----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:40:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 15.030836699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.321124249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.279544450000000 Atomic positions (fractional): *1 K 0.53616747837210 0.25000000000000 0.97482630836434 39.098 2 K 0.96383252162790 0.75000000000000 0.47482630836434 39.098 3 K 0.03616747837210 0.25000000000000 0.52517369163566 39.098 4 K 0.46383252162790 0.75000000000000 0.02517369163566 39.098 *5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 7 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 8 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 *9 Cd 0.25786160224606 0.59793552024800 0.33983191803691 112.411 *10 Cd 0.70090083602728 0.75000000000000 0.73127767705116 112.411 11 Cd 0.75786160224606 0.90206447975200 0.16016808196308 112.411 12 Cd 0.74213839775394 0.09793552024800 0.66016808196308 112.411 13 Cd 0.25786160224606 0.90206447975200 0.33983191803691 112.411 14 Cd 0.24213839775394 0.09793552024800 0.83983191803692 112.411 15 Cd 0.74213839775394 0.40206447975200 0.66016808196308 112.411 16 Cd 0.75786160224606 0.59793552024800 0.16016808196308 112.411 17 Cd 0.20090083602728 0.75000000000000 0.76872232294884 112.411 18 Cd 0.29909916397272 0.25000000000000 0.26872232294884 112.411 19 Cd 0.79909916397272 0.25000000000000 0.23127767705116 112.411 20 Cd 0.24213839775394 0.40206447975200 0.83983191803692 112.411 *21 Te 0.13421208114643 0.25000000000000 0.07801337448435 127.600 22 Te 0.63421208114643 0.25000000000000 0.42198662551566 127.600 23 Te 0.86578791885357 0.75000000000000 0.92198662551566 127.600 24 Te 0.36578791885357 0.75000000000000 0.57801337448434 127.600 *25 Te 0.64444450504027 0.75000000000000 0.36795174408031 127.600 26 Te 0.85555549495973 0.25000000000000 0.86795174408031 127.600 27 Te 0.35555549495973 0.25000000000000 0.63204825591969 127.600 28 Te 0.14444450504027 0.75000000000000 0.13204825591969 127.600 *29 Te 0.63233639450875 0.53297776194651 0.89018692390473 127.600 30 Te 0.86766360549125 0.46702223805349 0.39018692390473 127.600 31 Te 0.36766360549125 0.03297776194651 0.10981307609527 127.600 32 Te 0.13233639450875 0.96702223805349 0.60981307609527 127.600 33 Te 0.36766360549125 0.46702223805349 0.10981307609527 127.600 34 Te 0.13233639450875 0.53297776194651 0.60981307609527 127.600 35 Te 0.63233639450875 0.96702223805349 0.89018692390473 127.600 36 Te 0.86766360549125 0.03297776194651 0.39018692390473 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.030836699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.321124249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.279544450000000 Atomic positions (fractional): *1 K 0.53616747837210 0.25000000000000 0.97482630836434 39.098 > 1 2 K 0.96383252162790 0.75000000000000 0.47482630836434 39.098 > 2 3 K 0.03616747837210 0.25000000000000 0.52517369163566 39.098 > 3 4 K 0.46383252162790 0.75000000000000 0.02517369163566 39.098 > 4 *5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 6 7 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 7 8 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 8 *9 Cd 0.25786160224606 0.59793552024800 0.33983191803691 112.411 > 9 *10 Cd 0.70090083602728 0.75000000000000 0.73127767705116 112.411 > 10 11 Cd 0.75786160224606 0.90206447975200 0.16016808196308 112.411 > 11 12 Cd 0.74213839775394 0.09793552024800 0.66016808196308 112.411 > 12 13 Cd 0.25786160224606 0.90206447975200 0.33983191803691 112.411 > 13 14 Cd 0.24213839775394 0.09793552024800 0.83983191803692 112.411 > 14 15 Cd 0.74213839775394 0.40206447975200 0.66016808196308 112.411 > 15 16 Cd 0.75786160224606 0.59793552024800 0.16016808196308 112.411 > 16 17 Cd 0.20090083602728 0.75000000000000 0.76872232294884 112.411 > 17 18 Cd 0.29909916397272 0.25000000000000 0.26872232294884 112.411 > 18 19 Cd 0.79909916397272 0.25000000000000 0.23127767705116 112.411 > 19 20 Cd 0.24213839775394 0.40206447975200 0.83983191803692 112.411 > 20 *21 Te 0.13421208114643 0.25000000000000 0.07801337448435 127.600 > 21 22 Te 0.63421208114643 0.25000000000000 0.42198662551566 127.600 > 22 23 Te 0.86578791885357 0.75000000000000 0.92198662551566 127.600 > 23 24 Te 0.36578791885357 0.75000000000000 0.57801337448434 127.600 > 24 *25 Te 0.64444450504027 0.75000000000000 0.36795174408031 127.600 > 25 26 Te 0.85555549495973 0.25000000000000 0.86795174408031 127.600 > 26 27 Te 0.35555549495973 0.25000000000000 0.63204825591969 127.600 > 27 28 Te 0.14444450504027 0.75000000000000 0.13204825591969 127.600 > 28 *29 Te 0.63233639450875 0.53297776194651 0.89018692390473 127.600 > 29 30 Te 0.86766360549125 0.46702223805349 0.39018692390473 127.600 > 30 31 Te 0.36766360549125 0.03297776194651 0.10981307609527 127.600 > 31 32 Te 0.13233639450875 0.96702223805349 0.60981307609527 127.600 > 32 33 Te 0.36766360549125 0.46702223805349 0.10981307609527 127.600 > 33 34 Te 0.13233639450875 0.53297776194651 0.60981307609527 127.600 > 34 35 Te 0.63233639450875 0.96702223805349 0.89018692390473 127.600 > 35 36 Te 0.86766360549125 0.03297776194651 0.39018692390473 127.600 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.030836699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 22.642248499999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.559088900000001 Atomic positions (fractional): *1 K 0.53616747837210 0.12500000000000 0.48741315418217 39.098 > 1 2 K 0.53616747837210 0.62500000000000 0.48741315418217 39.098 > 1 3 K 0.53616747837210 0.12500000000000 0.98741315418217 39.098 > 1 4 K 0.53616747837210 0.62500000000000 0.98741315418217 39.098 > 1 5 K 0.96383252162790 0.37500000000000 0.23741315418217 39.098 > 2 6 K 0.96383252162790 0.87500000000000 0.23741315418217 39.098 > 2 7 K 0.96383252162790 0.37500000000000 0.73741315418217 39.098 > 2 8 K 0.96383252162790 0.87500000000000 0.73741315418217 39.098 > 2 9 K 0.03616747837210 0.12500000000000 0.26258684581783 39.098 > 3 10 K 0.03616747837210 0.62500000000000 0.26258684581783 39.098 > 3 11 K 0.03616747837210 0.12500000000000 0.76258684581783 39.098 > 3 12 K 0.03616747837210 0.62500000000000 0.76258684581783 39.098 > 3 13 K 0.46383252162790 0.37500000000000 0.01258684581783 39.098 > 4 14 K 0.46383252162790 0.87500000000000 0.01258684581783 39.098 > 4 15 K 0.46383252162790 0.37500000000000 0.51258684581783 39.098 > 4 16 K 0.46383252162790 0.87500000000000 0.51258684581783 39.098 > 4 *17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 5 18 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 5 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 5 20 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 5 21 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 6 22 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 6 23 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 6 24 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 6 25 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 7 26 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 7 27 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 7 28 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 7 29 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 8 30 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 8 31 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 8 32 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 8 *33 Cd 0.25786160224606 0.29896776012400 0.16991595901846 112.411 > 9 34 Cd 0.25786160224606 0.79896776012400 0.16991595901846 112.411 > 9 35 Cd 0.25786160224606 0.29896776012400 0.66991595901846 112.411 > 9 36 Cd 0.25786160224606 0.79896776012400 0.66991595901846 112.411 > 9 *37 Cd 0.70090083602728 0.37500000000000 0.36563883852558 112.411 > 10 38 Cd 0.70090083602728 0.87500000000000 0.36563883852558 112.411 > 10 39 Cd 0.70090083602728 0.37500000000000 0.86563883852558 112.411 > 10 40 Cd 0.70090083602728 0.87500000000000 0.86563883852558 112.411 > 10 41 Cd 0.75786160224606 0.45103223987600 0.08008404098154 112.411 > 11 42 Cd 0.75786160224606 0.95103223987600 0.08008404098154 112.411 > 11 43 Cd 0.75786160224606 0.45103223987600 0.58008404098154 112.411 > 11 44 Cd 0.75786160224606 0.95103223987600 0.58008404098154 112.411 > 11 45 Cd 0.74213839775394 0.04896776012400 0.33008404098154 112.411 > 12 46 Cd 0.74213839775394 0.54896776012400 0.33008404098154 112.411 > 12 47 Cd 0.74213839775394 0.04896776012400 0.83008404098154 112.411 > 12 48 Cd 0.74213839775394 0.54896776012400 0.83008404098154 112.411 > 12 49 Cd 0.25786160224606 0.45103223987600 0.16991595901846 112.411 > 13 50 Cd 0.25786160224606 0.95103223987600 0.16991595901846 112.411 > 13 51 Cd 0.25786160224606 0.45103223987600 0.66991595901846 112.411 > 13 52 Cd 0.25786160224606 0.95103223987600 0.66991595901846 112.411 > 13 53 Cd 0.24213839775394 0.04896776012400 0.41991595901846 112.411 > 14 54 Cd 0.24213839775394 0.54896776012400 0.41991595901846 112.411 > 14 55 Cd 0.24213839775394 0.04896776012400 0.91991595901846 112.411 > 14 56 Cd 0.24213839775394 0.54896776012400 0.91991595901846 112.411 > 14 57 Cd 0.74213839775394 0.20103223987600 0.33008404098154 112.411 > 15 58 Cd 0.74213839775394 0.70103223987600 0.33008404098154 112.411 > 15 59 Cd 0.74213839775394 0.20103223987600 0.83008404098154 112.411 > 15 60 Cd 0.74213839775394 0.70103223987600 0.83008404098154 112.411 > 15 61 Cd 0.75786160224606 0.29896776012400 0.08008404098154 112.411 > 16 62 Cd 0.75786160224606 0.79896776012400 0.08008404098154 112.411 > 16 63 Cd 0.75786160224606 0.29896776012400 0.58008404098154 112.411 > 16 64 Cd 0.75786160224606 0.79896776012400 0.58008404098154 112.411 > 16 65 Cd 0.20090083602728 0.37500000000000 0.38436116147442 112.411 > 17 66 Cd 0.20090083602728 0.87500000000000 0.38436116147442 112.411 > 17 67 Cd 0.20090083602728 0.37500000000000 0.88436116147442 112.411 > 17 68 Cd 0.20090083602728 0.87500000000000 0.88436116147442 112.411 > 17 69 Cd 0.29909916397272 0.12500000000000 0.13436116147442 112.411 > 18 70 Cd 0.29909916397272 0.62500000000000 0.13436116147442 112.411 > 18 71 Cd 0.29909916397272 0.12500000000000 0.63436116147442 112.411 > 18 72 Cd 0.29909916397272 0.62500000000000 0.63436116147442 112.411 > 18 73 Cd 0.79909916397272 0.12500000000000 0.11563883852558 112.411 > 19 74 Cd 0.79909916397272 0.62500000000000 0.11563883852558 112.411 > 19 75 Cd 0.79909916397272 0.12500000000000 0.61563883852558 112.411 > 19 76 Cd 0.79909916397272 0.62500000000000 0.61563883852558 112.411 > 19 77 Cd 0.24213839775394 0.20103223987600 0.41991595901846 112.411 > 20 78 Cd 0.24213839775394 0.70103223987600 0.41991595901846 112.411 > 20 79 Cd 0.24213839775394 0.20103223987600 0.91991595901846 112.411 > 20 80 Cd 0.24213839775394 0.70103223987600 0.91991595901846 112.411 > 20 *81 Te 0.13421208114643 0.12500000000000 0.03900668724217 127.600 > 21 82 Te 0.13421208114643 0.62500000000000 0.03900668724217 127.600 > 21 83 Te 0.13421208114643 0.12500000000000 0.53900668724217 127.600 > 21 84 Te 0.13421208114643 0.62500000000000 0.53900668724217 127.600 > 21 85 Te 0.63421208114643 0.12500000000000 0.21099331275783 127.600 > 22 86 Te 0.63421208114643 0.62500000000000 0.21099331275783 127.600 > 22 87 Te 0.63421208114643 0.12500000000000 0.71099331275783 127.600 > 22 88 Te 0.63421208114643 0.62500000000000 0.71099331275783 127.600 > 22 89 Te 0.86578791885357 0.37500000000000 0.46099331275783 127.600 > 23 90 Te 0.86578791885357 0.87500000000000 0.46099331275783 127.600 > 23 91 Te 0.86578791885357 0.37500000000000 0.96099331275783 127.600 > 23 92 Te 0.86578791885357 0.87500000000000 0.96099331275783 127.600 > 23 93 Te 0.36578791885357 0.37500000000000 0.28900668724217 127.600 > 24 94 Te 0.36578791885357 0.87500000000000 0.28900668724217 127.600 > 24 95 Te 0.36578791885357 0.37500000000000 0.78900668724217 127.600 > 24 96 Te 0.36578791885357 0.87500000000000 0.78900668724217 127.600 > 24 *97 Te 0.64444450504027 0.37500000000000 0.18397587204015 127.600 > 25 98 Te 0.64444450504027 0.87500000000000 0.18397587204015 127.600 > 25 99 Te 0.64444450504027 0.37500000000000 0.68397587204015 127.600 > 25 100 Te 0.64444450504027 0.87500000000000 0.68397587204015 127.600 > 25 101 Te 0.85555549495973 0.12500000000000 0.43397587204015 127.600 > 26 102 Te 0.85555549495973 0.62500000000000 0.43397587204015 127.600 > 26 103 Te 0.85555549495973 0.12500000000000 0.93397587204015 127.600 > 26 104 Te 0.85555549495973 0.62500000000000 0.93397587204015 127.600 > 26 105 Te 0.35555549495973 0.12500000000000 0.31602412795985 127.600 > 27 106 Te 0.35555549495973 0.62500000000000 0.31602412795985 127.600 > 27 107 Te 0.35555549495973 0.12500000000000 0.81602412795985 127.600 > 27 108 Te 0.35555549495973 0.62500000000000 0.81602412795985 127.600 > 27 109 Te 0.14444450504027 0.37500000000000 0.06602412795985 127.600 > 28 110 Te 0.14444450504027 0.87500000000000 0.06602412795985 127.600 > 28 111 Te 0.14444450504027 0.37500000000000 0.56602412795985 127.600 > 28 112 Te 0.14444450504027 0.87500000000000 0.56602412795985 127.600 > 28 *113 Te 0.63233639450875 0.26648888097325 0.44509346195237 127.600 > 29 114 Te 0.63233639450875 0.76648888097325 0.44509346195237 127.600 > 29 115 Te 0.63233639450875 0.26648888097325 0.94509346195237 127.600 > 29 116 Te 0.63233639450875 0.76648888097325 0.94509346195237 127.600 > 29 117 Te 0.86766360549125 0.23351111902675 0.19509346195237 127.600 > 30 118 Te 0.86766360549125 0.73351111902675 0.19509346195237 127.600 > 30 119 Te 0.86766360549125 0.23351111902675 0.69509346195237 127.600 > 30 120 Te 0.86766360549125 0.73351111902675 0.69509346195237 127.600 > 30 121 Te 0.36766360549125 0.01648888097325 0.05490653804763 127.600 > 31 122 Te 0.36766360549125 0.51648888097325 0.05490653804763 127.600 > 31 123 Te 0.36766360549125 0.01648888097325 0.55490653804763 127.600 > 31 124 Te 0.36766360549125 0.51648888097325 0.55490653804763 127.600 > 31 125 Te 0.13233639450875 0.48351111902675 0.30490653804763 127.600 > 32 126 Te 0.13233639450875 0.98351111902675 0.30490653804763 127.600 > 32 127 Te 0.13233639450875 0.48351111902675 0.80490653804763 127.600 > 32 128 Te 0.13233639450875 0.98351111902675 0.80490653804763 127.600 > 32 129 Te 0.36766360549125 0.23351111902675 0.05490653804763 127.600 > 33 130 Te 0.36766360549125 0.73351111902675 0.05490653804763 127.600 > 33 131 Te 0.36766360549125 0.23351111902675 0.55490653804763 127.600 > 33 132 Te 0.36766360549125 0.73351111902675 0.55490653804763 127.600 > 33 133 Te 0.13233639450875 0.26648888097325 0.30490653804763 127.600 > 34 134 Te 0.13233639450875 0.76648888097325 0.30490653804763 127.600 > 34 135 Te 0.13233639450875 0.26648888097325 0.80490653804763 127.600 > 34 136 Te 0.13233639450875 0.76648888097325 0.80490653804763 127.600 > 34 137 Te 0.63233639450875 0.48351111902675 0.44509346195237 127.600 > 35 138 Te 0.63233639450875 0.98351111902675 0.44509346195237 127.600 > 35 139 Te 0.63233639450875 0.48351111902675 0.94509346195237 127.600 > 35 140 Te 0.63233639450875 0.98351111902675 0.94509346195237 127.600 > 35 141 Te 0.86766360549125 0.01648888097325 0.19509346195237 127.600 > 36 142 Te 0.86766360549125 0.51648888097325 0.19509346195237 127.600 > 36 143 Te 0.86766360549125 0.01648888097325 0.69509346195237 127.600 > 36 144 Te 0.86766360549125 0.51648888097325 0.69509346195237 127.600 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6809597 0.0000000 0.0000000 0.0000000 7.0260269 0.0000000 0.0000000 0.0000000 7.8031237 -------------------------- Born effective charges -------------------------- 1 K 1.7819693 -0.0000000 -0.0005786 -0.0000000 1.3325126 0.0000000 -0.0238799 0.0000000 1.2697524 2 K 1.7819693 -0.0000000 0.0005786 -0.0000000 1.3325126 0.0000000 0.0238799 0.0000000 1.2697524 3 K 1.7819693 -0.0000000 0.0005786 -0.0000000 1.3325126 0.0000000 0.0238799 0.0000000 1.2697524 4 K 1.7819693 -0.0000000 -0.0005786 -0.0000000 1.3325126 0.0000000 -0.0238799 0.0000000 1.2697524 5 K 1.8030853 0.0381644 -0.1191645 -0.1099528 1.2684099 0.0684288 -0.1131371 -0.1411407 1.1054199 6 K 1.8030853 0.0381644 0.1191645 -0.1099528 1.2684099 -0.0684288 0.1131371 0.1411407 1.1054199 7 K 1.8030853 -0.0381644 -0.1191645 0.1099528 1.2684099 -0.0684288 -0.1131371 0.1411407 1.1054199 8 K 1.8030853 -0.0381644 0.1191645 0.1099528 1.2684099 0.0684288 0.1131371 -0.1411407 1.1054199 9 Cd 1.2013430 -0.2309601 -0.0715148 -0.3592610 2.1344488 0.3381679 -0.2780126 -0.0037131 2.2810404 10 Cd 1.1072475 -0.0000000 0.2407073 -0.0000000 2.2507714 0.0000000 0.7806323 0.0000000 2.5261652 11 Cd 1.2013430 0.2309601 0.0715148 0.3592610 2.1344488 0.3381679 0.2780126 -0.0037131 2.2810404 12 Cd 1.2013430 0.2309601 -0.0715148 0.3592610 2.1344488 -0.3381679 -0.2780126 0.0037131 2.2810404 13 Cd 1.2013430 0.2309601 -0.0715148 0.3592610 2.1344488 -0.3381679 -0.2780126 0.0037131 2.2810404 14 Cd 1.2013430 0.2309601 0.0715148 0.3592610 2.1344488 0.3381679 0.2780126 -0.0037131 2.2810404 15 Cd 1.2013430 -0.2309601 -0.0715148 -0.3592610 2.1344488 0.3381679 -0.2780126 -0.0037131 2.2810404 16 Cd 1.2013430 -0.2309601 0.0715148 -0.3592610 2.1344488 -0.3381679 0.2780126 0.0037131 2.2810404 17 Cd 1.1072475 -0.0000000 -0.2407073 -0.0000000 2.2507714 0.0000000 -0.7806323 0.0000000 2.5261652 18 Cd 1.1072475 -0.0000000 0.2407073 -0.0000000 2.2507714 0.0000000 0.7806323 0.0000000 2.5261652 19 Cd 1.1072475 -0.0000000 -0.2407073 -0.0000000 2.2507714 0.0000000 -0.7806323 0.0000000 2.5261652 20 Cd 1.2013430 -0.2309601 0.0715148 -0.3592610 2.1344488 -0.3381679 0.2780126 0.0037131 2.2810404 21 Te -2.2214612 -0.0000000 0.1294281 -0.0000000 -2.1532359 0.0000000 0.2100209 0.0000000 -2.3394978 22 Te -2.2214612 -0.0000000 -0.1294281 -0.0000000 -2.1532359 0.0000000 -0.2100209 0.0000000 -2.3394978 23 Te -2.2214612 -0.0000000 0.1294281 -0.0000000 -2.1532359 0.0000000 0.2100209 0.0000000 -2.3394978 24 Te -2.2214612 -0.0000000 -0.1294281 -0.0000000 -2.1532359 0.0000000 -0.2100209 0.0000000 -2.3394978 25 Te -1.6031962 -0.0000000 0.2864292 -0.0000000 -2.0077345 0.0000000 0.1565464 0.0000000 -2.7210333 26 Te -1.6031962 -0.0000000 -0.2864292 -0.0000000 -2.0077345 0.0000000 -0.1565464 0.0000000 -2.7210333 27 Te -1.6031962 -0.0000000 0.2864292 -0.0000000 -2.0077345 0.0000000 0.1565464 0.0000000 -2.7210333 28 Te -1.6031962 -0.0000000 -0.2864292 -0.0000000 -2.0077345 0.0000000 -0.1565464 0.0000000 -2.7210333 29 Te -1.6351654 -0.1686216 0.0047186 -0.0541069 -2.4798106 -0.3593320 -0.1039721 -0.1027410 -2.2014435 30 Te -1.6351654 -0.1686216 -0.0047186 -0.0541069 -2.4798106 0.3593320 0.1039721 0.1027410 -2.2014435 31 Te -1.6351654 0.1686216 0.0047186 0.0541069 -2.4798106 0.3593320 -0.1039721 0.1027410 -2.2014435 32 Te -1.6351654 0.1686216 -0.0047186 0.0541069 -2.4798106 -0.3593320 0.1039721 -0.1027410 -2.2014435 33 Te -1.6351654 -0.1686216 0.0047186 -0.0541069 -2.4798106 -0.3593320 -0.1039721 -0.1027410 -2.2014435 34 Te -1.6351654 -0.1686216 -0.0047186 -0.0541069 -2.4798106 0.3593320 0.1039721 0.1027410 -2.2014435 35 Te -1.6351654 0.1686216 0.0047186 0.0541069 -2.4798106 0.3593320 -0.1039721 0.1027410 -2.2014435 36 Te -1.6351654 0.1686216 -0.0047186 0.0541069 -2.4798106 -0.3593320 0.1039721 -0.1027410 -2.2014435 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 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: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 204 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 245 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 9), data: (586, 15) @ (15, 9) |-- (86, 82), data: True |-- (250, 245), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 10), data: (586, 16) @ (16, 10) |-- (86, 82), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 10), data: (714, 24) @ (24, 10) |-- (214, 204), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 0.982 Solver_block: 200 / 560 - Time: 0.917 Solver_block: 300 / 560 - Time: 0.878 Solver_block: 400 / 560 - Time: 0.910 Solver_block: 500 / 560 - Time: 0.900 Solver_block: 560 / 560 - Time: 0.597 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.304 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3092 Number of blocks in projector: 3092 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: 714 Use submatrix version of eigh solver. (1) Block: 500 / 714 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 714 / 714 (1) 204 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 244 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 586 Use submatrix version of eigh solver. (1) Block: 586 / 586 (2) Block: 250 / 586 (2) 244 eigenvectors found. (2) Block: 500 / 586 (2) 245 eigenvectors found. (2) Block: 586 / 586 (2) 82 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 580 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 402 Use standard eigh solver. Tree of FC basis block matrices: - (3092, 3045), data: False |-- (402, 395), data: True |-- (402, 395), data: True |-- (402, 395), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 9), data: (586, 15) @ (15, 9) |-- (86, 82), data: True |-- (250, 245), data: True |-- (250, 244), data: True |-- (586, 580), data: False |-- (586, 580), data: False |-- (586, 10), data: (586, 16) @ (16, 10) |-- (86, 82), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (714, 700), data: False |-- (714, 10), data: (714, 24) @ (24, 10) |-- (214, 204), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:40:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:40:55]------------------------- 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 15.030836699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.321124249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.279544450000000 Atomic positions (fractional): 1 K 0.53616747837210 0.25000000000000 0.97482630836434 39.098 2 K 0.96383252162790 0.75000000000000 0.47482630836434 39.098 3 K 0.03616747837210 0.25000000000000 0.52517369163566 39.098 4 K 0.46383252162790 0.75000000000000 0.02517369163566 39.098 5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 7 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 8 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 9 Cd 0.25786160224606 0.59793552024800 0.33983191803691 112.411 10 Cd 0.70090083602728 0.75000000000000 0.73127767705116 112.411 11 Cd 0.75786160224606 0.90206447975200 0.16016808196308 112.411 12 Cd 0.74213839775394 0.09793552024800 0.66016808196308 112.411 13 Cd 0.25786160224606 0.90206447975200 0.33983191803691 112.411 14 Cd 0.24213839775394 0.09793552024800 0.83983191803692 112.411 15 Cd 0.74213839775394 0.40206447975200 0.66016808196308 112.411 16 Cd 0.75786160224606 0.59793552024800 0.16016808196308 112.411 17 Cd 0.20090083602728 0.75000000000000 0.76872232294884 112.411 18 Cd 0.29909916397272 0.25000000000000 0.26872232294884 112.411 19 Cd 0.79909916397272 0.25000000000000 0.23127767705116 112.411 20 Cd 0.24213839775394 0.40206447975200 0.83983191803692 112.411 21 Te 0.13421208114643 0.25000000000000 0.07801337448435 127.600 22 Te 0.63421208114643 0.25000000000000 0.42198662551566 127.600 23 Te 0.86578791885357 0.75000000000000 0.92198662551566 127.600 24 Te 0.36578791885357 0.75000000000000 0.57801337448434 127.600 25 Te 0.64444450504027 0.75000000000000 0.36795174408031 127.600 26 Te 0.85555549495973 0.25000000000000 0.86795174408031 127.600 27 Te 0.35555549495973 0.25000000000000 0.63204825591969 127.600 28 Te 0.14444450504027 0.75000000000000 0.13204825591969 127.600 29 Te 0.63233639450875 0.53297776194651 0.89018692390473 127.600 30 Te 0.86766360549125 0.46702223805349 0.39018692390473 127.600 31 Te 0.36766360549125 0.03297776194651 0.10981307609527 127.600 32 Te 0.13233639450875 0.96702223805349 0.60981307609527 127.600 33 Te 0.36766360549125 0.46702223805349 0.10981307609527 127.600 34 Te 0.13233639450875 0.53297776194651 0.60981307609527 127.600 35 Te 0.63233639450875 0.96702223805349 0.89018692390473 127.600 36 Te 0.86766360549125 0.03297776194651 0.39018692390473 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.030836699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 22.642248499999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.559088900000001 Atomic positions (fractional): 1 K 0.53616747837210 0.12500000000000 0.48741315418217 39.098 > 1 2 K 0.53616747837210 0.62500000000000 0.48741315418217 39.098 > 1 3 K 0.53616747837210 0.12500000000000 0.98741315418217 39.098 > 1 4 K 0.53616747837210 0.62500000000000 0.98741315418217 39.098 > 1 5 K 0.96383252162790 0.37500000000000 0.23741315418217 39.098 > 5 6 K 0.96383252162790 0.87500000000000 0.23741315418217 39.098 > 5 7 K 0.96383252162790 0.37500000000000 0.73741315418217 39.098 > 5 8 K 0.96383252162790 0.87500000000000 0.73741315418217 39.098 > 5 9 K 0.03616747837210 0.12500000000000 0.26258684581783 39.098 > 9 10 K 0.03616747837210 0.62500000000000 0.26258684581783 39.098 > 9 11 K 0.03616747837210 0.12500000000000 0.76258684581783 39.098 > 9 12 K 0.03616747837210 0.62500000000000 0.76258684581783 39.098 > 9 13 K 0.46383252162790 0.37500000000000 0.01258684581783 39.098 > 13 14 K 0.46383252162790 0.87500000000000 0.01258684581783 39.098 > 13 15 K 0.46383252162790 0.37500000000000 0.51258684581783 39.098 > 13 16 K 0.46383252162790 0.87500000000000 0.51258684581783 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 17 18 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 17 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 17 20 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 17 21 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 21 23 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 21 24 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 21 25 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 25 26 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 25 27 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 25 28 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 25 29 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 29 30 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 29 31 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 29 32 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 29 33 Cd 0.25786160224606 0.29896776012400 0.16991595901846 112.411 > 33 34 Cd 0.25786160224606 0.79896776012400 0.16991595901846 112.411 > 33 35 Cd 0.25786160224606 0.29896776012400 0.66991595901846 112.411 > 33 36 Cd 0.25786160224606 0.79896776012400 0.66991595901846 112.411 > 33 37 Cd 0.70090083602728 0.37500000000000 0.36563883852558 112.411 > 37 38 Cd 0.70090083602728 0.87500000000000 0.36563883852558 112.411 > 37 39 Cd 0.70090083602728 0.37500000000000 0.86563883852558 112.411 > 37 40 Cd 0.70090083602728 0.87500000000000 0.86563883852558 112.411 > 37 41 Cd 0.75786160224606 0.45103223987600 0.08008404098154 112.411 > 41 42 Cd 0.75786160224606 0.95103223987600 0.08008404098154 112.411 > 41 43 Cd 0.75786160224606 0.45103223987600 0.58008404098154 112.411 > 41 44 Cd 0.75786160224606 0.95103223987600 0.58008404098154 112.411 > 41 45 Cd 0.74213839775394 0.04896776012400 0.33008404098154 112.411 > 45 46 Cd 0.74213839775394 0.54896776012400 0.33008404098154 112.411 > 45 47 Cd 0.74213839775394 0.04896776012400 0.83008404098154 112.411 > 45 48 Cd 0.74213839775394 0.54896776012400 0.83008404098154 112.411 > 45 49 Cd 0.25786160224606 0.45103223987600 0.16991595901846 112.411 > 49 50 Cd 0.25786160224606 0.95103223987600 0.16991595901846 112.411 > 49 51 Cd 0.25786160224606 0.45103223987600 0.66991595901846 112.411 > 49 52 Cd 0.25786160224606 0.95103223987600 0.66991595901846 112.411 > 49 53 Cd 0.24213839775394 0.04896776012400 0.41991595901846 112.411 > 53 54 Cd 0.24213839775394 0.54896776012400 0.41991595901846 112.411 > 53 55 Cd 0.24213839775394 0.04896776012400 0.91991595901846 112.411 > 53 56 Cd 0.24213839775394 0.54896776012400 0.91991595901846 112.411 > 53 57 Cd 0.74213839775394 0.20103223987600 0.33008404098154 112.411 > 57 58 Cd 0.74213839775394 0.70103223987600 0.33008404098154 112.411 > 57 59 Cd 0.74213839775394 0.20103223987600 0.83008404098154 112.411 > 57 60 Cd 0.74213839775394 0.70103223987600 0.83008404098154 112.411 > 57 61 Cd 0.75786160224606 0.29896776012400 0.08008404098154 112.411 > 61 62 Cd 0.75786160224606 0.79896776012400 0.08008404098154 112.411 > 61 63 Cd 0.75786160224606 0.29896776012400 0.58008404098154 112.411 > 61 64 Cd 0.75786160224606 0.79896776012400 0.58008404098154 112.411 > 61 65 Cd 0.20090083602728 0.37500000000000 0.38436116147442 112.411 > 65 66 Cd 0.20090083602728 0.87500000000000 0.38436116147442 112.411 > 65 67 Cd 0.20090083602728 0.37500000000000 0.88436116147442 112.411 > 65 68 Cd 0.20090083602728 0.87500000000000 0.88436116147442 112.411 > 65 69 Cd 0.29909916397272 0.12500000000000 0.13436116147442 112.411 > 69 70 Cd 0.29909916397272 0.62500000000000 0.13436116147442 112.411 > 69 71 Cd 0.29909916397272 0.12500000000000 0.63436116147442 112.411 > 69 72 Cd 0.29909916397272 0.62500000000000 0.63436116147442 112.411 > 69 73 Cd 0.79909916397272 0.12500000000000 0.11563883852558 112.411 > 73 74 Cd 0.79909916397272 0.62500000000000 0.11563883852558 112.411 > 73 75 Cd 0.79909916397272 0.12500000000000 0.61563883852558 112.411 > 73 76 Cd 0.79909916397272 0.62500000000000 0.61563883852558 112.411 > 73 77 Cd 0.24213839775394 0.20103223987600 0.41991595901846 112.411 > 77 78 Cd 0.24213839775394 0.70103223987600 0.41991595901846 112.411 > 77 79 Cd 0.24213839775394 0.20103223987600 0.91991595901846 112.411 > 77 80 Cd 0.24213839775394 0.70103223987600 0.91991595901846 112.411 > 77 81 Te 0.13421208114643 0.12500000000000 0.03900668724217 127.600 > 81 82 Te 0.13421208114643 0.62500000000000 0.03900668724217 127.600 > 81 83 Te 0.13421208114643 0.12500000000000 0.53900668724217 127.600 > 81 84 Te 0.13421208114643 0.62500000000000 0.53900668724217 127.600 > 81 85 Te 0.63421208114643 0.12500000000000 0.21099331275783 127.600 > 85 86 Te 0.63421208114643 0.62500000000000 0.21099331275783 127.600 > 85 87 Te 0.63421208114643 0.12500000000000 0.71099331275783 127.600 > 85 88 Te 0.63421208114643 0.62500000000000 0.71099331275783 127.600 > 85 89 Te 0.86578791885357 0.37500000000000 0.46099331275783 127.600 > 89 90 Te 0.86578791885357 0.87500000000000 0.46099331275783 127.600 > 89 91 Te 0.86578791885357 0.37500000000000 0.96099331275783 127.600 > 89 92 Te 0.86578791885357 0.87500000000000 0.96099331275783 127.600 > 89 93 Te 0.36578791885357 0.37500000000000 0.28900668724217 127.600 > 93 94 Te 0.36578791885357 0.87500000000000 0.28900668724217 127.600 > 93 95 Te 0.36578791885357 0.37500000000000 0.78900668724217 127.600 > 93 96 Te 0.36578791885357 0.87500000000000 0.78900668724217 127.600 > 93 97 Te 0.64444450504027 0.37500000000000 0.18397587204015 127.600 > 97 98 Te 0.64444450504027 0.87500000000000 0.18397587204015 127.600 > 97 99 Te 0.64444450504027 0.37500000000000 0.68397587204015 127.600 > 97 100 Te 0.64444450504027 0.87500000000000 0.68397587204015 127.600 > 97 101 Te 0.85555549495973 0.12500000000000 0.43397587204015 127.600 > 101 102 Te 0.85555549495973 0.62500000000000 0.43397587204015 127.600 > 101 103 Te 0.85555549495973 0.12500000000000 0.93397587204015 127.600 > 101 104 Te 0.85555549495973 0.62500000000000 0.93397587204015 127.600 > 101 105 Te 0.35555549495973 0.12500000000000 0.31602412795985 127.600 > 105 106 Te 0.35555549495973 0.62500000000000 0.31602412795985 127.600 > 105 107 Te 0.35555549495973 0.12500000000000 0.81602412795985 127.600 > 105 108 Te 0.35555549495973 0.62500000000000 0.81602412795985 127.600 > 105 109 Te 0.14444450504027 0.37500000000000 0.06602412795985 127.600 > 109 110 Te 0.14444450504027 0.87500000000000 0.06602412795985 127.600 > 109 111 Te 0.14444450504027 0.37500000000000 0.56602412795985 127.600 > 109 112 Te 0.14444450504027 0.87500000000000 0.56602412795985 127.600 > 109 113 Te 0.63233639450875 0.26648888097325 0.44509346195237 127.600 > 113 114 Te 0.63233639450875 0.76648888097325 0.44509346195237 127.600 > 113 115 Te 0.63233639450875 0.26648888097325 0.94509346195237 127.600 > 113 116 Te 0.63233639450875 0.76648888097325 0.94509346195237 127.600 > 113 117 Te 0.86766360549125 0.23351111902675 0.19509346195237 127.600 > 117 118 Te 0.86766360549125 0.73351111902675 0.19509346195237 127.600 > 117 119 Te 0.86766360549125 0.23351111902675 0.69509346195237 127.600 > 117 120 Te 0.86766360549125 0.73351111902675 0.69509346195237 127.600 > 117 121 Te 0.36766360549125 0.01648888097325 0.05490653804763 127.600 > 121 122 Te 0.36766360549125 0.51648888097325 0.05490653804763 127.600 > 121 123 Te 0.36766360549125 0.01648888097325 0.55490653804763 127.600 > 121 124 Te 0.36766360549125 0.51648888097325 0.55490653804763 127.600 > 121 125 Te 0.13233639450875 0.48351111902675 0.30490653804763 127.600 > 125 126 Te 0.13233639450875 0.98351111902675 0.30490653804763 127.600 > 125 127 Te 0.13233639450875 0.48351111902675 0.80490653804763 127.600 > 125 128 Te 0.13233639450875 0.98351111902675 0.80490653804763 127.600 > 125 129 Te 0.36766360549125 0.23351111902675 0.05490653804763 127.600 > 129 130 Te 0.36766360549125 0.73351111902675 0.05490653804763 127.600 > 129 131 Te 0.36766360549125 0.23351111902675 0.55490653804763 127.600 > 129 132 Te 0.36766360549125 0.73351111902675 0.55490653804763 127.600 > 129 133 Te 0.13233639450875 0.26648888097325 0.30490653804763 127.600 > 133 134 Te 0.13233639450875 0.76648888097325 0.30490653804763 127.600 > 133 135 Te 0.13233639450875 0.26648888097325 0.80490653804763 127.600 > 133 136 Te 0.13233639450875 0.76648888097325 0.80490653804763 127.600 > 133 137 Te 0.63233639450875 0.48351111902675 0.44509346195237 127.600 > 137 138 Te 0.63233639450875 0.98351111902675 0.44509346195237 127.600 > 137 139 Te 0.63233639450875 0.48351111902675 0.94509346195237 127.600 > 137 140 Te 0.63233639450875 0.98351111902675 0.94509346195237 127.600 > 137 141 Te 0.86766360549125 0.01648888097325 0.19509346195237 127.600 > 141 142 Te 0.86766360549125 0.51648888097325 0.19509346195237 127.600 > 141 143 Te 0.86766360549125 0.01648888097325 0.69509346195237 127.600 > 141 144 Te 0.86766360549125 0.51648888097325 0.69509346195237 127.600 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6809597 0.0000000 0.0000000 0.0000000 7.0260269 0.0000000 0.0000000 0.0000000 7.8031237 -------------------------- Born effective charges -------------------------- 1 K 