674 ( 1.065 0.302 -1.047) 1.523 2.898 ( -2.742 -7.809 -1.621) 8.434 2.898 ( 2.742 -7.809 -1.621) 8.434 3.086 ( -1.472 -3.366 -11.220) 11.806 3.086 ( 1.472 -3.366 -11.220) 11.806 3.204 ( -1.464 4.249 -1.498) 4.737 3.204 ( 1.464 4.249 -1.498) 4.737 3.483 ( -4.677 1.327 9.845) 10.980 3.483 ( 4.677 1.327 9.845) 10.980 3.609 ( -12.144 0.044 9.991) 15.726 3.609 ( 12.144 0.044 9.991) 15.726 3.759 ( -8.608 -5.575 5.829) 11.797 3.759 ( 8.608 -5.575 5.829) 11.797 3.960 ( -1.700 3.203 5.395) 6.500 3.960 ( 1.700 3.203 5.395) 6.500 4.374 ( -1.952 5.161 -1.071) 5.621 4.374 ( 1.952 5.161 -1.071) 5.621 4.539 ( -1.542 1.031 1.291) 2.260 4.539 ( 1.542 1.031 1.291) 2.260 4.568 ( -3.917 2.520 0.738) 4.716 4.568 ( 3.917 2.520 0.738) 4.716 4.805 ( -1.272 -9.300 -1.162) 9.458 4.805 ( 1.272 -9.300 -1.162) 9.458 5.177 ( -2.304 3.750 -9.067) 10.079 5.177 ( 2.304 3.750 -9.067) 10.079 5.455 ( -1.513 -2.623 -3.533) 4.653 5.455 ( 1.513 -2.623 -3.533) 4.653 5.568 ( -3.634 0.882 -6.526) 7.521 5.568 ( 3.634 0.882 -6.526) 7.521 5.893 ( -0.029 0.025 1.314) 1.314 5.893 ( 0.029 0.025 1.314) 1.314 6.022 ( -0.948 -0.478 11.427) 11.476 6.022 ( 0.948 -0.478 11.427) 11.476 6.106 ( -0.259 0.684 -1.581) 1.742 6.106 ( 0.259 0.684 -1.581) 1.742 6.469 ( -3.055 0.417 8.219) 8.778 6.469 ( 3.055 0.417 8.219) 8.778 7.655 ( -1.057 0.052 0.990) 1.449 7.655 ( 1.057 0.052 0.990) 1.449 8.060 ( -2.486 0.262 -1.421) 2.876 8.060 ( 2.486 0.262 -1.421) 2.876 8.347 ( -0.739 -0.532 4.006) 4.108 8.347 ( 0.739 -0.532 4.006) 4.108 8.681 ( -3.520 1.421 -7.399) 8.316 8.681 ( 3.520 1.421 -7.399) 8.316 9.611 ( -6.011 3.857 2.608) 7.603 9.611 ( 6.011 3.857 2.608) 7.603 9.956 ( -4.096 -7.412 5.542) 10.121 9.956 ( 4.096 -7.412 5.542) 10.121 10.167 ( -1.011 0.468 2.290) 2.546 10.167 ( 1.011 0.468 2.290) 2.546 11.051 ( -2.902 1.830 -12.879) 13.328 11.051 ( 2.902 1.830 -12.879) 13.328 ======================= Grid point 54 (21/50) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 0.000 11.539) 11.539 0.823 ( 0.000 0.000 18.226) 18.226 0.865 ( 0.000 0.000 4.764) 4.764 1.211 ( 0.000 0.000 -3.524) 3.524 1.291 ( 0.000 0.000 2.269) 2.269 1.486 ( 0.000 0.000 8.805) 8.805 1.597 ( 0.000 0.000 28.937) 28.937 1.607 ( 0.000 0.000 16.629) 16.629 1.703 ( 0.000 0.000 8.964) 8.964 1.929 ( 0.000 0.000 -1.972) 1.972 1.963 ( 0.000 0.000 0.684) 0.684 2.132 ( 0.000 0.000 -8.005) 8.005 2.251 ( 0.000 0.000 3.277) 3.277 2.294 ( 0.000 0.000 4.790) 4.790 2.392 ( 0.000 0.000 2.636) 2.636 2.405 ( 0.000 0.000 2.426) 2.426 2.601 ( 0.000 0.000 10.621) 10.621 2.612 ( 0.000 0.000 -6.395) 6.395 2.690 ( 0.000 0.000 0.307) 0.307 2.769 ( 0.000 0.000 9.561) 9.561 2.818 ( 0.000 0.000 -3.702) 3.702 2.924 ( 0.000 0.000 2.595) 2.595 2.938 ( 0.000 0.000 -13.068) 13.068 3.047 ( 0.000 0.000 5.788) 5.788 3.138 ( 0.000 0.000 0.052) 0.052 3.288 ( 0.000 0.000 -0.003) 0.003 3.555 ( 0.000 0.000 -5.310) 5.310 3.561 ( 0.000 0.000 -4.308) 4.308 3.601 ( 0.000 0.000 -10.578) 10.578 3.641 ( 0.000 0.000 2.175) 2.175 3.875 ( 0.000 0.000 -9.537) 9.537 3.901 ( 0.000 0.000 -5.161) 5.161 3.978 ( 0.000 0.000 7.698) 7.698 4.146 ( 0.000 0.000 -15.549) 15.549 4.252 ( 0.000 0.000 0.788) 0.788 4.290 ( 0.000 0.000 -1.125) 1.125 4.377 ( 0.000 0.000 -0.510) 0.510 4.497 ( 0.000 0.000 -5.496) 5.496 4.629 ( 0.000 0.000 -8.411) 8.411 4.798 ( 0.000 0.000 -4.207) 4.207 4.976 ( 0.000 0.000 0.397) 0.397 4.979 ( 0.000 0.000 -9.444) 9.444 5.033 ( 0.000 0.000 -6.721) 6.721 5.040 ( 0.000 0.000 -6.313) 6.313 5.337 ( 0.000 0.000 5.372) 5.372 5.383 ( 0.000 0.000 3.252) 3.252 5.563 ( 0.000 0.000 6.698) 6.698 5.784 ( 0.000 0.000 -1.107) 1.107 5.850 ( 0.000 0.000 2.644) 2.644 5.925 ( 0.000 0.000 2.058) 2.058 6.027 ( 0.000 0.000 -1.017) 1.017 6.044 ( 0.000 0.000 -0.414) 0.414 6.144 ( 0.000 0.000 6.970) 6.970 6.297 ( 0.000 0.000 6.830) 6.830 6.528 ( 0.000 0.000 3.228) 3.228 6.540 ( 0.000 0.000 5.385) 5.385 7.742 ( 0.000 0.000 3.830) 3.830 7.760 ( 0.000 0.000 5.469) 5.469 7.972 ( 0.000 0.000 -1.929) 1.929 8.154 ( 0.000 0.000 -1.027) 1.027 8.430 ( 0.000 0.000 1.035) 1.035 8.506 ( 0.000 0.000 8.600) 8.600 8.646 ( 0.000 0.000 2.032) 2.032 9.520 ( 0.000 0.000 -20.653) 20.653 9.531 ( 0.000 0.000 -6.954) 6.954 9.660 ( 0.000 0.000 6.142) 6.142 9.687 ( 0.000 0.000 -8.048) 8.048 10.173 ( 0.000 0.000 11.266) 11.266 10.352 ( 0.000 0.000 -6.723) 6.723 10.623 ( 0.000 0.000 4.491) 4.491 10.735 ( 0.000 0.000 -0.526) 0.526 11.038 ( 0.000 0.000 -8.287) 8.287 ======================= Grid point 55 (22/50) ======================= q-point: ( 0.12 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 2.197 0.000 10.904) 11.123 0.855 ( 3.177 0.000 16.681) 16.981 0.962 ( 8.078 0.000 5.282) 9.652 1.222 ( 1.391 0.000 -2.943) 3.255 1.316 ( 2.897 0.000 -1.646) 3.332 1.440 ( -6.639 0.000 20.338) 21.394 1.514 ( 1.688 0.000 8.756) 8.917 1.612 ( -0.093 0.000 7.991) 7.992 1.798 ( 3.127 0.000 8.703) 9.248 1.922 ( 0.283 0.000 -1.332) 1.361 2.078 ( 8.325 0.000 8.690) 12.034 2.158 ( 1.539 0.000 -6.686) 6.861 2.221 ( -2.131 0.000 1.763) 2.766 2.312 ( 1.312 0.000 3.831) 4.049 2.313 ( -6.649 0.000 5.225) 8.456 2.360 ( -3.158 0.000 4.372) 5.393 2.569 ( -2.960 0.000 -6.660) 7.288 2.599 ( -0.605 0.000 4.636) 4.675 2.721 ( 2.410 0.000 0.067) 2.411 2.726 ( -2.857 0.000 6.793) 7.369 2.882 ( 4.049 0.000 -3.101) 5.100 2.929 ( -0.315 0.000 -10.667) 10.672 2.985 ( 4.352 0.000 5.156) 6.747 3.045 ( 0.635 0.000 4.493) 4.538 3.107 ( -3.180 0.000 -1.934) 3.722 3.291 ( -0.072 0.000 0.978) 0.981 3.440 ( -9.430 0.000 -8.336) 12.586 3.555 ( -2.855 0.000 -5.968) 6.616 3.603 ( 2.539 0.000 -5.724) 6.262 3.667 ( 2.578 0.000 2.644) 3.693 3.806 ( -1.949 0.000 -6.118) 6.421 3.984 ( 0.173 0.000 7.190) 7.192 4.004 ( 5.601 0.000 -4.965) 7.485 4.172 ( -5.694 0.000 3.234) 6.549 4.229 ( 7.777 0.000 -15.117) 17.000 4.327 ( 2.963 0.000 -1.663) 3.398 4.402 ( 1.896 0.000 2.029) 2.777 4.472 ( -2.872 0.000 -4.828) 5.618 4.716 ( 6.174 0.000 -9.617) 11.429 4.748 ( -4.297 0.000 -1.374) 4.512 4.951 ( -1.657 0.000 -2.181) 2.739 4.961 ( -1.434 0.000 -9.411) 9.519 5.033 ( -1.391 0.000 -1.709) 2.204 5.056 ( 1.635 0.000 -5.647) 5.879 5.254 ( -4.297 0.000 4.769) 6.419 5.446 ( 3.066 0.000 2.049) 3.688 5.477 ( -7.199 0.000 5.793) 9.241 5.755 ( -2.673 0.000 -2.568) 3.706 5.862 ( 1.241 0.000 2.347) 2.655 5.950 ( 1.215 0.000 1.759) 2.138 6.030 ( 0.324 0.000 -1.072) 1.120 6.053 ( 0.685 0.000 -0.652) 0.946 6.138 ( -0.095 0.000 7.217) 7.217 6.332 ( 2.461 0.000 7.745) 8.126 6.475 ( -1.781 0.000 4.882) 5.196 6.611 ( 3.475 0.000 3.917) 5.237 7.714 ( -1.976 0.000 3.837) 4.316 7.768 ( 0.044 0.000 4.596) 4.596 7.956 ( -1.298 0.000 -1.871) 2.277 8.147 ( -0.827 0.000 -1.614) 1.813 8.422 ( -0.491 0.000 -0.362) 0.609 8.475 ( -2.554 0.000 7.269) 7.705 8.665 ( 1.137 0.000 1.406) 1.808 9.138 ( -22.850 0.000 2.226) 22.958 9.477 ( -3.217 0.000 -4.554) 5.575 9.697 ( 1.990 0.000 5.090) 5.465 9.895 ( 10.636 0.000 -15.048) 18.427 10.153 ( -1.829 0.000 10.809) 10.963 10.383 ( 1.021 0.000 -4.683) 4.793 10.580 ( -3.220 0.000 0.955) 3.358 10.758 ( 1.317 0.000 -7.659) 7.771 10.938 ( -9.416 0.000 -6.582) 11.489 ======================= Grid point 56 (23/50) ======================= q-point: ( 0.25 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 6.766 0.000 7.994) 10.473 0.951 ( 6.224 0.000 11.617) 13.179 1.137 ( 8.104 0.000 4.787) 9.412 1.263 ( 2.155 0.000 -2.715) 3.466 1.392 ( 1.817 0.000 10.602) 10.756 1.420 ( 7.400 0.000 -4.742) 8.789 1.532 ( 0.550 0.000 4.742) 4.774 1.635 ( 2.791 0.000 -0.841) 2.916 1.807 ( -2.270 0.000 6.559) 6.941 1.955 ( 2.225 0.000 3.516) 4.161 2.127 ( -1.733 0.000 9.108) 9.271 2.143 ( -5.721 0.000 -5.118) 7.676 2.192 ( -1.906 0.000 4.726) 5.096 2.226 ( -1.823 0.000 -1.582) 2.414 2.283 ( 1.270 0.000 6.631) 6.752 2.376 ( 0.758 0.000 1.735) 1.893 2.513 ( -2.540 0.000 -8.653) 9.019 2.585 ( -0.743 0.000 -2.148) 2.273 2.650 ( -5.133 0.000 3.374) 6.142 2.761 ( 1.099 0.000 1.215) 1.639 2.912 ( 0.448 0.000 -10.511) 10.520 2.975 ( 2.865 0.000 -0.470) 2.904 2.993 ( -2.025 0.000 1.873) 2.759 3.034 ( -2.179 0.000 -1.787) 2.818 3.156 ( 8.734 0.000 6.714) 11.016 3.220 ( -10.667 0.000 -10.062) 14.664 3.267 ( -2.292 0.000 0.757) 2.413 3.550 ( 3.112 0.000 3.312) 4.545 3.665 ( 3.499 0.000 -6.109) 7.040 3.755 ( 6.170 0.000 5.449) 8.232 3.798 ( 0.571 0.000 -2.912) 2.967 3.971 ( -1.547 0.000 7.004) 7.173 4.045 ( -6.278 0.000 5.215) 8.161 4.114 ( 4.335 0.000 -3.404) 5.512 4.361 ( 1.260 0.000 -2.291) 2.614 4.382 ( -4.149 0.000 -2.609) 4.901 4.422 ( 7.868 0.000 -10.308) 12.968 4.462 ( 2.599 0.000 2.844) 3.853 4.678 ( -1.041 0.000 -0.067) 1.043 4.765 ( -2.719 0.000 -4.278) 5.069 4.917 ( -1.898 0.000 -3.943) 4.376 4.936 ( -0.562 0.000 -7.325) 7.346 4.969 ( -5.245 0.000 5.525) 7.618 5.062 ( -1.286 0.000 -2.202) 2.550 5.242 ( 3.661 0.000 -3.277) 4.914 5.332 ( -5.730 0.000 0.320) 5.739 5.487 ( 0.918 0.000 0.077) 0.921 5.677 ( -5.234 0.000 -4.607) 6.973 5.891 ( 1.396 0.000 2.043) 2.474 5.953 ( -0.622 0.000 2.067) 2.158 6.040 ( 0.639 0.000 -1.223) 1.380 6.065 ( 0.372 0.000 -1.006) 1.072 6.154 ( 1.671 0.000 8.276) 8.443 6.359 ( -0.251 0.000 9.501) 9.504 6.469 ( 1.266 0.000 5.148) 5.302 6.660 ( 1.164 0.000 3.979) 4.146 7.677 ( -1.406 0.000 2.955) 3.272 7.757 ( -1.140 0.000 3.647) 3.821 7.936 ( -0.291 0.000 -2.102) 2.123 8.118 ( -2.036 0.000 -2.730) 3.406 8.424 ( 0.822 0.000 -2.928) 3.041 8.429 ( -1.537 0.000 4.917) 5.152 8.660 ( -1.926 0.000 -1.487) 2.434 8.761 ( -13.850 0.000 10.556) 17.414 9.454 ( 1.438 0.000 -1.536) 2.104 9.712 ( -0.498 0.000 5.680) 5.702 10.080 ( 7.186 0.000 -8.746) 11.320 10.113 ( -1.725 0.000 9.778) 9.929 10.358 ( -3.167 0.000 2.170) 3.839 10.535 ( -0.323 0.000 -7.815) 7.822 10.693 ( -14.000 0.000 -2.618) 14.243 10.767 ( -0.519 0.000 -16.741) 16.749 ======================= Grid point 57 (24/50) ======================= q-point: ( 0.38 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 9.390 0.000 2.568) 9.735 1.091 ( 7.194 0.000 5.432) 9.015 1.242 ( 1.673 0.000 2.786) 3.249 1.282 ( -0.878 0.000 -1.608) 1.832 1.485 ( 6.100 0.000 4.812) 7.770 1.551 ( 3.607 0.000 0.443) 3.634 1.595 ( 6.350 0.000 -1.861) 6.617 1.712 ( -3.855 0.000 -0.112) 3.856 1.752 ( 6.791 0.000 -1.123) 6.883 1.965 ( -1.687 0.000 4.065) 4.401 2.030 ( -3.321 0.000 1.704) 3.733 2.104 ( -0.453 0.000 7.825) 7.838 2.161 ( -3.045 0.000 6.655) 7.318 2.192 ( 1.691 0.000 -4.478) 4.787 2.254 ( -9.312 0.000 -10.595) 14.106 2.370 ( 2.658 0.000 3.845) 4.674 2.437 ( -6.035 0.000 -13.118) 14.440 2.533 ( -5.414 0.000 5.549) 7.752 2.586 ( 1.562 0.000 -3.299) 3.650 2.739 ( -3.710 0.000 -0.287) 3.721 2.934 ( 1.176 0.000 -7.415) 7.507 2.956 ( -0.303 0.000 -2.322) 2.342 2.969 ( -1.211 0.000 -7.012) 7.116 3.062 ( -4.979 0.000 -4.183) 6.503 3.078 ( 3.798 0.000 2.675) 4.646 3.211 ( -2.999 0.000 0.666) 3.072 3.367 ( 