----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:34:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.350799540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.653862760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 7.150700940000002 Atomic positions (fractional): *1 S 0.79156905816163 0.25000000000000 0.81197433030049 32.065 2 S 0.70843094183837 0.75000000000000 0.31197433030049 32.065 3 S 0.20843094183837 0.75000000000000 0.18802566969951 32.065 4 S 0.29156905816162 0.25000000000000 0.68802566969951 32.065 *5 S 0.00338390507528 0.25000000000000 0.55211725927469 32.065 6 S 0.49661609492472 0.75000000000000 0.05211725927470 32.065 7 S 0.99661609492472 0.75000000000000 0.44788274072530 32.065 8 S 0.50338390507528 0.25000000000000 0.94788274072531 32.065 *9 S 0.68157608150581 0.25000000000000 0.33325717328693 32.065 10 S 0.81842391849419 0.75000000000000 0.83325717328693 32.065 11 S 0.31842391849419 0.75000000000000 0.66674282671307 32.065 12 S 0.18157608150581 0.25000000000000 0.16674282671307 32.065 *13 S 0.40783975898149 0.46157709165815 0.33679071748101 32.065 14 S 0.09216024101851 0.53842290834185 0.83679071748101 32.065 15 S 0.59216024101851 0.96157709165815 0.66320928251899 32.065 16 S 0.90783975898149 0.03842290834185 0.16320928251899 32.065 17 S 0.59216024101851 0.53842290834185 0.66320928251899 32.065 18 S 0.90783975898149 0.46157709165815 0.16320928251899 32.065 19 S 0.40783975898149 0.03842290834185 0.33679071748101 32.065 20 S 0.09216024101851 0.96157709165815 0.83679071748101 32.065 *21 Y 0.17832719040524 0.50258668205039 0.47432304338483 88.906 22 Y 0.32167280959476 0.49741331794961 0.97432304338483 88.906 23 Y 0.82167280959476 0.00258668205039 0.52567695661517 88.906 24 Y 0.67832719040524 0.99741331794961 0.02567695661517 88.906 25 Y 0.32167280959476 0.00258668205039 0.97432304338483 88.906 26 Y 0.17832719040524 0.99741331794961 0.47432304338483 88.906 27 Y 0.67832719040524 0.50258668205039 0.02567695661517 88.906 28 Y 0.82167280959476 0.49741331794961 0.52567695661517 88.906 *29 Hf 0.00673335930447 0.25000000000000 0.92337870074610 178.490 30 Hf 0.49326664069553 0.75000000000000 0.42337870074610 178.490 31 Hf 0.99326664069553 0.75000000000000 0.07662129925390 178.490 32 Hf 0.50673335930447 0.25000000000000 0.57662129925390 178.490 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.350799540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.653862760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 7.150700940000002 Atomic positions (fractional): *1 S 0.79156905816163 0.25000000000000 0.81197433030049 32.065 > 1 2 S 0.70843094183837 0.75000000000000 0.31197433030049 32.065 > 2 3 S 0.20843094183837 0.75000000000000 0.18802566969951 32.065 > 3 4 S 0.29156905816162 0.25000000000000 0.68802566969951 32.065 > 4 *5 S 0.00338390507528 0.25000000000000 0.55211725927469 32.065 > 5 6 S 0.49661609492472 0.75000000000000 0.05211725927470 32.065 > 6 7 S 0.99661609492472 0.75000000000000 0.44788274072530 32.065 > 7 8 S 0.50338390507528 0.25000000000000 0.94788274072531 32.065 > 8 *9 S 0.68157608150581 0.25000000000000 0.33325717328693 32.065 > 9 10 S 0.81842391849419 0.75000000000000 0.83325717328693 32.065 > 10 11 S 0.31842391849419 0.75000000000000 0.66674282671307 32.065 > 11 12 S 0.18157608150581 0.25000000000000 0.16674282671307 32.065 > 12 *13 S 0.40783975898149 0.46157709165815 0.33679071748101 32.065 > 13 14 S 0.09216024101851 0.53842290834185 0.83679071748101 32.065 > 14 15 S 0.59216024101851 0.96157709165815 0.66320928251899 32.065 > 15 16 S 0.90783975898149 0.03842290834185 0.16320928251899 32.065 > 16 17 S 0.59216024101851 0.53842290834185 0.66320928251899 32.065 > 17 18 S 0.90783975898149 0.46157709165815 0.16320928251899 32.065 > 18 19 S 0.40783975898149 0.03842290834185 0.33679071748101 32.065 > 19 20 S 0.09216024101851 0.96157709165815 0.83679071748101 32.065 > 20 *21 Y 0.17832719040524 0.50258668205039 0.47432304338483 88.906 > 21 22 Y 0.32167280959476 0.49741331794961 0.97432304338483 88.906 > 22 23 Y 0.82167280959476 0.00258668205039 0.52567695661517 88.906 > 23 24 Y 0.67832719040524 0.99741331794961 0.02567695661517 88.906 > 24 25 Y 0.32167280959476 0.00258668205039 0.97432304338483 88.906 > 25 26 Y 0.17832719040524 0.99741331794961 0.47432304338483 88.906 > 26 27 Y 0.67832719040524 0.50258668205039 0.02567695661517 88.906 > 27 28 Y 0.82167280959476 0.49741331794961 0.52567695661517 88.906 > 28 *29 Hf 0.00673335930447 0.25000000000000 0.92337870074610 178.490 > 29 30 Hf 0.49326664069553 0.75000000000000 0.42337870074610 178.490 > 30 31 Hf 0.99326664069553 0.75000000000000 0.07662129925390 178.490 > 31 32 Hf 0.50673335930447 0.25000000000000 0.57662129925390 178.490 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.350799540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.307725520000004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.301401880000004 Atomic positions (fractional): *1 S 0.79156905816163 0.12500000000000 0.40598716515025 32.065 > 1 2 S 0.79156905816163 0.62500000000000 0.40598716515025 32.065 > 1 3 S 0.79156905816163 0.12500000000000 0.90598716515025 32.065 > 1 4 S 0.79156905816163 0.62500000000000 0.90598716515025 32.065 > 1 5 S 0.70843094183837 0.37500000000000 0.15598716515025 32.065 > 2 6 S 0.70843094183837 0.87500000000000 0.15598716515025 32.065 > 2 7 S 0.70843094183837 0.37500000000000 0.65598716515025 32.065 > 2 8 S 0.70843094183837 0.87500000000000 0.65598716515025 32.065 > 2 9 S 0.20843094183837 0.37500000000000 0.09401283484975 32.065 > 3 10 S 0.20843094183837 0.87500000000000 0.09401283484975 32.065 > 3 11 S 0.20843094183837 0.37500000000000 0.59401283484975 32.065 > 3 12 S 0.20843094183837 0.87500000000000 0.59401283484975 32.065 > 3 13 S 0.29156905816162 0.12500000000000 0.34401283484975 32.065 > 4 14 S 0.29156905816162 0.62500000000000 0.34401283484975 32.065 > 4 15 S 0.29156905816162 0.12500000000000 0.84401283484975 32.065 > 4 16 S 0.29156905816162 0.62500000000000 0.84401283484975 32.065 > 4 *17 S 0.00338390507528 0.12500000000000 0.27605862963735 32.065 > 5 18 S 0.00338390507528 0.62500000000000 0.27605862963735 32.065 > 5 19 S 0.00338390507528 0.12500000000000 0.77605862963735 32.065 > 5 20 S 0.00338390507528 0.62500000000000 0.77605862963735 32.065 > 5 21 S 0.49661609492472 0.37500000000000 0.02605862963735 32.065 > 6 22 S 0.49661609492472 0.87500000000000 0.02605862963735 32.065 > 6 23 S 0.49661609492472 0.37500000000000 0.52605862963735 32.065 > 6 24 S 0.49661609492472 0.87500000000000 0.52605862963735 32.065 > 6 25 S 0.99661609492472 0.37500000000000 0.22394137036265 32.065 > 7 26 S 0.99661609492472 0.87500000000000 0.22394137036265 32.065 > 7 27 S 0.99661609492472 0.37500000000000 0.72394137036265 32.065 > 7 28 S 0.99661609492472 0.87500000000000 0.72394137036265 32.065 > 7 29 S 0.50338390507528 0.12500000000000 0.47394137036265 32.065 > 8 30 S 0.50338390507528 0.62500000000000 0.47394137036265 32.065 > 8 31 S 0.50338390507528 0.12500000000000 0.97394137036265 32.065 > 8 32 S 0.50338390507528 0.62500000000000 0.97394137036265 32.065 > 8 *33 S 0.68157608150581 0.12500000000000 0.16662858664346 32.065 > 9 34 S 0.68157608150581 0.62500000000000 0.16662858664346 32.065 > 9 35 S 0.68157608150581 0.12500000000000 0.66662858664346 32.065 > 9 36 S 0.68157608150581 0.62500000000000 0.66662858664346 32.065 > 9 37 S 0.81842391849419 0.37500000000000 0.41662858664346 32.065 > 10 38 S 0.81842391849419 0.87500000000000 0.41662858664346 32.065 > 10 39 S 0.81842391849419 0.37500000000000 0.91662858664346 32.065 > 10 40 S 0.81842391849419 0.87500000000000 0.91662858664346 32.065 > 10 41 S 0.31842391849419 0.37500000000000 0.33337141335654 32.065 > 11 42 S 0.31842391849419 0.87500000000000 0.33337141335654 32.065 > 11 43 S 0.31842391849419 0.37500000000000 0.83337141335654 32.065 > 11 44 S 0.31842391849419 0.87500000000000 0.83337141335654 32.065 > 11 45 S 0.18157608150581 0.12500000000000 0.08337141335654 32.065 > 12 46 S 0.18157608150581 0.62500000000000 0.08337141335654 32.065 > 12 47 S 0.18157608150581 0.12500000000000 0.58337141335654 32.065 > 12 48 S 0.18157608150581 0.62500000000000 0.58337141335654 32.065 > 12 *49 S 0.40783975898149 0.23078854582907 0.16839535874051 32.065 > 13 50 S 0.40783975898149 0.73078854582908 0.16839535874051 32.065 > 13 51 S 0.40783975898149 0.23078854582907 0.66839535874051 32.065 > 13 52 S 0.40783975898149 0.73078854582908 0.66839535874051 32.065 > 13 53 S 0.09216024101851 0.26921145417093 0.41839535874050 32.065 > 14 54 S 0.09216024101851 0.76921145417092 0.41839535874050 32.065 > 14 55 S 0.09216024101851 0.26921145417093 0.91839535874050 32.065 > 14 56 S 0.09216024101851 0.76921145417092 0.91839535874050 32.065 > 14 57 S 0.59216024101851 0.48078854582907 0.33160464125950 32.065 > 15 58 S 0.59216024101851 0.98078854582908 0.33160464125950 32.065 > 15 59 S 0.59216024101851 0.48078854582907 0.83160464125950 32.065 > 15 60 S 0.59216024101851 0.98078854582908 0.83160464125950 32.065 > 15 61 S 0.90783975898149 0.01921145417092 0.08160464125950 32.065 > 16 62 S 0.90783975898149 0.51921145417092 0.08160464125950 32.065 > 16 63 S 0.90783975898149 0.01921145417092 0.58160464125949 32.065 > 16 64 S 0.90783975898149 0.51921145417092 0.58160464125949 32.065 > 16 65 S 0.59216024101851 0.26921145417093 0.33160464125950 32.065 > 17 66 S 0.59216024101851 0.76921145417092 0.33160464125950 32.065 > 17 67 S 0.59216024101851 0.26921145417093 0.83160464125950 32.065 > 17 68 S 0.59216024101851 0.76921145417092 0.83160464125950 32.065 > 17 69 S 0.90783975898149 0.23078854582907 0.08160464125950 32.065 > 18 70 S 0.90783975898149 0.73078854582908 0.08160464125950 32.065 > 18 71 S 0.90783975898149 0.23078854582907 0.58160464125949 32.065 > 18 72 S 0.90783975898149 0.73078854582908 0.58160464125949 32.065 > 18 73 S 0.40783975898149 0.01921145417092 0.16839535874051 32.065 > 19 74 S 0.40783975898149 0.51921145417092 0.16839535874051 32.065 > 19 75 S 0.40783975898149 0.01921145417092 0.66839535874051 32.065 > 19 76 S 0.40783975898149 0.51921145417092 0.66839535874051 32.065 > 19 77 S 0.09216024101851 0.48078854582907 0.41839535874050 32.065 > 20 78 S 0.09216024101851 0.98078854582908 0.41839535874050 32.065 > 20 79 S 0.09216024101851 0.48078854582907 0.91839535874050 32.065 > 20 80 S 0.09216024101851 0.98078854582908 0.91839535874050 32.065 > 20 *81 Y 0.17832719040524 0.25129334102519 0.23716152169242 88.906 > 21 82 Y 0.17832719040524 0.75129334102519 0.23716152169242 88.906 > 21 83 Y 0.17832719040524 0.25129334102519 0.73716152169242 88.906 > 21 84 Y 0.17832719040524 0.75129334102519 0.73716152169242 88.906 > 21 85 Y 0.32167280959476 0.24870665897481 0.48716152169242 88.906 > 22 86 Y 0.32167280959476 0.74870665897481 0.48716152169242 88.906 > 22 87 Y 0.32167280959476 0.24870665897481 0.98716152169242 88.906 > 22 88 Y 0.32167280959476 0.74870665897481 0.98716152169242 88.906 > 22 89 Y 0.82167280959476 0.00129334102519 0.26283847830758 88.906 > 23 90 Y 0.82167280959476 0.50129334102519 0.26283847830758 88.906 > 23 91 Y 0.82167280959476 0.00129334102519 0.76283847830758 88.906 > 23 92 Y 0.82167280959476 0.50129334102519 0.76283847830758 88.906 > 23 93 Y 0.67832719040524 0.49870665897481 0.01283847830758 88.906 > 24 94 Y 0.67832719040524 0.99870665897481 0.01283847830758 88.906 > 24 95 Y 0.67832719040524 0.49870665897481 0.51283847830758 88.906 > 24 96 Y 0.67832719040524 0.99870665897481 0.51283847830758 88.906 > 24 97 Y 0.32167280959476 0.00129334102519 0.48716152169242 88.906 > 25 98 Y 0.32167280959476 0.50129334102519 0.48716152169242 88.906 > 25 99 Y 0.32167280959476 0.00129334102519 0.98716152169242 88.906 > 25 100 Y 0.32167280959476 0.50129334102519 0.98716152169242 88.906 > 25 101 Y 0.17832719040524 0.49870665897481 0.23716152169242 88.906 > 26 102 Y 0.17832719040524 0.99870665897481 0.23716152169242 88.906 > 26 103 Y 0.17832719040524 0.49870665897481 0.73716152169242 88.906 > 26 104 Y 0.17832719040524 0.99870665897481 0.73716152169242 88.906 > 26 105 Y 0.67832719040524 0.25129334102519 0.01283847830758 88.906 > 27 106 Y 0.67832719040524 0.75129334102519 0.01283847830758 88.906 > 27 107 Y 0.67832719040524 0.25129334102519 0.51283847830758 88.906 > 27 108 Y 0.67832719040524 0.75129334102519 0.51283847830758 88.906 > 27 109 Y 0.82167280959476 0.24870665897481 0.26283847830758 88.906 > 28 110 Y 0.82167280959476 0.74870665897481 0.26283847830758 88.906 > 28 111 Y 0.82167280959476 0.24870665897481 0.76283847830758 88.906 > 28 112 Y 0.82167280959476 0.74870665897481 0.76283847830758 88.906 > 28 *113 Hf 0.00673335930447 0.12500000000000 0.46168935037305 178.490 > 29 114 Hf 0.00673335930447 0.62500000000000 0.46168935037305 178.490 > 29 115 Hf 0.00673335930447 0.12500000000000 0.96168935037305 178.490 > 29 116 Hf 0.00673335930447 0.62500000000000 0.96168935037305 178.490 > 29 117 Hf 0.49326664069553 0.37500000000000 0.21168935037305 178.490 > 30 118 Hf 0.49326664069553 0.87500000000000 0.21168935037305 178.490 > 30 119 Hf 0.49326664069553 0.37500000000000 0.71168935037305 178.490 > 30 120 Hf 0.49326664069553 0.87500000000000 0.71168935037305 178.490 > 30 121 Hf 0.99326664069553 0.37500000000000 0.03831064962695 178.490 > 31 122 Hf 0.99326664069553 0.87500000000000 0.03831064962695 178.490 > 31 123 Hf 0.99326664069553 0.37500000000000 0.53831064962695 178.490 > 31 124 Hf 0.99326664069553 0.87500000000000 0.53831064962695 178.490 > 31 125 Hf 0.50673335930447 0.12500000000000 0.28831064962695 178.490 > 32 126 Hf 0.50673335930447 0.62500000000000 0.28831064962695 178.490 > 32 127 Hf 0.50673335930447 0.12500000000000 0.78831064962695 178.490 > 32 128 Hf 0.50673335930447 0.62500000000000 0.78831064962695 178.490 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3762210 0.0000000 0.0000000 0.0000000 9.7896522 0.0000000 0.0000000 0.0000000 9.3604958 -------------------------- Born effective charges -------------------------- 1 S -2.5224766 0.0000000 0.2805984 0.0000000 -2.6497751 0.0000000 -0.2137954 0.0000000 -2.3224659 2 S -2.5224766 0.0000000 -0.2805984 0.0000000 -2.6497751 0.0000000 0.2137954 0.0000000 -2.3224659 3 S -2.5224766 0.0000000 0.2805984 0.0000000 -2.6497751 0.0000000 -0.2137954 0.0000000 -2.3224659 4 S -2.5224766 0.0000000 -0.2805984 0.0000000 -2.6497751 0.0000000 0.2137954 0.0000000 -2.3224659 5 S -2.7930734 0.0000000 -0.0259695 0.0000000 -2.5379315 0.0000000 0.1460413 0.0000000 -2.0846692 6 S -2.7930734 0.0000000 0.0259695 0.0000000 -2.5379315 0.0000000 -0.1460413 0.0000000 -2.0846692 7 S -2.7930734 0.0000000 -0.0259695 0.0000000 -2.5379315 0.0000000 0.1460413 0.0000000 -2.0846692 8 S -2.7930734 0.0000000 0.0259695 0.0000000 -2.5379315 0.0000000 -0.1460413 0.0000000 -2.0846692 9 S -2.1806225 0.0000000 0.1280266 0.0000000 -2.6621832 0.0000000 0.1790982 0.0000000 -2.7465037 10 S -2.1806225 0.0000000 -0.1280266 0.0000000 -2.6621832 0.0000000 -0.1790982 0.0000000 -2.7465037 11 S -2.1806225 0.0000000 0.1280266 0.0000000 -2.6621832 0.0000000 0.1790982 0.0000000 -2.7465037 12 S -2.1806225 0.0000000 -0.1280266 0.0000000 -2.6621832 0.0000000 -0.1790982 0.0000000 -2.7465037 13 S -2.3504981 0.0032549 -0.3628771 -0.0829081 -2.6690954 0.4526151 -0.2605334 0.2691010 -2.1648947 14 S -2.3504981 0.0032549 0.3628771 -0.0829081 -2.6690954 -0.4526151 0.2605334 -0.2691010 -2.1648947 15 S -2.3504981 -0.0032549 -0.3628771 0.0829081 -2.6690954 -0.4526151 -0.2605334 -0.2691010 -2.1648947 16 S -2.3504981 -0.0032549 0.3628771 0.0829081 -2.6690954 0.4526151 0.2605334 0.2691010 -2.1648947 17 S -2.3504981 0.0032549 -0.3628771 -0.0829081 -2.6690954 0.4526151 -0.2605334 0.2691010 -2.1648947 18 S -2.3504981 0.0032549 0.3628771 -0.0829081 -2.6690954 -0.4526151 0.2605334 -0.2691010 -2.1648947 19 S -2.3504981 -0.0032549 -0.3628771 0.0829081 -2.6690954 -0.4526151 -0.2605334 -0.2691010 -2.1648947 20 S -2.3504981 -0.0032549 0.3628771 0.0829081 -2.6690954 0.4526151 0.2605334 0.2691010 -2.1648947 21 Y 3.8650027 -0.1744515 -0.1261614 0.0940196 3.8304951 -0.2258287 -0.0194765 -0.2801887 3.8026352 22 Y 3.8650027 -0.1744515 0.1261614 0.0940196 3.8304951 0.2258287 0.0194765 0.2801887 3.8026352 23 Y 3.8650027 0.1744515 -0.1261614 -0.0940196 3.8304951 0.2258287 -0.0194765 0.2801887 3.8026352 24 Y 3.8650027 0.1744515 0.1261614 -0.0940196 3.8304951 -0.2258287 0.0194765 -0.2801887 3.8026352 25 Y 3.8650027 0.1744515 0.1261614 -0.0940196 3.8304951 -0.2258287 0.0194765 -0.2801887 3.8026352 26 Y 3.8650027 0.1744515 -0.1261614 -0.0940196 3.8304951 0.2258287 -0.0194765 0.2801887 3.8026352 27 Y 3.8650027 -0.1744515 0.1261614 0.0940196 3.8304951 0.2258287 0.0194765 0.2801887 3.8026352 28 Y 3.8650027 -0.1744515 -0.1261614 0.0940196 3.8304951 -0.2258287 -0.0194765 -0.2801887 3.8026352 29 Hf 4.4671634 0.0000000 0.2336471 0.0000000 5.5270904 0.0000000 0.5154241 0.0000000 3.8781578 30 Hf 4.4671634 0.0000000 -0.2336471 0.0000000 5.5270904 0.0000000 -0.5154241 0.0000000 3.8781578 31 Hf 4.4671634 0.0000000 0.2336471 0.0000000 5.5270904 0.0000000 0.5154241 0.0000000 3.8781578 32 Hf 4.4671634 0.0000000 -0.2336471 0.0000000 5.5270904 0.0000000 -0.5154241 0.0000000 3.8781578 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 18), data: (576, 30) @ (30, 18) |-- (76, 70), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.762 Solver_block: 200 / 480 - Time: 0.687 Solver_block: 300 / 480 - Time: 0.683 Solver_block: 400 / 480 - Time: 0.687 Solver_block: 480 / 480 - Time: 0.567 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.481 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 18), data: (576, 30) @ (30, 18) |-- (76, 70), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:35:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:35:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.350799540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.653862760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 7.150700940000002 Atomic positions (fractional): 1 S 0.79156905816163 0.25000000000000 0.81197433030049 32.065 2 S 0.70843094183837 0.75000000000000 0.31197433030049 32.065 3 S 0.20843094183837 0.75000000000000 0.18802566969951 32.065 4 S 0.29156905816162 0.25000000000000 0.68802566969951 32.065 5 S 0.00338390507528 0.25000000000000 0.55211725927469 32.065 6 S 0.49661609492472 0.75000000000000 0.05211725927470 32.065 7 S 0.99661609492472 0.75000000000000 0.44788274072530 32.065 8 S 0.50338390507528 0.25000000000000 0.94788274072531 32.065 9 S 0.68157608150581 0.25000000000000 0.33325717328693 32.065 10 S 0.81842391849419 0.75000000000000 0.83325717328693 32.065 11 S 0.31842391849419 0.75000000000000 0.66674282671307 32.065 12 S 0.18157608150581 0.25000000000000 0.16674282671307 32.065 13 S 0.40783975898149 0.46157709165815 0.33679071748101 32.065 14 S 0.09216024101851 0.53842290834185 0.83679071748101 32.065 15 S 0.59216024101851 0.96157709165815 0.66320928251899 32.065 16 S 0.90783975898149 0.03842290834185 0.16320928251899 32.065 17 S 0.59216024101851 0.53842290834185 0.66320928251899 32.065 18 S 0.90783975898149 0.46157709165815 0.16320928251899 32.065 19 S 0.40783975898149 0.03842290834185 0.33679071748101 32.065 20 S 0.09216024101851 0.96157709165815 0.83679071748101 32.065 21 Y 0.17832719040524 0.50258668205039 0.47432304338483 88.906 22 Y 0.32167280959476 0.49741331794961 0.97432304338483 88.906 23 Y 0.82167280959476 0.00258668205039 0.52567695661517 88.906 24 Y 0.67832719040524 0.99741331794961 0.02567695661517 88.906 25 Y 0.32167280959476 0.00258668205039 0.97432304338483 88.906 26 Y 0.17832719040524 0.99741331794961 0.47432304338483 88.906 27 Y 0.67832719040524 0.50258668205039 0.02567695661517 88.906 28 Y 0.82167280959476 0.49741331794961 0.52567695661517 88.906 29 Hf 0.00673335930447 0.25000000000000 0.92337870074610 178.490 30 Hf 0.49326664069553 0.75000000000000 0.42337870074610 178.490 31 Hf 0.99326664069553 0.75000000000000 0.07662129925390 178.490 32 Hf 0.50673335930447 0.25000000000000 0.57662129925390 178.490 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.350799540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.307725520000004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.301401880000004 Atomic positions (fractional): 1 S 0.79156905816163 0.12500000000000 0.40598716515025 32.065 > 1 2 S 0.79156905816163 0.62500000000000 0.40598716515025 32.065 > 1 3 S 0.79156905816163 0.12500000000000 0.90598716515025 32.065 > 1 4 S 0.79156905816163 0.62500000000000 0.90598716515025 32.065 > 1 5 S 0.70843094183837 0.37500000000000 0.15598716515025 32.065 > 5 6 S 0.70843094183837 0.87500000000000 0.15598716515025 32.065 > 5 7 S 0.70843094183837 0.37500000000000 0.65598716515025 32.065 > 5 8 S 0.70843094183837 0.87500000000000 0.65598716515025 32.065 > 5 9 S 0.20843094183837 0.37500000000000 0.09401283484975 32.065 > 9 10 S 0.20843094183837 0.87500000000000 0.09401283484975 32.065 > 9 11 S 0.20843094183837 0.37500000000000 0.59401283484975 32.065 > 9 12 S 0.20843094183837 0.87500000000000 0.59401283484975 32.065 > 9 13 S 0.29156905816162 0.12500000000000 0.34401283484975 32.065 > 13 14 S 0.29156905816162 0.62500000000000 0.34401283484975 32.065 > 13 15 S 0.29156905816162 0.12500000000000 0.84401283484975 32.065 > 13 16 S 0.29156905816162 0.62500000000000 0.84401283484975 32.065 > 13 17 S 0.00338390507528 0.12500000000000 0.27605862963735 32.065 > 17 18 S 0.00338390507528 0.62500000000000 0.27605862963735 32.065 > 17 19 S 0.00338390507528 0.12500000000000 0.77605862963735 32.065 > 17 20 S 0.00338390507528 0.62500000000000 0.77605862963735 32.065 > 17 21 S 0.49661609492472 0.37500000000000 0.02605862963735 32.065 > 21 22 S 0.49661609492472 0.87500000000000 0.02605862963735 32.065 > 21 23 S 0.49661609492472 0.37500000000000 0.52605862963735 32.065 > 21 24 S 0.49661609492472 0.87500000000000 0.52605862963735 32.065 > 21 25 S 0.99661609492472 0.37500000000000 0.22394137036265 32.065 > 25 26 S 0.99661609492472 0.87500000000000 0.22394137036265 32.065 > 25 27 S 0.99661609492472 0.37500000000000 0.72394137036265 32.065 > 25 28 S 0.99661609492472 0.87500000000000 0.72394137036265 32.065 > 25 29 S 0.50338390507528 0.12500000000000 0.47394137036265 32.065 > 29 30 S 0.50338390507528 0.62500000000000 0.47394137036265 32.065 > 29 31 S 0.50338390507528 0.12500000000000 0.97394137036265 32.065 > 29 32 S 0.50338390507528 0.62500000000000 0.97394137036265 32.065 > 29 33 S 0.68157608150581 0.12500000000000 0.16662858664346 32.065 > 33 34 S 0.68157608150581 0.62500000000000 0.16662858664346 32.065 > 33 35 S 0.68157608150581 0.12500000000000 0.66662858664346 32.065 > 33 36 S 0.68157608150581 0.62500000000000 0.66662858664346 32.065 > 33 37 S 0.81842391849419 0.37500000000000 0.41662858664346 32.065 > 37 38 S 0.81842391849419 0.87500000000000 0.41662858664346 32.065 > 37 39 S 0.81842391849419 0.37500000000000 0.91662858664346 32.065 > 37 40 S 0.81842391849419 0.87500000000000 0.91662858664346 32.065 > 37 41 S 0.31842391849419 0.37500000000000 0.33337141335654 32.065 > 41 42 S 0.31842391849419 0.87500000000000 0.33337141335654 32.065 > 41 43 S 0.31842391849419 0.37500000000000 0.83337141335654 32.065 > 41 44 S 0.31842391849419 0.87500000000000 0.83337141335654 32.065 > 41 45 S 0.18157608150581 0.12500000000000 0.08337141335654 32.065 > 45 46 S 0.18157608150581 0.62500000000000 0.08337141335654 32.065 > 45 47 S 0.18157608150581 0.12500000000000 0.58337141335654 32.065 > 45 48 S 0.18157608150581 0.62500000000000 0.58337141335654 32.065 > 45 49 S 0.40783975898149 0.23078854582907 0.16839535874051 32.065 > 49 50 S 0.40783975898149 0.73078854582908 0.16839535874051 32.065 > 49 51 S 0.40783975898149 0.23078854582907 0.66839535874051 32.065 > 49 52 S 0.40783975898149 0.73078854582908 0.66839535874051 32.065 > 49 53 S 0.09216024101851 0.26921145417093 0.41839535874050 32.065 > 53 54 S 0.09216024101851 0.76921145417092 0.41839535874050 32.065 > 53 55 S 0.09216024101851 0.26921145417093 0.91839535874050 32.065 > 53 56 S 0.09216024101851 0.76921145417092 0.91839535874050 32.065 > 53 57 S 0.59216024101851 0.48078854582907 0.33160464125950 32.065 > 57 58 S 0.59216024101851 0.98078854582908 0.33160464125950 32.065 > 57 59 S 0.59216024101851 0.48078854582907 0.83160464125950 32.065 > 57 60 S 0.59216024101851 0.98078854582908 0.83160464125950 32.065 > 57 61 S 0.90783975898149 0.01921145417092 0.08160464125950 32.065 > 61 62 S 0.90783975898149 0.51921145417092 0.08160464125950 32.065 > 61 63 S 0.90783975898149 0.01921145417092 0.58160464125949 32.065 > 61 64 S 0.90783975898149 0.51921145417092 0.58160464125949 32.065 > 61 65 S 0.59216024101851 0.26921145417093 0.33160464125950 32.065 > 65 66 S 0.59216024101851 0.76921145417092 0.33160464125950 32.065 > 65 67 S 0.59216024101851 0.26921145417093 0.83160464125950 32.065 > 65 68 S 0.59216024101851 0.76921145417092 0.83160464125950 32.065 > 65 69 S 0.90783975898149 0.23078854582907 0.08160464125950 32.065 > 69 70 S 0.90783975898149 0.73078854582908 0.08160464125950 32.065 > 69 71 S 0.90783975898149 0.23078854582907 0.58160464125949 32.065 > 69 72 S 0.90783975898149 0.73078854582908 0.58160464125949 32.065 > 69 73 S 0.40783975898149 0.01921145417092 0.16839535874051 32.065 > 73 74 S 0.40783975898149 0.51921145417092 0.16839535874051 32.065 > 73 75 S 0.40783975898149 0.01921145417092 0.66839535874051 32.065 > 73 76 S 0.40783975898149 0.51921145417092 0.66839535874051 32.065 > 73 77 S 0.09216024101851 0.48078854582907 0.41839535874050 32.065 > 77 78 S 0.09216024101851 0.98078854582908 0.41839535874050 32.065 > 77 79 S 0.09216024101851 0.48078854582907 0.91839535874050 32.065 > 77 80 S 0.09216024101851 0.98078854582908 0.91839535874050 32.065 > 77 81 Y 0.17832719040524 0.25129334102519 0.23716152169242 88.906 > 81 82 Y 0.17832719040524 0.75129334102519 0.23716152169242 88.906 > 81 83 Y 0.17832719040524 0.25129334102519 0.73716152169242 88.906 > 81 84 Y 0.17832719040524 0.75129334102519 0.73716152169242 88.906 > 81 85 Y 0.32167280959476 0.24870665897481 0.48716152169242 88.906 > 85 86 Y 0.32167280959476 0.74870665897481 0.48716152169242 88.906 > 85 87 Y 0.32167280959476 0.24870665897481 0.98716152169242 88.906 > 85 88 Y 0.32167280959476 0.74870665897481 0.98716152169242 88.906 > 85 89 Y 0.82167280959476 0.00129334102519 0.26283847830758 88.906 > 89 90 Y 0.82167280959476 0.50129334102519 0.26283847830758 88.906 > 89 91 Y 0.82167280959476 0.00129334102519 0.76283847830758 88.906 > 89 92 Y 0.82167280959476 0.50129334102519 0.76283847830758 88.906 > 89 93 Y 0.67832719040524 0.49870665897481 0.01283847830758 88.906 > 93 94 Y 0.67832719040524 0.99870665897481 0.01283847830758 88.906 > 93 95 Y 0.67832719040524 0.49870665897481 0.51283847830758 88.906 > 93 96 Y 0.67832719040524 0.99870665897481 0.51283847830758 88.906 > 93 97 Y 0.32167280959476 0.00129334102519 0.48716152169242 88.906 > 97 98 Y 0.32167280959476 0.50129334102519 0.48716152169242 88.906 > 97 99 Y 0.32167280959476 0.00129334102519 0.98716152169242 88.906 > 97 100 Y 