1.7819693 -0.0000000 -0.0005786 -0.0000000 1.3325126 0.0000000 -0.0238799 0.0000000 1.2697524 2 K 1.7819693 -0.0000000 0.0005786 -0.0000000 1.3325126 0.0000000 0.0238799 0.0000000 1.2697524 3 K 1.7819693 -0.0000000 0.0005786 -0.0000000 1.3325126 0.0000000 0.0238799 0.0000000 1.2697524 4 K 1.7819693 -0.0000000 -0.0005786 -0.0000000 1.3325126 0.0000000 -0.0238799 0.0000000 1.2697524 5 K 1.8030853 0.0381644 -0.1191645 -0.1099528 1.2684099 0.0684288 -0.1131371 -0.1411407 1.1054199 6 K 1.8030853 0.0381644 0.1191645 -0.1099528 1.2684099 -0.0684288 0.1131371 0.1411407 1.1054199 7 K 1.8030853 -0.0381644 -0.1191645 0.1099528 1.2684099 -0.0684288 -0.1131371 0.1411407 1.1054199 8 K 1.8030853 -0.0381644 0.1191645 0.1099528 1.2684099 0.0684288 0.1131371 -0.1411407 1.1054199 9 Cd 1.2013430 -0.2309601 -0.0715148 -0.3592610 2.1344488 0.3381679 -0.2780126 -0.0037131 2.2810404 10 Cd 1.1072475 -0.0000000 0.2407073 -0.0000000 2.2507714 0.0000000 0.7806323 0.0000000 2.5261652 11 Cd 1.2013430 0.2309601 0.0715148 0.3592610 2.1344488 0.3381679 0.2780126 -0.0037131 2.2810404 12 Cd 1.2013430 0.2309601 -0.0715148 0.3592610 2.1344488 -0.3381679 -0.2780126 0.0037131 2.2810404 13 Cd 1.2013430 0.2309601 -0.0715148 0.3592610 2.1344488 -0.3381679 -0.2780126 0.0037131 2.2810404 14 Cd 1.2013430 0.2309601 0.0715148 0.3592610 2.1344488 0.3381679 0.2780126 -0.0037131 2.2810404 15 Cd 1.2013430 -0.2309601 -0.0715148 -0.3592610 2.1344488 0.3381679 -0.2780126 -0.0037131 2.2810404 16 Cd 1.2013430 -0.2309601 0.0715148 -0.3592610 2.1344488 -0.3381679 0.2780126 0.0037131 2.2810404 17 Cd 1.1072475 -0.0000000 -0.2407073 -0.0000000 2.2507714 0.0000000 -0.7806323 0.0000000 2.5261652 18 Cd 1.1072475 -0.0000000 0.2407073 -0.0000000 2.2507714 0.0000000 0.7806323 0.0000000 2.5261652 19 Cd 1.1072475 -0.0000000 -0.2407073 -0.0000000 2.2507714 0.0000000 -0.7806323 0.0000000 2.5261652 20 Cd 1.2013430 -0.2309601 0.0715148 -0.3592610 2.1344488 -0.3381679 0.2780126 0.0037131 2.2810404 21 Te -2.2214612 -0.0000000 0.1294281 -0.0000000 -2.1532359 0.0000000 0.2100209 0.0000000 -2.3394978 22 Te -2.2214612 -0.0000000 -0.1294281 -0.0000000 -2.1532359 0.0000000 -0.2100209 0.0000000 -2.3394978 23 Te -2.2214612 -0.0000000 0.1294281 -0.0000000 -2.1532359 0.0000000 0.2100209 0.0000000 -2.3394978 24 Te -2.2214612 -0.0000000 -0.1294281 -0.0000000 -2.1532359 0.0000000 -0.2100209 0.0000000 -2.3394978 25 Te -1.6031962 -0.0000000 0.2864292 -0.0000000 -2.0077345 0.0000000 0.1565464 0.0000000 -2.7210333 26 Te -1.6031962 -0.0000000 -0.2864292 -0.0000000 -2.0077345 0.0000000 -0.1565464 0.0000000 -2.7210333 27 Te -1.6031962 -0.0000000 0.2864292 -0.0000000 -2.0077345 0.0000000 0.1565464 0.0000000 -2.7210333 28 Te -1.6031962 -0.0000000 -0.2864292 -0.0000000 -2.0077345 0.0000000 -0.1565464 0.0000000 -2.7210333 29 Te -1.6351654 -0.1686216 0.0047186 -0.0541069 -2.4798106 -0.3593320 -0.1039721 -0.1027410 -2.2014435 30 Te -1.6351654 -0.1686216 -0.0047186 -0.0541069 -2.4798106 0.3593320 0.1039721 0.1027410 -2.2014435 31 Te -1.6351654 0.1686216 0.0047186 0.0541069 -2.4798106 0.3593320 -0.1039721 0.1027410 -2.2014435 32 Te -1.6351654 0.1686216 -0.0047186 0.0541069 -2.4798106 -0.3593320 0.1039721 -0.1027410 -2.2014435 33 Te -1.6351654 -0.1686216 0.0047186 -0.0541069 -2.4798106 -0.3593320 -0.1039721 -0.1027410 -2.2014435 34 Te -1.6351654 -0.1686216 -0.0047186 -0.0541069 -2.4798106 0.3593320 0.1039721 0.1027410 -2.2014435 35 Te -1.6351654 0.1686216 0.0047186 0.0541069 -2.4798106 0.3593320 -0.1039721 0.1027410 -2.2014435 36 Te -1.6351654 0.1686216 -0.0047186 0.0541069 -2.4798106 -0.3593320 0.1039721 -0.1027410 -2.2014435 ---------------------------------------------------------------------------- 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[ 37, 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[ 97, 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: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zx) 0.00000001 (zx) 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 04:41:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:41:38]------------------------- 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 15.030836699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.321124249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.279544450000000 Atomic positions (fractional): 1 K 0.53616747837210 0.25000000000000 0.97482630836434 39.098 2 K 0.96383252162790 0.75000000000000 0.47482630836434 39.098 3 K 0.03616747837210 0.25000000000000 0.52517369163566 39.098 4 K 0.46383252162790 0.75000000000000 0.02517369163566 39.098 5 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 6 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 7 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 8 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 9 Cd 0.25786160224606 0.59793552024800 0.33983191803691 112.411 10 Cd 0.70090083602728 0.75000000000000 0.73127767705116 112.411 11 Cd 0.75786160224606 0.90206447975200 0.16016808196308 112.411 12 Cd 0.74213839775394 0.09793552024800 0.66016808196308 112.411 13 Cd 0.25786160224606 0.90206447975200 0.33983191803691 112.411 14 Cd 0.24213839775394 0.09793552024800 0.83983191803692 112.411 15 Cd 0.74213839775394 0.40206447975200 0.66016808196308 112.411 16 Cd 0.75786160224606 0.59793552024800 0.16016808196308 112.411 17 Cd 0.20090083602728 0.75000000000000 0.76872232294884 112.411 18 Cd 0.29909916397272 0.25000000000000 0.26872232294884 112.411 19 Cd 0.79909916397272 0.25000000000000 0.23127767705116 112.411 20 Cd 0.24213839775394 0.40206447975200 0.83983191803692 112.411 21 Te 0.13421208114643 0.25000000000000 0.07801337448435 127.600 22 Te 0.63421208114643 0.25000000000000 0.42198662551566 127.600 23 Te 0.86578791885357 0.75000000000000 0.92198662551566 127.600 24 Te 0.36578791885357 0.75000000000000 0.57801337448434 127.600 25 Te 0.64444450504027 0.75000000000000 0.36795174408031 127.600 26 Te 0.85555549495973 0.25000000000000 0.86795174408031 127.600 27 Te 0.35555549495973 0.25000000000000 0.63204825591969 127.600 28 Te 0.14444450504027 0.75000000000000 0.13204825591969 127.600 29 Te 0.63233639450875 0.53297776194651 0.89018692390473 127.600 30 Te 0.86766360549125 0.46702223805349 0.39018692390473 127.600 31 Te 0.36766360549125 0.03297776194651 0.10981307609527 127.600 32 Te 0.13233639450875 0.96702223805349 0.60981307609527 127.600 33 Te 0.36766360549125 0.46702223805349 0.10981307609527 127.600 34 Te 0.13233639450875 0.53297776194651 0.60981307609527 127.600 35 Te 0.63233639450875 0.96702223805349 0.89018692390473 127.600 36 Te 0.86766360549125 0.03297776194651 0.39018692390473 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.030836699999998 0.000000000000000 0.000000000000000 b 0.000000000000000 22.642248499999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.559088900000001 Atomic positions (fractional): 1 K 0.53616747837210 0.12500000000000 0.48741315418217 39.098 > 1 2 K 0.53616747837210 0.62500000000000 0.48741315418217 39.098 > 1 3 K 0.53616747837210 0.12500000000000 0.98741315418217 39.098 > 1 4 K 0.53616747837210 0.62500000000000 0.98741315418217 39.098 > 1 5 K 0.96383252162790 0.37500000000000 0.23741315418217 39.098 > 5 6 K 0.96383252162790 0.87500000000000 0.23741315418217 39.098 > 5 7 K 0.96383252162790 0.37500000000000 0.73741315418217 39.098 > 5 8 K 0.96383252162790 0.87500000000000 0.73741315418217 39.098 > 5 9 K 0.03616747837210 0.12500000000000 0.26258684581783 39.098 > 9 10 K 0.03616747837210 0.62500000000000 0.26258684581783 39.098 > 9 11 K 0.03616747837210 0.12500000000000 0.76258684581783 39.098 > 9 12 K 0.03616747837210 0.62500000000000 0.76258684581783 39.098 > 9 13 K 0.46383252162790 0.37500000000000 0.01258684581783 39.098 > 13 14 K 0.46383252162790 0.87500000000000 0.01258684581783 39.098 > 13 15 K 0.46383252162790 0.37500000000000 0.51258684581783 39.098 > 13 16 K 0.46383252162790 0.87500000000000 0.51258684581783 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 17 18 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 17 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 17 20 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 17 21 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 21 23 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 21 24 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 21 25 K 0.00000000000000 0.25000000000000 0.00000000000000 39.098 > 25 26 K 0.00000000000000 0.75000000000000 0.00000000000000 39.098 > 25 27 K 0.00000000000000 0.25000000000000 0.50000000000000 39.098 > 25 28 K 0.00000000000000 0.75000000000000 0.50000000000000 39.098 > 25 29 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 29 30 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 29 31 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 29 32 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 29 33 Cd 0.25786160224606 0.29896776012400 0.16991595901846 112.411 > 33 34 Cd 0.25786160224606 0.79896776012400 0.16991595901846 112.411 > 33 35 Cd 0.25786160224606 0.29896776012400 0.66991595901846 112.411 > 33 36 Cd 0.25786160224606 0.79896776012400 0.66991595901846 112.411 > 33 37 Cd 0.70090083602728 0.37500000000000 0.36563883852558 112.411 > 37 38 Cd 0.70090083602728 0.87500000000000 0.36563883852558 112.411 > 37 39 Cd 0.70090083602728 0.37500000000000 0.86563883852558 112.411 > 37 40 Cd 0.70090083602728 0.87500000000000 0.86563883852558 112.411 > 37 41 Cd 0.75786160224606 0.45103223987600 0.08008404098154 112.411 > 41 42 Cd 0.75786160224606 0.95103223987600 0.08008404098154 112.411 > 41 43 Cd 0.75786160224606 0.45103223987600 0.58008404098154 112.411 > 41 44 Cd 0.75786160224606 0.95103223987600 0.58008404098154 112.411 > 41 45 Cd 0.74213839775394 0.04896776012400 0.33008404098154 112.411 > 45 46 Cd 0.74213839775394 0.54896776012400 0.33008404098154 112.411 > 45 47 Cd 0.74213839775394 0.04896776012400 0.83008404098154 112.411 > 45 48 Cd 0.74213839775394 0.54896776012400 0.83008404098154 112.411 > 45 49 Cd 0.25786160224606 0.45103223987600 0.16991595901846 112.411 > 49 50 Cd 0.25786160224606 0.95103223987600 0.16991595901846 112.411 > 49 51 Cd 0.25786160224606 0.45103223987600 0.66991595901846 112.411 > 49 52 Cd 0.25786160224606 0.95103223987600 0.66991595901846 112.411 > 49 53 Cd 0.24213839775394 0.04896776012400 0.41991595901846 112.411 > 53 54 Cd 0.24213839775394 0.54896776012400 0.41991595901846 112.411 > 53 55 Cd 0.24213839775394 0.04896776012400 0.91991595901846 112.411 > 53 56 Cd 0.24213839775394 0.54896776012400 0.91991595901846 112.411 > 53 57 Cd 0.74213839775394 0.20103223987600 0.33008404098154 112.411 > 57 58 Cd 0.74213839775394 0.70103223987600 0.33008404098154 112.411 > 57 59 Cd 0.74213839775394 0.20103223987600 0.83008404098154 112.411 > 57 60 Cd 0.74213839775394 0.70103223987600 0.83008404098154 112.411 > 57 61 Cd 0.75786160224606 0.29896776012400 0.08008404098154 112.411 > 61 62 Cd 0.75786160224606 0.79896776012400 0.08008404098154 112.411 > 61 63 Cd 0.75786160224606 0.29896776012400 0.58008404098154 112.411 > 61 64 Cd 0.75786160224606 0.79896776012400 0.58008404098154 112.411 > 61 65 Cd 0.20090083602728 0.37500000000000 0.38436116147442 112.411 > 65 66 Cd 0.20090083602728 0.87500000000000 0.38436116147442 112.411 > 65 67 Cd 0.20090083602728 0.37500000000000 0.88436116147442 112.411 > 65 68 Cd 0.20090083602728 0.87500000000000 0.88436116147442 112.411 > 65 69 Cd 0.29909916397272 0.12500000000000 0.13436116147442 112.411 > 69 70 Cd 0.29909916397272 0.62500000000000 0.13436116147442 112.411 > 69 71 Cd 0.29909916397272 0.12500000000000 0.63436116147442 112.411 > 69 72 Cd 0.29909916397272 0.62500000000000 0.63436116147442 112.411 > 69 73 Cd 0.79909916397272 0.12500000000000 0.11563883852558 112.411 > 73 74 Cd 0.79909916397272 0.62500000000000 0.11563883852558 112.411 > 73 75 Cd 0.79909916397272 0.12500000000000 0.61563883852558 112.411 > 73 76 Cd 0.79909916397272 0.62500000000000 0.61563883852558 112.411 > 73 77 Cd 0.24213839775394 0.20103223987600 0.41991595901846 112.411 > 77 78 Cd 0.24213839775394 0.70103223987600 0.41991595901846 112.411 > 77 79 Cd 0.24213839775394 0.20103223987600 0.91991595901846 112.411 > 77 80 Cd 0.24213839775394 0.70103223987600 0.91991595901846 112.411 > 77 81 Te 0.13421208114643 0.12500000000000 0.03900668724217 127.600 > 81 82 Te 0.13421208114643 0.62500000000000 0.03900668724217 127.600 > 81 83 Te 0.13421208114643 0.12500000000000 0.53900668724217 127.600 > 81 84 Te 0.13421208114643 0.62500000000000 0.53900668724217 127.600 > 81 85 Te 0.63421208114643 0.12500000000000 0.21099331275783 127.600 > 85 86 Te 0.63421208114643 0.62500000000000 0.21099331275783 127.600 > 85 87 Te 0.63421208114643 0.12500000000000 0.71099331275783 127.600 > 85 88 Te 0.63421208114643 0.62500000000000 0.71099331275783 127.600 > 85 89 Te 0.86578791885357 0.37500000000000 0.46099331275783 127.600 > 89 90 Te 0.86578791885357 0.87500000000000 0.46099331275783 127.600 > 89 91 Te 0.86578791885357 0.37500000000000 0.96099331275783 127.600 > 89 92 Te 0.86578791885357 0.87500000000000 0.96099331275783 127.600 > 89 93 Te 0.36578791885357 0.37500000000000 0.28900668724217 127.600 > 93 94 Te 0.36578791885357 0.87500000000000 0.28900668724217 127.600 > 93 95 Te 0.36578791885357 0.37500000000000 0.78900668724217 127.600 > 93 96 Te 0.36578791885357 0.87500000000000 0.78900668724217 127.600 > 93 97 Te 0.64444450504027 0.37500000000000 0.18397587204015 127.600 > 97 98 Te 0.64444450504027 0.87500000000000 0.18397587204015 127.600 > 97 99 Te 0.64444450504027 0.37500000000000 0.68397587204015 127.600 > 97 100 Te 0.64444450504027 0.87500000000000 0.68397587204015 127.600 > 97 101 Te 0.85555549495973 0.12500000000000 0.43397587204015 127.600 > 101 102 Te 0.85555549495973 0.62500000000000 0.43397587204015 127.600 > 101 103 Te 0.85555549495973 0.12500000000000 0.93397587204015 127.600 > 101 104 Te 0.85555549495973 0.62500000000000 0.93397587204015 127.600 > 101 105 Te 0.35555549495973 0.12500000000000 0.31602412795985 127.600 > 105 106 Te 0.35555549495973 0.62500000000000 0.31602412795985 127.600 > 105 107 Te 0.35555549495973 0.12500000000000 0.81602412795985 127.600 > 105 108 Te 0.35555549495973 0.62500000000000 0.81602412795985 127.600 > 105 109 Te 0.14444450504027 0.37500000000000 0.06602412795985 127.600 > 109 110 Te 0.14444450504027 0.87500000000000 0.06602412795985 127.600 > 109 111 Te 0.14444450504027 0.37500000000000 0.56602412795985 127.600 > 109 112 Te 0.14444450504027 0.87500000000000 0.56602412795985 127.600 > 109 113 Te 0.63233639450875 0.26648888097325 0.44509346195237 127.600 > 113 114 Te 0.63233639450875 0.76648888097325 0.44509346195237 127.600 > 113 115 Te 0.63233639450875 0.26648888097325 0.94509346195237 127.600 > 113 116 Te 0.63233639450875 0.76648888097325 0.94509346195237 127.600 > 113 117 Te 0.86766360549125 0.23351111902675 0.19509346195237 127.600 > 117 118 Te 0.86766360549125 0.73351111902675 0.19509346195237 127.600 > 117 119 Te 0.86766360549125 0.23351111902675 0.69509346195237 127.600 > 117 120 Te 0.86766360549125 0.73351111902675 0.69509346195237 127.600 > 117 121 Te 0.36766360549125 0.01648888097325 0.05490653804763 127.600 > 121 122 Te 0.36766360549125 0.51648888097325 0.05490653804763 127.600 > 121 123 Te 0.36766360549125 0.01648888097325 0.55490653804763 127.600 > 121 124 Te 0.36766360549125 0.51648888097325 0.55490653804763 127.600 > 121 125 Te 0.13233639450875 0.48351111902675 0.30490653804763 127.600 > 125 126 Te 0.13233639450875 0.98351111902675 0.30490653804763 127.600 > 125 127 Te 0.13233639450875 0.48351111902675 0.80490653804763 127.600 > 125 128 Te 0.13233639450875 0.98351111902675 0.80490653804763 127.600 > 125 129 Te 0.36766360549125 0.23351111902675 0.05490653804763 127.600 > 129 130 Te 0.36766360549125 0.73351111902675 0.05490653804763 127.600 > 129 131 Te 0.36766360549125 0.23351111902675 0.55490653804763 127.600 > 129 132 Te 0.36766360549125 0.73351111902675 0.55490653804763 127.600 > 129 133 Te 0.13233639450875 0.26648888097325 0.30490653804763 127.600 > 133 134 Te 0.13233639450875 0.76648888097325 0.30490653804763 127.600 > 133 135 Te 0.13233639450875 0.26648888097325 0.80490653804763 127.600 > 133 136 Te 0.13233639450875 0.76648888097325 0.80490653804763 127.600 > 133 137 Te 0.63233639450875 0.48351111902675 0.44509346195237 127.600 > 137 138 Te 0.63233639450875 0.98351111902675 0.44509346195237 127.600 > 137 139 Te 0.63233639450875 0.48351111902675 0.94509346195237 127.600 > 137 140 Te 0.63233639450875 0.98351111902675 0.94509346195237 127.600 > 137 141 Te 0.86766360549125 0.01648888097325 0.19509346195237 127.600 > 141 142 Te 0.86766360549125 0.51648888097325 0.19509346195237 127.600 > 141 143 Te 0.86766360549125 0.01648888097325 0.69509346195237 127.600 > 141 144 Te 0.86766360549125 0.51648888097325 0.69509346195237 127.600 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6809597 0.0000000 0.0000000 0.0000000 7.0260269 0.0000000 0.0000000 0.0000000 7.8031237 -------------------------- Born effective charges -------------------------- 1 K 1.7819693 -0.0000000 -0.0005786 -0.0000000 1.3325126 0.0000000 -0.0238799 0.0000000 1.2697524 2 K 1.7819693 -0.0000000 0.0005786 -0.0000000 1.3325126 0.0000000 0.0238799 0.0000000 1.2697524 3 K 1.7819693 -0.0000000 0.0005786 -0.0000000 1.3325126 0.0000000 0.0238799 0.0000000 1.2697524 4 K 1.7819693 -0.0000000 -0.0005786 -0.0000000 1.3325126 0.0000000 -0.0238799 0.0000000 1.2697524 5 K 1.8030853 0.0381644 -0.1191645 -0.1099528 1.2684099 0.0684288 -0.1131371 -0.1411407 1.1054199 6 K 1.8030853 0.0381644 0.1191645 -0.1099528 1.2684099 -0.0684288 0.1131371 0.1411407 1.1054199 7 K 1.8030853 -0.0381644 -0.1191645 0.1099528 1.2684099 -0.0684288 -0.1131371 0.1411407 1.1054199 8 K 1.8030853 -0.0381644 0.1191645 0.1099528 1.2684099 0.0684288 0.1131371 -0.1411407 1.1054199 9 Cd 1.2013430 -0.2309601 -0.0715148 -0.3592610 2.1344488 0.3381679 -0.2780126 -0.0037131 2.2810404 10 Cd 1.1072475 -0.0000000 0.2407073 -0.0000000 2.2507714 0.0000000 0.7806323 0.0000000 2.5261652 11 Cd 1.2013430 0.2309601 0.0715148 0.3592610 2.1344488 0.3381679 0.2780126 -0.0037131 2.2810404 12 Cd 1.2013430 0.2309601 -0.0715148 0.3592610 2.1344488 -0.3381679 -0.2780126 0.0037131 2.2810404 13 Cd 1.2013430 0.2309601 -0.0715148 0.3592610 2.1344488 -0.3381679 -0.2780126 0.0037131 2.2810404 14 Cd 1.2013430 0.2309601 0.0715148 0.3592610 2.1344488 0.3381679 0.2780126 -0.0037131 2.2810404 15 Cd 1.2013430 -0.2309601 -0.0715148 -0.3592610 2.1344488 0.3381679 -0.2780126 -0.0037131 2.2810404 16 Cd 1.2013430 -0.2309601 0.0715148 -0.3592610 2.1344488 -0.3381679 0.2780126 0.0037131 2.2810404 17 Cd 1.1072475 -0.0000000 -0.2407073 -0.0000000 2.2507714 0.0000000 -0.7806323 0.0000000 2.5261652 18 Cd 1.1072475 -0.0000000 0.2407073 -0.0000000 2.2507714 0.0000000 0.7806323 0.0000000 2.5261652 19 Cd 1.1072475 -0.0000000 -0.2407073 -0.0000000 2.2507714 0.0000000 -0.7806323 0.0000000 2.5261652 20 Cd 1.2013430 -0.2309601 0.0715148 -0.3592610 2.1344488 -0.3381679 0.2780126 0.0037131 2.2810404 21 Te -2.2214612 -0.0000000 0.1294281 -0.0000000 -2.1532359 0.0000000 0.2100209 0.0000000 -2.3394978 22 Te -2.2214612 -0.0000000 -0.1294281 -0.0000000 -2.1532359 0.0000000 -0.2100209 0.0000000 -2.3394978 23 Te -2.2214612 -0.0000000 0.1294281 -0.0000000 -2.1532359 0.0000000 0.2100209 0.0000000 -2.3394978 24 Te -2.2214612 -0.0000000 -0.1294281 -0.0000000 -2.1532359 0.0000000 -0.2100209 0.0000000 -2.3394978 25 Te -1.6031962 -0.0000000 0.2864292 -0.0000000 -2.0077345 0.0000000 0.1565464 0.0000000 -2.7210333 26 Te -1.6031962 -0.0000000 -0.2864292 -0.0000000 -2.0077345 0.0000000 -0.1565464 0.0000000 -2.7210333 27 Te -1.6031962 -0.0000000 0.2864292 -0.0000000 -2.0077345 0.0000000 0.1565464 0.0000000 -2.7210333 28 Te -1.6031962 -0.0000000 -0.2864292 -0.0000000 -2.0077345 0.0000000 -0.1565464 0.0000000 -2.7210333 29 Te -1.6351654 -0.1686216 0.0047186 -0.0541069 -2.4798106 -0.3593320 -0.1039721 -0.1027410 -2.2014435 30 Te -1.6351654 -0.1686216 -0.0047186 -0.0541069 -2.4798106 0.3593320 0.1039721 0.1027410 -2.2014435 31 Te -1.6351654 0.1686216 0.0047186 0.0541069 -2.4798106 0.3593320 -0.1039721 0.1027410 -2.2014435 32 Te -1.6351654 0.1686216 -0.0047186 0.0541069 -2.4798106 -0.3593320 0.1039721 -0.1027410 -2.2014435 33 Te -1.6351654 -0.1686216 0.0047186 -0.0541069 -2.4798106 -0.3593320 -0.1039721 -0.1027410 -2.2014435 34 Te -1.6351654 -0.1686216 -0.0047186 -0.0541069 -2.4798106 0.3593320 0.1039721 0.1027410 -2.2014435 35 Te -1.6351654 0.1686216 0.0047186 0.0541069 -2.4798106 0.3593320 -0.1039721 0.1027410 -2.2014435 36 Te -1.6351654 0.1686216 -0.0047186 0.0541069 -2.4798106 -0.3593320 0.1039721 -0.1027410 -2.2014435 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 3 4 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: 0.39, Number of G-points: 303, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.700 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 0.792 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.107 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.212 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.595 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.821 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 5.057 ( 0.000 0.000 0.000) 0.000 5.083 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 13.323 0.000 0.000) 13.323 0.321 ( 13.697 0.000 0.000) 13.697 0.493 ( 20.316 0.000 0.000) 20.316 0.575 ( -10.352 0.000 0.000) 10.352 0.586 ( -9.181 0.000 0.000) 9.181 0.857 ( 5.158 0.000 0.000) 5.158 0.864 ( -11.116 0.000 0.000) 11.116 0.870 ( 6.448 0.000 0.000) 6.448 0.968 ( 2.558 0.000 0.000) 2.558 0.979 ( -4.973 0.000 0.000) 4.973 1.026 ( -6.440 0.000 0.000) 6.440 1.039 ( -3.174 0.000 0.000) 3.174 1.136 ( 3.126 0.000 0.000) 3.126 1.151 ( 1.927 0.000 0.000) 1.927 1.191 ( -1.707 0.000 0.000) 1.707 1.210 ( -1.893 0.000 0.000) 1.893 1.222 ( 2.373 0.000 0.000) 2.373 1.248 ( 2.564 0.000 0.000) 2.564 1.296 ( -3.911 0.000 0.000) 3.911 1.308 ( -2.572 0.000 0.000) 2.572 1.318 ( 5.103 0.000 0.000) 5.103 1.350 ( 3.245 0.000 0.000) 3.245 1.383 ( -0.415 0.000 0.000) 0.415 1.406 ( 0.310 0.000 0.000) 0.310 1.428 ( -3.814 0.000 0.000) 3.814 1.468 ( -3.571 0.000 0.000) 3.571 1.509 ( 1.275 0.000 0.000) 1.275 1.527 ( -0.597 0.000 0.000) 0.597 1.585 ( 1.547 0.000 0.000) 1.547 1.593 ( 1.800 0.000 0.000) 1.800 1.672 ( 3.086 0.000 0.000) 3.086 1.719 ( 0.296 0.000 0.000) 0.296 1.752 ( -2.409 0.000 0.000) 2.409 1.767 ( -3.575 0.000 0.000) 3.575 1.838 ( -0.407 0.000 0.000) 0.407 1.851 ( 0.682 0.000 0.000) 0.682 1.854 ( 0.210 0.000 0.000) 0.210 1.874 ( -4.063 0.000 0.000) 4.063 1.942 ( 2.019 0.000 0.000) 2.019 1.978 ( -0.864 0.000 0.000) 0.864 2.042 ( -0.369 0.000 0.000) 0.369 2.043 ( -0.639 0.000 0.000) 0.639 2.327 ( 4.254 0.000 0.000) 4.254 2.361 ( 2.079 0.000 0.000) 2.079 2.393 ( -1.728 0.000 0.000) 1.728 2.436 ( -4.485 0.000 0.000) 4.485 2.510 ( 1.840 0.000 0.000) 1.840 2.554 ( -2.069 0.000 0.000) 2.069 2.721 ( 1.470 0.000 0.000) 1.470 2.740 ( 1.369 0.000 0.000) 1.369 2.745 ( 0.946 0.000 0.000) 0.946 2.748 ( 1.158 0.000 0.000) 1.158 2.755 ( 0.426 0.000 0.000) 0.426 2.766 ( 2.068 0.000 0.000) 2.068 2.767 ( 1.004 0.000 0.000) 1.004 2.776 ( 0.256 0.000 0.000) 0.256 2.941 ( 1.262 0.000 0.000) 1.262 2.945 ( 2.579 0.000 0.000) 2.579 2.949 ( 0.947 0.000 0.000) 0.947 2.969 ( -1.155 0.000 0.000) 1.155 2.997 ( -0.002 0.000 0.000) 0.002 3.020 ( -0.993 0.000 0.000) 0.993 3.028 ( 0.131 0.000 0.000) 0.131 3.032 ( -0.030 0.000 0.000) 0.030 3.051 ( -1.419 0.000 0.000) 1.419 3.091 ( -2.744 0.000 0.000) 2.744 3.177 ( 1.310 0.000 0.000) 1.310 3.202 ( -0.466 0.000 0.000) 0.466 3.211 ( -1.007 0.000 0.000) 1.007 3.215 ( -2.318 0.000 0.000) 2.318 3.247 ( 1.185 0.000 0.000) 1.185 3.296 ( -0.437 0.000 0.000) 0.437 3.300 ( 2.185 0.000 0.000) 2.185 3.324 ( -1.556 0.000 0.000) 1.556 3.359 ( -2.355 0.000 0.000) 2.355 3.370 ( -2.723 0.000 0.000) 2.723 3.469 ( 1.476 0.000 0.000) 1.476 3.496 ( 2.714 0.000 0.000) 2.714 3.501 ( -0.665 0.000 0.000) 0.665 3.554 ( 0.608 0.000 0.000) 0.608 3.554 ( -2.278 0.000 0.000) 2.278 3.591 ( -1.413 0.000 0.000) 1.413 3.673 ( 0.221 0.000 0.000) 0.221 3.674 ( 0.125 0.000 0.000) 0.125 3.762 ( 5.665 0.000 0.000) 5.665 3.824 ( 2.872 0.000 0.000) 2.872 3.868 ( -3.858 0.000 0.000) 3.858 3.870 ( 2.297 0.000 0.000) 2.297 3.901 ( -3.115 0.000 0.000) 3.115 3.909 ( -0.499 0.000 0.000) 0.499 4.002 ( 2.744 0.000 0.000) 2.744 4.075 ( -2.103 0.000 0.000) 2.103 4.125 ( -0.696 0.000 0.000) 0.696 4.134 ( -0.713 0.000 0.000) 0.713 4.196 ( 0.567 0.000 0.000) 0.567 4.209 ( -0.510 0.000 0.000) 0.510 4.600 ( 0.481 0.000 0.000) 0.481 4.614 ( -0.629 0.000 0.000) 0.629 4.741 ( 0.770 0.000 0.000) 0.770 4.760 ( -0.801 0.000 0.000) 0.801 4.807 ( 1.953 0.000 0.000) 1.953 4.849 ( -1.567 0.000 0.000) 1.567 4.908 ( 0.162 0.000 0.000) 0.162 4.912 ( -0.180 0.000 0.000) 0.180 5.065 ( 0.588 0.000 0.000) 0.588 5.077 ( 0.228 0.000 0.000) 0.228 5.077 ( -0.482 0.000 0.000) 0.482 5.083 ( -0.262 0.000 0.000) 0.262 ======================= Grid point 3 (3/24) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 0.000 14.224 0.000) 14.224 0.364 ( 0.000 15.994 0.000) 15.994 0.499 ( 0.000 20.630 0.000) 20.630 0.722 ( 0.000 2.249 0.000) 2.249 0.723 ( 0.000 -0.804 0.000) 0.804 0.810 ( 0.000 -7.178 0.000) 7.178 0.821 ( 0.000 0.116 0.000) 0.116 0.878 ( 0.000 0.535 0.000) 0.535 0.906 ( 0.000 7.394 0.000) 7.394 0.964 ( 0.000 -9.034 0.000) 9.034 0.992 ( 0.000 -6.620 0.000) 6.620 1.018 ( 0.000 -3.205 0.000) 3.205 1.100 ( 0.000 -2.453 0.000) 2.453 1.103 ( 0.000 -6.023 0.000) 6.023 1.151 ( 0.000 -7.271 0.000) 7.271 1.185 ( 0.000 6.352 0.000) 6.352 1.229 ( 0.000 2.841 0.000) 2.841 1.253 ( 0.000 1.881 0.000) 1.881 1.256 ( 0.000 -6.735 0.000) 6.735 1.277 ( 0.000 -1.867 0.000) 1.867 1.373 ( 0.000 -0.083 0.000) 0.083 1.375 ( 0.000 -1.302 0.000) 1.302 1.415 ( 0.000 -2.154 0.000) 2.154 1.424 ( 0.000 -6.826 0.000) 6.826 1.438 ( 0.000 12.689 0.000) 12.689 1.458 ( 0.000 6.894 0.000) 6.894 1.584 ( 0.000 3.559 0.000) 3.559 1.615 ( 0.000 6.289 0.000) 6.289 1.616 ( 0.000 6.581 0.000) 6.581 1.640 ( 0.000 3.497 0.000) 3.497 1.677 ( 0.000 -0.888 0.000) 0.888 1.707 ( 0.000 -2.932 0.000) 2.932 1.730 ( 0.000 -0.737 0.000) 0.737 1.788 ( 0.000 -3.282 0.000) 3.282 1.849 ( 0.000 -1.023 0.000) 1.023 1.852 ( 0.000 0.493 0.000) 0.493 1.856 ( 0.000 -2.233 0.000) 2.233 1.858 ( 0.000 0.498 0.000) 0.498 1.931 ( 0.000 -2.380 0.000) 2.380 1.938 ( 0.000 -1.873 0.000) 1.873 2.076 ( 0.000 1.731 0.000) 1.731 2.102 ( 0.000 4.919 0.000) 4.919 2.237 ( 0.000 -2.079 0.000) 2.079 2.308 ( 0.000 -2.283 0.000) 2.283 2.405 ( 0.000 1.295 0.000) 1.295 2.504 ( 0.000 -0.565 0.000) 0.565 2.507 ( 0.000 1.576 0.000) 1.576 2.508 ( 0.000 -6.601 0.000) 6.601 2.595 ( 0.000 -4.011 0.000) 4.011 2.616 ( 0.000 2.965 0.000) 2.965 2.636 ( 0.000 -3.784 0.000) 3.784 2.665 ( 0.000 -5.763 0.000) 5.763 2.669 ( 0.000 -3.645 0.000) 3.645 2.714 ( 0.000 -2.095 0.000) 2.095 2.772 ( 0.000 -0.491 0.000) 0.491 2.793 ( 0.000 -1.488 0.000) 1.488 2.892 ( 0.000 2.788 0.000) 2.788 2.943 ( 0.000 -0.068 0.000) 0.068 2.976 ( 0.000 0.192 0.000) 0.192 3.005 ( 0.000 2.686 0.000) 2.686 3.008 ( 0.000 2.079 0.000) 2.079 3.014 ( 0.000 0.219 0.000) 0.219 3.016 ( 0.000 -1.385 0.000) 1.385 3.038 ( 0.000 0.033 0.000) 0.033 3.056 ( 0.000 2.102 0.000) 2.102 3.137 ( 0.000 -0.906 0.000) 0.906 3.151 ( 0.000 3.249 0.000) 3.249 3.162 ( 0.000 -0.685 0.000) 0.685 3.243 ( 0.000 2.959 0.000) 2.959 3.266 ( 0.000 -1.726 0.000) 1.726 3.281 ( 0.000 1.069 0.000) 1.069 3.288 ( 0.000 4.289 0.000) 4.289 3.345 ( 0.000 -4.840 0.000) 4.840 3.347 ( 0.000 2.157 0.000) 2.157 3.395 ( 0.000 0.908 0.000) 0.908 3.424 ( 0.000 1.711 0.000) 1.711 3.428 ( 0.000 -1.870 0.000) 1.870 3.482 ( 0.000 0.317 0.000) 0.317 3.524 ( 0.000 -1.181 0.000) 1.181 3.581 ( 0.000 -0.528 0.000) 0.528 3.616 ( 0.000 0.175 0.000) 0.175 3.645 ( 0.000 0.236 0.000) 0.236 3.683 ( 0.000 1.330 0.000) 1.330 3.691 ( 0.000 1.092 0.000) 1.092 3.723 ( 0.000 1.654 0.000) 1.654 3.763 ( 0.000 -2.077 0.000) 2.077 3.852 ( 0.000 -1.287 0.000) 1.287 3.861 ( 0.000 -3.382 0.000) 3.382 3.925 ( 0.000 1.417 0.000) 1.417 3.954 ( 0.000 -1.460 0.000) 1.460 4.096 ( 0.000 0.892 0.000) 0.892 4.123 ( 0.000 2.499 0.000) 2.499 4.151 ( 0.000 0.765 0.000) 0.765 4.172 ( 0.000 1.609 0.000) 1.609 4.203 ( 0.000 -1.026 0.000) 1.026 4.327 ( 0.000 -2.180 0.000) 2.180 4.607 ( 0.000 1.102 0.000) 1.102 4.638 ( 0.000 1.395 0.000) 1.395 4.693 ( 0.000 -2.497 0.000) 2.497 4.736 ( 0.000 -2.456 0.000) 2.456 4.849 ( 0.000 0.981 0.000) 0.981 4.855 ( 0.000 1.839 0.000) 1.839 4.900 ( 0.000 2.753 0.000) 2.753 4.945 ( 0.000 2.898 0.000) 2.898 4.990 ( 0.000 -0.176 0.000) 0.176 5.041 ( 0.000 -1.387 0.000) 1.387 5.052 ( 0.000 -2.687 0.000) 2.687 5.066 ( 0.000 -1.784 0.000) 1.784 ======================= Grid point 4 (4/24) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 7.184 7.311 0.000) 10.250 0.470 ( 7.341 10.822 0.000) 13.077 0.586 ( -8.963 1.117 0.000) 9.033 0.654 ( -4.331 5.925 0.000) 7.339 0.688 ( 8.420 10.604 0.000) 13.540 0.787 ( -0.805 -8.119 0.000) 8.159 0.819 ( 1.330 -3.651 0.000) 3.886 0.898 ( -2.256 2.304 0.000) 3.224 0.958 ( 3.248 5.229 0.000) 6.156 0.991 ( -0.592 0.379 0.000) 0.703 0.994 ( 1.882 -6.542 0.000) 6.807 1.013 ( 0.063 -4.862 0.000) 4.862 1.089 ( -0.249 -2.633 0.000) 2.645 1.103 ( -0.147 -3.716 0.000) 3.719 1.126 ( -2.050 -5.980 0.000) 6.322 1.136 ( -3.222 3.516 0.000) 4.769 1.247 ( 1.450 1.999 0.000) 2.469 1.265 ( 0.870 -3.930 0.000) 4.026 1.267 ( 1.290 1.738 0.000) 2.164 1.284 ( 0.151 -1.622 0.000) 1.629 1.344 ( -1.420 -0.983 0.000) 1.727 1.360 ( -1.170 -2.327 0.000) 2.604 1.380 ( -1.873 -2.064 0.000) 2.787 1.386 ( -2.172 -3.244 0.000) 3.904 1.480 ( 2.745 5.555 0.000) 6.196 1.484 ( 1.931 6.808 0.000) 7.076 1.550 ( -3.654 5.176 0.000) 6.336 1.555 ( -2.930 4.831 0.000) 5.650 1.626 ( 1.429 3.391 0.000) 3.679 1.642 ( -0.065 3.525 0.000) 3.526 1.705 ( 0.410 -1.775 0.000) 1.821 1.717 ( -0.403 -0.276 0.000) 0.488 1.757 ( 3.065 0.773 0.000) 3.160 1.799 ( 0.975 -4.037 0.000) 4.153 1.826 ( -1.710 -0.167 0.000) 1.718 1.836 ( -0.854 -0.978 0.000) 1.298 1.851 ( 0.622 0.929 0.000) 1.118 1.890 ( -2.324 1.121 0.000) 2.580 1.899 ( 1.745 -2.413 0.000) 2.978 1.934 ( -1.143 -3.047 0.000) 3.254 2.071 ( 0.232 3.136 0.000) 3.144 2.089 ( -0.998 4.780 0.000) 4.883 2.290 ( 3.261 -3.314 0.000) 4.649 2.326 ( 0.290 -3.432 0.000) 3.444 2.406 ( 0.338 1.277 0.000) 1.320 2.445 ( -3.220 0.817 0.000) 3.322 2.507 ( 1.115 -2.308 0.000) 2.563 2.550 ( -2.566 -1.740 0.000) 3.100 2.580 ( 4.578 -2.517 0.000) 5.224 2.650 ( 0.048 -1.753 0.000) 1.753 2.661 ( 0.335 -3.509 0.000) 3.525 2.684 ( -0.785 -2.975 0.000) 3.077 2.722 ( 3.094 -4.559 0.000) 5.509 2.736 ( 3.888 -4.930 0.000) 6.278 2.780 ( -0.405 -4.734 0.000) 4.751 2.809 ( -0.713 -4.485 0.000) 4.541 2.928 ( 2.922 3.557 0.000) 4.603 2.948 ( 0.147 1.803 0.000) 1.809 2.953 ( -0.648 0.411 0.000) 0.768 2.992 ( 0.147 -0.111 0.000) 0.184 2.993 ( 0.074 2.226 0.000) 2.227 3.006 ( -2.403 1.670 0.000) 2.926 3.023 ( 0.156 -1.073 0.000) 1.084 3.028 ( 0.110 -1.010 0.000) 1.016 3.086 ( 0.768 1.195 0.000) 1.420 3.096 ( -1.739 2.404 0.000) 2.967 3.143 ( 2.085 -0.716 0.000) 2.204 3.204 ( -0.702 0.053 0.000) 0.704 3.255 ( 1.634 2.852 0.000) 3.287 3.281 ( 0.753 0.767 0.000) 1.074 3.292 ( -0.317 0.772 0.000) 0.834 3.308 ( 0.572 3.949 0.000) 3.990 3.326 ( -2.367 2.549 0.000) 3.479 3.338 ( 0.797 1.589 0.000) 1.778 3.344 ( -0.768 -3.125 0.000) 3.218 3.386 ( -2.382 2.680 0.000) 3.586 3.476 ( 2.237 -1.892 0.000) 2.930 3.495 ( 0.655 -0.728 0.000) 0.980 3.501 ( -1.576 -0.684 0.000) 1.718 3.550 ( -2.574 -0.803 0.000) 2.696 3.588 ( 1.105 2.849 0.000) 3.056 3.650 ( -3.355 3.441 0.000) 4.806 3.683 ( 0.713 0.786 0.000) 1.061 3.700 ( -1.068 2.028 0.000) 2.291 3.740 ( 3.974 -1.980 0.000) 4.440 3.785 ( 1.652 -2.592 0.000) 3.073 3.811 ( -2.030 -2.514 0.000) 3.231 3.833 ( -2.728 -2.461 0.000) 3.674 3.950 ( 2.647 2.851 0.000) 3.891 4.012 ( 4.381 0.510 0.000) 4.411 4.044 ( -5.647 6.268 0.000) 8.437 4.096 ( -1.024 1.174 0.000) 1.558 4.143 ( -0.646 0.764 0.000) 1.000 4.150 ( -2.193 0.973 0.000) 2.399 4.197 ( -0.533 -1.093 0.000) 1.216 4.197 ( -2.381 0.120 0.000) 2.384 4.613 ( 0.560 1.161 0.000) 1.289 4.629 ( -0.712 1.320 0.000) 1.499 4.705 ( 0.844 -2.557 0.000) 2.693 4.725 ( -0.841 -2.508 0.000) 2.645 4.841 ( 1.672 2.724 0.000) 3.196 4.881 ( -1.556 2.762 0.000) 3.170 4.933 ( 1.339 1.318 0.000) 1.879 4.944 ( -0.117 2.693 0.000) 2.696 5.015 ( 1.709 -3.353 0.000) 3.764 5.043 ( -0.801 -3.088 0.000) 3.190 5.047 ( 0.535 -1.492 0.000) 1.585 5.060 ( -0.490 -1.712 0.000) 1.781 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.000 -10.936 0.000) 10.936 0.609 ( 0.000 10.936 0.000) 10.936 0.676 ( 0.000 -8.774 0.000) 8.774 0.676 ( 0.000 8.774 0.000) 8.774 0.731 ( 0.000 -6.614 0.000) 6.614 0.731 ( 0.000 6.614 0.000) 6.614 0.849 ( 0.000 -5.781 0.000) 5.781 0.849 ( 0.000 5.781 0.000) 5.781 0.923 ( 0.000 -13.537 0.000) 13.537 0.923 ( 0.000 13.537 0.000) 13.537 0.950 ( 0.000 -3.700 0.000) 3.700 0.950 ( 0.000 3.700 0.000) 3.700 1.019 ( 0.000 -1.638 0.000) 1.638 1.019 ( 0.000 1.638 0.000) 1.638 1.192 ( 0.000 -8.257 0.000) 8.257 1.192 ( 0.000 8.257 0.000) 8.257 1.200 ( 0.000 -2.870 0.000) 2.870 1.200 ( 0.000 2.870 0.000) 2.870 1.281 ( 0.000 -0.168 0.000) 0.168 1.281 ( 0.000 0.168 0.000) 0.168 1.328 ( 0.000 -2.038 0.000) 2.038 1.328 ( 0.000 2.038 0.000) 2.038 1.378 ( 0.000 -1.077 0.000) 1.077 1.378 ( 0.000 1.077 0.000) 1.077 1.608 ( 0.000 -5.560 0.000) 5.560 1.608 ( 0.000 5.560 0.000) 5.560 1.666 ( 0.000 -1.399 0.000) 1.399 1.666 ( 0.000 1.399 0.000) 1.399 1.666 ( 0.000 -3.656 0.000) 3.656 1.666 ( 0.000 3.656 0.000) 3.656 1.700 ( 0.000 -3.667 0.000) 3.667 1.700 ( 0.000 3.667 0.000) 3.667 1.745 ( 0.000 -2.291 0.000) 2.291 1.745 ( 0.000 2.291 0.000) 2.291 1.760 ( 0.000 -5.932 0.000) 5.932 1.760 ( 0.000 5.932 0.000) 5.932 1.869 ( 0.000 -0.013 0.000) 0.013 1.869 ( 0.000 0.013 0.000) 0.013 1.908 ( 0.000 -0.041 0.000) 0.041 1.908 ( 0.000 0.041 0.000) 0.041 2.153 ( 0.000 -4.812 0.000) 4.812 2.153 ( 0.000 4.812 0.000) 4.812 2.223 ( 0.000 -5.182 0.000) 5.182 2.223 ( 0.000 5.182 0.000) 5.182 2.425 ( 0.000 -1.024 0.000) 1.024 2.425 ( 0.000 1.024 0.000) 1.024 2.520 ( 0.000 -2.519 0.000) 2.519 2.520 ( 0.000 2.519 0.000) 2.519 2.551 ( 0.000 -3.260 0.000) 3.260 2.551 ( 0.000 3.260 0.000) 3.260 2.601 ( 0.000 -1.040 0.000) 1.040 2.601 ( 0.000 1.040 0.000) 1.040 2.706 ( 0.000 -4.573 0.000) 4.573 2.706 ( 0.000 4.573 0.000) 4.573 