11.965 0.000 7.880) 14.327 3.671 ( 7.914 0.000 9.144) 12.094 3.733 ( 2.723 0.000 -5.940) 6.534 3.800 ( -1.411 0.000 -1.747) 2.246 3.892 ( -8.196 0.000 7.300) 10.976 3.903 ( 3.768 0.000 10.905) 11.537 3.930 ( 2.307 0.000 5.401) 5.873 4.193 ( 3.428 0.000 -4.405) 5.581 4.315 ( -3.103 0.000 0.499) 3.143 4.315 ( -5.072 0.000 3.566) 6.200 4.510 ( 1.955 0.000 3.801) 4.274 4.531 ( 3.744 0.000 -1.631) 4.084 4.651 ( -6.623 0.000 0.736) 6.664 4.734 ( 3.848 0.000 -4.955) 6.273 4.805 ( -7.612 0.000 6.666) 10.118 4.894 ( -1.958 0.000 -4.471) 4.881 4.942 ( 1.117 0.000 -5.096) 5.217 5.028 ( -2.054 0.000 -2.952) 3.597 5.292 ( 2.022 0.000 -5.364) 5.732 5.344 ( 5.206 0.000 -5.869) 7.845 5.482 ( -1.386 0.000 -2.033) 2.461 5.547 ( -7.440 0.000 -6.372) 9.796 5.914 ( 0.880 0.000 1.965) 2.153 5.938 ( -0.673 0.000 2.294) 2.391 6.053 ( 0.569 0.000 -1.282) 1.402 6.067 ( -0.103 0.000 -1.211) 1.215 6.200 ( 2.767 0.000 9.293) 9.696 6.325 ( -2.776 0.000 10.606) 10.964 6.520 ( 3.505 0.000 4.952) 6.067 6.654 ( -1.781 0.000 4.369) 4.718 7.665 ( 0.239 0.000 2.315) 2.328 7.724 ( -1.953 0.000 2.778) 3.396 7.952 ( 1.827 0.000 -2.690) 3.252 8.067 ( -2.985 0.000 -3.405) 4.528 8.424 ( 1.052 0.000 3.844) 3.985 8.455 ( 2.308 0.000 -5.090) 5.589 8.563 ( -6.616 0.000 8.437) 10.722 8.595 ( -4.047 0.000 -4.712) 6.211 9.525 ( 4.898 0.000 1.470) 5.114 9.683 ( -2.279 0.000 5.585) 6.032 10.104 ( 1.484 0.000 8.411) 8.541 10.172 ( 2.454 0.000 0.335) 2.476 10.281 ( -3.918 0.000 4.702) 6.121 10.412 ( -13.077 0.000 1.842) 13.206 10.580 ( 4.249 0.000 -17.376) 17.888 10.738 ( -2.364 0.000 -20.013) 20.152 ======================= Grid point 58 (25/50) ======================= q-point: (-0.50 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -5.767 0.000 0.660) 5.805 1.199 ( 5.767 0.000 0.660) 5.805 1.220 ( -5.109 0.000 0.809) 5.172 1.220 ( 5.109 0.000 0.809) 5.172 1.602 ( -5.507 0.000 3.863) 6.727 1.602 ( 5.507 0.000 3.863) 6.727 1.629 ( -3.017 0.000 0.876) 3.141 1.629 ( 3.017 0.000 0.876) 3.141 1.973 ( -2.833 0.000 2.673) 3.895 1.973 ( 2.833 0.000 2.673) 3.895 1.980 ( -13.259 0.000 -7.145) 15.061 1.980 ( 13.259 0.000 -7.145) 15.061 2.126 ( -1.341 0.000 3.883) 4.108 2.126 ( 1.341 0.000 3.883) 4.108 2.285 ( -7.402 0.000 -12.117) 14.199 2.285 ( 7.402 0.000 -12.117) 14.199 2.441 ( -3.971 0.000 6.186) 7.351 2.441 ( 3.971 0.000 6.186) 7.351 2.649 ( -4.277 0.000 -2.230) 4.824 2.649 ( 4.277 0.000 -2.230) 4.824 2.951 ( -0.677 0.000 -7.633) 7.663 2.951 ( 0.677 0.000 -7.633) 7.663 2.988 ( -2.833 0.000 -2.316) 3.660 2.988 ( 2.833 0.000 -2.316) 3.660 3.149 ( -3.242 0.000 1.301) 3.494 3.149 ( 3.242 0.000 1.301) 3.494 3.619 ( -12.256 0.000 6.801) 14.017 3.619 ( 12.256 0.000 6.801) 14.017 3.803 ( -2.347 0.000 -2.840) 3.684 3.803 ( 2.347 0.000 -2.840) 3.684 3.820 ( -6.172 0.000 8.608) 10.592 3.820 ( 6.172 0.000 8.608) 10.592 4.136 ( -11.140 0.000 9.967) 14.948 4.136 ( 11.140 0.000 9.967) 14.948 4.262 ( -3.319 0.000 -1.430) 3.615 4.262 ( 3.319 0.000 -1.430) 3.615 4.552 ( -2.912 0.000 2.503) 3.840 4.552 ( 2.912 0.000 2.503) 3.840 4.627 ( -6.441 0.000 3.821) 7.489 4.627 ( 6.441 0.000 3.821) 7.489 4.841 ( -3.606 0.000 -5.602) 6.662 4.841 ( 3.606 0.000 -5.602) 6.662 4.980 ( -2.449 0.000 -3.770) 4.495 4.980 ( 2.449 0.000 -3.770) 4.495 5.394 ( -7.174 0.000 -7.245) 10.196 5.394 ( 7.174 0.000 -7.245) 10.196 5.432 ( -3.476 0.000 -4.279) 5.513 5.432 ( 3.476 0.000 -4.279) 5.513 5.927 ( -0.512 0.000 2.096) 2.158 5.927 ( 0.512 0.000 2.096) 2.158 6.062 ( -0.379 0.000 -1.269) 1.324 6.062 ( 0.379 0.000 -1.269) 1.324 6.261 ( -3.265 0.000 10.264) 10.771 6.261 ( 3.265 0.000 10.264) 10.771 6.596 ( -3.664 0.000 4.688) 5.950 6.596 ( 3.664 0.000 4.688) 5.950 7.685 ( -1.684 0.000 2.274) 2.830 7.685 ( 1.684 0.000 2.274) 2.830 8.004 ( -3.097 0.000 -3.271) 4.504 8.004 ( 3.097 0.000 -3.271) 4.504 8.468 ( -3.307 0.000 5.175) 6.142 8.468 ( 3.307 0.000 5.175) 6.142 8.515 ( -3.597 0.000 -5.934) 6.939 8.515 ( 3.597 0.000 -5.934) 6.939 9.620 ( -4.031 0.000 3.903) 5.611 9.620 ( 4.031 0.000 3.903) 5.611 10.195 ( -7.840 0.000 5.834) 9.772 10.195 ( 7.840 0.000 5.834) 9.772 10.215 ( -2.488 0.000 4.034) 4.739 10.215 ( 2.488 0.000 4.034) 4.739 10.671 ( -4.203 0.000 -20.356) 20.786 10.671 ( 4.203 0.000 -20.356) 20.786 ======================= Grid point 63 (26/50) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 -1.473 7.708) 7.847 0.739 ( 0.000 -1.575 8.179) 8.330 1.015 ( 0.000 5.578 10.162) 11.592 1.128 ( 0.000 -6.068 0.979) 6.147 1.349 ( 0.000 5.065 9.802) 11.033 1.438 ( 0.000 -3.328 10.372) 10.893 1.634 ( 0.000 3.118 10.881) 11.319 1.668 ( 0.000 4.075 19.689) 20.106 1.785 ( 0.000 3.401 8.165) 8.845 1.848 ( 0.000 -7.041 4.197) 8.197 1.971 ( 0.000 4.422 -0.791) 4.492 2.091 ( 0.000 -4.730 -2.165) 5.202 2.280 ( 0.000 3.579 3.739) 5.176 2.324 ( 0.000 3.273 3.495) 4.788 2.368 ( 0.000 -2.956 3.633) 4.683 2.464 ( 0.000 -9.821 6.121) 11.572 2.517 ( 0.000 9.761 0.079) 9.762 2.629 ( 0.000 4.602 -0.151) 4.605 2.693 ( 0.000 -1.894 4.003) 4.429 2.762 ( 0.000 -4.899 2.553) 5.524 2.800 ( 0.000 -0.440 4.563) 4.584 2.899 ( 0.000 -14.183 -0.169) 14.184 2.963 ( 0.000 2.903 -7.619) 8.153 3.010 ( 0.000 -1.579 -3.053) 3.437 3.097 ( 0.000 13.427 -1.032) 13.466 3.295 ( 0.000 -1.065 -3.469) 3.629 3.503 ( 0.000 -2.991 -2.511) 3.906 3.536 ( 0.000 -6.138 -3.777) 7.207 3.687 ( 0.000 2.511 -1.500) 2.925 3.730 ( 0.000 2.199 -7.288) 7.612 3.783 ( 0.000 0.693 0.869) 1.112 3.871 ( 0.000 -2.806 -4.601) 5.389 3.971 ( 0.000 3.738 -8.904) 9.657 4.064 ( 0.000 -4.814 -13.677) 14.499 4.244 ( 0.000 -0.377 0.145) 0.404 4.316 ( 0.000 -4.973 0.956) 5.064 4.460 ( 0.000 11.962 3.070) 12.350 4.621 ( 0.000 8.774 -3.532) 9.458 4.653 ( 0.000 -3.439 -1.386) 3.707 4.752 ( 0.000 0.794 -12.760) 12.785 4.834 ( 0.000 -9.612 3.227) 10.139 4.854 ( 0.000 -6.059 -10.063) 11.746 5.124 ( 0.000 4.914 -6.117) 7.847 5.152 ( 0.000 3.501 -7.154) 7.965 5.377 ( 0.000 0.422 4.015) 4.037 5.402 ( 0.000 0.893 1.112) 1.426 5.597 ( 0.000 5.013 4.622) 6.819 5.729 ( 0.000 -5.050 -0.699) 5.098 5.860 ( 0.000 1.038 2.762) 2.950 5.895 ( 0.000 -2.066 2.501) 3.244 6.030 ( 0.000 0.315 -0.858) 0.914 6.039 ( 0.000 -0.414 -0.568) 0.703 6.180 ( 0.000 3.097 7.037) 7.689 6.257 ( 0.000 -3.348 6.941) 7.706 6.532 ( 0.000 0.296 3.605) 3.617 6.538 ( 0.000 -0.214 4.675) 4.680 7.744 ( 0.000 0.284 4.115) 4.125 7.754 ( 0.000 -0.499 4.954) 4.979 8.018 ( 0.000 3.790 -1.401) 4.041 8.107 ( 0.000 -3.816 -0.847) 3.909 8.447 ( 0.000 1.529 0.974) 1.813 8.489 ( 0.000 -1.824 2.860) 3.392 8.749 ( 0.000 10.532 8.359) 13.446 9.112 ( 0.000 -22.414 5.711) 23.130 9.601 ( 0.000 5.615 -6.560) 8.635 9.708 ( 0.000 -2.524 -6.409) 6.888 9.779 ( 0.000 7.700 -6.692) 10.202 9.977 ( 0.000 -10.009 -0.965) 10.055 10.519 ( 0.000 5.552 1.416) 5.730 10.597 ( 0.000 -2.327 3.985) 4.615 10.869 ( 0.000 9.124 -7.071) 11.543 11.006 ( 0.000 -3.395 -8.706) 9.344 ======================= Grid point 64 (27/50) ======================= q-point: ( 0.12 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 5.310 1.035 4.907) 7.304 0.834 ( 7.083 -1.373 9.390) 11.841 1.051 ( 3.481 3.624 9.283) 10.556 1.130 ( 0.222 -5.923 3.955) 7.126 1.324 ( -0.414 3.895 6.234) 7.363 1.466 ( 0.791 -1.930 10.065) 10.279 1.558 ( -6.653 1.688 9.396) 11.636 1.642 ( 1.592 4.196 6.294) 7.730 1.753 ( 1.887 -3.906 9.787) 10.706 1.957 ( -0.018 3.271 -0.888) 3.389 2.035 ( 6.909 -1.421 3.290) 7.783 2.116 ( 0.821 -4.262 1.717) 4.668 2.253 ( -2.251 2.954 2.056) 4.245 2.310 ( -0.120 1.455 5.045) 5.252 2.333 ( -2.529 -1.213 6.010) 6.632 2.468 ( 1.024 5.297 2.306) 5.868 2.537 ( 1.006 0.035 -0.708) 1.231 2.595 ( -2.618 4.040 0.439) 4.834 2.701 ( 0.434 -1.343 1.141) 1.815 2.777 ( 1.073 -5.536 2.372) 6.117 2.812 ( -0.350 -2.761 2.464) 3.717 2.845 ( -3.667 -8.091 -3.347) 9.493 3.006 ( 1.870 2.833 -4.566) 5.690 3.034 ( 2.921 -0.323 -0.756) 3.034 3.121 ( 3.094 8.302 0.870) 8.903 3.288 ( -0.777 -1.526 -3.223) 3.649 3.422 ( -3.682 -5.007 -2.431) 6.673 3.481 ( -8.887 -2.334 -7.467) 11.840 3.615 ( -2.272 1.309 -0.430) 2.657 3.785 ( -2.401 -6.616 4.279) 8.236 3.800 ( 2.772 5.343 -2.758) 6.621 3.834 ( 0.509 1.555 -4.574) 4.858 3.981 ( 6.047 -2.233 -9.679) 11.629 4.229 ( 8.431 0.878 -10.279) 13.323 4.274 ( 3.252 -2.026 -2.919) 4.816 4.343 ( 1.791 1.151 3.301) 3.928 4.448 ( -0.955 9.313 2.259) 9.631 4.560 ( -3.944 5.999 -6.020) 9.369 4.658 ( -2.264 -6.948 -0.916) 7.364 4.771 ( 1.586 3.080 -6.496) 7.362 4.810 ( 0.385 -6.653 -1.615) 6.857 4.898 ( 2.400 -5.927 -5.219) 8.254 5.073 ( -5.488 2.887 -3.054) 6.912 5.137 ( -0.221 3.588 -7.513) 8.328 5.314 ( -4.329 2.415 0.428) 4.975 5.403 ( -1.731 -2.109 5.717) 6.335 5.549 ( -3.025 4.975 0.996) 5.908 5.714 ( -2.080 -3.552 -2.215) 4.674 5.868 ( 1.124 0.568 2.599) 2.888 5.915 ( 1.036 -2.088 2.655) 3.533 6.029 ( 0.213 -0.043 -0.811) 0.840 6.055 ( 1.073 0.079 -0.848) 1.370 6.151 ( -0.999 0.821 7.792) 7.898 6.314 ( 3.188 -1.075 7.225) 7.970 6.476 ( -1.399 0.063 4.937) 5.132 6.618 ( 3.818 0.386 3.455) 5.164 7.713 ( -1.959 -0.053 3.875) 4.342 7.766 ( 0.170 -0.075 4.423) 4.427 7.992 ( -2.055 2.613 -1.269) 3.558 8.109 ( -0.123 -2.700 -1.806) 3.251 8.432 ( -0.670 0.725 -0.910) 1.343 8.494 ( -0.578 0.820 4.517) 4.627 8.652 ( -7.281 -0.127 5.934) 9.394 9.035 ( -7.041 -6.349 9.326) 13.299 9.508 ( -6.097 2.034 -3.695) 7.413 9.741 ( 3.268 3.387 -2.680) 5.416 9.872 ( 6.981 -1.023 -10.116) 12.333 10.046 ( 4.225 -5.880 0.927) 7.299 10.481 ( -3.705 4.902 2.112) 6.498 10.559 ( -3.369 -2.148 1.955) 4.448 10.766 ( -7.782 0.620 -8.684) 11.677 10.977 ( -3.693 2.051 -8.294) 9.308 ======================= Grid point 65 (28/50) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 9.215 4.489 1.989) 10.442 0.979 ( 6.565 1.378 9.619) 11.727 1.134 ( 3.600 -1.185 3.948) 5.473 1.155 ( 3.392 -6.127 8.508) 11.020 1.373 ( 5.131 2.757 1.878) 6.120 1.464 ( 0.891 -2.621 0.575) 2.827 1.505 ( 0.289 -1.178 3.177) 3.401 1.705 ( 4.582 5.161 0.344) 6.910 1.769 ( -1.257 -2.339 8.662) 9.060 1.985 ( 2.161 2.440 3.105) 4.502 2.055 ( -3.612 -3.072 -3.395) 5.831 2.092 ( -1.764 -2.855 6.391) 7.218 2.216 ( -1.090 2.036 0.663) 2.402 2.246 ( -3.933 -0.626 7.654) 8.628 2.381 ( 2.742 3.883 1.813) 5.088 2.483 ( -1.281 9.711 -2.176) 10.034 2.538 ( -1.416 1.913 -0.439) 2.421 2.546 ( -1.258 1.131 -4.584) 4.886 2.710 ( -0.017 -2.922 -0.250) 2.933 2.756 ( -2.409 -12.257 -1.784) 12.618 2.784 ( -1.086 0.111 1.501) 1.856 2.799 ( -0.999 -3.744 -2.020) 4.370 3.005 ( -1.691 4.254 -6.047) 7.585 3.094 ( 0.109 -0.043 -1.493) 1.498 3.203 ( 0.199 1.497 -1.862) 2.397 3.267 ( -3.071 0.556 -3.528) 4.711 3.285 ( 0.648 2.163 1.548) 2.737 3.454 ( 6.737 -5.635 6.851) 11.139 3.601 ( 0.565 -1.186 0.177) 1.326 3.741 ( -1.741 -7.297 5.851) 9.514 3.850 ( 1.104 2.764 -2.589) 3.944 3.870 ( 3.257 3.781 -0.294) 4.999 4.091 ( 3.964 -1.646 -3.954) 