0.32167280959476 0.50129334102519 0.98716152169242 88.906 > 97 101 Y 0.17832719040524 0.49870665897481 0.23716152169242 88.906 > 101 102 Y 0.17832719040524 0.99870665897481 0.23716152169242 88.906 > 101 103 Y 0.17832719040524 0.49870665897481 0.73716152169242 88.906 > 101 104 Y 0.17832719040524 0.99870665897481 0.73716152169242 88.906 > 101 105 Y 0.67832719040524 0.25129334102519 0.01283847830758 88.906 > 105 106 Y 0.67832719040524 0.75129334102519 0.01283847830758 88.906 > 105 107 Y 0.67832719040524 0.25129334102519 0.51283847830758 88.906 > 105 108 Y 0.67832719040524 0.75129334102519 0.51283847830758 88.906 > 105 109 Y 0.82167280959476 0.24870665897481 0.26283847830758 88.906 > 109 110 Y 0.82167280959476 0.74870665897481 0.26283847830758 88.906 > 109 111 Y 0.82167280959476 0.24870665897481 0.76283847830758 88.906 > 109 112 Y 0.82167280959476 0.74870665897481 0.76283847830758 88.906 > 109 113 Hf 0.00673335930447 0.12500000000000 0.46168935037305 178.490 > 113 114 Hf 0.00673335930447 0.62500000000000 0.46168935037305 178.490 > 113 115 Hf 0.00673335930447 0.12500000000000 0.96168935037305 178.490 > 113 116 Hf 0.00673335930447 0.62500000000000 0.96168935037305 178.490 > 113 117 Hf 0.49326664069553 0.37500000000000 0.21168935037305 178.490 > 117 118 Hf 0.49326664069553 0.87500000000000 0.21168935037305 178.490 > 117 119 Hf 0.49326664069553 0.37500000000000 0.71168935037305 178.490 > 117 120 Hf 0.49326664069553 0.87500000000000 0.71168935037305 178.490 > 117 121 Hf 0.99326664069553 0.37500000000000 0.03831064962695 178.490 > 121 122 Hf 0.99326664069553 0.87500000000000 0.03831064962695 178.490 > 121 123 Hf 0.99326664069553 0.37500000000000 0.53831064962695 178.490 > 121 124 Hf 0.99326664069553 0.87500000000000 0.53831064962695 178.490 > 121 125 Hf 0.50673335930447 0.12500000000000 0.28831064962695 178.490 > 125 126 Hf 0.50673335930447 0.62500000000000 0.28831064962695 178.490 > 125 127 Hf 0.50673335930447 0.12500000000000 0.78831064962695 178.490 > 125 128 Hf 0.50673335930447 0.62500000000000 0.78831064962695 178.490 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3762210 0.0000000 0.0000000 0.0000000 9.7896522 0.0000000 0.0000000 0.0000000 9.3604958 -------------------------- Born effective charges -------------------------- 1 S -2.5224766 0.0000000 0.2805984 0.0000000 -2.6497751 0.0000000 -0.2137954 0.0000000 -2.3224659 2 S -2.5224766 0.0000000 -0.2805984 0.0000000 -2.6497751 0.0000000 0.2137954 0.0000000 -2.3224659 3 S -2.5224766 0.0000000 0.2805984 0.0000000 -2.6497751 0.0000000 -0.2137954 0.0000000 -2.3224659 4 S -2.5224766 0.0000000 -0.2805984 0.0000000 -2.6497751 0.0000000 0.2137954 0.0000000 -2.3224659 5 S -2.7930734 0.0000000 -0.0259695 0.0000000 -2.5379315 0.0000000 0.1460413 0.0000000 -2.0846692 6 S -2.7930734 0.0000000 0.0259695 0.0000000 -2.5379315 0.0000000 -0.1460413 0.0000000 -2.0846692 7 S -2.7930734 0.0000000 -0.0259695 0.0000000 -2.5379315 0.0000000 0.1460413 0.0000000 -2.0846692 8 S -2.7930734 0.0000000 0.0259695 0.0000000 -2.5379315 0.0000000 -0.1460413 0.0000000 -2.0846692 9 S -2.1806225 0.0000000 0.1280266 0.0000000 -2.6621832 0.0000000 0.1790982 0.0000000 -2.7465037 10 S -2.1806225 0.0000000 -0.1280266 0.0000000 -2.6621832 0.0000000 -0.1790982 0.0000000 -2.7465037 11 S -2.1806225 0.0000000 0.1280266 0.0000000 -2.6621832 0.0000000 0.1790982 0.0000000 -2.7465037 12 S -2.1806225 0.0000000 -0.1280266 0.0000000 -2.6621832 0.0000000 -0.1790982 0.0000000 -2.7465037 13 S -2.3504981 0.0032549 -0.3628771 -0.0829081 -2.6690954 0.4526151 -0.2605334 0.2691010 -2.1648947 14 S -2.3504981 0.0032549 0.3628771 -0.0829081 -2.6690954 -0.4526151 0.2605334 -0.2691010 -2.1648947 15 S -2.3504981 -0.0032549 -0.3628771 0.0829081 -2.6690954 -0.4526151 -0.2605334 -0.2691010 -2.1648947 16 S -2.3504981 -0.0032549 0.3628771 0.0829081 -2.6690954 0.4526151 0.2605334 0.2691010 -2.1648947 17 S -2.3504981 0.0032549 -0.3628771 -0.0829081 -2.6690954 0.4526151 -0.2605334 0.2691010 -2.1648947 18 S -2.3504981 0.0032549 0.3628771 -0.0829081 -2.6690954 -0.4526151 0.2605334 -0.2691010 -2.1648947 19 S -2.3504981 -0.0032549 -0.3628771 0.0829081 -2.6690954 -0.4526151 -0.2605334 -0.2691010 -2.1648947 20 S -2.3504981 -0.0032549 0.3628771 0.0829081 -2.6690954 0.4526151 0.2605334 0.2691010 -2.1648947 21 Y 3.8650027 -0.1744515 -0.1261614 0.0940196 3.8304951 -0.2258287 -0.0194765 -0.2801887 3.8026352 22 Y 3.8650027 -0.1744515 0.1261614 0.0940196 3.8304951 0.2258287 0.0194765 0.2801887 3.8026352 23 Y 3.8650027 0.1744515 -0.1261614 -0.0940196 3.8304951 0.2258287 -0.0194765 0.2801887 3.8026352 24 Y 3.8650027 0.1744515 0.1261614 -0.0940196 3.8304951 -0.2258287 0.0194765 -0.2801887 3.8026352 25 Y 3.8650027 0.1744515 0.1261614 -0.0940196 3.8304951 -0.2258287 0.0194765 -0.2801887 3.8026352 26 Y 3.8650027 0.1744515 -0.1261614 -0.0940196 3.8304951 0.2258287 -0.0194765 0.2801887 3.8026352 27 Y 3.8650027 -0.1744515 0.1261614 0.0940196 3.8304951 0.2258287 0.0194765 0.2801887 3.8026352 28 Y 3.8650027 -0.1744515 -0.1261614 0.0940196 3.8304951 -0.2258287 -0.0194765 -0.2801887 3.8026352 29 Hf 4.4671634 0.0000000 0.2336471 0.0000000 5.5270904 0.0000000 0.5154241 0.0000000 3.8781578 30 Hf 4.4671634 0.0000000 -0.2336471 0.0000000 5.5270904 0.0000000 -0.5154241 0.0000000 3.8781578 31 Hf 4.4671634 0.0000000 0.2336471 0.0000000 5.5270904 0.0000000 0.5154241 0.0000000 3.8781578 32 Hf 4.4671634 0.0000000 -0.2336471 0.0000000 5.5270904 0.0000000 -0.5154241 0.0000000 3.8781578 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (yzy) 0.00000003 (yzy) 0.00000003 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (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 02:35:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:35:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.350799540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.653862760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 7.150700940000002 Atomic positions (fractional): 1 S 0.79156905816163 0.25000000000000 0.81197433030049 32.065 2 S 0.70843094183837 0.75000000000000 0.31197433030049 32.065 3 S 0.20843094183837 0.75000000000000 0.18802566969951 32.065 4 S 0.29156905816162 0.25000000000000 0.68802566969951 32.065 5 S 0.00338390507528 0.25000000000000 0.55211725927469 32.065 6 S 0.49661609492472 0.75000000000000 0.05211725927470 32.065 7 S 0.99661609492472 0.75000000000000 0.44788274072530 32.065 8 S 0.50338390507528 0.25000000000000 0.94788274072531 32.065 9 S 0.68157608150581 0.25000000000000 0.33325717328693 32.065 10 S 0.81842391849419 0.75000000000000 0.83325717328693 32.065 11 S 0.31842391849419 0.75000000000000 0.66674282671307 32.065 12 S 0.18157608150581 0.25000000000000 0.16674282671307 32.065 13 S 0.40783975898149 0.46157709165815 0.33679071748101 32.065 14 S 0.09216024101851 0.53842290834185 0.83679071748101 32.065 15 S 0.59216024101851 0.96157709165815 0.66320928251899 32.065 16 S 0.90783975898149 0.03842290834185 0.16320928251899 32.065 17 S 0.59216024101851 0.53842290834185 0.66320928251899 32.065 18 S 0.90783975898149 0.46157709165815 0.16320928251899 32.065 19 S 0.40783975898149 0.03842290834185 0.33679071748101 32.065 20 S 0.09216024101851 0.96157709165815 0.83679071748101 32.065 21 Y 0.17832719040524 0.50258668205039 0.47432304338483 88.906 22 Y 0.32167280959476 0.49741331794961 0.97432304338483 88.906 23 Y 0.82167280959476 0.00258668205039 0.52567695661517 88.906 24 Y 0.67832719040524 0.99741331794961 0.02567695661517 88.906 25 Y 0.32167280959476 0.00258668205039 0.97432304338483 88.906 26 Y 0.17832719040524 0.99741331794961 0.47432304338483 88.906 27 Y 0.67832719040524 0.50258668205039 0.02567695661517 88.906 28 Y 0.82167280959476 0.49741331794961 0.52567695661517 88.906 29 Hf 0.00673335930447 0.25000000000000 0.92337870074610 178.490 30 Hf 0.49326664069553 0.75000000000000 0.42337870074610 178.490 31 Hf 0.99326664069553 0.75000000000000 0.07662129925390 178.490 32 Hf 0.50673335930447 0.25000000000000 0.57662129925390 178.490 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.350799540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.307725520000004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.301401880000004 Atomic positions (fractional): 1 S 0.79156905816163 0.12500000000000 0.40598716515025 32.065 > 1 2 S 0.79156905816163 0.62500000000000 0.40598716515025 32.065 > 1 3 S 0.79156905816163 0.12500000000000 0.90598716515025 32.065 > 1 4 S 0.79156905816163 0.62500000000000 0.90598716515025 32.065 > 1 5 S 0.70843094183837 0.37500000000000 0.15598716515025 32.065 > 5 6 S 0.70843094183837 0.87500000000000 0.15598716515025 32.065 > 5 7 S 0.70843094183837 0.37500000000000 0.65598716515025 32.065 > 5 8 S 0.70843094183837 0.87500000000000 0.65598716515025 32.065 > 5 9 S 0.20843094183837 0.37500000000000 0.09401283484975 32.065 > 9 10 S 0.20843094183837 0.87500000000000 0.09401283484975 32.065 > 9 11 S 0.20843094183837 0.37500000000000 0.59401283484975 32.065 > 9 12 S 0.20843094183837 0.87500000000000 0.59401283484975 32.065 > 9 13 S 0.29156905816162 0.12500000000000 0.34401283484975 32.065 > 13 14 S 0.29156905816162 0.62500000000000 0.34401283484975 32.065 > 13 15 S 0.29156905816162 0.12500000000000 0.84401283484975 32.065 > 13 16 S 0.29156905816162 0.62500000000000 0.84401283484975 32.065 > 13 17 S 0.00338390507528 0.12500000000000 0.27605862963735 32.065 > 17 18 S 0.00338390507528 0.62500000000000 0.27605862963735 32.065 > 17 19 S 0.00338390507528 0.12500000000000 0.77605862963735 32.065 > 17 20 S 0.00338390507528 0.62500000000000 0.77605862963735 32.065 > 17 21 S 0.49661609492472 0.37500000000000 0.02605862963735 32.065 > 21 22 S 0.49661609492472 0.87500000000000 0.02605862963735 32.065 > 21 23 S 0.49661609492472 0.37500000000000 0.52605862963735 32.065 > 21 24 S 0.49661609492472 0.87500000000000 0.52605862963735 32.065 > 21 25 S 0.99661609492472 0.37500000000000 0.22394137036265 32.065 > 25 26 S 0.99661609492472 0.87500000000000 0.22394137036265 32.065 > 25 27 S 0.99661609492472 0.37500000000000 0.72394137036265 32.065 > 25 28 S 0.99661609492472 0.87500000000000 0.72394137036265 32.065 > 25 29 S 0.50338390507528 0.12500000000000 0.47394137036265 32.065 > 29 30 S 0.50338390507528 0.62500000000000 0.47394137036265 32.065 > 29 31 S 0.50338390507528 0.12500000000000 0.97394137036265 32.065 > 29 32 S 0.50338390507528 0.62500000000000 0.97394137036265 32.065 > 29 33 S 0.68157608150581 0.12500000000000 0.16662858664346 32.065 > 33 34 S 0.68157608150581 0.62500000000000 0.16662858664346 32.065 > 33 35 S 0.68157608150581 0.12500000000000 0.66662858664346 32.065 > 33 36 S 0.68157608150581 0.62500000000000 0.66662858664346 32.065 > 33 37 S 0.81842391849419 0.37500000000000 0.41662858664346 32.065 > 37 38 S 0.81842391849419 0.87500000000000 0.41662858664346 32.065 > 37 39 S 0.81842391849419 0.37500000000000 0.91662858664346 32.065 > 37 40 S 0.81842391849419 0.87500000000000 0.91662858664346 32.065 > 37 41 S 0.31842391849419 0.37500000000000 0.33337141335654 32.065 > 41 42 S 0.31842391849419 0.87500000000000 0.33337141335654 32.065 > 41 43 S 0.31842391849419 0.37500000000000 0.83337141335654 32.065 > 41 44 S 0.31842391849419 0.87500000000000 0.83337141335654 32.065 > 41 45 S 0.18157608150581 0.12500000000000 0.08337141335654 32.065 > 45 46 S 0.18157608150581 0.62500000000000 0.08337141335654 32.065 > 45 47 S 0.18157608150581 0.12500000000000 0.58337141335654 32.065 > 45 48 S 0.18157608150581 0.62500000000000 0.58337141335654 32.065 > 45 49 S 0.40783975898149 0.23078854582907 0.16839535874051 32.065 > 49 50 S 0.40783975898149 0.73078854582908 0.16839535874051 32.065 > 49 51 S 0.40783975898149 0.23078854582907 0.66839535874051 32.065 > 49 52 S 0.40783975898149 0.73078854582908 0.66839535874051 32.065 > 49 53 S 0.09216024101851 0.26921145417093 0.41839535874050 32.065 > 53 54 S 0.09216024101851 0.76921145417092 0.41839535874050 32.065 > 53 55 S 0.09216024101851 0.26921145417093 0.91839535874050 32.065 > 53 56 S 0.09216024101851 0.76921145417092 0.91839535874050 32.065 > 53 57 S 0.59216024101851 0.48078854582907 0.33160464125950 32.065 > 57 58 S 0.59216024101851 0.98078854582908 0.33160464125950 32.065 > 57 59 S 0.59216024101851 0.48078854582907 0.83160464125950 32.065 > 57 60 S 0.59216024101851 0.98078854582908 0.83160464125950 32.065 > 57 61 S 0.90783975898149 0.01921145417092 0.08160464125950 32.065 > 61 62 S 0.90783975898149 0.51921145417092 0.08160464125950 32.065 > 61 63 S 0.90783975898149 0.01921145417092 0.58160464125949 32.065 > 61 64 S 0.90783975898149 0.51921145417092 0.58160464125949 32.065 > 61 65 S 0.59216024101851 0.26921145417093 0.33160464125950 32.065 > 65 66 S 0.59216024101851 0.76921145417092 0.33160464125950 32.065 > 65 67 S 0.59216024101851 0.26921145417093 0.83160464125950 32.065 > 65 68 S 0.59216024101851 0.76921145417092 0.83160464125950 32.065 > 65 69 S 0.90783975898149 0.23078854582907 0.08160464125950 32.065 > 69 70 S 0.90783975898149 0.73078854582908 0.08160464125950 32.065 > 69 71 S 0.90783975898149 0.23078854582907 0.58160464125949 32.065 > 69 72 S 0.90783975898149 0.73078854582908 0.58160464125949 32.065 > 69 73 S 0.40783975898149 0.01921145417092 0.16839535874051 32.065 > 73 74 S 0.40783975898149 0.51921145417092 0.16839535874051 32.065 > 73 75 S 0.40783975898149 0.01921145417092 0.66839535874051 32.065 > 73 76 S 0.40783975898149 0.51921145417092 0.66839535874051 32.065 > 73 77 S 0.09216024101851 0.48078854582907 0.41839535874050 32.065 > 77 78 S 0.09216024101851 0.98078854582908 0.41839535874050 32.065 > 77 79 S 0.09216024101851 0.48078854582907 0.91839535874050 32.065 > 77 80 S 0.09216024101851 0.98078854582908 0.91839535874050 32.065 > 77 81 Y 0.17832719040524 0.25129334102519 0.23716152169242 88.906 > 81 82 Y 0.17832719040524 0.75129334102519 0.23716152169242 88.906 > 81 83 Y 0.17832719040524 0.25129334102519 0.73716152169242 88.906 > 81 84 Y 0.17832719040524 0.75129334102519 0.73716152169242 88.906 > 81 85 Y 0.32167280959476 0.24870665897481 0.48716152169242 88.906 > 85 86 Y 0.32167280959476 0.74870665897481 0.48716152169242 88.906 > 85 87 Y 0.32167280959476 0.24870665897481 0.98716152169242 88.906 > 85 88 Y 0.32167280959476 0.74870665897481 0.98716152169242 88.906 > 85 89 Y 0.82167280959476 0.00129334102519 0.26283847830758 88.906 > 89 90 Y 0.82167280959476 0.50129334102519 0.26283847830758 88.906 > 89 91 Y 0.82167280959476 0.00129334102519 0.76283847830758 88.906 > 89 92 Y 0.82167280959476 0.50129334102519 0.76283847830758 88.906 > 89 93 Y 0.67832719040524 0.49870665897481 0.01283847830758 88.906 > 93 94 Y 0.67832719040524 0.99870665897481 0.01283847830758 88.906 > 93 95 Y 0.67832719040524 0.49870665897481 0.51283847830758 88.906 > 93 96 Y 0.67832719040524 0.99870665897481 0.51283847830758 88.906 > 93 97 Y 0.32167280959476 0.00129334102519 0.48716152169242 88.906 > 97 98 Y 0.32167280959476 0.50129334102519 0.48716152169242 88.906 > 97 99 Y 0.32167280959476 0.00129334102519 0.98716152169242 88.906 > 97 100 Y 0.32167280959476 0.50129334102519 0.98716152169242 88.906 > 97 101 Y 0.17832719040524 0.49870665897481 0.23716152169242 88.906 > 101 102 Y 0.17832719040524 0.99870665897481 0.23716152169242 88.906 > 101 103 Y 0.17832719040524 0.49870665897481 0.73716152169242 88.906 > 101 104 Y 0.17832719040524 0.99870665897481 0.73716152169242 88.906 > 101 105 Y 0.67832719040524 0.25129334102519 0.01283847830758 88.906 > 105 106 Y 0.67832719040524 0.75129334102519 0.01283847830758 88.906 > 105 107 Y 0.67832719040524 0.25129334102519 0.51283847830758 88.906 > 105 108 Y 0.67832719040524 0.75129334102519 0.51283847830758 88.906 > 105 109 Y 0.82167280959476 0.24870665897481 0.26283847830758 88.906 > 109 110 Y 0.82167280959476 0.74870665897481 0.26283847830758 88.906 > 109 111 Y 0.82167280959476 0.24870665897481 0.76283847830758 88.906 > 109 112 Y 0.82167280959476 0.74870665897481 0.76283847830758 88.906 > 109 113 Hf 0.00673335930447 0.12500000000000 0.46168935037305 178.490 > 113 114 Hf 0.00673335930447 0.62500000000000 0.46168935037305 178.490 > 113 115 Hf 0.00673335930447 0.12500000000000 0.96168935037305 178.490 > 113 116 Hf 0.00673335930447 0.62500000000000 0.96168935037305 178.490 > 113 117 Hf 0.49326664069553 0.37500000000000 0.21168935037305 178.490 > 117 118 Hf 0.49326664069553 0.87500000000000 0.21168935037305 178.490 > 117 119 Hf 0.49326664069553 0.37500000000000 0.71168935037305 178.490 > 117 120 Hf 0.49326664069553 0.87500000000000 0.71168935037305 178.490 > 117 121 Hf 0.99326664069553 0.37500000000000 0.03831064962695 178.490 > 121 122 Hf 0.99326664069553 0.87500000000000 0.03831064962695 178.490 > 121 123 Hf 0.99326664069553 0.37500000000000 0.53831064962695 178.490 > 121 124 Hf 0.99326664069553 0.87500000000000 0.53831064962695 178.490 > 121 125 Hf 0.50673335930447 0.12500000000000 0.28831064962695 178.490 > 125 126 Hf 0.50673335930447 0.62500000000000 0.28831064962695 178.490 > 125 127 Hf 0.50673335930447 0.12500000000000 0.78831064962695 178.490 > 125 128 Hf 0.50673335930447 0.62500000000000 0.78831064962695 178.490 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3762210 0.0000000 0.0000000 0.0000000 9.7896522 0.0000000 0.0000000 0.0000000 9.3604958 -------------------------- Born effective charges -------------------------- 1 S -2.5224766 0.0000000 0.2805984 0.0000000 -2.6497751 0.0000000 -0.2137954 0.0000000 -2.3224659 2 S -2.5224766 0.0000000 -0.2805984 0.0000000 -2.6497751 0.0000000 0.2137954 0.0000000 -2.3224659 3 S -2.5224766 0.0000000 0.2805984 0.0000000 -2.6497751 0.0000000 -0.2137954 0.0000000 -2.3224659 4 S -2.5224766 0.0000000 -0.2805984 0.0000000 -2.6497751 0.0000000 0.2137954 0.0000000 -2.3224659 5 S -2.7930734 0.0000000 -0.0259695 0.0000000 -2.5379315 0.0000000 0.1460413 0.0000000 -2.0846692 6 S -2.7930734 0.0000000 0.0259695 0.0000000 -2.5379315 0.0000000 -0.1460413 0.0000000 -2.0846692 7 S -2.7930734 0.0000000 -0.0259695 0.0000000 -2.5379315 0.0000000 0.1460413 0.0000000 -2.0846692 8 S -2.7930734 0.0000000 0.0259695 0.0000000 -2.5379315 0.0000000 -0.1460413 0.0000000 -2.0846692 9 S -2.1806225 0.0000000 0.1280266 0.0000000 -2.6621832 0.0000000 0.1790982 0.0000000 -2.7465037 10 S -2.1806225 0.0000000 -0.1280266 0.0000000 -2.6621832 0.0000000 -0.1790982 0.0000000 -2.7465037 11 S -2.1806225 0.0000000 0.1280266 0.0000000 -2.6621832 0.0000000 0.1790982 0.0000000 -2.7465037 12 S -2.1806225 0.0000000 -0.1280266 0.0000000 -2.6621832 0.0000000 -0.1790982 0.0000000 -2.7465037 13 S -2.3504981 0.0032549 -0.3628771 -0.0829081 -2.6690954 0.4526151 -0.2605334 0.2691010 -2.1648947 14 S -2.3504981 0.0032549 0.3628771 -0.0829081 -2.6690954 -0.4526151 0.2605334 -0.2691010 -2.1648947 15 S -2.3504981 -0.0032549 -0.3628771 0.0829081 -2.6690954 -0.4526151 -0.2605334 -0.2691010 -2.1648947 16 S -2.3504981 -0.0032549 0.3628771 0.0829081 -2.6690954 0.4526151 0.2605334 0.2691010 -2.1648947 17 S -2.3504981 0.0032549 -0.3628771 -0.0829081 -2.6690954 0.4526151 -0.2605334 0.2691010 -2.1648947 18 S -2.3504981 0.0032549 0.3628771 -0.0829081 -2.6690954 -0.4526151 0.2605334 -0.2691010 -2.1648947 19 S -2.3504981 -0.0032549 -0.3628771 0.0829081 -2.6690954 -0.4526151 -0.2605334 -0.2691010 -2.1648947 20 S -2.3504981 -0.0032549 0.3628771 0.0829081 -2.6690954 0.4526151 0.2605334 0.2691010 -2.1648947 21 Y 3.8650027 -0.1744515 -0.1261614 0.0940196 3.8304951 -0.2258287 -0.0194765 -0.2801887 3.8026352 22 Y 3.8650027 -0.1744515 0.1261614 0.0940196 3.8304951 0.2258287 0.0194765 0.2801887 3.8026352 23 Y 3.8650027 0.1744515 -0.1261614 -0.0940196 3.8304951 0.2258287 -0.0194765 0.2801887 3.8026352 24 Y 3.8650027 0.1744515 0.1261614 -0.0940196 3.8304951 -0.2258287 0.0194765 -0.2801887 3.8026352 25 Y 3.8650027 0.1744515 0.1261614 -0.0940196 3.8304951 -0.2258287 0.0194765 -0.2801887 3.8026352 26 Y 3.8650027 0.1744515 -0.1261614 -0.0940196 3.8304951 0.2258287 -0.0194765 0.2801887 3.8026352 27 Y 3.8650027 -0.1744515 0.1261614 0.0940196 3.8304951 0.2258287 0.0194765 0.2801887 3.8026352 28 Y 3.8650027 -0.1744515 -0.1261614 0.0940196 3.8304951 -0.2258287 -0.0194765 -0.2801887 3.8026352 29 Hf 4.4671634 0.0000000 0.2336471 0.0000000 5.5270904 0.0000000 0.5154241 0.0000000 3.8781578 30 Hf 4.4671634 0.0000000 -0.2336471 0.0000000 5.5270904 0.0000000 -0.5154241 0.0000000 3.8781578 31 Hf 4.4671634 0.0000000 0.2336471 0.0000000 5.5270904 0.0000000 0.5154241 0.0000000 3.8781578 32 Hf 4.4671634 0.0000000 -0.2336471 0.0000000 5.5270904 0.0000000 -0.5154241 0.0000000 3.8781578 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yzy) 0.00000003 (yzy) 0.00000003 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 7 ] 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: 303, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 48 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 2.021 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.393 ( 0.000 0.000 0.000) 0.000 5.525 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.707 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.859 ( 0.000 0.000 0.000) 0.000 6.023 ( 0.000 0.000 0.000) 0.000 6.041 ( 0.000 0.000 0.000) 0.000 6.201 ( 0.000 0.000 0.000) 0.000 6.264 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 6.648 ( 0.000 0.000 0.000) 0.000 6.655 ( 0.000 0.000 0.000) 0.000 6.662 ( 0.000 0.000 0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 6.942 ( 0.000 0.000 0.000) 0.000 6.942 ( 0.000 0.000 0.000) 0.000 6.947 ( 0.000 0.000 0.000) 0.000 6.959 ( 0.000 0.000 0.000) 0.000 6.979 ( 0.000 0.000 0.000) 0.000 7.180 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.461 ( 0.000 0.000 0.000) 0.000 7.515 ( 0.000 0.000 0.000) 0.000 7.542 ( 0.000 0.000 0.000) 0.000 7.682 ( 0.000 0.000 0.000) 0.000 7.758 ( 0.000 0.000 0.000) 0.000 7.825 ( 0.000 0.000 0.000) 0.000 7.866 ( 0.000 0.000 0.000) 0.000 7.879 ( 0.000 0.000 0.000) 0.000 7.964 ( 0.000 0.000 0.000) 0.000 8.092 ( 0.000 0.000 0.000) 0.000 8.203 ( 0.000 0.000 0.000) 0.000 8.292 ( 0.000 0.000 0.000) 0.000 8.496 ( 0.000 0.000 0.000) 0.000 8.524 ( 0.000 0.000 0.000) 0.000 8.662 ( 0.000 0.000 0.000) 0.000 8.893 ( 0.000 0.000 0.000) 0.000 8.951 ( 0.000 0.000 0.000) 0.000 9.180 ( 0.000 0.000 0.000) 0.000 9.215 ( 0.000 0.000 0.000) 0.000 9.248 ( 0.000 0.000 0.000) 0.000 9.267 ( 0.000 0.000 0.000) 0.000 9.440 ( 0.000 0.000 0.000) 0.000 9.455 ( 0.000 0.000 0.000) 0.000 9.485 ( 0.000 0.000 0.000) 0.000 9.678 ( 0.000 0.000 0.000) 0.000 9.732 ( 0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000 10.020 ( 0.000 0.000 0.000) 0.000 10.037 ( 0.000 0.000 0.000) 0.000 10.166 ( 0.000 0.000 0.000) 0.000 10.386 ( 0.000 0.000 0.000) 0.000 10.557 ( 0.000 0.000 0.000) 0.000 10.621 ( 0.000 0.000 0.000) 0.000 10.815 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 29.215 0.000 0.000) 29.215 0.667 ( 29.410 0.000 0.000) 29.410 0.984 ( 41.073 0.000 0.000) 41.073 1.752 ( -17.753 0.000 0.000) 17.753 1.932 ( -19.909 0.000 0.000) 19.909 2.230 ( 11.278 0.000 0.000) 11.278 2.421 ( -5.500 0.000 0.000) 5.500 2.620 ( 3.002 0.000 0.000) 3.002 2.623 ( -2.039 0.000 0.000) 2.039 2.674 ( -1.503 0.000 0.000) 1.503 2.721 ( 11.789 0.000 0.000) 11.789 2.794 ( -0.982 0.000 0.000) 0.982 2.865 ( -2.505 0.000 0.000) 2.505 2.923 ( 5.602 0.000 0.000) 5.602 3.077 ( -4.311 0.000 0.000) 4.311 3.078 ( -11.456 0.000 0.000) 11.456 3.208 ( 0.975 0.000 0.000) 0.975 3.258 ( 4.689 0.000 0.000) 4.689 3.300 ( -11.092 0.000 0.000) 11.092 3.324 ( -3.105 0.000 0.000) 3.105 3.399 ( 3.723 0.000 0.000) 3.723 3.607 ( -0.394 0.000 0.000) 0.394 3.651 ( -8.507 0.000 0.000) 8.507 3.677 ( -13.194 0.000 0.000) 13.194 3.958 ( 1.303 0.000 0.000) 1.303 3.994 ( 0.272 0.000 0.000) 0.272 4.231 ( 14.127 0.000 0.000) 14.127 4.335 ( 6.168 0.000 0.000) 6.168 4.349 ( 5.623 0.000 0.000) 5.623 4.566 ( -2.219 0.000 0.000) 2.219 4.658 ( -6.334 0.000 0.000) 6.334 4.808 ( -10.741 0.000 0.000) 10.741 4.987 ( 1.367 0.000 0.000) 1.367 5.037 ( 2.141 0.000 0.000) 2.141 5.067 ( 2.544 0.000 0.000) 2.544 5.294 ( -6.384 0.000 0.000) 6.384 5.636 ( 6.210 0.000 0.000) 6.210 5.734 ( 4.346 0.000 0.000) 4.346 5.781 ( 6.968 0.000 0.000) 6.968 5.827 ( 4.779 0.000 0.000) 4.779 5.839 ( -1.948 0.000 0.000) 1.948 5.992 ( 1.429 0.000 0.000) 1.429 6.070 ( -0.629 0.000 0.000) 0.629 6.205 ( 0.545 0.000 0.000) 0.545 6.269 ( -0.898 0.000 0.000) 0.898 6.334 ( -6.094 0.000 0.000) 6.094 6.360 ( 3.141 0.000 0.000) 3.141 6.537 ( 6.202 0.000 0.000) 6.202 6.610 ( -4.246 0.000 0.000) 4.246 6.647 ( 0.383 0.000 0.000) 0.383 6.665 ( 3.070 0.000 0.000) 3.070 6.678 ( 0.652 0.000 0.000) 0.652 6.781 ( 1.987 0.000 0.000) 1.987 6.850 ( -3.908 0.000 0.000) 3.908 6.884 ( -4.379 0.000 0.000) 4.379 6.921 ( -1.820 0.000 0.000) 1.820 6.938 ( -0.125 0.000 0.000) 0.125 6.972 ( -0.797 0.000 0.000) 0.797 7.227 ( 3.747 0.000 0.000) 3.747 7.231 ( 1.304 0.000 0.000) 1.304 7.379 ( 0.882 0.000 0.000) 0.882 7.413 ( -3.309 0.000 0.000) 3.309 7.438 ( -4.627 0.000 0.000) 4.627 7.581 ( 3.429 0.000 0.000) 3.429 7.738 ( -7.729 0.000 0.000) 7.729 7.745 ( -0.181 0.000 0.000) 0.181 7.759 ( -3.647 0.000 0.000) 3.647 7.813 ( -5.231 0.000 0.000) 5.231 7.839 ( 2.048 0.000 0.000) 2.048 7.894 ( 2.870 0.000 0.000) 2.870 8.140 ( 3.756 0.000 0.000) 3.756 8.280 ( -1.321 0.000 0.000) 1.321 8.313 ( 5.507 0.000 0.000) 5.507 8.376 ( 3.132 0.000 0.000) 3.132 8.526 ( 2.460 0.000 0.000) 2.460 8.641 ( -1.781 0.000 0.000) 1.781 8.656 ( 0.102 0.000 0.000) 0.102 8.839 ( -4.628 0.000 0.000) 4.628 9.179 ( 0.449 0.000 0.000) 0.449 9.216 ( 0.155 0.000 0.000) 0.155 9.239 ( -0.696 0.000 0.000) 0.696 9.249 ( -1.509 0.000 0.000) 1.509 9.471 ( 1.218 0.000 0.000) 1.218 9.473 ( 2.954 0.000 0.000) 2.954 9.491 ( 0.389 0.000 0.000) 0.389 9.706 ( -5.918 0.000 0.000) 5.918 9.730 ( -0.068 0.000 0.000) 0.068 9.754 ( -0.869 0.000 0.000) 0.869 9.767 ( 6.790 0.000 0.000) 6.790 10.000 ( -3.102 0.000 0.000) 3.102 10.047 ( 1.076 0.000 0.000) 1.076 10.162 ( -1.695 0.000 0.000) 1.695 10.414 ( 2.371 0.000 0.000) 2.371 10.535 ( -1.941 0.000 0.000) 1.941 10.668 ( 3.100 0.000 0.000) 3.100 10.797 ( -1.620 0.000 0.000) 1.620 ======================= Grid point 2 (3/48) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -21.750 0.000 0.000) 21.750 1.259 ( 21.750 0.000 0.000) 21.750 1.268 ( -25.439 0.000 0.000) 25.439 1.268 ( 25.439 0.000 0.000) 25.439 1.993 ( -29.233 0.000 0.000) 29.233 1.993 ( 29.233 0.000 0.000) 29.233 2.505 ( -10.963 0.000 0.000) 10.963 2.505 ( 10.963 0.000 0.000) 10.963 2.700 ( -4.305 0.000 0.000) 4.305 2.700 ( 4.305 0.000 0.000) 4.305 2.702 ( -5.435 0.000 0.000) 5.435 2.702 ( 5.435 0.000 0.000) 5.435 2.945 ( -6.018 0.000 0.000) 6.018 2.945 ( 6.018 0.000 0.000) 6.018 2.988 ( -0.803 0.000 0.000) 0.803 2.988 ( 0.803 0.000 0.000) 0.803 3.250 ( -2.929 0.000 0.000) 2.929 3.250 ( 2.929 0.000 0.000) 2.929 3.360 ( -8.960 0.000 0.000) 8.960 3.360 ( 8.960 0.000 0.000) 8.960 3.437 ( -7.168 0.000 0.000) 7.168 3.437 ( 7.168 0.000 0.000) 7.168 3.518 ( -6.142 0.000 0.000) 6.142 3.518 ( 6.142 0.000 0.000) 6.142 3.989 ( -0.922 0.000 0.000) 0.922 3.989 ( 0.922 0.000 0.000) 0.922 4.459 ( -4.489 0.000 0.000) 4.489 4.459 ( 4.489 0.000 0.000) 4.489 4.478 ( -5.744 