2.739 ( 0.000 -2.577 0.000) 2.577 2.739 ( 0.000 2.577 0.000) 2.577 2.962 ( 0.000 -2.189 0.000) 2.189 2.962 ( 0.000 2.189 0.000) 2.189 2.968 ( 0.000 -2.816 0.000) 2.816 2.968 ( 0.000 2.816 0.000) 2.816 3.007 ( 0.000 -0.725 0.000) 0.725 3.007 ( 0.000 0.725 0.000) 0.725 3.033 ( 0.000 -0.407 0.000) 0.407 3.033 ( 0.000 0.407 0.000) 0.407 3.119 ( 0.000 -2.321 0.000) 2.321 3.119 ( 0.000 2.321 0.000) 2.321 3.176 ( 0.000 -0.972 0.000) 0.972 3.176 ( 0.000 0.972 0.000) 0.972 3.242 ( 0.000 -0.349 0.000) 0.349 3.242 ( 0.000 0.349 0.000) 0.349 3.321 ( 0.000 -2.285 0.000) 2.285 3.321 ( 0.000 2.285 0.000) 2.285 3.373 ( 0.000 -3.054 0.000) 3.054 3.373 ( 0.000 3.054 0.000) 3.054 3.381 ( 0.000 -4.847 0.000) 4.847 3.381 ( 0.000 4.847 0.000) 4.847 3.461 ( 0.000 -2.595 0.000) 2.595 3.461 ( 0.000 2.595 0.000) 2.595 3.547 ( 0.000 -2.300 0.000) 2.300 3.547 ( 0.000 2.300 0.000) 2.300 3.633 ( 0.000 -1.224 0.000) 1.224 3.633 ( 0.000 1.224 0.000) 1.224 3.718 ( 0.000 -1.724 0.000) 1.724 3.718 ( 0.000 1.724 0.000) 1.724 3.724 ( 0.000 -1.861 0.000) 1.861 3.724 ( 0.000 1.861 0.000) 1.861 3.824 ( 0.000 -0.590 0.000) 0.590 3.824 ( 0.000 0.590 0.000) 0.590 3.941 ( 0.000 -0.095 0.000) 0.095 3.941 ( 0.000 0.095 0.000) 0.095 4.119 ( 0.000 -1.108 0.000) 1.108 4.119 ( 0.000 1.108 0.000) 1.108 4.175 ( 0.000 -1.325 0.000) 1.325 4.175 ( 0.000 1.325 0.000) 1.325 4.257 ( 0.000 -4.057 0.000) 4.057 4.257 ( 0.000 4.057 0.000) 4.057 4.642 ( 0.000 -2.008 0.000) 2.008 4.642 ( 0.000 2.008 0.000) 2.008 4.680 ( 0.000 -2.349 0.000) 2.349 4.680 ( 0.000 2.349 0.000) 2.349 4.870 ( 0.000 -0.540 0.000) 0.540 4.870 ( 0.000 0.540 0.000) 0.540 4.976 ( 0.000 -3.814 0.000) 3.814 4.976 ( 0.000 3.814 0.000) 3.814 5.005 ( 0.000 -1.528 0.000) 1.528 5.005 ( 0.000 1.528 0.000) 1.528 5.012 ( 0.000 -2.896 0.000) 2.896 5.012 ( 0.000 2.896 0.000) 2.896 ======================= Grid point 8 (6/24) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.611 -10.544 0.000) 10.562 0.581 ( -0.611 10.544 0.000) 10.562 0.626 ( -4.010 -5.010 0.000) 6.417 0.626 ( -4.010 5.010 0.000) 6.417 0.755 ( 3.272 -11.576 0.000) 12.029 0.755 ( 3.272 11.576 0.000) 12.029 0.829 ( -2.389 -7.966 0.000) 8.316 0.829 ( -2.389 7.966 0.000) 8.316 0.978 ( 2.596 -7.771 0.000) 8.193 0.978 ( 2.596 7.771 0.000) 8.193 0.988 ( 1.589 -3.362 0.000) 3.719 0.988 ( 1.589 3.362 0.000) 3.719 1.045 ( 3.397 -3.448 0.000) 4.840 1.045 ( 3.397 3.448 0.000) 4.840 1.143 ( -4.084 -5.521 0.000) 6.868 1.143 ( -4.084 5.521 0.000) 6.868 1.223 ( 1.912 -2.210 0.000) 2.922 1.223 ( 1.912 2.210 0.000) 2.922 1.274 ( -1.812 -1.234 0.000) 2.193 1.274 ( -1.812 1.234 0.000) 2.193 1.322 ( 0.832 -2.406 0.000) 2.546 1.322 ( 0.832 2.406 0.000) 2.546 1.356 ( -1.595 -0.603 0.000) 1.705 1.356 ( -1.595 0.603 0.000) 1.705 1.621 ( 0.733 -3.739 0.000) 3.810 1.621 ( 0.733 3.739 0.000) 3.810 1.642 ( -1.432 -1.039 0.000) 1.769 1.642 ( -1.432 1.039 0.000) 1.769 1.669 ( 0.592 -3.297 0.000) 3.350 1.669 ( 0.592 3.297 0.000) 3.350 1.689 ( -0.811 -1.683 0.000) 1.868 1.689 ( -0.811 1.683 0.000) 1.868 1.745 ( 0.101 -3.538 0.000) 3.540 1.745 ( 0.101 3.538 0.000) 3.540 1.754 ( -0.508 -4.884 0.000) 4.910 1.754 ( -0.508 4.884 0.000) 4.910 1.879 ( 0.929 -0.482 0.000) 1.046 1.879 ( 0.929 0.482 0.000) 1.046 1.902 ( -0.797 -0.125 0.000) 0.807 1.902 ( -0.797 0.125 0.000) 0.807 2.183 ( 2.230 -5.973 0.000) 6.376 2.183 ( 2.230 5.973 0.000) 6.376 2.220 ( -0.701 -5.935 0.000) 5.976 2.220 ( -0.701 5.935 0.000) 5.976 2.438 ( 1.049 -2.051 0.000) 2.304 2.438 ( 1.049 2.051 0.000) 2.304 2.480 ( -2.615 -2.702 0.000) 3.760 2.480 ( -2.615 2.702 0.000) 3.760 2.605 ( 4.132 -3.505 0.000) 5.418 2.605 ( 4.132 3.505 0.000) 5.418 2.631 ( 2.137 -1.994 0.000) 2.922 2.631 ( 2.137 1.994 0.000) 2.922 2.703 ( -1.443 -4.311 0.000) 4.546 2.703 ( -1.443 4.311 0.000) 4.546 2.708 ( -2.378 -2.941 0.000) 3.783 2.708 ( -2.378 2.941 0.000) 3.783 2.979 ( 0.317 -1.587 0.000) 1.619 2.979 ( 0.317 1.587 0.000) 1.619 2.979 ( -0.200 -0.945 0.000) 0.966 2.979 ( -0.200 0.945 0.000) 0.966 2.987 ( 1.144 -1.826 0.000) 2.155 2.987 ( 1.144 1.826 0.000) 2.155 3.018 ( -1.050 -0.556 0.000) 1.188 3.018 ( -1.050 0.556 0.000) 1.188 3.130 ( 1.115 -1.564 0.000) 1.921 3.130 ( 1.115 1.564 0.000) 1.921 3.169 ( -1.491 -3.188 0.000) 3.520 3.169 ( -1.491 3.188 0.000) 3.520 3.270 ( 2.130 -1.496 0.000) 2.603 3.270 ( 2.130 1.496 0.000) 2.603 3.307 ( -1.004 -1.086 0.000) 1.479 3.307 ( -1.004 1.086 0.000) 1.479 3.383 ( 0.347 -4.007 0.000) 4.022 3.383 ( 0.347 4.007 0.000) 4.022 3.393 ( 0.393 -1.858 0.000) 1.899 3.393 ( 0.393 1.858 0.000) 1.899 3.456 ( 0.971 -2.280 0.000) 2.478 3.456 ( 0.971 2.280 0.000) 2.478 3.511 ( -2.762 -2.305 0.000) 3.597 3.511 ( -2.762 2.305 0.000) 3.597 3.660 ( 2.512 -3.222 0.000) 4.086 3.660 ( 2.512 3.222 0.000) 4.086 3.712 ( -1.336 -2.021 0.000) 2.423 3.712 ( -1.336 2.021 0.000) 2.423 3.732 ( 1.393 -1.932 0.000) 2.382 3.732 ( 1.393 1.932 0.000) 2.382 3.786 ( -3.031 -1.368 0.000) 3.325 3.786 ( -3.031 1.368 0.000) 3.325 4.004 ( 4.989 -1.509 0.000) 5.212 4.004 ( 4.989 1.509 0.000) 5.212 4.113 ( -2.138 -0.338 0.000) 2.165 4.113 ( -2.138 0.338 0.000) 2.165 4.167 ( -0.647 -1.372 0.000) 1.517 4.167 ( -0.647 1.372 0.000) 1.517 4.177 ( -3.783 -1.986 0.000) 4.272 4.177 ( -3.783 1.986 0.000) 4.272 4.651 ( 0.726 -2.168 0.000) 2.286 4.651 ( 0.726 2.168 0.000) 2.286 4.670 ( -0.845 -2.311 0.000) 2.460 4.670 ( -0.845 2.311 0.000) 2.460 4.909 ( 2.616 -3.128 0.000) 4.078 4.909 ( 2.616 3.128 0.000) 4.078 4.959 ( -1.591 -3.814 0.000) 4.133 4.959 ( -1.591 3.814 0.000) 4.133 5.006 ( 0.138 -1.911 0.000) 1.916 5.006 ( 0.138 1.911 0.000) 1.916 5.010 ( -0.183 -2.603 0.000) 2.609 5.010 ( -0.183 2.603 0.000) 2.609 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 0.000 0.000 12.283) 12.283 0.316 ( 0.000 0.000 15.490) 15.490 0.496 ( 0.000 0.000 22.488) 22.488 0.744 ( 0.000 0.000 2.831) 2.831 0.765 ( 0.000 0.000 6.398) 6.398 0.789 ( 0.000 0.000 0.372) 0.372 0.859 ( 0.000 0.000 6.196) 6.196 0.871 ( 0.000 0.000 -7.634) 7.634 0.964 ( 0.000 0.000 2.066) 2.066 0.985 ( 0.000 0.000 -7.483) 7.483 1.046 ( 0.000 0.000 -1.198) 1.198 1.092 ( 0.000 0.000 -2.123) 2.123 1.106 ( 0.000 0.000 -4.950) 4.950 1.107 ( 0.000 0.000 1.923) 1.923 1.133 ( 0.000 0.000 -4.243) 4.243 1.133 ( 0.000 0.000 -2.860) 2.860 1.158 ( 0.000 0.000 -2.827) 2.827 1.219 ( 0.000 0.000 0.119) 0.119 1.284 ( 0.000 0.000 -1.559) 1.559 1.307 ( 0.000 0.000 -0.846) 0.846 1.358 ( 0.000 0.000 -0.310) 0.310 1.387 ( 0.000 0.000 5.913) 5.913 1.404 ( 0.000 0.000 0.136) 0.136 1.417 ( 0.000 0.000 3.568) 3.568 1.429 ( 0.000 0.000 -2.855) 2.855 1.466 ( 0.000 0.000 -6.824) 6.824 1.482 ( 0.000 0.000 -0.789) 0.789 1.514 ( 0.000 0.000 -3.208) 3.208 1.557 ( 0.000 0.000 4.939) 4.939 1.610 ( 0.000 0.000 3.148) 3.148 1.668 ( 0.000 0.000 0.350) 0.350 1.705 ( 0.000 0.000 -2.035) 2.035 1.799 ( 0.000 0.000 -6.146) 6.146 1.802 ( 0.000 0.000 1.263) 1.263 1.835 ( 0.000 0.000 -2.522) 2.522 1.841 ( 0.000 0.000 -6.456) 6.456 1.841 ( 0.000 0.000 0.672) 0.672 1.853 ( 0.000 0.000 0.017) 0.017 1.893 ( 0.000 0.000 0.211) 0.211 1.963 ( 0.000 0.000 0.878) 0.878 2.075 ( 0.000 0.000 1.452) 1.452 2.110 ( 0.000 0.000 2.714) 2.714 2.254 ( 0.000 0.000 -4.069) 4.069 2.352 ( 0.000 0.000 1.197) 1.197 2.383 ( 0.000 0.000 3.915) 3.915 2.419 ( 0.000 0.000 -4.731) 4.731 2.497 ( 0.000 0.000 -1.548) 1.548 2.546 ( 0.000 0.000 -3.185) 3.185 2.596 ( 0.000 0.000 -2.262) 2.262 2.675 ( 0.000 0.000 -4.238) 4.238 2.698 ( 0.000 0.000 0.822) 0.822 2.724 ( 0.000 0.000 0.735) 0.735 2.742 ( 0.000 0.000 3.133) 3.133 2.758 ( 0.000 0.000 0.143) 0.143 2.814 ( 0.000 0.000 3.506) 3.506 2.836 ( 0.000 0.000 -5.045) 5.045 2.836 ( 0.000 0.000 0.128) 0.128 2.905 ( 0.000 0.000 -1.187) 1.187 2.930 ( 0.000 0.000 1.426) 1.426 2.958 ( 0.000 0.000 -1.417) 1.417 3.008 ( 0.000 0.000 3.699) 3.699 3.031 ( 0.000 0.000 -3.566) 3.566 3.067 ( 0.000 0.000 1.545) 1.545 3.071 ( 0.000 0.000 4.267) 4.267 3.074 ( 0.000 0.000 1.816) 1.816 3.101 ( 0.000 0.000 4.962) 4.962 3.163 ( 0.000 0.000 0.203) 0.203 3.189 ( 0.000 0.000 -2.463) 2.463 3.213 ( 0.000 0.000 0.544) 0.544 3.220 ( 0.000 0.000 2.409) 2.409 3.233 ( 0.000 0.000 0.069) 0.069 3.263 ( 0.000 0.000 -0.377) 0.377 3.348 ( 0.000 0.000 -5.719) 5.719 3.358 ( 0.000 0.000 0.894) 0.894 3.400 ( 0.000 0.000 -0.015) 0.015 3.411 ( 0.000 0.000 2.211) 2.211 3.435 ( 0.000 0.000 0.874) 0.874 3.493 ( 0.000 0.000 0.479) 0.479 3.499 ( 0.000 0.000 4.259) 4.259 3.601 ( 0.000 0.000 -0.002) 0.002 3.612 ( 0.000 0.000 2.599) 2.599 3.635 ( 0.000 0.000 1.287) 1.287 3.657 ( 0.000 0.000 1.195) 1.195 3.667 ( 0.000 0.000 -0.034) 0.034 3.672 ( 0.000 0.000 -1.249) 1.249 3.701 ( 0.000 0.000 0.493) 0.493 3.801 ( 0.000 0.000 0.893) 0.893 3.884 ( 0.000 0.000 -2.868) 2.868 3.916 ( 0.000 0.000 0.783) 0.783 3.927 ( 0.000 0.000 -3.802) 3.802 3.937 ( 0.000 0.000 -0.011) 0.011 4.022 ( 0.000 0.000 -3.712) 3.712 4.116 ( 0.000 0.000 2.026) 2.026 4.144 ( 0.000 0.000 -1.891) 1.891 4.230 ( 0.000 0.000 0.872) 0.872 4.249 ( 0.000 0.000 -2.489) 2.489 4.686 ( 0.000 0.000 7.916) 7.916 4.741 ( 0.000 0.000 1.044) 1.044 4.786 ( 0.000 0.000 -2.834) 2.834 4.788 ( 0.000 0.000 0.698) 0.698 4.801 ( 0.000 0.000 2.586) 2.586 4.869 ( 0.000 0.000 0.160) 0.160 4.891 ( 0.000 0.000 -2.357) 2.357 5.015 ( 0.000 0.000 1.722) 1.722 5.020 ( 0.000 0.000 -3.613) 3.613 5.048 ( 0.000 0.000 -3.326) 3.326 5.076 ( 0.000 0.000 0.014) 0.014 5.109 ( 0.000 0.000 0.488) 0.488 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 9.792 0.000 5.690) 11.326 0.434 ( 8.898 0.000 10.674) 13.896 0.608 ( -10.541 0.000 1.761) 10.687 0.639 ( -8.205 0.000 5.599) 9.933 0.683 ( 11.628 0.000 13.608) 17.899 0.840 ( 2.898 0.000 -0.239) 2.907 0.876 ( -3.254 0.000 1.836) 3.736 0.905 ( 4.039 0.000 0.036) 4.039 0.930 ( -2.466 0.000 -2.179) 3.290 0.975 ( 1.126 0.000 1.032) 1.527 1.035 ( -3.805 0.000 -0.071) 3.806 1.043 ( -5.110 0.000 0.498) 5.134 1.087 ( 2.484 0.000 -3.263) 4.101 1.117 ( 0.733 0.000 -5.220) 5.271 1.126 ( -0.673 0.000 -3.837) 3.896 1.145 ( -0.954 0.000 -2.583) 2.753 1.187 ( 2.851 0.000 -2.925) 4.085 1.244 ( 2.077 0.000 -0.604) 2.163 1.268 ( -4.082 0.000 -2.129) 4.604 1.280 ( -0.677 0.000 -2.202) 2.303 1.333 ( 0.935 0.000 -0.863) 1.272 1.377 ( -2.477 0.000 -0.483) 2.524 1.397 ( 1.081 0.000 3.212) 3.389 1.433 ( -1.761 0.000 -2.949) 3.435 1.452 ( 2.803 0.000 3.929) 4.827 1.473 ( 2.600 0.000 -1.461) 2.982 1.499 ( -0.398 0.000 3.351) 3.375 1.534 ( -2.183 0.000 3.362) 4.008 1.558 ( 3.652 0.000 -2.587) 4.476 1.622 ( -0.040 0.000 1.910) 1.910 1.660 ( 0.538 0.000 -0.611) 0.814 1.714 ( 1.137 0.000 -0.585) 1.279 1.741 ( -5.784 0.000 -3.235) 6.627 1.759 ( -2.618 0.000 0.875) 2.761 1.792 ( 0.820 0.000 -5.312) 5.375 1.821 ( -1.318 0.000 -6.949) 7.072 1.853 ( 0.423 0.000 0.129) 0.442 1.857 ( 0.151 0.000 0.075) 0.168 1.916 ( 2.004 0.000 0.997) 2.238 1.972 ( -2.296 0.000 0.871) 2.456 2.088 ( 1.173 0.000 3.420) 3.616 2.110 ( -0.585 0.000 3.239) 3.291 2.293 ( 4.507 0.000 -2.640) 5.223 2.369 ( 1.776 0.000 0.762) 1.933 2.389 ( -2.719 0.000 -1.238) 2.988 2.428 ( 2.771 0.000 -5.398) 6.068 2.435 ( -3.853 0.000 -0.144) 3.856 2.508 ( -3.522 0.000 -4.477) 5.696 2.640 ( 2.236 0.000 -3.914) 4.508 2.670 ( -0.652 0.000 -3.457) 3.518 2.710 ( 0.586 0.000 -0.717) 0.926 2.729 ( -0.697 0.000 -1.458) 1.616 2.780 ( 2.220 0.000 2.646) 3.454 2.787 ( 1.795 0.000 1.594) 2.401 2.842 ( 1.717 0.000 2.606) 3.121 2.855 ( 1.255 0.000 2.366) 2.678 2.882 ( 4.535 0.000 -4.126) 6.131 2.950 ( 1.851 0.000 0.619) 1.951 2.964 ( -0.248 0.000 -1.403) 1.425 2.969 ( 0.201 0.000 0.083) 0.217 3.000 ( -0.100 0.000 -2.916) 2.918 3.001 ( -0.066 0.000 -1.764) 1.765 3.023 ( -3.200 0.000 -0.567) 3.250 3.050 ( -3.381 0.000 4.220) 5.407 3.074 ( 0.019 0.000 3.192) 3.192 3.076 ( -0.168 0.000 2.196) 2.202 3.170 ( 1.064 0.000 -0.723) 1.286 3.190 ( -0.359 0.000 -1.385) 1.431 3.214 ( 1.256 0.000 1.882) 2.263 3.233 ( 0.865 0.000 -1.209) 1.487 3.262 ( -1.069 0.000 3.603) 3.758 3.278 ( -2.705 0.000 -2.166) 3.465 3.305 ( 0.604 0.000 0.689) 0.916 3.321 ( 2.728 0.000 0.484) 2.770 3.370 ( -3.095 0.000 1.670) 3.517 3.386 ( -2.484 0.000 1.021) 2.685 3.464 ( 2.081 0.000 -0.362) 2.112 3.499 ( -0.475 0.000 -0.260) 0.541 3.553 ( 2.643 0.000 4.165) 4.933 3.573 ( -0.736 0.000 1.544) 1.711 3.590 ( -1.114 0.000 0.055) 1.115 3.598 ( -1.415 0.000 3.679) 3.942 3.662 ( 0.776 0.000 0.325) 0.841 3.684 ( -0.732 0.000 0.255) 0.775 3.757 ( 4.540 0.000 -0.608) 4.581 3.771 ( 5.580 0.000 -4.444) 7.133 3.823 ( 0.722 0.000 -0.411) 0.831 3.854 ( -1.061 0.000 -0.765) 1.308 3.879 ( -3.524 0.000 -3.342) 4.856 3.905 ( -2.704 0.000 0.396) 2.733 3.961 ( 2.526 0.000 -1.976) 3.207 4.007 ( -1.369 0.000 -3.065) 3.357 4.137 ( 1.211 0.000 0.784) 1.442 4.149 ( 0.271 0.000 -1.104) 1.136 4.221 ( -0.603 0.000 0.733) 0.949 4.227 ( -1.246 0.000 -0.184) 1.259 4.701 ( 1.529 0.000 8.097) 8.240 4.755 ( 1.097 0.000 1.333) 1.726 4.755 ( -2.804 0.000 4.443) 5.254 4.781 ( -0.975 0.000 1.629) 1.898 4.816 ( 1.518 0.000 1.020) 1.829 4.852 ( -1.410 0.000 0.319) 1.446 4.890 ( 0.147 0.000 -1.972) 1.977 4.924 ( -3.953 0.000 2.680) 4.776 5.028 ( 0.636 0.000 -3.630) 3.685 5.043 ( -0.529 0.000 -3.499) 3.539 5.071 ( -0.098 0.000 0.101) 0.141 5.076 ( -0.476 0.000 0.166) 0.504 ======================= Grid point 18 (9/24) ======================= q-point: ( 0.00 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 0.000 8.932 8.979) 12.665 0.416 ( 0.000 11.336 8.189) 13.984 0.722 ( 0.000 11.092 10.169) 15.048 0.756 ( 0.000 2.516 5.457) 6.009 0.792 ( 0.000 -4.528 -1.869) 4.899 0.801 ( 0.000 0.074 8.004) 8.005 0.831 ( 0.000 1.829 1.385) 2.294 0.849 ( 0.000 -5.422 -6.248) 8.273 0.895 ( 0.000 3.149 -1.521) 3.497 0.934 ( 0.000 -0.290 5.345) 5.353 1.017 ( 0.000 -5.686 0.972) 5.768 1.024 ( 0.000 -3.685 0.086) 3.686 1.086 ( 0.000 -0.740 -0.637) 0.976 1.105 ( 0.000 -4.669 -1.288) 4.843 1.158 ( 0.000 2.181 -4.239) 4.768 1.164 ( 0.000 -1.753 -2.176) 2.794 1.189 ( 0.000 3.433 -1.596) 3.786 1.211 ( 0.000 1.279 -3.187) 3.434 1.252 ( 0.000 -4.959 -0.130) 4.961 1.271 ( 0.000 -1.798 0.083) 1.800 1.294 ( 0.000 2.024 -3.729) 4.243 1.358 ( 0.000 -4.072 -1.880) 4.485 1.371 ( 0.000 1.959 -1.489) 2.461 1.415 ( 0.000 -0.930 2.464) 2.634 1.436 ( 0.000 -2.442 -3.205) 4.030 1.488 ( 0.000 3.562 -4.865) 6.029 1.575 ( 0.000 0.884 -5.965) 6.030 1.581 ( 0.000 7.298 3.147) 7.948 1.623 ( 0.000 -3.661 -3.307) 4.934 1.650 ( 0.000 7.688 5.288) 9.331 1.683 ( 0.000 4.566 3.622) 5.828 1.686 ( 0.000 -1.172 0.195) 1.188 1.760 ( 0.000 -0.805 -2.784) 2.898 1.780 ( 0.000 -3.191 -1.535) 3.541 1.824 ( 0.000 -1.993 0.395) 2.032 1.832 ( 0.000 2.322 -2.110) 3.137 1.853 ( 0.000 0.312 -0.246) 0.398 1.867 ( 0.000 -0.296 0.946) 0.991 1.927 ( 0.000 1.194 -1.343) 1.797 1.945 ( 0.000 -1.616 0.714) 1.766 2.086 ( 0.000 1.355 1.021) 1.697 2.127 ( 0.000 2.768 1.961) 3.393 2.235 ( 0.000 -1.276 -1.085) 1.675 2.352 ( 0.000 -2.967 3.214) 4.374 2.376 ( 0.000 -1.041 -3.549) 3.699 2.447 ( 0.000 4.087 -1.385) 4.316 2.471 ( 0.000 -3.031 -2.165) 3.724 2.523 ( 0.000 -1.724 -1.360) 2.196 2.578 ( 0.000 -2.396 -0.805) 2.528 2.582 ( 0.000 -4.902 -3.611) 6.088 2.612 ( 0.000 -3.694 -1.709) 4.070 2.684 ( 0.000 -1.258 1.150) 1.704 2.694 ( 0.000 -2.456 0.846) 2.597 2.699 ( 0.000 -6.443 0.682) 6.479 2.796 ( 0.000 -0.001 -0.819) 0.819 2.815 ( 0.000 -0.135 3.203) 3.206 2.896 ( 0.000 3.132 -0.407) 3.158 2.953 ( 0.000 0.743 -0.800) 1.092 2.957 ( 0.000 2.270 2.856) 3.648 2.998 ( 0.000 2.193 -0.365) 2.223 3.013 ( 0.000 -0.058 1.116) 1.118 3.028 ( 0.000 -1.475 -0.870) 1.713 3.044 ( 0.000 0.529 0.202) 0.566 3.071 ( 0.000 -0.158 3.759) 3.762 3.090 ( 0.000 -0.849 3.853) 3.945 3.112 ( 0.000 3.150 -2.787) 4.206 3.149 ( 0.000 -1.281 0.409) 1.344 3.170 ( 0.000 -1.375 0.393) 1.430 3.239 ( 0.000 3.581 -0.325) 3.596 3.250 ( 0.000 0.452 -1.059) 1.152 3.280 ( 0.000 0.552 -0.338) 0.648 3.293 ( 0.000 3.537 0.621) 3.591 3.315 ( 0.000 -1.843 -2.910) 3.444 3.344 ( 0.000 -0.360 -0.505) 0.620 3.413 ( 0.000 0.843 0.597) 1.033 3.440 ( 0.000 -2.977 0.490) 3.017 3.442 ( 0.000 2.878 2.364) 3.725 3.508 ( 0.000 -0.035 3.084) 3.084 3.530 ( 0.000 1.008 0.662) 1.206 3.588 ( 0.000 -1.032 1.604) 1.907 3.636 ( 0.000 1.207 -0.700) 1.396 3.654 ( 0.000 0.223 2.362) 2.373 3.657 ( 0.000 1.080 -1.725) 2.036 3.692 ( 0.000 1.180 -1.952) 2.281 3.695 ( 0.000 1.054 -0.478) 1.157 3.772 ( 0.000 3.660 -5.719) 6.790 3.779 ( 0.000 -1.547 0.827) 1.754 3.837 ( 0.000 -3.228 -2.270) 3.946 3.924 ( 0.000 0.149 -1.497) 1.505 3.930 ( 0.000 0.774 0.277) 0.822 3.962 ( 0.000 2.770 -3.982) 4.851 4.042 ( 0.000 0.416 -5.654) 5.670 4.128 ( 0.000 1.171 1.435) 1.852 4.162 ( 0.000 1.431 -1.195) 1.864 4.221 ( 0.000 -0.431 0.621) 0.756 4.257 ( 0.000 0.326 -3.123) 3.140 4.686 ( 0.000 0.124 6.786) 6.787 4.722 ( 0.000 -1.367 2.308) 2.682 4.773 ( 0.000 -0.301 2.152) 2.173 4.786 ( 0.000 -0.386 2.532) 2.561 4.836 ( 0.000 1.958 -0.722) 2.087 4.886 ( 0.000 1.023 -0.572) 1.172 4.909 ( 0.000 1.472 -3.517) 3.813 4.972 ( 0.000 -5.426 8.091) 9.742 5.007 ( 0.000 -0.499 1.543) 1.622 5.010 ( 0.000 -0.857 -2.856) 2.982 5.036 ( 0.000 -1.145 -2.845) 3.067 5.055 ( 0.000 -1.752 0.621) 1.858 ======================= Grid point 19 (10/24) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 4.605 6.576 6.078) 10.070 0.499 ( 8.246 7.327 5.525) 12.337 0.611 ( -8.204 1.038 2.109) 8.534 0.700 ( -8.201 4.390 5.176) 10.645 0.795 ( 2.085 0.269 4.710) 5.158 0.799 ( 0.420 -3.718 3.060) 4.833 