5.836 4.285 ( -4.430 7.559 6.961) 11.190 4.353 ( -0.054 1.474 -8.678) 8.803 4.395 ( 5.858 -0.484 -11.641) 13.041 4.441 ( 0.979 3.161 1.003) 3.457 4.517 ( 0.679 4.368 0.583) 4.459 4.592 ( -2.081 -6.963 0.734) 7.305 4.767 ( -1.913 -1.893 -1.533) 3.097 4.845 ( 0.952 -1.736 -2.394) 3.106 4.904 ( -3.922 -3.189 6.157) 7.966 4.976 ( -1.662 1.176 -6.189) 6.515 5.111 ( -2.929 2.167 -6.317) 7.292 5.271 ( 1.245 1.374 -4.088) 4.489 5.322 ( -4.619 -0.543 1.990) 5.059 5.516 ( -0.854 2.121 -0.899) 2.457 5.644 ( -4.708 -2.381 -4.431) 6.889 5.895 ( 1.347 0.474 2.158) 2.588 5.926 ( 0.136 -1.646 2.707) 3.171 6.039 ( 0.743 -0.033 -0.981) 1.231 6.071 ( 0.401 0.270 -1.289) 1.376 6.157 ( 1.420 0.244 8.807) 8.924 6.343 ( -0.312 -0.847 8.823) 8.869 6.483 ( 1.743 0.698 5.255) 5.580 6.673 ( 1.324 0.671 3.661) 3.951 7.678 ( -1.308 0.025 2.963) 3.240 7.757 ( -1.118 0.001 3.659) 3.826 7.957 ( -0.967 1.373 -1.750) 2.425 8.096 ( -1.196 -1.425 -3.317) 3.803 8.431 ( -0.044 0.948 -2.360) 2.543 8.452 ( -2.028 1.792 4.370) 5.140 8.538 ( -3.799 -5.898 4.015) 8.083 8.861 ( -9.409 3.611 6.006) 11.732 9.455 ( 1.225 -0.143 0.588) 1.366 9.785 ( 0.581 5.621 0.001) 5.650 9.997 ( 4.165 -3.727 -3.072) 6.378 10.100 ( 1.384 -3.241 3.043) 4.656 10.385 ( -5.305 2.283 3.537) 6.773 10.463 ( -6.745 -4.751 -0.048) 8.251 10.638 ( -3.169 -0.466 -13.690) 14.059 10.879 ( -4.999 3.888 -10.995) 12.689 ======================= Grid point 66 (29/50) ======================= q-point: ( 0.38 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 5.507 0.940 5.157) 7.603 1.105 ( 8.047 5.346 1.246) 9.741 1.190 ( 1.509 -4.165 2.132) 4.916 1.234 ( 2.883 -3.518 3.509) 5.745 1.471 ( 3.600 -1.448 0.599) 3.926 1.531 ( 4.455 -0.126 -0.166) 4.460 1.563 ( 5.507 -2.272 -1.542) 6.154 1.687 ( -5.972 -1.738 6.676) 9.124 1.835 ( 7.767 5.781 -7.023) 11.961 1.969 ( -3.147 -1.703 -4.809) 5.994 2.014 ( 0.192 1.534 5.602) 5.812 2.081 ( 0.821 -2.202 9.725) 10.005 2.173 ( -3.053 0.255 10.032) 10.490 2.201 ( -1.433 1.032 -4.727) 5.046 2.321 ( -7.045 2.157 -7.782) 10.717 2.447 ( -5.889 3.945 -8.675) 11.202 2.483 ( 0.821 7.019 0.086) 7.068 2.543 ( -0.218 0.188 -1.519) 1.546 2.664 ( -2.414 -1.763 -1.210) 3.225 2.722 ( -3.312 6.692 1.766) 7.672 2.776 ( 2.428 -4.815 -3.949) 6.683 2.849 ( 4.655 -11.760 -0.093) 12.648 2.929 ( -5.020 -0.982 -6.603) 8.353 3.032 ( -3.833 -6.373 -2.983) 8.013 3.166 ( -0.575 5.368 -2.889) 6.123 3.209 ( -2.390 1.379 -1.383) 3.087 3.474 ( 11.465 5.467 8.043) 15.035 3.624 ( 5.391 -2.536 6.468) 8.794 3.658 ( 7.227 -4.080 5.275) 9.834 3.706 ( -1.011 -4.693 4.822) 6.804 3.856 ( -0.587 1.990 -1.736) 2.706 3.932 ( 1.613 0.240 2.926) 3.350 4.133 ( -7.731 7.037 9.099) 13.859 4.140 ( 0.332 -1.977 0.442) 2.053 4.334 ( -0.150 4.359 -4.631) 6.362 4.422 ( -1.933 2.725 0.157) 3.344 4.481 ( 2.384 -2.021 -0.433) 3.155 4.552 ( 1.900 2.119 3.038) 4.163 4.607 ( -0.611 -3.586 -3.851) 5.297 4.721 ( -0.340 -1.423 0.020) 1.463 4.778 ( -7.367 -1.347 6.696) 10.046 4.835 ( -1.745 -2.020 -0.082) 2.671 4.963 ( 0.432 0.511 -5.366) 5.408 5.051 ( -2.727 0.982 -6.911) 7.494 5.291 ( 2.090 0.155 -4.581) 5.038 5.335 ( 3.887 -0.632 -5.601) 6.847 5.490 ( -1.871 0.542 -2.073) 2.845 5.533 ( -5.988 -0.852 -6.481) 8.864 5.916 ( 0.717 0.247 2.036) 2.173 5.927 ( 0.022 -0.713 2.287) 2.396 6.055 ( 0.726 0.129 -1.196) 1.405 6.073 ( -0.146 0.291 -1.412) 1.449 6.199 ( 2.510 -0.040 9.592) 9.915 6.312 ( -2.453 -0.662 10.146) 10.459 6.535 ( 3.372 0.821 5.155) 6.215 6.668 ( -1.778 0.759 4.321) 4.734 7.666 ( 0.245 0.088 2.324) 2.338 7.724 ( -1.936 0.012 2.829) 3.428 7.962 ( 1.400 0.630 -2.707) 3.112 8.060 ( -2.345 -0.428 -4.078) 4.724 8.410 ( -0.144 -0.222 2.599) 2.612 8.475 ( -2.695 -3.145 3.097) 5.171 8.477 ( 2.794 0.863 -3.417) 4.497 8.684 ( -7.736 2.988 0.156) 8.295 9.536 ( 6.019 0.502 3.064) 6.772 9.760 ( -3.057 5.967 1.781) 6.937 10.041 ( 1.334 -3.386 4.511) 5.796 10.111 ( -0.456 -6.354 4.501) 7.800 10.283 ( -4.423 0.233 4.643) 6.416 10.307 ( -7.199 -3.098 1.701) 8.019 10.647 ( 2.992 2.398 -18.791) 19.178 10.793 ( -3.698 2.773 -15.921) 16.579 ======================= Grid point 67 (30/50) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -2.699 -1.536 2.905) 4.253 1.176 ( 2.699 -1.536 2.905) 4.253 1.232 ( -3.471 1.148 -0.734) 3.728 1.232 ( 3.471 1.148 -0.734) 3.728 1.559 ( -5.376 -2.134 3.802) 6.921 1.559 ( 5.376 -2.134 3.802) 6.921 1.610 ( -1.792 -1.437 -0.781) 2.426 1.610 ( 1.792 -1.437 -0.781) 2.426 1.952 ( -2.493 0.369 -4.180) 4.881 1.952 ( 2.493 0.369 -4.180) 4.881 2.060 ( -7.994 3.674 0.217) 8.800 2.060 ( 7.994 3.674 0.217) 8.800 2.127 ( -2.496 -1.006 4.703) 5.418 2.127 ( 2.496 -1.006 4.703) 5.418 2.306 ( -5.442 1.536 -9.422) 10.989 2.306 ( 5.443 1.536 -9.422) 10.989 2.519 ( -1.941 3.457 1.479) 4.232 2.519 ( 1.941 3.457 1.479) 4.232 2.664 ( -2.052 4.384 -0.357) 4.853 2.664 ( 2.052 4.384 -0.357) 4.853 2.837 ( -3.665 -3.387 -5.921) 7.744 2.837 ( 3.665 -3.387 -5.921) 7.744 2.950 ( -4.582 -10.098 -0.190) 11.090 2.950 ( 4.582 -10.098 -0.190) 11.090 3.172 ( -1.124 3.754 -2.050) 4.423 3.172 ( 1.124 3.754 -2.050) 4.423 3.634 ( -4.030 1.327 3.926) 5.781 3.634 ( 4.030 1.327 3.926) 5.781 3.776 ( -6.679 0.127 3.697) 7.635 3.776 ( 6.679 0.127 3.697) 7.635 3.838 ( -5.419 -2.516 6.380) 8.741 3.838 ( 5.419 -2.516 6.380) 8.741 4.109 ( -3.316 1.229 5.610) 6.631 4.109 ( 3.316 1.229 5.610) 6.631 4.367 ( -2.978 4.841 1.794) 5.961 4.367 ( 2.978 4.841 1.794) 5.961 4.544 ( -3.751 -0.686 -1.337) 4.041 4.544 ( 3.751 -0.686 -1.337) 4.041 4.611 ( -5.169 -1.047 4.822) 7.146 4.611 ( 5.169 -1.047 4.822) 7.146 4.788 ( -2.860 -2.895 -1.228) 4.250 4.788 ( 2.860 -2.895 -1.228) 4.250 4.997 ( -2.544 0.778 -6.865) 7.363 4.997 ( 2.544 0.778 -6.865) 7.363 5.368 ( -3.210 -1.141 -5.339) 6.333 5.368 ( 3.210 -1.141 -5.339) 6.333 5.451 ( -0.574 0.717 -5.506) 5.582 5.451 ( 0.574 0.717 -5.506) 5.582 5.925 ( -0.213 -0.098 2.027) 2.041 5.925 ( 0.213 -0.098 2.027) 2.041 6.067 ( -0.462 0.262 -1.366) 1.466 6.067 ( 0.462 0.262 -1.366) 1.466 6.255 ( -2.997 -0.346 10.250) 10.684 6.255 ( 2.997 -0.346 10.250) 10.684 6.610 ( -3.648 0.750 4.811) 6.084 6.610 ( 3.648 0.750 4.811) 6.084 7.686 ( -1.634 0.054 2.291) 2.814 7.686 ( 1.634 0.054 2.291) 2.814 8.007 ( -2.736 0.170 -3.659) 4.572 8.007 ( 2.736 0.170 -3.659) 4.572 8.429 ( -1.764 -1.503 2.383) 3.324 8.429 ( 1.764 -1.503 2.383) 3.324 8.556 ( -5.061 1.572 -3.169) 6.175 8.556 ( 5.061 1.572 -3.169) 6.175 9.665 ( -6.095 3.031 2.988) 7.434 9.665 ( 6.095 3.031 2.988) 7.434 10.079 ( -2.390 -6.072 5.855) 8.767 10.079 ( 2.390 -6.072 5.855) 8.767 10.230 ( -0.239 0.202 3.803) 3.816 10.230 ( 0.239 0.202 3.803) 3.816 10.720 ( -3.727 2.397 -18.904) 19.416 10.720 ( 3.727 2.397 -18.904) 19.416 ======================= Grid point 81 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.000 0.000 5.131) 5.131 0.999 ( 0.000 0.000 8.389) 8.389 1.093 ( 0.000 0.000 -5.239) 5.239 1.110 ( 0.000 0.000 9.275) 9.275 1.492 ( 0.000 0.000 14.088) 14.088 1.672 ( 0.000 0.000 9.858) 9.858 1.796 ( 0.000 0.000 5.324) 5.324 1.810 ( 0.000 0.000 -0.109) 0.109 1.902 ( 0.000 0.000 -0.642) 0.642 1.920 ( 0.000 0.000 6.489) 6.489 1.952 ( 0.000 0.000 -7.913) 7.913 2.039 ( 0.000 0.000 -0.348) 0.348 2.378 ( 0.000 0.000 6.269) 6.269 2.437 ( 0.000 0.000 -0.216) 0.216 2.456 ( 0.000 0.000 1.362) 1.362 2.485 ( 0.000 0.000 -4.641) 4.641 2.486 ( 0.000 0.000 8.115) 8.115 2.630 ( 0.000 0.000 -4.555) 4.555 2.686 ( 0.000 0.000 0.683) 0.683 2.786 ( 0.000 0.000 3.663) 3.663 2.800 ( 0.000 0.000 7.180) 7.180 2.966 ( 0.000 0.000 1.329) 1.329 3.040 ( 0.000 0.000 13.620) 13.620 3.083 ( 0.000 0.000 -4.393) 4.393 3.131 ( 0.000 0.000 1.089) 1.089 3.318 ( 0.000 0.000 2.579) 2.579 3.452 ( 0.000 0.000 -4.739) 4.739 3.488 ( 0.000 0.000 -4.090) 4.090 3.495 ( 0.000 0.000 -0.848) 0.848 3.635 ( 0.000 0.000 -11.807) 11.807 3.650 ( 0.000 0.000 -1.684) 1.684 3.731 ( 0.000 0.000 -10.011) 10.011 3.913 ( 0.000 0.000 -6.024) 6.024 4.128 ( 0.000 0.000 7.543) 7.543 4.239 ( 0.000 0.000 -14.628) 14.628 4.283 ( 0.000 0.000 1.656) 1.656 4.300 ( 0.000 0.000 1.613) 1.613 4.434 ( 0.000 0.000 -2.751) 2.751 4.547 ( 0.000 0.000 2.013) 2.013 4.714 ( 0.000 0.000 -4.358) 4.358 4.800 ( 0.000 0.000 -6.892) 6.892 4.885 ( 0.000 0.000 -7.757) 7.757 4.963 ( 0.000 0.000 -0.885) 0.885 4.976 ( 0.000 0.000 -0.319) 0.319 5.454 ( 0.000 0.000 4.274) 4.274 5.455 ( 0.000 0.000 6.399) 6.399 5.626 ( 0.000 0.000 -0.077) 0.077 5.701 ( 0.000 0.000 -6.610) 6.610 5.913 ( 0.000 0.000 3.462) 3.462 5.961 ( 0.000 0.000 1.621) 1.621 6.010 ( 0.000 0.000 -0.857) 0.857 6.025 ( 0.000 0.000 -1.640) 1.640 6.301 ( 0.000 0.000 8.348) 8.348 6.456 ( 0.000 0.000 8.010) 8.010 6.541 ( 0.000 0.000 -2.067) 2.067 6.609 ( 0.000 0.000 1.179) 1.179 7.823 ( 0.000 0.000 4.059) 4.059 7.891 ( 0.000 0.000 7.205) 7.205 7.938 ( 0.000 0.000 -1.686) 1.686 8.114 ( 0.000 0.000 -3.187) 3.187 8.510 ( 0.000 0.000 7.610) 7.610 8.634 ( 0.000 0.000 4.454) 4.454 8.685 ( 0.000 0.000 1.491) 1.491 9.105 ( 0.000 0.000 -20.443) 20.443 9.422 ( 0.000 0.000 -3.240) 3.240 9.530 ( 0.000 0.000 -7.275) 7.275 9.807 ( 0.000 0.000 8.584) 8.584 10.186 ( 0.000 0.000 -9.517) 9.517 10.392 ( 0.000 0.000 10.407) 10.407 10.691 ( 0.000 0.000 -4.086) 4.086 10.705 ( 0.000 0.000 3.807) 3.807 10.889 ( 0.000 0.000 -6.489) 6.489 ======================= Grid point 82 (32/50) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 2.723 0.000 6.697) 7.229 1.083 ( 7.083 0.000 6.295) 9.476 1.111 ( 1.981 0.000 1.113) 2.272 1.154 ( 3.684 0.000 4.841) 6.083 1.402 ( -5.270 0.000 7.905) 9.500 1.663 ( -8.028 0.000 0.403) 8.038 1.675 ( -3.211 0.000 6.690) 7.421 1.768 ( -7.689 0.000 10.908) 13.346 1.884 ( -0.314 0.000 -0.146) 0.346 1.904 ( 4.480 0.000 -0.981) 4.586 2.027 ( 3.339 0.000 -3.260) 4.666 2.099 ( 2.441 0.000 -6.276) 6.734 2.323 ( -3.279 0.000 3.740) 4.974 2.365 ( -7.231 0.000 -3.161) 7.892 2.452 ( 0.424 0.000 4.865) 4.884 2.476 ( -0.340 0.000 -0.173) 0.382 2.509 ( -0.131 0.000 12.633) 12.634 2.665 ( 0.393 0.000 -9.083) 9.091 2.684 ( -6.056 0.000 3.708) 7.101 2.699 ( 2.737 0.000 -1.938) 3.354 2.813 ( 0.196 0.000 4.365) 4.370 3.026 ( -1.165 0.000 10.374) 10.439 3.027 ( -1.074 0.000 -4.508) 4.634 3.081 ( 0.080 0.000 2.064) 2.066 3.122 ( 2.375 0.000 3.540) 4.263 3.303 ( -8.716 0.000 -3.179) 9.277 3.328 ( -0.383 0.000 2.034) 2.069 3.489 ( 1.112 0.000 -5.529) 5.639 3.517 ( 4.390 0.000 2.020) 4.833 3.678 ( 3.122 0.000 -2.312) 3.885 3.700 ( 1.779 0.000 -4.464) 4.805 3.807 ( 6.671 0.000 -13.034) 14.642 4.011 ( 8.545 0.000 -4.749) 9.776 4.133 ( 0.306 0.000 7.791) 7.797 4.234 ( -1.144 0.000 1.005) 1.523 4.321 ( 1.914 0.000 0.606) 2.008 4.362 ( 7.184 0.000 -9.327) 11.773 4.413 ( -2.265 0.000 -2.276) 3.211 4.566 ( 2.102 0.000 -0.044) 2.102 4.696 ( -1.595 0.000 -3.314) 3.678 4.794 ( -0.235 0.000 -6.861) 6.865 4.853 ( -2.323 0.000 -6.570) 6.969 4.985 ( 1.738 0.000 -1.338) 2.193 4.996 ( 1.255 0.000 -1.058) 1.642 5.368 ( -5.127 0.000 6.426) 8.221 5.501 ( 1.205 0.000 3.476) 3.678 5.572 ( -5.330 0.000 2.242) 5.782 5.660 ( -3.854 0.000 -6.790) 7.807 5.916 ( 0.585 0.000 2.975) 3.032 5.979 ( 1.087 0.000 1.454) 1.815 6.009 ( 0.125 0.000 -1.204) 1.210 6.034 ( 0.610 0.000 -1.290) 1.427 6.303 ( 0.476 0.000 8.994) 9.007 6.478 ( 1.734 0.000 6.613) 6.836 6.530 ( -0.425 0.000 0.035) 0.426 6.637 ( 2.006 0.000 -1.095) 2.285 7.800 ( -2.080 0.000 4.454) 4.916 7.876 ( -1.433 0.000 6.102) 6.268 7.925 ( -1.110 0.000 -1.580) 1.931 8.092 ( -2.122 0.000 -3.887) 4.428 8.464 ( -3.335 0.000 4.662) 5.732 8.573 ( -4.900 0.000 2.464) 5.485 8.706 ( 0.482 0.000 2.941) 2.980 9.030 ( -7.325 0.000 -10.729) 12.991 9.410 ( -0.020 0.000 -1.208) 1.209 9.619 ( 8.407 0.000 -11.744) 14.443 9.835 ( 1.967 0.000 8.398) 8.625 10.221 ( 2.821 0.000 -10.078) 10.465 10.357 ( -3.205 0.000 9.331) 9.866 10.581 ( -7.291 0.000 -1.485) 7.441 10.703 ( -2.970 0.000 0.258) 2.982 10.819 ( -6.684 0.000 -5.225) 8.483 ======================= Grid point 83 (33/50) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 4.691 0.000 8.097) 9.358 1.150 ( 1.335 0.000 6.408) 6.546 1.238 ( 4.124 0.000 3.428) 5.363 1.242 ( 7.695 0.000 3.975) 8.661 1.367 ( 2.660 0.000 -2.329) 3.535 1.520 ( -4.894 0.000 0.183) 4.897 1.595 ( -2.971 0.000 2.173) 3.681 1.644 ( -4.027 0.000 5.716) 6.992 1.817 ( -5.948 0.000 -6.255) 8.632 1.995 ( 1.370 0.000 -4.370) 4.580 2.044 ( -1.972 0.000 -1.765) 2.646 2.113 ( -1.327 0.000 -7.469) 7.586 2.231 ( -4.121 0.000 -0.404) 4.141 2.286 ( -0.526 0.000 4.221) 4.253 2.406 ( -5.812 0.000 7.019) 9.113 2.462 ( -1.703 0.000 4.702) 5.001 2.490 ( 1.092 0.000 9.719) 9.780 2.545 ( -5.270 0.000 -0.834) 5.336 2.716 ( 2.604 0.000 -6.866) 7.343 2.769 ( 1.778 0.000 -0.724) 1.920 2.770 ( -3.078 0.000 0.928) 3.215 2.899 ( -7.257 0.000 -10.854) 13.056 2.970 ( -4.187 0.000 4.712) 6.303 3.113 ( 2.567 0.000 7.985) 8.387 3.117 ( -4.590 0.000 -0.387) 4.607 3.298 ( -2.039 0.000 2.354) 3.114 3.311 ( 8.771 0.000 7.428) 11.494 3.526 ( 2.395 0.000 -7.839) 8.196 3.670 ( 8.811 0.000 7.834) 11.790 3.718 ( 0.268 0.000 -6.225) 6.231 3.795 ( 8.960 0.000 -2.951) 9.433 3.943 ( 6.771 0.000 -8.256) 10.678 4.110 ( -1.198 0.000 5.647) 5.773 4.183 ( -4.529 0.000 5.649) 7.240 4.233 ( 10.614 0.000 -0.628) 10.632 4.352 ( -2.664 0.000 -1.576) 3.095 4.364 ( 2.412 0.000 -1.102) 2.652 4.506 ( 5.446 0.000 -2.412) 5.956 4.617 ( 1.898 0.000 -3.999) 4.427 4.666 ( -0.889 0.000 -1.088) 1.405 4.813 ( -1.435 0.000 -5.892) 6.065 4.814 ( 2.813 0.000 -6.580) 7.156 5.009 ( -0.232 0.000 -0.213) 0.315 5.017 ( 1.056 0.000 -1.974) 2.239 5.263 ( -4.474 0.000 4.848) 6.597 5.422 ( -8.959 0.000 5.885) 10.719 5.499 ( -1.436 0.000 0.916) 1.703 5.553 ( -6.585 0.000 -7.537) 10.008 5.935 ( 1.115 0.000 2.395) 2.642 5.990 ( -0.045 0.000 1.685) 1.686 6.017 ( 0.541 0.000 -1.340) 1.445 6.043 ( 0.216 0.000 -1.180) 1.200 6.327 ( 1.859 0.000 9.118) 9.306 6.503 ( 0.321 0.000 5.397) 5.406 6.537 ( 1.164 0.000 1.211) 1.680 6.668 ( 0.838 0.000 -2.887) 3.006 7.754 ( -2.038 0.000 4.612) 5.042 7.838 ( -2.281 0.000 4.437) 4.988 7.904 ( -0.714 0.000 -1.698) 1.842 8.036 ( -3.180 0.000 -5.220) 6.112 8.409 ( -1.699 0.000 1.445) 2.230 8.485 ( -3.103 0.000 0.567) 3.154 8.668 ( -4.196 0.000 2.717) 4.998 8.847 ( -9.765 0.000 -1.128) 9.830 9.458 ( 4.911 0.000 2.620) 5.566 9.830 ( 11.536 0.000 -14.745) 18.721 9.857 ( -0.204 0.000 8.647) 8.649 10.274 ( 2.005 0.000 -10.490) 10.680 10.284 ( -3.394 0.000 7.085) 7.856 10.435 ( -6.592 0.000 -2.877) 7.193 10.594 ( -7.214 0.000 -1.031) 7.288 10.643 ( -10.062 0.000 -2.231) 10.306 ======================= Grid point 84 (34/50) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 6.004 0.000 6.789) 9.063 1.182 ( 2.439 0.000 3.911) 4.609 1.285 ( -0.137 0.000 3.035) 3.038 1.341 ( 0.538 0.000 4.964) 4.993 1.481 ( 0.774 0.000 -3.112) 3.207 1.483 ( 7.557 0.000 -6.458) 9.940 1.594 ( 2.920 0.000 0.779) 3.022 1.610 ( -1.407 0.000 -5.574) 5.749 1.710 ( -1.040 0.000 -5.178) 5.281 1.909 ( -7.141 0.000 -5.316) 8.902 1.960 ( -5.919 0.000 -12.360) 13.704 2.017 ( -8.373 0.000 -8.622) 12.019 2.234 ( 2.332 0.000 8.746) 9.052 2.280 ( -0.208 0.000 7.028) 7.031 2.313 ( -2.361 0.000 8.826) 9.136 2.379 ( -5.328 0.000 6.931) 8.742 2.516 ( 1.677 0.000 -3.701) 4.063 2.536 ( 3.061 0.000 7.346) 7.958 2.677 ( -3.793 0.000 3.118) 4.910 2.698 ( -6.198 0.000 -4.694) 7.775 2.782 ( 1.920 0.000 -5.850) 6.157 2.874 ( 2.784 0.000 -4.118) 4.970 2.883 ( -3.944 0.000 1.275) 4.145 3.026 ( -4.326 0.000 -1.076) 4.458 3.164 ( 2.389 0.000 6.786) 7.194 3.254 ( -2.208 0.000 4.063) 4.624 3.510 ( 9.292 0.000 3.422) 9.902 3.579 ( 2.703 0.000 -9.346) 9.729 3.724 ( 1.245 0.000 -3.383) 3.605 3.828 ( 7.019 0.000 5.756) 9.077 4.008 ( 8.370 0.000 0.785) 8.407 4.041 ( -9.115 0.000 6.941) 11.456 4.067 ( -0.541 0.000 4.907) 4.937 4.084 ( 7.265 0.000 -4.385) 8.485 4.309 ( -2.430 0.000 -1.335) 2.772 4.319 ( -2.059 0.000 -2.264) 3.060 4.519 ( 11.999 0.000 2.863) 12.336 4.568 ( 1.195 0.000 0.478) 1.287 4.622 ( -1.166 0.000 0.414) 1.238 4.680 ( 2.539 0.000 -0.063) 2.540 4.791 ( -1.232 0.000 -5.167) 5.312 4.889 ( 3.720 0.000 -2.346) 4.398 4.966 ( -5.237 0.000 4.913) 7.181 5.010 ( -1.858 0.000 -0.079) 1.860 5.238 ( 2.640 0.000 -3.294) 4.221 5.258 ( -5.266 0.000 3.053) 6.087 5.403 ( -7.950 0.000 -7.748) 11.102 5.441 ( -4.290 0.000 -2.467) 4.949 5.956 ( 0.877 0.000 2.174) 2.345 5.982 ( -0.557 0.000 2.039) 2.114 6.028 ( 0.550 0.000 -1.329) 1.438 6.043 ( -0.170 0.000 -1.246) 1.257 6.374 ( 2.729 0.000 8.369) 8.803 6.485 ( -1.986 0.000 5.931) 6.254 6.574 ( 2.408 0.000 0.373) 2.436 6.665 ( -1.184 0.000 -3.011) 3.235 7.730 ( -0.168 0.000 4.289) 4.292 7.789 ( -2.413 0.000 3.755) 4.464 7.904 ( 0.686 0.000 -2.632) 2.720 7.975 ( -2.701 0.000 -5.516) 6.142 8.402 ( 1.097 0.000 -0.144) 1.107 8.464 ( 1.193 0.000 0.028) 1.193 8.560 ( -5.830 0.000 1.507) 6.021 8.664 ( -8.072 0.000 1.367) 8.187 9.587 ( 7.225 0.000 5.449) 9.049 9.821 ( -3.283 0.000 8.474) 9.088 10.056 ( 10.648 0.000 -14.379) 17.892 10.244 ( -0.111 0.000 5.254) 5.255 10.295 ( 0.133 0.000 -10.808) 10.809 10.333 ( -3.322 0.000 -3.605) 4.903 10.434 ( -8.317 0.000 -3.291) 8.944 10.442 ( -9.250 0.000 1.066) 9.311 ======================= Grid point 85 (35/50) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -3.193 0.000 2.131) 3.839 1.244 ( 3.193 0.000 2.131) 3.839 1.260 ( -6.854 0.000 5.314) 8.673 1.260 ( 6.854 0.000 5.314) 8.673 1.536 ( -3.906 0.000 -8.192) 9.076 1.536 ( 3.906 0.000 -8.192) 9.076 1.619 ( -4.020 0.000 -2.897) 4.955 1.619 ( 4.020 0.000 -2.897) 4.955 1.825 ( -9.284 0.000 -4.871) 10.484 1.825 ( 9.284 0.000 -4.871) 10.484 1.843 ( -3.358 0.000 -10.442) 10.969 1.843 ( 3.358 0.000 -10.442) 10.969 2.286 ( -0.809 0.000 8.159) 8.199 2.286 ( 0.809 0.000 8.159) 8.199 2.288 ( -3.407 0.000 8.513) 9.170 2.288 ( 3.407 0.000 8.513) 9.170 2.586 ( -4.828 0.000 -4.191) 6.393 2.586 ( 4.828 0.000 -4.191) 6.393 2.604 ( -3.535 0.000 5.318) 6.386 2.604 ( 3.535 0.000 5.318) 6.386 2.821 ( -2.275 0.000 -2.764) 3.580 2.821 ( 2.275 0.000 -2.764) 3.580 2.943 ( -3.848 0.000 -2.302) 4.484 2.943 ( 3.848 0.000 -2.302) 4.484 3.210 ( -2.236 0.000 5.475) 5.914 3.210 ( 2.236 0.000 5.475) 5.914 3.608 ( -1.059 0.000 -8.994) 9.056 3.608 ( 1.059 0.000 -8.994) 9.056 3.841 ( -9.842 0.000 7.656) 12.469 3.841 ( 9.843 0.000 7.656) 12.469 3.956 ( -5.549 0.000 5.057) 7.508 3.956 ( 5.549 0.000 5.057) 7.508 4.221 ( -7.409 0.000 -1.324) 7.527 4.221 ( 7.409 0.000 -1.324) 7.527 4.224 ( -6.070 0.000 -2.446) 6.544 4.224 ( 6.070 0.000 -2.446) 6.544 4.589 ( -1.478 0.000 2.141) 2.602 4.589 ( 1.478 0.000 2.141) 2.602 4.724 ( -4.412 0.000 -1.227) 4.579 4.724 ( 4.412 0.000 -1.227) 4.579 4.796 ( -8.408 0.000 7.234) 11.092 4.796 ( 8.408 0.000 7.234) 11.092 4.957 ( -3.098 0.000 0.486) 3.136 4.957 ( 3.098 0.000 0.486) 3.136 5.263 ( -4.894 0.000 -5.220) 7.156 5.263 ( 4.894 0.000 -5.220) 7.156 5.335 ( -5.802 0.000 -5.597) 8.062 5.335 ( 5.802 0.000 -5.597) 8.062 5.971 ( -0.621 0.000 2.138) 2.226 5.971 ( 0.621 0.000 2.138) 2.226 6.038 ( -0.377 0.000 -1.298) 1.352 6.038 ( 0.377 0.000 -1.298) 1.352 6.433 ( -2.958 0.000 7.203) 7.786 6.433 ( 2.958 0.000 7.203) 7.786 6.626 ( -2.478 0.000 -1.575) 2.936 6.626 ( 2.478 0.000 -1.574) 2.936 7.746 ( -1.645 0.000 3.907) 4.239 7.746 ( 1.645 0.000 3.907) 4.239 7.929 ( -1.799 0.000 -4.269) 4.633 7.929 ( 1.799 0.000 -4.269) 4.633 8.456 ( -4.125 0.000 0.159) 4.128 8.456 ( 4.125 0.000 0.159) 4.128 8.530 ( -5.136 0.000 0.656) 5.178 8.530 ( 5.136 0.000 0.656) 5.178 9.726 ( -6.090 0.000 7.253) 9.471 9.726 ( 6.090 0.000 7.253) 9.471 10.250 ( -8.040 0.000 -15.066) 17.077 10.250 ( 8.040 0.000 -15.066) 17.077 10.293 ( -5.112 0.000 3.636) 6.273 10.293 ( 5.112 0.000 3.636) 6.273 10.304 ( -0.872 0.000 -1.409) 1.657 10.304 ( 0.872 0.000 -1.409) 1.657 ======================= Grid point 90 (36/50) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.000 -1.391 7.408) 7.538 0.908 ( 0.000 -3.853 10.487) 11.172 1.121 ( 0.000 2.119 -2.458) 3.246 1.153 ( 0.000 0.224 2.559) 2.569 1.559 ( 0.000 5.320 12.171) 13.283 1.659 ( 0.000 -2.307 11.814) 12.037 1.790 ( 0.000 -0.817 2.091) 2.245 1.796 ( 0.000 -0.374 5.645) 5.657 1.900 ( 0.000 -0.189 0.468) 0.505 1.921 ( 0.000 -1.862 -4.120) 4.522 1.973 ( 0.000 5.045 1.535) 5.274 2.063 ( 0.000 -0.857 -0.652) 1.076 2.353 ( 0.000 1.110 -0.324) 1.156 2.384 ( 0.000 0.394 -0.119) 0.412 2.417 ( 0.000 -1.693 -0.778) 1.863 2.502 ( 0.000 -9.568 -1.492) 9.683 2.584 ( 0.000 9.999 4.589) 11.002 2.707 ( 0.000 12.015 3.854) 12.618 2.759 ( 0.000 0.696 2.672) 2.761 2.762 ( 0.000 3.825 4.178) 5.664 2.820 ( 0.000 -6.011 1.392) 6.170 2.941 ( 0.000 -1.039 2.954) 3.131 2.961 ( 0.000 -5.344 3.865) 6.595 3.010 ( 0.000 -13.160 7.572) 15.183 3.145 ( 0.000 7.695 5.913) 9.705 3.229 ( 0.000 0.359 -1.725) 1.762 3.452 ( 0.000 -1.280 -4.364) 4.548 3.453 ( 0.000 -2.347 -2.688) 3.568 3.607 ( 0.000 2.381 -6.313) 6.747 3.639 ( 0.000 -1.071 -4.128) 4.265 3.666 ( 0.000 2.579 -10.104) 10.428 3.710 ( 0.000 -1.841 -11.242) 11.392 3.893 ( 0.000 -0.229 -1.129) 1.152 3.948 ( 0.000 -6.724 6.077) 9.063 4.246 ( 0.000 -0.657 -2.080) 2.181 4.250 ( 0.000 0.091 -11.355) 11.355 4.476 ( 0.000 7.405 -2.258) 7.741 4.524 ( 0.000 4.079 -5.105) 6.535 4.531 ( 0.000 -1.009 -1.952) 2.197 4.646 ( 0.000 -5.512 -2.354) 5.994 4.776 ( 0.000 3.844 2.826) 4.771 4.912 ( 0.000 -5.505 3.308) 6.422 4.994 ( 0.000 4.522 -7.598) 8.842 5.014 ( 0.000 2.175 -4.146) 4.682 5.451 ( 0.000 0.062 4.098) 4.098 5.457 ( 0.000 -0.056 4.332) 4.333 5.626 ( 0.000 0.644 -1.572) 1.699 5.668 ( 0.000 -2.585 -5.232) 5.836 5.920 ( 0.000 0.722 3.179) 3.260 5.944 ( 0.000 -1.283 2.296) 2.630 6.013 ( 0.000 0.274 -1.063) 1.097 6.021 ( 0.000 -0.365 -1.455) 1.500 6.339 ( 0.000 3.162 8.277) 8.861 6.416 ( 0.000 -3.324 8.106) 8.762 6.557 ( 0.000 1.378 -1.284) 1.884 6.591 ( 0.000 -1.474 0.334) 1.511 7.835 ( 0.000 1.216 4.822) 4.973 7.870 ( 0.000 -1.682 6.348) 6.567 7.985 ( 0.000 3.777 -2.206) 4.374 8.072 ( 0.000 -3.579 -2.935) 4.629 8.520 ( 0.000 1.047 6.877) 6.956 8.563 ( 0.000 -3.041 5.265) 6.080 8.813 ( 0.000 8.346 -2.442) 8.696 9.005 ( 0.000 -8.215 -13.263) 15.601 9.511 ( 0.000 7.653 -1.035) 7.723 9.663 ( 0.000 11.009 -5.506) 12.309 9.702 ( 0.000 -8.497 5.091) 9.905 9.946 ( 0.000 -14.160 -3.583) 14.606 10.560 ( 0.000 7.471 3.390) 8.204 10.670 ( 0.000 -3.193 3.579) 4.796 10.755 ( 0.000 5.184 -5.160) 7.314 10.856 ( 0.000 -3.232 -6.446) 7.211 ======================= Grid point 91 (37/50) ======================= q-point: ( 0.12 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 3.012 -2.006 8.787) 9.503 1.004 ( 7.097 -2.752 8.334) 11.287 1.139 ( 2.154 1.528 -0.663) 2.723 1.204 ( 4.366 0.851 2.203) 4.964 1.446 ( -6.359 2.835 7.378) 10.145 1.643 ( -7.527 -0.684 2.862) 8.081 1.672 ( -3.860 -0.926 7.223) 8.242 1.794 ( -6.344 1.366 7.553) 9.958 1.864 ( -1.047 -0.747 -1.388) 1.892 1.949 ( 3.431 2.726 0.043) 4.383 1.994 ( 2.457 -1.697 -0.907) 3.121 2.108 ( 1.771 -0.452 -3.754) 4.176 2.323 ( -2.106 1.621 0.300) 2.674 2.393 ( 0.538 -2.875 3.146) 4.296 2.412 ( -1.695 2.795 -1.205) 3.484 2.494 ( 0.920 -0.372 0.130) 1.001 2.590 ( -1.626 0.625 2.882) 3.368 2.629 ( -5.412 7.676 4.784) 10.541 2.690 ( -2.932 0.819 -2.958) 4.245 2.757 ( -2.419 1.258 0.801) 2.842 2.803 ( -3.856 -10.257 -2.199) 11.176 2.904 ( 2.924 0.018 10.807) 11.195 3.009 ( -1.403 -3.575 3.457) 5.168 3.091 ( 3.780 -1.212 2.864) 4.895 3.139 ( 0.009 4.067 0.794) 4.144 3.236 ( 0.688 -1.976 -0.031) 2.093 3.351 ( -5.175 0.837 -1.298) 5.400 3.487 ( 4.794 -1.729 3.503) 6.184 3.565 ( -1.688 2.851 -3.464) 4.793 3.687 ( 6.034 0.192 -9.116) 10.934 3.731 ( 3.830 1.656 -5.325) 6.765 3.795 ( 4.673 -0.338 -8.132) 9.385 3.898 ( -0.234 -8.509 6.330) 10.608 4.037 ( 7.762 0.550 -4.009) 8.754 4.225 ( 0.203 -2.971 -4.303) 5.233 4.353 ( 7.422 0.488 -7.686) 10.696 4.444 ( -2.366 2.779 -1.492) 3.943 4.487 ( -0.805 6.608 0.109) 6.658 4.601 ( 2.726 0.767 -6.044) 6.675 4.638 ( -0.138 -4.033 -1.970) 4.490 4.769 ( -0.654 3.207 1.415) 3.566 4.916 ( 0.373 -3.720 2.405) 4.445 4.974 ( -1.592 3.244 -6.340) 7.298 5.013 ( -0.253 0.659 -3.555) 3.624 5.368 ( -5.162 -0.019 4.573) 6.896 5.496 ( 0.614 -0.243 3.740) 3.798 5.580 ( -4.286 1.066 0.404) 4.435 5.629 ( -3.709 -2.366 -5.804) 7.283 5.920 ( 0.462 0.258 2.738) 2.788 5.963 ( 1.125 -0.911 2.252) 2.677 6.010 ( 0.075 0.020 -1.306) 1.308 6.034 ( 0.790 -0.043 -1.319) 1.538 6.329 ( -0.219 1.716 9.565) 9.720 6.450 ( 2.340 -1.840 6.109) 6.795 6.538 ( -0.520 0.411 0.900) 1.118 6.631 ( 2.551 -0.321 -2.159) 3.357 7.805 ( -2.440 0.392 5.176) 5.736 7.864 ( -0.840 -0.722 5.251) 5.367 7.966 ( -1.690 3.203 -1.869) 4.075 8.052 ( -1.802 -3.173 -3.787) 5.259 8.457 ( -3.460 -0.335 3.599) 5.004 8.595 ( -0.562 1.056 6.157) 6.272 8.691 ( -6.882 -0.484 -1.641) 7.091 9.036 ( -1.898 -0.069 -8.326) 8.539 9.476 ( -1.451 4.536 1.205) 4.913 9.673 ( 3.783 4.530 -7.664) 9.673 9.766 ( 4.437 -4.699 4.187) 7.700 10.017 ( 5.102 -9.614 -4.477) 11.769 10.511 ( -4.466 5.924 1.862) 7.649 10.601 ( -7.015 1.582 0.550) 7.212 10.667 ( -6.055 -2.765 -0.745) 6.698 10.835 ( -3.473 0.829 -6.090) 7.059 ======================= Grid point 92 (38/50) ======================= q-point: ( 0.25 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 5.981 -1.089 7.780) 9.873 1.153 ( 6.502 -2.104 7.679) 10.280 1.195 ( 2.599 1.948 2.278) 3.967 1.302 ( 4.618 1.080 2.635) 5.426 1.380 ( 0.849 1.232 -0.806) 1.699 1.505 ( -5.357 -0.969 3.654) 6.556 1.559 ( -4.864 -1.554 2.593) 5.727 1.703 ( -2.024 2.721 2.247) 4.068 1.768 ( -7.331 -3.176 -11.635) 14.114 1.980 ( -2.299 -1.363 1.224) 2.940 2.049 ( 2.058 1.512 -0.250) 2.566 2.117 ( -1.081 1.057 -2.845) 3.222 2.298 ( -1.238 1.177 0.087) 1.710 2.315 ( -3.439 2.663 1.824) 4.716 2.450 ( 1.297 -0.510 1.225) 1.856 2.494 ( -5.065 1.452 3.408) 6.275 2.502 ( -5.558 6.878 3.416) 9.480 2.523 ( 0.519 0.374 3.020) 3.087 2.667 ( -0.798 -3.526 -3.756) 5.213 2.704 ( -3.420 -5.741 -1.956) 6.962 2.760 ( 0.825 -6.072 -2.719) 6.704 2.903 ( -4.689 7.998 2.486) 9.599 2.980 ( 0.295 -4.372 9.359) 10.334 3.063 ( -3.534 -3.385 -1.418) 5.095 3.123 ( -1.094 4.154 -2.396) 4.918 3.241 ( -0.409 -2.851 2.133) 3.584 3.410 ( 8.029 3.723 5.243) 10.287 3.542 ( 0.387 0.425 -6.054) 6.081 3.650 ( 8.964 -0.883 9.892) 13.379 3.760 ( 1.048 2.262 -5.734) 6.252 3.829 ( 5.674 3.535 -5.305) 8.534 3.890 ( 0.825 -6.816 8.014) 10.553 3.934 ( 7.248 -3.422 -7.862) 11.228 4.198 ( 7.500 -3.298 -1.057) 8.261 4.246 ( 2.761 -0.244 -5.684) 6.324 4.393 ( -2.907 5.537 3.257) 7.051 4.460 ( -0.208 2.077 -0.166) 2.094 4.527 ( 5.963 2.810 -3.049) 7.263 4.606 ( -0.311 -2.562 -0.118) 2.583 4.663 ( 0.940 0.412 -5.137) 5.239 4.765 ( 0.681 0.717 -2.477) 2.667 4.913 ( -0.712 3.542 -2.570) 4.434 4.956 ( 0.068 -2.854 -0.206) 2.862 5.004 ( -0.681 -1.822 -3.577) 4.071 5.262 ( -4.534 -0.037 3.170) 5.532 5.425 ( -7.820 0.164 6.101) 9.920 5.506 ( -3.325 0.571 -2.310) 4.089 5.532 ( -5.000 -1.451 -4.723) 7.029 5.938 ( 1.087 0.167 2.234) 2.490 5.976 ( 0.181 -0.742 2.317) 2.439 6.017 ( 0.592 0.033 -1.373) 1.495 6.045 ( 0.258 0.061 -1.389) 1.414 6.341 ( 1.413 0.878 9.692) 9.834 6.480 ( 0.487 -1.135 5.183) 5.328 6.550 ( 1.500 0.507 1.347) 2.078 6.671 ( 1.183 0.181 -3.644) 3.836 7.756 ( -2.079 0.109 4.831) 5.260 7.834 ( -2.023 -0.176 4.072) 4.550 7.929 ( -1.544 1.915 -1.665) 2.970 8.007 ( -2.488 -2.118 -5.320) 6.243 8.406 ( -1.446 -0.164 0.936) 1.730 8.513 ( -4.399 2.062 0.133) 4.861 8.613 ( -3.342 -3.139 5.458) 7.128 8.901 ( -9.724 2.551 -2.774) 10.429 9.503 ( 4.113 2.713 4.148) 6.441 9.815 ( 6.451 0.089 -4.441) 7.833 9.841 ( 4.807 -1.539 -2.293) 5.544 10.103 ( 3.082 -6.440 -4.529) 8.455 10.403 ( -5.627 3.018 -0.218) 6.389 10.444 ( -6.956 0.896 -3.447) 7.815 10.535 ( -7.177 -2.317 3.850) 8.468 10.715 ( -7.821 2.684 -5.740) 10.066 ======================= Grid point 93 (39/50) ======================= q-point: ( 0.38 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 5.931 -0.648 4.128) 7.255 1.213 ( 1.008 1.998 5.591) 6.022 1.245 ( 1.138 -0.787 3.389) 3.660 1.353 ( -0.952 0.329 6.279) 6.359 1.435 ( 0.106 -2.958 -3.201) 4.360 1.462 ( 4.451 -1.284 -5.825) 7.443 1.556 ( 3.845 -2.091 1.224) 4.545 1.625 ( -4.055 -0.817 -13.156) 13.791 1.725 ( 3.200 2.299 -3.873) 5.525 1.885 ( -6.056 -1.407 1.164) 6.326 2.003 ( -5.780 3.023 -10.420) 12.293 2.049 ( -6.012 1.577 -5.665) 8.410 2.263 ( -0.717 1.435 2.090) 2.634 2.288 ( -0.906 0.655 5.491) 5.604 2.401 ( -3.098 1.502 10.263) 10.825 2.404 ( -2.821 5.102 8.007) 9.905 2.474 ( 1.498 -2.544 -3.223) 4.371 2.584 ( 2.582 3.525 5.704) 7.185 2.600 ( -2.554 -4.716 -5.153) 7.437 2.693 ( -0.047 -1.356 -3.586) 3.834 2.772 ( -0.014 -4.788 -1.703) 5.081 2.807 ( -3.787 6.527 2.122) 7.839 2.974 ( -0.665 -2.893 4.920) 5.746 2.996 ( -2.558 -2.959 -3.795) 5.450 3.135 ( 1.774 1.877 3.675) 4.492 3.218 ( -1.736 -1.973 4.602) 5.300 3.548 ( 3.756 1.830 -3.337) 5.347 3.581 ( 3.349 0.196 -5.732) 6.642 3.755 ( 2.108 2.773 0.764) 3.566 3.841 ( 6.308 -2.612 5.620) 8.843 3.883 ( -0.069 -3.833 7.871) 8.755 3.932 ( 3.827 -0.868 -4.260) 5.792 4.065 ( 4.312 -3.433 -5.252) 7.613 4.278 ( -1.605 8.393 1.506) 8.676 4.308 ( 0.449 4.449 1.996) 4.896 4.409 ( 6.829 -0.507 4.070) 7.966 4.452 ( 1.442 -2.048 -2.656) 3.651 4.575 ( -0.161 -2.573 0.499) 2.626 4.633 ( 2.410 2.693 3.249) 4.859 4.675 ( 1.435 -0.812 -1.053) 1.957 4.777 ( -0.678 -0.269 -4.657) 4.713 4.916 ( 0.957 1.842 -1.385) 2.495 4.930 ( -4.232 -2.178 4.507) 6.555 4.981 ( -1.746 -2.240 -1.745) 3.333 5.232 ( 2.331 -0.248 -3.316) 4.061 5.270 ( -5.395 0.558 3.367) 6.384 5.386 ( -6.744 -0.807 -7.676) 10.249 5.452 ( -4.569 0.444 -2.499) 5.227 5.957 ( 0.767 0.085 2.089) 2.227 5.975 ( -0.250 -0.427 2.316) 2.368 6.030 ( 0.594 0.094 -1.405) 1.528 6.045 ( -0.167 0.095 -1.445) 1.458 6.380 ( 2.304 0.351 8.785) 9.088 6.471 ( -1.401 -0.737 6.046) 6.250 6.588 ( 2.267 0.692 0.185) 2.378 6.673 ( -0.999 0.477 -3.543) 3.712 7.732 ( -0.194 0.083 4.288) 4.293 7.789 ( -2.349 -0.014 3.639) 4.331 7.913 ( 0.030 0.729 -2.547) 2.649 7.960 ( -2.004 -0.969 -5.648) 6.071 8.399 ( 0.768 -0.163 -0.000) 0.785 8.476 ( 0.956 0.880 -0.049) 1.301 8.528 ( -4.594 -1.648 3.799) 6.185 8.703 ( -9.131 1.848 -0.502) 9.330 9.619 ( 6.630 1.836 5.585) 8.861 9.824 ( -2.165 0.520 5.215) 5.670 10.008 ( 7.613 -2.559 -9.241) 12.243 10.139 ( 0.594 -5.572 -4.342) 7.089 10.312 ( -3.065 0.478 0.151) 3.106 10.355 ( -1.429 1.562 -5.905) 6.273 10.393 ( -6.195 -0.470 3.666) 7.214 10.548 ( -8.182 3.336 -7.107) 11.339 ======================= Grid point 94 (40/50) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -2.424 -1.733 1.602) 3.382 1.210 ( 2.424 -1.733 1.602) 3.382 1.280 ( -4.184 1.281 5.341) 6.904 1.280 ( 4.184 1.281 5.341) 6.904 1.473 ( -2.150 -3.253 -8.514) 9.364 1.473 ( 2.150 -3.253 -8.514) 9.364 1.629 ( -1.653 0.135 -2.234) 2.782 1.629 ( 1.653 0.136 -2.234) 2.782 1.791 ( -2.777 -0.785 -5.659) 6.352 1.791 ( 2.777 -0.785 -5.659) 6.352 1.933 ( -2.678 3.951 -7.608) 8.981 1.933 ( 2.678 3.951 -7.608) 8.981 2.266 ( -0.920 0.111 4.386) 4.482 2.266 ( 0.920 0.111 4.386) 4.482 2.374 ( -0.297 3.849 10.887) 11.551 2.374 ( 0.297 3.849 10.887) 11.551 2.524 ( -3.215 -3.806 -2.557) 5.600 2.524 ( 3.215 -3.806 -2.557) 5.600 2.663 ( -3.034 3.222 -0.342) 4.439 2.663 ( 3.034 3.222 -0.342) 4.439 2.768 ( -0.232 -0.389 0.965) 1.066 2.768 ( 0.232 -0.389 0.965) 1.066 2.969 ( -0.375 -2.439 -1.887) 3.107 2.969 ( 0.375 -2.439 -1.887) 3.107 3.177 ( -2.209 -0.601 5.876) 6.306 3.177 ( 2.209 -0.601 5.876) 6.306 3.598 ( -1.486 -0.540 -7.218) 7.389 3.598 ( 1.486 -0.540 -7.218) 7.389 3.821 ( -3.604 1.134 3.049) 4.855 3.821 ( 3.604 1.134 3.049) 4.855 3.966 ( -1.798 -4.418 1.691) 5.061 3.966 ( 1.798 -4.418 1.691) 5.061 4.146 ( -6.033 2.872 3.188) 7.403 4.146 ( 6.033 2.872 3.188) 7.403 4.393 ( -3.458 5.941 -2.621) 7.357 4.393 ( 3.458 5.941 -2.621) 7.357 4.551 ( -2.471 -2.811 3.214) 4.933 4.551 ( 2.472 -2.811 3.214) 4.933 4.723 ( -4.477 -0.411 -3.604) 5.762 4.723 ( 4.477 -0.411 -3.604) 5.762 4.770 ( -9.269 -1.245 9.351) 13.225 4.770 ( 9.269 -1.245 9.351) 13.225 4.942 ( -1.700 -0.844 -0.088) 1.900 4.942 ( 1.700 -0.844 -0.088) 1.900 5.259 ( -3.288 -0.203 -4.623) 5.677 5.259 ( 3.288 -0.203 -4.623) 5.677 5.343 ( -5.506 0.382 -5.690) 7.927 5.343 ( 5.506 0.382 -5.690) 7.927 5.968 ( -0.398 -0.118 2.173) 2.213 5.968 ( 0.398 -0.118 2.173) 2.213 6.040 ( -0.379 0.112 -1.446) 1.499 6.040 ( 0.380 0.112 -1.446) 1.499 6.430 ( -2.461 -0.170 7.482) 7.878 6.430 ( 2.461 -0.170 7.482) 7.878 6.637 ( -2.366 0.618 -1.902) 