0.000 0.000) 5.744 4.478 ( 5.744 0.000 0.000) 5.744 4.571 ( -6.658 0.000 0.000) 6.658 4.571 ( 6.658 0.000 0.000) 6.658 5.033 ( -1.977 0.000 0.000) 1.977 5.033 ( 1.977 0.000 0.000) 1.977 5.157 ( -5.504 0.000 0.000) 5.504 5.157 ( 5.504 0.000 0.000) 5.504 5.764 ( -4.890 0.000 0.000) 4.890 5.764 ( 4.890 0.000 0.000) 4.890 5.823 ( -3.261 0.000 0.000) 3.261 5.823 ( 3.261 0.000 0.000) 3.261 5.964 ( -7.602 0.000 0.000) 7.602 5.964 ( 7.602 0.000 0.000) 7.602 6.155 ( -9.299 0.000 0.000) 9.299 6.155 ( 9.299 0.000 0.000) 9.299 6.231 ( -1.772 0.000 0.000) 1.772 6.231 ( 1.772 0.000 0.000) 1.772 6.481 ( -6.690 0.000 0.000) 6.690 6.481 ( 6.690 0.000 0.000) 6.690 6.662 ( -2.158 0.000 0.000) 2.158 6.662 ( 2.158 0.000 0.000) 2.158 6.714 ( -7.331 0.000 0.000) 7.331 6.714 ( 7.331 0.000 0.000) 7.331 6.750 ( -4.270 0.000 0.000) 4.270 6.750 ( 4.270 0.000 0.000) 4.270 6.869 ( -2.570 0.000 0.000) 2.570 6.869 ( 2.570 0.000 0.000) 2.570 6.947 ( -1.027 0.000 0.000) 1.027 6.947 ( 1.027 0.000 0.000) 1.027 7.303 ( -0.111 0.000 0.000) 0.111 7.303 ( 0.111 0.000 0.000) 0.111 7.354 ( -1.091 0.000 0.000) 1.091 7.354 ( 1.091 0.000 0.000) 1.091 7.465 ( -8.931 0.000 0.000) 8.931 7.465 ( 8.931 0.000 0.000) 8.931 7.685 ( -5.731 0.000 0.000) 5.731 7.685 ( 5.731 0.000 0.000) 5.731 7.755 ( -0.832 0.000 0.000) 0.832 7.755 ( 0.832 0.000 0.000) 0.832 7.906 ( -1.953 0.000 0.000) 1.953 7.906 ( 1.953 0.000 0.000) 1.953 8.226 ( -3.500 0.000 0.000) 3.500 8.226 ( 3.500 0.000 0.000) 3.500 8.397 ( -1.859 0.000 0.000) 1.859 8.397 ( 1.859 0.000 0.000) 1.859 8.588 ( -2.873 0.000 0.000) 2.873 8.588 ( 2.873 0.000 0.000) 2.873 8.716 ( -5.365 0.000 0.000) 5.365 8.716 ( 5.365 0.000 0.000) 5.365 9.208 ( -1.947 0.000 0.000) 1.947 9.208 ( 1.947 0.000 0.000) 1.947 9.224 ( -0.579 0.000 0.000) 0.579 9.224 ( 0.579 0.000 0.000) 0.579 9.493 ( -0.475 0.000 0.000) 0.475 9.493 ( 0.475 0.000 0.000) 0.475 9.569 ( -5.692 0.000 0.000) 5.692 9.569 ( 5.692 0.000 0.000) 5.692 9.735 ( -0.638 0.000 0.000) 0.638 9.735 ( 0.638 0.000 0.000) 0.638 9.913 ( -5.372 0.000 0.000) 5.372 9.913 ( 5.372 0.000 0.000) 5.372 10.095 ( -3.311 0.000 0.000) 3.311 10.095 ( 3.311 0.000 0.000) 3.311 10.477 ( -3.018 0.000 0.000) 3.018 10.477 ( 3.018 0.000 0.000) 3.018 10.743 ( -3.217 0.000 0.000) 3.217 10.743 ( 3.217 0.000 0.000) 3.217 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 29.918 0.000) 29.918 0.600 ( 0.000 32.051 0.000) 32.051 1.052 ( 0.000 54.463 0.000) 54.463 2.065 ( 0.000 3.839 0.000) 3.839 2.104 ( 0.000 6.168 0.000) 6.168 2.365 ( 0.000 -0.112 0.000) 0.112 2.381 ( 0.000 1.347 0.000) 1.347 2.462 ( 0.000 2.310 0.000) 2.310 2.550 ( 0.000 -2.377 0.000) 2.377 2.702 ( 0.000 -10.379 0.000) 10.379 2.785 ( 0.000 4.236 0.000) 4.236 2.792 ( 0.000 -2.488 0.000) 2.488 2.807 ( 0.000 15.685 0.000) 15.685 2.874 ( 0.000 0.423 0.000) 0.423 3.071 ( 0.000 -0.506 0.000) 0.506 3.149 ( 0.000 -4.698 0.000) 4.698 3.188 ( 0.000 -1.090 0.000) 1.090 3.368 ( 0.000 1.758 0.000) 1.758 3.422 ( 0.000 5.928 0.000) 5.928 3.432 ( 0.000 8.363 0.000) 8.363 3.575 ( 0.000 2.704 0.000) 2.704 3.669 ( 0.000 3.190 0.000) 3.190 3.772 ( 0.000 3.483 0.000) 3.483 3.828 ( 0.000 -1.239 0.000) 1.239 3.897 ( 0.000 -1.464 0.000) 1.464 3.944 ( 0.000 -0.062 0.000) 0.062 4.074 ( 0.000 5.827 0.000) 5.827 4.236 ( 0.000 -2.394 0.000) 2.394 4.322 ( 0.000 3.104 0.000) 3.104 4.576 ( 0.000 -1.551 0.000) 1.551 4.697 ( 0.000 -5.775 0.000) 5.775 4.802 ( 0.000 -3.707 0.000) 3.707 4.866 ( 0.000 -5.405 0.000) 5.405 4.961 ( 0.000 -3.142 0.000) 3.142 5.085 ( 0.000 3.017 0.000) 3.017 5.392 ( 0.000 -0.271 0.000) 0.271 5.520 ( 0.000 -0.851 0.000) 0.851 5.551 ( 0.000 -3.763 0.000) 3.763 5.657 ( 0.000 -7.648 0.000) 7.648 5.770 ( 0.000 4.462 0.000) 4.462 5.838 ( 0.000 -2.131 0.000) 2.131 5.891 ( 0.000 -11.178 0.000) 11.178 5.954 ( 0.000 -5.729 0.000) 5.729 6.202 ( 0.000 -17.919 0.000) 17.919 6.250 ( 0.000 4.183 0.000) 4.183 6.313 ( 0.000 4.481 0.000) 4.481 6.397 ( 0.000 2.485 0.000) 2.485 6.532 ( 0.000 5.223 0.000) 5.223 6.548 ( 0.000 -3.049 0.000) 3.049 6.617 ( 0.000 -3.386 0.000) 3.386 6.757 ( 0.000 -2.715 0.000) 2.715 6.790 ( 0.000 -1.373 0.000) 1.373 6.804 ( 0.000 -1.075 0.000) 1.075 6.819 ( 0.000 10.925 0.000) 10.925 6.939 ( 0.000 0.366 0.000) 0.366 6.951 ( 0.000 -0.776 0.000) 0.776 6.993 ( 0.000 0.735 0.000) 0.735 7.009 ( 0.000 7.390 0.000) 7.390 7.162 ( 0.000 -1.704 0.000) 1.704 7.269 ( 0.000 3.209 0.000) 3.209 7.439 ( 0.000 -1.542 0.000) 1.542 7.445 ( 0.000 -9.193 0.000) 9.193 7.483 ( 0.000 2.567 0.000) 2.567 7.500 ( 0.000 -1.508 0.000) 1.508 7.632 ( 0.000 -4.730 0.000) 4.730 7.753 ( 0.000 -5.586 0.000) 5.586 7.811 ( 0.000 5.297 0.000) 5.297 7.881 ( 0.000 1.296 0.000) 1.296 7.922 ( 0.000 2.870 0.000) 2.870 8.020 ( 0.000 5.681 0.000) 5.681 8.127 ( 0.000 -7.386 0.000) 7.386 8.201 ( 0.000 9.543 0.000) 9.543 8.290 ( 0.000 -0.389 0.000) 0.389 8.373 ( 0.000 2.156 0.000) 2.156 8.495 ( 0.000 -3.186 0.000) 3.186 8.516 ( 0.000 -0.104 0.000) 0.104 8.725 ( 0.000 -3.538 0.000) 3.538 8.871 ( 0.000 -7.205 0.000) 7.205 8.904 ( 0.000 2.900 0.000) 2.900 9.048 ( 0.000 -9.881 0.000) 9.881 9.151 ( 0.000 -3.041 0.000) 3.041 9.338 ( 0.000 6.706 0.000) 6.706 9.477 ( 0.000 2.059 0.000) 2.059 9.504 ( 0.000 0.673 0.000) 0.673 9.615 ( 0.000 2.249 0.000) 2.249 9.686 ( 0.000 -4.157 0.000) 4.157 9.779 ( 0.000 2.313 0.000) 2.313 9.806 ( 0.000 17.923 0.000) 17.923 10.016 ( 0.000 -2.457 0.000) 2.457 10.045 ( 0.000 2.166 0.000) 2.166 10.063 ( 0.000 -7.320 0.000) 7.320 10.298 ( 0.000 3.172 0.000) 3.172 10.338 ( 0.000 -4.824 0.000) 4.824 10.561 ( 0.000 0.697 0.000) 0.697 10.632 ( 0.000 1.073 0.000) 1.073 10.812 ( 0.000 -0.495 0.000) 0.495 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 18.630 14.130 0.000) 23.382 0.883 ( 20.632 20.119 0.000) 28.817 1.488 ( 26.888 38.897 0.000) 47.286 1.782 ( -18.277 2.950 0.000) 18.513 1.978 ( -17.217 4.929 0.000) 17.908 2.252 ( 6.992 0.582 0.000) 7.017 2.482 ( -1.846 5.928 0.000) 6.209 2.555 ( 2.834 -1.250 0.000) 3.098 2.610 ( -4.966 -11.740 0.000) 12.747 2.686 ( 7.270 -2.428 0.000) 7.665 2.791 ( -0.252 12.868 0.000) 12.871 2.820 ( 4.497 10.144 0.000) 11.096 2.863 ( 2.081 -6.773 0.000) 7.085 2.925 ( 3.260 3.092 0.000) 4.493 3.082 ( 0.034 1.731 0.000) 1.732 3.134 ( -8.954 3.598 0.000) 9.649 3.200 ( 1.181 -0.625 0.000) 1.336 3.222 ( 2.783 -2.267 0.000) 3.589 3.364 ( -4.497 4.017 0.000) 6.030 3.369 ( -12.725 7.312 0.000) 14.676 3.465 ( 2.980 5.336 0.000) 6.112 3.646 ( -8.783 0.896 0.000) 8.829 3.653 ( -8.790 1.463 0.000) 8.911 3.688 ( -3.593 3.974 0.000) 5.357 3.953 ( 1.654 -0.461 0.000) 1.717 3.991 ( 1.609 0.194 0.000) 1.621 4.249 ( 11.188 1.573 0.000) 11.298 4.304 ( 5.517 -2.482 0.000) 6.050 4.382 ( 5.245 2.154 0.000) 5.670 4.554 ( -2.123 -1.623 0.000) 2.672 4.587 ( -4.410 -5.330 0.000) 6.918 4.769 ( -9.147 -3.705 0.000) 9.869 4.941 ( 0.660 -4.325 0.000) 4.375 4.958 ( 3.929 -7.456 0.000) 8.428 5.110 ( 2.116 3.640 0.000) 4.210 5.323 ( -6.511 2.209 0.000) 6.875 5.584 ( 7.863 -4.746 0.000) 9.184 5.671 ( 7.771 -4.912 0.000) 9.194 5.739 ( 4.974 -9.567 0.000) 10.783 5.781 ( 0.823 2.535 0.000) 2.665 5.827 ( -1.163 -1.385 0.000) 1.809 5.866 ( -0.289 -10.876 0.000) 10.879 5.968 ( -0.341 -6.370 0.000) 6.379 6.147 ( -4.913 -17.307 0.000) 17.991 6.261 ( 1.165 4.961 0.000) 5.096 6.330 ( 0.361 4.540 0.000) 4.555 6.408 ( 1.609 3.044 0.000) 3.443 6.569 ( 4.131 1.614 0.000) 4.435 6.583 ( 2.406 -2.046 0.000) 3.158 6.631 ( -1.167 -2.914 0.000) 3.139 6.643 ( -4.412 -0.982 0.000) 4.520 6.779 ( -1.254 -1.212 0.000) 1.744 6.823 ( 0.555 10.229 0.000) 10.244 6.842 ( 0.098 0.492 0.000) 0.502 6.929 ( -0.351 -0.285 0.000) 0.452 6.959 ( 0.396 2.006 0.000) 2.045 6.990 ( -0.478 2.356 0.000) 2.404 7.003 ( -0.581 8.422 0.000) 8.442 7.214 ( 4.100 -1.067 0.000) 4.237 7.273 ( 1.040 3.582 0.000) 3.730 7.390 ( -1.431 0.675 0.000) 1.582 7.431 ( -4.000 -0.593 0.000) 4.044 7.435 ( -2.446 -2.159 0.000) 3.263 7.516 ( 2.157 -2.385 0.000) 3.215 7.659 ( -2.264 -7.755 0.000) 8.078 7.729 ( -4.548 -3.055 0.000) 5.479 7.782 ( -6.548 1.279 0.000) 6.672 7.792 ( -1.225 4.790 0.000) 4.944 7.897 ( 2.856 -0.287 0.000) 2.870 7.938 ( -1.127 4.738 0.000) 4.871 8.214 ( 0.880 6.913 0.000) 6.969 8.221 ( 2.057 -3.194 0.000) 3.799 8.345 ( 4.789 0.766 0.000) 4.850 8.384 ( 2.783 2.193 0.000) 3.543 8.521 ( 0.351 -1.443 0.000) 1.485 8.572 ( 2.033 -7.063 0.000) 7.350 8.653 ( -1.842 0.110 0.000) 1.845 8.845 ( -4.905 1.546 0.000) 5.143 8.971 ( 3.506 -12.464 0.000) 12.948 9.035 ( -0.969 -9.925 0.000) 9.972 9.184 ( 2.728 -1.317 0.000) 3.030 9.322 ( -1.876 4.903 0.000) 5.249 9.486 ( 0.685 1.373 0.000) 1.535 9.496 ( -0.211 0.016 0.000) 0.212 9.666 ( 2.839 2.016 0.000) 3.482 9.703 ( 2.484 1.158 0.000) 2.741 9.757 ( -1.812 1.382 0.000) 2.279 9.839 ( 3.029 11.902 0.000) 12.281 9.964 ( -7.195 7.806 0.000) 10.616 10.000 ( -4.733 0.984 0.000) 4.834 10.031 ( 1.564 -1.205 0.000) 1.975 10.174 ( -3.883 4.478 0.000) 5.927 10.369 ( 2.583 -4.540 0.000) 5.223 10.503 ( -2.659 -2.372 0.000) 3.563 10.677 ( 2.809 0.834 0.000) 2.930 10.795 ( -1.542 -0.406 0.000) 1.595 ======================= Grid point 7 (6/48) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -13.664 1.422 0.000) 13.738 1.184 ( 13.664 1.422 0.000) 13.738 1.482 ( -10.694 13.729 0.000) 17.403 1.482 ( 10.694 13.729 0.000) 17.403 2.187 ( -23.421 17.931 0.000) 29.497 2.187 ( 23.421 17.931 0.000) 29.497 2.431 ( -9.077 -10.725 0.000) 14.050 2.431 ( 9.077 -10.725 0.000) 14.050 2.689 ( -5.580 10.176 0.000) 11.605 2.689 ( 5.580 10.176 0.000) 11.605 2.831 ( -1.946 -3.974 0.000) 4.425 2.831 ( 1.946 -3.974 0.000) 4.425 2.928 ( -3.910 8.839 0.000) 9.665 2.928 ( 3.910 8.839 0.000) 9.665 3.042 ( -2.674 3.999 0.000) 4.811 3.042 ( 2.674 3.999 0.000) 4.811 3.259 ( -4.339 0.842 0.000) 4.420 3.259 ( 4.339 0.842 0.000) 4.420 3.349 ( -6.433 0.047 0.000) 6.433 3.349 ( 6.433 0.047 0.000) 6.433 3.415 ( -6.836 -2.121 0.000) 7.157 3.415 ( 6.836 -2.121 0.000) 7.157 3.596 ( -5.931 6.868 0.000) 9.074 3.596 ( 5.931 6.868 0.000) 9.074 3.995 ( -1.173 0.946 0.000) 1.507 3.995 ( 1.173 0.946 0.000) 1.507 4.411 ( -0.265 -3.338 0.000) 3.349 4.411 ( 0.265 -3.338 0.000) 3.349 4.499 ( -0.105 0.053 0.000) 0.117 4.499 ( 0.105 0.053 0.000) 0.117 4.548 ( -8.826 -1.612 0.000) 8.972 4.548 ( 8.826 -1.612 0.000) 8.972 4.974 ( -1.331 -6.234 0.000) 6.375 4.974 ( 1.331 -6.234 0.000) 6.375 5.189 ( -5.112 3.093 0.000) 5.975 5.189 ( 5.112 3.093 0.000) 5.975 5.732 ( -4.984 -5.183 0.000) 7.190 5.732 ( 4.984 -5.183 0.000) 7.190 5.797 ( -0.812 -1.073 0.000) 1.346 5.797 ( 0.812 -1.073 0.000) 1.346 5.853 ( -6.226 -9.148 0.000) 11.066 5.853 ( 6.226 -9.148 0.000) 11.066 6.006 ( -6.704 -12.257 0.000) 13.971 6.006 ( 6.704 -12.257 0.000) 13.971 6.301 ( -2.164 5.458 0.000) 5.871 6.301 ( 2.164 5.458 0.000) 5.871 6.497 ( -5.911 0.846 0.000) 5.972 6.497 ( 5.911 0.846 0.000) 5.972 6.629 ( -1.569 -2.544 0.000) 2.989 6.629 ( 1.569 -2.544 0.000) 2.989 6.693 ( -5.770 -1.892 0.000) 6.072 6.693 ( 5.770 -1.892 0.000) 6.072 6.838 ( -0.494 6.011 0.000) 6.031 6.838 ( 0.494 6.011 0.000) 6.031 6.945 ( -1.662 0.020 0.000) 1.662 6.945 ( 1.662 0.020 0.000) 1.662 6.987 ( -0.619 9.825 0.000) 9.844 6.987 ( 0.619 9.825 0.000) 9.844 7.301 ( -1.821 -0.004 0.000) 1.821 7.301 ( 1.821 -0.004 0.000) 1.821 7.374 ( -0.130 1.902 0.000) 1.906 7.374 ( 0.130 1.902 0.000) 1.906 7.460 ( -9.225 -0.403 0.000) 9.233 7.460 ( 9.225 -0.403 0.000) 9.233 7.598 ( -4.657 -6.790 0.000) 8.233 7.598 ( 4.657 -6.790 0.000) 8.233 7.780 ( -0.247 2.348 0.000) 2.361 7.780 ( 0.247 2.348 0.000) 2.361 7.934 ( -0.095 0.567 0.000) 0.575 7.934 ( 0.095 0.567 0.000) 0.575 8.231 ( -0.477 1.817 0.000) 1.878 8.231 ( 0.477 1.817 0.000) 1.878 8.424 ( -0.855 2.657 0.000) 2.791 8.424 ( 0.855 2.657 0.000) 2.791 8.540 ( -1.980 -5.581 0.000) 5.921 8.540 ( 1.980 -5.581 0.000) 5.921 8.719 ( -5.676 0.678 0.000) 5.717 8.719 ( 5.676 0.678 0.000) 5.717 9.012 ( -1.060 -11.327 0.000) 11.376 9.012 ( 1.060 -11.327 0.000) 11.376 9.257 ( -3.557 1.781 0.000) 3.978 9.257 ( 3.557 1.781 0.000) 3.978 9.496 ( -0.088 0.119 0.000) 0.148 9.496 ( 0.088 0.119 0.000) 0.148 9.711 ( -2.066 -0.653 0.000) 2.167 9.711 ( 2.066 -0.653 0.000) 2.167 9.803 ( -5.932 12.805 0.000) 14.112 9.803 ( 5.932 12.805 0.000) 14.112 9.921 ( -3.668 1.439 0.000) 3.940 9.921 ( 3.668 1.439 0.000) 3.940 10.092 ( -3.771 1.230 0.000) 3.966 10.092 ( 3.771 1.230 0.000) 3.966 10.437 ( -3.290 -3.848 0.000) 5.063 10.437 ( 3.290 -3.848 0.000) 5.063 10.745 ( -2.930 0.022 0.000) 2.930 10.745 ( 2.930 0.022 0.000) 2.930 ======================= Grid point 10 (7/48) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 0.000 28.010 0.000) 28.010 1.191 ( 0.000 30.977 0.000) 30.977 1.978 ( 0.000 41.242 0.000) 41.242 2.136 ( 0.000 3.717 0.000) 3.717 2.229 ( 0.000 6.000 0.000) 6.000 2.354 ( 0.000 -2.266 0.000) 2.266 2.415 ( 0.000 2.074 0.000) 2.074 2.486 ( 0.000 -8.909 0.000) 8.909 2.496 ( 0.000 -2.807 0.000) 2.807 2.504 ( 0.000 -0.079 0.000) 0.079 2.624 ( 0.000 -13.622 0.000) 13.622 2.876 ( 0.000 -0.354 0.000) 0.354 2.888 ( 0.000 6.398 0.000) 6.398 3.034 ( 0.000 -4.240 0.000) 4.240 3.140 ( 0.000 1.462 0.000) 1.462 3.185 ( 0.000 6.455 0.000) 6.455 3.222 ( 0.000 24.526 0.000) 24.526 3.346 ( 0.000 -4.972 0.000) 4.972 3.548 ( 0.000 6.019 0.000) 6.019 3.589 ( 0.000 8.194 0.000) 8.194 3.689 ( 0.000 0.428 0.000) 0.428 3.696 ( 0.000 9.992 0.000) 9.992 3.793 ( 0.000 -2.521 0.000) 2.521 3.892 ( 0.000 0.331 0.000) 0.331 3.955 ( 0.000 15.088 0.000) 15.088 3.960 ( 0.000 2.315 0.000) 2.315 4.171 ( 0.000 4.184 0.000) 4.184 4.180 ( 0.000 -3.517 0.000) 3.517 4.400 ( 0.000 4.296 0.000) 4.296 4.511 ( 0.000 -5.574 0.000) 5.574 4.552 ( 0.000 -8.049 0.000) 8.049 4.686 ( 0.000 -9.234 0.000) 9.234 4.754 ( 0.000 -6.268 0.000) 6.268 4.900 ( 0.000 -2.702 0.000) 2.702 5.094 ( 0.000 -4.051 0.000) 4.051 5.349 ( 0.000 -8.724 0.000) 8.724 5.462 ( 0.000 -5.215 0.000) 5.215 5.488 ( 0.000 -2.808 0.000) 2.808 5.503 ( 0.000 -6.090 0.000) 6.090 5.696 ( 0.000 -8.755 0.000) 8.755 5.800 ( 0.000 -2.072 0.000) 2.072 5.832 ( 0.000 1.632 0.000) 1.632 5.841 ( 0.000 -13.840 0.000) 13.840 5.854 ( 0.000 -4.539 0.000) 4.539 6.363 ( 0.000 6.742 0.000) 6.742 6.404 ( 0.000 4.549 0.000) 4.549 6.431 ( 0.000 1.351 0.000) 1.351 6.511 ( 0.000 -0.832 0.000) 0.832 6.567 ( 0.000 -1.640 0.000) 1.640 6.585 ( 0.000 0.559 0.000) 0.559 6.666 ( 0.000 -4.600 0.000) 4.600 6.750 ( 0.000 -2.911 0.000) 2.911 6.828 ( 0.000 2.411 0.000) 2.411 6.905 ( 0.000 0.477 0.000) 0.477 6.935 ( 0.000 -0.802 0.000) 0.802 6.990 ( 0.000 -1.034 0.000) 1.034 7.080 ( 0.000 12.235 0.000) 12.235 7.092 ( 0.000 -3.183 0.000) 3.183 7.229 ( 0.000 12.297 0.000) 12.297 7.242 ( 0.000 -11.578 0.000) 11.578 7.327 ( 0.000 2.500 0.000) 2.500 7.406 ( 0.000 -1.815 0.000) 1.815 7.465 ( 0.000 -1.963 0.000) 1.963 7.535 ( 0.000 -5.029 0.000) 5.029 7.569 ( 0.000 6.687 0.000) 6.687 7.634 ( 0.000 -7.032 0.000) 7.032 7.891 ( 0.000 -0.798 0.000) 0.798 7.937 ( 0.000 7.790 0.000) 7.790 7.947 ( 0.000 -11.386 0.000) 11.386 7.982 ( 0.000 3.747 0.000) 3.747 8.158 ( 0.000 8.561 0.000) 8.561 8.262 ( 0.000 -3.158 0.000) 3.158 8.363 ( 0.000 2.192 0.000) 2.192 8.423 ( 0.000 0.013 0.000) 0.013 8.427 ( 0.000 3.505 0.000) 3.505 8.481 ( 0.000 -2.114 0.000) 2.114 8.657 ( 0.000 -3.370 0.000) 3.370 8.728 ( 0.000 -7.441 0.000) 7.441 8.909 ( 0.000 -4.585 0.000) 4.585 9.047 ( 0.000 10.181 0.000) 10.181 9.068 ( 0.000 -5.728 0.000) 5.728 9.476 ( 0.000 6.969 0.000) 6.969 9.499 ( 0.000 -1.284 0.000) 1.284 9.501 ( 0.000 -0.145 0.000) 0.145 9.613 ( 0.000 -0.742 0.000) 0.742 9.622 ( 0.000 -1.354 0.000) 1.354 9.841 ( 0.000 2.969 0.000) 2.969 9.926 ( 0.000 -6.783 0.000) 6.783 9.952 ( 0.000 -3.686 0.000) 3.686 10.093 ( 0.000 3.183 0.000) 3.183 10.113 ( 0.000 5.745 0.000) 5.745 10.268 ( 0.000 4.771 0.000) 4.771 10.317 ( 0.000 -1.243 0.000) 1.243 10.591 ( 0.000 2.418 0.000) 2.418 10.655 ( 0.000 1.073 0.000) 1.073 10.785 ( 0.000 -2.767 0.000) 2.767 ======================= Grid point 11 (8/48) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 3.157 23.592 0.000) 23.802 1.319 ( 9.628 24.893 0.000) 26.690 1.859 ( -16.148 5.417 0.000) 17.032 2.093 ( -14.815 9.436 0.000) 17.565 2.185 ( 11.076 20.212 0.000) 23.047 2.196 ( -4.481 -6.197 0.000) 7.647 2.377 ( -2.076 -2.513 0.000) 3.260 2.575 ( 1.844 0.213 0.000) 1.856 2.611 ( 5.377 -5.575 0.000) 7.745 2.611 ( 10.431 4.899 0.000) 11.524 2.671 ( 4.027 -9.408 0.000) 10.233 2.942 ( 4.487 0.928 0.000) 4.582 3.012 ( 8.779 8.657 0.000) 12.329 3.110 ( 6.601 3.345 0.000) 7.401 3.150 ( -6.308 8.017 0.000) 10.201 3.157 ( 0.718 4.268 0.000) 4.328 3.200 ( 1.664 2.601 0.000) 3.088 3.287 ( -1.101 12.796 0.000) 12.844 3.465 ( -7.587 7.079 0.000) 10.376 3.503 ( -6.298 -1.073 0.000) 6.389 3.556 ( -5.271 11.349 0.000) 12.513 3.628 ( -12.675 -1.808 0.000) 12.804 3.784 ( -7.223 12.065 0.000) 14.062 3.810 ( 1.003 7.277 0.000) 7.346 3.950 ( 2.603 0.381 0.000) 2.631 4.025 ( 2.797 4.316 0.000) 5.143 4.255 ( 5.533 -2.309 0.000) 5.996 4.275 ( 6.796 0.779 0.000) 6.840 4.410 ( 1.134 -1.066 0.000) 1.556 4.490 ( -1.964 -5.128 0.000) 5.491 4.510 ( -0.683 -0.517 0.000) 0.857 4.683 ( -5.964 -5.475 0.000) 8.096 4.768 ( 3.225 -12.992 0.000) 13.386 4.853 ( -2.615 -4.081 0.000) 4.847 5.154 ( 3.991 -1.619 0.000) 4.307 5.364 ( -5.166 1.232 0.000) 5.311 5.438 ( 5.810 -15.001 0.000) 16.087 5.506 ( 0.744 -11.952 0.000) 11.975 5.566 ( 3.899 -6.115 0.000) 7.253 5.668 ( -1.660 -8.875 0.000) 9.029 5.801 ( -1.106 -2.925 0.000) 3.127 5.807 ( 0.189 -0.881 0.000) 0.901 5.860 ( 0.387 -5.469 0.000) 5.482 5.876 ( 0.890 -3.708 0.000) 3.814 6.371 ( 0.921 6.167 0.000) 6.235 6.415 ( 0.706 4.041 0.000) 4.102 6.457 ( 1.588 2.564 0.000) 3.016 6.544 ( 3.285 -1.546 0.000) 3.630 6.580 ( 0.555 -1.654 0.000) 1.745 6.581 ( 0.011 -0.741 0.000) 0.741 6.608 ( -3.960 -2.090 0.000) 4.478 6.734 ( -2.459 -3.198 0.000) 4.034 6.865 ( 2.600 1.859 0.000) 3.197 6.915 ( 0.826 0.182 0.000) 0.846 6.966 ( 0.891 -0.123 0.000) 0.900 7.000 ( -3.681 5.912 0.000) 6.964 7.014 ( 3.566 -0.097 0.000) 3.567 7.143 ( 1.266 2.567 0.000) 2.862 7.259 ( 1.851 -9.129 0.000) 9.315 7.266 ( 2.539 10.077 0.000) 10.392 7.342 ( 1.711 0.226 0.000) 1.726 7.413 ( 0.147 0.244 0.000) 0.284 7.425 ( -2.285 0.186 0.000) 2.293 7.510 ( -2.126 -7.527 0.000) 7.821 7.561 ( -1.247 5.427 0.000) 5.568 7.656 ( -0.957 -4.554 0.000) 4.653 7.790 ( -6.825 -2.296 0.000) 7.201 7.864 ( -2.453 -0.987 0.000) 2.644 7.923 ( -0.232 6.526 0.000) 6.530 7.985 ( -1.659 1.731 0.000) 2.398 8.226 ( 4.531 3.711 0.000) 5.857 8.313 ( 3.777 -3.766 0.000) 5.333 8.351 ( -1.258 6.114 0.000) 6.242 8.407 ( 0.793 -5.327 0.000) 5.386 8.480 ( 1.421 2.918 0.000) 3.246 8.488 ( 0.366 -1.171 0.000) 1.226 8.639 ( 0.955 -1.479 0.000) 1.760 8.788 ( 3.298 -7.774 0.000) 8.445 8.866 ( -4.642 -2.217 0.000) 5.144 8.928 ( -4.664 -0.932 0.000) 4.756 9.178 ( 5.223 1.988 0.000) 5.588 9.414 ( -4.663 3.746 0.000) 5.981 9.494 ( -0.280 -1.463 0.000) 1.490 9.498 ( -0.507 1.214 0.000) 1.316 9.630 ( 2.564 -1.099 0.000) 2.790 9.715 ( 6.184 -0.870 0.000) 6.245 9.801 ( -3.337 2.270 0.000) 4.036 9.898 ( -2.139 -6.043 0.000) 6.411 9.942 ( -0.073 -1.702 0.000) 1.703 10.069 ( -2.787 3.240 0.000) 4.274 10.154 ( 3.018 6.689 0.000) 7.338 10.286 ( -2.482 2.361 0.000) 3.425 10.296 ( 2.504 2.696 0.000) 3.679 10.493 ( -5.939 2.897 0.000) 6.608 10.688 ( 1.910 -0.008 0.000) 1.910 10.771 ( -1.224 -2.508 0.000) 2.791 ======================= Grid point 12 (9/48) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -13.417 11.545 0.000) 17.700 1.312 ( 13.417 11.545 0.000) 17.700 1.768 ( -12.156 16.657 0.000) 20.621 1.768 ( 12.156 16.657 0.000) 20.621 2.178 ( -2.988 -14.562 0.000) 14.865 2.178 ( 2.988 -14.562 0.000) 14.865 2.537 ( -6.432 12.976 0.000) 14.482 2.537 ( 6.432 12.976 0.000) 14.482 2.680 ( -2.166 -7.152 0.000) 7.473 2.680 ( 2.166 -7.152 0.000) 7.473 2.876 ( -10.917 5.656 0.000) 12.295 2.876 ( 10.917 5.656 0.000) 12.295 3.102 ( -3.979 6.286 0.000) 7.440 3.102 ( 3.979 6.286 0.000) 7.440 3.234 ( -8.334 11.665 0.000) 14.336 3.234 ( 8.334 11.665 0.000) 14.336 3.301 ( -6.143 6.755 0.000) 9.131 3.301 ( 6.143 6.755 0.000) 9.131 3.367 ( -9.241 -2.527 0.000) 9.580 3.367 ( 9.241 -2.527 0.000) 9.580 3.400 ( -1.661 9.406 0.000) 9.552 3.400 ( 1.661 9.406 0.000) 9.552 3.737 ( -3.637 7.854 0.000) 8.655 3.737 ( 3.637 7.854 0.000) 8.655 4.036 ( -2.209 3.182 0.000) 3.873 4.036 ( 2.209 3.182 0.000) 3.873 4.357 ( -1.448 -2.083 0.000) 2.537 4.357 ( 1.448 -2.083 0.000) 2.537 4.444 ( -1.315 -4.702 0.000) 4.882 4.444 ( 1.315 -4.702 0.000) 4.882 4.543 ( -4.821 -0.051 0.000) 4.821 4.543 ( 4.821 -0.051 0.000) 4.821 4.812 ( -1.452 -10.278 0.000) 10.380 4.812 ( 1.452 -10.278 0.000) 10.380 5.249 ( -4.811 1.360 0.000) 4.999 5.249 ( 4.811 1.360 0.000) 4.999 5.520 ( -0.705 -19.161 0.000) 19.174 5.520 ( 0.705 -19.161 0.000) 19.174 5.635 ( -1.994 -7.651 0.000) 7.907 5.635 ( 1.994 -7.651 0.000) 7.907 5.798 ( -0.599 0.429 0.000) 0.737 5.798 ( 0.599 0.429 0.000) 0.737 5.871 ( -0.951 -3.108 0.000) 3.250 5.871 ( 0.951 -3.108 0.000) 3.250 6.403 ( -1.626 5.022 0.000) 5.278 6.403 ( 1.626 5.022 0.000) 5.278 6.514 ( -3.702 1.352 0.000) 3.941 6.514 ( 3.702 1.352 0.000) 3.941 6.585 ( -0.497 -2.052 0.000) 2.111 6.585 ( 0.497 -2.052 0.000) 2.111 6.648 ( -4.854 -2.830 0.000) 5.619 6.648 ( 4.854 -2.830 0.000) 5.619 6.913 ( -1.673 1.250 0.000) 2.088 6.913 ( 1.673 1.250 0.000) 2.088 6.961 ( -0.519 2.631 0.000) 2.682 6.961 ( 0.519 2.631 0.000) 2.682 7.116 ( -3.859 2.446 0.000) 4.569 7.116 ( 3.859 2.446 0.000) 4.569 7.299 ( -0.369 -2.078 0.000) 2.111 7.299 ( 0.369 -2.078 0.000) 2.111 7.400 ( -0.220 0.965 0.000) 0.990 7.400 ( 0.220 0.965 0.000) 0.990 7.441 ( -5.501 -1.181 0.000) 5.627 7.441 ( 5.501 -1.181 0.000) 5.627 7.538 ( -1.758 2.213 0.000) 2.826 7.538 ( 1.758 2.213 0.000) 2.826 7.796 ( -3.164 -2.538 0.000) 4.056 7.796 ( 3.164 -2.538 0.000) 4.056 7.944 ( -1.701 3.408 0.000) 3.810 7.944 ( 1.701 3.408 0.000) 3.810 8.311 ( -2.781 5.285 0.000) 5.972 8.311 ( 2.781 5.285 0.000) 5.972 8.393 ( -2.731 -7.321 0.000) 7.814 8.393 ( 2.731 -7.321 0.000) 7.814 8.489 ( -0.208 2.173 0.000) 2.183 8.489 ( 0.208 2.173 0.000) 2.183 8.728 ( -6.279 -0.078 0.000) 6.279 8.728 ( 6.279 -0.078 0.000) 6.279 8.854 ( -2.886 -5.920 0.000) 6.585 8.854 ( 2.886 -5.920 0.000) 6.585 9.297 ( -5.536 2.526 0.000) 6.086 9.297 ( 5.536 2.526 0.000) 6.086 9.490 ( -0.064 -0.816 0.000) 0.818 9.490 ( 0.064 -0.816 0.000) 0.818 9.711 ( -4.344 0.736 0.000) 4.406 9.711 ( 4.344 0.736 0.000) 4.406 9.836 ( -3.920 -4.512 0.000) 5.977 9.836 ( 3.920 -4.512 0.000) 5.977 9.981 ( -3.874 2.939 0.000) 4.863 9.981 ( 3.874 2.939 0.000) 4.863 10.223 ( -3.055 6.784 0.000) 7.440 10.223 ( 3.055 6.784 0.000) 7.440 10.376 ( -4.606 0.939 0.000) 4.701 10.376 ( 4.606 0.939 0.000) 4.701 10.734 ( -2.070 -1.569 0.000) 2.597 10.734 ( 2.070 -1.569 0.000) 2.597 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 0.000 24.837 0.000) 24.837 1.745 ( 0.000 28.096 0.000) 28.096 2.024 ( 0.000 -19.485 0.000) 19.485 2.196 ( 0.000 -4.766 0.000) 4.766 2.245 ( 0.000 -14.121 0.000) 14.121 2.277 ( 0.000 -1.487 0.000) 1.487 2.447 ( 0.000 1.018 0.000) 1.018 2.447 ( 0.000 0.676 0.000) 0.676 2.482 ( 0.000 1.900 0.000) 1.900 2.529 ( 0.000 -2.020 0.000) 2.020 2.707 ( 0.000 24.476 0.000) 24.476 2.865 ( 0.000 -0.737 0.000) 0.737 2.970 ( 0.000 0.380 0.000) 0.380 3.007 ( 0.000 5.836 0.000) 5.836 3.097 ( 0.000 -3.741 0.000) 3.741 3.174 ( 0.000 -13.579 0.000) 13.579 3.388 ( 0.000 11.169 0.000) 11.169 3.550 ( 0.000 -5.458 0.000) 5.458 3.629 ( 0.000 10.402 0.000) 10.402 3.733 ( 0.000 -3.721 0.000) 3.721 3.773 ( 0.000 7.261 0.000) 7.261 3.815 ( 0.000 19.276 0.000) 19.276 3.877 ( 0.000 -2.944 0.000) 2.944 3.891 ( 0.000 8.044 0.000) 8.044 4.052 ( 0.000 8.419 0.000) 8.419 4.130 ( 0.000 0.649 0.000) 0.649 4.236 ( 0.000 3.487 0.000) 3.487 4.251 ( 0.000 10.832 0.000) 10.832 4.287 ( 0.000 -11.877 0.000) 11.877 4.413 ( 0.000 0.432 0.000) 0.432 4.429 ( 0.000 -19.044 0.000) 19.044 4.614 ( 0.000 -10.511 0.000) 10.511 4.624 ( 0.000 12.878 0.000) 12.878 4.873 ( 0.000 0.096 0.000) 0.096 4.942 ( 0.000 -8.308 0.000) 8.308 4.968 ( 0.000 -23.857 0.000) 23.857 5.430 ( 0.000 0.255 0.000) 0.255 5.448 ( 0.000 -1.568 0.000) 1.568 5.484 ( 0.000 2.757 0.000) 2.757 5.564 ( 0.000 -5.547 0.000) 5.547 5.767 ( 0.000 1.972 0.000) 1.972 5.775 ( 0.000 -0.373 0.000) 0.373 5.791 ( 0.000 -2.156 0.000) 2.156 5.821 ( 0.000 -2.554 0.000) 2.554 6.448 ( 0.000 0.492 0.000) 0.492 6.450 ( 0.000 0.438 0.000) 0.438 6.477 ( 0.000 5.010 0.000) 5.010 6.530 ( 0.000 2.532 0.000) 2.532 6.543 ( 0.000 -2.025 0.000) 2.025 6.572 ( 0.000 -1.639 0.000) 1.639 6.627 ( 0.000 1.164 0.000) 1.164 6.685 ( 0.000 -3.888 0.000) 3.888 6.894 ( 0.000 4.605 0.000) 4.605 6.928 ( 0.000 0.165 0.000) 0.165 6.934 ( 0.000 2.952 0.000) 2.952 6.963 ( 0.000 -1.193 0.000) 1.193 7.010 ( 0.000 -4.784 0.000) 4.784 7.042 ( 0.000 -9.117 0.000) 9.117 7.294 ( 0.000 10.191 0.000) 10.191 7.359 ( 0.000 1.115 0.000) 1.115 7.378 ( 0.000 -1.146 0.000) 1.146 7.413 ( 0.000 -0.120 0.000) 0.120 7.464 ( 0.000 -2.137 0.000) 2.137 7.486 ( 0.000 4.341 0.000) 4.341 7.505 ( 0.000 -0.076 0.000) 0.076 7.713 ( 0.000 7.971 0.000) 7.971 7.723 ( 0.000 -12.317 0.000) 12.317 7.838 ( 0.000 -4.945 0.000) 4.945 8.066 ( 0.000 5.285 0.000) 5.285 8.090 ( 0.000 8.376 0.000) 8.376 8.173 ( 0.000 -5.793 0.000) 5.793 8.247 ( 0.000 -8.331 0.000) 8.331 8.320 ( 0.000 8.195 0.000) 8.195 8.437 ( 0.000 -3.834 0.000) 3.834 8.502 ( 0.000 4.540 0.000) 4.540 8.524 ( 0.000 4.854 0.000) 4.854 8.600 ( 0.000 -2.992 0.000) 2.992 8.604 ( 0.000 -5.681 0.000) 5.681 8.870 ( 0.000 1.230 0.000) 1.230 8.950 ( 0.000 -6.284 0.000) 6.284 9.252 ( 0.000 10.682 0.000) 10.682 9.418 ( 0.000 -6.779 0.000) 6.779 9.522 ( 0.000 2.402 0.000) 2.402 9.555 ( 0.000 0.579 0.000) 0.579 9.606 ( 0.000 0.208 0.000) 0.208 9.618 ( 0.000 -0.495 0.000) 0.495 9.843 ( 0.000 -1.245 0.000) 1.245 9.857 ( 0.000 -1.085 0.000) 1.085 9.926 ( 0.000 2.125 0.000) 2.125 10.023 ( 0.000 -7.217 0.000) 7.217 10.172 ( 0.000 5.011 0.000) 5.011 10.262 ( 0.000 -4.244 0.000) 4.244 10.505 ( 0.000 12.866 0.000) 12.866 10.638 ( 0.000 2.179 0.000) 2.179 10.663 ( 0.000 -0.399 0.000) 0.399 10.694 ( 0.000 -7.314 0.000) 7.314 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -3.153 23.263 0.000) 23.476 1.757 ( -2.660 20.247 0.000) 20.421 1.945 ( -5.320 -20.088 0.000) 20.780 1.980 ( -8.440 3.179 0.000) 9.019 2.068 ( -8.852 -1.996 0.000) 9.075 2.290 ( -8.913 9.809 0.000) 13.253 2.318 ( 2.840 -18.383 0.000) 18.601 2.468 ( -1.920 -8.683 0.000) 8.892 2.674 ( 10.916 2.706 0.000) 11.246 2.690 ( 9.375 1.299 0.000) 9.465 2.765 ( 3.890 17.240 0.000) 17.674 2.928 ( 3.476 -2.853 0.000) 4.496 3.114 ( 10.555 2.258 0.000) 10.794 3.124 ( 8.557 3.653 0.000) 9.305 3.164 ( 5.910 -1.045 0.000) 6.002 3.186 ( 0.375 -3.107 0.000) 3.129 3.333 ( -4.494 7.632 0.000) 8.857 3.446 ( -7.086 -4.510 0.000) 8.399 3.517 ( -8.284 5.038 0.000) 9.695 3.584 ( -11.306 -2.789 0.000) 11.645 3.783 ( 1.489 11.949 0.000) 12.041 3.809 ( 0.130 24.715 0.000) 24.715 3.928 ( 2.065 -0.799 0.000) 2.214 3.928 ( 1.153 3.901 0.000) 4.067 3.976 ( -1.294 6.057 0.000) 6.193 4.190 ( -5.079 10.331 0.000) 11.512 4.240 ( 5.939 0.754 0.000) 5.987 4.267 ( 1.908 -1.182 0.000) 2.245 4.306 ( 1.724 -8.160 0.000) 8.340 4.423 ( 0.222 1.601 0.000) 1.616 4.434 ( 0.198 -19.352 0.000) 