0.854 ( 2.884 1.102 3.311) 4.527 0.881 ( 2.127 -4.552 -4.700) 6.880 0.922 ( 0.944 2.698 1.123) 3.071 0.946 ( -0.886 -1.263 -0.576) 1.646 1.003 ( 0.578 -2.300 -0.929) 2.547 1.031 ( 1.289 -0.471 0.927) 1.656 1.052 ( -3.204 -0.800 -1.873) 3.796 1.088 ( -2.368 0.561 -0.771) 2.553 1.149 ( 1.534 -0.872 1.363) 2.229 1.179 ( -1.092 0.043 -0.039) 1.094 1.222 ( 2.582 2.595 -1.695) 4.034 1.235 ( 1.123 0.197 -2.040) 2.337 1.264 ( 1.936 -4.345 -1.501) 4.988 1.276 ( 0.019 -0.979 -0.090) 0.983 1.318 ( 0.754 0.560 -3.235) 3.369 1.344 ( -0.820 -1.627 -1.007) 2.082 1.351 ( -1.647 -0.218 -0.144) 1.668 1.375 ( -2.950 -2.855 -1.470) 4.361 1.422 ( 1.175 0.041 -1.461) 1.876 1.472 ( -1.832 2.056 -3.248) 4.258 1.578 ( 0.045 0.671 -4.903) 4.949 1.581 ( 0.088 3.403 1.753) 3.830 1.621 ( -0.252 1.102 -1.027) 1.528 1.632 ( -1.996 2.492 1.624) 3.582 1.679 ( 2.015 3.480 2.974) 5.001 1.715 ( -0.498 1.423 1.084) 1.857 1.759 ( 1.728 1.652 -1.050) 2.611 1.793 ( 0.067 -2.394 -3.978) 4.643 1.820 ( -0.435 2.058 -1.128) 2.387 1.827 ( -0.320 -0.412 -0.085) 0.529 1.839 ( -0.701 0.987 -0.461) 1.295 1.852 ( -0.916 0.445 -0.224) 1.042 1.932 ( 1.753 0.244 1.857) 2.565 1.970 ( -0.439 -0.784 1.663) 1.891 2.094 ( 0.507 1.098 1.831) 2.194 2.113 ( -1.015 2.528 1.952) 3.351 2.265 ( 3.110 -2.773 -1.693) 4.497 2.326 ( -1.207 -3.080 -0.876) 3.422 2.390 ( 0.247 -0.242 -2.345) 2.371 2.435 ( -3.124 0.704 -1.143) 3.401 2.469 ( 1.858 1.406 -2.222) 3.219 2.521 ( -1.013 -0.593 -3.130) 3.343 2.554 ( 0.321 -4.266 -1.328) 4.479 2.585 ( -0.909 -3.419 -3.563) 5.021 2.636 ( 1.862 -5.697 -0.382) 6.006 2.678 ( -1.463 -4.546 -0.683) 4.825 2.740 ( 3.075 -2.302 0.837) 3.931 2.771 ( 5.249 -5.388 0.427) 7.534 2.790 ( -0.418 -0.386 0.320) 0.653 2.842 ( -0.033 -1.854 2.410) 3.041 2.928 ( 1.858 1.983 -0.565) 2.775 2.950 ( 0.060 0.112 -0.735) 0.746 2.959 ( -0.547 0.800 0.265) 1.004 2.969 ( -0.692 0.794 1.940) 2.208 3.004 ( -1.114 2.580 0.227) 2.819 3.015 ( -1.040 -0.194 -0.476) 1.160 3.034 ( -1.181 0.507 1.327) 1.848 3.042 ( -1.257 -0.409 0.593) 1.449 3.083 ( 1.174 0.051 -0.015) 1.175 3.099 ( -0.343 -0.233 0.554) 0.692 3.147 ( -0.132 -0.622 0.579) 0.861 3.163 ( -1.099 0.481 -2.215) 2.519 3.253 ( 0.470 1.105 -1.454) 1.886 3.277 ( -1.465 1.078 -1.684) 2.479 3.287 ( 1.970 3.069 0.586) 3.694 3.306 ( 1.024 0.920 -0.525) 1.473 3.330 ( -0.494 -0.230 0.696) 0.884 3.337 ( 2.847 1.811 0.918) 3.497 3.392 ( -2.143 3.583 2.569) 4.902 3.411 ( -0.563 0.931 2.612) 2.829 3.474 ( 0.789 -1.197 -0.024) 1.434 3.496 ( -1.805 0.922 0.470) 2.081 3.535 ( 1.376 -1.203 2.866) 3.399 3.558 ( -0.836 -0.278 1.899) 2.093 3.623 ( -0.809 1.348 2.261) 2.754 3.636 ( -1.726 3.067 -1.165) 3.707 3.674 ( 0.952 0.962 -0.283) 1.382 3.696 ( -0.650 0.893 -0.122) 1.112 3.727 ( 3.156 -2.124 -1.195) 3.987 3.773 ( 0.315 -0.714 -2.871) 2.976 3.793 ( 0.274 -2.245 -0.112) 2.264 3.813 ( -1.718 -2.692 -1.466) 3.514 3.926 ( 0.822 2.479 -2.042) 3.315 3.944 ( -0.330 3.253 -3.231) 4.597 3.978 ( 2.027 1.241 -2.762) 3.644 4.028 ( -1.655 0.926 -4.073) 4.493 4.146 ( 1.249 0.681 0.627) 1.555 4.159 ( -0.011 0.970 -0.375) 1.040 4.209 ( -0.639 -0.936 0.759) 1.364 4.226 ( -2.104 -0.266 -0.447) 2.168 4.701 ( 1.377 0.094 7.025) 7.159 4.731 ( 0.327 -1.067 3.262) 3.448 4.755 ( -1.633 -0.631 4.875) 5.180 4.765 ( -1.301 -1.128 3.344) 3.761 4.846 ( 1.210 2.287 0.185) 2.594 4.875 ( -0.995 1.886 -0.860) 2.299 4.907 ( 0.004 1.195 -2.913) 3.148 4.923 ( -1.686 0.088 0.991) 1.958 5.016 ( 0.582 -0.966 -2.730) 2.954 5.030 ( -0.508 -1.041 -2.763) 2.996 5.035 ( 0.878 -2.275 1.252) 2.741 5.050 ( -0.493 -1.931 0.810) 2.152 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.000 -10.323 -0.582) 10.339 0.628 ( 0.000 10.323 -0.582) 10.339 0.670 ( 0.000 -8.000 4.477) 9.167 0.670 ( 0.000 8.000 4.477) 9.167 0.752 ( 0.000 -2.034 3.192) 3.786 0.752 ( 0.000 2.034 3.192) 3.786 0.888 ( 0.000 -5.836 3.604) 6.859 0.888 ( 0.000 5.836 3.604) 6.859 0.922 ( 0.000 -2.746 -2.044) 3.424 0.922 ( 0.000 2.746 -2.044) 3.424 1.017 ( 0.000 -1.595 -0.277) 1.619 1.017 ( 0.000 1.595 -0.277) 1.619 1.048 ( 0.000 -8.120 6.080) 10.144 1.048 ( 0.000 8.120 6.080) 10.144 1.157 ( 0.000 -1.393 -3.320) 3.600 1.157 ( 0.000 1.393 -3.320) 3.600 1.205 ( 0.000 -2.171 0.515) 2.232 1.205 ( 0.000 2.171 0.515) 2.232 1.262 ( 0.000 -3.485 -1.698) 3.876 1.262 ( 0.000 3.485 -1.698) 3.876 1.283 ( 0.000 -1.147 -0.552) 1.273 1.283 ( 0.000 1.147 -0.552) 1.273 1.387 ( 0.000 -0.842 -1.604) 1.812 1.387 ( 0.000 0.842 -1.604) 1.812 1.496 ( 0.000 -6.873 -5.983) 9.112 1.496 ( 0.000 6.873 -5.983) 9.112 1.564 ( 0.000 -2.122 -6.626) 6.958 1.564 ( 0.000 2.122 -6.626) 6.958 1.693 ( 0.000 -0.613 1.095) 1.255 1.693 ( 0.000 0.613 1.095) 1.255 1.728 ( 0.000 -2.916 -2.187) 3.645 1.728 ( 0.000 2.916 -2.187) 3.645 1.761 ( 0.000 -1.830 1.207) 2.193 1.761 ( 0.000 1.830 1.207) 2.193 1.814 ( 0.000 -4.792 5.058) 6.968 1.814 ( 0.000 4.792 5.058) 6.968 1.886 ( 0.000 -2.351 1.702) 2.902 1.886 ( 0.000 2.351 1.702) 2.902 1.903 ( 0.000 -1.495 -0.607) 1.614 1.903 ( 0.000 1.495 -0.607) 1.614 2.148 ( 0.000 -3.779 -0.083) 3.780 2.148 ( 0.000 3.779 -0.083) 3.780 2.251 ( 0.000 -5.249 1.802) 5.549 2.251 ( 0.000 5.249 1.802) 5.549 2.400 ( 0.000 -2.693 -3.666) 4.549 2.400 ( 0.000 2.693 -3.666) 4.549 2.486 ( 0.000 -1.261 -1.645) 2.073 2.486 ( 0.000 1.261 -1.645) 2.073 2.532 ( 0.000 -0.771 0.518) 0.929 2.532 ( 0.000 0.771 0.518) 0.929 2.601 ( 0.000 -0.984 -3.566) 3.699 2.601 ( 0.000 0.984 -3.566) 3.699 2.672 ( 0.000 -0.014 1.043) 1.043 2.672 ( 0.000 0.014 1.043) 1.043 2.802 ( 0.000 -0.818 2.567) 2.694 2.802 ( 0.000 0.818 2.567) 2.694 2.954 ( 0.000 -2.447 0.268) 2.462 2.954 ( 0.000 2.447 0.268) 2.462 2.980 ( 0.000 -1.259 -0.457) 1.340 2.980 ( 0.000 1.259 -0.457) 1.340 3.017 ( 0.000 -2.019 3.470) 4.014 3.017 ( 0.000 2.019 3.470) 4.014 3.065 ( 0.000 -0.591 -0.226) 0.633 3.065 ( 0.000 0.591 -0.226) 0.633 3.105 ( 0.000 -2.297 0.344) 2.323 3.105 ( 0.000 2.297 0.344) 2.323 3.160 ( 0.000 -0.138 -1.248) 1.255 3.160 ( 0.000 0.138 -1.248) 1.255 3.244 ( 0.000 -0.350 -0.459) 0.577 3.244 ( 0.000 0.350 -0.459) 0.577 3.318 ( 0.000 -1.474 -0.488) 1.553 3.318 ( 0.000 1.474 -0.488) 1.553 3.364 ( 0.000 -1.862 -0.413) 1.907 3.364 ( 0.000 1.862 -0.413) 1.907 3.376 ( 0.000 -0.441 -0.648) 0.784 3.376 ( 0.000 0.441 -0.648) 0.784 3.498 ( 0.000 -1.378 3.108) 3.399 3.498 ( 0.000 1.378 3.108) 3.399 3.560 ( 0.000 -1.613 1.752) 2.382 3.560 ( 0.000 1.613 1.752) 2.382 3.650 ( 0.000 -0.435 1.332) 1.401 3.650 ( 0.000 0.435 1.332) 1.401 3.689 ( 0.000 -1.313 -1.345) 1.879 3.689 ( 0.000 1.313 -1.345) 1.879 3.734 ( 0.000 -2.664 -0.317) 2.683 3.734 ( 0.000 2.664 -0.317) 2.683 3.792 ( 0.000 -0.122 -3.396) 3.398 3.792 ( 0.000 0.122 -3.396) 3.398 3.934 ( 0.000 -0.429 -0.208) 0.477 3.934 ( 0.000 0.429 -0.208) 0.477 4.023 ( 0.000 -1.946 -6.375) 6.665 4.023 ( 0.000 1.946 -6.375) 6.665 4.161 ( 0.000 -1.411 0.400) 1.467 4.161 ( 0.000 1.411 0.400) 1.467 4.243 ( 0.000 -1.663 -2.144) 2.713 4.243 ( 0.000 1.663 -2.144) 2.713 4.696 ( 0.000 -0.845 4.615) 4.692 4.696 ( 0.000 0.845 4.615) 4.692 4.773 ( 0.000 -0.388 4.783) 4.799 4.773 ( 0.000 0.388 4.783) 4.799 4.875 ( 0.000 -1.423 0.235) 1.443 4.875 ( 0.000 1.423 0.235) 1.443 4.938 ( 0.000 -0.496 -2.281) 2.334 4.938 ( 0.000 0.496 -2.281) 2.334 5.001 ( 0.000 -0.133 0.081) 0.156 5.001 ( 0.000 0.133 0.081) 0.156 5.019 ( 0.000 -0.465 0.231) 0.519 5.019 ( 0.000 0.465 0.231) 0.519 ======================= Grid point 23 (12/24) ======================= q-point: ( 0.33 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -0.581 -9.114 5.051) 10.437 0.635 ( -0.581 9.114 5.051) 10.437 0.656 ( -1.402 -3.258 1.187) 3.740 0.656 ( -1.402 3.258 1.187) 3.740 0.725 ( 2.150 -6.503 0.990) 6.920 0.725 ( 2.150 6.503 0.990) 6.920 0.825 ( -4.594 -5.502 0.227) 7.171 0.825 ( -4.594 5.502 0.227) 7.171 0.977 ( 2.235 -2.161 -0.652) 3.177 0.977 ( 2.235 2.161 -0.652) 3.177 1.009 ( -0.184 -3.501 -0.716) 3.578 1.009 ( -0.184 3.501 -0.716) 3.578 1.089 ( 2.221 -3.334 4.501) 6.026 1.089 ( 2.221 3.334 4.501) 6.026 1.122 ( -1.396 -4.869 -0.494) 5.090 1.122 ( -1.396 4.869 -0.494) 5.090 1.228 ( 1.026 -2.628 -0.072) 2.823 1.228 ( 1.026 2.628 -0.072) 2.823 1.253 ( -1.293 -1.767 -1.879) 2.885 1.253 ( -1.293 1.767 -1.879) 2.885 1.316 ( 2.409 -0.994 0.518) 2.657 1.316 ( 2.409 0.994 0.518) 2.657 1.361 ( -1.750 -0.888 -1.130) 2.265 1.361 ( -1.750 0.888 -1.130) 2.265 1.510 ( 1.129 -5.360 -6.505) 8.504 1.510 ( 1.129 5.360 -6.505) 8.504 1.541 ( -1.546 -3.233 -6.520) 7.440 1.541 ( -1.546 3.233 -6.520) 7.440 1.700 ( 0.483 -1.771 0.579) 1.925 1.700 ( 0.483 1.771 0.579) 1.925 1.715 ( -0.863 -2.675 -0.175) 2.816 1.715 ( -0.863 2.675 -0.175) 2.816 1.777 ( 1.192 -1.561 1.538) 2.495 1.777 ( 1.192 1.561 1.538) 2.495 1.804 ( -0.961 -3.566 3.926) 5.390 1.804 ( -0.961 3.566 3.926) 5.390 1.893 ( 0.924 -3.185 1.358) 3.584 1.893 ( 0.924 3.185 1.358) 3.584 1.913 ( -0.192 -3.329 1.229) 3.554 1.913 ( -0.192 3.329 1.229) 3.554 2.170 ( 2.300 -4.599 -0.672) 5.186 2.170 ( 2.300 4.599 -0.672) 5.186 2.228 ( -2.093 -5.348 0.148) 5.745 2.228 ( -2.093 5.348 0.148) 5.745 2.415 ( 1.265 -2.572 -2.646) 3.901 2.415 ( 1.265 2.572 -2.646) 3.901 2.469 ( -3.086 -2.391 -2.090) 4.428 2.469 ( -3.086 2.391 -2.090) 4.428 2.539 ( 2.756 -2.348 -0.921) 3.735 2.539 ( 2.756 2.348 -0.921) 3.735 2.593 ( -1.393 -2.114 -3.125) 4.022 2.593 ( -1.393 2.114 -3.125) 4.022 2.715 ( 3.783 -0.159 2.024) 4.293 2.715 ( 3.783 0.159 2.024) 4.293 2.793 ( -1.859 -1.356 2.717) 3.561 2.793 ( -1.859 1.356 2.717) 3.561 2.955 ( -0.049 -0.673 -0.835) 1.073 2.955 ( -0.049 0.673 -0.835) 1.073 2.966 ( -1.086 -0.797 -0.402) 1.406 2.966 ( -1.086 0.797 -0.402) 1.406 3.024 ( 0.345 -1.475 2.202) 2.673 3.024 ( 0.345 1.475 2.202) 2.673 3.035 ( -0.934 -0.558 0.900) 1.412 3.035 ( -0.934 0.558 0.900) 1.412 3.108 ( 0.948 -1.018 -1.329) 1.924 3.108 ( 0.948 1.018 -1.329) 1.924 3.143 ( -1.582 -1.588 -2.041) 3.032 3.143 ( -1.582 1.588 -2.041) 3.032 3.279 ( 1.618 -0.984 -0.354) 1.927 3.279 ( 1.618 0.984 -0.354) 1.927 3.304 ( -0.923 -0.339 -0.467) 1.089 3.304 ( -0.923 0.339 -0.467) 1.089 3.383 ( 1.466 -3.637 0.444) 3.947 3.383 ( 1.466 3.637 0.444) 3.947 3.400 ( 0.990 -2.741 0.239) 2.924 3.400 ( 0.990 2.741 0.239) 2.924 3.495 ( 0.558 -2.726 3.466) 4.444 3.495 ( 0.558 2.726 3.466) 4.444 3.536 ( -2.064 -2.132 2.514) 3.890 3.536 ( -2.064 2.132 2.514) 3.890 3.664 ( 1.411 -2.276 0.231) 2.688 3.664 ( 1.411 2.276 0.231) 2.688 3.692 ( -0.231 -0.495 -1.146) 1.269 3.692 ( -0.231 0.495 -1.146) 1.269 3.734 ( 0.198 -2.166 -0.561) 2.246 3.734 ( 0.198 2.166 -0.561) 2.246 3.764 ( -2.169 -1.015 -1.778) 2.982 3.764 ( -2.169 1.015 -1.778) 2.982 3.968 ( 2.836 -0.913 -2.478) 3.875 3.968 ( 2.836 0.913 -2.478) 3.875 4.021 ( -1.058 -1.650 -5.300) 5.651 4.021 ( -1.058 1.650 -5.300) 5.651 4.166 ( 0.900 -0.910 0.777) 1.497 4.166 ( 0.900 0.910 0.777) 1.497 4.208 ( -2.476 -1.142 -0.211) 2.734 4.208 ( -2.476 1.142 -0.211) 2.734 4.710 ( 1.263 -0.795 4.851) 5.075 4.710 ( 1.263 0.795 4.851) 5.075 4.747 ( -1.853 -0.288 5.236) 5.562 4.747 ( -1.853 0.288 5.236) 5.562 4.894 ( 1.436 -1.415 -1.449) 2.483 4.894 ( 1.436 1.415 -1.449) 2.483 4.925 ( -1.106 -0.694 -2.446) 2.773 4.925 ( -1.106 0.694 -2.446) 2.773 5.005 ( 0.326 -0.375 0.151) 0.520 5.005 ( 0.326 0.375 0.151) 0.520 5.014 ( -0.424 -0.456 0.229) 0.663 5.014 ( -0.424 0.456 0.229) 0.663 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 0.000 5.598) 5.598 0.596 ( 0.000 0.000 12.705) 12.705 0.769 ( 0.000 0.000 3.523) 3.523 0.770 ( 0.000 0.000 0.400) 0.400 0.777 ( 0.000 0.000 -2.808) 2.808 0.805 ( 0.000 0.000 2.854) 2.854 0.870 ( 0.000 0.000 -1.352) 1.352 0.894 ( 0.000 0.000 2.639) 2.639 0.990 ( 0.000 0.000 -4.052) 4.052 0.995 ( 0.000 0.000 6.032) 6.032 1.021 ( 0.000 0.000 -0.471) 0.471 1.021 ( 0.000 0.000 2.254) 2.254 1.041 ( 0.000 0.000 -2.883) 2.883 1.091 ( 0.000 0.000 -1.297) 1.297 1.101 ( 0.000 0.000 -0.560) 0.560 1.154 ( 0.000 0.000 9.492) 9.492 1.189 ( 0.000 0.000 3.572) 3.572 1.211 ( 0.000 0.000 -2.496) 2.496 1.250 ( 0.000 0.000 -0.198) 0.198 1.262 ( 0.000 0.000 -2.312) 2.312 1.291 ( 0.000 0.000 -9.834) 9.834 1.350 ( 0.000 0.000 -1.042) 1.042 1.352 ( 0.000 0.000 -4.900) 4.900 1.386 ( 0.000 0.000 -1.627) 1.627 1.455 ( 0.000 0.000 0.327) 0.327 1.475 ( 0.000 0.000 0.074) 0.074 1.503 ( 0.000 0.000 5.007) 5.007 1.556 ( 0.000 0.000 6.615) 6.615 1.568 ( 0.000 0.000 -10.124) 10.124 1.639 ( 0.000 0.000 -0.407) 0.407 1.658 ( 0.000 0.000 -2.313) 2.313 1.666 ( 0.000 0.000 5.894) 5.894 1.678 ( 0.000 0.000 -5.144) 5.144 1.721 ( 0.000 0.000 -3.264) 3.264 1.771 ( 0.000 0.000 -3.323) 3.323 1.835 ( 0.000 0.000 1.676) 1.676 1.849 ( 0.000 0.000 -0.472) 0.472 1.850 ( 0.000 0.000 0.268) 0.268 1.928 ( 0.000 0.000 1.054) 1.054 1.980 ( 0.000 0.000 0.400) 0.400 2.115 ( 0.000 0.000 1.902) 1.902 2.120 ( 0.000 0.000 -0.683) 0.683 2.198 ( 0.000 0.000 -1.324) 1.324 2.347 ( 0.000 0.000 -1.808) 1.808 2.381 ( 0.000 0.000 1.473) 1.473 2.391 ( 0.000 0.000 -4.149) 4.149 2.460 ( 0.000 0.000 -2.028) 2.028 2.493 ( 0.000 0.000 -3.638) 3.638 2.539 ( 0.000 0.000 -1.462) 1.462 2.604 ( 0.000 0.000 -3.056) 3.056 2.717 ( 0.000 0.000 0.900) 0.900 2.737 ( 0.000 0.000 0.438) 0.438 2.747 ( 0.000 0.000 -2.083) 2.083 2.780 ( 0.000 0.000 0.764) 0.764 2.806 ( 0.000 0.000 2.105) 2.105 2.839 ( 0.000 0.000 0.170) 0.170 2.843 ( 0.000 0.000 0.436) 0.436 2.918 ( 0.000 0.000 0.533) 0.533 2.935 ( 0.000 0.000 -1.598) 1.598 2.943 ( 0.000 0.000 0.191) 0.191 2.978 ( 0.000 0.000 0.068) 0.068 3.044 ( 0.000 0.000 0.593) 0.593 3.052 ( 0.000 0.000 -0.928) 0.928 3.117 ( 0.000 0.000 1.845) 1.845 3.127 ( 0.000 0.000 -1.104) 1.104 3.153 ( 0.000 0.000 2.133) 2.133 3.164 ( 0.000 0.000 -0.432) 0.432 3.179 ( 0.000 0.000 -0.208) 0.208 3.225 ( 0.000 0.000 1.143) 1.143 3.245 ( 0.000 0.000 -3.619) 3.619 3.263 ( 0.000 0.000 2.136) 2.136 3.283 ( 0.000 0.000 2.535) 2.535 3.294 ( 0.000 0.000 4.299) 4.299 3.376 ( 0.000 0.000 1.007) 1.007 3.388 ( 0.000 0.000 -1.102) 1.102 3.448 ( 0.000 0.000 0.337) 0.337 3.478 ( 0.000 0.000 4.940) 4.940 3.489 ( 0.000 0.000 -0.732) 0.732 3.579 ( 0.000 0.000 -1.551) 1.551 3.604 ( 0.000 0.000 0.006) 0.006 3.622 ( 0.000 0.000 4.659) 4.659 3.643 ( 0.000 0.000 -0.600) 0.600 3.676 ( 0.000 0.000 1.236) 1.236 3.687 ( 0.000 0.000 1.985) 1.985 3.721 ( 0.000 0.000 4.229) 4.229 3.722 ( 0.000 0.000 1.714) 1.714 3.815 ( 0.000 0.000 -1.273) 1.273 3.842 ( 0.000 0.000 0.676) 0.676 3.865 ( 0.000 0.000 -2.303) 2.303 3.894 ( 0.000 0.000 -3.659) 3.659 3.931 ( 0.000 0.000 -5.215) 5.215 3.933 ( 0.000 0.000 -0.460) 0.460 4.113 ( 0.000 0.000 -1.037) 1.037 4.152 ( 0.000 0.000 1.664) 1.664 4.194 ( 0.000 0.000 -2.864) 2.864 4.239 ( 0.000 0.000 -0.113) 0.113 4.738 ( 0.000 0.000 -1.426) 1.426 4.770 ( 0.000 0.000 1.676) 1.676 4.804 ( 0.000 0.000 0.832) 0.832 4.817 ( 0.000 0.000 -4.131) 4.131 4.850 ( 0.000 0.000 7.563) 7.563 4.851 ( 0.000 0.000 2.113) 2.113 4.874 ( 0.000 0.000 0.305) 0.305 4.926 ( 0.000 0.000 -5.405) 5.405 4.958 ( 0.000 0.000 -5.395) 5.395 5.046 ( 0.000 0.000 1.098) 1.098 5.097 ( 0.000 0.000 1.730) 1.730 5.124 ( 0.000 0.000 0.846) 0.846 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 4.964 0.000 6.408) 8.106 0.651 ( 4.299 0.000 9.918) 10.809 0.653 ( -7.965 0.000 4.150) 8.981 0.743 ( -3.481 0.000 3.735) 5.106 0.815 ( 2.270 0.000 -3.231) 3.949 0.862 ( 6.669 0.000 3.131) 7.368 0.880 ( -3.015 0.000 3.771) 4.827 0.946 ( 2.968 0.000 2.297) 3.753 0.952 ( 1.583 0.000 0.621) 1.700 0.997 ( -2.507 0.000 -0.287) 2.524 1.014 ( -1.558 0.000 -1.981) 2.520 1.014 ( 2.145 0.000 -3.748) 4.319 1.052 ( -4.308 0.000 2.506) 4.983 1.053 ( 1.000 0.000 -1.628) 1.910 1.090 ( -1.856 0.000 0.168) 1.863 1.096 ( -4.369 0.000 -2.032) 4.818 1.192 ( 2.619 0.000 5.051) 5.690 1.203 ( 1.361 0.000 -3.881) 4.113 1.236 ( -1.011 0.000 -2.075) 2.308 1.267 ( -2.726 0.000 2.577) 3.751 1.319 ( 1.475 0.000 -6.018) 6.196 1.329 ( 1.283 0.000 0.501) 1.377 1.349 ( -0.786 0.000 -4.691) 4.757 1.381 ( -2.125 0.000 1.166) 2.424 1.493 ( 3.242 0.000 -2.391) 4.029 1.518 ( 4.736 0.000 -0.104) 4.737 1.547 ( 3.249 0.000 4.592) 5.625 1.555 ( -0.985 0.000 -2.376) 2.572 1.591 ( 0.827 0.000 -3.453) 3.551 1.615 ( -2.538 0.000 3.201) 4.085 1.641 ( -1.475 0.000 -4.280) 4.527 1.678 ( -6.074 0.000 -3.381) 6.951 1.683 ( 1.765 0.000 0.641) 1.878 1.712 ( -0.825 0.000 -0.857) 1.189 1.712 ( 2.818 0.000 1.290) 3.099 1.785 ( -3.340 0.000 1.602) 3.704 1.850 ( 0.217 0.000 -0.512) 0.556 1.856 ( -0.142 0.000 -0.146) 0.204 1.953 ( 1.357 0.000 0.973) 1.670 1.971 ( -0.240 0.000 -0.929) 0.959 2.133 ( 1.316 0.000 -0.337) 1.358 2.146 ( 0.413 0.000 1.151) 1.223 2.240 ( 3.851 0.000 -1.828) 4.263 2.340 ( -4.106 0.000 -3.315) 5.277 2.358 ( 1.369 0.000 -1.617) 2.119 2.386 ( 0.975 0.000 0.807) 1.265 2.424 ( -4.333 0.000 -3.476) 5.555 2.428 ( -2.387 0.000 -0.553) 2.451 2.569 ( 2.580 0.000 -3.443) 4.303 2.613 ( -0.631 0.000 -3.116) 3.179 2.697 ( -0.881 0.000 -0.755) 1.161 2.705 ( -1.479 0.000 -0.163) 1.487 2.796 ( 3.315 0.000 -2.393) 4.089 2.817 ( 1.853 0.000 -0.310) 1.878 2.838 ( 2.315 0.000 2.049) 3.092 2.859 ( 1.228 0.000 -0.417) 1.296 2.868 ( 1.144 0.000 0.321) 1.188 2.931 ( -3.188 0.000 -3.787) 4.950 2.940 ( 1.507 0.000 -0.865) 1.738 2.958 ( 0.206 0.000 -0.380) 0.432 2.979 ( 1.370 0.000 2.113) 2.519 3.020 ( -2.200 0.000 1.176) 2.495 3.046 ( 2.383 0.000 3.398) 4.151 3.104 ( -0.785 0.000 1.408) 1.612 3.112 ( -1.852 0.000 0.691) 1.977 3.125 ( -2.631 0.000 1.964) 