3.098 6.637 ( 2.366 0.618 -1.902) 3.098 7.747 ( -1.602 0.039 3.857) 4.176 7.747 ( 1.602 0.039 3.857) 4.176 7.928 ( -1.243 -0.101 -4.303) 4.480 7.928 ( 1.243 -0.101 -4.303) 4.480 8.441 ( -3.354 -0.658 1.418) 3.701 8.441 ( 3.354 -0.658 1.418) 3.701 8.550 ( -5.789 0.990 -0.306) 5.881 8.550 ( 5.789 0.990 -0.306) 5.881 9.745 ( -5.463 1.276 5.699) 7.997 9.745 ( 5.463 1.276 5.699) 7.997 10.117 ( -3.163 -5.057 -5.351) 8.013 10.117 ( 3.163 -5.057 -5.351) 8.013 10.299 ( -2.139 0.125 2.829) 3.549 10.299 ( 2.139 0.125 2.829) 3.549 10.405 ( -5.438 3.253 -8.892) 10.919 10.405 ( 5.438 3.253 -8.892) 10.919 ======================= Grid point 108 (41/50) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 0.000 -4.137) 4.137 1.002 ( 0.000 0.000 4.137) 4.137 1.149 ( 0.000 0.000 -4.741) 4.741 1.149 ( 0.000 0.000 4.741) 4.741 1.776 ( 0.000 0.000 -10.914) 10.914 1.776 ( 0.000 0.000 10.914) 10.914 1.798 ( 0.000 0.000 -0.801) 0.801 1.798 ( 0.000 0.000 0.801) 0.801 1.905 ( 0.000 0.000 -1.723) 1.723 1.905 ( 0.000 0.000 1.723) 1.723 1.938 ( 0.000 0.000 -7.404) 7.404 1.938 ( 0.000 0.000 7.404) 7.404 2.429 ( 0.000 0.000 -1.747) 1.747 2.429 ( 0.000 0.000 1.747) 1.747 2.463 ( 0.000 0.000 -2.347) 2.347 2.463 ( 0.000 0.000 2.347) 2.347 2.500 ( 0.000 0.000 -7.126) 7.126 2.500 ( 0.000 0.000 7.126) 7.126 2.890 ( 0.000 0.000 -0.226) 0.226 2.890 ( 0.000 0.000 0.226) 0.226 2.921 ( 0.000 0.000 -8.324) 8.324 2.921 ( 0.000 0.000 8.324) 8.324 3.057 ( 0.000 0.000 -4.895) 4.895 3.057 ( 0.000 0.000 4.895) 4.895 3.322 ( 0.000 0.000 -13.280) 13.280 3.322 ( 0.000 0.000 13.280) 13.280 3.373 ( 0.000 0.000 -3.169) 3.169 3.373 ( 0.000 0.000 3.169) 3.169 3.506 ( 0.000 0.000 -1.859) 1.859 3.506 ( 0.000 0.000 1.859) 1.859 3.612 ( 0.000 0.000 -0.595) 0.595 3.612 ( 0.000 0.000 0.595) 0.595 3.957 ( 0.000 0.000 -10.129) 10.129 3.957 ( 0.000 0.000 10.129) 10.129 4.273 ( 0.000 0.000 -4.848) 4.848 4.273 ( 0.000 0.000 4.848) 4.848 4.343 ( 0.000 0.000 -3.983) 3.983 4.343 ( 0.000 0.000 3.983) 3.983 4.625 ( 0.000 0.000 -4.616) 4.616 4.625 ( 0.000 0.000 4.616) 4.616 4.768 ( 0.000 0.000 -3.298) 3.298 4.768 ( 0.000 0.000 3.298) 3.298 4.966 ( 0.000 0.000 -0.601) 0.601 4.966 ( 0.000 0.000 0.601) 0.601 5.562 ( 0.000 0.000 -6.636) 6.636 5.562 ( 0.000 0.000 6.636) 6.636 5.573 ( 0.000 0.000 -4.873) 4.873 5.573 ( 0.000 0.000 4.873) 4.873 5.979 ( 0.000 0.000 -2.988) 2.988 5.979 ( 0.000 0.000 2.988) 2.988 5.990 ( 0.000 0.000 -1.230) 1.230 5.990 ( 0.000 0.000 1.230) 1.230 6.453 ( 0.000 0.000 -6.475) 6.475 6.453 ( 0.000 0.000 6.475) 6.475 6.580 ( 0.000 0.000 -4.069) 4.069 6.580 ( 0.000 0.000 4.069) 4.069 7.894 ( 0.000 0.000 -2.955) 2.955 7.894 ( 0.000 0.000 2.955) 2.955 8.025 ( 0.000 0.000 -5.841) 5.841 8.025 ( 0.000 0.000 5.841) 5.841 8.689 ( 0.000 0.000 -1.228) 1.228 8.689 ( 0.000 0.000 1.228) 1.228 8.742 ( 0.000 0.000 -15.567) 15.567 8.742 ( 0.000 0.000 15.567) 15.567 9.421 ( 0.000 0.000 -3.154) 3.154 9.421 ( 0.000 0.000 3.154) 3.154 9.992 ( 0.000 0.000 -9.845) 9.845 9.992 ( 0.000 0.000 9.845) 9.845 10.573 ( 0.000 0.000 -7.694) 7.694 10.573 ( 0.000 0.000 7.694) 7.694 10.783 ( 0.000 0.000 -4.406) 4.406 10.783 ( 0.000 0.000 4.406) 4.406 ======================= Grid point 110 (42/50) ======================= q-point: ( 0.12 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 4.302 0.000 -4.205) 6.016 1.047 ( 4.302 0.000 4.205) 6.016 1.195 ( 4.108 0.000 -3.665) 5.505 1.195 ( 4.108 0.000 3.665) 5.505 1.598 ( -9.951 0.000 -8.261) 12.933 1.598 ( -9.951 0.000 8.261) 12.933 1.782 ( -6.881 0.000 -6.566) 9.511 1.782 ( -6.881 0.000 6.566) 9.511 1.891 ( 1.544 0.000 -1.169) 1.937 1.891 ( 1.544 0.000 1.169) 1.937 2.017 ( 2.406 0.000 -0.331) 2.429 2.017 ( 2.406 0.000 0.331) 2.429 2.338 ( -4.505 0.000 -1.763) 4.838 2.338 ( -4.505 0.000 1.763) 4.838 2.474 ( 1.577 0.000 -0.418) 1.631 2.474 ( 1.577 0.000 0.418) 1.631 2.603 ( 5.637 0.000 -5.769) 8.066 2.603 ( 5.637 0.000 5.769) 8.066 2.765 ( -8.824 0.000 -2.042) 9.057 2.765 ( -8.824 0.000 2.042) 9.057 2.844 ( -5.733 0.000 -6.564) 8.715 2.844 ( -5.733 0.000 6.564) 8.715 3.157 ( 2.983 0.000 -1.716) 3.441 3.157 ( 2.983 0.000 1.716) 3.441 3.252 ( -0.717 0.000 -7.352) 7.387 3.252 ( -0.717 0.000 7.352) 7.387 3.377 ( -1.434 0.000 -4.947) 5.151 3.377 ( -1.434 0.000 4.947) 5.151 3.588 ( 4.617 0.000 -4.026) 6.126 3.588 ( 4.617 0.000 4.026) 6.126 3.645 ( 5.475 0.000 -2.843) 6.169 3.645 ( 5.475 0.000 2.843) 6.169 4.070 ( 9.604 0.000 -9.815) 13.732 4.070 ( 9.604 0.000 9.815) 13.732 4.279 ( 0.505 0.000 -4.667) 4.694 4.279 ( 0.505 0.000 4.667) 4.694 4.342 ( -0.056 0.000 -2.737) 2.738 4.342 ( -0.056 0.000 2.737) 2.738 4.626 ( 0.284 0.000 -3.715) 3.726 4.626 ( 0.284 0.000 3.715) 3.726 4.749 ( -1.521 0.000 -2.697) 3.097 4.749 ( -1.521 0.000 2.697) 3.097 4.981 ( 1.220 0.000 -0.510) 1.322 4.981 ( 1.220 0.000 0.510) 1.322 5.506 ( -4.428 0.000 -7.410) 8.633 5.506 ( -4.428 0.000 7.410) 8.633 5.568 ( -1.573 0.000 -2.736) 3.156 5.568 ( -1.573 0.000 2.736) 3.156 5.973 ( 0.047 0.000 -2.524) 2.524 5.973 ( 0.047 0.000 2.524) 2.524 6.007 ( 0.967 0.000 -1.366) 1.673 6.007 ( 0.967 0.000 1.366) 1.673 6.464 ( 1.070 0.000 -6.412) 6.501 6.464 ( 1.070 0.000 6.412) 6.501 6.584 ( 0.343 0.000 -4.008) 4.023 6.584 ( 0.343 0.000 4.008) 4.023 7.878 ( -1.392 0.000 -3.284) 3.567 7.878 ( -1.392 0.000 3.284) 3.567 7.996 ( -2.664 0.000 -5.676) 6.270 7.996 ( -2.664 0.000 5.676) 6.270 8.565 ( -6.759 0.000 -3.566) 7.642 8.565 ( -6.759 0.000 3.566) 7.642 8.812 ( 1.191 0.000 -8.911) 8.990 8.812 ( 1.191 0.000 8.911) 8.991 9.449 ( 3.568 0.000 -5.300) 6.389 9.449 ( 3.568 0.000 5.300) 6.389 10.019 ( 2.122 0.000 -9.980) 10.203 10.019 ( 2.122 0.000 9.980) 10.203 10.509 ( -5.663 0.000 -5.822) 8.122 10.509 ( -5.663 0.000 5.822) 8.122 10.737 ( -4.561 0.000 -2.984) 5.450 10.737 ( -4.561 0.000 2.984) 5.450 ======================= Grid point 112 (43/50) ======================= q-point: ( 0.25 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 7.004 0.000 -4.453) 8.300 1.164 ( 7.004 0.000 4.453) 8.300 1.280 ( 2.623 0.000 -1.719) 3.136 1.280 ( 2.623 0.000 1.719) 3.136 1.433 ( -4.666 0.000 -8.712) 9.883 1.433 ( -4.666 0.000 8.712) 9.883 1.657 ( -4.986 0.000 -5.554) 7.463 1.657 ( -4.986 0.000 5.554) 7.463 1.833 ( -6.967 0.000 -11.331) 13.301 1.833 ( -6.967 0.000 11.331) 13.301 2.006 ( -2.943 0.000 -2.476) 3.846 2.006 ( -2.943 0.000 2.476) 3.846 2.321 ( 2.261 0.000 -2.853) 3.641 2.321 ( 2.261 0.000 2.853) 3.641 2.491 ( -0.275 0.000 -2.529) 2.544 2.491 ( -0.275 0.000 2.529) 2.544 2.589 ( -6.590 0.000 -4.344) 7.894 2.589 ( -6.590 0.000 4.344) 7.894 2.716 ( -4.159 0.000 -1.659) 4.478 2.716 ( -4.159 0.000 1.659) 4.478 2.721 ( 2.496 0.000 -3.105) 3.984 2.721 ( 2.496 0.000 3.105) 3.984 3.093 ( -5.526 0.000 -3.599) 6.594 3.093 ( -5.526 0.000 3.599) 6.594 3.326 ( 3.253 0.000 -10.914) 11.388 3.326 ( 3.253 0.000 10.914) 11.388 3.368 ( 1.094 0.000 -4.798) 4.921 3.368 ( 1.094 0.000 4.798) 4.921 3.667 ( 5.373 0.000 -5.301) 7.547 3.667 ( 5.373 0.000 5.301) 7.547 3.820 ( 9.743 0.000 -5.985) 11.435 3.820 ( 9.743 0.000 5.985) 11.435 4.214 ( -0.060 0.000 -5.561) 5.561 4.214 ( -0.060 0.000 5.561) 5.561 4.294 ( 0.588 0.000 -0.565) 0.816 4.294 ( 0.588 0.000 0.565) 0.816 4.392 ( 8.251 0.000 -5.796) 10.083 4.392 ( 8.251 0.000 5.796) 10.083 4.646 ( 1.988 0.000 -1.541) 2.515 4.646 ( 1.988 0.000 1.541) 2.515 4.724 ( -0.566 0.000 -0.794) 0.975 4.724 ( -0.566 0.000 0.794) 0.975 5.002 ( 0.621 0.000 -0.146) 0.638 5.002 ( 0.621 0.000 0.146) 0.638 5.392 ( -6.566 0.000 -7.610) 10.051 5.392 ( -6.566 0.000 7.610) 10.051 5.501 ( -5.149 0.000 -1.336) 5.319 5.501 ( -5.149 0.000 1.336) 5.319 5.982 ( 0.705 0.000 -2.171) 2.283 5.982 ( 0.705 0.000 2.171) 2.283 6.019 ( 0.191 0.000 -1.285) 1.299 6.019 ( 0.191 0.000 1.285) 1.299 6.492 ( 1.604 0.000 -6.307) 6.508 6.492 ( 1.604 0.000 6.307) 6.508 6.588 ( -0.097 0.000 -3.889) 3.890 6.588 ( -0.097 0.000 3.889) 3.890 7.847 ( -1.491 0.000 -4.223) 4.478 7.847 ( -1.491 0.000 4.223) 4.478 7.930 ( -3.424 0.000 -5.034) 6.088 7.930 ( -3.424 0.000 5.034) 6.088 8.459 ( -3.461 0.000 -2.658) 4.364 8.459 ( -3.461 0.000 2.658) 4.364 8.763 ( -5.398 0.000 -5.950) 8.034 8.763 ( -5.398 0.000 5.950) 8.034 9.577 ( 8.548 0.000 -9.637) 12.882 9.577 ( 8.548 0.000 9.637) 12.882 10.050 ( 0.502 0.000 -10.873) 10.884 10.050 ( 0.502 0.000 10.873) 10.884 10.385 ( -5.745 0.000 -3.205) 6.578 10.385 ( -5.745 0.000 3.205) 6.578 10.608 ( -7.779 0.000 -1.329) 7.892 10.608 ( -7.779 0.000 1.329) 7.892 ======================= Grid point 114 (44/50) ======================= q-point: ( 0.38 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -0.290 0.000 -1.763) 1.786 1.275 ( -0.290 0.000 1.763) 1.786 1.306 ( 6.025 0.000 -4.568) 7.561 1.306 ( 6.025 0.000 4.568) 7.561 1.417 ( -0.070 0.000 -7.544) 7.544 1.417 ( -0.070 0.000 7.544) 7.544 1.590 ( -3.283 0.000 -3.888) 5.088 1.590 ( -3.283 0.000 3.888) 5.088 1.694 ( -2.856 0.000 -6.912) 7.479 1.694 ( -2.856 0.000 6.912) 7.479 1.908 ( -6.599 0.000 -2.716) 7.136 1.908 ( -6.599 0.000 2.716) 7.136 2.377 ( 2.408 0.000 -1.408) 2.790 2.377 ( 2.408 0.000 1.408) 2.790 2.461 ( -2.720 0.000 -2.768) 3.881 2.461 ( -2.720 0.000 2.768) 3.881 2.506 ( -0.730 0.000 -0.902) 1.161 2.506 ( -0.730 0.000 0.902) 1.161 2.615 ( -4.102 0.000 -3.273) 5.248 2.615 ( -4.102 0.000 3.273) 5.248 2.803 ( 3.866 0.000 -4.078) 5.619 2.803 ( 3.866 0.000 4.078) 5.619 2.981 ( -5.286 0.000 -4.184) 6.741 2.981 ( -5.286 0.000 4.184) 6.741 3.362 ( 1.299 0.000 -11.973) 12.043 3.362 ( 1.299 0.000 11.973) 12.043 3.392 ( 0.385 0.000 -9.737) 9.745 3.392 ( 0.385 0.000 9.737) 9.745 3.812 ( 8.412 0.000 -7.488) 11.262 3.812 ( 8.412 0.000 7.488) 11.262 4.014 ( 9.022 0.000 -2.646) 9.402 4.014 ( 9.022 0.000 2.646) 9.402 4.133 ( -5.958 0.000 -0.118) 5.959 4.133 ( -5.958 0.000 0.118) 5.959 4.274 ( -2.590 0.000 -0.396) 2.620 4.274 ( -2.590 0.000 0.396) 2.620 4.567 ( 6.073 0.000 -0.140) 6.075 4.567 ( 6.073 0.000 0.140) 6.075 4.690 ( 0.045 0.000 -4.643) 4.643 4.690 ( 0.045 0.000 4.643) 4.643 4.773 ( 7.845 0.000 -8.498) 11.566 4.773 ( 7.845 0.000 8.498) 11.566 5.002 ( -0.804 0.000 -0.428) 0.911 5.002 ( -0.804 0.000 0.428) 0.911 5.264 ( -5.288 0.000 -5.183) 7.404 5.264 ( -5.288 0.000 5.183) 7.404 5.366 ( -7.861 0.000 -5.324) 9.494 5.366 ( -7.861 0.000 5.324) 9.494 5.997 ( 0.691 0.000 -1.870) 1.993 5.997 ( 0.691 0.000 1.870) 1.993 6.017 ( -0.321 0.000 -1.475) 1.509 6.017 ( -0.321 0.000 1.475) 1.509 6.524 ( 1.564 0.000 -5.971) 6.172 6.524 ( 1.564 0.000 5.971) 6.172 6.578 ( -0.919 0.000 -4.193) 4.292 6.578 ( -0.919 0.000 4.193) 4.292 7.827 ( -0.296 0.000 -5.043) 5.052 7.827 ( -0.296 0.000 5.043) 5.052 7.871 ( -2.358 0.000 -4.564) 5.137 7.871 ( -2.358 0.000 4.564) 5.137 8.434 ( 1.051 0.000 -2.452) 2.668 8.434 ( 1.051 0.000 2.452) 2.668 8.629 ( -7.155 0.000 -4.027) 8.210 