19.353 4.564 ( -4.154 -7.717 0.000) 8.764 4.653 ( 2.388 11.812 0.000) 12.051 4.819 ( -4.281 1.333 0.000) 4.484 4.965 ( 1.671 -14.090 0.000) 14.189 4.994 ( 1.399 -23.962 0.000) 24.003 5.424 ( -0.260 3.062 0.000) 3.073 5.440 ( -2.433 3.038 0.000) 3.892 5.485 ( 2.329 -3.486 0.000) 4.193 5.531 ( -1.598 -6.106 0.000) 6.311 5.781 ( 1.279 1.560 0.000) 2.018 5.802 ( 1.460 0.425 0.000) 1.521 5.823 ( 0.153 -2.183 0.000) 2.188 5.824 ( 1.609 -1.948 0.000) 2.526 6.467 ( 1.674 1.918 0.000) 2.546 6.475 ( -0.043 4.791 0.000) 4.791 6.494 ( 3.018 -0.202 0.000) 3.025 6.531 ( 0.450 1.092 0.000) 1.181 6.546 ( -0.047 -2.763 0.000) 2.764 6.559 ( -0.810 -1.361 0.000) 1.584 6.608 ( -1.715 2.217 0.000) 2.803 6.666 ( -2.083 -3.735 0.000) 4.276 6.916 ( 1.389 3.564 0.000) 3.825 6.937 ( 0.296 2.578 0.000) 2.595 6.963 ( 1.638 -0.661 0.000) 1.766 7.002 ( -0.706 -3.591 0.000) 3.660 7.006 ( 5.030 0.380 0.000) 5.044 7.084 ( 4.035 -7.916 0.000) 8.885 7.232 ( -3.970 6.565 0.000) 7.672 7.354 ( -5.948 -6.196 0.000) 8.589 7.360 ( 0.902 1.363 0.000) 1.634 7.392 ( 1.311 -1.840 0.000) 2.259 7.462 ( 1.507 4.628 0.000) 4.867 7.481 ( -0.782 5.970 0.000) 6.021 7.575 ( 3.338 -2.398 0.000) 4.110 7.681 ( -2.911 -8.142 0.000) 8.647 7.692 ( -2.311 7.410 0.000) 7.762 7.808 ( -2.972 -4.692 0.000) 5.554 8.062 ( -0.086 6.070 0.000) 6.070 8.070 ( -1.047 8.631 0.000) 8.695 8.186 ( 1.341 -6.568 0.000) 6.704 8.238 ( -0.490 -9.186 0.000) 9.199 8.358 ( 3.144 6.462 0.000) 7.186 8.456 ( 1.566 -3.304 0.000) 3.656 8.480 ( -1.258 5.433 0.000) 5.577 8.539 ( -0.784 0.590 0.000) 0.982 8.615 ( 3.741 0.272 0.000) 3.751 8.671 ( 4.035 -4.840 0.000) 6.301 8.835 ( -3.247 0.634 0.000) 3.308 8.887 ( -4.972 -3.769 0.000) 6.239 9.282 ( 2.654 7.915 0.000) 8.348 9.422 ( 0.511 -6.093 0.000) 6.114 9.468 ( -4.324 3.093 0.000) 5.317 9.517 ( -3.018 -0.923 0.000) 3.156 9.634 ( 3.044 1.161 0.000) 3.258 9.674 ( 3.643 -2.932 0.000) 4.676 9.813 ( -2.683 -1.019 0.000) 2.870 9.818 ( -3.000 -1.265 0.000) 3.256 9.961 ( 3.359 4.324 0.000) 5.475 10.077 ( 4.228 -7.223 0.000) 8.369 10.148 ( -2.442 5.197 0.000) 5.743 10.246 ( -1.699 -4.714 0.000) 5.010 10.509 ( 0.428 12.145 0.000) 12.153 10.589 ( -3.216 5.445 0.000) 6.324 10.666 ( 0.040 -2.617 0.000) 2.617 10.687 ( -0.589 -6.850 0.000) 6.876 ======================= Grid point 17 (12/48) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -7.550 16.016 0.000) 17.707 1.578 ( 7.550 16.016 0.000) 17.707 1.884 ( -1.211 -16.234 0.000) 16.279 1.884 ( 1.211 -16.234 0.000) 16.279 2.092 ( -8.043 17.102 0.000) 18.899 2.092 ( 8.043 17.102 0.000) 18.899 2.397 ( -3.926 -15.023 0.000) 15.527 2.397 ( 3.926 -15.023 0.000) 15.527 2.809 ( -1.519 8.292 0.000) 8.430 2.809 ( 1.519 8.292 0.000) 8.430 2.902 ( -6.988 -1.986 0.000) 7.264 2.902 ( 6.988 -1.986 0.000) 7.264 3.217 ( -4.180 5.704 0.000) 7.072 3.217 ( 4.180 5.704 0.000) 7.072 3.306 ( -3.145 -3.263 0.000) 4.532 3.306 ( 3.145 -3.263 0.000) 4.532 3.314 ( -7.242 2.249 0.000) 7.583 3.314 ( 7.242 2.249 0.000) 7.583 3.351 ( -8.581 -0.678 0.000) 8.608 3.351 ( 8.581 -0.678 0.000) 8.608 3.834 ( -1.534 22.236 0.000) 22.288 3.834 ( 1.534 22.236 0.000) 22.288 3.897 ( -2.787 9.804 0.000) 10.192 3.897 ( 2.787 9.804 0.000) 10.192 4.069 ( -5.430 1.189 0.000) 5.559 4.069 ( 5.430 1.189 0.000) 5.559 4.296 ( -0.604 -9.189 0.000) 9.209 4.296 ( 0.604 -9.189 0.000) 9.209 4.385 ( -4.157 0.568 0.000) 4.196 4.385 ( 4.157 0.568 0.000) 4.196 4.467 ( -3.427 -8.624 0.000) 9.280 4.467 ( 3.427 -8.624 0.000) 9.280 4.721 ( -3.881 5.708 0.000) 6.903 4.721 ( 3.881 5.708 0.000) 6.903 4.999 ( -1.010 -21.366 0.000) 21.390 4.999 ( 1.010 -21.366 0.000) 21.390 5.416 ( -0.147 4.451 0.000) 4.453 5.416 ( 0.147 4.451 0.000) 4.453 5.517 ( -0.387 -5.810 0.000) 5.823 5.517 ( 0.387 -5.810 0.000) 5.823 5.810 ( -0.769 0.890 0.000) 1.176 5.810 ( 0.769 0.890 0.000) 1.176 5.832 ( -0.622 -1.509 0.000) 1.633 5.832 ( 0.622 -1.509 0.000) 1.633 6.481 ( -0.424 3.616 0.000) 3.641 6.481 ( 0.424 3.616 0.000) 3.641 6.542 ( -0.031 -2.027 0.000) 2.027 6.542 ( 0.031 -2.027 0.000) 2.027 6.555 ( -2.776 1.647 0.000) 3.228 6.555 ( 2.776 1.647 0.000) 3.228 6.595 ( -3.862 -2.393 0.000) 4.543 6.595 ( 3.862 -2.393 0.000) 4.543 6.938 ( -0.474 2.334 0.000) 2.382 6.938 ( 0.474 2.334 0.000) 2.382 6.986 ( -0.686 -1.334 0.000) 1.500 6.986 ( 0.686 -1.334 0.000) 1.500 7.135 ( -5.278 2.033 0.000) 5.657 7.135 ( 5.278 2.033 0.000) 5.657 7.210 ( -6.697 -5.356 0.000) 8.575 7.210 ( 6.697 -5.356 0.000) 8.575 7.424 ( -4.044 1.197 0.000) 4.218 7.424 ( 4.044 1.197 0.000) 4.218 7.440 ( -3.162 -0.157 0.000) 3.166 7.440 ( 3.162 -0.157 0.000) 3.166 7.620 ( -3.140 5.310 0.000) 6.169 7.620 ( 3.140 5.310 0.000) 6.169 7.716 ( -4.641 -4.892 0.000) 6.743 7.716 ( 4.641 -4.892 0.000) 6.743 8.061 ( -0.016 8.003 0.000) 8.003 8.061 ( 0.016 8.003 0.000) 8.003 8.222 ( -1.344 -8.830 0.000) 8.932 8.222 ( 1.344 -8.830 0.000) 8.932 8.434 ( -3.113 5.287 0.000) 6.135 8.434 ( 3.113 5.287 0.000) 6.135 8.501 ( -2.287 -1.498 0.000) 2.734 8.501 ( 2.287 -1.498 0.000) 2.734 8.729 ( -5.836 0.950 0.000) 5.913 8.729 ( 5.836 0.950 0.000) 5.913 8.772 ( -4.987 -3.350 0.000) 6.008 8.772 ( 4.987 -3.350 0.000) 6.008 9.363 ( -4.588 4.706 0.000) 6.572 9.363 ( 4.588 4.706 0.000) 6.572 9.451 ( -2.360 -3.772 0.000) 4.450 9.451 ( 2.360 -3.772 0.000) 4.450 9.724 ( -4.577 0.585 0.000) 4.614 9.724 ( 4.577 0.585 0.000) 4.614 9.752 ( -3.310 -3.135 0.000) 4.559 9.752 ( 3.310 -3.135 0.000) 4.559 10.061 ( -5.013 5.694 0.000) 7.586 10.061 ( 5.013 5.694 0.000) 7.586 10.178 ( -4.320 -6.241 0.000) 7.590 10.178 ( 4.320 -6.241 0.000) 7.590 10.531 ( -1.739 9.740 0.000) 9.894 10.531 ( 1.739 9.740 0.000) 9.894 10.672 ( -0.600 -5.301 0.000) 5.335 10.672 ( 0.600 -5.301 0.000) 5.335 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 0.000 28.778) 28.778 0.645 ( 0.000 0.000 31.627) 31.627 1.070 ( 0.000 0.000 52.374) 52.374 2.029 ( 0.000 0.000 0.693) 0.693 2.074 ( 0.000 0.000 3.101) 3.101 2.301 ( 0.000 0.000 -3.365) 3.365 2.368 ( 0.000 0.000 0.770) 0.770 2.501 ( 0.000 0.000 3.613) 3.613 2.543 ( 0.000 0.000 -5.270) 5.270 2.657 ( 0.000 0.000 1.221) 1.221 2.740 ( 0.000 0.000 -4.859) 4.859 2.796 ( 0.000 0.000 5.054) 5.054 2.822 ( 0.000 0.000 0.167) 0.167 2.828 ( 0.000 0.000 -2.789) 2.789 3.062 ( 0.000 0.000 -3.299) 3.299 3.146 ( 0.000 0.000 -5.124) 5.124 3.270 ( 0.000 0.000 -4.660) 4.660 3.272 ( 0.000 0.000 -5.173) 5.173 3.285 ( 0.000 0.000 3.640) 3.640 3.351 ( 0.000 0.000 0.080) 0.080 3.494 ( 0.000 0.000 -2.491) 2.491 3.597 ( 0.000 0.000 -10.486) 10.486 3.726 ( 0.000 0.000 -10.570) 10.570 3.829 ( 0.000 0.000 7.905) 7.905 3.901 ( 0.000 0.000 -3.697) 3.697 4.006 ( 0.000 0.000 5.417) 5.417 4.107 ( 0.000 0.000 8.539) 8.539 4.231 ( 0.000 0.000 -2.907) 2.907 4.369 ( 0.000 0.000 7.779) 7.779 4.583 ( 0.000 0.000 -0.553) 0.553 4.801 ( 0.000 0.000 3.640) 3.640 4.814 ( 0.000 0.000 -2.614) 2.614 4.941 ( 0.000 0.000 0.500) 0.500 5.075 ( 0.000 0.000 3.247) 3.247 5.078 ( 0.000 0.000 7.139) 7.139 5.430 ( 0.000 0.000 3.479) 3.479 5.486 ( 0.000 0.000 -3.420) 3.420 5.512 ( 0.000 0.000 -2.507) 2.507 5.694 ( 0.000 0.000 -0.816) 0.816 5.705 ( 0.000 0.000 -3.427) 3.427 5.815 ( 0.000 0.000 -3.740) 3.740 5.947 ( 0.000 0.000 -6.623) 6.623 6.157 ( 0.000 0.000 -5.531) 5.531 6.178 ( 0.000 0.000 -1.805) 1.805 6.281 ( 0.000 0.000 1.659) 1.659 6.300 ( 0.000 0.000 -8.373) 8.373 6.334 ( 0.000 0.000 -0.959) 0.959 6.619 ( 0.000 0.000 -3.416) 3.416 6.642 ( 0.000 0.000 -3.720) 3.720 6.649 ( 0.000 0.000 -3.341) 3.341 6.661 ( 0.000 0.000 2.817) 2.817 6.665 ( 0.000 0.000 -7.398) 7.398 6.729 ( 0.000 0.000 0.323) 0.323 6.828 ( 0.000 0.000 6.722) 6.722 6.877 ( 0.000 0.000 -9.901) 9.901 6.957 ( 0.000 0.000 1.331) 1.331 6.964 ( 0.000 0.000 2.221) 2.221 6.968 ( 0.000 0.000 1.918) 1.918 7.015 ( 0.000 0.000 3.259) 3.259 7.099 ( 0.000 0.000 -0.321) 0.321 7.386 ( 0.000 0.000 -1.976) 1.976 7.500 ( 0.000 0.000 -4.428) 4.428 7.525 ( 0.000 0.000 5.601) 5.601 7.597 ( 0.000 0.000 6.996) 6.996 7.654 ( 0.000 0.000 -2.570) 2.570 7.709 ( 0.000 0.000 3.213) 3.213 7.806 ( 0.000 0.000 -5.819) 5.819 7.849 ( 0.000 0.000 2.601) 2.601 7.863 ( 0.000 0.000 -15.003) 15.003 7.891 ( 0.000 0.000 2.181) 2.181 8.069 ( 0.000 0.000 8.617) 8.617 8.197 ( 0.000 0.000 -1.512) 1.512 8.269 ( 0.000 0.000 -4.879) 4.879 8.508 ( 0.000 0.000 -1.102) 1.102 8.673 ( 0.000 0.000 12.915) 12.915 8.743 ( 0.000 0.000 6.914) 6.914 8.860 ( 0.000 0.000 0.132) 0.132 8.875 ( 0.000 0.000 -1.843) 1.843 8.961 ( 0.000 0.000 1.626) 1.626 9.217 ( 0.000 0.000 -1.813) 1.813 9.221 ( 0.000 0.000 0.600) 0.600 9.237 ( 0.000 0.000 -0.923) 0.923 9.341 ( 0.000 0.000 3.750) 3.750 9.439 ( 0.000 0.000 -0.198) 0.198 9.465 ( 0.000 0.000 1.046) 1.046 9.485 ( 0.000 0.000 -0.077) 0.077 9.690 ( 0.000 0.000 1.402) 1.402 9.712 ( 0.000 0.000 -1.921) 1.921 9.755 ( 0.000 0.000 -1.006) 1.006 10.060 ( 0.000 0.000 3.340) 3.340 10.075 ( 0.000 0.000 -6.923) 6.923 10.316 ( 0.000 0.000 0.133) 0.133 10.365 ( 0.000 0.000 -1.438) 1.438 10.561 ( 0.000 0.000 0.359) 0.359 10.655 ( 0.000 0.000 2.791) 2.791 10.864 ( 0.000 0.000 -1.334) 1.334 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 20.918 0.000 19.206) 28.398 0.911 ( 20.063 0.000 21.162) 29.161 1.429 ( 23.464 0.000 34.586) 41.794 1.806 ( -15.238 0.000 4.945) 16.020 1.957 ( -15.035 0.000 4.433) 15.675 2.240 ( 10.246 0.000 0.858) 10.281 2.474 ( -1.540 0.000 3.959) 4.248 2.585 ( 4.680 0.000 -3.537) 5.866 2.624 ( -2.765 0.000 0.070) 2.766 2.683 ( -2.294 0.000 0.913) 2.469 2.702 ( 12.715 0.000 -2.261) 12.914 2.772 ( -1.269 0.000 -5.786) 5.923 2.788 ( -3.189 0.000 0.337) 3.207 2.930 ( 2.844 0.000 -1.264) 3.112 3.056 ( -1.627 0.000 -2.100) 2.657 3.065 ( -9.703 0.000 -0.959) 9.750 3.179 ( 2.863 0.000 -6.123) 6.759 3.292 ( 1.264 0.000 5.265) 5.415 3.312 ( 2.230 0.000 -2.116) 3.074 3.355 ( -13.796 0.000 0.607) 13.809 3.380 ( 1.008 0.000 -0.336) 1.062 3.536 ( -13.017 0.000 -5.730) 14.222 3.538 ( -0.020 0.000 -4.709) 4.709 3.601 ( -10.707 0.000 -7.262) 12.938 3.920 ( 2.051 0.000 -2.912) 3.562 4.046 ( -3.296 0.000 2.943) 4.419 4.290 ( 12.415 0.000 4.587) 13.235 4.335 ( 6.691 0.000 0.036) 6.692 4.442 ( 6.879 0.000 7.987) 10.541 4.559 ( -2.329 0.000 -0.743) 2.445 4.681 ( -5.373 0.000 1.561) 5.596 4.844 ( -9.145 0.000 1.613) 9.286 4.967 ( 3.074 0.000 -3.320) 4.524 5.053 ( -0.042 0.000 4.751) 4.751 5.103 ( 2.654 0.000 3.390) 4.305 5.324 ( -6.166 0.000 2.688) 6.726 5.617 ( 6.001 0.000 -1.682) 6.232 5.623 ( 7.356 0.000 -8.003) 10.870 5.726 ( 4.290 0.000 -2.596) 5.014 5.801 ( -1.494 0.000 -3.336) 3.655 5.822 ( 7.007 0.000 -1.816) 7.238 5.929 ( 0.533 0.000 -6.518) 6.540 6.113 ( -4.489 0.000 0.880) 4.575 6.187 ( 0.898 0.000 -1.410) 1.671 6.252 ( -4.464 0.000 -7.355) 8.603 6.274 ( -1.765 0.000 0.356) 1.800 6.350 ( 3.003 0.000 -0.712) 3.086 6.462 ( -0.390 0.000 -4.094) 4.113 6.574 ( -4.022 0.000 -3.244) 5.168 6.609 ( -2.693 0.000 -6.368) 6.914 6.696 ( 2.924 0.000 2.681) 3.967 6.698 ( -0.524 0.000 -6.303) 6.325 6.726 ( -0.790 0.000 -2.631) 2.747 6.849 ( 1.275 0.000 6.159) 6.290 6.861 ( 2.958 0.000 -4.520) 5.402 6.900 ( -4.213 0.000 1.452) 4.456 6.947 ( -1.388 0.000 2.126) 2.539 6.997 ( -1.814 0.000 2.025) 2.718 7.106 ( 3.975 0.000 1.568) 4.273 7.268 ( 4.714 0.000 -6.426) 7.970 7.345 ( -0.749 0.000 -1.921) 2.062 7.513 ( -0.507 0.000 7.429) 7.446 7.535 ( 3.133 0.000 -4.592) 5.559 7.580 ( -1.676 0.000 9.049) 9.203 7.709 ( 1.449 0.000 -2.284) 2.705 7.745 ( 1.591 0.000 0.097) 1.594 7.747 ( -4.578 0.000 -5.483) 7.143 7.822 ( -4.687 0.000 2.618) 5.369 7.865 ( -4.003 0.000 4.058) 5.700 7.918 ( 0.174 0.000 4.869) 4.872 7.943 ( 6.137 0.000 -13.127) 14.491 8.220 ( -4.281 0.000 -6.553) 7.827 8.357 ( 6.869 0.000 3.354) 7.644 8.452 ( -0.310 0.000 2.486) 2.505 8.682 ( -3.457 0.000 3.813) 5.147 8.691 ( 1.450 0.000 11.906) 11.994 8.741 ( -0.307 0.000 7.931) 7.937 8.818 ( -4.920 0.000 -1.846) 5.255 9.176 ( 2.881 0.000 -0.852) 3.005 9.220 ( 0.140 0.000 0.338) 0.366 9.239 ( -0.132 0.000 0.175) 0.219 9.257 ( 0.184 0.000 -1.136) 1.151 9.392 ( 4.461 0.000 -6.421) 7.818 9.473 ( 0.763 0.000 0.116) 0.772 9.489 ( 2.606 0.000 -5.603) 6.179 9.493 ( 0.417 0.000 0.189) 0.457 9.711 ( 0.063 0.000 -1.786) 1.787 9.743 ( -0.972 0.000 -1.091) 1.461 9.772 ( 6.356 0.000 -0.096) 6.356 9.996 ( -4.211 0.000 3.417) 5.423 10.059 ( -0.805 0.000 -5.906) 5.960 10.201 ( -5.213 0.000 2.101) 5.621 10.435 ( 2.793 0.000 0.489) 2.836 10.541 ( -1.675 0.000 0.454) 1.735 10.695 ( 3.095 0.000 2.442) 3.942 10.827 ( -2.323 0.000 1.170) 2.601 ======================= Grid point 37 (15/48) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -21.721 0.000 10.675) 24.202 1.357 ( 21.721 0.000 10.675) 24.202 1.390 ( -21.573 0.000 11.266) 24.338 1.390 ( 21.573 0.000 11.266) 24.338 2.194 ( -24.196 0.000 17.234) 29.706 2.194 ( 24.196 0.000 17.234) 29.706 2.492 ( -10.680 0.000 -1.340) 10.764 2.492 ( 10.680 0.000 -1.340) 10.764 2.684 ( -3.660 0.000 -1.427) 3.929 2.684 ( 3.288 0.000 -1.409) 3.577 2.684 ( -3.235 0.000 -1.401) 3.525 2.684 ( 3.607 0.000 -1.419) 3.876 2.941 ( -8.112 0.000 -0.102) 8.113 2.941 ( 8.112 0.000 -0.102) 8.113 2.962 ( -2.014 0.000 -1.890) 2.762 2.962 ( 2.014 0.000 -1.890) 2.762 3.272 ( -7.712 0.000 -9.847) 12.508 3.272 ( 7.712 0.000 -9.847) 12.508 3.324 ( -1.283 0.000 5.381) 5.531 3.324 ( 1.283 0.000 5.381) 5.531 3.361 ( -8.517 0.000 -4.305) 9.543 3.361 ( 8.517 0.000 -4.305) 9.543 3.462 ( -5.550 0.000 -4.649) 7.240 3.462 ( 5.550 0.000 -4.649) 7.240 3.980 ( -2.894 0.000 -0.974) 3.054 3.980 ( 2.894 0.000 -0.974) 3.054 4.474 ( -5.389 0.000 -0.477) 5.410 4.474 ( 5.389 0.000 -0.477) 5.410 4.513 ( -8.635 0.000 4.199) 9.602 4.513 ( 8.635 0.000 4.199) 9.602 4.636 ( -8.506 0.000 4.399) 9.577 4.636 ( 8.506 0.000 4.399) 9.577 5.023 ( -2.455 0.000 -0.041) 2.455 5.023 ( 2.455 0.000 -0.041) 2.455 5.193 ( -5.355 0.000 3.293) 6.286 5.193 ( 5.355 0.000 3.293) 6.286 5.737 ( -4.445 0.000 -2.472) 5.086 5.737 ( 4.445 0.000 -2.472) 5.086 5.741 ( -3.499 0.000 -7.827) 8.573 5.741 ( 3.499 0.000 -7.827) 8.573 5.955 ( -5.289 0.000 -0.258) 5.295 5.955 ( 5.289 0.000 -0.258) 5.295 6.102 ( -7.693 0.000 -4.806) 9.071 6.102 ( 7.693 0.000 -4.806) 9.071 6.222 ( -2.285 0.000 -0.693) 2.388 6.222 ( 2.285 0.000 -0.693) 2.388 6.457 ( -5.898 0.000 -2.026) 6.236 6.457 ( 5.898 0.000 -2.026) 6.236 6.532 ( -4.207 0.000 -9.989) 10.839 6.532 ( 4.207 0.000 -9.989) 10.839 6.702 ( -1.047 0.000 -2.136) 2.379 6.702 ( 1.047 0.000 -2.136) 2.379 6.780 ( -4.590 0.000 2.637) 5.293 6.780 ( 4.590 0.000 2.637) 5.293 6.907 ( -2.150 0.000 3.400) 4.023 6.907 ( 2.150 0.000 3.400) 4.023 6.937 ( -3.389 0.000 -1.006) 3.535 6.937 ( 3.389 0.000 -1.006) 3.535 7.215 ( -4.973 0.000 -1.059) 5.084 7.215 ( 4.973 0.000 -1.059) 5.084 7.444 ( -6.358 0.000 1.124) 6.456 7.444 ( 6.358 0.000 1.124) 6.456 7.591 ( -4.498 0.000 9.270) 10.303 7.591 ( 4.498 0.000 9.270) 10.303 7.632 ( -5.305 0.000 -4.789) 7.147 7.632 ( 5.305 0.000 -4.789) 7.147 7.775 ( -2.283 0.000 0.030) 2.283 7.775 ( 2.283 0.000 0.030) 2.283 7.901 ( -2.150 0.000 2.835) 3.558 7.901 ( 2.150 0.000 2.835) 3.558 8.093 ( -6.799 0.000 -9.941) 12.044 8.093 ( 6.799 0.000 -9.941) 12.044 8.454 ( -2.236 0.000 4.068) 4.642 8.454 ( 2.236 0.000 4.068) 4.642 8.695 ( -4.787 0.000 -1.387) 4.983 8.695 ( 4.787 0.000 -1.387) 4.983 8.724 ( -1.291 0.000 9.916) 10.000 8.724 ( 1.291 0.000 9.916) 10.000 9.225 ( -2.124 0.000 1.256) 2.468 9.225 ( 2.124 0.000 1.256) 2.468 9.229 ( -0.586 0.000 0.616) 0.850 9.229 ( 0.586 0.000 0.616) 0.850 9.476 ( -3.024 0.000 -6.799) 7.441 9.476 ( 3.024 0.000 -6.799) 7.441 9.491 ( -0.616 0.000 -0.141) 0.632 9.491 ( 0.616 0.000 -0.141) 0.632 9.721 ( -0.852 0.000 -1.396) 1.636 9.721 ( 0.852 0.000 -1.396) 1.636 9.904 ( -4.694 0.000 -0.897) 4.779 9.904 ( 4.694 0.000 -0.897) 4.779 10.093 ( -4.021 0.000 -0.320) 4.033 10.093 ( 4.021 0.000 -0.320) 4.033 10.493 ( -2.523 0.000 0.876) 2.670 10.493 ( 2.523 0.000 0.876) 2.670 10.768 ( -3.134 0.000 1.983) 3.708 10.768 ( 3.134 0.000 1.983) 3.708 ======================= Grid point 40 (16/48) ======================= q-point: ( 0.00 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 19.831 19.860) 28.066 0.860 ( 0.000 19.842 22.826) 30.244 1.482 ( 0.000 36.802 34.976) 50.771 2.077 ( 0.000 4.271 1.408) 4.498 2.142 ( 0.000 6.471 3.518) 7.366 2.353 ( 0.000 5.373 -1.493) 5.577 2.370 ( 0.000 0.622 1.441) 1.570 2.499 ( 0.000 0.085 2.790) 2.791 2.525 ( 0.000 -1.373 -3.555) 3.811 2.702 ( 0.000 -8.816 0.952) 8.867 2.758 ( 0.000 -0.873 -3.159) 3.277 2.814 ( 0.000 -1.150 -4.071) 4.230 2.814 ( 0.000 13.344 1.123) 13.391 2.848 ( 0.000 5.064 4.754) 6.946 3.021 ( 0.000 -1.531 -4.722) 4.964 3.096 ( 0.000 -4.186 -4.412) 6.082 3.268 ( 0.000 -0.960 2.832) 2.990 3.289 ( 0.000 0.415 -4.213) 4.234 3.358 ( 0.000 6.446 -6.342) 9.042 3.401 ( 0.000 5.563 -1.859) 5.865 3.544 ( 0.000 5.223 -1.527) 5.442 3.580 ( 0.000 -1.301 -11.354) 11.428 3.718 ( 0.000 -1.006 -10.350) 10.399 3.848 ( 0.000 3.855 9.414) 10.173 3.898 ( 0.000 -0.241 -4.135) 4.142 3.990 ( 0.000 -0.982 7.108) 7.176 4.147 ( 0.000 3.594 6.160) 7.131 4.251 ( 0.000 1.401 -4.616) 4.824 4.345 ( 0.000 -1.959 8.416) 8.641 4.604 ( 0.000 1.996 1.740) 2.648 4.750 ( 0.000 -5.157 3.785) 6.398 4.786 ( 0.000 -3.085 -1.975) 3.663 4.892 ( 0.000 -4.430 1.609) 4.713 5.030 ( 0.000 -4.578 6.491) 7.943 5.112 ( 0.000 2.870 2.655) 3.910 5.392 ( 0.000 -3.443 -0.825) 3.541 5.501 ( 0.000 -1.617 -2.632) 3.089 5.512 ( 0.000 1.599 0.558) 1.693 5.642 ( 0.000 -6.232 -2.438) 6.692 5.726 ( 0.000 2.124 -3.142) 3.793 5.826 ( 0.000 0.699 -1.992) 2.112 5.887 ( 0.000 -5.623 -5.714) 8.017 5.951 ( 0.000 -12.503 2.786) 12.810 6.135 ( 0.000 -14.756 -5.821) 15.863 6.232 ( 0.000 4.624 -1.620) 4.900 6.328 ( 0.000 4.201 1.193) 4.367 6.403 ( 0.000 -2.833 -3.791) 4.733 6.489 ( 0.000 6.298 1.733) 6.532 6.553 ( 0.000 -3.995 -0.210) 4.000 6.651 ( 0.000 -1.086 -10.094) 10.152 6.676 ( 0.000 -4.673 -1.606) 4.942 6.738 ( 0.000 -5.271 -0.097) 5.272 6.824 ( 0.000 3.306 -8.627) 9.238 6.829 ( 0.000 10.881 0.520) 10.894 6.879 ( 0.000 1.956 4.070) 4.515 6.956 ( 0.000 -0.487 2.312) 2.363 6.991 ( 0.000 4.158 -1.780) 4.523 7.006 ( 0.000 -0.773 3.507) 3.591 7.084 ( 0.000 4.001 0.271) 4.010 7.241 ( 0.000 7.913 -8.910) 11.916 7.410 ( 0.000 2.485 -3.194) 4.047 7.413 ( 0.000 -7.781 -3.241) 8.429 7.515 ( 0.000 -1.131 5.867) 5.975 7.576 ( 0.000 -2.323 6.274) 6.690 7.597 ( 0.000 -5.027 -3.125) 5.919 7.731 ( 0.000 0.245 3.675) 3.683 7.769 ( 0.000 2.961 -3.395) 4.505 7.883 ( 0.000 -0.545 -0.334) 0.639 7.958 ( 0.000 6.617 1.076) 6.704 7.973 ( 0.000 8.013 -12.878) 15.167 8.073 ( 0.000 0.282 6.049) 6.055 8.098 ( 0.000 -7.798 -4.190) 8.853 8.312 ( 0.000 2.344 -2.907) 3.734 8.482 ( 0.000 -2.466 -0.516) 2.519 8.543 ( 0.000 -7.546 9.285) 11.964 8.635 ( 0.000 -5.227 7.711) 9.316 8.779 ( 0.000 -4.623 4.781) 6.651 8.886 ( 0.000 -5.290 2.068) 5.680 8.915 ( 0.000 4.620 1.411) 4.831 9.061 ( 0.000 -9.278 1.176) 9.352 9.177 ( 0.000 -3.222 2.032) 3.809 9.299 ( 0.000 5.952 -3.571) 6.941 9.480 ( 0.000 1.098 0.046) 1.099 9.491 ( 0.000 0.052 -1.103) 1.104 9.631 ( 0.000 4.008 1.027) 4.138 9.664 ( 0.000 -2.122 -2.135) 3.010 9.723 ( 0.000 14.874 -10.022) 17.935 9.726 ( 0.000 5.262 -2.313) 5.748 9.835 ( 0.000 12.550 0.590) 12.563 10.049 ( 0.000 -2.939 -4.520) 5.391 10.080 ( 0.000 2.090 2.990) 3.648 10.322 ( 0.000 -4.348 -1.041) 4.471 10.348 ( 0.000 2.509 0.339) 2.532 10.517 ( 0.000 -2.983 -1.186) 3.210 10.659 ( 0.000 0.482 2.346) 2.395 10.835 ( 0.000 -2.029 0.140) 2.034 ======================= Grid point 41 (17/48) ======================= q-point: ( 0.25 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 14.497 10.873 19.359) 26.517 1.089 ( 16.755 15.943 18.094) 29.365 1.732 ( 9.108 24.351 19.333) 32.399 1.852 ( -10.730 6.933 7.975) 15.060 2.031 ( -10.000 7.668 7.005) 14.418 2.274 ( 5.787 2.092 1.912) 6.443 2.508 ( -0.548 2.568 1.349) 2.952 2.539 ( 5.053 -0.385 -1.278) 5.226 2.604 ( -7.282 -10.238 -0.577) 12.577 2.671 ( 9.369 -1.380 -0.118) 9.471 2.782 ( -0.740 11.861 -1.049) 11.930 2.792 ( 3.069 4.799 -2.944) 6.412 2.847 ( 2.633 2.618 -2.919) 4.723 2.905 ( 2.022 -0.163 0.790) 2.177 3.043 ( -1.073 0.316 -2.960) 3.164 3.126 ( -1.272 -0.068 -2.808) 3.083 3.129 ( -3.891 0.581 -5.777) 6.989 3.292 ( 1.535 0.178 6.497) 6.678 3.349 ( -0.464 2.707 -2.666) 3.828 3.392 ( -8.121 3.837 -3.914) 9.797 3.436 ( -0.416 4.520 -2.597) 5.229 3.556 ( -12.724 3.117 -3.528) 13.567 3.581 ( -6.613 2.950 -4.272) 8.407 3.637 ( -4.549 5.886 -3.873) 8.387 3.912 ( 1.844 -0.720 -3.345) 3.887 4.030 ( -2.532 -1.615 2.943) 4.205 4.282 ( 9.510 -0.496 0.951) 9.570 4.355 ( 7.167 1.274 1.245) 7.385 4.418 ( 6.190 -2.002 7.988) 10.302 4.581 ( -2.068 1.750 1.742) 3.221 4.632 ( -4.333 -4.035 2.465) 6.413 4.797 ( -8.122 -4.406 2.134) 9.483 4.918 ( 3.102 -4.966 -2.612) 6.411 5.001 ( -0.961 -5.106 5.411) 7.502 5.141 ( 2.494 3.351 3.052) 5.174 5.352 ( -5.373 2.238 2.414) 6.301 5.565 ( 7.418 -5.279 -1.620) 9.248 5.594 ( 5.529 -2.852 -5.612) 8.379 5.732 ( 3.286 -0.908 -3.513) 4.895 5.748 ( 4.680 -6.255 -1.558) 7.966 5.818 ( -0.855 0.732 -1.361) 1.766 5.837 ( -1.999 -7.315 -3.497) 8.350 5.961 ( -0.918 -9.846 0.312) 9.894 6.098 ( -3.616 -13.413 -4.194) 14.512 6.243 ( 1.169 5.145 -1.483) 5.481 6.337 ( -0.041 4.043 0.395) 4.062 6.404 ( -0.666 -0.524 -1.308) 1.558 6.465 ( 1.846 4.857 -5.621) 7.654 6.545 ( -3.058 -2.493 -6.560) 7.655 6.596 ( -0.156 -1.169 -1.981) 2.306 6.693 ( -0.272 -2.314 -1.206) 2.624 6.712 ( -2.344 -1.770 -2.075) 3.596 6.832 ( 1.340 7.813 -0.752) 7.963 6.858 ( 2.043 4.028 -6.561) 7.965 6.892 ( 0.685 2.822 4.752) 5.569 6.951 ( -0.228 3.375 0.353) 3.401 6.979 ( -1.312 2.328 0.682) 2.758 7.009 ( -0.528 3.079 1.203) 3.347 7.118 ( 3.286 1.252 0.938) 3.639 7.314 ( 2.235 3.537 -7.047) 8.196 7.339 ( -2.289 -0.570 -1.633) 2.868 7.448 ( 2.018 -7.462 -2.934) 8.269 7.499 ( -1.146 -1.409 6.990) 7.222 7.573 ( -0.614 -2.851 5.681) 6.386 7.603 ( -1.066 -4.661 -2.155) 5.244 7.751 ( -0.523 -1.879 -2.461) 3.140 7.757 ( -0.215 2.286 0.581) 2.369 7.850 ( -7.387 0.764 3.549) 8.231 7.904 ( 0.936 0.765 0.622) 1.360 7.949 ( -0.876 4.964 2.353) 5.563 8.039 ( 4.054 7.745 -11.258) 14.254 8.172 ( -0.458 -2.925 -4.248) 5.177 8.376 ( 4.413 1.090 1.238) 4.711 8.442 ( 0.338 -0.504 2.205) 2.287 8.564 ( -0.298 -7.573 1.925) 7.820 8.654 ( 0.346 -5.798 6.863) 8.991 8.731 ( -1.375 -1.800 6.660) 7.035 8.848 ( -4.500 2.826 1.560) 5.538 8.972 ( 3.849 -9.635 0.556) 10.390 9.056 ( -0.493 -9.322 1.926) 9.532 9.199 ( 1.803 -1.331 1.371) 2.627 9.300 ( -0.679 4.085 -2.295) 4.734 9.476 ( -0.145 0.102 -0.847) 0.865 9.491 ( 0.085 -0.298 -0.598) 0.674 9.646 ( 1.288 4.714 -2.306) 5.404 9.679 ( 0.902 4.159 -2.383) 4.877 9.721 ( 0.420 4.456 -3.821) 5.884 9.781 ( 2.293 8.893 -4.380) 10.174 9.827 ( 0.668 7.741 -1.605) 7.934 10.019 ( -4.920 2.774 2.933) 6.364 10.050 ( 0.773 -0.214 -3.044) 3.148 10.223 ( -5.372 2.989 1.358) 6.296 10.391 ( 2.413 -4.467 1.170) 5.210 10.499 ( -1.642 -3.691 -0.272) 4.049 10.698 ( 2.852 0.265 1.956) 3.469 10.813 ( -1.697 -1.202 0.939) 2.281 ======================= Grid point 42 (18/48) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -15.463 3.067 14.376) 21.335 1.340 ( 15.463 3.067 14.376) 21.335 1.558 ( -13.994 12.423 7.980) 20.343 1.558 ( 13.994 12.423 7.980) 20.343 2.321 ( -17.067 12.113 11.063) 23.673 2.321 ( 17.067 12.113 11.063) 23.673 2.429 ( -7.600 -9.365 -0.095) 12.062 2.429 ( 7.600 -9.365 -0.095) 12.062 2.691 ( -6.185 10.052 0.261) 11.805 2.691 ( 6.185 10.052 0.261) 11.805 2.816 ( -2.990 0.336 -1.248) 3.257 2.816 ( 2.990 0.336 -1.248) 3.257 2.899 ( -1.072 2.867 -1.929) 3.618 2.899 ( 1.072 2.867 -1.929) 3.618 3.025 ( -3.710 5.464 -1.099) 6.695 3.025 ( 3.710 5.464 -1.099) 6.695 3.244 ( -8.502 -2.433 -10.358) 13.619 3.244 ( 8.502 -2.433 -10.358) 13.619 3.339 ( -3.369 1.459 3.465) 5.049 3.339 ( 3.369 1.459 3.465) 5.049 3.367 ( -5.674 2.039 -0.268) 6.036 3.367 ( 5.674 2.039 -0.268) 6.036 3.541 ( -5.859 7.179 -4.751) 10.414 3.541 ( 5.859 7.179 -4.751) 10.414 3.970 ( -2.839 -0.942 -1.930) 3.560 3.970 ( 2.839 -0.942 -1.930) 3.560 4.455 ( -3.788 -1.928 1.467) 4.497 4.455 ( 3.788 -1.928 1.467) 4.497 4.517 ( -3.867 -0.064 2.339) 4.520 4.517 ( 3.867 -0.064 2.339) 4.520 4.610 ( -7.004 -2.031 5.024) 8.856 4.610 ( 7.004 -2.031 5.024) 8.856 4.967 ( -2.012 -5.597 0.399) 5.961 4.967 ( 2.012 -5.597 0.399) 5.961 5.228 ( -5.254 3.256 3.514) 7.110 5.228 ( 5.254 3.256 3.514) 7.110 5.670 ( -3.061 -5.584 -5.997) 8.748 5.670 ( 3.061 -5.584 -5.997) 8.748 5.766 ( -3.444 0.747 -2.971) 4.609 5.766 ( 3.444 0.747 -2.971) 4.609 5.851 ( -1.807 -9.248 0.338) 9.429 5.851 ( 1.807 -9.248 0.338) 9.429 5.977 ( -5.961 -9.965 -2.642) 11.908 5.977 ( 5.961 -9.965 -2.642) 11.908 6.289 ( -2.921 5.356 -1.059) 6.192 6.289 ( 2.921 5.356 -1.059) 6.192 6.444 ( -3.513 -0.549 -5.067) 6.190 6.444 ( 3.513 -0.549 -5.067) 6.190 6.566 ( -3.690 1.029 -5.513) 6.713 6.566 ( 3.690 1.029 -5.513) 6.713 6.679 ( -0.345 -1.449 -0.813) 1.697 6.679 ( 0.345 -1.449 -0.813) 1.697 6.866 ( -1.685 5.791 2.183) 6.414 6.866 ( 1.685 5.791 2.183) 6.414 6.929 ( -3.028 2.797 -2.489) 4.816 6.929 ( 3.028 2.797 -2.489) 4.816 6.975 ( -1.892 4.533 0.681) 4.959 6.975 ( 1.892 4.533 0.681) 4.959 7.225 ( -5.274 1.130 -1.309) 5.550 7.225 ( 5.274 1.130 -1.309) 5.550 7.425 ( -4.755 -2.711 0.892) 5.546 7.425 ( 4.755 -2.711 0.892) 5.546 7.524 ( -3.915 -5.591 -0.851) 6.878 7.524 ( 3.915 -5.591 -0.851) 6.878 7.610 ( -3.604 -0.604 4.977) 6.175 7.610 ( 3.604 -0.604 4.977) 6.175 7.808 ( -0.911 0.986 0.156) 1.351 7.808 ( 0.911 0.986 0.156) 1.351 7.925 ( -1.109 1.887 1.617) 2.721 7.925 ( 1.109 1.887 1.617) 2.721 8.126 ( -3.268 4.098 -7.985) 9.552 8.126 ( 3.268 4.098 -7.985) 9.552 8.446 ( -2.149 -0.703 2.539) 3.400 8.446 ( 2.149 -0.703 2.539) 3.400 8.601 ( -4.052 -7.374 0.810) 8.453 8.601 ( 4.052 -7.374 0.810) 8.453 8.757 ( -2.990 1.451 5.842) 6.721 8.757 ( 2.990 1.451 5.842) 6.721 9.032 ( -1.770 -10.429 1.806) 10.731 9.032 ( 1.770 -10.429 1.806) 10.731 9.255 ( -2.904 1.641 -0.185) 3.341 9.255 ( 2.904 1.641 -0.185) 3.341 9.485 ( -0.657 -0.791 -1.204) 1.584 9.485 ( 0.657 -0.791 -1.204) 1.584 9.674 ( -1.152 4.163 -3.134) 5.336 9.674 ( 1.152 4.163 -3.134) 5.336 9.757 ( -2.328 9.617 -3.187) 10.395 9.757 ( 2.328 9.617 -3.187) 10.395 9.909 ( -4.636 0.578 -0.474) 4.696 9.909 ( 4.636 0.578 -0.474) 4.696 10.111 ( -4.508 3.141 0.736) 5.543 10.111 ( 4.508 3.141 0.736) 5.543 10.449 ( -2.654 -4.344 0.726) 5.142 10.449 ( 2.654 -4.344 0.726) 5.142 10.764 ( -2.794 -0.465 1.602) 3.254 10.764 ( 2.794 -0.465 1.602) 3.254 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 0.000 23.965 11.008) 26.372 1.294 ( 0.000 25.183 11.254) 27.583 2.163 ( 0.000 4.842 2.883) 5.635 2.199 ( 0.000 33.012 18.223) 37.708 2.255 ( 0.000 3.415 2.685) 4.344 2.396 ( 0.000 2.189 3.461) 4.096 2.443 ( 0.000 1.488 2.528) 2.933 2.493 ( 0.000 -3.808 1.032) 3.946 2.508 ( 0.000 -5.317 1.772) 5.604 2.523 ( 0.000 1.845 1.909) 2.655 2.599 ( 0.000 -12.707 -1.797) 12.833 2.804 ( 0.000 -0.579 -5.302) 5.334 2.918 ( 0.000 1.845 1.523) 2.393 3.024 ( 0.000 -0.142 0.199) 0.244 3.109 ( 0.000 9.696 -5.458) 11.127 3.210 ( 0.000 24.463 -0.594) 24.470 3.234 ( 0.000 -2.719 3.652) 4.553 3.281 ( 0.000 -1.624 -3.983) 4.301 3.448 ( 0.000 3.711 -7.469) 8.341 3.525 ( 0.000 1.291 -7.758) 7.864 3.589 ( 0.000 7.699 -9.112) 11.929 3.659 ( 0.000 3.517 -4.182) 5.464 3.687 ( 0.000 -0.423 -8.138) 8.149 3.903 ( 0.000 1.567 -5.190) 5.421 3.983 ( 0.000 9.627 5.116) 10.902 3.996 ( 0.000 2.249 8.173) 8.476 4.220 ( 0.000 3.809 4.402) 5.821 4.238 ( 0.000 -3.095 -6.561) 7.255 4.341 ( 0.000 1.846 10.121) 10.288 4.601 ( 0.000 -7.529 3.810) 8.438 4.665 ( 0.000 1.796 7.065) 7.290 4.688 ( 0.000 -7.876 -0.281) 7.881 4.789 ( 0.000 -6.691 2.172) 7.035 4.933 ( 0.000 -4.971 4.101) 6.445 5.125 ( 0.000 -4.032 2.935) 4.987 5.292 ( 0.000 -8.305 -4.120) 9.271 5.464 ( 0.000 -1.969 -1.576) 2.523 5.481 ( 0.000 -7.145 1.790) 7.365 5.528 ( 0.000 -4.128 0.258) 4.136 5.724 ( 0.000 -8.174 0.244) 8.178 5.751 ( 0.000 -0.193 -1.608) 1.620 5.752 ( 0.000 -5.930 -4.356) 7.358 5.865 ( 0.000 -0.002 1.838) 1.838 5.883 ( 0.000 -7.785 -0.015) 7.785 6.340 ( 0.000 5.843 -2.173) 6.234 6.380 ( 0.000 0.207 -4.484) 4.489 6.419 ( 0.000 4.931 1.097) 5.052 6.508 ( 0.000 -0.553 -0.325) 0.641 6.573 ( 0.000 0.734 -0.261) 0.779 6.594 ( 0.000 -2.313 -4.049) 4.663 6.624 ( 0.000 -1.686 -10.180) 10.319 6.648 ( 0.000 -4.042 2.997) 5.031 6.864 ( 0.000 1.181 -4.278) 4.438 6.904 ( 0.000 1.211 2.715) 2.973 6.914 ( 0.000 -1.221 1.705) 2.097 6.985 ( 0.000 -0.083 2.049) 2.050 7.070 ( 0.000 10.009 0.990) 10.057 7.118 ( 0.000 5.018 -2.361) 5.545 7.145 ( 0.000 5.421 -2.277) 5.880 7.246 ( 0.000 -9.325 0.242) 9.328 7.303 ( 0.000 0.756 -4.123) 4.192 7.442 ( 0.000 0.501 -2.765) 2.810 7.487 ( 0.000 -2.469 1.886) 3.107 7.504 ( 0.000 -3.302 1.660) 3.696 7.544 ( 0.000 -0.665 1.086) 1.274 7.746 ( 0.000 2.182 6.421) 6.782 7.813 ( 0.000 -8.436 -5.864) 10.274 7.881 ( 0.000 7.472 -2.955) 8.035 7.960 ( 0.000 -4.375 -0.967) 4.480 8.018 ( 0.000 0.198 3.302) 3.308 8.098 ( 0.000 2.907 -11.743) 12.097 8.148 ( 0.000 8.025 -1.021) 8.090 8.319 ( 0.000 -3.101 -4.511) 5.474 8.451 ( 0.000 0.931 1.144) 1.475 8.511 ( 0.000 2.019 5.931) 6.265 8.521 ( 0.000 -5.268 2.407) 5.792 8.689 ( 0.000 -4.755 3.450) 5.875 8.776 ( 0.000 -5.702 4.874) 7.501 8.915 ( 0.000 -4.827 0.492) 4.852 9.083 ( 0.000 10.009 3.053) 10.464 9.090 ( 0.000 -6.008 1.876) 6.294 9.418 ( 0.000 5.918 -5.030) 7.767 9.474 ( 0.000 -2.177 -2.364) 3.214 9.475 ( 0.000 -0.924 -2.253) 2.435 9.622 ( 0.000 -0.652 -0.192) 0.680 9.634 ( 0.000 -1.035 1.834) 2.106 9.808 ( 0.000 3.001 -2.769) 4.083 9.862 ( 0.000 1.974 -2.380) 3.092 9.967 ( 0.000 -5.023 -1.003) 5.122 10.073 ( 0.000 5.946 -1.143) 6.055 10.161 ( 0.000 1.490 3.444) 3.753 10.257 ( 0.000 6.057 -0.907) 6.124 10.345 ( 0.000 -3.181 2.051) 3.784 10.525 ( 0.000 3.739 -5.237) 6.435 10.669 ( 0.000 0.349 1.317) 1.363 10.792 ( 0.000 -3.105 0.169) 3.110 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.25 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 4.944 18.961 13.134) 23.589 1.453 ( 10.701 21.805 12.212) 27.186 1.914 ( -15.649 5.633 5.992) 17.678 2.121 ( -11.671 7.628 3.609) 14.402 2.251 ( -5.430 -2.711 3.858) 7.191 2.299 ( -1.544 -0.803 8.117) 8.302 2.433 ( 3.426 12.844 6.990) 15.019 2.571 ( 5.212 3.656 -1.134) 6.466 2.597 ( 4.920 -5.641 1.076) 7.562 2.625 ( 8.224 3.036 0.990) 8.822 2.675 ( 4.349 -8.923 -0.224) 9.929 2.871 ( 5.153 0.949 -5.243) 7.412 2.973 ( 4.648 1.135 -4.309) 6.438 3.079 ( -5.983 4.443 -5.764) 9.421 3.097 ( 3.450 10.168 -1.831) 10.892 3.127 ( -0.901 4.989 -1.649) 5.331 3.263 ( 1.805 16.598 -1.818) 16.794 3.304 ( 3.856 1.037 7.798) 8.761 3.378 ( -7.635 1.225 -7.428) 10.722 3.481 ( -5.153 4.317 -3.649) 7.649 3.526 ( 1.847 7.165 -5.945) 9.491 3.569 ( -8.113 -0.609 -5.515) 9.829 3.746 ( -3.183 10.971 -1.128) 11.479 3.827 ( -6.926 14.519 1.954) 16.204 3.902 ( 1.117 -0.172 -4.122) 4.275 3.994 ( -1.787 -1.639 1.023) 2.632 4.270 ( 5.642 -1.343 -3.940) 7.011 4.345 ( 6.674 -1.822 3.017) 7.547 4.404 ( 3.875 0.218 9.365) 10.138 4.536 ( -2.607 -5.259 2.731) 6.474 4.624 ( -2.431 1.106 4.560) 5.285 4.695 ( -5.390 -6.385 1.592) 8.507 4.789 ( 2.382 -8.117 1.966) 8.685 4.889 ( -2.856 -5.730 4.457) 7.801 5.183 ( 3.820 -1.558 2.849) 5.013 5.382 ( 5.443 -8.263 -2.402) 10.182 5.395 ( -3.442 -6.070 0.455) 6.993 5.485 ( -0.003 -8.533 -2.206) 8.814 5.575 ( 3.270 -6.700 0.498) 7.472 5.686 ( -2.075 -8.245 0.744) 8.535 5.759 ( 0.782 0.202 -3.119) 3.222 5.780 ( 1.336 -5.258 -2.036) 5.795 5.837 ( -0.713 0.094 -0.736) 1.029 5.907 ( -0.434 -5.229 1.346) 5.417 6.355 ( 1.276 5.996 -1.686) 6.358 6.395 ( 1.179 1.427 -3.966) 4.377 6.435 ( 0.501 4.401 -0.278) 4.438 6.496 ( 0.572 -0.568 -2.761) 2.876 6.521 ( -3.820 -0.516 -7.695) 8.607 6.582 ( 0.062 -0.211 -0.838) 0.867 6.645 ( -0.064 -3.164 3.329) 4.593 6.651 ( -0.074 -3.102 -4.119) 5.157 6.891 ( 1.842 1.180 -5.407) 5.833 6.915 ( 2.368 1.793 3.708) 4.751 6.970 ( -0.570 -0.055 2.951) 3.006 6.984 ( 3.244 2.112 0.245) 3.879 7.054 ( -0.786 6.422 2.039) 6.784 7.131 ( -1.049 3.353 -0.860) 3.617 7.163 ( 3.735 7.876 -4.786) 9.945 7.267 ( 1.663 -7.971 -0.317) 8.148 7.334 ( 1.231 -2.072 -3.111) 3.936 7.376 ( -3.368 2.036 -4.272) 5.809 7.455 ( -3.341 -3.145 -0.387) 4.605 7.494 ( 0.372 -1.911 5.080) 5.440 7.581 ( 1.305 -1.443 1.121) 2.245 7.712 ( -2.262 -0.921 0.152) 2.447 7.774 ( -6.798 -4.010 -1.664) 8.066 7.827 ( -3.065 -3.733 -2.253) 5.330 7.915 ( 2.611 5.062 2.130) 6.081 8.040 ( -0.756 3.806 3.327) 5.112 8.164 ( 4.256 4.988 -9.268) 11.353 8.191 ( 3.360 3.847 -3.325) 6.095 8.372 ( 3.206 -2.873 -2.141) 4.808 8.426 ( -0.807 -1.043 2.261) 2.617 8.473 ( -1.657 -1.434 0.050) 2.193 8.546 ( -1.053 -3.172 2.426) 4.130 8.691 ( 1.917 -2.371 5.245) 6.067 8.807 ( 1.225 -5.616 2.924) 6.449 8.886 ( -2.200 -3.545 1.538) 4.447 8.964 ( -4.873 -0.964 3.251) 5.937 9.193 ( 4.417 2.059 1.349) 5.057 9.383 ( -3.117 3.947 -3.060) 5.887 9.465 ( -0.575 -1.201 -2.539) 2.867 9.469 ( -0.504 -1.552 -2.499) 2.985 9.633 ( 2.092 -0.338 0.221) 2.131 9.717 ( 5.537 -1.058 0.125) 5.639 9.776 ( -2.666 2.690 -2.060) 4.311 9.858 ( -0.724 -1.433 -2.210) 2.732 9.929 ( -1.241 0.510 -1.222) 1.814 10.060 ( -2.875 3.417 -0.901) 4.556 10.189 ( 2.549 6.193 2.672) 7.210 10.282 ( 1.990 3.710 -0.963) 4.318 10.319 ( -1.862 -1.006 2.127) 3.000 10.461 ( -4.426 2.389 -2.967) 5.840 10.698 ( 2.002 -0.609 0.985) 2.313 10.779 ( -1.136 -2.822 0.491) 3.082 ======================= Grid point 47 (21/48) ======================= q-point: (-0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -14.089 10.048 14.207) 22.389 1.469 ( 14.089 10.048 14.207) 22.389 1.819 ( -12.861 15.136 5.520) 20.614 1.819 ( 12.861 15.136 5.520) 20.614 2.213 ( -2.474 -12.364 3.331) 13.042 2.213 ( 2.474 -12.364 3.331) 13.042 2.566 ( -3.624 9.033 2.421) 10.030 2.566 ( 3.624 9.033 2.421) 10.030 2.698 ( -2.250 -6.181 1.671) 6.787 2.698 ( 2.250 -6.181 1.671) 6.787 2.849 ( -9.759 4.089 -2.370) 10.843 2.849 ( 9.759 4.089 -2.370) 10.843 3.012 ( -4.395 4.662 -6.073) 8.828 3.012 ( 4.395 4.662 -6.073) 8.828 3.170 ( -10.098 -0.205 -9.225) 13.678 3.170 ( 10.098 -0.205 -9.225) 13.678 3.275 ( -4.696 12.743 -3.878) 14.124 3.275 ( 4.696 12.743 -3.878) 14.124 3.398 ( -3.852 4.366 6.518) 8.740 3.398 ( 3.852 4.366 6.518) 8.740 3.465 ( -6.640 12.228 4.221) 14.541 3.465 ( 6.640 12.228 4.221) 14.541 3.700 ( -5.409 9.490 -3.198) 11.382 3.700 ( 5.409 9.490 -3.198) 11.382 3.954 ( -2.210 -0.565 -5.294) 5.765 3.954 ( 2.210 -0.565 -5.294) 5.765 4.413 ( -4.626 -2.373 3.024) 6.015 4.413 ( 4.626 -2.373 3.024) 6.015 4.475 ( -4.543 -4.351 1.227) 6.409 4.475 ( 4.543 -4.351 1.227) 6.409 4.591 ( -1.822 -0.758 4.912) 5.293 4.591 ( 1.822 -0.758 4.912) 5.293 4.833 ( -1.943 -7.680 2.874) 8.427 4.833 ( 1.943 -7.680 2.874) 8.427 5.283 ( -5.144 0.026 2.758) 5.837 5.283 ( 5.144 0.026 2.758) 5.837 5.481 ( -1.684 -14.737 -3.444) 15.228 5.481 ( 1.684 -14.737 -3.444) 15.228 5.638 ( -2.342 -8.306 0.206) 8.632 5.638 ( 2.342 -8.306 0.206) 8.632 5.791 ( -1.751 0.535 -0.925) 2.051 5.791 ( 1.751 0.535 -0.925) 2.051 5.855 ( -3.344 -3.193 -1.140) 4.762 5.855 ( 3.344 -3.193 -1.140) 4.762 6.392 ( -1.922 5.066 -1.525) 5.629 6.392 ( 1.922 5.066 -1.525) 5.629 6.451 ( -2.435 1.568 -5.583) 6.289 6.451 ( 2.435 1.568 -5.583) 6.289 6.552 ( -2.893 -1.791 -3.837) 5.129 6.552 ( 2.893 -1.791 -3.837) 5.129 6.643 ( -0.180 -2.413 1.733) 2.976 6.643 ( 0.180 -2.413 1.733) 2.976 6.928 ( -1.620 1.449 -0.035) 2.174 6.928 ( 1.620 1.449 -0.035) 2.174 6.994 ( -2.479 3.117 3.033) 5.005 6.994 ( 2.479 3.117 3.033) 5.005 7.087 ( -2.963 5.165 -3.174) 6.748 7.087 ( 2.963 5.165 -3.174) 6.748 7.262 ( -3.746 2.557 -2.463) 5.161 7.262 ( 3.746 2.557 -2.463) 5.161 7.331 ( -1.887 -5.046 -3.003) 6.168 7.331 ( 1.887 -5.046 -3.003) 6.168 7.463 ( -3.630 -1.353 1.676) 4.221 7.463 ( 3.630 -1.353 1.676) 4.221 7.600 ( -3.069 -0.618 3.204) 4.480 7.600 ( 3.069 -0.618 3.204) 4.480 7.763 ( -2.696 -5.312 -3.814) 7.074 7.763 ( 2.696 -5.312 -3.814) 7.074 7.991 ( -3.313 5.488 4.331) 7.737 7.991 ( 3.313 5.488 4.331) 7.737 8.233 ( -0.770 5.873 -5.782) 8.278 8.233 ( 0.770 5.873 -5.782) 8.278 8.409 ( -2.028 -4.094 0.847) 4.647 8.409 ( 2.028 -4.094 0.847) 4.647 8.490 ( -3.353 -2.660 -1.169) 4.437 8.490 ( 3.353 -2.660 -1.169) 4.437 8.765 ( -3.943 -0.439 4.155) 5.745 8.765 ( 3.943 -0.439 4.155) 5.745 8.887 ( -2.263 -5.606 2.926) 6.716 8.887 ( 2.263 -5.606 2.926) 6.716 9.293 ( -4.628 2.391 -0.353) 5.221 9.293 ( 4.628 2.391 -0.353) 5.221 9.460 ( -0.194 -1.615 -2.735) 3.183 9.460 ( 0.194 -1.615 -2.735) 3.183 9.702 ( -3.695 1.242 -0.806) 3.981 9.702 ( 3.695 1.242 -0.806) 3.981 9.819 ( -2.918 -3.144 -1.493) 4.542 9.819 ( 2.918 -3.144 -1.493) 4.542 9.966 ( -4.298 4.348 -0.828) 6.169 9.966 ( 4.298 4.348 -0.828) 6.169 10.251 ( -2.886 7.087 1.843) 7.871 10.251 ( 2.886 7.087 1.843) 7.871 10.365 ( -4.085 -0.944 -1.059) 4.325 10.365 ( 4.085 -0.944 -1.059) 4.325 10.744 ( -2.003 -2.012 0.898) 2.977 10.744 ( 2.003 -2.012 0.898) 2.977 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.000 22.183 5.818) 22.933 1.760 ( 0.000 23.083 3.138) 23.295 2.077 ( 0.000 -16.299 4.512) 16.911 2.218 ( 0.000 -19.001 1.339) 19.048 2.262 ( 0.000 3.469 3.547) 4.961 2.345 ( 0.000 -3.251 5.508) 6.396 2.463 ( 0.000 2.084 2.173) 3.011 2.479 ( 0.000 -0.179 2.238) 2.246 2.511 ( 0.000 2.881 2.614) 3.890 2.564 ( 0.000 -1.304 4.071) 4.274 2.768 ( 0.000 12.730 3.427) 13.183 2.805 ( 0.000 0.778 -4.587) 4.653 2.935 ( 0.000 7.648 0.049) 7.648 3.097 ( 0.000 5.619 6.128) 8.314 3.148 ( 0.000 -7.707 0.898) 7.759 3.199 ( 0.000 -4.845 2.851) 5.622 3.325 ( 0.000 9.682 -5.317) 11.046 3.465 ( 0.000 -4.543 -7.809) 9.035 3.520 ( 0.000 3.264 -10.496) 10.992 3.598 ( 0.000 -4.721 -10.201) 11.240 3.602 ( 0.000 11.746 -6.613) 13.479 3.714 ( 0.000 -1.867 -7.043) 7.286 3.901 ( 0.000 25.307 -1.136) 25.333 3.974 ( 0.000 5.020 -6.108) 7.907 4.083 ( 0.000 -0.969 -5.705) 5.786 4.104 ( 0.000 9.453 8.652) 12.815 4.226 ( 0.000 2.226 2.539) 3.376 4.273 ( 0.000 1.389 4.764) 4.963 4.331 ( 0.000 -6.386 6.150) 8.866 4.436 ( 0.000 -21.279 0.515) 21.285 4.501 ( 0.000 3.332 5.977) 6.843 4.646 ( 0.000 -8.403 1.192) 8.487 4.750 ( 0.000 7.115 8.154) 10.822 4.885 ( 0.000 1.022 2.140) 2.372 4.942 ( 0.000 -12.677 2.311) 12.886 5.023 ( 0.000 -14.751 3.166) 15.087 5.413 ( 0.000 0.515 -1.147) 1.257 5.433 ( 0.000 -1.333 -1.285) 1.852 5.512 ( 0.000 2.151 1.892) 2.864 5.590 ( 0.000 -5.770 2.007) 6.109 5.741 ( 0.000 1.538 -0.903) 1.783 5.751 ( 0.000 -0.036 -1.174) 1.174 5.811 ( 0.000 -0.770 0.857) 1.152 5.841 ( 0.000 -2.474 1.141) 2.724 6.393 ( 0.000 0.870 -4.530) 4.613 6.402 ( 0.000 0.507 -3.989) 4.021 6.503 ( 0.000 4.324 1.426) 4.553 6.541 ( 0.000 2.966 0.379) 2.990 6.551 ( 0.000 -0.350 -7.626) 7.634 6.579 ( 0.000 -2.348 2.523) 3.446 6.590 ( 0.000 -1.752 -8.133) 8.319 6.593 ( 0.000 -1.571 2.098) 2.621 6.874 ( 0.000 0.267 -2.822) 2.834 6.887 ( 0.000 -1.236 0.286) 1.268 6.946 ( 0.000 3.431 2.960) 4.531 6.993 ( 0.000 0.531 1.718) 1.798 7.082 ( 0.000 -5.627 3.846) 6.816 7.089 ( 0.000 -3.567 4.725) 5.921 7.235 ( 0.000 5.656 -1.865) 5.956 7.292 ( 0.000 -0.410 -5.783) 5.797 7.344 ( 0.000 9.929 -5.916) 11.558 7.438 ( 0.000 -1.376 -1.883) 2.332 7.441 ( 0.000 -0.327 -1.748) 1.778 7.477 ( 0.000 -1.702 3.837) 4.198 7.542 ( 0.000 0.418 2.646) 2.679 7.622 ( 0.000 -9.663 -5.560) 11.148 7.812 ( 0.000 4.498 5.373) 7.008 7.894 ( 0.000 -3.858 1.624) 4.186 8.018 ( 0.000 5.212 -3.191) 6.111 8.050 ( 0.000 5.601 -2.950) 6.331 8.086 ( 0.000 -3.022 -7.583) 8.163 8.199 ( 0.000 -8.301 -3.282) 8.927 8.308 ( 0.000 8.197 -1.205) 8.285 8.434 ( 0.000 -5.049 -0.590) 5.084 8.516 ( 0.000 4.310 -0.967) 4.417 8.570 ( 0.000 2.558 3.264) 4.147 8.610 ( 0.000 -2.409 3.118) 3.940 8.676 ( 0.000 -5.200 6.219) 8.107 8.879 ( 0.000 1.754 1.008) 2.023 8.966 ( 0.000 -6.544 1.623) 6.742 9.269 ( 0.000 8.980 1.372) 9.084 9.400 ( 0.000 -5.137 -1.585) 5.376 9.480 ( 0.000 1.503 -3.903) 4.183 9.497 ( 0.000 1.236 -5.302) 5.444 9.619 ( 0.000 -0.317 1.191) 1.232 9.620 ( 0.000 -0.086 0.189) 0.208 9.824 ( 0.000 -0.796 -2.748) 2.861 9.832 ( 0.000 -2.861 -1.036) 3.043 9.952 ( 0.000 3.630 2.237) 4.264 10.053 ( 0.000 -6.552 2.405) 6.980 10.168 ( 0.000 4.981 -0.423) 4.999 10.264 ( 0.000 -5.017 0.086) 5.018 10.499 ( 0.000 12.262 -0.548) 12.274 10.598 ( 0.000 2.694 -3.069) 4.083 10.664 ( 0.000 -0.947 0.093) 0.951 10.704 ( 0.000 -6.305 0.328) 6.314 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.25 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -1.177 20.018 6.991) 21.236 1.849 ( 3.517 15.912 6.655) 17.603 1.961 ( -8.585 -8.120 5.702) 13.121 2.069 ( -7.119 1.322 5.616) 9.163 2.138 ( -10.437 -6.088 6.891) 13.910 2.323 ( 3.830 -15.863 1.711) 16.408 2.338 ( -7.855 7.127 4.648) 11.580 2.500 ( -1.666 -7.750 3.155) 8.532 2.663 ( 8.468 2.653 -1.060) 8.937 2.681 ( 8.202 1.054 -0.683) 8.298 2.793 ( 1.842 10.776 1.039) 10.982 2.872 ( 4.487 -0.818 -4.721) 6.564 2.987 ( 4.480 3.768 -6.019) 8.396 3.086 ( -4.060 -4.011 -4.870) 7.503 3.202 ( 1.125 5.116 -2.207) 5.684 3.276 ( 4.289 1.211 2.192) 4.967 3.301 ( -0.473 4.048 -2.096) 4.583 3.370 ( -3.220 -0.126 -0.616) 3.281 3.504 ( -2.833 1.568 -3.616) 4.854 3.541 ( -3.953 -2.279 -3.764) 5.915 3.647 ( 5.454 10.542 -7.447) 14.013 3.778 ( 4.412 3.303 -6.004) 8.150 3.891 ( 1.144 19.134 -2.543) 19.336 3.955 ( -3.294 6.633 -0.866) 7.456 3.991 ( -4.435 2.273 -0.349) 4.996 4.138 ( -4.115 14.506 1.777) 15.183 4.246 ( 6.207 1.367 -1.155) 6.460 4.312 ( 1.733 -3.031 3.970) 5.286 4.338 ( 0.295 -9.814 5.215) 11.117 4.432 ( 0.688 -14.844 1.897) 14.981 4.504 ( -0.571 -1.736 4.228) 4.606 4.585 ( -4.733 -6.496 1.480) 8.173 4.765 ( 1.053 6.724 7.642) 10.233 4.843 ( -2.898 2.348 2.982) 4.776 4.987 ( 2.471 -15.443 2.659) 15.864 5.029 ( 0.469 -17.159 2.046) 17.287 5.418 ( 0.380 3.014 0.122) 3.040 5.450 ( -0.590 1.768 0.049) 1.864 5.492 ( 0.869 -2.498 1.093) 2.862 5.547 ( -2.268 -6.088 1.447) 6.656 5.761 ( 1.511 1.704 -1.577) 2.770 5.777 ( 1.581 0.350 -1.217) 2.026 5.825 ( 0.358 -0.701 0.009) 0.787 5.843 ( -0.178 -2.504 0.842) 2.648 6.414 ( 1.805 1.323 -4.322) 4.867 6.430 ( 2.206 0.378 -4.955) 5.436 6.497 ( -0.525 2.881 -0.300) 2.943 6.527 ( -0.947 3.557 -1.369) 3.928 6.531 ( -1.254 1.448 -5.167) 5.510 6.564 ( -1.493 -1.886 -2.035) 3.150 6.588 ( 0.296 -2.194 1.579) 2.720 6.600 ( -0.071 -2.802 -1.129) 3.022 6.908 ( 2.285 1.068 -1.625) 3.000 6.930 ( 3.498 -0.718 1.085) 3.732 6.985 ( -0.077 2.179 2.934) 3.655 7.005 ( 3.543 1.049 1.070) 3.847 7.075 ( -0.610 -2.364 4.291) 4.937 7.108 ( 2.799 -5.642 2.023) 6.615 7.218 ( -1.337 4.299 -0.319) 4.513 7.287 ( -1.176 -2.956 -3.542) 4.761 7.360 ( 1.083 9.784 -6.322) 11.700 7.418 ( -0.271 0.925 -0.198) 0.984 7.437 ( -2.663 2.559 -2.111) 4.254 7.480 ( 0.456 0.737 3.904) 3.999 7.528 ( 0.753 -3.749 -1.235) 4.019 7.597 ( -1.243 -10.432 -6.302) 12.251 7.745 ( -5.420 2.073 0.302) 5.811 7.785 ( -7.524 -1.919 -1.780) 7.966 8.044 ( 3.126 7.347 0.668) 8.012 8.106 ( 3.130 3.286 2.298) 5.087 8.164 ( 4.181 -2.548 -3.321) 5.916 8.238 ( 2.023 -6.759 -0.805) 7.101 8.319 ( 1.965 5.873 -2.779) 6.788 8.424 ( -0.255 -4.149 -2.237) 4.721 8.479 ( -2.582 4.319 -1.060) 5.142 8.535 ( -3.087 -0.765 -0.605) 3.237 8.662 ( 4.317 0.298 4.444) 6.203 8.712 ( 2.555 -4.343 4.151) 6.529 8.852 ( -2.424 0.910 1.743) 3.121 8.911 ( -4.563 -4.279 2.200) 6.631 9.287 ( 1.780 6.668 0.394) 6.913 9.399 ( 0.140 -4.777 -1.995) 5.179 9.436 ( -3.488 2.321 -3.092) 5.207 9.471 ( -2.245 -0.567 -4.123) 4.729 9.639 ( 2.697 0.980 0.431) 2.901 9.676 ( 3.441 -2.778 0.297) 4.433 9.800 ( -2.416 -0.022 -1.477) 2.831 9.807 ( -2.042 -1.827 -0.709) 2.831 9.975 ( 2.479 4.900 1.224) 5.626 10.096 ( 3.596 -7.481 1.560) 8.445 10.143 ( -2.448 5.402 -0.542) 5.955 10.249 ( -1.622 -5.482 0.071) 5.717 10.504 ( 0.540 11.878 -0.414) 11.898 10.568 ( -2.187 6.147 -1.764) 6.759 10.663 ( 0.150 -3.333 -0.025) 3.336 10.694 ( -0.773 -6.342 0.385) 6.401 ======================= Grid point 52 (24/48) ======================= q-point: (-0.50 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( -9.332 13.260 10.511) 19.323 1.691 ( 9.332 13.260 10.511) 19.323 1.940 ( -4.636 -11.900 5.217) 13.795 1.940 ( 4.636 -11.900 5.217) 13.795 2.144 ( -7.977 14.383 5.550) 17.358 2.144 ( 7.977 14.383 5.550) 17.358 2.426 ( -4.365 -14.216 3.250) 15.222 2.426 ( 4.365 -14.216 3.250) 15.222 2.794 ( -2.966 6.670 -1.785) 7.515 2.794 ( 2.966 6.670 -1.785) 7.515 2.869 ( -6.576 -1.532 -3.197) 7.470 2.869 ( 6.576 -1.532 -3.197) 7.470 3.079 ( -5.754 2.979 -8.681) 10.832 3.079 ( 5.754 2.979 -8.681) 10.832 3.130 ( -8.377 -2.534 -10.536) 13.696 3.130 ( 8.377 -2.534 -10.536) 13.696 3.425 ( -4.825 4.329 2.390) 6.909 3.425 ( 4.825 4.329 2.390) 6.909 3.454 ( -4.550 1.145 5.584) 7.293 3.454 ( 4.550 1.145 5.584) 7.293 3.798 ( -6.000 11.800 -3.706) 13.747 3.798 ( 6.000 11.800 -3.706) 13.747 3.896 ( -4.504 3.463 -1.778) 5.953 3.896 ( 4.504 3.463 -1.778) 5.953 3.999 ( -6.336 16.432 -1.469) 17.672 3.999 ( 6.336 16.432 -1.469) 17.672 4.332 ( -0.697 -9.776 3.468) 10.396 4.332 ( 0.697 -9.776 3.468) 10.396 4.409 ( -6.701 -0.359 0.915) 6.773 4.409 ( 6.701 -0.359 0.915) 6.773 4.493 ( -3.154 -9.271 2.639) 10.143 4.493 ( 3.154 -9.271 2.639) 10.143 4.790 ( -1.516 5.485 5.887) 8.188 4.790 ( 1.516 5.485 5.887) 8.188 5.026 ( -0.972 -18.716 1.973) 18.845 5.026 ( 0.972 -18.716 1.973) 18.845 5.429 ( -0.790 4.113 1.398) 4.416 5.429 ( 0.790 4.113 1.398) 4.416 5.519 ( -0.800 -5.371 0.440) 5.448 5.519 ( 0.800 -5.371 0.440) 5.448 5.801 ( -0.889 0.739 -0.958) 1.501 5.801 ( 0.889 0.739 -0.958) 1.501 5.820 ( -1.056 -1.226 -1.040) 1.923 5.820 ( 1.056 -1.226 -1.040) 1.923 6.456 ( -1.281 2.469 -4.325) 5.142 6.456 ( 1.281 2.469 -4.325) 5.142 6.494 ( -1.503 -0.298 -4.978) 5.209 6.494 ( 1.503 -0.298 -4.978) 5.209 6.532 ( -1.187 2.168 -0.742) 2.580 6.532 ( 1.187 2.168 -0.742) 2.580 6.593 ( -0.325 -3.004 1.557) 3.399 6.593 ( 0.325 -3.004 1.557) 3.399 6.956 ( -1.973 2.080 1.199) 3.107 6.956 ( 1.973 2.080 1.199) 3.107 7.004 ( -2.654 -2.115 2.091) 3.986 7.004 ( 2.654 -2.115 2.091) 3.986 7.150 ( -4.312 2.823 0.901) 5.232 7.150 ( 4.312 2.823 0.901) 5.232 7.213 ( -4.700 -4.037 0.034) 6.196 7.213 ( 4.700 -4.037 0.034) 6.196 7.384 ( -1.489 5.645 -4.991) 7.681 7.384 ( 1.489 5.645 -4.991) 7.681 7.447 ( -2.787 -1.149 0.850) 3.133 7.447 ( 2.787 -1.149 0.850) 3.133 7.593 ( -3.601 0.616 -1.067) 3.806 7.593 ( 3.601 0.616 -1.067) 3.806 7.653 ( -2.155 -5.509 -4.929) 7.699 7.653 ( 2.155 -5.509 -4.929) 7.699 8.113 ( -2.212 7.092 3.864) 8.374 8.113 ( 2.212 7.092 3.864) 8.374 8.239 ( -2.153 -5.638 0.832) 6.092 8.239 ( 2.153 -5.638 0.832) 6.092 8.400 ( -4.265 3.838 -2.984) 6.467 8.400 ( 4.265 3.838 -2.984) 6.467 8.460 ( -3.196 -2.011 -3.693) 5.282 8.460 ( 3.196 -2.011 -3.693) 5.282 8.761 ( -2.486 0.738 3.220) 4.134 8.761 ( 2.486 0.738 3.220) 4.134 8.803 ( -2.794 -3.550 2.831) 5.331 8.803 ( 2.794 -3.550 2.831) 5.331 9.350 ( -3.757 3.797 -1.227) 5.480 9.350 ( 3.757 3.797 -1.227) 5.480 9.420 ( -1.867 -3.068 -2.806) 4.558 9.420 ( 1.867 -3.068 -2.806) 4.558 9.720 ( -4.080 0.834 -0.320) 4.177 9.720 ( 4.080 0.834 -0.320) 4.177 9.751 ( -3.038 -2.932 -0.066) 4.223 9.751 ( 3.038 -2.932 -0.066) 4.223 10.060 ( -4.582 6.087 -0.139) 7.620 10.060 ( 4.582 6.087 -0.139) 7.620 10.186 ( -3.922 -6.960 0.483) 8.003 10.186 ( 3.922 -6.960 0.483) 8.003 10.525 ( -1.460 10.235 -0.495) 10.350 10.525 ( 1.460 10.235 -0.495) 10.350 10.675 ( -0.848 -5.702 0.225) 5.769 10.675 ( 0.848 -5.702 0.225) 5.769 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 0.000 26.400) 26.400 1.249 ( 0.000 0.000 28.331) 28.331 2.039 ( 0.000 0.000 -0.015) 0.015 2.056 ( 0.000 0.000 44.557) 44.557 2.148 ( 0.000 0.000 4.031) 4.031 2.297 ( 0.000 0.000 3.794) 3.794 2.357 ( 0.000 0.000 -10.088) 10.088 2.460 ( 0.000 0.000 5.583) 5.583 2.572 ( 0.000 0.000 3.609) 3.609 2.621 ( 0.000 0.000 -7.194) 7.194 2.692 ( 0.000 0.000 2.159) 2.159 2.782 ( 0.000 0.000 -1.613) 1.613 2.810 ( 0.000 0.000 -1.547) 1.547 2.927 ( 0.000 0.000 6.978) 6.978 2.983 ( 0.000 0.000 -4.096) 4.096 3.040 ( 0.000 0.000 -4.998) 4.998 3.056 ( 0.000 0.000 -11.078) 11.078 3.152 ( 0.000 0.000 -5.478) 5.478 3.320 ( 0.000 0.000 -13.137) 13.137 3.370 ( 0.000 0.000 1.717) 1.717 3.410 ( 0.000 0.000 4.649) 4.649 3.451 ( 0.000 0.000 -16.061) 16.061 3.469 ( 0.000 0.000 -1.562) 1.562 3.825 ( 0.000 0.000 -2.566) 2.566 4.069 ( 0.000 0.000 -2.221) 2.221 4.070 ( 0.000 0.000 13.908) 13.908 4.138 ( 0.000 0.000 -6.310) 6.310 4.268 ( 0.000 0.000 7.185) 7.185 4.557 ( 0.000 0.000 -2.248) 2.248 4.583 ( 0.000 0.000 13.300) 13.300 4.727 ( 0.000 0.000 -5.282) 5.282 4.838 ( 0.000 0.000 -0.613) 0.613 4.904 ( 0.000 0.000 -5.338) 5.338 5.162 ( 0.000 0.000 5.148) 5.148 5.249 ( 0.000 0.000 9.758) 9.758 5.416 ( 0.000 0.000 -3.980) 3.980 5.446 ( 0.000 0.000 -3.824) 3.824 5.518 ( 0.000 0.000 4.902) 4.902 5.575 ( 0.000 0.000 -7.744) 7.744 5.711 ( 0.000 0.000 3.089) 3.089 5.738 ( 0.000 0.000 -3.548) 3.548 5.827 ( 0.000 0.000 -4.620) 4.620 6.067 ( 0.000 0.000 -3.939) 3.939 6.109 ( 0.000 0.000 -9.505) 9.505 6.153 ( 0.000 0.000 -0.181) 0.181 6.304 ( 0.000 0.000 -2.192) 2.192 6.327 ( 0.000 0.000 2.907) 2.907 6.436 ( 0.000 0.000 -15.421) 15.421 6.443 ( 0.000 0.000 -10.149) 10.149 6.537 ( 0.000 0.000 -4.370) 4.370 6.614 ( 0.000 0.000 -3.074) 3.074 6.620 ( 0.000 0.000 -5.342) 5.342 6.724 ( 0.000 0.000 3.301) 3.301 6.868 ( 0.000 0.000 3.861) 3.861 6.933 ( 0.000 0.000 0.334) 0.334 6.997 ( 0.000 0.000 0.753) 0.753 7.003 ( 0.000 0.000 3.410) 3.410 7.044 ( 0.000 0.000 7.788) 7.788 7.113 ( 0.000 0.000 6.598) 6.598 7.172 ( 0.000 0.000 5.605) 5.605 7.357 ( 0.000 0.000 -9.229) 9.229 7.376 ( 0.000 0.000 1.538) 1.538 7.572 ( 0.000 0.000 -2.738) 2.738 7.609 ( 0.000 0.000 -10.020) 10.020 7.611 ( 0.000 0.000 -0.226) 0.226 7.647 ( 0.000 0.000 3.396) 3.396 7.714 ( 0.000 0.000 -2.044) 2.044 7.847 ( 0.000 0.000 -0.342) 0.342 7.913 ( 0.000 0.000 -1.847) 1.847 7.920 ( 0.000 0.000 9.249) 9.249 8.119 ( 0.000 0.000 -9.494) 9.494 8.134 ( 0.000 0.000 -3.054) 3.054 8.236 ( 0.000 0.000 7.423) 7.423 8.496 ( 0.000 0.000 -0.619) 0.619 8.826 ( 0.000 0.000 -2.487) 2.487 8.852 ( 0.000 0.000 -1.044) 1.044 8.887 ( 0.000 0.000 6.539) 6.539 8.901 ( 0.000 0.000 8.892) 8.892 9.030 ( 0.000 0.000 5.059) 5.059 9.199 ( 0.000 0.000 -0.073) 0.073 9.224 ( 0.000 0.000 -0.058) 0.058 9.239 ( 0.000 0.000 1.118) 1.118 9.408 ( 0.000 0.000 2.597) 2.597 9.433 ( 0.000 0.000 -0.251) 0.251 9.484 ( 0.000 0.000 0.088) 0.088 9.495 ( 0.000 0.000 1.886) 1.886 9.661 ( 0.000 0.000 -2.905) 2.905 9.723 ( 0.000 0.000 -2.275) 2.275 9.734 ( 0.000 0.000 2.766) 2.766 9.938 ( 0.000 0.000 -6.112) 6.112 10.122 ( 0.000 0.000 2.204) 2.204 10.280 ( 0.000 0.000 -3.404) 3.404 10.361 ( 0.000 0.000 1.663) 1.663 10.560 ( 0.000 0.000 -0.914) 0.914 10.713 ( 0.000 0.000 2.789) 2.789 10.831 ( 0.000 0.000 -1.813) 1.813 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 14.007 0.000 24.152) 27.920 1.379 ( 10.840 0.000 23.774) 26.129 1.921 ( -9.018 0.000 5.620) 10.626 2.021 ( -12.788 0.000 17.359) 21.561 2.259 ( 7.952 0.000 1.121) 8.031 2.261 ( 11.443 0.000 28.419) 30.636 2.465 ( 7.274 0.000 -7.712) 10.601 2.557 ( 3.141 0.000 4.247) 5.282 2.610 ( -2.525 0.000 -2.894) 3.841 2.661 ( 7.727 0.000 -1.119) 7.807 2.684 ( -1.368 0.000 -1.985) 2.411 2.706 ( -3.427 0.000 1.066) 3.589 2.784 ( -0.834 0.000 -1.429) 1.655 2.882 ( -2.250 0.000 -3.300) 3.995 3.015 ( 1.671 0.000 -1.750) 2.420 3.020 ( -4.340 0.000 -3.858) 5.807 3.051 ( 0.516 0.000 -5.757) 5.780 3.187 ( -9.902 0.000 -10.932) 14.750 3.220 ( 5.815 0.000 -2.782) 6.446 3.364 ( 0.415 0.000 -0.457) 0.617 3.365 ( -6.543 0.000 -12.024) 13.689 3.420 ( 0.706 0.000 4.232) 4.291 3.478 ( -0.944 0.000 -2.279) 2.467 3.663 ( -19.747 0.000 9.410) 21.874 3.865 ( 3.436 0.000 -1.556) 3.772 4.062 ( -4.781 0.000 -1.708) 5.077 4.349 ( 5.122 0.000 1.690) 5.394 4.353 ( 10.138 0.000 -0.678) 10.160 4.531 ( -2.325 0.000 -2.165) 3.177 4.586 ( 1.182 0.000 4.453) 4.608 4.657 ( -4.421 0.000 -3.798) 5.828 4.883 ( -7.538 0.000 2.627) 7.983 4.916 ( 7.601 0.000 0.954) 7.660 5.183 ( -0.512 0.000 5.630) 5.653 5.190 ( 2.515 0.000 4.856) 5.469 5.371 ( -4.640 0.000 1.035) 4.754 5.472 ( -0.145 0.000 -5.395) 5.397 5.594 ( 4.528 0.000 0.141) 4.530 5.634 ( 2.240 0.000 -8.206) 8.507 5.730 ( -0.919 0.000 -3.299) 3.425 5.758 ( 5.120 0.000 -4.043) 6.524 5.848 ( 5.049 0.000 1.191) 5.188 6.062 ( -2.929 0.000 -8.011) 8.529 6.120 ( 0.169 0.000 -2.234) 2.241 6.169 ( 1.393 0.000 0.004) 1.393 6.271 ( -2.469 0.000 -0.976) 2.655 6.349 ( 1.914 0.000 0.874) 2.104 6.355 ( -3.693 0.000 -8.140) 8.939 6.448 ( -5.162 0.000 -5.030) 7.207 6.499 ( -3.198 0.000 -3.839) 4.996 6.514 ( 1.482 0.000 -12.098) 12.188 6.616 ( -1.287 0.000 -5.477) 5.626 6.757 ( 2.762 0.000 3.156) 4.194 6.909 ( 3.195 0.000 4.936) 5.880 6.925 ( -1.885 0.000 0.393) 1.926 6.982 ( -2.122 0.000 3.352) 3.967 7.000 ( -1.235 0.000 5.732) 5.863 7.067 ( -1.881 0.000 5.004) 5.346 7.126 ( 4.459 0.000 -0.357) 4.473 7.231 ( 4.945 0.000 3.210) 5.896 7.332 ( -2.700 0.000 0.655) 2.779 7.415 ( 4.569 0.000 -6.148) 7.660 7.587 ( -0.400 0.000 0.483) 0.628 7.630 ( 2.168 0.000 -4.159) 4.690 7.653 ( -3.222 0.000 -3.042) 4.431 7.684 ( -1.888 0.000 -3.135) 3.660 7.710 ( 6.149 0.000 -9.425) 11.253 7.756 ( -1.169 0.000 4.923) 5.060 7.871 ( -3.696 0.000 2.751) 4.608 7.985 ( 2.143 0.000 5.880) 6.259 8.045 ( -0.906 0.000 5.603) 5.676 8.052 ( -5.720 0.000 -9.735) 11.291 8.385 ( 7.013 0.000 -0.156) 7.015 8.475 ( -0.294 0.000 0.801) 0.853 8.753 ( -4.186 0.000 0.538) 4.221 8.814 ( -4.174 0.000 3.108) 5.204 8.893 ( 0.504 0.000 6.926) 6.945 8.905 ( 0.172 0.000 7.919) 7.921 9.120 ( 5.747 0.000 -2.918) 6.446 9.217 ( 1.205 0.000 -0.922) 1.517 9.231 ( 0.895 0.000 1.077) 1.400 9.257 ( 0.863 0.000 1.590) 1.809 9.394 ( -0.678 0.000 2.803) 2.884 9.430 ( -0.805 0.000 -1.318) 1.544 9.473 ( -0.181 0.000 -0.057) 0.190 9.502 ( -0.132 0.000 0.634) 0.647 9.664 ( 0.431 0.000 -2.623) 2.658 9.710 ( -1.059 0.000 -2.221) 2.461 9.787 ( 4.101 0.000 1.376) 4.326 9.932 ( -0.505 0.000 -5.326) 5.350 10.068 ( -3.253 0.000 2.522) 4.116 10.192 ( -5.049 0.000 -2.110) 5.473 10.434 ( 3.593 0.000 0.190) 3.598 10.542 ( -1.440 0.000 -0.619) 1.568 10.747 ( 2.602 0.000 2.447) 3.572 10.829 ( -0.409 0.000 -0.589) 0.718 ======================= Grid point 72 (27/48) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -13.550 0.000 14.667) 19.968 1.664 ( 13.550 0.000 14.667) 19.968 1.673 ( -17.148 0.000 19.486) 25.957 1.673 ( 17.148 0.000 19.486) 25.957 2.462 ( -9.473 0.000 -1.328) 9.566 2.462 ( 9.473 0.000 -1.328) 9.566 2.522 ( -5.552 0.000 9.557) 11.053 2.522 ( 5.552 0.000 9.557) 11.053 2.661 ( -7.354 0.000 1.523) 7.510 2.661 ( 7.354 0.000 1.523) 7.510 2.667 ( -0.738 0.000 -0.520) 0.903 2.667 ( 0.738 0.000 -0.520) 0.903 2.912 ( -4.355 0.000 -3.562) 5.626 2.912 ( 4.355 0.000 -3.562) 5.626 2.918 ( -10.148 0.000 -5.542) 11.563 2.918 ( 10.148 0.000 -5.542) 11.563 3.064 ( -1.628 0.000 -5.709) 5.937 3.064 ( 1.628 0.000 -5.709) 5.937 3.320 ( -7.377 0.000 1.647) 7.559 3.320 ( 7.377 0.000 1.647) 7.559 3.341 ( -3.864 0.000 -2.691) 4.709 3.341 ( 3.864 0.000 -2.691) 4.709 3.439 ( -1.379 0.000 1.613) 2.122 3.439 ( 1.379 0.000 1.613) 2.122 3.957 ( -4.619 0.000 -0.770) 4.683 3.957 ( 4.619 0.000 -0.770) 4.683 4.456 ( -4.338 0.000 -1.226) 4.507 4.456 ( 4.338 0.000 -1.226) 4.507 4.532 ( -6.108 0.000 -6.252) 8.740 4.532 ( 6.108 0.000 -6.252) 8.740 4.691 ( -7.222 0.000 3.989) 8.250 4.691 ( 7.222 0.000 3.989) 8.250 5.096 ( -7.388 0.000 7.392) 10.451 5.096 ( 7.388 0.000 7.392) 10.451 5.268 ( -4.415 0.000 3.576) 5.682 5.268 ( 4.415 0.000 3.576) 5.682 5.546 ( -5.872 0.000 -10.703) 12.208 5.546 ( 5.872 0.000 -10.703) 12.208 5.685 ( -3.325 0.000 -2.206) 3.991 5.685 ( 3.325 0.000 -2.206) 3.991 5.930 ( -5.138 0.000 -5.002) 7.171 5.930 ( 5.138 0.000 -5.002) 7.171 6.029 ( -6.012 0.000 0.763) 6.060 6.029 ( 6.012 0.000 0.763) 6.060 6.212 ( -2.499 0.000 -0.079) 2.500 6.212 ( 2.499 0.000 -0.079) 2.500 6.351 ( -2.649 0.000 -7.188) 7.661 6.351 ( 2.649 0.000 -7.188) 7.661 6.415 ( -3.889 0.000 -1.923) 4.338 6.415 ( 3.889 0.000 -1.923) 4.338 6.577 ( -2.488 0.000 -9.097) 9.431 6.577 ( 2.488 0.000 -9.097) 9.431 6.838 ( -4.420 0.000 2.732) 5.196 6.838 ( 4.420 0.000 2.732) 5.196 6.978 ( -0.825 0.000 2.968) 3.081 6.978 ( 0.825 0.000 2.968) 3.081 6.991 ( -4.012 0.000 5.835) 7.081 6.991 ( 4.012 0.000 5.835) 7.081 7.217 ( -3.935 0.000 0.728) 4.002 7.217 ( 3.935 0.000 0.728) 4.002 7.438 ( -9.667 0.000 -1.809) 9.835 7.438 ( 9.667 0.000 -1.809) 9.835 7.536 ( -6.014 0.000 -3.277) 6.849 7.536 ( 6.014 0.000 -3.277) 6.849 7.661 ( -0.604 0.000 -3.427) 3.480 7.661 ( 0.604 0.000 -3.427) 3.480 7.800 ( -2.669 0.000 5.950) 6.522 7.800 ( 2.669 0.000 5.950) 6.522 7.889 ( -8.481 0.000 -10.172) 13.244 7.889 ( 8.481 0.000 -10.172) 13.244 8.030 ( -1.688 0.000 6.527) 6.742 8.030 ( 1.688 0.000 6.527) 6.742 8.481 ( -1.737 0.000 -1.733) 2.454 8.481 ( 1.737 0.000 -1.733) 2.454 8.718 ( -2.642 0.000 4.151) 4.921 8.718 ( 2.642 0.000 4.151) 4.921 8.903 ( -0.337 0.000 7.139) 7.147 8.903 ( 0.337 0.000 7.139) 7.147 9.215 ( -2.231 0.000 -3.082) 3.804 9.215 ( 2.231 0.000 -3.082) 3.804 9.256 ( -0.952 0.000 2.193) 2.391 9.256 ( 0.952 0.000 2.193) 2.391 9.400 ( -1.332 0.000 0.170) 1.343 9.400 ( 1.332 0.000 0.170) 1.343 9.485 ( -1.066 0.000 -0.506) 1.180 9.485 ( 1.066 0.000 -0.506) 1.180 9.683 ( -1.199 0.000 -2.221) 2.524 9.683 ( 1.199 0.000 -2.221) 2.524 9.881 ( -3.965 0.000 -1.189) 4.139 9.881 ( 3.965 0.000 -1.189) 4.139 10.081 ( -4.257 0.000 -0.892) 4.349 10.081 ( 4.257 0.000 -0.892) 4.349 10.500 ( -2.413 0.000 -0.116) 2.415 10.500 ( 2.413 0.000 -0.116) 2.415 10.803 ( -2.041 0.000 1.307) 2.424 10.803 ( 2.041 0.000 1.307) 2.424 ======================= Grid point 75 (28/48) ======================= q-point: ( 0.00 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 10.703 22.961) 25.333 1.369 ( 0.000 11.361 25.910) 28.291 2.122 ( 0.000 7.371 2.459) 7.771 2.205 ( 0.000 12.454 25.472) 28.354 2.236 ( 0.000 10.202 12.552) 16.175 2.354 ( 0.000 6.375 2.276) 6.769 2.362 ( 0.000 0.798 -8.917) 8.953 2.484 ( 0.000 2.800 6.650) 7.215 2.559 ( 0.000 -1.181 3.045) 3.267 2.676 ( 0.000 4.605 -5.194) 6.942 2.728 ( 0.000 -5.894 1.122) 6.000 2.760 ( 0.000 -3.802 -1.155) 3.974 2.845 ( 0.000 13.800 2.029) 13.948 2.901 ( 0.000 -3.855 -6.241) 7.336 2.962 ( 0.000 1.771 4.583) 4.914 3.011 ( 0.000 -1.129 -2.464) 2.710 3.094 ( 0.000 1.605 -9.091) 9.232 3.204 ( 0.000 4.767 -7.243) 8.671 3.311 ( 0.000 -0.445 -11.696) 11.704 3.387 ( 0.000 1.626 0.342) 1.661 3.400 ( 0.000 -1.034 3.948) 4.081 3.450 ( 0.000 -0.294 -15.212) 15.215 3.517 ( 0.000 4.722 -1.961) 5.113 3.801 ( 0.000 -2.220 -4.374) 4.905 4.073 ( 0.000 0.229 9.127) 9.130 4.098 ( 0.000 2.911 1.092) 3.109 4.143 ( 0.000 0.667 -2.917) 2.992 4.278 ( 0.000 1.040 6.463) 6.546 4.539 ( 0.000 -0.248 6.399) 6.403 4.639 ( 0.000 4.180 5.195) 6.668 4.714 ( 0.000 -1.576 -4.815) 5.066 4.794 ( 0.000 -4.334 0.162) 4.337 4.873 ( 0.000 -3.249 -4.670) 5.689 5.188 ( 0.000 2.404 4.705) 5.283 5.194 ( 0.000 -5.385 9.399) 10.832 5.348 ( 0.000 -5.911 -3.621) 6.932 5.458 ( 0.000 0.267 -2.206) 2.222 5.537 ( 0.000 -3.196 -6.390) 7.145 5.568 ( 0.000 2.497 4.164) 4.855 5.683 ( 0.000 -0.849 -1.073) 1.368 5.776 ( 0.000 1.259 -1.743) 2.150 5.783 ( 0.000 -4.682 -4.224) 6.306 5.981 ( 0.000 -6.202 0.107) 6.203 6.005 ( 0.000 -8.805 -6.159) 10.745 6.199 ( 0.000 4.051 -1.259) 4.242 6.307 ( 0.000 -1.743 -4.857) 5.161 6.360 ( 0.000 2.925 1.273) 3.190 6.423 ( 0.000 -1.517 -14.001) 14.083 6.434 ( 0.000 -0.197 -8.103) 8.105 6.531 ( 0.000 3.992 -0.120) 3.993 6.551 ( 0.000 -4.070 -1.627) 4.383 6.694 ( 0.000 3.517 -5.479) 6.511 6.838 ( 0.000 8.298 0.459) 8.310 6.846 ( 0.000 -2.010 5.695) 6.039 6.945 ( 0.000 0.384 -1.806) 1.846 6.995 ( 0.000 0.170 1.177) 1.189 7.021 ( 0.000 -0.870 7.584) 7.634 7.051 ( 0.000 4.859 -2.308) 5.379 7.108 ( 0.000 -0.323 5.960) 5.968 7.194 ( 0.000 1.584 3.551) 3.888 7.318 ( 0.000 -3.237 -5.428) 6.320 7.391 ( 0.000 1.411 1.213) 1.860 7.493 ( 0.000 -5.464 -5.529) 7.773 7.619 ( 0.000 -1.831 0.585) 1.922 7.630 ( 0.000 0.324 1.564) 1.597 7.719 ( 0.000 3.773 -0.317) 3.787 7.732 ( 0.000 6.403 -6.864) 9.387 7.872 ( 0.000 0.895 4.448) 4.537 7.906 ( 0.000 -1.112 -0.860) 1.406 7.966 ( 0.000 5.495 1.798) 5.782 7.967 ( 0.000 -10.166 -7.111) 12.406 8.196 ( 0.000 1.873 -7.446) 7.678 8.206 ( 0.000 -3.707 6.300) 7.310 8.478 ( 0.000 -1.594 -0.660) 1.725 8.666 ( 0.000 -8.458 3.422) 9.124 8.717 ( 0.000 -9.113 0.580) 9.132 8.897 ( 0.000 -4.021 6.376) 7.538 8.962 ( 0.000 -1.525 4.858) 5.091 8.977 ( 0.000 2.527 4.412) 5.084 9.097 ( 0.000 -7.181 2.685) 7.666 9.183 ( 0.000 -0.460 -2.508) 2.550 9.255 ( 0.000 1.349 0.483) 1.433 9.465 ( 0.000 -1.087 -1.369) 1.748 9.467 ( 0.000 -1.831 -1.483) 2.356 9.624 ( 0.000 7.668 -1.426) 7.800 9.628 ( 0.000 -1.781 -2.040) 2.708 9.649 ( 0.000 15.511 1.313) 15.566 9.731 ( 0.000 0.644 2.396) 2.481 9.824 ( 0.000 11.928 -1.486) 12.020 9.946 ( 0.000 -0.013 -5.065) 5.065 10.134 ( 0.000 1.733 1.843) 2.529 10.303 ( 0.000 2.889 -3.907) 4.859 10.325 ( 0.000 -3.781 1.824) 4.197 10.507 ( 0.000 -5.247 -0.847) 5.315 10.711 ( 0.000 -0.244 2.578) 2.590 10.820 ( 0.000 -1.121 -1.282) 1.703 ======================= Grid point 76 (29/48) ======================= q-point: ( 0.25 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 11.151 7.078 22.783) 26.334 1.505 ( 11.124 11.329 21.791) 26.962 1.986 ( -10.603 5.656 9.313) 15.204 2.095 ( -12.001 7.499 11.532) 18.255 2.305 ( 4.616 3.979 3.227) 6.896 2.371 ( 7.824 10.036 17.885) 21.950 2.454 ( 5.435 0.276 -4.759) 7.229 2.548 ( -0.036 -2.165 1.594) 2.689 2.628 ( -0.368 -1.675 2.846) 3.322 2.684 ( 6.491 -1.427 1.054) 6.729 2.714 ( 1.653 6.925 -4.766) 8.568 2.741 ( -0.255 2.010 -1.260) 2.385 2.821 ( -1.656 7.482 -0.251) 7.668 2.904 ( 2.381 2.948 -2.389) 4.480 2.989 ( -0.880 -0.731 -2.392) 2.651 3.001 ( -0.907 -4.105 -4.014) 5.812 3.053 ( -3.642 2.045 -5.726) 7.087 3.207 ( -8.885 2.685 -7.693) 12.056 3.257 ( 4.589 3.397 -4.339) 7.171 3.344 ( -1.907 -0.703 -6.503) 6.813 3.387 ( -2.392 0.742 -6.618) 7.076 3.437 ( 2.093 2.263 3.445) 4.623 3.539 ( -0.550 6.064 -2.948) 6.765 3.731 ( -16.480 6.929 8.094) 19.625 3.851 ( 2.253 -0.922 -0.763) 2.551 4.072 ( -5.010 1.183 -0.102) 5.149 4.272 ( 6.935 -5.003 0.401) 8.561 4.399 ( 7.215 1.523 0.036) 7.374 4.533 ( -1.493 0.575 0.630) 1.720 4.614 ( -2.717 0.999 -1.547) 3.283 4.631 ( -1.745 -1.120 1.480) 2.548 4.849 ( -4.647 -4.068 2.232) 6.566 4.891 ( 5.398 -1.991 2.660) 6.338 5.134 ( -0.882 -4.816 6.000) 7.744 5.220 ( 2.565 2.520 4.049) 5.415 5.377 ( -3.131 0.713 -0.486) 3.248 5.498 ( 0.584 0.469 -3.334) 3.417 5.524 ( 3.419 -6.274 -2.464) 7.558 5.622 ( 2.687 -1.338 -5.408) 6.185 5.698 ( 2.970 -4.089 -2.933) 5.843 5.766 ( -1.033 0.883 -3.704) 3.945 5.816 ( 3.888 -2.054 2.670) 5.144 5.929 ( -2.961 -11.464 -5.155) 12.914 6.041 ( -0.545 -5.725 -0.175) 5.754 6.219 ( 1.779 4.218 -0.591) 4.616 6.303 ( -0.337 -0.135 -4.684) 4.698 6.337 ( -2.781 -0.271 -6.474) 7.052 6.385 ( -0.481 2.464 -1.022) 2.711 6.439 ( -2.923 2.375 -1.276) 3.976 6.486 ( 1.681 -2.265 -9.462) 9.873 6.576 ( 0.172 3.313 -4.984) 5.987 6.634 ( -3.250 3.762 -5.730) 7.586 6.842 ( 1.480 5.092 2.016) 5.673 6.891 ( 2.332 -0.324 4.762) 5.313 6.938 ( -0.474 0.863 -1.003) 1.406 6.985 ( -1.511 1.102 2.661) 3.253 7.017 ( -0.568 2.047 3.802) 4.355 7.084 ( -1.815 1.388 5.695) 6.136 7.130 ( 4.539 0.517 -0.969) 4.670 7.242 ( 4.540 1.006 1.311) 4.832 7.319 ( -1.361 -1.996 -0.998) 2.614 7.371 ( 0.746 -2.525 -2.749) 3.806 7.520 ( -0.242 -6.859 -3.762) 7.827 7.594 ( -1.032 0.047 1.317) 1.674 7.642 ( 0.611 -3.110 -3.213) 4.513 7.721 ( -1.638 1.559 -0.743) 2.380 7.755 ( -3.369 1.269 1.461) 3.885 7.799 ( 3.579 5.796 -5.685) 8.873 7.891 ( -3.460 -1.407 -1.697) 4.103 7.981 ( -0.324 0.940 -1.283) 1.623 7.996 ( 3.879 0.062 4.289) 5.783 8.101 ( -2.823 2.402 -1.310) 3.931 8.352 ( 6.845 -3.304 -1.591) 7.765 8.472 ( -0.255 -0.454 0.465) 0.698 8.624 ( -2.679 -9.504 2.677) 10.231 8.698 ( -3.456 -8.844 -0.670) 9.519 8.882 ( 0.090 -2.139 7.415) 7.718 8.943 ( -1.669 1.370 6.277) 6.638 9.007 ( 2.831 -5.406 2.772) 6.702 9.104 ( 0.065 -7.563 2.584) 7.993 9.219 ( 2.058 -0.250 -0.715) 2.193 9.255 ( 0.196 1.821 -0.449) 1.886 9.458 ( -0.524 -1.828 -0.987) 2.143 9.464 ( -0.473 -2.090 -2.046) 2.963 9.610 ( 0.124 10.605 -0.577) 10.622 9.640 ( 0.848 1.083 -1.209) 1.831 9.653 ( 0.148 8.909 -1.742) 9.079 9.767 ( -1.122 8.109 -0.838) 8.229 9.807 ( 2.383 2.398 0.433) 3.408 9.957 ( 0.270 2.384 -4.025) 4.686 10.090 ( -2.731 3.071 2.245) 4.683 10.211 ( -4.693 2.683 -1.950) 5.746 10.397 ( 3.019 -3.902 0.028) 4.933 10.492 ( -1.226 -4.977 -0.702) 5.173 10.743 ( 2.426 -0.489 2.236) 3.335 10.819 ( -0.366 -1.122 -0.321) 1.223 ======================= Grid point 77 (30/48) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -15.486 4.237 18.153) 24.234 1.684 ( 15.486 4.237 18.153) 24.234 1.797 ( -14.225 9.939 15.199) 23.068 1.797 ( 14.225 9.939 15.199) 23.068 2.428 ( -6.363 -5.035 0.528) 8.131 2.428 ( 6.363 -5.035 0.528) 8.131 2.506 ( -2.465 1.817 4.361) 5.329 2.506 ( 2.465 1.817 4.361) 5.329 2.706 ( -4.083 5.336 0.893) 6.778 2.706 ( 4.083 5.336 0.893) 6.778 2.783 ( -2.628 6.871 -1.855) 7.587 2.783 ( 2.628 6.871 -1.855) 7.587 2.870 ( -7.983 -2.088 -3.123) 8.823 2.870 ( 7.983 -2.088 -3.123) 8.823 2.990 ( -4.270 4.479 -5.233) 8.104 2.990 ( 4.270 4.479 -5.233) 8.104 3.021 ( -3.745 -1.918 -5.724) 7.104 3.021 ( 3.745 -1.918 -5.724) 7.104 3.352 ( -4.110 1.731 -3.797) 5.857 3.352 ( 4.110 1.731 -3.797) 5.857 3.381 ( -8.658 6.181 4.524) 11.559 3.381 ( 8.658 6.181 4.524) 11.559 3.501 ( -2.901 6.643 0.607) 7.274 3.501 ( 2.901 6.643 0.607) 7.274 3.949 ( -5.540 -0.902 0.613) 5.646 3.949 ( 5.540 -0.902 0.613) 5.646 4.434 ( -6.794 -2.027 -2.452) 7.502 4.434 ( 6.794 -2.027 -2.452) 7.502 4.527 ( -4.297 -0.828 -5.060) 6.690 4.527 ( 4.297 -0.828 -5.060) 6.690 4.696 ( -5.950 0.384 5.031) 7.802 4.696 ( 5.950 0.384 5.031) 7.802 5.049 ( -6.719 -4.563 7.563) 11.098 5.049 ( 6.719 -4.563 7.563) 11.098 5.301 ( -4.178 2.634 2.738) 5.647 5.301 ( 4.178 2.634 2.738) 5.647 5.519 ( -3.493 -2.928 -7.955) 9.168 5.519 ( 3.493 -2.928 -7.955) 9.168 5.700 ( -3.849 0.983 -3.160) 5.076 5.700 ( 3.849 0.983 -3.160) 5.076 5.830 ( -4.954 -9.599 -4.184) 11.584 5.830 ( 4.954 -9.599 -4.184) 11.584 5.954 ( -6.274 -5.410 2.093) 8.544 5.954 ( 6.274 -5.410 2.093) 8.544 6.262 ( -2.147 3.280 -1.791) 4.310 6.262 ( 2.147 3.280 -1.791) 4.310 6.337 ( -2.218 0.253 -4.201) 4.758 6.337 ( 2.218 0.253 -4.201) 4.758 6.471 ( -3.367 2.639 -3.816) 5.732 6.471 ( 3.367 2.639 -3.816) 5.732 6.588 ( -1.465 2.561 -7.593) 8.146 6.588 ( 1.465 2.561 -7.593) 8.146 6.889 ( -2.192 3.097 1.179) 3.973 6.889 ( 2.192 3.097 1.179) 3.973 6.957 ( -1.471 -0.063 2.998) 3.340 6.957 ( 1.471 -0.063 2.998) 3.340 7.022 ( -2.093 2.732 4.321) 5.524 7.022 ( 2.093 2.732 4.321) 5.524 7.228 ( -4.115 1.001 0.984) 4.347 7.228 ( 4.115 1.001 0.984) 4.347 7.396 ( -3.879 -5.257 -3.149) 7.253 7.396 ( 3.879 -5.257 -3.149) 7.253 7.488 ( -2.913 -1.997 -1.408) 3.803 7.488 ( 2.913 -1.997 -1.408) 3.803 7.681 ( -1.123 -0.551 -1.901) 2.276 7.681 ( 1.123 -0.551 -1.901) 2.276 7.784 ( -3.616 -1.973 2.006) 4.582 7.784 ( 3.616 -1.973 2.006) 4.582 7.921 ( -4.218 4.102 -5.447) 8.018 7.921 ( 4.218 4.102 -5.447) 8.018 8.063 ( -2.005 3.298 3.144) 4.978 8.063 ( 2.005 3.298 3.144) 4.978 8.465 ( -1.941 -1.675 -1.362) 2.903 8.465 ( 1.941 -1.675 -1.362) 2.903 8.601 ( -2.649 -9.635 1.274) 10.073 8.601 ( 2.649 -9.635 1.274) 10.073 8.905 ( -1.616 -0.537 7.264) 7.461 8.905 ( 1.616 -0.537 7.264) 7.461 9.076 ( -2.684 -8.114 2.215) 8.829 9.076 ( 2.684 -8.114 2.215) 8.829 9.252 ( -0.919 1.267 -0.122) 1.569 9.252 ( 0.919 1.267 -0.122) 1.569 9.452 ( -0.287 -2.281 -1.637) 2.822 9.452 ( 0.287 -2.281 -1.637) 2.822 9.629 ( -1.115 8.437 -0.975) 8.566 9.629 ( 1.115 8.437 -0.975) 8.566 9.699 ( -3.247 5.665 -2.579) 7.020 9.699 ( 3.247 5.665 -2.579) 7.020 9.904 ( -4.531 1.872 -0.147) 4.905 9.904 ( 4.531 1.872 -0.147) 4.905 10.108 ( -4.024 4.054 -0.837) 5.773 10.108 ( 4.024 4.054 -0.837) 5.773 10.454 ( -2.211 -4.694 -0.215) 5.193 10.454 ( 2.211 -4.694 -0.215) 5.193 10.794 ( -1.878 -0.930 1.250) 2.440 10.794 ( 1.878 -0.930 1.250) 2.440 ======================= Grid point 80 (31/48) ======================= q-point: ( 0.00 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 0.000 16.431 16.149) 23.038 1.623 ( 0.000 15.212 20.083) 25.194 2.256 ( 0.000 6.391 5.874) 8.680 2.310 ( 0.000 -0.803 0.047) 0.805 2.417 ( 0.000 3.738 -1.604) 4.067 2.466 ( 0.000 5.986 7.078) 9.270 2.493 ( 0.000 2.427 1.427) 2.815 2.558 ( 0.000 -2.095 0.927) 2.291 2.593 ( 0.000 -3.356 2.225) 4.026 2.598 ( 0.000 -4.387 7.467) 8.660 2.633 ( 0.000 14.607 11.228) 18.423 2.728 ( 0.000 -0.923 -1.184) 1.501 2.912 ( 0.000 -3.210 -0.343) 3.228 2.966 ( 0.000 9.423 -7.885) 12.287 3.076 ( 0.000 4.998 1.861) 5.333 3.098 ( 0.000 -1.105 -8.922) 8.990 3.185 ( 0.000 15.699 -5.816) 16.742 3.300 ( 0.000 4.807 -4.615) 6.664 3.331 ( 0.000 4.255 -7.905) 8.977 3.372 ( 0.000 -2.070 3.881) 4.398 3.432 ( 0.000 -1.819 -13.982) 14.100 3.467 ( 0.000 11.094 2.041) 11.280 3.615 ( 0.000 4.054 -2.060) 4.548 3.767 ( 0.000 -0.206 -7.678) 7.681 4.043 ( 0.000 -4.167 -4.190) 5.909 4.167 ( 0.000 4.348 7.186) 8.399 4.197 ( 0.000 5.829 6.952) 9.073 4.311 ( 0.000 2.637 3.839) 4.658 4.553 ( 0.000 1.203 7.956) 8.047 4.650 ( 0.000 -6.515 0.686) 6.551 4.658 ( 0.000 -4.830 -2.675) 5.521 4.758 ( 0.000 4.292 4.692) 6.359 4.783 ( 0.000 -6.813 -3.467) 7.645 5.071 ( 0.000 -6.976 8.610) 11.082 5.189 ( 0.000 -8.771 -0.049) 8.771 5.225 ( 0.000 -2.978 -0.023) 2.978 5.440 ( 0.000 -1.941 -1.172) 2.268 5.454 ( 0.000 -7.044 -4.087) 8.144 5.541 ( 0.000 -3.146 1.670) 3.562 5.670 ( 0.000 -1.794 -3.335) 3.787 5.723 ( 0.000 0.799 1.193) 1.436 5.758 ( 0.000 -1.586 0.448) 1.648 5.867 ( 0.000 -4.918 -0.947) 5.009 5.908 ( 0.000 -2.120 2.147) 3.017 6.274 ( 0.000 2.859 -4.441) 5.282 6.280 ( 0.000 -0.378 -5.170) 5.184 6.382 ( 0.000 -2.425 -11.413) 11.668 6.394 ( 0.000 0.524 -7.631) 7.649 6.476 ( 0.000 2.778 0.897) 2.919 6.507 ( 0.000 1.891 0.741) 2.031 6.627 ( 0.000 4.440 2.118) 4.920 6.712 ( 0.000 -2.420 -0.134) 2.423 6.819 ( 0.000 0.699 3.297) 3.370 6.930 ( 0.000 0.895 -0.063) 0.897 6.983 ( 0.000 3.374 -2.118) 3.984 7.014 ( 0.000 0.801 1.163) 1.413 7.020 ( 0.000 1.209 1.632) 2.031 7.119 ( 0.000 1.848 1.564) 2.421 7.158 ( 0.000 5.312 -3.388) 6.301 7.215 ( 0.000 1.055 0.090) 1.059 7.267 ( 0.000 -1.445 2.721) 3.081 7.393 ( 0.000 -4.389 -6.117) 7.528 7.411 ( 0.000 0.423 0.694) 0.813 7.577 ( 0.000 -1.492 1.974) 2.474 7.631 ( 0.000 -0.566 1.261) 1.382 7.685 ( 0.000 -12.252 -2.620) 12.529 7.805 ( 0.000 3.403 0.446) 3.432 7.871 ( 0.000 1.784 -8.522) 8.707 7.901 ( 0.000 3.670 3.424) 5.019 7.905 ( 0.000 0.246 -4.770) 4.776 8.100 ( 0.000 4.181 -3.746) 5.614 8.109 ( 0.000 -1.717 5.440) 5.704 8.209 ( 0.000 -0.517 -6.211) 6.233 8.447 ( 0.000 -1.505 -1.828) 2.368 8.554 ( 0.000 -7.200 1.262) 7.310 8.598 ( 0.000 -0.153 2.458) 2.463 8.796 ( 0.000 -5.811 6.555) 8.760 8.908 ( 0.000 -3.128 7.464) 8.093 8.930 ( 0.000 -5.478 1.212) 5.610 9.122 ( 0.000 -5.440 0.594) 5.472 9.136 ( 0.000 7.884 1.633) 8.051 9.315 ( 0.000 3.956 -4.390) 5.910 9.412 ( 0.000 -3.096 -3.417) 4.611 9.426 ( 0.000 -2.408 -2.268) 3.308 9.616 ( 0.000 0.299 -0.088) 0.312 9.672 ( 0.000 -0.591 1.246) 1.379 9.757 ( 0.000 1.523 -1.453) 2.105 9.853 ( 0.000 3.546 0.623) 3.600 9.928 ( 0.000 0.313 -1.921) 1.947 10.044 ( 0.000 6.955 -1.923) 7.216 10.230 ( 0.000 -5.828 2.666) 6.409 10.247 ( 0.000 11.992 0.783) 12.018 10.371 ( 0.000 -2.944 0.132) 2.946 10.417 ( 0.000 3.223 -5.185) 6.105 10.701 ( 0.000 -1.020 1.748) 2.023 10.785 ( 0.000 -2.926 -0.796) 3.032 ======================= Grid point 81 (32/48) ======================= q-point: ( 0.25 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 6.587 12.285 18.421) 23.101 1.754 ( 9.736 14.616 16.803) 24.306 2.098 ( -11.779 5.957 11.622) 17.587 2.240 ( -7.692 5.191 7.164) 11.724 2.305 ( -4.731 -4.481 1.827) 6.767 2.442 ( -6.787 -3.699 5.687) 9.596 2.517 ( 4.407 6.208 -2.875) 8.138 2.597 ( 2.066 7.155 5.226) 9.098 2.642 ( 6.610 -0.633 0.692) 6.676 2.670 ( 3.224 -5.314 4.023) 7.404 2.689 ( 3.593 2.872 2.827) 5.399 2.773 ( 5.466 -0.170 -3.712) 6.609 2.882 ( -2.030 -3.177 -3.638) 5.239 2.961 ( -2.674 2.947 -5.757) 6.998 2.999 ( -4.094 4.945 -5.964) 8.763 3.099 ( -0.866 5.537 -3.704) 6.717 3.132 ( -5.900 6.274 -9.592) 12.891 3.318 ( -1.726 6.723 -4.205) 8.116 3.328 ( 2.272 2.419 -9.928) 10.468 3.374 ( -1.554 5.755 -5.078) 7.831 3.430 ( 3.291 11.480 2.042) 12.115 3.503 ( 6.797 4.309 4.650) 9.294 3.674 ( 1.133 7.429 -3.859) 8.448 3.788 ( 2.310 -1.066 -4.281) 4.980 3.969 ( -11.971 13.848 8.343) 20.117 4.108 ( -7.383 0.902 8.347) 11.180 4.170 ( 9.278 -3.612 -5.250) 11.256 4.411 ( 4.689 -0.149 1.368) 4.887 4.543 ( -3.356 -1.228 -1.121) 3.746 4.560 ( -1.996 -2.810 2.615) 4.326 4.658 ( -1.271 -0.896 0.801) 1.750 4.745 ( -2.017 -6.001 3.500) 7.234 4.849 ( 3.980 -2.189 4.187) 6.178 5.023 ( -1.875 -6.145 7.121) 9.591 5.240 ( 1.687 -2.900 0.968) 3.492 5.295 ( 4.053 -15.006 -4.331) 16.136 5.407 ( 0.505 1.924 0.769) 2.133 5.473 ( -2.068 -5.780 0.759) 6.186 5.566 ( 4.775 -3.344 -1.583) 6.041 5.660 ( -0.806 -0.775 -2.501) 2.739 5.716 ( -2.315 -6.214 -2.193) 6.984 5.768 ( 1.883 -0.166 1.545) 2.441 5.814 ( -1.523 -0.168 -1.279) 1.996 5.943 ( -0.796 -4.629 2.208) 5.190 6.284 ( 0.636 1.124 -5.279) 5.434 6.303 ( 1.853 1.620 -4.429) 5.067 6.338 ( -1.438 0.557 -7.651) 7.805 6.438 ( 0.670 -0.260 -6.120) 6.162 6.461 ( -1.127 1.254 -0.274) 1.708 6.479 ( 0.002 3.895 -0.553) 3.934 6.639 ( 0.654 3.190 -0.382) 3.279 6.689 ( -1.595 -0.349 -1.073) 1.954 6.849 ( 2.593 1.051 3.106) 4.180 6.945 ( -0.115 2.748 -1.039) 2.941 6.984 ( 0.563 3.751 -1.893) 4.239 7.017 ( 0.408 0.973 2.490) 2.704 7.065 ( 1.659 2.117 0.236) 2.700 7.122 ( -0.719 2.909 3.492) 4.602 7.153 ( 1.825 2.175 -3.144) 4.236 7.245 ( 2.301 -1.300 1.304) 2.947 7.266 ( 0.593 -1.921 -1.544) 2.535 7.352 ( -3.529 -0.606 0.468) 3.611 7.412 ( -0.435 -3.376 -3.313) 4.750 7.566 ( 0.312 -4.667 -3.063) 5.591 7.585 ( -3.089 -1.303 -0.129) 3.355 7.686 ( -0.234 -6.331 1.675) 6.553 7.751 ( -3.957 -2.204 1.359) 4.729 7.793 ( -5.079 -1.629 -0.949) 5.418 7.942 ( 4.515 6.551 -5.645) 9.755 8.013 ( 6.157 1.652 0.336) 6.384 8.084 ( -1.404 7.488 -3.019) 8.194 8.146 ( 2.379 1.863 0.783) 3.122 8.286 ( 5.621 -2.875 -4.701) 7.871 8.438 ( -0.713 -3.438 -1.389) 3.776 8.499 ( -3.573 -4.228 2.052) 5.904 8.563 ( -4.073 -4.013 -0.097) 5.719 8.821 ( 2.386 -3.880 6.839) 8.217 8.906 ( -0.786 -4.753 5.800) 7.540 8.925 ( 0.202 -3.554 2.538) 4.372 9.030 ( -4.123 -2.197 2.610) 5.351 9.220 ( 3.475 1.771 0.878) 3.998 9.310 ( -0.481 3.171 -3.457) 4.716 9.405 ( -0.615 -3.011 -3.464) 4.630 9.416 ( -0.904 -2.481 -2.278) 3.488 9.635 ( 1.727 0.579 0.006) 1.822 9.716 ( 2.991 1.442 -1.019) 3.473 9.742 ( -1.042 1.223 -0.162) 1.615 9.834 ( -1.725 -1.172 -0.811) 2.238 9.912 ( -0.008 5.067 0.056) 5.068 10.032 ( -2.011 4.476 -1.811) 5.230 10.241 ( 0.482 9.883 2.035) 10.102 10.265 ( 2.339 -0.607 -0.060) 2.417 10.342 ( -2.318 1.035 -0.300) 2.556 10.392 ( -1.925 -1.382 -3.354) 4.107 10.724 ( 1.779 -1.770 1.504) 2.926 10.783 ( -0.356 -2.976 -0.162) 3.002 ======================= Grid point 82 (33/48) ======================= q-point: (-0.50 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -13.735 7.357 16.795) 22.910 1.799 ( 13.735 7.357 16.795) 22.910 2.001 ( -11.935 10.789 12.385) 20.303 2.001 ( 11.935 10.789 12.385) 20.303 2.305 ( -3.547 -6.296 5.666) 9.183 2.305 ( 3.547 -6.296 5.666) 9.183 2.607 ( -1.516 6.565 0.687) 6.772 2.607 ( 1.516 6.565 0.687) 6.772 2.725 ( -0.846 -4.583 0.695) 4.712 2.725 ( 0.846 -4.583 0.695) 4.712 2.810 ( -6.504 -1.140 -1.067) 6.689 2.810 ( 6.504 -1.140 -1.067) 6.689 2.888 ( -1.341 1.263 -6.909) 7.150 2.888 ( 1.341 1.263 -6.909) 7.150 2.952 ( -7.576 -1.138 -9.370) 12.103 2.952 ( 7.576 -1.138 -9.370) 12.103 3.182 ( -6.564 11.179 -6.392) 14.453 3.182 ( 6.564 11.179 -6.392) 14.453 3.385 ( -1.213 2.173 -7.562) 7.961 3.385 ( 1.213 2.173 -7.562) 7.961 3.584 ( -5.740 12.818 4.716) 14.816 3.584 ( 5.740 12.818 4.716) 14.816 3.688 ( -5.934 14.991 3.316) 16.460 3.688 ( 5.934 14.991 3.316) 16.460 3.927 ( -7.585 -1.349 4.432) 8.888 3.927 ( 7.585 -1.349 4.432) 8.888 4.395 ( -9.218 -1.660 -3.946) 10.164 4.395 ( 9.218 -1.660 -3.946) 10.164 4.498 ( -2.230 -2.333 -0.791) 3.323 4.498 ( 2.230 -2.333 -0.791) 3.323 4.683 ( -2.795 -2.845 4.549) 6.050 4.683 ( 2.795 -2.845 4.549) 6.050 4.950 ( -4.659 -4.966 7.963) 10.477 4.950 ( 4.659 -4.966 7.963) 10.477 5.295 ( -2.561 -7.776 -3.420) 8.873 5.295 ( 2.561 -7.776 -3.420) 8.873 5.445 ( -1.250 -2.029 1.720) 2.939 5.445 ( 1.250 -2.029 1.720) 2.939 5.635 ( -1.945 -7.107 -0.651) 7.397 5.635 ( 1.945 -7.107 -0.651) 7.397 5.732 ( -4.201 0.759 -4.709) 6.356 5.732 ( 4.201 0.759 -4.709) 6.356 5.868 ( -4.784 -3.590 2.447) 6.463 5.868 ( 4.784 -3.590 2.447) 6.463 6.297 ( -0.769 1.208 -5.919) 6.090 6.297 ( 0.769 1.208 -5.919) 6.090 6.381 ( -3.284 2.726 -2.645) 5.021 6.381 ( 3.284 2.726 -2.645) 5.021 6.485 ( -0.706 0.835 -1.904) 2.196 6.485 ( 0.706 0.835 -1.904) 2.196 6.656 ( -1.127 2.258 -2.051) 3.252 6.656 ( 1.127 2.258 -2.051) 3.252 6.913 ( -2.597 1.982 0.084) 3.268 6.913 ( 2.597 1.982 0.084) 3.268 7.007 ( -1.376 3.839 -2.071) 4.574 7.007 ( 1.376 3.839 -2.071) 4.574 7.085 ( -1.534 2.887 4.099) 5.243 7.085 ( 1.534 2.887 4.099) 5.243 7.249 ( -4.592 0.543 0.621) 4.666 7.249 ( 4.592 0.543 0.621) 4.666 7.284 ( -0.438 -4.614 -2.116) 5.095 7.284 ( 0.438 -4.614 -2.116) 5.095 7.457 ( -5.823 -2.177 -3.011) 6.907 7.457 ( 5.823 -2.177 -3.011) 6.907 7.638 ( -3.974 -3.003 -1.685) 5.258 7.638 ( 3.974 -3.003 -1.685) 5.258 7.719 ( -1.046 -4.675 3.791) 6.109 7.719 ( 1.046 -4.675 3.791) 6.109 8.030 ( -3.180 6.672 -2.848) 7.921 8.030 ( 3.180 6.672 -2.848) 7.921 8.141 ( -3.706 4.628 -2.266) 6.348 8.141 ( 3.706 4.628 -2.266) 6.348 8.415 ( -4.796 -4.017 -0.360) 6.266 8.415 ( 4.796 -4.017 -0.360) 6.266 8.454 ( -3.583 -4.795 -1.182) 6.101 8.454 ( 3.583 -4.795 -1.182) 6.101 8.876 ( -1.978 -2.260 6.008) 6.717 8.876 ( 1.978 -2.260 6.008) 6.717 8.952 ( -2.627 -5.474 3.175) 6.852 8.952 ( 2.627 -5.474 3.175) 6.852 9.283 ( -2.148 1.885 -0.626) 2.926 9.283 ( 2.148 1.885 -0.626) 2.926 9.398 ( -0.343 -2.732 -3.005) 4.076 9.398 ( 0.343 -2.732 -3.005) 4.076 9.687 ( -2.723 1.945 -0.450) 3.376 9.687 ( 2.723 1.945 -0.450) 3.376 9.789 ( -2.322 -0.257 -1.369) 2.707 9.789 ( 2.322 -0.257 -1.369) 2.707 9.958 ( -3.787 4.089 -0.067) 5.574 9.958 ( 3.787 4.089 -0.067) 5.574 10.271 ( -2.089 11.300 0.071) 11.491 10.271 ( 2.089 11.300 0.071) 11.491 10.340 ( -2.559 -5.914 -1.114) 6.539 10.340 ( 2.559 -5.914 -1.114) 6.539 10.763 ( -1.473 -2.722 0.879) 3.218 10.763 ( 1.473 -2.722 0.879) 3.218 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.00 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 0.000 16.056 9.586) 18.699 1.907 ( 0.000 12.804 11.126) 16.962 2.188 ( 0.000 -9.394 6.281) 11.300 2.288 ( 0.000 -14.471 5.947) 15.645 2.361 ( 0.000 3.453 4.984) 6.063 2.405 ( 0.000 -1.511 -0.995) 1.810 2.516 ( 0.000 1.358 1.330) 1.900 2.562 ( 0.000 -2.002 6.436) 6.740 2.579 ( 0.000 5.521 4.425) 7.076 2.672 ( 0.000 -3.921 3.865) 5.506 2.746 ( 0.000 6.687 1.960) 6.969 2.802 ( 0.000 0.995 2.523) 2.712 2.957 ( 0.000 7.036 -0.410) 7.048 3.050 ( 0.000 -3.316 -7.813) 8.487 3.157 ( 0.000 8.345 -8.832) 12.151 3.169 ( 0.000 5.839 -1.096) 5.941 3.262 ( 0.000 -1.358 -12.058) 12.134 3.305 ( 0.000 -5.598 1.479) 5.790 3.370 ( 0.000 1.652 -4.984) 5.250 3.393 ( 0.000 -1.588 -9.963) 10.089 3.471 ( 0.000 8.750 -3.468) 9.412 3.605 ( 0.000 -4.626 -2.430) 5.225 3.824 ( 0.000 5.125 -8.339) 9.788 3.907 ( 0.000 27.563 5.047) 28.021 3.937 ( 0.000 -4.413 -7.688) 8.865 4.265 ( 0.000 5.334 7.637) 9.316 4.334 ( 0.000 6.974 5.718) 9.019 4.343 ( 0.000 -3.796 0.415) 3.819 4.469 ( 0.000 -8.807 6.659) 11.041 4.497 ( 0.000 -11.680 6.161) 13.205 4.583 ( 0.000 -0.607 1.447) 1.569 4.622 ( 0.000 -7.194 -3.161) 7.858 4.876 ( 0.000 7.984 5.786) 9.860 4.977 ( 0.000 -1.860 5.371) 5.684 5.008 ( 0.000 -7.082 1.896) 7.331 5.075 ( 0.000 -11.193 2.720) 11.519 5.378 ( 0.000 -0.098 -2.272) 2.274 5.401 ( 0.000 -1.961 -1.968) 2.779 5.554 ( 0.000 2.854 2.274) 3.649 5.614 ( 0.000 -3.339 0.081) 3.340 5.752 ( 0.000 0.366 1.181) 1.236 5.753 ( 0.000 0.930 1.951) 2.162 5.821 ( 0.000 0.225 0.327) 0.396 5.861 ( 0.000 -2.987 1.111) 3.187 6.289 ( 0.000 0.852 -5.585) 5.650 6.296 ( 0.000 0.114 -6.217) 6.218 6.353 ( 0.000 -0.244 -10.087) 10.090 6.374 ( 0.000 -2.004 -9.726) 9.930 6.537 ( 0.000 4.773 2.311) 5.303 6.603 ( 0.000 5.298 3.934) 6.599 6.631 ( 0.000 -5.065 2.810) 5.792 6.664 ( 0.000 -0.748 4.364) 4.428 6.866 ( 0.000 3.355 1.762) 3.790 6.919 ( 0.000 -1.785 2.149) 2.794 6.997 ( 0.000 -0.130 1.887) 1.891 7.009 ( 0.000 -1.407 0.392) 1.461 7.091 ( 0.000 3.924 -7.517) 8.479 7.125 ( 0.000 -1.032 -1.270) 1.637 7.217 ( 0.000 3.404 3.160) 4.645 7.267 ( 0.000 -0.491 3.267) 3.304 7.273 ( 0.000 4.271 -5.150) 6.691 7.358 ( 0.000 -0.402 -5.262) 5.277 7.412 ( 0.000 -0.470 0.648) 0.801 7.448 ( 0.000 -9.894 -3.473) 10.486 7.572 ( 0.000 1.235 1.084) 1.644 7.615 ( 0.000 -2.247 2.233) 3.168 7.852 ( 0.000 2.260 -1.093) 2.511 7.880 ( 0.000 -0.264 -1.480) 1.503 7.922 ( 0.000 1.382 -7.621) 7.745 7.970 ( 0.000 -1.255 -1.512) 1.965 8.042 ( 0.000 3.308 2.367) 4.067 8.153 ( 0.000 -5.666 -1.766) 5.934 8.262 ( 0.000 8.200 -3.426) 8.887 8.394 ( 0.000 -5.540 -3.794) 6.715 8.507 ( 0.000 2.941 0.628) 3.008 8.585 ( 0.000 -3.270 0.034) 3.271 8.730 ( 0.000 0.651 6.485) 6.518 8.800 ( 0.000 -5.615 5.103) 7.587 8.924 ( 0.000 2.620 3.822) 4.633 9.009 ( 0.000 -5.983 2.306) 6.412 9.279 ( 0.000 6.492 -1.369) 6.635 9.360 ( 0.000 -2.452 -3.944) 4.644 9.374 ( 0.000 1.499 -4.545) 4.785 9.393 ( 0.000 -1.061 -3.675) 3.825 9.629 ( 0.000 1.015 0.818) 1.304 9.651 ( 0.000 -1.234 1.902) 2.268 9.766 ( 0.000 0.078 -2.807) 2.808 9.802 ( 0.000 -4.073 -1.884) 4.488 10.002 ( 0.000 5.063 2.616) 