3.283 3.148 ( 0.529 0.000 -0.964) 1.100 3.171 ( -0.875 0.000 -0.700) 1.121 3.212 ( -0.054 0.000 -0.906) 0.907 3.239 ( -1.946 0.000 -0.360) 1.979 3.261 ( 2.441 0.000 1.675) 2.960 3.319 ( -1.614 0.000 0.298) 1.641 3.341 ( 3.095 0.000 1.163) 3.306 3.353 ( 2.096 0.000 5.468) 5.856 3.393 ( -1.034 0.000 -0.384) 1.103 3.430 ( -3.482 0.000 4.550) 5.730 3.455 ( 1.438 0.000 -0.554) 1.541 3.487 ( -0.595 0.000 -1.071) 1.225 3.592 ( -0.546 0.000 0.390) 0.671 3.605 ( -1.439 0.000 1.198) 1.873 3.636 ( 3.533 0.000 1.213) 3.736 3.649 ( 1.682 0.000 2.531) 3.038 3.680 ( -0.104 0.000 0.547) 0.557 3.705 ( -1.589 0.000 3.475) 3.821 3.739 ( 2.740 0.000 -1.002) 2.918 3.742 ( 2.250 0.000 1.267) 2.582 3.793 ( -1.956 0.000 -2.115) 2.881 3.816 ( -3.556 0.000 -2.756) 4.499 3.867 ( 2.115 0.000 1.599) 2.652 3.913 ( 1.287 0.000 -3.327) 3.568 3.914 ( -1.701 0.000 0.402) 1.748 3.934 ( -0.240 0.000 -4.219) 4.226 4.130 ( 1.198 0.000 -0.606) 1.343 4.149 ( -0.417 0.000 0.580) 0.714 4.202 ( 0.816 0.000 -1.766) 1.946 4.226 ( -1.075 0.000 -0.480) 1.177 4.751 ( 1.107 0.000 -1.645) 1.982 4.784 ( -1.810 0.000 -1.850) 2.588 4.785 ( 1.231 0.000 1.550) 1.979 4.808 ( -0.245 0.000 0.970) 1.001 4.845 ( 0.026 0.000 1.662) 1.663 4.861 ( -0.964 0.000 0.595) 1.133 4.900 ( 3.599 0.000 4.768) 5.974 4.933 ( 0.594 0.000 -5.357) 5.390 4.950 ( -0.585 0.000 -5.175) 5.208 5.003 ( -4.448 0.000 3.543) 5.686 5.090 ( -0.285 0.000 1.448) 1.476 5.096 ( -0.743 0.000 1.449) 1.628 ======================= Grid point 33 (15/24) ======================= q-point: ( 0.00 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 8.774 3.617) 9.490 0.628 ( 0.000 2.426 12.466) 12.700 0.754 ( 0.000 -0.675 1.312) 1.476 0.777 ( 0.000 -2.357 -0.757) 2.476 0.802 ( 0.000 -1.318 2.279) 2.632 0.843 ( 0.000 3.296 1.164) 3.495 0.878 ( 0.000 2.494 -1.058) 2.709 0.896 ( 0.000 2.540 0.972) 2.720 0.968 ( 0.000 -0.758 5.439) 5.491 1.010 ( 0.000 -2.325 0.850) 2.475 1.016 ( 0.000 1.233 -5.751) 5.882 1.029 ( 0.000 -2.576 -0.646) 2.655 1.030 ( 0.000 -1.612 2.706) 3.150 1.059 ( 0.000 0.108 -1.698) 1.701 1.099 ( 0.000 0.619 0.188) 0.647 1.127 ( 0.000 -2.458 -0.486) 2.506 1.200 ( 0.000 2.613 4.537) 5.236 1.209 ( 0.000 0.482 -0.393) 0.622 1.225 ( 0.000 0.050 -2.751) 2.751 1.269 ( 0.000 -0.071 2.558) 2.559 1.309 ( 0.000 -1.826 1.494) 2.359 1.315 ( 0.000 -0.531 -2.618) 2.671 1.350 ( 0.000 -3.117 2.068) 3.741 1.352 ( 0.000 -1.617 -3.252) 3.632 1.406 ( 0.000 1.214 -3.286) 3.503 1.472 ( 0.000 -0.640 -3.154) 3.218 1.483 ( 0.000 -0.194 2.923) 2.930 1.526 ( 0.000 -4.108 -6.428) 7.628 1.605 ( 0.000 2.790 0.027) 2.791 1.660 ( 0.000 -0.492 -5.447) 5.469 1.692 ( 0.000 3.089 -1.682) 3.517 1.705 ( 0.000 0.278 0.607) 0.668 1.744 ( 0.000 -1.074 -0.747) 1.308 1.769 ( 0.000 4.083 -3.801) 5.578 1.803 ( 0.000 8.022 6.413) 10.271 1.820 ( 0.000 -0.491 -2.039) 2.097 1.847 ( 0.000 0.020 -0.356) 0.357 1.865 ( 0.000 2.768 -0.481) 2.810 1.928 ( 0.000 -0.316 1.814) 1.841 1.960 ( 0.000 -1.751 0.741) 1.901 2.114 ( 0.000 0.405 1.546) 1.598 2.155 ( 0.000 2.137 0.537) 2.203 2.204 ( 0.000 1.079 -1.211) 1.621 2.323 ( 0.000 -1.969 -1.152) 2.281 2.356 ( 0.000 -3.346 -3.877) 5.121 2.424 ( 0.000 -3.095 -1.882) 3.622 2.430 ( 0.000 2.854 -1.544) 3.245 2.472 ( 0.000 -2.028 -3.952) 4.441 2.533 ( 0.000 -3.557 -0.132) 3.559 2.545 ( 0.000 -0.255 -0.846) 0.883 2.644 ( 0.000 -4.754 3.370) 5.828 2.685 ( 0.000 -4.036 -1.358) 4.258 2.692 ( 0.000 -3.475 -0.255) 3.484 2.717 ( 0.000 -1.611 1.613) 2.280 2.791 ( 0.000 1.283 -0.015) 1.284 2.866 ( 0.000 -1.291 1.453) 1.943 2.893 ( 0.000 3.105 0.347) 3.124 2.951 ( 0.000 2.351 0.746) 2.466 2.975 ( 0.000 2.268 -0.632) 2.354 2.986 ( 0.000 0.287 -3.030) 3.044 3.030 ( 0.000 -0.428 0.374) 0.569 3.034 ( 0.000 0.518 2.526) 2.579 3.041 ( 0.000 4.020 -3.050) 5.046 3.081 ( 0.000 -1.996 2.333) 3.070 3.122 ( 0.000 -1.822 0.385) 1.862 3.133 ( 0.000 -1.765 0.896) 1.979 3.161 ( 0.000 -0.136 -1.480) 1.486 3.165 ( 0.000 -0.155 1.086) 1.097 3.221 ( 0.000 -0.370 -2.299) 2.328 3.252 ( 0.000 -1.126 1.444) 1.831 3.263 ( 0.000 2.631 0.083) 2.632 3.290 ( 0.000 0.550 1.355) 1.462 3.315 ( 0.000 0.089 -1.212) 1.216 3.323 ( 0.000 0.024 1.076) 1.076 3.434 ( 0.000 -1.421 1.681) 2.201 3.441 ( 0.000 -3.282 -0.121) 3.284 3.479 ( 0.000 4.738 0.691) 4.788 3.553 ( 0.000 3.749 1.943) 4.223 3.582 ( 0.000 -1.615 1.910) 2.502 3.603 ( 0.000 1.213 -0.052) 1.214 3.620 ( 0.000 2.024 -0.281) 2.043 3.652 ( 0.000 -1.134 1.031) 1.533 3.683 ( 0.000 1.646 1.082) 1.970 3.688 ( 0.000 0.770 0.628) 0.994 3.702 ( 0.000 -1.422 3.284) 3.579 3.740 ( 0.000 0.205 1.126) 1.145 3.775 ( 0.000 -2.952 -2.287) 3.734 3.798 ( 0.000 -3.204 -0.495) 3.242 3.893 ( 0.000 2.236 -1.741) 2.833 3.916 ( 0.000 1.221 -2.149) 2.472 3.938 ( 0.000 0.492 -0.094) 0.501 3.951 ( 0.000 0.879 -3.186) 3.305 4.130 ( 0.000 1.438 -1.483) 2.066 4.157 ( 0.000 0.368 1.383) 1.431 4.196 ( 0.000 0.175 -3.026) 3.031 4.227 ( 0.000 -1.011 -0.091) 1.015 4.739 ( 0.000 0.229 -0.817) 0.849 4.780 ( 0.000 -1.545 1.103) 1.899 4.789 ( 0.000 1.495 -0.305) 1.526 4.817 ( 0.000 0.258 -1.917) 1.934 4.840 ( 0.000 -0.796 1.320) 1.542 4.867 ( 0.000 -0.939 0.599) 1.114 4.877 ( 0.000 2.117 1.549) 2.623 4.950 ( 0.000 0.687 -2.686) 2.773 4.970 ( 0.000 1.972 -2.486) 3.173 5.039 ( 0.000 -0.536 1.434) 1.531 5.077 ( 0.000 -3.169 3.223) 4.520 5.080 ( 0.000 -1.538 1.692) 2.286 ======================= Grid point 34 (16/24) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 1.040 5.557 4.237) 7.065 0.623 ( -3.508 0.501 5.393) 6.453 0.717 ( 2.585 3.106 8.543) 9.451 0.791 ( 0.848 -0.571 -0.551) 1.162 0.825 ( -2.042 2.080 4.293) 5.189 0.847 ( 2.505 -2.414 1.167) 3.670 0.869 ( -2.466 -0.538 2.588) 3.615 0.901 ( -0.974 -2.641 0.269) 2.828 0.962 ( -0.580 -1.059 1.670) 2.061 0.966 ( -2.149 -2.975 4.461) 5.777 0.991 ( 1.159 0.211 -0.905) 1.486 1.012 ( 1.835 0.782 -1.873) 2.736 1.042 ( -1.276 1.902 0.030) 2.291 1.088 ( -0.720 3.151 -1.126) 3.422 1.134 ( 2.485 3.069 -2.507) 4.678 1.153 ( 0.699 1.674 -2.431) 3.033 1.186 ( 0.903 0.328 1.479) 1.764 1.234 ( -1.987 0.220 -1.956) 2.797 1.248 ( 2.755 -2.879 -0.214) 3.991 1.252 ( 1.928 2.145 1.404) 3.208 1.279 ( -1.003 -1.676 -0.734) 2.087 1.320 ( -2.569 -0.419 -3.120) 4.063 1.333 ( 0.334 -1.047 -0.218) 1.120 1.358 ( -1.145 -2.577 0.989) 2.988 1.427 ( 1.933 -2.128 0.437) 2.908 1.454 ( -0.815 -2.826 -0.452) 2.976 1.473 ( -0.300 -1.754 -2.328) 2.930 1.497 ( -2.276 -5.030 -5.576) 7.847 1.629 ( 1.605 2.124 -0.329) 2.683 1.658 ( -0.606 1.133 -3.198) 3.446 1.674 ( -0.584 1.640 -3.506) 3.915 1.688 ( -2.097 1.671 -4.750) 5.454 1.738 ( 2.184 2.900 0.911) 3.743 1.782 ( -1.087 6.023 2.256) 6.523 1.820 ( 1.525 6.403 3.302) 7.364 1.831 ( 0.779 -1.298 -0.510) 1.597 1.836 ( -0.444 0.000 0.043) 0.447 1.863 ( -0.688 2.677 1.306) 3.057 1.958 ( 1.761 0.188 -0.058) 1.772 1.971 ( 0.471 -0.330 -0.854) 1.030 2.126 ( 0.815 0.114 1.173) 1.433 2.146 ( -0.877 0.977 1.085) 1.703 2.235 ( 2.677 -0.771 -1.096) 2.994 2.304 ( -2.790 -2.665 -1.038) 3.995 2.329 ( 0.643 -1.247 -2.667) 3.014 2.395 ( -4.149 0.018 -2.517) 4.853 2.432 ( 1.641 -0.951 -2.343) 3.014 2.463 ( -0.479 -0.147 -2.810) 2.855 2.531 ( 0.342 -2.474 0.181) 2.504 2.546 ( -0.433 -0.636 -0.173) 0.788 2.657 ( 0.571 -3.626 1.054) 3.819 2.677 ( -0.698 -2.933 0.250) 3.025 2.732 ( 3.193 -3.817 -2.295) 5.480 2.754 ( 1.755 -3.381 0.577) 3.853 2.802 ( 1.506 -0.533 -0.219) 1.612 2.860 ( -1.922 -3.194 -1.503) 4.019 2.915 ( 1.709 2.327 0.890) 3.021 2.944 ( -0.217 1.499 0.709) 1.672 2.965 ( -1.620 1.903 -1.183) 2.765 2.980 ( -1.040 -0.560 -0.545) 1.300 3.010 ( -0.393 3.275 0.812) 3.397 3.024 ( -0.898 2.476 0.545) 2.689 3.044 ( -0.626 -2.338 0.210) 2.429 3.052 ( -0.111 -0.850 0.935) 1.268 3.100 ( -0.543 -1.286 1.331) 1.929 3.124 ( -1.205 -2.357 1.237) 2.922 3.140 ( 0.600 -0.378 -0.302) 0.771 3.157 ( -0.606 -0.879 0.421) 1.147 3.230 ( -0.490 0.093 -1.740) 1.810 3.237 ( -1.147 1.926 -0.786) 2.375 3.288 ( 1.178 0.763 -0.185) 1.416 3.299 ( 0.277 -0.215 -0.326) 0.479 3.337 ( 2.122 0.269 0.236) 2.152 3.363 ( 1.849 0.730 1.286) 2.368 3.423 ( -0.146 0.786 0.989) 1.272 3.451 ( -0.448 -0.709 0.646) 1.059 3.484 ( 0.851 2.892 1.093) 3.207 3.520 ( -2.103 3.552 1.963) 4.571 3.590 ( 0.559 -0.278 2.129) 2.219 3.606 ( -0.849 1.331 1.006) 1.872 3.634 ( 2.002 -0.168 1.297) 2.391 3.655 ( 0.320 -0.375 1.126) 1.229 3.689 ( 0.093 0.555 0.526) 0.770 3.695 ( -0.427 -0.705 1.610) 1.809 3.713 ( 1.245 -0.400 0.212) 1.325 3.734 ( -0.607 -1.072 -0.461) 1.316 3.776 ( 0.678 -1.721 -0.963) 2.086 3.801 ( -0.509 -2.375 -0.358) 2.456 3.893 ( 0.443 2.643 -1.339) 2.996 3.917 ( -1.346 0.974 -0.299) 1.688 3.931 ( 1.258 0.854 -2.299) 2.756 3.955 ( -0.416 0.810 -2.917) 3.056 4.142 ( 0.924 1.098 -0.893) 1.691 4.157 ( -0.193 0.689 0.550) 0.903 4.198 ( 0.326 -0.428 -1.953) 2.026 4.215 ( -0.954 -0.967 -0.375) 1.410 4.752 ( 1.106 0.234 -1.232) 1.672 4.782 ( -0.983 -0.024 -1.561) 1.845 4.794 ( 0.437 -1.065 -0.023) 1.152 4.802 ( -0.099 0.642 1.390) 1.535 4.842 ( 0.272 -0.447 -0.396) 0.656 4.862 ( -1.178 1.682 1.089) 2.325 4.899 ( 2.556 -0.939 1.460) 3.089 4.947 ( -0.715 -0.576 -3.075) 3.209 4.967 ( 0.053 2.512 -1.011) 2.708 5.000 ( -3.073 0.281 3.510) 4.674 5.068 ( 0.056 -1.748 1.850) 2.546 5.076 ( -0.400 -1.642 1.620) 2.341 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 -3.649 6.694) 7.624 0.698 ( 0.000 3.649 6.694) 7.624 0.757 ( 0.000 -1.447 0.335) 1.485 0.757 ( 0.000 1.447 0.335) 1.485 0.779 ( 0.000 -9.198 0.620) 9.219 0.779 ( 0.000 9.198 0.620) 9.219 0.920 ( 0.000 -0.033 2.761) 2.762 0.920 ( 0.000 0.033 2.761) 2.762 0.959 ( 0.000 -1.068 2.129) 2.382 0.959 ( 0.000 1.068 2.129) 2.382 1.019 ( 0.000 -3.798 -3.766) 5.349 1.019 ( 0.000 3.798 -3.766) 5.349 1.035 ( 0.000 -1.614 1.598) 2.271 1.035 ( 0.000 1.614 1.598) 2.271 1.137 ( 0.000 -3.575 1.829) 4.016 1.137 ( 0.000 3.575 1.829) 4.016 1.207 ( 0.000 -6.772 -0.277) 6.778 1.207 ( 0.000 6.772 -0.277) 6.778 1.254 ( 0.000 -1.575 -0.767) 1.752 1.254 ( 0.000 1.575 -0.767) 1.752 1.272 ( 0.000 -3.033 -1.928) 3.594 1.272 ( 0.000 3.033 -1.928) 3.594 1.385 ( 0.000 -2.535 1.888) 3.161 1.385 ( 0.000 2.535 1.888) 3.161 1.410 ( 0.000 -2.782 -3.040) 4.121 1.410 ( 0.000 2.782 -3.040) 4.121 1.462 ( 0.000 -1.006 -2.111) 2.338 1.462 ( 0.000 1.006 -2.111) 2.338 1.666 ( 0.000 -1.334 -3.659) 3.895 1.666 ( 0.000 1.334 -3.659) 3.895 1.700 ( 0.000 -2.596 -1.545) 3.021 1.700 ( 0.000 2.596 -1.545) 3.021 1.756 ( 0.000 -0.687 -1.592) 1.734 1.756 ( 0.000 0.687 -1.592) 1.734 1.870 ( 0.000 -1.027 -0.007) 1.027 1.870 ( 0.000 1.027 -0.007) 1.027 1.896 ( 0.000 -2.423 1.927) 3.095 1.896 ( 0.000 2.423 1.927) 3.095 1.938 ( 0.000 -1.100 2.249) 2.504 1.938 ( 0.000 1.100 2.249) 2.504 2.151 ( 0.000 -2.529 0.286) 2.545 2.151 ( 0.000 2.529 0.286) 2.545 2.261 ( 0.000 -3.939 -1.098) 4.089 2.261 ( 0.000 3.939 -1.098) 4.089 2.327 ( 0.000 -4.002 -2.400) 4.667 2.327 ( 0.000 4.002 -2.400) 4.667 2.441 ( 0.000 -0.000 -4.166) 4.166 2.441 ( 0.000 0.000 -4.166) 4.166 2.525 ( 0.000 -1.093 1.574) 1.916 2.525 ( 0.000 1.093 1.574) 1.916 2.613 ( 0.000 -1.544 3.047) 3.416 2.613 ( 0.000 1.544 3.047) 3.416 2.675 ( 0.000 -1.187 -0.403) 1.254 2.675 ( 0.000 1.187 -0.403) 1.254 2.827 ( 0.000 -1.935 0.164) 1.942 2.827 ( 0.000 1.935 0.164) 1.942 2.951 ( 0.000 -2.016 -1.218) 2.356 2.951 ( 0.000 2.016 -1.218) 2.356 2.996 ( 0.000 -1.085 1.365) 1.744 2.996 ( 0.000 1.085 1.365) 1.744 3.031 ( 0.000 -1.454 -1.529) 2.110 3.031 ( 0.000 1.454 -1.529) 2.110 3.075 ( 0.000 -0.016 1.876) 1.876 3.075 ( 0.000 0.016 1.876) 1.876 3.128 ( 0.000 -1.741 -0.950) 1.984 3.128 ( 0.000 1.741 -0.950) 1.984 3.141 ( 0.000 -1.554 0.673) 1.694 3.141 ( 0.000 1.554 0.673) 1.694 3.218 ( 0.000 -1.217 -1.159) 1.681 3.218 ( 0.000 1.217 -1.159) 1.681 3.300 ( 0.000 -0.364 -1.186) 1.240 3.300 ( 0.000 0.364 -1.186) 1.240 3.362 ( 0.000 -4.247 0.089) 4.248 3.362 ( 0.000 4.247 0.089) 4.248 3.372 ( 0.000 -2.385 0.759) 2.503 3.372 ( 0.000 2.385 0.759) 2.503 3.551 ( 0.000 -1.443 2.071) 2.524 3.551 ( 0.000 1.443 2.071) 2.524 3.609 ( 0.000 -1.290 1.854) 2.259 3.609 ( 0.000 1.290 1.854) 2.259 3.668 ( 0.000 -1.724 0.409) 1.772 3.668 ( 0.000 1.724 0.409) 1.772 3.682 ( 0.000 -2.731 0.443) 2.767 3.682 ( 0.000 2.731 0.443) 2.767 3.716 ( 0.000 -1.830 -1.592) 2.426 3.716 ( 0.000 1.830 -1.592) 2.426 3.734 ( 0.000 -0.684 -0.127) 0.696 3.734 ( 0.000 0.684 -0.127) 0.696 3.929 ( 0.000 -0.371 -0.756) 0.842 3.929 ( 0.000 0.371 -0.756) 0.842 3.952 ( 0.000 -0.644 -1.460) 1.595 3.952 ( 0.000 0.644 -1.460) 1.595 4.158 ( 0.000 -0.624 -0.998) 1.177 4.158 ( 0.000 0.624 -0.998) 1.177 4.204 ( 0.000 -0.753 -1.136) 1.363 4.204 ( 0.000 0.753 -1.136) 1.363 4.752 ( 0.000 -0.939 0.148) 0.951 4.752 ( 0.000 0.939 0.148) 0.951 4.820 ( 0.000 -0.989 -4.027) 4.146 4.820 ( 0.000 0.989 -4.027) 4.146 4.836 ( 0.000 -1.528 2.688) 3.092 4.836 ( 0.000 1.528 2.688) 3.092 4.931 ( 0.000 -2.244 -0.452) 2.289 4.931 ( 0.000 2.244 -0.452) 2.289 5.026 ( 0.000 -1.554 1.424) 2.108 5.026 ( 0.000 1.554 1.424) 2.108 5.037 ( 0.000 -0.818 2.667) 2.790 5.037 ( 0.000 0.818 2.667) 2.790 ======================= Grid point 38 (18/24) ======================= q-point: ( 0.33 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -0.093 -4.760 2.155) 5.226 0.679 ( -0.093 4.760 2.155) 5.226 0.727 ( -3.610 -8.125 2.343) 9.195 0.727 ( -3.610 8.125 2.343) 9.195 0.796 ( 3.225 -2.024 5.875) 7.001 0.796 ( 3.225 2.024 5.875) 7.001 0.884 ( -3.671 -1.218 4.306) 5.787 0.884 ( -3.671 1.218 4.306) 5.787 0.960 ( 1.414 -0.861 -0.721) 1.806 0.960 ( 1.414 0.861 -0.721) 1.806 0.994 ( -0.921 -0.599 1.342) 1.735 0.994 ( -0.921 0.599 1.342) 1.735 1.122 ( 3.350 -0.981 -1.361) 3.746 1.122 ( 3.350 0.981 -1.361) 3.746 1.155 ( 1.631 -3.280 2.666) 4.531 1.155 ( 1.631 3.280 2.666) 4.531 1.191 ( -0.050 -1.876 -2.150) 2.854 1.191 ( -0.050 1.876 -2.150) 2.854 1.244 ( -1.948 -2.981 -0.279) 3.572 1.244 ( -1.948 2.981 -0.279) 3.572 1.298 ( 1.498 -1.812 -2.522) 3.448 1.298 ( 1.498 1.812 -2.522) 3.448 1.342 ( -2.149 -2.187 0.084) 3.067 1.342 ( -2.149 2.187 0.084) 3.067 1.411 ( 0.363 -0.772 -3.677) 3.775 1.411 ( 0.363 0.772 -3.677) 3.775 1.441 ( -1.608 -1.730 -2.384) 3.355 1.441 ( -1.608 1.730 -2.384) 3.355 1.678 ( 0.762 -0.502 -3.086) 3.219 1.678 ( 0.762 0.502 -3.086) 3.219 1.693 ( -0.516 -2.375 -2.799) 3.707 1.693 ( -0.516 2.375 -2.799) 3.707 1.789 ( 2.362 -1.818 -0.119) 2.983 1.789 ( 2.362 1.818 -0.119) 2.983 1.841 ( -2.069 -0.912 0.449) 2.305 1.841 ( -2.069 0.912 0.449) 2.305 1.924 ( 1.724 -2.999 1.432) 3.744 1.924 ( 1.724 2.999 1.432) 3.744 1.947 ( 0.037 -1.825 1.472) 2.345 1.947 ( 0.037 1.825 1.472) 2.345 2.169 ( 1.823 -2.908 0.557) 3.477 2.169 ( 1.823 2.908 0.557) 3.477 2.225 ( -2.627 -3.678 -0.082) 4.520 2.225 ( -2.627 3.678 -0.082) 4.520 2.353 ( 2.046 -3.606 -2.636) 4.913 2.353 ( 2.046 3.606 -2.636) 4.913 2.409 ( -2.490 -1.803 -3.206) 4.441 2.409 ( -2.490 1.803 -3.206) 4.441 2.555 ( 2.153 -1.823 1.967) 3.439 2.555 ( 2.153 1.823 1.967) 3.439 2.602 ( -1.696 -2.122 2.922) 3.990 2.602 ( -1.696 2.122 2.922) 3.990 2.712 ( 3.828 -0.863 -1.686) 4.271 2.712 ( 3.828 0.863 -1.686) 4.271 2.800 ( -2.856 -1.211 -1.525) 3.457 2.800 ( -2.856 1.211 -1.525) 3.457 2.948 ( 0.326 -1.115 -0.266) 1.191 2.948 ( 0.326 1.115 -0.266) 1.191 2.980 ( -2.000 -0.976 1.251) 2.553 2.980 ( -2.000 0.976 1.251) 2.553 3.034 ( 0.266 -1.145 -0.408) 1.244 3.034 ( 0.266 1.145 -0.408) 1.244 3.055 ( -1.125 -2.007 0.709) 2.407 3.055 ( -1.125 2.007 0.709) 2.407 3.103 ( -0.078 -2.260 -0.286) 2.279 3.103 ( -0.078 2.260 -0.286) 2.279 3.119 ( -1.080 -2.434 0.837) 2.792 3.119 ( -1.080 2.434 0.837) 2.792 3.253 ( 1.629 -1.398 -1.801) 2.802 3.253 ( 1.629 1.398 -1.801) 2.802 3.284 ( -1.215 -1.251 -1.542) 2.328 3.284 ( -1.215 1.251 -1.542) 2.328 3.390 ( 1.887 -2.919 0.013) 3.476 3.390 ( 1.887 2.919 0.013) 3.476 3.406 ( 1.149 -2.174 0.468) 2.503 3.406 ( 1.149 2.174 0.468) 2.503 3.558 ( 1.187 -2.927 2.504) 4.030 3.558 ( 1.187 2.927 2.504) 4.030 3.596 ( -1.398 -2.659 2.461) 3.884 3.596 ( -1.398 2.659 2.461) 3.884 3.663 ( 0.065 -1.799 -0.143) 1.806 3.663 ( 0.065 1.799 -0.143) 1.806 3.676 ( -0.985 -2.913 -0.772) 3.170 3.676 ( -0.985 2.913 -0.772) 3.170 3.725 ( 1.366 -1.890 0.990) 2.533 3.725 ( 1.366 1.890 0.990) 2.533 3.746 ( -0.030 -1.731 0.141) 1.737 3.746 ( -0.030 1.731 0.141) 1.737 3.932 ( 0.674 -0.585 -1.237) 1.526 3.932 ( 0.674 0.585 -1.237) 1.526 3.951 ( -0.513 -1.157 -2.129) 2.477 3.951 ( -0.513 1.157 -2.129) 2.477 4.168 ( 0.862 -0.595 -0.727) 1.275 4.168 ( 0.862 0.595 -0.727) 1.275 4.191 ( -1.042 -0.630 -0.879) 1.501 4.191 ( -1.042 0.630 -0.879) 1.501 4.764 ( 1.081 -0.904 -0.324) 1.446 4.764 ( 1.081 0.904 -0.324) 1.446 4.795 ( -1.498 -0.710 -1.414) 2.179 4.795 ( -1.498 0.710 -1.414) 2.179 4.865 ( 1.911 -1.809 0.556) 2.689 4.865 ( 1.911 1.809 0.556) 2.689 4.910 ( -1.788 -2.316 0.141) 2.929 4.910 ( -1.788 2.316 0.141) 2.929 5.024 ( -0.022 -0.880 1.598) 1.824 5.024 ( -0.022 0.880 1.598) 1.824 5.030 ( -0.452 -1.053 1.949) 2.261 5.030 ( -0.452 1.053 1.949) 2.261 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 0.000 5.474) 5.474 0.679 ( 0.000 0.000 -8.679) 8.679 0.746 ( 0.000 0.000 1.126) 1.126 0.772 ( 0.000 0.000 2.303) 2.303 0.856 ( 0.000 0.000 4.603) 4.603 0.886 ( 0.000 0.000 8.023) 8.023 0.906 ( 0.000 0.000 3.692) 3.692 0.941 ( 0.000 0.000 2.494) 2.494 0.965 ( 0.000 0.000 -4.797) 4.797 0.982 ( 0.000 0.000 2.412) 2.412 1.008 ( 0.000 0.000 -4.813) 4.813 1.035 ( 0.000 0.000 -2.593) 