8.629 ( -7.155 0.000 4.027) 8.210 9.762 ( 9.203 0.000 -12.512) 15.532 9.762 ( 9.203 0.000 12.512) 15.532 10.026 ( -3.020 0.000 -12.446) 12.807 10.026 ( -3.020 0.000 12.446) 12.807 10.307 ( -1.555 0.000 -1.354) 2.062 10.307 ( -1.555 0.000 1.354) 2.062 10.448 ( -7.503 0.000 -0.652) 7.532 10.448 ( -7.503 0.000 0.652) 7.532 ======================= Grid point 116 (45/50) ======================= q-point: (-0.50 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -3.423 0.000 -3.729) 5.062 1.314 ( 3.423 0.000 -3.729) 5.062 1.314 ( -3.423 0.000 3.729) 5.062 1.314 ( 3.423 0.000 3.729) 5.062 1.479 ( -5.940 0.000 -7.190) 9.327 1.479 ( 5.940 0.000 -7.190) 9.327 1.479 ( -5.940 0.000 7.190) 9.327 1.479 ( 5.940 0.000 7.190) 9.327 1.765 ( -6.777 0.000 -1.153) 6.874 1.765 ( -6.777 0.000 1.153) 6.874 1.765 ( 6.777 0.000 -1.153) 6.874 1.765 ( 6.777 0.000 1.153) 6.874 2.412 ( -1.717 0.000 -1.951) 2.599 2.412 ( 1.717 0.000 -1.951) 2.599 2.412 ( -1.717 0.000 1.951) 2.599 2.412 ( 1.717 0.000 1.951) 2.599 2.541 ( -3.205 0.000 -4.525) 5.545 2.541 ( 3.205 0.000 -4.525) 5.545 2.541 ( -3.205 0.000 4.525) 5.545 2.541 ( 3.205 0.000 4.525) 5.545 2.884 ( -4.353 0.000 -4.274) 6.100 2.884 ( 4.353 0.000 -4.274) 6.100 2.884 ( -4.353 0.000 4.274) 6.100 2.884 ( 4.353 0.000 4.274) 6.100 3.385 ( -0.865 0.000 -11.610) 11.642 3.385 ( 0.865 0.000 -11.610) 11.642 3.385 ( -0.865 0.000 11.610) 11.642 3.385 ( 0.865 0.000 11.610) 11.642 3.981 ( -7.950 0.000 -4.059) 8.926 3.981 ( 7.950 0.000 -4.059) 8.926 3.981 ( -7.950 0.000 4.059) 8.926 3.981 ( 7.950 0.000 4.059) 8.926 4.183 ( -6.433 0.000 -0.354) 6.443 4.183 ( -6.433 0.000 0.354) 6.443 4.183 ( 6.433 0.000 -0.354) 6.443 4.183 ( 6.433 0.000 0.354) 6.443 4.653 ( -3.206 0.000 -4.013) 5.137 4.653 ( 3.206 0.000 -4.013) 5.137 4.653 ( -3.206 0.000 4.013) 5.137 4.653 ( 3.206 0.000 4.013) 5.137 4.943 ( -6.173 0.000 -3.720) 7.207 4.943 ( 6.173 0.000 -3.720) 7.208 4.943 ( -6.173 0.000 3.720) 7.207 4.943 ( 6.173 0.000 3.720) 7.208 5.233 ( -3.356 0.000 -3.045) 4.532 5.233 ( 3.356 0.000 -3.045) 4.532 5.233 ( -3.356 0.000 3.045) 4.532 5.233 ( 3.356 0.000 3.045) 4.532 6.008 ( -0.495 0.000 -1.680) 1.751 6.008 ( 0.495 0.000 -1.680) 1.751 6.008 ( -0.495 0.000 1.680) 1.751 6.008 ( 0.495 0.000 1.680) 1.751 6.554 ( -1.367 0.000 -5.113) 5.293 6.554 ( 1.367 0.000 -5.113) 5.293 6.554 ( -1.367 0.000 5.113) 5.293 6.554 ( 1.367 0.000 5.113) 5.293 7.836 ( -1.113 0.000 -4.920) 5.044 7.836 ( 1.113 0.000 -4.920) 5.044 7.836 ( -1.113 0.000 4.920) 5.044 7.836 ( 1.113 0.000 4.920) 5.044 8.499 ( -5.220 0.000 -3.026) 6.034 8.499 ( 5.220 0.000 -3.026) 6.034 8.499 ( -5.220 0.000 3.026) 6.034 8.499 ( 5.220 0.000 3.026) 6.034 9.927 ( -6.799 0.000 -13.438) 15.060 9.927 ( 6.799 0.000 -13.438) 15.060 9.927 ( -6.799 0.000 13.438) 15.060 9.927 ( 6.799 0.000 13.438) 15.060 10.329 ( -3.770 0.000 -0.030) 3.770 10.329 ( -3.770 0.000 0.030) 3.770 10.329 ( 3.770 0.000 -0.030) 3.770 10.329 ( 3.770 0.000 0.030) 3.770 ======================= Grid point 126 (46/50) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.000 2.404 -6.458) 6.891 1.028 ( 0.000 2.404 6.458) 6.891 1.099 ( 0.000 -3.679 -7.410) 8.274 1.099 ( 0.000 -3.679 7.410) 8.274 1.798 ( 0.000 1.533 -8.809) 8.942 1.798 ( 0.000 1.533 8.809) 8.942 1.815 ( 0.000 0.403 -4.114) 4.134 1.815 ( 0.000 0.403 4.114) 4.134 1.917 ( 0.000 1.135 -4.646) 4.783 1.917 ( 0.000 1.135 4.646) 4.783 1.942 ( 0.000 -0.390 -10.493) 10.500 1.942 ( 0.000 -0.390 10.493) 10.500 2.347 ( 0.000 0.714 -0.930) 1.172 2.347 ( 0.000 0.714 0.930) 1.172 2.436 ( 0.000 -5.198 -3.964) 6.536 2.436 ( 0.000 -5.198 3.964) 6.536 2.653 ( 0.000 9.143 -2.907) 9.594 2.653 ( 0.000 9.143 2.907) 9.594 2.815 ( 0.000 -5.892 -2.265) 6.313 2.815 ( 0.000 -5.892 2.265) 6.313 2.958 ( 0.000 3.611 -3.488) 5.020 2.958 ( 0.000 3.611 3.488) 5.020 3.046 ( 0.000 -2.732 -5.183) 5.859 3.046 ( 0.000 -2.732 5.183) 5.859 3.331 ( 0.000 0.452 -10.884) 10.894 3.331 ( 0.000 0.452 10.884) 10.894 3.335 ( 0.000 -0.907 -8.921) 8.967 3.335 ( 0.000 -0.907 8.921) 8.967 3.533 ( 0.000 1.247 -1.943) 2.309 3.533 ( 0.000 1.247 1.943) 2.309 3.572 ( 0.000 -2.679 -0.372) 2.705 3.572 ( 0.000 -2.679 0.372) 2.705 3.991 ( 0.000 3.246 -10.591) 11.077 3.991 ( 0.000 3.246 10.591) 11.077 4.110 ( 0.000 -7.927 -9.401) 12.297 4.110 ( 0.000 -7.927 9.401) 12.297 4.465 ( 0.000 6.063 -2.107) 6.418 4.465 ( 0.000 6.063 2.107) 6.418 4.579 ( 0.000 -4.060 -4.042) 5.729 4.579 ( 0.000 -4.060 4.042) 5.729 4.867 ( 0.000 6.514 -5.419) 8.473 4.867 ( 0.000 6.514 5.419) 8.473 4.960 ( 0.000 -1.545 -1.953) 2.490 4.960 ( 0.000 -1.545 1.953) 2.490 5.551 ( 0.000 -0.614 -5.912) 5.944 5.551 ( 0.000 -0.614 5.912) 5.944 5.555 ( 0.000 -1.047 -4.928) 5.038 5.555 ( 0.000 -1.047 4.928) 5.038 5.980 ( 0.000 0.120 -2.650) 2.652 5.980 ( 0.000 0.120 2.650) 2.652 5.985 ( 0.000 -0.333 -1.804) 1.835 5.985 ( 0.000 -0.333 1.804) 1.835 6.483 ( 0.000 2.605 -5.883) 6.434 6.483 ( 0.000 2.605 5.883) 6.434 6.547 ( 0.000 -2.739 -4.688) 5.429 6.547 ( 0.000 -2.739 4.688) 5.429 7.924 ( 0.000 2.600 -3.916) 4.701 7.924 ( 0.000 2.600 3.916) 4.701 7.989 ( 0.000 -2.879 -5.330) 6.058 7.989 ( 0.000 -2.879 5.330) 6.058 8.696 ( 0.000 0.806 -7.580) 7.622 8.696 ( 0.000 0.806 7.580) 7.622 8.723 ( 0.000 -1.430 -13.247) 13.324 8.723 ( 0.000 -1.430 13.247) 13.324 9.558 ( 0.000 11.354 -4.701) 12.289 9.558 ( 0.000 11.354 4.701) 12.289 9.834 ( 0.000 -12.281 -7.037) 14.155 9.834 ( 0.000 -12.281 7.037) 14.155 10.651 ( 0.000 5.330 -5.308) 7.522 10.651 ( 0.000 5.330 5.308) 7.522 10.748 ( 0.000 -3.196 -4.558) 5.567 10.748 ( 0.000 -3.196 4.558) 5.567 ======================= Grid point 128 (47/50) ======================= q-point: ( 0.12 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 3.662 1.214 -6.553) 7.604 1.063 ( 3.662 1.214 6.553) 7.604 1.159 ( 5.270 -2.255 -6.252) 8.482 1.159 ( 5.270 -2.255 6.252) 8.482 1.630 ( -10.098 2.984 -8.215) 13.356 1.630 ( -10.098 2.984 8.215) 13.356 1.729 ( -7.694 -4.105 -3.363) 9.346 1.729 ( -7.694 -4.105 3.363) 9.346 1.947 ( 0.857 3.755 -4.327) 5.793 1.947 ( 0.857 3.755 4.327) 5.793 2.030 ( 3.459 -0.229 -2.514) 4.282 2.030 ( 3.459 -0.229 2.514) 4.282 2.329 ( -1.186 1.301 -3.224) 3.673 2.329 ( -1.186 1.301 3.224) 3.673 2.461 ( 1.877 -2.791 -3.288) 4.703 2.461 ( 1.877 -2.791 3.288) 4.703 2.628 ( -1.853 2.707 -1.891) 3.786 2.628 ( -1.853 2.707 1.891) 3.786 2.719 ( -6.706 -3.601 -5.144) 9.187 2.719 ( -6.706 -3.601 5.144) 9.187 2.909 ( -4.145 4.842 -8.510) 10.633 2.909 ( -4.145 4.842 8.510) 10.633 3.103 ( 1.776 -3.888 -2.086) 4.756 3.103 ( 1.776 -3.888 2.086) 4.756 3.262 ( -1.227 -0.417 -9.196) 9.287 3.262 ( -1.227 -0.417 9.196) 9.287 3.359 ( 0.363 0.373 -8.819) 8.834 3.359 ( 0.363 0.373 8.819) 8.834 3.615 ( 5.123 -0.117 -4.164) 6.603 3.615 ( 5.123 -0.117 4.164) 6.603 3.653 ( 7.443 1.568 -6.246) 9.842 3.653 ( 7.443 1.568 6.246) 9.842 4.037 ( 3.224 -2.170 -8.837) 9.654 4.037 ( 3.224 -2.170 8.837) 9.654 4.148 ( 5.120 -4.401 -9.065) 11.303 4.148 ( 5.120 -4.401 9.065) 11.303 4.464 ( -0.228 5.512 -2.142) 5.917 4.464 ( -0.228 5.512 2.142) 5.917 4.586 ( 0.712 -3.397 -2.755) 4.432 4.586 ( 0.712 -3.397 2.755) 4.432 4.847 ( -1.697 6.464 -5.149) 8.437 4.847 ( -1.697 6.464 5.149) 8.437 4.966 ( 0.408 -1.991 -1.664) 2.626 4.966 ( 0.408 -1.991 1.664) 2.626 5.484 ( -4.679 -1.230 -6.851) 8.387 5.484 ( -4.679 -1.230 6.851) 8.387 5.565 ( -1.022 -0.244 -2.791) 2.982 5.565 ( -1.022 -0.244 2.791) 2.982 5.973 ( 0.073 -0.016 -2.419) 2.420 5.973 ( 0.073 -0.016 2.419) 2.420 6.003 ( 0.944 -0.206 -1.772) 2.018 6.003 ( 0.944 -0.206 1.772) 2.018 6.494 ( 0.951 2.503 -5.833) 6.418 6.494 ( 0.951 2.503 5.833) 6.418 6.554 ( 0.597 -2.553 -4.604) 5.298 6.554 ( 0.597 -2.553 4.604) 5.298 7.904 ( -1.858 2.085 -4.377) 5.192 7.904 ( -1.858 2.085 4.377) 5.192 7.966 ( -2.166 -2.355 -4.825) 5.789 7.966 ( -2.166 -2.355 4.825) 5.789 8.564 ( -6.593 -0.019 -6.421) 9.203 8.564 ( -6.593 -0.019 6.421) 9.203 8.810 ( 1.846 -0.110 -11.880) 12.023 8.810 ( 1.846 -0.110 11.880) 12.023 9.546 ( 0.622 7.125 -5.219) 8.854 9.546 ( 0.622 7.125 5.219) 8.854 9.891 ( 4.266 -8.538 -7.274) 12.000 9.891 ( 4.266 -8.538 7.274) 12.000 10.561 ( -7.305 2.712 -2.859) 8.300 10.561 ( -7.305 2.712 2.859) 8.300 10.728 ( -3.029 -0.630 -4.828) 5.734 10.728 ( -3.029 -0.630 4.828) 5.734 ======================= Grid point 130 (48/50) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 6.709 0.544 -6.343) 9.249 1.172 ( 6.709 0.544 6.343) 9.249 1.275 ( 5.038 -0.818 -4.268) 6.653 1.275 ( 5.038 -0.818 4.268) 6.653 1.440 ( -7.828 1.763 -8.908) 11.989 1.440 ( -7.828 1.763 8.908) 11.989 1.590 ( -5.363 -4.365 -2.738) 7.437 1.590 ( -5.363 -4.365 2.738) 7.437 1.882 ( -6.395 2.637 -12.593) 14.368 1.882 ( -6.395 2.637 12.593) 14.368 2.044 ( -2.267 1.753 -3.776) 4.740 2.044 ( -2.267 1.753 3.776) 4.741 2.329 ( 1.194 1.568 -3.865) 4.338 2.329 ( 1.194 1.568 3.865) 4.338 2.473 ( -1.565 -2.690 -4.341) 5.342 2.473 ( -1.565 -2.690 4.341) 5.342 2.572 ( -2.418 1.466 -4.657) 5.448 2.572 ( -2.418 1.466 4.657) 5.448 2.653 ( -0.060 -4.162 -4.628) 6.224 2.653 ( -0.060 -4.162 4.628) 6.224 2.821 ( -3.661 5.173 -8.766) 10.817 2.821 ( -3.661 5.173 8.766) 10.817 3.053 ( -4.841 -2.797 -2.238) 6.022 3.053 ( -4.841 -2.797 2.238) 6.022 3.313 ( 3.853 -0.903 -15.085) 15.596 3.313 ( 3.853 -0.903 15.085) 15.596 3.371 ( 0.877 0.429 -9.115) 9.167 3.371 ( 0.877 0.429 9.115) 9.167 3.716 ( 4.999 4.120 -4.092) 7.662 3.716 ( 4.999 4.120 4.092) 7.662 3.815 ( 7.856 -2.222 -5.605) 9.903 3.815 ( 7.856 -2.222 5.605) 9.903 4.076 ( 1.258 -4.314 -10.359) 11.292 4.076 ( 1.258 -4.314 10.359) 11.292 4.335 ( 11.100 -1.824 -10.592) 15.451 4.335 ( 11.100 -1.824 10.592) 15.451 4.454 ( -0.365 5.541 -2.484) 6.083 4.454 ( -0.365 5.541 2.484) 6.083 4.605 ( 1.151 -2.932 -1.452) 3.469 4.605 ( 1.151 -2.932 1.452) 3.469 4.814 ( -1.255 5.889 -5.277) 8.006 4.814 ( -1.255 5.889 5.277) 8.006 4.969 ( -0.151 -2.992 -0.905) 3.130 4.969 ( -0.151 -2.992 0.905) 3.130 5.370 ( -6.353 -1.191 -7.150) 9.639 5.370 ( -6.353 -1.191 7.150) 9.639 5.507 ( -4.769 0.262 -1.890) 5.137 5.507 ( -4.769 0.262 1.890) 5.137 5.982 ( 0.739 0.027 -2.130) 2.255 5.982 ( 0.739 0.027 2.130) 2.255 6.015 ( 0.229 -0.209 -1.659) 1.687 6.015 ( 0.229 -0.209 1.659) 1.687 6.517 ( 1.253 2.080 -5.937) 6.414 6.517 ( 1.253 2.080 5.937) 6.414 6.565 ( 0.431 -1.943 -4.231) 4.676 6.565 ( 0.431 -1.943 4.231) 4.676 7.861 ( -2.054 1.053 -5.285) 5.767 7.861 ( -2.054 1.053 5.285) 5.767 7.913 ( -2.767 -1.249 -3.890) 4.935 7.913 ( -2.767 -1.249 3.890) 4.935 8.461 ( -3.354 0.142 -3.869) 5.123 8.461 ( -3.354 0.142 3.869) 5.123 8.770 ( -5.246 0.420 -8.981) 10.409 8.770 ( -5.246 0.420 8.981) 10.409 9.623 ( 6.622 3.178 -8.164) 10.982 9.623 ( 6.622 3.178 8.164) 10.982 9.962 ( 2.271 -5.269 -7.967) 9.818 9.962 ( 2.271 -5.269 7.967) 9.818 