5.699 10.099 ( 0.000 -4.009 1.621) 4.324 10.158 ( 0.000 3.182 -0.224) 3.190 10.258 ( 0.000 -6.192 -0.903) 6.257 10.489 ( 0.000 11.092 -0.338) 11.097 10.538 ( 0.000 5.518 -2.587) 6.095 10.666 ( 0.000 -2.468 0.217) 2.477 10.701 ( 0.000 -5.913 -0.505) 5.934 ======================= Grid point 86 (35/48) ======================= q-point: ( 0.25 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 1.890 13.232 12.552) 18.336 1.981 ( 3.171 2.147 7.665) 8.568 2.168 ( 1.564 1.740 10.963) 11.210 2.206 ( -10.758 3.919 9.040) 14.588 2.277 ( -7.934 -2.003 5.328) 9.764 2.407 ( 5.640 -12.865 7.220) 15.793 2.487 ( -4.555 4.511 8.439) 10.598 2.591 ( 1.076 -3.252 5.442) 6.430 2.645 ( 0.581 2.454 0.381) 2.551 2.670 ( 5.306 -0.110 -0.082) 5.307 2.749 ( 2.113 1.470 -4.109) 4.848 2.786 ( 0.697 -1.382 -2.948) 3.330 2.883 ( -4.006 5.158 -4.831) 8.123 2.960 ( -6.008 -2.349 -6.417) 9.099 3.093 ( -8.016 3.831 -6.789) 11.181 3.145 ( -8.893 -1.641 -8.224) 12.223 3.253 ( 4.488 7.804 -7.731) 11.866 3.338 ( 4.657 -1.270 -11.966) 12.903 3.404 ( 1.924 3.413 -4.597) 6.040 3.430 ( -0.756 1.420 -8.693) 8.841 3.584 ( 10.282 4.679 4.032) 11.994 3.662 ( 5.541 -1.639 -2.325) 6.229 3.833 ( 0.319 6.897 -4.954) 8.498 3.952 ( 3.915 26.522 5.602) 27.388 3.988 ( 0.225 -8.642 -0.492) 8.659 4.246 ( -5.124 11.913 5.620) 14.134 4.273 ( 2.009 10.079 3.701) 10.923 4.368 ( 0.842 -6.857 2.064) 7.210 4.448 ( -1.712 -6.641 4.104) 7.993 4.506 ( 1.080 -11.476 5.216) 12.652 4.551 ( -3.124 -1.586 0.451) 3.532 4.615 ( -1.764 -8.132 1.111) 8.395 4.876 ( 0.817 5.887 4.443) 7.420 4.950 ( -1.496 -0.866 5.952) 6.198 5.028 ( 0.849 -9.867 0.117) 9.905 5.068 ( -0.609 -12.428 2.283) 12.651 5.419 ( 3.108 1.034 -0.307) 3.290 5.444 ( 2.566 -0.296 -0.533) 2.637 5.528 ( -0.553 0.483 2.191) 2.311 5.579 ( -2.521 -4.238 1.340) 5.110 5.736 ( -0.509 3.179 -0.593) 3.273 5.769 ( 1.189 -0.300 0.660) 1.393 5.815 ( -1.235 0.726 -0.929) 1.707 5.862 ( -1.016 -3.992 1.177) 4.284 6.305 ( 1.200 1.197 -5.817) 6.058 6.319 ( 1.823 0.082 -6.067) 6.335 6.348 ( 0.044 1.032 -8.312) 8.376 6.393 ( 0.739 -3.113 -8.307) 8.902 6.530 ( 0.028 5.257 1.647) 5.510 6.582 ( -1.395 5.453 3.306) 6.528 6.628 ( -0.007 -4.728 2.160) 5.198 6.656 ( -0.640 -1.858 3.578) 4.082 6.907 ( 3.086 4.183 1.706) 5.471 6.973 ( 3.371 -1.412 2.205) 4.269 7.018 ( 0.169 0.835 0.806) 1.173 7.043 ( 3.484 0.230 1.817) 3.936 7.084 ( -0.640 1.798 -5.414) 5.741 7.126 ( 1.153 -2.125 -1.272) 2.732 7.210 ( -1.365 3.116 -1.535) 3.732 7.247 ( -1.333 -0.648 0.539) 1.577 7.274 ( 0.056 5.230 -3.141) 6.101 7.349 ( -0.792 0.637 -3.308) 3.460 7.393 ( -1.349 -0.517 -1.493) 2.077 7.434 ( -1.222 -8.399 -5.407) 10.064 7.556 ( -1.227 -1.163 1.132) 2.034 7.581 ( -0.221 -3.438 4.641) 5.780 7.734 ( -5.527 0.789 1.051) 5.681 7.765 ( -7.538 -1.913 -0.131) 7.778 8.050 ( 7.496 3.128 -5.842) 10.006 8.060 ( 4.585 3.736 -1.940) 6.224 8.144 ( 7.061 -0.224 0.622) 7.092 8.195 ( 1.263 -0.421 -2.253) 2.617 8.263 ( 1.898 3.344 -3.261) 5.042 8.367 ( -2.140 -4.973 -3.593) 6.498 8.465 ( -3.479 2.123 0.539) 4.111 8.522 ( -5.220 -2.362 -0.466) 5.749 8.768 ( 3.184 -0.639 5.577) 6.454 8.809 ( 0.947 -4.386 4.571) 6.405 8.907 ( -1.714 1.229 3.569) 4.145 8.963 ( -3.826 -4.214 2.555) 6.239 9.286 ( 0.909 4.218 -0.857) 4.399 9.348 ( -0.664 -1.445 -4.102) 4.399 9.361 ( -1.036 0.428 -2.625) 2.854 9.384 ( -1.018 -1.153 -3.718) 4.023 9.651 ( 2.215 1.338 0.852) 2.725 9.691 ( 2.818 -2.610 1.230) 4.033 9.765 ( -0.412 0.816 -1.896) 2.105 9.789 ( -1.449 -2.138 -1.138) 2.822 10.004 ( 0.743 5.560 1.620) 5.839 10.113 ( 0.045 0.389 -0.908) 0.989 10.139 ( -0.405 -2.297 1.070) 2.566 10.240 ( -1.644 -6.587 -1.059) 6.871 10.497 ( 0.671 11.329 -0.261) 11.351 10.531 ( -0.578 8.176 -1.686) 8.368 10.667 ( 0.232 -4.390 0.364) 4.411 10.696 ( -0.493 -6.324 -0.180) 6.346 ======================= Grid point 87 (36/48) ======================= q-point: (-0.50 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -9.817 7.887 13.119) 18.185 1.943 ( 9.817 7.887 13.119) 18.185 2.077 ( -5.725 -5.006 8.047) 11.072 2.077 ( 5.725 -5.006 8.047) 11.072 2.320 ( -7.681 10.046 11.704) 17.231 2.320 ( 7.681 10.046 11.704) 17.231 2.539 ( -4.789 -11.526 8.020) 14.836 2.539 ( 4.789 -11.526 8.020) 14.836 2.733 ( -4.236 4.446 -3.991) 7.324 2.733 ( 4.236 4.446 -3.991) 7.324 2.791 ( -5.064 -1.756 -4.179) 6.796 2.791 ( 5.064 -1.756 -4.179) 6.796 2.903 ( -5.990 1.269 -8.781) 10.704 2.903 ( 5.990 1.269 -8.781) 10.704 2.934 ( -8.438 -1.551 -8.054) 11.767 2.934 ( 8.438 -1.551 -8.054) 11.767 3.360 ( -4.213 6.875 -9.308) 12.315 3.360 ( 4.213 6.875 -9.308) 12.315 3.419 ( -1.682 0.333 -9.686) 9.837 3.419 ( 1.682 0.333 -9.686) 9.837 3.762 ( -3.642 7.250 -0.492) 8.128 3.762 ( 3.642 7.250 -0.492) 8.128 3.868 ( -7.799 -3.565 3.752) 9.361 3.868 ( 7.799 -3.565 3.752) 9.361 4.090 ( -7.690 22.217 7.283) 24.612 4.090 ( 7.690 22.217 7.283) 24.612 4.387 ( -3.519 -3.636 0.194) 5.063 4.387 ( 3.519 -3.636 0.194) 5.063 4.429 ( -5.499 -1.429 2.307) 6.132 4.429 ( 5.499 -1.429 2.307) 6.132 4.557 ( -2.881 -10.040 3.381) 10.979 4.557 ( 2.881 -10.040 3.381) 10.979 4.912 ( -1.964 1.861 5.546) 6.171 4.912 ( 1.964 1.861 5.546) 6.171 5.049 ( -1.069 -12.931 0.019) 12.975 5.049 ( 1.069 -12.931 0.019) 12.975 5.471 ( -0.723 2.947 2.506) 3.935 5.471 ( 0.723 2.947 2.506) 3.935 5.537 ( -1.000 -4.107 1.121) 4.373 5.537 ( 1.000 -4.107 1.121) 4.373 5.763 ( -2.774 2.328 -2.502) 4.402 5.763 ( 2.774 2.328 -2.502) 4.402 5.812 ( -2.663 -2.723 0.341) 3.824 5.812 ( 2.663 -2.723 0.341) 3.824 6.330 ( -0.880 2.370 -6.465) 6.941 6.330 ( 0.880 2.370 -6.465) 6.941 6.378 ( -1.987 -2.289 -6.074) 6.789 6.378 ( 1.987 -2.289 -6.074) 6.789 6.551 ( -1.408 5.227 2.148) 5.824 6.551 ( 1.408 5.227 2.148) 5.824 6.639 ( -0.827 -3.471 2.493) 4.353 6.639 ( 0.827 -3.471 2.493) 4.353 6.978 ( -2.866 4.105 0.636) 5.047 6.978 ( 2.866 4.105 0.636) 5.047 7.046 ( -2.592 -2.006 0.152) 3.281 7.046 ( 2.592 -2.006 0.152) 3.281 7.129 ( -3.894 3.963 -2.055) 5.924 7.129 ( 3.894 3.963 -2.055) 5.924 7.198 ( -3.047 -2.904 -2.027) 4.672 7.198 ( 3.047 -2.904 -2.027) 4.672 7.308 ( -2.679 3.724 -1.101) 4.717 7.308 ( 2.679 3.724 -1.101) 4.717 7.393 ( -1.728 -4.609 -5.420) 7.322 7.393 ( 1.728 -4.609 -5.420) 7.322 7.601 ( -4.851 -0.337 1.565) 5.109 7.601 ( 4.851 -0.337 1.565) 5.109 7.634 ( -2.717 -3.670 4.078) 6.122 7.634 ( 2.717 -3.670 4.078) 6.122 8.147 ( -2.865 5.421 -2.162) 6.502 8.147 ( 2.865 5.421 -2.162) 6.502 8.204 ( -3.506 0.535 -4.666) 5.861 8.204 ( 3.506 0.535 -4.666) 5.861 8.359 ( -1.205 -0.497 -0.252) 1.328 8.359 ( 1.205 -0.497 -0.252) 1.328 8.392 ( -2.917 -2.778 -1.735) 4.386 8.392 ( 2.917 -2.778 -1.735) 4.386 8.844 ( -0.682 -0.587 4.410) 4.500 8.844 ( 0.682 -0.587 4.410) 4.500 8.869 ( -2.559 -3.221 3.276) 5.259 8.869 ( 2.559 -3.221 3.276) 5.259 9.320 ( -1.885 2.065 -1.629) 3.236 9.320 ( 1.885 2.065 -1.629) 3.236 9.358 ( -0.928 -1.904 -3.028) 3.695 9.358 ( 0.928 -1.904 -3.028) 3.695 9.717 ( -3.187 1.387 0.113) 3.478 9.717 ( 3.187 1.387 0.113) 3.478 9.751 ( -2.112 -2.436 0.081) 3.225 9.751 ( 2.112 -2.436 0.081) 3.225 10.054 ( -3.440 6.264 -0.528) 7.166 10.054 ( 3.440 6.264 -0.528) 7.166 10.187 ( -2.923 -7.766 -0.436) 8.309 10.187 ( 2.923 -7.766 -0.436) 8.309 10.515 ( -0.872 11.185 -0.459) 11.228 10.515 ( 0.872 11.185 -0.459) 11.228 10.680 ( -0.855 -6.484 0.265) 6.545 10.680 ( 0.855 -6.484 0.265) 6.545 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 0.000 0.000 23.255) 23.255 1.747 ( 0.000 0.000 20.263) 20.263 2.000 ( 0.000 0.000 -5.382) 5.382 2.058 ( 0.000 0.000 -18.377) 18.377 2.239 ( 0.000 0.000 5.935) 5.935 2.426 ( 0.000 0.000 -11.824) 11.824 2.451 ( 0.000 0.000 10.739) 10.739 2.603 ( 0.000 0.000 5.063) 5.063 2.640 ( 0.000 0.000 2.635) 2.635 2.654 ( 0.000 0.000 1.615) 1.615 2.734 ( 0.000 0.000 1.802) 1.802 2.760 ( 0.000 0.000 -0.912) 0.912 2.799 ( 0.000 0.000 7.693) 7.693 2.915 ( 0.000 0.000 -2.598) 2.598 2.917 ( 0.000 0.000 -1.839) 1.839 2.953 ( 0.000 0.000 -3.735) 3.735 2.966 ( 0.000 0.000 -1.172) 1.172 3.122 ( 0.000 0.000 -15.623) 15.623 3.187 ( 0.000 0.000 8.623) 8.623 3.312 ( 0.000 0.000 19.373) 19.373 3.366 ( 0.000 0.000 -7.733) 7.733 3.416 ( 0.000 0.000 2.571) 2.571 3.456 ( 0.000 0.000 -0.867) 0.867 3.819 ( 0.000 0.000 -22.602) 22.602 3.852 ( 0.000 0.000 5.228) 5.228 3.992 ( 0.000 0.000 -7.812) 7.812 4.352 ( 0.000 0.000 13.979) 13.979 4.393 ( 0.000 0.000 5.482) 5.482 4.491 ( 0.000 0.000 -4.234) 4.234 4.604 ( 0.000 0.000 -9.625) 9.625 4.781 ( 0.000 0.000 -2.911) 2.911 4.793 ( 0.000 0.000 -1.957) 1.957 4.886 ( 0.000 0.000 15.628) 15.628 5.206 ( 0.000 0.000 -15.286) 15.286 5.268 ( 0.000 0.000 5.225) 5.225 5.364 ( 0.000 0.000 -4.401) 4.401 5.454 ( 0.000 0.000 9.914) 9.914 5.561 ( 0.000 0.000 2.156) 2.156 5.609 ( 0.000 0.000 3.893) 3.893 5.675 ( 0.000 0.000 -2.961) 2.961 5.745 ( 0.000 0.000 -1.771) 1.771 5.793 ( 0.000 0.000 2.672) 2.672 5.935 ( 0.000 0.000 -7.935) 7.935 5.957 ( 0.000 0.000 -5.609) 5.609 6.178 ( 0.000 0.000 2.621) 2.621 6.239 ( 0.000 0.000 -2.652) 2.652 6.245 ( 0.000 0.000 -3.535) 3.535 6.277 ( 0.000 0.000 -5.684) 5.684 6.390 ( 0.000 0.000 3.246) 3.246 6.457 ( 0.000 0.000 -3.559) 3.559 6.541 ( 0.000 0.000 -1.978) 1.978 6.550 ( 0.000 0.000 -2.522) 2.522 6.794 ( 0.000 0.000 3.865) 3.865 6.880 ( 0.000 0.000 -4.335) 4.335 6.943 ( 0.000 0.000 3.330) 3.330 6.992 ( 0.000 0.000 -1.357) 1.357 7.077 ( 0.000 0.000 4.250) 4.250 7.186 ( 0.000 0.000 -7.070) 7.070 7.236 ( 0.000 0.000 10.086) 10.086 7.237 ( 0.000 0.000 4.378) 4.378 7.259 ( 0.000 0.000 1.986) 1.986 7.428 ( 0.000 0.000 -9.036) 9.036 7.458 ( 0.000 0.000 5.908) 5.908 7.526 ( 0.000 0.000 -1.385) 1.385 7.617 ( 0.000 0.000 0.770) 0.770 7.670 ( 0.000 0.000 -2.461) 2.461 7.752 ( 0.000 0.000 5.689) 5.689 7.808 ( 0.000 0.000 -1.853) 1.853 7.819 ( 0.000 0.000 -4.111) 4.111 7.916 ( 0.000 0.000 -9.999) 9.999 8.068 ( 0.000 0.000 4.653) 4.653 8.113 ( 0.000 0.000 -0.488) 0.488 8.364 ( 0.000 0.000 5.547) 5.547 8.456 ( 0.000 0.000 -3.464) 3.464 8.799 ( 0.000 0.000 0.008) 0.008 8.821 ( 0.000 0.000 -1.792) 1.792 8.985 ( 0.000 0.000 3.116) 3.116 9.005 ( 0.000 0.000 1.540) 1.540 9.137 ( 0.000 0.000 4.728) 4.728 9.195 ( 0.000 0.000 -1.075) 1.075 9.242 ( 0.000 0.000 1.503) 1.503 9.257 ( 0.000 0.000 0.309) 0.309 9.432 ( 0.000 0.000 0.130) 0.130 9.435 ( 0.000 0.000 0.173) 0.173 9.496 ( 0.000 0.000 1.251) 1.251 9.521 ( 0.000 0.000 -0.252) 0.252 9.623 ( 0.000 0.000 0.260) 0.260 9.667 ( 0.000 0.000 -3.074) 3.074 9.791 ( 0.000 0.000 2.694) 2.694 9.845 ( 0.000 0.000 -3.218) 3.218 10.152 ( 0.000 0.000 1.529) 1.529 10.203 ( 0.000 0.000 -3.626) 3.626 10.429 ( 0.000 0.000 4.476) 4.476 10.514 ( 0.000 0.000 -3.588) 3.588 10.761 ( 0.000 0.000 2.022) 2.022 10.797 ( 0.000 0.000 -1.641) 1.641 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 11.708 0.000 22.082) 24.994 1.801 ( 4.398 0.000 16.699) 17.268 1.980 ( -1.909 0.000 -1.380) 2.356 2.166 ( 7.332 0.000 -14.236) 16.014 2.304 ( 5.490 0.000 4.466) 7.077 2.366 ( -5.469 0.000 13.171) 14.261 2.466 ( 2.689 0.000 -10.223) 10.571 2.596 ( -2.497 0.000 -1.684) 3.012 2.653 ( 2.303 0.000 0.033) 2.303 2.667 ( 1.499 0.000 -2.485) 2.902 2.694 ( -3.610 0.000 1.738) 4.007 2.717 ( -3.116 0.000 -0.196) 3.123 2.784 ( -1.029 0.000 7.220) 7.293 2.845 ( -3.563 0.000 0.744) 3.640 2.915 ( -3.762 0.000 -5.593) 6.741 2.921 ( -1.707 0.000 -4.449) 4.765 3.006 ( 2.583 0.000 -0.833) 2.714 3.070 ( -3.360 0.000 -7.720) 8.419 3.251 ( 4.382 0.000 5.249) 6.838 3.316 ( 2.092 0.000 18.711) 18.828 3.371 ( 0.750 0.000 -3.240) 3.326 3.404 ( -1.171 0.000 -0.339) 1.219 3.449 ( -0.830 0.000 -1.672) 1.867 3.707 ( -9.826 0.000 -10.729) 14.548 3.892 ( 3.077 0.000 4.006) 5.051 3.990 ( -0.460 0.000 -4.944) 4.965 4.307 ( -1.574 0.000 2.452) 2.914 4.401 ( 0.827 0.000 3.360) 3.460 4.470 ( -7.793 0.000 -10.380) 12.980 4.473 ( -1.542 0.000 -3.506) 3.830 4.737 ( 0.254 0.000 7.477) 7.482 4.870 ( -0.770 0.000 -4.550) 4.615 5.039 ( 9.962 0.000 8.855) 13.329 5.192 ( 3.044 0.000 -4.437) 5.380 5.282 ( 1.217 0.000 4.174) 4.348 5.351 ( -1.169 0.000 -2.607) 2.857 5.447 ( -5.145 0.000 -0.255) 5.151 5.493 ( -4.672 0.000 -3.455) 5.811 5.626 ( 1.425 0.000 2.459) 2.842 5.675 ( -0.182 0.000 -2.426) 2.433 5.712 ( 2.391 0.000 2.803) 3.684 5.872 ( -1.270 0.000 -10.064) 10.143 5.945 ( 6.828 0.000 6.640) 9.524 6.068 ( 5.232 0.000 -4.523) 6.916 6.191 ( 1.070 0.000 2.025) 2.290 6.236 ( 0.094 0.000 -1.595) 1.597 6.237 ( -0.627 0.000 -2.236) 2.322 6.295 ( 2.277 0.000 -7.474) 7.813 6.381 ( -0.541 0.000 2.117) 2.185 6.427 ( -7.570 0.000 1.290) 7.679 6.431 ( -2.079 0.000 -2.934) 3.596 6.499 ( -4.168 0.000 -5.427) 6.843 6.820 ( 2.232 0.000 3.343) 4.020 6.891 ( 0.724 0.000 -3.353) 3.430 7.009 ( 4.871 0.000 4.542) 6.660 7.034 ( -2.993 0.000 2.751) 4.066 7.076 ( -4.692 0.000 -0.211) 4.697 7.078 ( 5.711 0.000 -2.271) 6.146 7.213 ( -2.033 0.000 6.062) 6.394 7.283 ( 2.090 0.000 -0.278) 2.108 7.377 ( 7.688 0.000 3.807) 8.579 7.385 ( -5.850 0.000 5.362) 7.936 7.509 ( -3.403 0.000 -6.155) 7.033 7.516 ( 6.900 0.000 -8.492) 10.942 7.590 ( -1.396 0.000 -1.186) 1.832 7.602 ( -2.359 0.000 -2.928) 3.760 7.694 ( -4.907 0.000 5.258) 7.192 7.852 ( -5.551 0.000 -9.697) 11.173 7.855 ( 4.231 0.000 3.781) 5.674 7.896 ( 3.243 0.000 -0.251) 3.253 8.071 ( 0.624 0.000 2.795) 2.864 8.102 ( -0.232 0.000 0.137) 0.270 8.407 ( 2.264 0.000 2.375) 3.281 8.458 ( 0.022 0.000 -2.241) 2.241 8.780 ( -0.453 0.000 2.779) 2.815 8.836 ( 0.265 0.000 -1.755) 1.774 8.988 ( 0.249 0.000 2.708) 2.719 9.001 ( -0.291 0.000 1.665) 1.690 9.123 ( -0.493 0.000 2.827) 2.869 9.186 ( -1.103 0.000 -2.638) 2.860 9.268 ( 2.076 0.000 2.125) 2.971 9.286 ( 2.077 0.000 0.651) 2.177 9.428 ( -0.142 0.000 0.777) 0.790 9.434 ( -0.065 0.000 0.689) 0.693 9.479 ( -1.141 0.000 0.972) 1.499 9.505 ( -1.450 0.000 -0.803) 1.657 9.629 ( 0.528 0.000 -0.148) 0.548 9.660 ( -0.612 0.000 -2.544) 2.616 9.818 ( 2.200 0.000 1.612) 2.728 9.855 ( 0.940 0.000 -2.459) 2.632 10.102 ( -3.610 0.000 1.344) 3.852 10.140 ( -4.379 0.000 -2.556) 5.070 10.460 ( 1.942 0.000 2.293) 3.005 10.511 ( -0.359 0.000 -2.383) 2.410 10.787 ( 1.876 0.000 1.575) 2.449 10.813 ( 0.988 0.000 -1.020) 1.420 ======================= Grid point 107 (39/48) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( -4.575 0.000 7.802) 9.045 1.908 ( 4.575 0.000 7.802) 9.045 2.069 ( -12.475 0.000 18.138) 22.014 2.069 ( 12.475 0.000 18.138) 22.014 2.445 ( -5.756 0.000 -0.349) 5.767 2.445 ( 5.756 0.000 -0.349) 5.767 2.467 ( -9.194 0.000 -10.678) 14.091 2.467 ( 9.194 0.000 -10.678) 14.091 2.655 ( -1.773 0.000 -0.670) 1.896 2.655 ( 1.773 0.000 -0.670) 1.896 2.703 ( -0.748 0.000 -1.606) 1.772 2.703 ( 0.748 0.000 -1.606) 1.772 2.801 ( -5.164 0.000 -0.804) 5.226 2.801 ( 5.164 0.000 -0.804) 5.226 2.831 ( -2.455 0.000 -3.214) 4.044 2.831 ( 2.455 0.000 -3.214) 4.044 3.042 ( -0.716 0.000 -0.098) 0.723 3.042 ( 0.716 0.000 -0.098) 0.723 3.341 ( -3.407 0.000 2.748) 4.377 3.341 ( 3.407 0.000 2.748) 4.377 3.417 ( -1.918 0.000 -3.563) 4.046 3.417 ( 1.918 0.000 -3.563) 4.046 3.458 ( -10.503 0.000 8.599) 13.574 3.458 ( 10.503 0.000 8.599) 13.574 3.959 ( -2.456 0.000 0.513) 2.509 3.959 ( 2.456 0.000 0.513) 2.509 4.335 ( -3.993 0.000 -8.941) 9.792 4.335 ( 3.993 0.000 -8.941) 9.792 4.432 ( -1.870 0.000 -0.879) 2.066 4.432 ( 1.870 0.000 -0.879) 2.066 4.789 ( -4.098 0.000 3.830) 5.609 4.789 ( 4.098 0.000 3.830) 5.609 5.250 ( -7.391 0.000 6.103) 9.585 5.250 ( 7.391 0.000 6.103) 9.585 5.317 ( -1.771 0.000 1.167) 2.120 5.317 ( 1.771 0.000 1.167) 2.120 5.358 ( -5.707 0.000 -6.691) 8.794 5.358 ( 5.707 0.000 -6.691) 8.794 5.659 ( -1.275 0.000 -0.448) 1.352 5.659 ( 1.275 0.000 -0.448) 1.352 5.803 ( -4.245 0.000 -5.137) 6.664 5.803 ( 4.245 0.000 -5.137) 6.664 6.091 ( -3.746 0.000 2.893) 4.733 6.091 ( 3.746 0.000 2.893) 4.733 6.218 ( -1.139 0.000 0.371) 1.198 6.218 ( 1.139 0.000 0.371) 1.198 6.277 ( -4.340 0.000 0.544) 4.374 6.277 ( 4.340 0.000 0.544) 4.374 6.387 ( -1.360 0.000 -0.781) 1.568 6.387 ( 1.360 0.000 -0.781) 1.568 6.393 ( -5.149 0.000 -8.180) 9.666 6.393 ( 5.149 0.000 -8.180) 9.666 6.878 ( -2.367 0.000 1.112) 2.616 6.878 ( 2.367 0.000 1.112) 2.616 7.005 ( -1.393 0.000 0.048) 1.394 7.005 ( 1.393 0.000 0.048) 1.394 7.118 ( -4.041 0.000 5.341) 6.698 7.118 ( 4.041 0.000 5.341) 6.698 7.233 ( -5.795 0.000 0.456) 5.813 7.233 ( 5.795 0.000 0.456) 5.813 7.378 ( -5.611 0.000 -3.322) 6.521 7.378 ( 5.611 0.000 -3.322) 6.521 7.547 ( -7.335 0.000 4.401) 8.554 7.547 ( 7.335 0.000 4.401) 8.554 7.589 ( -0.461 0.000 -2.252) 2.299 7.589 ( 0.461 0.000 -2.252) 2.299 7.695 ( -7.973 0.000 -8.880) 11.934 7.695 ( 7.973 0.000 -8.880) 11.934 7.922 ( -1.191 0.000 4.645) 4.795 7.922 ( 1.191 0.000 4.645) 4.795 8.095 ( -0.985 0.000 0.159) 0.998 8.095 ( 0.985 0.000 0.159) 0.998 8.443 ( -1.407 0.000 -1.109) 1.792 8.443 ( 1.407 0.000 -1.109) 1.792 8.807 ( -2.410 0.000 3.284) 4.073 8.807 ( 2.410 0.000 3.284) 4.073 8.994 ( -0.299 0.000 2.057) 2.079 8.994 ( 0.299 0.000 2.057) 2.079 9.144 ( -2.202 0.000 -2.662) 3.454 9.144 ( 2.202 0.000 -2.662) 3.454 9.308 ( -0.751 0.000 2.252) 2.373 9.308 ( 0.751 0.000 2.252) 2.373 9.430 ( -0.266 0.000 1.411) 1.436 9.430 ( 0.266 0.000 1.411) 1.436 9.471 ( -0.920 0.000 -0.714) 1.164 9.471 ( 0.920 0.000 -0.714) 1.164 9.644 ( -0.756 0.000 -1.294) 1.498 9.644 ( 0.756 0.000 -1.294) 1.498 9.864 ( -1.101 0.000 -0.447) 1.188 9.864 ( 1.101 0.000 -0.447) 1.188 10.063 ( -1.368 0.000 -0.648) 1.514 10.063 ( 1.368 0.000 -0.648) 1.514 10.495 ( -1.158 0.000 -0.204) 1.175 10.495 ( 1.158 0.000 -0.204) 1.175 10.819 ( -0.638 0.000 0.370) 0.737 10.819 ( 0.638 0.000 0.370) 0.737 ======================= Grid point 110 (40/48) ======================= q-point: ( 0.00 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 0.000 5.779 21.419) 22.185 1.841 ( 0.000 8.951 20.080) 21.985 2.083 ( 0.000 2.700 -17.029) 17.242 2.108 ( 0.000 10.197 -5.811) 11.737 2.329 ( 0.000 8.426 5.565) 10.097 2.463 ( 0.000 2.901 3.142) 4.276 2.517 ( 0.000 7.167 -4.218) 8.316 2.602 ( 0.000 -0.315 4.748) 4.758 2.616 ( 0.000 -1.827 1.988) 2.700 2.661 ( 0.000 1.645 0.079) 1.647 2.742 ( 0.000 -0.443 6.280) 6.296 2.775 ( 0.000 -0.431 2.280) 2.320 2.846 ( 0.000 -2.301 1.359) 2.672 2.856 ( 0.000 6.527 -1.735) 6.754 2.930 ( 0.000 -1.324 -4.388) 4.583 2.950 ( 0.000 0.338 -5.865) 5.875 2.985 ( 0.000 0.788 -1.405) 1.611 3.128 ( 0.000 0.695 -14.894) 14.910 3.225 ( 0.000 3.881 8.314) 9.175 3.314 ( 0.000 -0.408 11.056) 11.064 3.388 ( 0.000 0.700 -5.954) 5.995 3.450 ( 0.000 1.014 -4.629) 4.738 3.475 ( 0.000 7.513 12.233) 14.356 3.760 ( 0.000 -2.798 -3.313) 4.336 3.966 ( 0.000 8.355 -10.387) 13.330 3.984 ( 0.000 -1.056 -6.705) 6.787 4.352 ( 0.000 0.427 12.553) 12.560 4.403 ( 0.000 0.769 5.770) 5.821 4.521 ( 0.000 2.709 -3.849) 4.707 4.599 ( 0.000 -0.570 -8.664) 8.683 4.759 ( 0.000 -2.304 -2.995) 3.779 4.760 ( 0.000 -3.386 -1.132) 3.571 4.890 ( 0.000 0.524 14.016) 14.026 5.173 ( 0.000 -3.454 -13.085) 13.533 5.285 ( 0.000 1.218 4.546) 4.707 5.350 ( 0.000 -2.944 1.020) 3.115 5.440 ( 0.000 -0.916 5.147) 5.228 5.523 ( 0.000 -2.301 4.118) 4.717 5.597 ( 0.000 -4.647 -4.529) 6.489 5.633 ( 0.000 -3.568 -4.309) 5.595 5.745 ( 0.000 1.502 3.384) 3.702 5.799 ( 0.000 0.113 2.371) 2.373 5.915 ( 0.000 -3.459 -3.195) 4.708 5.920 ( 0.000 -0.868 -5.725) 5.790 6.187 ( 0.000 0.446 0.142) 0.468 6.215 ( 0.000 -1.770 -3.146) 3.610 6.244 ( 0.000 -0.597 -2.881) 2.942 6.269 ( 0.000 -0.487 -4.726) 4.751 6.443 ( 0.000 5.178 3.830) 6.440 6.512 ( 0.000 5.660 -2.145) 6.053 6.530 ( 0.000 -1.349 0.164) 1.359 6.578 ( 0.000 3.125 -4.961) 5.864 6.851 ( 0.000 4.858 1.024) 4.965 6.885 ( 0.000 0.704 -2.097) 2.212 6.952 ( 0.000 0.683 3.101) 3.175 6.997 ( 0.000 0.854 -1.121) 1.409 7.057 ( 0.000 -0.939 2.645) 2.807 7.131 ( 0.000 -3.151 -3.897) 5.012 7.195 ( 0.000 -3.723 9.160) 9.888 7.274 ( 0.000 0.844 3.239) 3.347 7.289 ( 0.000 2.909 1.785) 3.413 7.365 ( 0.000 -5.255 -7.394) 9.071 7.454 ( 0.000 -0.583 4.698) 4.734 7.550 ( 0.000 0.602 -4.898) 4.935 7.646 ( 0.000 0.488 2.292) 2.343 7.699 ( 0.000 2.160 -1.920) 2.890 7.742 ( 0.000 2.993 1.100) 3.189 7.784 ( 0.000 -1.744 -5.351) 5.628 7.877 ( 0.000 4.920 0.552) 4.951 7.926 ( 0.000 -0.983 -1.980) 2.210 8.032 ( 0.000 -3.519 2.165) 4.132 8.070 ( 0.000 -2.738 -3.692) 4.597 8.327 ( 0.000 -3.879 5.941) 7.095 8.431 ( 0.000 -2.482 -4.087) 4.781 8.701 ( 0.000 -7.459 0.598) 7.483 8.709 ( 0.000 -7.449 -0.526) 7.467 9.003 ( 0.000 -1.831 3.663) 4.095 9.029 ( 0.000 1.720 1.122) 2.054 9.061 ( 0.000 -5.193 3.587) 6.311 9.124 ( 0.000 -2.607 -2.949) 3.936 9.177 ( 0.000 -3.897 4.899) 6.260 9.253 ( 0.000 -0.946 -1.903) 2.125 9.436 ( 0.000 -3.363 -0.887) 3.478 9.440 ( 0.000 -2.078 -1.019) 2.314 9.601 ( 0.000 1.781 -0.636) 1.891 9.601 ( 0.000 5.234 -0.632) 5.272 9.706 ( 0.000 13.640 3.495) 14.081 9.766 ( 0.000 10.734 -1.504) 10.839 9.803 ( 0.000 2.229 1.658) 2.778 9.860 ( 0.000 0.563 -3.526) 3.571 10.163 ( 0.000 1.748 1.722) 2.453 10.220 ( 0.000 2.320 -3.920) 4.555 10.390 ( 0.000 -3.960 4.092) 5.695 10.467 ( 0.000 -4.816 -3.170) 5.766 10.757 ( 0.000 -0.544 1.992) 2.065 10.792 ( 0.000 -0.666 -1.537) 1.675 ======================= Grid point 111 (41/48) ======================= q-point: ( 0.25 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 9.642 3.976 20.728) 23.204 1.903 ( 5.253 9.104 16.458) 19.528 2.087 ( -1.938 10.008 -1.218) 10.267 2.175 ( 6.180 1.280 -13.436) 14.845 2.373 ( 3.899 5.994 3.984) 8.185 2.383 ( -5.832 1.966 11.614) 13.144 2.532 ( 0.178 4.878 -8.285) 9.616 2.566 ( -2.917 -1.307 -0.642) 3.261 2.644 ( 2.908 0.091 -0.734) 3.000 2.670 ( 1.245 1.022 -1.878) 2.474 2.706 ( -2.421 0.255 5.521) 6.034 2.760 ( -2.158 3.534 0.598) 4.184 2.823 ( -2.707 2.091 0.801) 3.513 2.830 ( -0.959 0.327 -0.211) 1.035 2.909 ( -1.470 0.293 -5.160) 5.374 2.943 ( -2.629 1.151 -6.060) 6.705 2.986 ( 1.274 -1.822 0.320) 2.246 3.062 ( -4.372 -0.467 -8.654) 9.707 3.268 ( 2.469 0.833 4.378) 5.095 3.335 ( 0.734 -1.651 2.417) 3.017 3.358 ( 0.415 2.379 5.293) 5.818 3.455 ( 0.023 3.668 -5.070) 6.257 3.493 ( 1.585 7.894 8.495) 11.705 3.762 ( -4.338 4.747 -6.809) 9.366 3.915 ( -0.290 3.209 3.723) 4.924 4.012 ( 1.515 2.372 -4.988) 5.727 4.309 ( -0.539 -0.736 3.781) 3.889 4.387 ( -1.991 -0.723 1.552) 2.626 4.468 ( -4.845 0.217 -6.052) 7.756 4.497 ( -5.295 2.013 -5.687) 8.027 4.740 ( 1.638 0.012 6.512) 6.715 4.852 ( 0.547 -2.132 -3.419) 4.066 5.012 ( 8.726 -2.600 8.328) 12.339 5.162 ( 2.528 -2.993 -4.229) 5.765 5.290 ( 0.165 -0.008 3.483) 3.487 5.342 ( -1.644 -2.087 -2.650) 3.753 5.469 ( -0.131 1.036 -1.295) 1.664 5.480 ( -4.755 0.703 0.198) 4.811 5.595 ( 2.983 -4.289 1.656) 5.481 5.656 ( 1.199 -2.795 -1.225) 3.279 5.702 ( -1.228 0.003 -0.609) 1.371 5.794 ( -2.857 -6.097 -7.172) 9.838 5.920 ( 5.095 -2.350 6.488) 8.578 6.027 ( 2.735 -3.345 -2.896) 5.201 6.201 ( 1.147 0.254 -1.701) 2.067 6.219 ( -0.041 -1.318 -3.113) 3.381 6.247 ( 1.653 1.059 0.350) 1.994 6.305 ( 3.239 0.386 -5.743) 6.605 6.424 ( -2.273 4.299 3.028) 5.729 6.450 ( -4.403 2.303 1.347) 5.148 6.495 ( -2.417 4.940 -3.305) 6.416 6.514 ( -3.828 3.074 -5.581) 7.433 6.869 ( 1.537 4.406 1.237) 4.828 6.903 ( 1.097 1.229 -2.159) 2.716 6.985 ( 0.858 -1.295 3.593) 3.914 7.028 ( -1.905 -1.278 0.769) 2.419 7.063 ( 1.869 0.943 1.061) 2.347 7.103 ( 3.794 0.652 -1.144) 4.016 7.223 ( -1.481 0.040 6.364) 6.534 7.284 ( 1.769 -0.797 1.094) 2.228 7.319 ( 3.018 -3.143 2.618) 5.084 7.381 ( -4.032 -1.069 1.726) 4.514 7.428 ( 2.458 -5.152 -3.722) 6.815 7.521 ( -3.751 -1.144 -7.503) 8.466 7.611 ( -2.253 -1.000 0.499) 2.515 7.648 ( -0.982 2.999 -3.259) 4.536 7.729 ( -1.240 4.893 1.365) 5.229 7.806 ( -0.072 -0.222 -3.786) 3.794 7.898 ( 1.360 1.367 3.551) 4.041 7.941 ( 1.074 3.289 -0.328) 3.476 8.043 ( 1.378 -3.046 0.510) 3.382 8.074 ( 0.617 -1.836 -2.235) 2.957 8.374 ( 3.371 -3.462 3.349) 5.880 8.444 ( 0.651 -1.821 -2.974) 3.548 8.660 ( -2.549 -9.094 1.383) 9.545 8.683 ( -2.546 -9.781 -0.837) 10.141 8.998 ( 0.298 -1.118 3.914) 4.081 9.033 ( 0.434 0.333 1.079) 1.209 9.070 ( 0.377 -4.319 3.798) 5.764 9.126 ( -0.498 -4.791 -1.146) 4.952 9.215 ( 2.694 -1.491 1.774) 3.553 9.254 ( 0.111 -0.723 -1.098) 1.320 9.430 ( -0.363 -3.503 -0.741) 3.599 9.437 ( -0.215 -2.962 -1.002) 3.134 9.604 ( 0.514 6.221 -0.115) 6.243 9.612 ( 1.125 3.205 -0.955) 3.529 9.673 ( -2.108 9.813 2.465) 10.335 9.726 ( -3.146 9.382 -2.590) 10.228 9.842 ( 3.004 2.228 2.275) 4.377 9.891 ( 1.824 3.411 -2.732) 4.736 10.121 ( -3.055 2.848 1.416) 4.410 10.161 ( -4.009 3.070 -2.587) 5.673 10.417 ( 1.668 -4.438 1.999) 5.145 10.463 ( -0.368 -4.906 -2.183) 5.383 10.781 ( 1.740 -0.754 1.552) 2.451 10.806 ( 0.866 -0.849 -0.930) 1.528 ======================= Grid point 112 (42/48) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -4.471 7.182 10.660) 13.610 1.995 ( 4.471 7.182 10.660) 13.610 2.103 ( -9.825 4.431 13.118) 16.978 2.103 ( 9.825 4.431 13.118) 16.978 2.417 ( -6.821 -2.077 -3.904) 8.129 2.417 ( 6.821 -2.077 -3.904) 8.129 2.504 ( -6.391 3.642 -1.723) 7.555 2.504 ( 6.391 3.642 -1.723) 7.555 2.701 ( -0.402 0.872 -1.582) 1.851 2.701 ( 0.402 0.872 -1.582) 1.851 2.707 ( -2.434 2.873 -4.329) 5.738 2.707 ( 2.434 2.873 -4.329) 5.738 2.797 ( -2.375 0.133 0.512) 2.433 2.797 ( 2.375 0.133 0.512) 2.433 2.868 ( -1.703 3.445 -5.449) 6.667 2.868 ( 1.703 3.445 -5.449) 6.667 3.012 ( -1.315 -2.574 0.521) 2.937 3.012 ( 1.315 -2.574 0.521) 2.937 3.307 ( -1.615 -3.446 0.224) 3.812 3.307 ( 1.615 -3.446 0.224) 3.812 3.441 ( -2.326 4.460 -2.386) 5.567 3.441 ( 2.326 4.460 -2.386) 5.567 3.574 ( -7.873 10.360 7.580) 15.059 3.574 ( 7.873 10.360 7.580) 15.059 3.989 ( -3.788 3.413 2.095) 5.513 3.989 ( 3.788 3.413 2.095) 5.513 4.365 ( -4.253 2.710 -6.561) 8.275 4.365 ( 4.253 2.710 -6.561) 8.275 4.387 ( -3.064 -4.181 -2.541) 5.773 4.387 ( 3.064 -4.181 -2.541) 5.773 4.800 ( -3.338 0.515 3.825) 5.103 4.800 ( 3.338 0.515 3.825) 5.103 5.200 ( -6.541 -4.545 5.909) 9.918 5.200 ( 6.541 -4.545 5.909) 9.918 5.284 ( -3.630 -2.744 -3.828) 5.946 5.284 ( 3.630 -2.744 -3.828) 5.946 5.427 ( -1.388 5.336 -0.916) 5.589 5.427 ( 1.388 5.336 -0.916) 5.589 5.657 ( -2.046 -0.542 -0.861) 2.285 5.657 ( 2.046 -0.542 -0.861) 2.285 5.728 ( -3.300 -7.060 -4.185) 8.846 5.728 ( 3.300 -7.060 -4.185) 8.846 6.019 ( -2.975 -5.568 2.699) 6.866 6.019 ( 2.975 -5.568 2.699) 6.866 6.217 ( -0.462 -0.100 -1.608) 1.676 6.217 ( 0.462 -0.100 -1.608) 1.676 6.315 ( -4.049 2.019 1.478) 4.760 6.315 ( 4.049 2.019 1.478) 4.760 6.407 ( -3.458 2.576 -3.439) 5.516 6.407 ( 3.458 2.576 -3.439) 5.516 6.449 ( -0.752 5.569 -4.125) 6.971 6.449 ( 0.752 5.569 -4.125) 6.971 6.906 ( -1.280 2.498 0.323) 2.825 6.906 ( 1.280 2.498 0.323) 2.825 6.984 ( -1.115 -1.207 0.240) 1.661 6.984 ( 1.115 -1.207 0.240) 1.661 7.141 ( -4.274 1.596 6.043) 7.572 7.141 ( 4.274 1.596 6.043) 7.572 7.239 ( -6.093 0.628 -0.831) 6.181 7.239 ( 6.093 0.628 -0.831) 6.181 7.351 ( -2.565 -3.173 -0.865) 4.170 7.351 ( 2.565 -3.173 -0.865) 4.170 7.455 ( -0.518 -5.248 -1.741) 5.554 7.455 ( 0.518 -5.248 -1.741) 5.554 7.617 ( -2.228 -0.751 -1.734) 2.921 7.617 ( 2.228 -0.751 -1.734) 2.921 7.751 ( -2.991 5.874 -4.195) 7.813 7.751 ( 2.991 5.874 -4.195) 7.813 7.940 ( -1.415 1.256 5.353) 5.677 7.940 ( 1.415 1.256 5.353) 5.677 8.078 ( -0.916 -1.482 -2.224) 2.826 8.078 ( 0.916 -1.482 -2.224) 2.826 8.437 ( -1.703 -0.642 -0.660) 1.936 8.437 ( 1.703 -0.642 -0.660) 1.936 8.633 ( -0.890 -12.481 1.109) 12.561 8.633 ( 0.890 -12.481 1.109) 12.561 9.022 ( -1.513 -0.383 4.147) 4.431 9.022 ( 1.513 -0.383 4.147) 4.431 9.096 ( -2.010 -4.716 -0.643) 5.167 9.096 ( 2.010 -4.716 -0.643) 5.167 9.254 ( -0.585 -0.717 0.342) 0.987 9.254 ( 0.585 -0.717 0.342) 0.987 9.430 ( -0.349 -3.879 -0.606) 3.941 9.430 ( 0.349 -3.879 -0.606) 3.941 9.629 ( -1.665 8.488 0.785) 8.686 9.629 ( 1.665 8.488 0.785) 8.686 9.656 ( -2.778 5.429 -1.716) 6.335 9.656 ( 2.778 5.429 -1.716) 6.335 9.901 ( -1.579 3.006 -0.060) 3.397 9.901 ( 1.579 3.007 -0.060) 3.397 10.090 ( -1.397 4.155 -0.664) 4.434 10.090 ( 1.397 4.155 -0.664) 4.434 10.448 ( -1.050 -4.871 -0.269) 4.990 10.448 ( 1.050 -4.871 -0.269) 4.990 10.811 ( -0.616 -0.987 0.396) 1.229 10.811 ( 0.616 -0.987 0.396) 1.229 ======================= Grid point 115 (43/48) ======================= q-point: ( 0.00 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.000 9.665 16.676) 19.274 2.026 ( 0.000 9.612 18.348) 20.713 2.151 ( 0.000 4.186 -13.084) 13.738 2.294 ( 0.000 7.160 -5.983) 9.330 2.452 ( 0.000 0.611 3.839) 3.887 2.513 ( 0.000 0.470 1.025) 1.128 2.588 ( 0.000 0.678 2.482) 2.573 2.602 ( 0.000 2.481 4.431) 5.078 2.645 ( 0.000 1.412 0.366) 1.458 2.697 ( 0.000 0.482 -2.267) 2.318 2.749 ( 0.000 3.561 5.228) 6.326 2.768 ( 0.000 3.940 8.004) 8.921 2.885 ( 0.000 5.187 1.721) 5.465 2.929 ( 0.000 3.263 -5.470) 6.369 2.943 ( 0.000 -0.508 -6.523) 6.542 2.984 ( 0.000 -0.526 -1.552) 1.639 3.001 ( 0.000 6.947 -7.485) 10.212 3.146 ( 0.000 0.933 -13.111) 13.144 3.272 ( 0.000 -1.082 1.371) 1.747 3.351 ( 0.000 7.100 7.769) 10.525 3.354 ( 0.000 -3.038 -4.852) 5.725 3.531 ( 0.000 6.148 -8.687) 10.642 3.699 ( 0.000 14.754 12.820) 19.545 3.714 ( 0.000 -2.629 3.959) 4.752 3.949 ( 0.000 -2.009 -0.648) 2.111 4.141 ( 0.000 9.797 -10.709) 14.515 4.378 ( 0.000 2.395 9.009) 9.322 4.412 ( 0.000 0.233 6.069) 6.073 4.564 ( 0.000 1.039 -3.956) 4.090 4.581 ( 0.000 -1.410 -5.818) 5.987 4.678 ( 0.000 -4.947 1.128) 5.074 4.699 ( 0.000 -4.088 -2.394) 4.738 4.912 ( 0.000 2.006 9.374) 9.586 5.085 ( 0.000 -5.597 -7.508) 9.365 5.233 ( 0.000 -8.899 6.445) 10.988 5.275 ( 0.000 -4.051 1.603) 4.357 5.407 ( 0.000 -2.763 -1.544) 3.166 5.413 ( 0.000 -8.367 -0.934) 8.419 5.545 ( 0.000 1.336 0.118) 1.341 5.596 ( 0.000 -0.127 -3.958) 3.960 5.785 ( 0.000 1.893 3.986) 4.412 5.787 ( 0.000 -0.795 2.343) 2.475 5.857 ( 0.000 -2.595 -0.012) 2.595 5.909 ( 0.000 -0.942 -2.918) 3.067 6.188 ( 0.000 -0.128 -2.811) 2.814 6.192 ( 0.000 -0.522 -2.888) 2.935 6.225 ( 0.000 -1.199 -2.785) 3.032 6.258 ( 0.000 -1.076 -4.828) 4.946 6.531 ( 0.000 2.283 3.566) 4.234 6.569 ( 0.000 7.464 5.134) 9.059 6.614 ( 0.000 4.133 -3.923) 5.699 6.665 ( 0.000 6.227 -3.360) 7.076 6.908 ( 0.000 1.174 1.146) 1.640 6.923 ( 0.000 2.295 -0.653) 2.386 6.954 ( 0.000 -0.204 4.105) 4.110 7.028 ( 0.000 1.618 -1.505) 2.210 7.057 ( 0.000 0.246 -0.319) 0.403 7.089 ( 0.000 -1.479 -3.146) 3.476 7.126 ( 0.000 -2.607 4.845) 5.502 7.252 ( 0.000 -5.588 -6.523) 8.590 7.281 ( 0.000 0.081 4.033) 4.034 7.337 ( 0.000 1.565 0.218) 1.580 7.442 ( 0.000 -0.237 1.729) 1.745 7.500 ( 0.000 -5.221 -5.746) 7.763 7.632 ( 0.000 -1.221 3.660) 3.858 7.711 ( 0.000 -1.519 -3.438) 3.759 7.813 ( 0.000 4.087 2.277) 4.678 7.825 ( 0.000 2.088 0.453) 2.137 7.845 ( 0.000 -4.820 1.446) 5.033 7.927 ( 0.000 0.561 -1.536) 1.636 8.014 ( 0.000 3.875 -2.024) 4.372 8.082 ( 0.000 2.694 -6.164) 6.727 8.242 ( 0.000 -4.340 7.115) 8.334 8.372 ( 0.000 -3.783 -5.494) 6.671 8.585 ( 0.000 -5.094 1.777) 5.395 8.613 ( 0.000 -2.458 -0.679) 2.550 8.916 ( 0.000 -5.641 4.728) 7.360 8.956 ( 0.000 -5.604 0.699) 5.648 9.034 ( 0.000 -1.783 3.983) 4.364 9.093 ( 0.000 -2.326 -2.897) 3.716 9.163 ( 0.000 2.667 2.571) 3.705 9.243 ( 0.000 0.195 -3.936) 3.941 9.370 ( 0.000 -2.647 -0.115) 2.650 9.390 ( 0.000 -2.650 -1.489) 3.040 9.626 ( 0.000 1.338 1.083) 1.722 9.657 ( 0.000 1.812 -1.876) 2.608 9.777 ( 0.000 -2.219 2.643) 3.451 9.833 ( 0.000 -2.921 -2.569) 3.890 9.937 ( 0.000 8.414 2.544) 8.790 9.995 ( 0.000 7.801 -2.875) 8.314 10.258 ( 0.000 5.765 1.981) 6.095 10.303 ( 0.000 -1.317 3.064) 3.335 10.319 ( 0.000 7.450 -4.008) 8.460 10.355 ( 0.000 -5.485 -2.003) 5.839 10.735 ( 0.000 -2.048 1.603) 2.601 10.764 ( 0.000 -2.581 -1.277) 2.879 ======================= Grid point 116 (44/48) ======================= q-point: ( 0.25 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 6.954 7.181 16.976) 19.701 2.078 ( 3.738 8.130 14.257) 16.832 2.206 ( 3.167 2.437 -8.721) 9.593 2.272 ( -1.618 5.951 -4.159) 7.438 2.410 ( -4.329 0.349 10.443) 11.310 2.471 ( 0.932 4.075 3.935) 5.741 2.568 ( -5.344 4.752 1.995) 7.424 2.612 ( 3.400 0.966 -4.536) 5.751 2.675 ( 0.988 2.086 0.487) 2.359 2.685 ( -0.529 0.643 -1.186) 1.449 2.753 ( -1.848 3.259 5.043) 6.283 2.786 ( 2.223 -1.624 5.172) 5.860 2.822 ( -2.143 2.925 0.308) 3.639 2.876 ( -4.226 0.778 -3.926) 5.820 2.943 ( -2.586 2.107 -4.888) 5.918 2.962 ( -1.938 1.006 -0.303) 2.205 2.972 ( -2.919 2.507 -8.042) 8.915 3.065 ( -2.459 0.757 -11.936) 12.210 3.255 ( -1.072 -2.611 -2.762) 3.949 3.273 ( -2.784 -2.257 -2.827) 4.565 3.469 ( 5.448 8.069 1.489) 9.849 3.558 ( 1.563 7.271 -6.138) 9.643 3.731 ( 3.943 15.336 13.556) 20.845 3.831 ( 6.589 2.929 5.449) 9.038 4.031 ( 2.004 4.831 -4.035) 6.606 4.075 ( 0.273 6.722 -3.665) 7.662 4.279 ( -6.277 -0.109 7.471) 9.758 4.390 ( -2.936 0.772 -2.420) 3.883 4.482 ( -3.928 1.178 -1.327) 4.310 4.541 ( -4.766 2.217 -3.886) 6.537 4.713 ( 3.174 -3.814 4.073) 6.420 4.780 ( 1.959 -5.947 -1.545) 6.449 4.957 ( 5.151 -2.559 6.727) 8.851 5.083 ( 1.377 -5.293 -3.844) 6.685 5.223 ( -1.308 -8.555 2.499) 9.008 5.268 ( -2.045 -5.782 -0.583) 6.161 5.453 ( 3.630 -2.565 1.473) 4.682 5.468 ( 2.710 -4.842 -1.257) 5.689 5.537 ( 2.074 1.143 0.956) 2.554 5.605 ( -0.145 -1.082 -3.821) 3.974 5.692 ( -3.919 0.428 1.382) 4.178 5.748 ( -4.805 0.665 -3.105) 5.760 5.871 ( 2.294 -2.701 5.558) 6.591 5.958 ( 0.038 -4.168 -1.864) 4.566 6.202 ( 1.427 0.187 -2.537) 2.917 6.205 ( 0.548 -0.108 -2.959) 3.012 6.254 ( 2.882 -0.528 -1.121) 3.137 6.300 ( 3.152 -1.220 -5.147) 6.158 6.488 ( -2.538 3.814 3.079) 5.520 6.542 ( -1.828 6.999 4.531) 8.536 6.575 ( -2.146 4.597 -4.826) 7.002 6.637 ( -2.432 7.344 -3.937) 8.680 6.930 ( 0.409 1.968 0.682) 2.122 6.954 ( 0.880 2.653 1.052) 2.987 6.961 ( 1.244 -0.360 3.366) 3.606 7.023 ( -2.607 0.585 -1.071) 2.879 7.081 ( 2.849 0.448 -0.507) 2.929 7.101 ( 4.665 -0.840 -1.561) 4.991 7.174 ( 2.701 -4.007 2.826) 5.599 7.240 ( -1.376 -4.205 -2.278) 4.976 7.300 ( 0.705 -1.237 2.537) 2.909 7.334 ( 0.287 -0.679 -0.902) 1.164 7.392 ( -4.325 0.261 1.041) 4.456 7.452 ( -3.686 -5.234 -5.672) 8.553 7.594 ( -1.810 -0.336 2.314) 2.957 7.671 ( -2.547 -0.203 -4.430) 5.114 7.808 ( 0.563 1.292 3.028) 3.340 7.844 ( -0.409 -1.887 3.284) 3.809 7.883 ( 3.712 2.578 2.027) 4.953 7.981 ( 3.015 -1.531 -4.660) 5.757 8.015 ( 0.221 4.850 -0.413) 4.873 8.093 ( 0.471 3.211 -5.956) 6.783 8.294 ( 4.511 -4.356 4.356) 7.635 8.382 ( 1.224 -4.489 -3.921) 6.085 8.535 ( -3.898 -4.406 1.518) 6.076 8.557 ( -4.817 -3.553 -0.591) 6.015 8.936 ( 1.604 -4.743 4.094) 6.467 8.962 ( 0.740 -5.489 1.286) 5.686 9.014 ( -1.608 -3.169 3.452) 4.955 9.049 ( -2.400 -3.055 -0.648) 3.939 9.223 ( 3.313 1.466 0.372) 3.642 9.258 ( 1.024 0.904 -2.379) 2.744 9.359 ( -0.786 -2.888 -0.431) 3.024 9.376 ( -1.077 -2.916 -1.601) 3.497 9.644 ( 1.632 1.755 1.111) 2.641 9.678 ( 1.605 2.623 -2.110) 3.729 9.769 ( -0.820 -0.310 2.015) 2.198 9.808 ( -1.921 -1.288 -1.726) 2.886 9.938 ( 0.329 6.181 2.251) 6.587 9.988 ( -0.835 5.308 -2.532) 5.940 10.259 ( -0.225 10.958 1.029) 11.009 10.291 ( -1.005 8.087 -0.443) 8.162 10.310 ( -0.211 -3.368 0.002) 3.375 10.345 ( -0.635 -6.928 -1.858) 7.201 10.753 ( 1.287 -2.552 1.273) 3.129 10.773 ( 0.565 -2.877 -0.779) 3.033 ======================= Grid point 117 (45/48) ======================= q-point: (-0.50 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -5.868 4.104 12.527) 14.429 2.096 ( 5.868 4.104 12.527) 14.429 2.215 ( -2.282 3.815 4.019) 5.992 2.215 ( 2.282 3.815 4.019) 5.992 2.426 ( -5.789 4.699 5.255) 9.122 2.426 ( 5.789 4.699 5.255) 9.122 2.580 ( -6.835 4.215 -1.542) 8.177 2.580 ( 6.835 4.215 -1.542) 8.177 2.699 ( -1.278 -0.058 -3.294) 3.533 2.699 ( 1.278 -0.058 -3.294) 3.533 2.749 ( -4.453 0.019 -3.953) 5.954 2.749 ( 4.453 0.019 -3.953) 5.954 2.811 ( -0.900 0.844 2.088) 2.425 2.811 ( 0.900 0.844 2.088) 2.425 2.890 ( -1.345 -2.383 -0.431) 2.770 2.890 ( 1.345 -2.383 -0.431) 2.770 3.018 ( -3.607 4.370 -7.541) 9.433 3.018 ( 3.607 4.370 -7.541) 9.433 3.239 ( -0.729 -3.467 -5.088) 6.200 3.239 ( 0.729 -3.467 -5.088) 6.200 3.564 ( -1.923 8.480 -2.296) 8.993 3.564 ( 1.923 8.480 -2.296) 8.993 3.833 ( -5.786 16.682 6.415) 18.786 3.833 ( 5.786 16.682 6.415) 18.786 4.081 ( -8.390 4.946 8.359) 12.835 4.081 ( 8.390 4.946 8.359) 12.835 4.284 ( -8.093 -3.976 -6.440) 11.081 4.284 ( 8.093 -3.976 -6.440) 11.081 4.442 ( -1.874 4.112 -3.060) 5.457 4.442 ( 1.874 4.112 -3.060) 5.457 4.770 ( -1.816 -4.657 3.126) 5.895 4.770 ( 1.816 -4.657 3.126) 5.895 5.094 ( -4.864 -6.229 5.390) 9.566 5.094 ( 4.864 -6.229 5.390) 9.566 5.199 ( -2.783 -7.469 -4.442) 9.125 5.199 ( 2.783 -7.469 -4.442) 9.125 5.499 ( -0.818 0.688 2.050) 2.312 5.499 ( 0.818 0.688 2.050) 2.312 5.616 ( -2.752 -3.203 -0.607) 4.266 5.616 ( 2.752 -3.203 -0.607) 4.266 5.643 ( -5.035 0.943 -3.311) 6.099 5.643 ( 5.035 0.943 -3.311) 6.099 5.919 ( -2.434 -4.984 1.798) 5.831 5.919 ( 2.434 -4.984 1.798) 5.831 6.218 ( -0.323 0.326 -1.675) 1.737 6.218 ( 0.323 0.326 -1.675) 1.737 6.319 ( -2.086 -1.368 -2.549) 3.566 6.319 ( 2.086 -1.368 -2.549) 3.566 6.492 ( -2.567 6.085 2.191) 6.959 6.492 ( 2.567 6.085 2.191) 6.959 6.574 ( -2.319 7.129 -4.590) 8.791 6.574 ( 2.319 7.129 -4.590) 8.791 6.940 ( -1.126 0.526 1.539) 1.978 6.940 ( 1.126 0.526 1.539) 1.978 6.987 ( -0.983 1.496 -0.370) 1.828 6.987 ( 0.983 1.496 -0.370) 1.828 7.158 ( -3.645 -0.208 2.535) 4.445 7.158 ( 3.645 -0.208 2.535) 4.445 7.223 ( -3.133 -3.701 -2.288) 5.361 7.223 ( 3.133 -3.701 -2.288) 5.361 7.295 ( -1.507 -0.959 2.764) 3.291 7.295 ( 1.507 -0.959 2.764) 3.291 7.371 ( -2.970 -3.499 -4.493) 6.423 7.371 ( 2.970 -3.499 -4.493) 6.423 7.610 ( -2.708 0.697 -0.301) 2.812 7.610 ( 2.708 0.697 -0.301) 2.812 7.827 ( -0.934 -0.876 3.459) 3.688 7.827 ( 0.934 -0.876 3.459) 3.688 7.963 ( -3.023 3.357 0.163) 4.521 7.963 ( 3.023 3.357 0.163) 4.521 8.070 ( -2.680 1.098 -5.479) 6.197 8.070 ( 2.680 1.098 -5.479) 6.197 8.417 ( -4.626 -1.761 0.588) 4.985 8.417 ( 4.626 -1.761 0.588) 4.985 8.448 ( -2.305 -6.470 -0.017) 6.868 8.448 ( 2.305 -6.470 -0.017) 6.868 8.974 ( -1.778 -3.909 3.240) 5.379 8.974 ( 1.778 -3.909 3.240) 5.379 8.997 ( -2.273 -5.166 0.928) 5.720 8.997 ( 2.273 -5.166 0.928) 5.720 9.269 ( -0.544 1.477 -0.594) 1.683 9.269 ( 0.544 1.477 -0.594) 1.683 9.353 ( -0.615 -3.457 -1.255) 3.729 9.353 ( 0.615 -3.457 -1.255) 3.729 9.687 ( -1.623 2.601 0.326) 3.083 9.687 ( 1.623 2.601 0.326) 3.083 9.766 ( -1.440 1.114 -0.833) 2.002 9.766 ( 1.440 1.114 -0.833) 2.002 9.959 ( -1.483 3.404 0.087) 3.714 9.959 ( 1.483 3.404 0.087) 3.714 10.262 ( -0.906 12.863 -0.567) 12.907 10.262 ( 0.906 12.863 -0.567) 12.907 10.327 ( -1.060 -7.330 -0.281) 7.412 10.327 ( 1.060 -7.330 -0.281) 7.412 10.775 ( -0.527 -3.083 0.322) 3.144 10.775 ( 0.527 -3.083 0.322) 3.144 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.00 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 0.000 9.839 10.881) 14.669 2.148 ( 0.000 0.321 10.941) 10.946 2.231 ( 0.000 5.135 -6.309) 8.135 2.324 ( 0.000 -3.220 -5.278) 6.183 2.405 ( 0.000 -0.795 6.557) 6.605 2.472 ( 0.000 -5.648 5.470) 7.863 2.568 ( 0.000 2.732 4.413) 5.190 2.639 ( 0.000 -2.620 1.934) 3.256 2.681 ( 0.000 1.235 1.461) 1.913 2.700 ( 0.000 0.922 -0.264) 0.959 2.846 ( 0.000 6.080 3.494) 7.013 2.861 ( 0.000 4.757 2.735) 5.487 2.923 ( 0.000 -1.661 -3.307) 3.701 2.945 ( 0.000 -3.658 -2.702) 4.548 3.018 ( 0.000 6.084 -1.254) 6.211 3.033 ( 0.000 5.046 -4.377) 6.680 3.102 ( 0.000 3.258 -5.091) 6.044 3.147 ( 0.000 -1.236 -9.958) 10.034 3.259 ( 0.000 0.677 -3.219) 3.290 3.298 ( 0.000 -2.831 -4.799) 5.572 3.511 ( 0.000 8.767 5.390) 10.291 3.641 ( 0.000 -2.215 2.641) 3.447 3.657 ( 0.000 3.933 -5.328) 6.622 3.783 ( 0.000 -5.845 -7.596) 9.584 4.096 ( 0.000 16.127 11.215) 19.643 4.273 ( 0.000 0.897 -5.599) 5.670 4.428 ( 0.000 2.076 5.494) 5.873 4.433 ( 0.000 2.729 3.929) 4.784 4.540 ( 0.000 -2.754 -0.850) 2.882 4.545 ( 0.000 -2.324 -3.248) 3.994 4.600 ( 0.000 -3.077 1.825) 3.577 4.603 ( 0.000 -5.074 2.534) 5.672 4.971 ( 0.000 4.078 2.541) 4.805 4.998 ( 0.000 -2.109 -1.273) 2.463 5.071 ( 0.000 -6.352 4.329) 7.687 5.120 ( 0.000 -8.917 0.269) 8.921 5.344 ( 0.000 -0.553 -0.653) 0.856 5.359 ( 0.000 -1.932 -1.872) 2.691 5.583 ( 0.000 1.838 0.627) 1.942 5.600 ( 0.000 -0.035 -1.124) 1.125 5.788 ( 0.000 0.900 2.268) 2.440 5.812 ( 0.000 -0.513 3.765) 3.800 5.823 ( 0.000 0.858 -0.636) 1.068 5.871 ( 0.000 -2.894 -1.112) 3.100 6.189 ( 0.000 0.233 -3.195) 3.203 6.193 ( 0.000 0.206 -3.173) 3.180 6.208 ( 0.000 -0.131 -3.335) 3.338 6.228 ( 0.000 -1.716 -4.623) 4.931 6.603 ( 0.000 4.860 4.090) 6.352 6.667 ( 0.000 -0.131 -0.854) 0.864 6.701 ( 0.000 5.526 5.143) 7.549 6.740 ( 0.000 1.107 2.264) 2.520 6.923 ( 0.000 2.085 3.248) 3.860 6.949 ( 0.000 0.611 0.473) 0.773 6.980 ( 0.000 2.456 -1.463) 2.859 7.018 ( 0.000 -2.339 0.261) 2.354 7.027 ( 0.000 -2.472 0.583) 2.540 7.046 ( 0.000 -3.381 -5.261) 6.254 7.132 ( 0.000 2.294 -4.442) 4.999 7.178 ( 0.000 -2.501 -7.191) 7.614 7.290 ( 0.000 1.249 2.677) 2.954 7.329 ( 0.000 -2.527 -1.130) 2.768 7.445 ( 0.000 0.400 1.739) 1.784 7.450 ( 0.000 0.689 1.419) 1.577 7.602 ( 0.000 -1.258 1.953) 2.323 7.633 ( 0.000 -4.608 -0.569) 4.643 7.806 ( 0.000 -0.359 -2.801) 2.824 7.809 ( 0.000 -0.940 -2.258) 2.446 7.911 ( 0.000 5.457 4.181) 6.875 7.970 ( 0.000 0.697 0.309) 0.763 8.078 ( 0.000 1.826 0.033) 1.826 8.108 ( 0.000 -0.641 -2.724) 2.798 8.211 ( 0.000 2.349 0.706) 2.453 8.291 ( 0.000 -4.800 -5.705) 7.456 8.539 ( 0.000 0.414 2.148) 2.187 8.575 ( 0.000 -2.314 -1.200) 2.607 8.842 ( 0.000 -1.337 4.174) 4.383 8.868 ( 0.000 -3.464 1.619) 3.824 9.006 ( 0.000 -0.324 3.061) 3.078 9.035 ( 0.000 -3.074 -0.148) 3.078 9.225 ( 0.000 2.936 -1.854) 3.472 9.252 ( 0.000 0.082 -4.082) 4.083 9.345 ( 0.000 -0.258 -0.315) 0.407 9.354 ( 0.000 -1.170 -0.960) 1.514 9.654 ( 0.000 1.863 1.637) 2.480 9.681 ( 0.000 0.447 0.034) 0.448 9.727 ( 0.000 -1.872 -0.059) 1.873 9.760 ( 0.000 -4.016 -2.260) 4.608 10.053 ( 0.000 5.098 2.401) 5.635 10.095 ( 0.000 3.562 -1.630) 3.917 10.181 ( 0.000 -4.260 2.213) 4.801 10.227 ( 0.000 -6.128 -2.116) 6.483 10.487 ( 0.000 9.900 0.203) 9.902 10.500 ( 0.000 8.195 -1.205) 8.283 10.674 ( 0.000 -4.227 0.544) 4.262 10.687 ( 0.000 -5.388 -0.759) 5.441 ======================= Grid point 121 (47/48) ======================= q-point: ( 0.25 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 3.306 7.125 12.053) 14.386 2.155 ( 0.732 -1.325 8.898) 9.026 2.246 ( 0.202 2.240 -4.144) 4.715 2.284 ( -2.579 -1.732 -2.972) 4.299 2.456 ( 4.180 4.614 10.580) 12.276 2.545 ( 2.971 1.006 2.480) 3.999 2.571 ( 3.201 -1.631 3.636) 5.111 2.635 ( -0.509 -2.108 -1.102) 2.433 2.693 ( 0.315 1.025 1.703) 2.013 2.702 ( 0.061 1.467 0.341) 1.508 2.775 ( -4.741 1.889 8.086) 9.562 2.811 ( -4.780 1.322 2.750) 5.671 2.852 ( -5.860 1.099 5.582) 8.167 2.882 ( -3.220 -0.812 0.038) 3.321 2.973 ( -9.395 1.478 -3.814) 10.246 2.993 ( -7.182 0.829 -5.840) 9.294 3.036 ( 1.217 2.983 -11.100) 11.558 3.067 ( 1.892 -0.695 -12.919) 13.076 3.223 ( -2.924 0.308 -8.601) 9.089 3.247 ( -2.745 -1.420 -9.198) 9.704 3.637 ( 7.541 9.120 3.599) 12.369 3.727 ( 4.172 10.689 -5.051) 12.537 3.777 ( 10.136 -4.867 8.286) 13.967 3.924 ( 8.019 -8.049 -5.720) 12.721 4.130 ( 3.043 16.617 9.482) 19.373 4.269 ( -0.619 7.124 -3.592) 8.003 4.371 ( -3.017 8.660 4.906) 10.400 4.426 ( -1.819 2.944 1.205) 3.664 4.487 ( -2.375 -0.409 2.117) 3.208 4.547 ( -3.245 -1.846 -1.581) 4.054 4.592 ( -0.082 -9.158 2.550) 9.507 4.615 ( 1.459 -10.204 -0.507) 10.321 4.956 ( -0.048 3.323 3.151) 4.579 4.999 ( 0.236 -1.882 -1.367) 2.338 5.055 ( -1.603 -7.098 3.409) 8.035 5.094 ( -2.172 -10.362 -0.152) 10.588 5.414 ( 5.304 -0.045 0.113) 5.306 5.427 ( 4.995 -1.168 -1.008) 5.228 5.561 ( -0.728 1.013 1.013) 1.607 5.581 ( -1.292 -1.374 -0.986) 2.128 5.748 ( -2.500 4.208 1.726) 5.190 5.785 ( -2.585 3.138 -1.323) 4.276 5.819 ( -0.284 -2.864 3.077) 4.213 5.871 ( -1.368 -4.974 -1.051) 5.264 6.211 ( 1.330 0.818 -2.725) 3.140 6.219 ( 1.766 1.649 -3.138) 3.960 6.234 ( 2.279 -1.379 -2.362) 3.560 6.261 ( 2.300 -2.538 -4.476) 5.636 6.582 ( -0.562 5.387 3.342) 6.365 6.640 ( -0.743 0.770 -1.575) 1.904 6.671 ( -2.200 5.662 5.072) 7.914 6.721 ( -1.705 0.725 1.622) 2.462 6.959 ( 0.023 2.526 1.615) 2.999 6.966 ( -0.358 1.719 0.271) 1.776 7.005 ( 1.092 1.106 -2.416) 2.872 7.022 ( -0.830 -1.681 -1.666) 2.508 7.060 ( 3.684 -1.827 -2.126) 4.629 7.073 ( 4.744 -2.027 -0.127) 5.160 7.125 ( 0.302 -0.443 -2.191) 2.256 7.156 ( -1.475 -3.363 -6.076) 7.099 7.284 ( -0.870 -0.012 1.457) 1.697 7.309 ( -1.153 -2.648 -1.338) 3.183 7.404 ( -3.358 0.924 1.290) 3.714 7.411 ( -3.426 0.523 0.806) 3.558 7.598 ( 0.839 0.930 2.837) 3.102 7.638 ( 1.056 -2.955 0.149) 3.142 7.778 ( -2.186 -1.110 1.915) 3.111 7.792 ( -2.029 -2.156 2.121) 3.642 7.966 ( 4.107 3.966 -0.900) 5.779 7.999 ( 2.877 0.921 -2.733) 4.074 8.104 ( 0.191 3.792 -2.683) 4.649 8.137 ( 0.802 0.440 -4.577) 4.667 8.244 ( 4.111 0.019 1.936) 4.544 8.296 ( 1.536 -4.373 -3.121) 5.587 8.492 ( -3.957 -0.074 1.627) 4.279 8.515 ( -5.037 -1.805 -0.581) 5.382 8.863 ( 1.812 -2.017 3.313) 4.281 8.876 ( 0.914 -3.125 1.905) 3.772 8.971 ( -2.654 -0.797 2.166) 3.517 8.992 ( -3.139 -2.717 0.072) 4.152 9.255 ( 2.052 1.656 -1.186) 2.891 9.271 ( 1.349 0.091 -2.676) 2.998 9.332 ( -1.087 -0.311 -0.494) 1.233 9.339 ( -1.196 -1.085 -1.094) 1.950 9.677 ( 1.991 1.992 1.753) 3.317 9.711 ( 2.162 0.296 -0.613) 2.266 9.735 ( 0.613 -1.404 0.251) 1.552 9.762 ( -0.109 -2.627 -1.496) 3.026 10.039 ( -0.778 5.431 1.928) 5.815 10.080 ( -1.395 4.729 -2.034) 5.334 10.170 ( -0.586 -6.364 1.779) 6.634 10.208 ( -1.488 -6.836 -1.962) 7.266 10.496 ( 0.684 10.798 0.196) 10.822 10.506 ( 0.394 9.994 -0.864) 10.039 10.677 ( 0.258 -5.543 0.593) 5.580 10.689 ( -0.016 -6.189 -0.550) 6.214 ======================= Grid point 122 (48/48) ======================= q-point: (-0.50 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.25e-05 5.25e-05 5.25e-05 5.25e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( -3.806 3.350 8.213) 9.652 2.166 ( 3.806 3.350 8.213) 9.652 2.218 ( -1.793 -1.999 3.935) 4.765 2.218 ( 1.793 -1.999 3.935) 4.765 2.558 ( -4.712 7.481 8.867) 12.521 2.558 ( 4.712 7.481 8.867) 12.521 2.651 ( -4.591 1.964 -2.058) 5.401 2.651 ( 4.591 1.964 -2.058) 5.401 2.688 ( -1.606 -2.265 -1.735) 3.274 2.688 ( 1.606 -2.265 -1.735) 3.274 2.709 ( -4.902 -2.202 0.348) 5.386 2.709 ( 4.902 -2.202 0.348) 5.386 2.816 ( -1.586 0.552 2.553) 3.055 2.816 ( 1.586 0.552 2.553) 3.055 2.846 ( -4.825 -2.156 1.596) 5.521 2.846 ( 4.825 -2.156 1.596) 5.521 3.108 ( -2.501 4.544 -13.068) 14.060 3.108 ( 2.501 4.544 -13.068) 14.060 3.180 ( -2.049 -3.193 -11.322) 11.941 3.180 ( 2.049 -3.193 -11.322) 11.941 3.757 ( -2.266 11.881 -0.020) 12.095 3.757 ( 2.266 11.881 -0.020) 12.095 3.968 ( -4.920 -8.591 3.665) 10.557 3.968 ( 4.920 -8.591 3.665) 10.557 4.221 ( -3.896 16.368 4.515) 17.420 4.221 ( 3.896 16.368 4.515) 17.420 4.365 ( -3.334 9.179 -1.350) 9.858 4.365 ( 3.334 9.179 -1.350) 9.858 4.467 ( -2.480 -2.615 0.900) 3.715 4.467 ( 2.480 -2.615 0.900) 3.715 4.613 ( -1.247 -11.515 1.773) 11.717 4.613 ( 1.247 -11.515 1.773) 11.717 4.996 ( -2.987 -3.130 2.788) 5.147 4.996 ( 2.987 -3.130 2.788) 5.147 5.033 ( -2.696 -7.265 -1.293) 7.856 5.033 ( 2.696 -7.265 -1.293) 7.856 5.507 ( -0.436 1.635 0.831) 1.885 5.507 ( 0.436 1.635 0.831) 1.885 5.556 ( -0.401 -3.241 0.647) 3.329 5.556 ( 0.401 -3.241 0.647) 3.329 5.724 ( -1.614 5.708 -1.080) 6.030 5.724 ( 1.614 5.708 -1.080) 6.030 5.827 ( -1.582 -5.167 0.761) 5.457 5.827 ( 1.582 -5.167 0.761) 5.457 6.236 ( -0.485 1.698 -2.447) 3.018 6.236 ( 0.485 1.698 -2.447) 3.018 6.278 ( -1.079 -2.569 -3.126) 4.188 6.278 ( 1.079 -2.569 -3.126) 4.188 6.612 ( -2.746 5.951 3.644) 7.499 6.612 ( 2.746 5.951 3.644) 7.499 6.669 ( -2.658 1.271 -0.477) 2.984 6.669 ( 2.658 1.271 -0.477) 2.984 6.954 ( -0.677 2.190 -1.010) 2.505 6.954 ( 0.677 2.190 -1.010) 2.505 7.003 ( -0.557 -0.983 -3.126) 3.324 7.003 ( 0.557 -0.983 -3.126) 3.324 7.126 ( -1.378 -1.754 -1.553) 2.718 7.126 ( 1.378 -1.754 -1.553) 2.718 7.146 ( -0.330 -3.418 0.124) 3.436 7.146 ( 0.330 -3.418 0.124) 3.436 7.303 ( -3.376 1.550 -0.082) 3.716 7.303 ( 3.376 1.550 -0.082) 3.716 7.333 ( -2.314 -1.351 -0.653) 2.758 7.333 ( 2.314 -1.351 -0.653) 2.758 7.650 ( -2.107 3.644 2.463) 4.877 7.650 ( 2.107 3.644 2.463) 4.877 7.742 ( -1.064 -5.826 4.760) 7.598 7.742 ( 1.064 -5.826 4.760) 7.598 8.055 ( -2.882 4.300 -4.143) 6.630 8.055 ( 2.882 4.300 -4.143) 6.630 8.092 ( -3.570 0.240 -5.133) 6.256 8.092 ( 3.570 0.240 -5.133) 6.256 8.372 ( -2.948 -0.907 0.780) 3.181 8.372 ( 2.948 -0.907 0.780) 3.181 8.389 ( -1.427 -1.970 0.399) 2.465 8.389 ( 1.427 -1.970 0.399) 2.465 8.911 ( -2.169 -1.871 1.763) 3.364 8.911 ( 2.169 -1.871 1.763) 3.364 8.921 ( -2.796 -2.722 1.668) 4.244 8.921 ( 2.796 -2.722 1.668) 4.244 9.293 ( -0.594 1.020 -0.821) 1.438 9.293 ( 0.594 1.020 -0.821) 1.438 9.312 ( -0.513 -1.240 -1.320) 1.882 9.312 ( 0.513 -1.240 -1.320) 1.882 9.725 ( -1.679 1.429 0.514) 2.264 9.725 ( 1.679 1.429 0.514) 2.264 9.751 ( -0.798 -1.515 -0.134) 1.718 9.751 ( 0.798 -1.515 -0.134) 1.718 10.043 ( -1.333 5.873 -0.358) 6.033 10.043 ( 1.333 5.873 -0.358) 6.033 10.175 ( -1.145 -7.915 -0.518) 8.014 10.175 ( 1.145 -7.915 -0.518) 8.014 10.509 ( -0.285 11.744 -0.147) 11.749 10.509 ( 0.285 11.744 -0.147) 11.749 10.684 ( -0.352 -6.996 0.111) 7.005 10.684 ( 0.352 -6.996 0.111) 7.005 =================== 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 3/18816 10.0 1476.318 2623.312 2554.048 0.000 0.000 0.000 3/18816 20.0 291.230 517.139 459.573 0.000 0.000 0.000 3/18816 30.0 106.731 183.859 170.293 0.000 0.000 0.000 3/18816 40.0 53.876 90.385 85.886 0.000 0.000 0.000 3/18816 50.0 32.265 53.449 51.423 0.000 0.000 0.000 3/18816 60.0 21.644 35.671 34.489 0.000 0.000 0.000 3/18816 70.0 15.739 25.921 25.073 0.000 0.000 0.000 3/18816 80.0 12.144 20.032 19.339 0.000 0.000 0.000 3/18816 90.0 9.793 16.202 15.591 0.000 0.000 0.000 3/18816 100.0 8.168 13.559 13.000 0.000 0.000 0.000 3/18816 110.0 6.991 11.647 11.124 0.000 0.000 0.000 3/18816 120.0 6.107 10.209 9.715 0.000 0.000 0.000 3/18816 130.0 5.421 9.092 8.623 0.000 0.000 0.000 3/18816 140.0 4.876 8.202 7.755 0.000 0.000 0.000 3/18816 150.0 4.433 7.477 7.048 0.000 0.000 0.000 3/18816 160.0 4.065 6.874 6.463 0.000 0.000 0.000 3/18816 170.0 3.756 6.366 5.971 0.000 0.000 0.000 3/18816 180.0 3.492 5.931 5.551 0.000 0.000 0.000 3/18816 190.0 3.264 5.554 5.188 0.000 0.000 0.000 3/18816 200.0 3.065 5.224 4.872 0.000 0.000 0.000 3/18816 210.0 2.890 4.934 4.593 0.000 0.000 0.000 3/18816 220.0 2.735 4.675 4.346 0.000 0.000 0.000 3/18816 230.0 2.596 4.443 4.125 0.000 0.000 0.000 3/18816 240.0 2.471 4.234 3.926 0.000 0.000 0.000 3/18816 250.0 2.358 4.045 3.747 0.000 0.000 0.000 3/18816 260.0 2.256 3.873 3.584 0.000 0.000 0.000 3/18816 270.0 2.162 3.715 3.434 0.000 0.000 0.000 3/18816 280.0 2.076 3.570 3.298 0.000 0.000 0.000 3/18816 290.0 1.997 3.436 3.172 0.000 0.000 0.000 3/18816 300.0 1.924 3.313 3.055 0.000 0.000 0.000 3/18816 310.0 1.856 3.198 2.948 0.000 0.000 0.000 3/18816 320.0 1.793 3.091 2.847 0.000 0.000 0.000 3/18816 330.0 1.734 2.991 2.754 0.000 0.000 0.000 3/18816 340.0 1.679 2.898 2.667 0.000 0.000 0.000 3/18816 350.0 1.628 2.810 2.585 0.000 0.000 0.000 3/18816 360.0 1.579 2.728 2.508 0.000 0.000 0.000 3/18816 370.0 1.534 2.650 2.436 0.000 0.000 0.000 3/18816 380.0 1.491 2.577 2.368 0.000 0.000 0.000 3/18816 390.0 1.450 2.508 2.303 0.000 0.000 0.000 3/18816 400.0 1.412 2.443 2.242 0.000 0.000 0.000 3/18816 410.0 1.376 2.381 2.185 0.000 0.000 0.000 3/18816 420.0 1.342 2.322 2.130 0.000 0.000 0.000 3/18816 430.0 1.309 2.266 2.078 0.000 0.000 0.000 3/18816 440.0 1.278 2.213 2.029 0.000 0.000 0.000 3/18816 450.0 1.248 2.162 1.982 0.000 0.000 0.000 3/18816 460.0 1.220 2.113 1.937 0.000 0.000 0.000 3/18816 470.0 1.193 2.067 1.894 0.000 0.000 0.000 3/18816 480.0 1.167 2.023 1.853 0.000 0.000 0.000 3/18816 490.0 1.142 1.980 1.814 0.000 0.000 0.000 3/18816 500.0 1.119 1.940 1.776 0.000 0.000 0.000 3/18816 510.0 1.096 1.901 1.740 0.000 0.000 0.000 3/18816 520.0 1.074 1.863 1.706 0.000 0.000 0.000 3/18816 530.0 1.053 1.827 1.672 0.000 0.000 0.000 3/18816 540.0 1.033 1.793 1.640 0.000 0.000 0.000 3/18816 550.0 1.014 1.759 1.610 0.000 0.000 0.000 3/18816 560.0 0.995 1.727 1.580 0.000 0.000 0.000 3/18816 570.0 0.977 1.696 1.552 0.000 0.000 0.000 3/18816 580.0 0.960 1.667 1.524 0.000 0.000 0.000 3/18816 590.0 0.943 1.638 1.498 0.000 0.000 0.000 3/18816 600.0 0.927 1.610 1.472 0.000 0.000 0.000 3/18816 610.0 0.912 1.583 1.448 0.000 0.000 0.000 3/18816 620.0 0.897 1.557 1.424 0.000 0.000 0.000 3/18816 630.0 0.882 1.532 1.401 0.000 0.000 0.000 3/18816 640.0 0.868 1.508 1.378 0.000 0.000 0.000 3/18816 650.0 0.854 1.484 1.357 0.000 0.000 0.000 3/18816 660.0 0.841 1.461 1.336 0.000 0.000 0.000 3/18816 670.0 0.828 1.439 1.315 0.000 0.000 0.000 3/18816 680.0 0.816 1.418 1.296 0.000 0.000 0.000 3/18816 690.0 0.804 1.397 1.276 0.000 0.000 0.000 3/18816 700.0 0.792 1.377 1.258 0.000 0.000 0.000 3/18816 710.0 0.781 1.357 1.240 0.000 0.000 0.000 3/18816 720.0 0.770 1.338 1.222 0.000 0.000 0.000 3/18816 730.0 0.759 1.320 1.205 0.000 0.000 0.000 3/18816 740.0 0.749 1.302 1.189 0.000 0.000 0.000 3/18816 750.0 0.739 1.284 1.173 0.000 0.000 0.000 3/18816 760.0 0.729 1.267 1.157 0.000 0.000 0.000 3/18816 770.0 0.719 1.250 1.142 0.000 0.000 0.000 3/18816 780.0 0.710 1.234 1.127 0.000 0.000 0.000 3/18816 790.0 0.701 1.218 1.112 0.000 0.000 0.000 3/18816 800.0 0.692 1.203 1.098 0.000 0.000 0.000 3/18816 810.0 0.683 1.188 1.085 0.000 0.000 0.000 3/18816 820.0 0.675 1.173 1.071 0.000 0.000 0.000 3/18816 830.0 0.667 1.159 1.058 0.000 0.000 0.000 3/18816 840.0 0.659 1.145 1.045 0.000 0.000 0.000 3/18816 850.0 0.651 1.132 1.033 0.000 0.000 0.000 3/18816 860.0 0.643 1.118 1.021 0.000 0.000 0.000 3/18816 870.0 0.636 1.106 1.009 0.000 0.000 0.000 3/18816 880.0 0.628 1.093 0.997 0.000 0.000 0.000 3/18816 890.0 0.621 1.080 0.986 0.000 0.000 0.000 3/18816 900.0 0.614 1.068 0.975 0.000 0.000 0.000 3/18816 910.0 0.607 1.057 0.964 0.000 0.000 0.000 3/18816 920.0 0.601 1.045 0.954 0.000 0.000 0.000 3/18816 930.0 0.594 1.034 0.943 0.000 0.000 0.000 3/18816 940.0 0.588 1.023 0.933 0.000 0.000 0.000 3/18816 950.0 0.582 1.012 0.923 0.000 0.000 0.000 3/18816 960.0 0.575 1.001 0.913 0.000 0.000 0.000 3/18816 970.0 0.569 0.991 0.904 0.000 0.000 0.000 3/18816 980.0 0.564 0.981 0.895 0.000 0.000 0.000 3/18816 990.0 0.558 0.971 0.886 0.000 0.000 0.000 3/18816 1000.0 0.552 0.961 0.877 0.000 0.000 0.000 3/18816 Thermal conductivity related properties were written into "kappa-m477.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:41:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|