10.409 ( -6.804 1.112 -0.739) 6.934 10.409 ( -6.804 1.112 0.739) 6.934 10.622 ( -7.043 0.773 -4.373) 8.326 10.622 ( -7.043 0.773 4.373) 8.326 ======================= Grid point 132 (49/50) ======================= q-point: ( 0.38 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -0.416 0.615 -9.345) 9.374 1.279 ( -0.416 0.615 9.345) 9.374 1.314 ( 2.086 0.196 -1.874) 2.811 1.314 ( 2.086 0.196 1.874) 2.811 1.368 ( 1.071 -2.647 -4.589) 5.405 1.368 ( 1.071 -2.647 4.588) 5.405 1.532 ( -1.267 -2.416 -5.528) 6.165 1.532 ( -1.267 -2.416 5.528) 6.165 1.767 ( -2.736 3.159 -9.409) 10.295 1.767 ( -2.736 3.159 9.409) 10.295 1.948 ( -6.568 2.083 -4.311) 8.128 1.948 ( -6.568 2.083 4.311) 8.128 2.356 ( 1.225 -0.448 -4.613) 4.794 2.356 ( 1.225 -0.448 4.613) 4.794 2.421 ( -2.594 -2.512 -5.126) 6.270 2.421 ( -2.594 -2.512 5.126) 6.270 2.563 ( 0.782 4.235 -5.584) 7.052 2.563 ( 0.782 4.235 5.584) 7.052 2.639 ( -1.962 -0.693 -3.507) 4.078 2.639 ( -1.962 -0.693 3.507) 4.078 2.800 ( 1.717 0.696 -5.433) 5.740 2.800 ( 1.717 0.696 5.433) 5.740 2.952 ( -4.821 -1.959 -2.831) 5.924 2.952 ( -4.821 -1.959 2.831) 5.924 3.368 ( 1.674 0.479 -12.867) 12.984 3.368 ( 1.674 0.479 12.867) 12.985 3.389 ( 0.606 -0.362 -8.939) 8.967 3.389 ( 0.606 -0.362 8.939) 8.967 3.816 ( 4.844 2.003 -5.352) 7.492 3.816 ( 4.844 2.003 5.352) 7.492 3.928 ( 1.912 -7.176 -3.986) 8.429 3.928 ( 1.912 -7.176 3.986) 8.429 4.135 ( 5.900 2.800 -10.590) 12.442 4.135 ( 5.900 2.800 10.590) 12.442 4.387 ( -3.373 4.127 -3.579) 6.420 4.387 ( -3.373 4.127 3.579) 6.420 4.564 ( 6.226 1.246 -5.499) 8.400 4.564 ( 6.226 1.246 5.499) 8.400 4.639 ( 2.079 -3.829 -3.670) 5.697 4.639 ( 2.079 -3.829 3.670) 5.697 4.820 ( 3.095 3.040 -7.573) 8.728 4.820 ( 3.095 3.040 7.573) 8.728 4.961 ( -0.681 -2.975 -0.247) 3.062 4.961 ( -0.681 -2.975 0.247) 3.062 5.251 ( -4.517 -0.580 -4.873) 6.670 5.251 ( -4.517 -0.580 4.873) 6.670 5.377 ( -7.740 0.537 -5.295) 9.393 5.377 ( -7.740 0.537 5.295) 9.393 5.997 ( 0.664 0.036 -1.891) 2.005 5.997 ( 0.664 0.036 1.891) 2.005 6.014 ( -0.236 -0.136 -1.723) 1.744 6.014 ( -0.236 -0.136 1.723) 1.744 6.540 ( 1.006 1.249 -5.894) 6.109 6.540 ( 1.006 1.249 5.894) 6.109 6.568 ( -0.232 -0.932 -4.191) 4.299 6.568 ( -0.232 -0.932 4.191) 4.299 7.832 ( -0.643 0.330 -5.557) 5.604 7.832 ( -0.643 0.330 5.557) 5.604 7.864 ( -1.957 -0.439 -3.868) 4.357 7.864 ( -1.957 -0.439 3.868) 4.357 8.437 ( 1.083 0.206 -3.026) 3.220 8.437 ( 1.083 0.206 3.026) 3.220 8.636 ( -7.292 0.389 -5.712) 9.271 8.636 ( -7.292 0.389 5.712) 9.271 9.777 ( 7.785 1.072 -10.727) 13.297 9.777 ( 7.785 1.072 10.727) 13.297 9.973 ( -1.280 -3.117 -9.387) 9.973 9.973 ( -1.280 -3.117 9.387) 9.973 10.317 ( -1.847 0.493 -0.217) 1.924 10.317 ( -1.847 0.493 0.217) 1.924 10.468 ( -7.601 1.075 -3.114) 8.284 10.468 ( -7.601 1.075 3.114) 8.284 ======================= Grid point 134 (50/50) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -1.863 -1.658 -5.794) 6.308 1.284 ( 1.757 -1.658 -5.791) 6.274 1.284 ( -1.757 -1.658 5.791) 6.274 1.284 ( 1.863 -1.658 5.794) 6.308 1.466 ( -5.227 -0.551 -9.453) 10.816 1.466 ( 5.207 -0.551 -9.452) 10.806 1.466 ( -5.207 -0.551 9.452) 10.805 1.466 ( 5.227 -0.551 9.453) 10.816 1.813 ( -5.930 2.480 -4.640) 7.927 1.813 ( 5.916 2.480 -4.638) 7.916 1.813 ( -5.916 2.480 4.638) 7.916 1.813 ( 5.930 2.480 4.640) 7.927 2.380 ( -1.331 -1.476 -6.156) 6.469 2.380 ( 1.297 -1.476 -6.155) 6.461 2.380 ( -1.297 -1.476 6.155) 6.461 2.380 ( 1.331 -1.476 6.156) 6.469 2.593 ( -1.968 2.742 -6.327) 7.171 2.593 ( 1.888 2.742 -6.324) 7.147 2.593 ( -1.888 2.742 6.324) 7.147 2.593 ( 1.968 2.742 6.327) 7.171 2.863 ( -2.764 -1.346 -6.625) 7.304 2.863 ( 1.679 -1.346 -6.584) 6.927 2.863 ( -1.678 -1.346 6.584) 6.927 2.863 ( 2.764 -1.346 6.625) 7.304 3.389 ( -0.428 0.258 -12.604) 12.614 3.389 ( 0.423 0.258 -12.604) 12.614 3.389 ( -0.423 0.258 12.604) 12.614 3.389 ( 0.428 0.258 12.604) 12.614 3.902 ( -3.378 -3.444 -4.903) 6.879 3.902 ( 3.375 -3.444 -4.903) 6.877 3.902 ( -3.375 -3.444 4.903) 6.877 3.902 ( 3.378 -3.444 4.903) 6.879 4.281 ( -6.851 4.744 -7.597) 11.276 4.281 ( 6.487 4.744 -7.562) 11.035 4.281 ( -6.487 4.744 7.562) 11.035 4.281 ( 6.851 4.744 7.597) 11.276 4.635 ( -2.057 -1.244 -4.634) 5.220 4.635 ( 1.918 -1.244 -4.627) 5.161 4.635 ( -1.918 -1.244 4.627) 5.161 4.635 ( 2.057 -1.244 4.634) 5.220 4.922 ( -4.156 -1.151 -3.721) 5.696 4.922 ( 4.068 -1.151 -3.710) 5.625 4.922 ( -4.068 -1.151 3.710) 5.625 4.922 ( 4.156 -1.151 3.721) 5.696 5.239 ( -4.119 0.307 -3.335) 5.309 5.239 ( 4.087 0.307 -3.330) 5.281 5.239 ( -4.087 0.307 3.330) 5.281 5.239 ( 4.119 0.307 3.335) 5.309 6.008 ( -0.413 -0.033 -1.799) 1.846 6.008 ( 0.413 -0.033 -1.799) 1.846 6.008 ( -0.413 -0.033 1.799) 1.846 6.008 ( 0.414 -0.033 1.799) 1.846 6.558 ( -0.652 0.198 -5.511) 5.553 6.558 ( 0.643 0.198 -5.511) 5.552 6.558 ( -0.643 0.198 5.511) 5.552 6.558 ( 0.652 0.198 5.511) 5.553 7.835 ( -0.864 -0.040 -4.836) 4.913 7.835 ( 0.864 -0.040 -4.836) 4.913 7.835 ( -0.864 -0.040 4.836) 4.913 7.835 ( 0.864 -0.040 4.836) 4.913 8.504 ( -5.287 0.260 -3.865) 6.554 8.504 ( 5.213 0.260 -3.854) 6.488 8.504 ( -5.213 0.260 3.854) 6.488 8.504 ( 5.287 0.260 3.865) 6.555 9.910 ( -5.004 -0.942 -10.968) 12.092 9.910 ( 4.994 -0.942 -10.967) 12.088 9.910 ( -4.994 -0.942 10.967) 12.088 9.910 ( 5.004 -0.942 10.968) 12.092 10.342 ( -4.200 0.691 -1.520) 4.519 10.342 ( 1.108 0.691 -0.698) 1.480 10.342 ( -1.108 0.691 0.698) 1.480 10.342 ( 4.200 0.691 1.520) 4.519 =================== 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 3/13824 10.0 46.107 38.207 55.461 0.000 0.000 0.000 3/13824 20.0 11.664 8.419 16.912 0.000 0.000 0.000 3/13824 30.0 5.593 3.883 8.736 0.000 0.000 0.000 3/13824 40.0 3.453 2.385 5.578 0.000 0.000 0.000 3/13824 50.0 2.444 1.694 4.028 0.000 0.000 0.000 3/13824 60.0 1.884 1.311 3.146 0.000 0.000 0.000 3/13824 70.0 1.535 1.072 2.590 0.000 0.000 0.000 3/13824 80.0 1.301 0.911 2.212 0.000 0.000 0.000 3/13824 90.0 1.134 0.794 1.939 0.000 0.000 0.000 3/13824 100.0 1.008 0.707 1.734 0.000 0.000 0.000 3/13824 110.0 0.911 0.638 1.573 0.000 0.000 0.000 3/13824 120.0 0.833 0.583 1.443 0.000 0.000 0.000 3/13824 130.0 0.768 0.538 1.335 0.000 0.000 0.000 3/13824 140.0 0.714 0.500 1.244 0.000 0.000 0.000 3/13824 150.0 0.668 0.467 1.166 0.000 0.000 0.000 3/13824 160.0 0.628 0.439 1.098 0.000 0.000 0.000 3/13824 170.0 0.592 0.414 1.038 0.000 0.000 0.000 3/13824 180.0 0.561 0.392 0.984 0.000 0.000 0.000 3/13824 190.0 0.533 0.372 0.936 0.000 0.000 0.000 3/13824 200.0 0.508 0.354 0.893 0.000 0.000 0.000 3/13824 210.0 0.485 0.338 0.853 0.000 0.000 0.000 3/13824 220.0 0.464 0.323 0.817 0.000 0.000 0.000 3/13824 230.0 0.445 0.310 0.784 0.000 0.000 0.000 3/13824 240.0 0.428 0.298 0.754 0.000 0.000 0.000 3/13824 250.0 0.411 0.286 0.726 0.000 0.000 0.000 3/13824 260.0 0.396 0.276 0.699 0.000 0.000 0.000 3/13824 270.0 0.382 0.266 0.675 0.000 0.000 0.000 3/13824 280.0 0.369 0.257 0.652 0.000 0.000 0.000 3/13824 290.0 0.357 0.248 0.631 0.000 0.000 0.000 3/13824 300.0 0.346 0.240 0.611 0.000 0.000 0.000 3/13824 310.0 0.335 0.233 0.593 0.000 0.000 0.000 3/13824 320.0 0.325 0.226 0.575 0.000 0.000 0.000 3/13824 330.0 0.316 0.219 0.558 0.000 0.000 0.000 3/13824 340.0 0.307 0.213 0.543 0.000 0.000 0.000 3/13824 350.0 0.298 0.207 0.528 0.000 0.000 0.000 3/13824 360.0 0.290 0.201 0.514 0.000 0.000 0.000 3/13824 370.0 0.283 0.196 0.501 0.000 0.000 0.000 3/13824 380.0 0.276 0.191 0.488 0.000 0.000 0.000 3/13824 390.0 0.269 0.186 0.476 0.000 0.000 0.000 3/13824 400.0 0.262 0.182 0.464 0.000 0.000 0.000 3/13824 410.0 0.256 0.177 0.453 0.000 0.000 0.000 3/13824 420.0 0.250 0.173 0.443 0.000 0.000 0.000 3/13824 430.0 0.244 0.169 0.433 0.000 0.000 0.000 3/13824 440.0 0.239 0.166 0.424 0.000 0.000 0.000 3/13824 450.0 0.234 0.162 0.414 0.000 0.000 0.000 3/13824 460.0 0.229 0.159 0.406 0.000 0.000 0.000 3/13824 470.0 0.224 0.155 0.397 0.000 0.000 0.000 3/13824 480.0 0.220 0.152 0.389 0.000 0.000 0.000 3/13824 490.0 0.215 0.149 0.382 0.000 0.000 0.000 3/13824 500.0 0.211 0.146 0.374 0.000 0.000 0.000 3/13824 510.0 0.207 0.143 0.367 0.000 0.000 0.000 3/13824 520.0 0.203 0.141 0.360 0.000 0.000 0.000 3/13824 530.0 0.199 0.138 0.353 0.000 0.000 0.000 3/13824 540.0 0.196 0.136 0.347 0.000 0.000 0.000 3/13824 550.0 0.192 0.133 0.341 0.000 0.000 0.000 3/13824 560.0 0.189 0.131 0.335 0.000 0.000 0.000 3/13824 570.0 0.186 0.129 0.329 0.000 0.000 0.000 3/13824 580.0 0.182 0.126 0.324 0.000 0.000 0.000 3/13824 590.0 0.179 0.124 0.318 0.000 0.000 0.000 3/13824 600.0 0.177 0.122 0.313 0.000 0.000 0.000 3/13824 610.0 0.174 0.120 0.308 0.000 0.000 0.000 3/13824 620.0 0.171 0.118 0.303 0.000 0.000 0.000 3/13824 630.0 0.168 0.116 0.298 0.000 0.000 0.000 3/13824 640.0 0.166 0.115 0.294 0.000 0.000 0.000 3/13824 650.0 0.163 0.113 0.289 0.000 0.000 0.000 3/13824 660.0 0.161 0.111 0.285 0.000 0.000 0.000 3/13824 670.0 0.158 0.110 0.281 0.000 0.000 0.000 3/13824 680.0 0.156 0.108 0.277 0.000 0.000 0.000 3/13824 690.0 0.154 0.106 0.273 0.000 0.000 0.000 3/13824 700.0 0.152 0.105 0.269 0.000 0.000 0.000 3/13824 710.0 0.150 0.103 0.265 0.000 0.000 0.000 3/13824 720.0 0.147 0.102 0.262 0.000 0.000 0.000 3/13824 730.0 0.145 0.101 0.258 0.000 0.000 0.000 3/13824 740.0 0.144 0.099 0.255 0.000 0.000 0.000 3/13824 750.0 0.142 0.098 0.251 0.000 0.000 0.000 3/13824 760.0 0.140 0.097 0.248 0.000 0.000 0.000 3/13824 770.0 0.138 0.096 0.245 0.000 0.000 0.000 3/13824 780.0 0.136 0.094 0.242 0.000 0.000 0.000 3/13824 790.0 0.135 0.093 0.239 0.000 0.000 0.000 3/13824 800.0 0.133 0.092 0.236 0.000 0.000 0.000 3/13824 810.0 0.131 0.091 0.233 0.000 0.000 0.000 3/13824 820.0 0.130 0.090 0.230 0.000 0.000 0.000 3/13824 830.0 0.128 0.089 0.227 0.000 0.000 0.000 3/13824 840.0 0.127 0.088 0.225 0.000 0.000 0.000 3/13824 850.0 0.125 0.087 0.222 0.000 0.000 0.000 3/13824 860.0 0.124 0.086 0.220 0.000 0.000 0.000 3/13824 870.0 0.122 0.085 0.217 0.000 0.000 0.000 3/13824 880.0 0.121 0.084 0.215 0.000 0.000 0.000 3/13824 890.0 0.120 0.083 0.212 0.000 0.000 0.000 3/13824 900.0 0.118 0.082 0.210 0.000 0.000 0.000 3/13824 910.0 0.117 0.081 0.208 0.000 0.000 0.000 3/13824 920.0 0.116 0.080 0.205 0.000 0.000 0.000 3/13824 930.0 0.114 0.079 0.203 0.000 0.000 0.000 3/13824 940.0 0.113 0.078 0.201 0.000 0.000 0.000 3/13824 950.0 0.112 0.078 0.199 0.000 0.000 0.000 3/13824 960.0 0.111 0.077 0.197 0.000 0.000 0.000 3/13824 970.0 0.110 0.076 0.195 0.000 0.000 0.000 3/13824 980.0 0.109 0.075 0.193 0.000 0.000 0.000 3/13824 990.0 0.108 0.074 0.191 0.000 0.000 0.000 3/13824 1000.0 0.107 0.074 0.189 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m838.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:11:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|