2.593 1.036 ( 0.000 0.000 2.067) 2.067 1.074 ( 0.000 0.000 -1.041) 1.041 1.102 ( 0.000 0.000 0.370) 0.370 1.137 ( 0.000 0.000 -2.518) 2.518 1.160 ( 0.000 0.000 -6.728) 6.728 1.172 ( 0.000 0.000 -1.554) 1.554 1.254 ( 0.000 0.000 -0.180) 0.180 1.262 ( 0.000 0.000 -2.840) 2.840 1.275 ( 0.000 0.000 3.424) 3.424 1.315 ( 0.000 0.000 -1.257) 1.257 1.334 ( 0.000 0.000 4.547) 4.547 1.355 ( 0.000 0.000 -0.954) 0.954 1.450 ( 0.000 0.000 -1.421) 1.421 1.454 ( 0.000 0.000 -3.670) 3.670 1.525 ( 0.000 0.000 3.850) 3.850 1.576 ( 0.000 0.000 2.612) 2.612 1.579 ( 0.000 0.000 -2.658) 2.658 1.599 ( 0.000 0.000 2.470) 2.470 1.617 ( 0.000 0.000 -1.923) 1.923 1.688 ( 0.000 0.000 -1.433) 1.433 1.714 ( 0.000 0.000 2.608) 2.608 1.736 ( 0.000 0.000 3.026) 3.026 1.774 ( 0.000 0.000 4.527) 4.527 1.831 ( 0.000 0.000 -1.472) 1.472 1.854 ( 0.000 0.000 0.250) 0.250 1.857 ( 0.000 0.000 0.281) 0.281 1.901 ( 0.000 0.000 -2.167) 2.167 1.952 ( 0.000 0.000 -4.432) 4.432 2.126 ( 0.000 0.000 0.059) 0.059 2.135 ( 0.000 0.000 0.358) 0.358 2.198 ( 0.000 0.000 3.163) 3.163 2.298 ( 0.000 0.000 -4.972) 4.972 2.348 ( 0.000 0.000 1.300) 1.300 2.393 ( 0.000 0.000 -4.088) 4.088 2.404 ( 0.000 0.000 0.914) 0.914 2.425 ( 0.000 0.000 -1.432) 1.432 2.530 ( 0.000 0.000 -0.067) 0.067 2.551 ( 0.000 0.000 -2.176) 2.176 2.718 ( 0.000 0.000 0.555) 0.555 2.736 ( 0.000 0.000 -0.595) 0.595 2.752 ( 0.000 0.000 1.705) 1.705 2.798 ( 0.000 0.000 -2.439) 2.439 2.814 ( 0.000 0.000 2.261) 2.261 2.841 ( 0.000 0.000 0.086) 0.086 2.845 ( 0.000 0.000 -0.297) 0.297 2.870 ( 0.000 0.000 -3.721) 3.721 2.946 ( 0.000 0.000 2.115) 2.115 2.951 ( 0.000 0.000 0.698) 0.698 2.993 ( 0.000 0.000 0.941) 0.941 3.032 ( 0.000 0.000 -1.854) 1.854 3.104 ( 0.000 0.000 4.703) 4.703 3.121 ( 0.000 0.000 0.659) 0.659 3.140 ( 0.000 0.000 0.835) 0.835 3.150 ( 0.000 0.000 -1.991) 1.991 3.154 ( 0.000 0.000 -0.615) 0.615 3.158 ( 0.000 0.000 -0.857) 0.857 3.202 ( 0.000 0.000 -0.358) 0.358 3.248 ( 0.000 0.000 -3.592) 3.592 3.268 ( 0.000 0.000 2.895) 2.895 3.318 ( 0.000 0.000 -1.608) 1.608 3.350 ( 0.000 0.000 3.087) 3.087 3.381 ( 0.000 0.000 -0.035) 0.035 3.429 ( 0.000 0.000 4.059) 4.059 3.452 ( 0.000 0.000 0.364) 0.364 3.469 ( 0.000 0.000 -1.170) 1.170 3.511 ( 0.000 0.000 -4.088) 4.088 3.604 ( 0.000 0.000 0.303) 0.303 3.608 ( 0.000 0.000 7.871) 7.871 3.621 ( 0.000 0.000 -1.287) 1.287 3.720 ( 0.000 0.000 2.277) 2.277 3.723 ( 0.000 0.000 3.339) 3.339 3.732 ( 0.000 0.000 2.377) 2.377 3.762 ( 0.000 0.000 1.876) 1.876 3.770 ( 0.000 0.000 -2.821) 2.821 3.776 ( 0.000 0.000 -2.096) 2.096 3.796 ( 0.000 0.000 -2.099) 2.099 3.830 ( 0.000 0.000 -1.522) 1.522 3.831 ( 0.000 0.000 -3.982) 3.982 3.880 ( 0.000 0.000 2.122) 2.122 3.915 ( 0.000 0.000 -1.388) 1.388 4.107 ( 0.000 0.000 0.529) 0.529 4.137 ( 0.000 0.000 -2.397) 2.397 4.188 ( 0.000 0.000 1.749) 1.749 4.222 ( 0.000 0.000 -1.528) 1.528 4.745 ( 0.000 0.000 2.025) 2.025 4.775 ( 0.000 0.000 0.717) 0.717 4.800 ( 0.000 0.000 1.225) 1.225 4.813 ( 0.000 0.000 -4.892) 4.892 4.813 ( 0.000 0.000 -0.081) 0.081 4.842 ( 0.000 0.000 -5.237) 5.237 4.878 ( 0.000 0.000 0.637) 0.637 4.880 ( 0.000 0.000 0.258) 0.258 4.987 ( 0.000 0.000 4.766) 4.766 5.046 ( 0.000 0.000 -1.338) 1.338 5.127 ( 0.000 0.000 1.075) 1.075 5.135 ( 0.000 0.000 0.208) 0.208 ======================= Grid point 46 (20/24) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 6.964 0.000 6.900) 9.804 0.734 ( 0.477 0.000 -1.367) 1.447 0.745 ( 0.260 0.000 1.082) 1.113 0.765 ( -1.208 0.000 -0.150) 1.218 0.860 ( 0.751 0.000 2.576) 2.683 0.872 ( 3.118 0.000 6.199) 6.939 0.953 ( -2.092 0.000 -0.758) 2.226 0.953 ( -2.918 0.000 -3.429) 4.503 0.959 ( 1.685 0.000 1.567) 2.300 0.969 ( -0.495 0.000 -0.406) 0.641 0.986 ( -0.248 0.000 -1.278) 1.302 1.003 ( 0.534 0.000 -0.659) 0.849 1.029 ( 0.679 0.000 1.406) 1.562 1.044 ( -0.675 0.000 2.926) 3.003 1.081 ( -3.204 0.000 -1.552) 3.560 1.126 ( -3.764 0.000 0.224) 3.771 1.138 ( 1.541 0.000 -1.833) 2.395 1.168 ( -0.942 0.000 -3.832) 3.947 1.259 ( 0.701 0.000 -0.771) 1.042 1.269 ( 0.126 0.000 -2.460) 2.463 1.277 ( 0.115 0.000 2.034) 2.037 1.292 ( -1.481 0.000 0.969) 1.770 1.356 ( 1.528 0.000 -3.158) 3.508 1.364 ( 0.718 0.000 -2.837) 2.927 1.463 ( 0.435 0.000 -0.541) 0.694 1.474 ( 0.942 0.000 1.526) 1.794 1.509 ( 1.233 0.000 1.192) 1.715 1.561 ( -0.920 0.000 -1.695) 1.928 1.582 ( -1.202 0.000 -0.220) 1.222 1.609 ( 2.240 0.000 1.903) 2.939 1.627 ( -4.482 0.000 -2.472) 5.118 1.633 ( 0.537 0.000 -0.585) 0.794 1.747 ( 2.400 0.000 4.753) 5.325 1.771 ( 0.364 0.000 3.449) 3.468 1.778 ( 1.149 0.000 5.453) 5.573 1.810 ( -2.438 0.000 0.205) 2.447 1.838 ( 0.035 0.000 -0.271) 0.273 1.849 ( -0.769 0.000 -0.677) 1.024 1.905 ( -0.019 0.000 -5.105) 5.105 1.926 ( -0.842 0.000 -4.291) 4.373 2.129 ( 0.623 0.000 0.743) 0.970 2.144 ( -0.439 0.000 -0.693) 0.821 2.234 ( 3.083 0.000 1.374) 3.375 2.288 ( -0.920 0.000 -2.761) 2.910 2.352 ( -0.186 0.000 0.358) 0.404 2.365 ( -1.774 0.000 -1.743) 2.487 2.399 ( 0.054 0.000 0.641) 0.643 2.414 ( -0.964 0.000 -0.824) 1.268 2.524 ( 0.507 0.000 -0.715) 0.876 2.548 ( -0.883 0.000 -2.934) 3.064 2.697 ( -0.174 0.000 1.069) 1.083 2.724 ( -1.327 0.000 1.019) 1.673 2.742 ( 0.666 0.000 -1.358) 1.513 2.791 ( -1.740 0.000 -3.172) 3.618 2.860 ( 1.016 0.000 0.259) 1.048 2.865 ( 2.029 0.000 0.724) 2.154 2.865 ( 0.746 0.000 -0.325) 0.814 2.877 ( 1.055 0.000 -1.022) 1.469 2.946 ( 1.335 0.000 1.201) 1.795 2.962 ( 0.554 0.000 0.074) 0.559 3.006 ( 0.313 0.000 0.617) 0.692 3.021 ( -1.351 0.000 -0.682) 1.513 3.109 ( 0.618 0.000 1.879) 1.978 3.124 ( -0.632 0.000 1.156) 1.318 3.132 ( -0.952 0.000 -0.445) 1.051 3.136 ( -1.293 0.000 0.585) 1.419 3.141 ( 0.679 0.000 0.274) 0.732 3.152 ( -0.328 0.000 -0.908) 0.965 3.212 ( 1.665 0.000 1.815) 2.463 3.255 ( -0.937 0.000 -0.659) 1.145 3.280 ( 1.045 0.000 0.974) 1.429 3.307 ( -1.074 0.000 -1.386) 1.754 3.359 ( 1.329 0.000 1.235) 1.814 3.384 ( -0.169 0.000 -0.579) 0.603 3.446 ( -0.108 0.000 -0.100) 0.148 3.460 ( 2.801 0.000 5.166) 5.876 3.460 ( -0.880 0.000 -1.388) 1.644 3.524 ( -1.401 0.000 1.838) 2.311 3.601 ( 1.940 0.000 0.755) 2.082 3.603 ( 0.218 0.000 0.735) 0.766 3.615 ( -0.580 0.000 -0.253) 0.633 3.687 ( -3.891 0.000 -2.686) 4.728 3.724 ( 0.502 0.000 2.550) 2.599 3.731 ( 0.357 0.000 0.417) 0.549 3.743 ( -1.157 0.000 1.131) 1.618 3.754 ( -1.469 0.000 -1.727) 2.267 3.765 ( 0.838 0.000 -0.371) 0.916 3.783 ( -0.304 0.000 -0.480) 0.568 3.856 ( 1.908 0.000 -0.937) 2.125 3.872 ( 0.843 0.000 -1.596) 1.805 3.899 ( 1.214 0.000 1.404) 1.856 3.916 ( -0.220 0.000 -0.328) 0.394 4.128 ( 1.563 0.000 0.486) 1.637 4.149 ( 0.438 0.000 -1.192) 1.270 4.179 ( -0.232 0.000 0.336) 0.408 4.203 ( -1.531 0.000 -1.596) 2.212 4.749 ( 0.422 0.000 1.803) 1.851 4.763 ( -0.798 0.000 1.162) 1.410 4.810 ( 0.722 0.000 0.861) 1.124 4.818 ( 0.163 0.000 0.054) 0.172 4.820 ( 0.583 0.000 -5.076) 5.109 4.834 ( -0.637 0.000 -5.267) 5.305 4.870 ( -0.423 0.000 0.700) 0.818 4.872 ( -0.534 0.000 0.360) 0.644 5.006 ( 1.612 0.000 3.656) 3.995 5.041 ( -0.894 0.000 0.126) 0.903 5.115 ( -0.771 0.000 0.873) 1.165 5.118 ( -0.837 0.000 0.552) 1.003 ======================= Grid point 48 (21/24) ======================= q-point: ( 0.00 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 0.000 4.483 2.619) 5.192 0.692 ( 0.000 0.976 -6.821) 6.890 0.779 ( 0.000 0.764 0.124) 0.774 0.806 ( 0.000 -1.749 -2.054) 2.698 0.851 ( 0.000 -0.685 2.753) 2.836 0.864 ( 0.000 -2.531 5.183) 5.768 0.894 ( 0.000 1.973 1.318) 2.373 0.924 ( 0.000 4.990 6.509) 8.202 0.976 ( 0.000 -1.413 -1.608) 2.140 0.989 ( 0.000 -1.138 2.679) 2.910 1.019 ( 0.000 4.482 0.226) 4.488 1.052 ( 0.000 -1.142 0.057) 1.143 1.059 ( 0.000 -3.519 -0.963) 3.648 1.068 ( 0.000 0.709 0.216) 0.741 1.104 ( 0.000 0.921 -1.651) 1.890 1.124 ( 0.000 5.609 -0.548) 5.635 1.185 ( 0.000 1.950 -0.280) 1.970 1.197 ( 0.000 0.163 2.136) 2.142 1.226 ( 0.000 0.737 -3.816) 3.886 1.254 ( 0.000 -0.657 -1.033) 1.224 1.284 ( 0.000 -2.467 0.034) 2.468 1.316 ( 0.000 -0.294 0.715) 0.773 1.343 ( 0.000 0.552 -0.047) 0.554 1.344 ( 0.000 -0.607 -3.003) 3.064 1.440 ( 0.000 -2.003 -2.113) 2.911 1.442 ( 0.000 -3.513 2.171) 4.130 1.503 ( 0.000 -0.587 3.929) 3.973 1.527 ( 0.000 -0.347 1.729) 1.764 1.578 ( 0.000 -2.333 -0.428) 2.372 1.587 ( 0.000 0.054 0.998) 0.999 1.646 ( 0.000 -1.378 -2.472) 2.830 1.671 ( 0.000 -4.530 -5.528) 7.147 1.728 ( 0.000 2.569 0.106) 2.571 1.735 ( 0.000 3.446 -0.514) 3.484 1.797 ( 0.000 3.655 1.069) 3.808 1.827 ( 0.000 -0.038 -1.132) 1.132 1.869 ( 0.000 2.248 0.873) 2.412 1.889 ( 0.000 4.691 0.751) 4.750 1.961 ( 0.000 0.653 1.007) 1.201 1.965 ( 0.000 0.373 -0.088) 0.383 2.134 ( 0.000 0.728 0.651) 0.977 2.150 ( 0.000 1.132 -0.793) 1.382 2.206 ( 0.000 1.062 1.620) 1.937 2.267 ( 0.000 -2.350 -4.236) 4.844 2.329 ( 0.000 -1.983 1.483) 2.476 2.374 ( 0.000 -1.660 -3.014) 3.440 2.399 ( 0.000 -1.064 -1.043) 1.490 2.402 ( 0.000 -2.296 -1.700) 2.857 2.553 ( 0.000 1.299 1.107) 1.707 2.555 ( 0.000 1.815 0.791) 1.979 2.662 ( 0.000 -3.509 -0.274) 3.520 2.665 ( 0.000 -3.889 -0.578) 3.931 2.730 ( 0.000 -2.895 2.329) 3.715 2.744 ( 0.000 0.113 0.867) 0.874 2.791 ( 0.000 -0.825 0.771) 1.129 2.848 ( 0.000 -1.525 -3.785) 4.081 2.906 ( 0.000 2.347 0.831) 2.490 2.924 ( 0.000 0.952 -1.308) 1.618 2.968 ( 0.000 1.105 1.056) 1.528 2.976 ( 0.000 1.247 0.771) 1.466 3.003 ( 0.000 2.683 -1.240) 2.956 3.012 ( 0.000 -0.541 -2.073) 2.143 3.086 ( 0.000 -0.886 1.731) 1.945 3.102 ( 0.000 -1.341 -0.090) 1.344 3.127 ( 0.000 -1.467 0.642) 1.601 3.135 ( 0.000 -0.219 -0.552) 0.594 3.150 ( 0.000 -1.156 0.894) 1.461 3.168 ( 0.000 -0.038 -0.667) 0.668 3.194 ( 0.000 0.138 0.783) 0.795 3.251 ( 0.000 -1.669 -3.658) 4.021 3.277 ( 0.000 1.295 0.828) 1.537 3.281 ( 0.000 -0.699 0.538) 0.882 3.342 ( 0.000 -0.449 2.743) 2.780 3.363 ( 0.000 -0.215 1.110) 1.130 3.443 ( 0.000 -2.266 0.356) 2.294 3.452 ( 0.000 -1.550 -0.223) 1.566 3.488 ( 0.000 4.006 1.274) 4.204 3.539 ( 0.000 2.625 -3.273) 4.196 3.597 ( 0.000 1.077 1.491) 1.839 3.615 ( 0.000 -0.640 -0.547) 0.842 3.643 ( 0.000 1.170 3.226) 3.432 3.688 ( 0.000 -1.317 2.582) 2.899 3.706 ( 0.000 -2.078 -1.268) 2.435 3.722 ( 0.000 -0.157 2.463) 2.468 3.729 ( 0.000 -0.960 -1.094) 1.455 3.760 ( 0.000 -2.219 1.085) 2.470 3.773 ( 0.000 -1.162 1.116) 1.611 3.775 ( 0.000 -1.641 -1.585) 2.282 3.863 ( 0.000 3.383 -1.115) 3.563 3.865 ( 0.000 3.508 -1.914) 3.996 3.922 ( 0.000 1.523 0.127) 1.529 3.932 ( 0.000 0.712 -0.573) 0.914 4.117 ( 0.000 0.804 0.191) 0.827 4.142 ( 0.000 0.234 -2.269) 2.281 4.185 ( 0.000 -0.120 1.455) 1.460 4.213 ( 0.000 -0.780 -1.254) 1.477 4.737 ( 0.000 -0.381 0.988) 1.059 4.752 ( 0.000 -0.769 -0.493) 0.913 4.769 ( 0.000 -1.926 -1.782) 2.624 4.785 ( 0.000 -1.991 -3.229) 3.793 4.838 ( 0.000 2.133 1.682) 2.716 4.874 ( 0.000 1.540 -1.940) 2.477 4.899 ( 0.000 1.332 0.483) 1.417 4.905 ( 0.000 0.777 -0.633) 1.002 5.007 ( 0.000 1.962 3.517) 4.027 5.050 ( 0.000 0.438 -0.688) 0.816 5.110 ( 0.000 -1.472 1.117) 1.847 5.115 ( 0.000 -1.642 0.761) 1.810 ======================= Grid point 49 (22/24) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 4.201 2.243 4.895) 6.830 0.719 ( -0.618 0.244 0.302) 0.730 0.790 ( 1.263 0.704 1.134) 1.837 0.794 ( -0.865 0.694 0.495) 1.215 0.852 ( 1.994 0.655 0.446) 2.146 0.886 ( -0.434 -2.449 -0.636) 2.567 0.917 ( 0.972 0.913 3.690) 3.923 0.931 ( -0.673 -0.112 0.697) 0.975 0.961 ( -1.037 -0.641 -0.136) 1.227 0.977 ( 1.815 0.820 -1.000) 2.229 1.006 ( -0.735 0.276 1.468) 1.665 1.042 ( 0.126 4.756 -0.268) 4.765 1.064 ( 0.334 1.642 3.918) 4.262 1.085 ( 0.676 2.121 1.624) 2.755 1.118 ( -0.948 2.078 -0.104) 2.286 1.126 ( 1.659 2.026 -0.948) 2.785 1.174 ( -1.738 1.640 -3.197) 3.992 1.177 ( -3.429 0.964 0.297) 3.574 1.241 ( 0.823 -1.089 -0.423) 1.429 1.245 ( 1.753 -0.981 -1.683) 2.620 1.281 ( 0.159 -1.394 1.259) 1.885 1.293 ( -1.380 0.763 -1.183) 1.971 1.336 ( 0.233 -1.377 -3.055) 3.359 1.348 ( 0.065 -1.406 -1.477) 2.040 1.423 ( -0.662 -3.500 -0.039) 3.562 1.451 ( -1.154 -1.583 0.120) 1.963 1.460 ( -0.326 -4.103 4.871) 6.377 1.500 ( -2.365 -2.765 0.742) 3.714 1.572 ( -0.260 0.343 -1.323) 1.391 1.601 ( -2.495 -1.294 -2.977) 4.094 1.602 ( 0.876 -1.202 -1.840) 2.366 1.632 ( -1.521 -0.586 -2.828) 3.264 1.763 ( 2.347 2.103 1.305) 3.410 1.793 ( 0.182 0.453 -1.005) 1.117 1.815 ( 2.519 2.850 0.250) 3.812 1.831 ( 0.170 0.103 -0.510) 0.547 1.870 ( 0.651 3.157 1.255) 3.459 1.897 ( -0.035 4.209 0.166) 4.212 1.941 ( -0.663 1.250 -0.354) 1.459 1.954 ( -1.126 1.731 -0.615) 2.155 2.143 ( 0.620 1.303 0.768) 1.634 2.153 ( -0.199 1.295 -0.168) 1.321 2.231 ( 2.090 -0.098 0.717) 2.212 2.263 ( -0.373 -1.617 -2.270) 2.812 2.326 ( -0.168 -1.454 1.268) 1.937 2.355 ( -1.708 -0.658 -1.603) 2.433 2.395 ( 0.785 -1.777 -0.638) 2.044 2.413 ( 0.076 -2.041 -2.063) 2.903 2.549 ( 0.268 2.099 1.162) 2.414 2.559 ( -0.302 3.405 0.474) 3.451 2.663 ( 0.069 -2.968 0.327) 2.987 2.676 ( -0.099 -2.592 -0.653) 2.674 2.697 ( -0.047 -1.850 -0.110) 1.854 2.739 ( -2.088 -1.936 -2.793) 3.989 2.806 ( 1.567 -3.801 1.330) 4.321 2.831 ( -0.434 -3.641 -1.073) 3.821 2.932 ( 1.538 1.869 0.556) 2.483 2.944 ( 0.907 1.902 -0.842) 2.269 2.971 ( 0.480 1.911 1.651) 2.570 2.989 ( 0.297 0.809 1.833) 2.025 3.003 ( 0.886 2.332 -1.272) 2.800 3.025 ( 0.327 0.660 -1.246) 1.447 3.050 ( -2.772 -2.758 0.871) 4.006 3.061 ( -1.986 -1.560 -0.251) 2.538 3.130 ( 0.163 -1.238 0.292) 1.282 3.136 ( 0.245 -1.270 -0.300) 1.328 3.145 ( 0.052 -0.989 2.185) 2.399 3.162 ( -0.749 0.659 -0.032) 0.998 3.207 ( 0.801 0.088 0.436) 0.917 3.242 ( -2.013 -0.939 -0.213) 2.232 3.267 ( 0.646 -2.446 -1.533) 2.958 3.281 ( -0.195 -0.615 -1.056) 1.238 3.359 ( 1.633 0.400 1.778) 2.448 3.380 ( 0.679 0.510 0.052) 0.851 3.436 ( -0.438 -0.879 0.427) 1.071 3.448 ( -0.699 -1.321 -0.651) 1.630 3.514 ( 2.192 3.516 2.182) 4.683 3.554 ( -0.200 2.336 -0.262) 2.359 3.608 ( 1.168 0.759 0.371) 1.441 3.618 ( -0.107 0.560 0.002) 0.570 3.627 ( 0.147 0.985 1.324) 1.656 3.672 ( -1.743 -1.007 -1.211) 2.350 3.703 ( -0.089 -1.217 0.132) 1.227 3.713 ( -0.490 -2.075 -0.147) 2.137 3.740 ( 0.242 0.190 1.720) 1.747 3.749 ( -0.886 0.464 1.802) 2.061 3.772 ( 0.869 -0.086 0.100) 0.879 3.783 ( 0.171 -0.744 -1.280) 1.491 3.879 ( 1.593 2.173 0.115) 2.697 3.894 ( 1.191 1.596 -1.280) 2.368 3.917 ( -0.531 0.653 0.227) 0.872 3.924 ( -0.611 0.693 -0.491) 1.046 4.134 ( 1.364 0.545 0.204) 1.483 4.154 ( 0.543 0.326 -1.563) 1.686 4.174 ( -0.472 -0.357 0.572) 0.823 4.195 ( -1.406 -0.654 -1.336) 2.047 4.740 ( 0.267 -0.440 0.664) 0.840 4.748 ( -0.376 -0.649 -0.102) 0.757 4.773 ( 0.324 -1.980 -2.112) 2.913 4.781 ( -0.332 -1.978 -2.767) 3.418 4.848 ( 0.935 2.010 1.024) 2.442 4.870 ( -0.645 1.895 -0.984) 2.231 4.893 ( -0.060 1.138 -0.074) 1.142 4.900 ( -0.394 1.083 -0.845) 1.429 5.018 ( 1.045 1.289 2.990) 3.420 5.044 ( -0.783 0.413 0.512) 1.023 5.099 ( -0.671 -1.313 1.017) 1.791 5.102 ( -0.656 -1.413 0.751) 1.729 ======================= Grid point 51 (23/24) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -3.111 -3.057) 4.362 0.680 ( 0.000 3.111 -3.057) 4.362 0.768 ( 0.000 -0.315 -1.688) 1.717 0.768 ( 0.000 0.315 -1.688) 1.717 0.836 ( 0.000 -0.442 3.186) 3.217 0.836 ( 0.000 0.442 3.186) 3.217 0.953 ( 0.000 -0.596 -1.593) 1.701 0.953 ( 0.000 0.596 -1.593) 1.701 0.974 ( 0.000 -3.038 4.415) 5.359 0.974 ( 0.000 3.038 4.415) 5.359 1.038 ( 0.000 -0.314 0.200) 0.372 1.038 ( 0.000 0.314 0.200) 0.372 1.083 ( 0.000 -3.814 5.989) 7.100 1.083 ( 0.000 3.814 5.989) 7.100 1.188 ( 0.000 -1.854 -1.253) 2.238 1.188 ( 0.000 1.854 -1.253) 2.238 1.199 ( 0.000 -3.377 0.341) 3.394 1.199 ( 0.000 3.377 0.341) 3.394 1.242 ( 0.000 -0.287 -0.677) 0.736 1.242 ( 0.000 0.287 -0.677) 0.736 1.278 ( 0.000 -2.940 3.072) 4.252 1.278 ( 0.000 2.940 3.072) 4.252 1.330 ( 0.000 -0.189 -5.384) 5.387 1.330 ( 0.000 0.189 -5.384) 5.387 1.366 ( 0.000 -1.999 1.031) 2.249 1.366 ( 0.000 1.999 1.031) 2.249 1.512 ( 0.000 -1.132 2.770) 2.992 1.512 ( 0.000 1.132 2.770) 2.992 1.590 ( 0.000 -0.960 -5.307) 5.394 1.590 ( 0.000 0.960 -5.307) 5.394 1.616 ( 0.000 -0.490 -2.916) 2.957 1.616 ( 0.000 0.490 -2.916) 2.957 1.744 ( 0.000 -0.738 0.063) 0.741 1.744 ( 0.000 0.738 0.063) 0.741 1.889 ( 0.000 -0.950 1.376) 1.672 1.889 ( 0.000 0.950 1.376) 1.672 1.920 ( 0.000 -0.138 0.669) 0.683 1.920 ( 0.000 0.138 0.669) 0.683 1.952 ( 0.000 -2.347 -0.742) 2.461 1.952 ( 0.000 2.347 -0.742) 2.461 2.158 ( 0.000 -0.888 0.338) 0.950 2.158 ( 0.000 0.888 0.338) 0.950 2.236 ( 0.000 -0.027 -0.697) 0.698 2.236 ( 0.000 0.027 -0.697) 0.698 2.299 ( 0.000 -2.670 -0.787) 2.784 2.299 ( 0.000 2.670 -0.787) 2.784 2.380 ( 0.000 -0.185 -1.659) 1.669 2.380 ( 0.000 0.185 -1.659) 1.669 2.577 ( 0.000 -0.420 2.960) 2.990 2.577 ( 0.000 0.420 2.960) 2.990 2.627 ( 0.000 -0.973 -1.597) 1.870 2.627 ( 0.000 0.973 -1.597) 1.870 2.715 ( 0.000 -1.956 4.071) 4.517 2.715 ( 0.000 1.956 4.071) 4.517 2.803 ( 0.000 -1.980 -2.684) 3.335 2.803 ( 0.000 1.980 -2.684) 3.335 2.918 ( 0.000 -0.070 -1.334) 1.335 2.918 ( 0.000 0.070 -1.334) 1.335 2.989 ( 0.000 -0.519 -1.536) 1.622 2.989 ( 0.000 0.519 -1.536) 1.622 3.029 ( 0.000 -1.730 0.822) 1.915 3.029 ( 0.000 1.730 0.822) 1.915 3.099 ( 0.000 -0.973 0.994) 1.391 3.099 ( 0.000 0.973 0.994) 1.391 3.109 ( 0.000 -1.502 -0.541) 1.597 3.109 ( 0.000 1.502 -0.541) 1.597 3.138 ( 0.000 -1.373 -0.670) 1.528 3.138 ( 0.000 1.373 -0.670) 1.528 3.216 ( 0.000 -1.173 0.151) 1.182 3.216 ( 0.000 1.173 0.151) 1.182 3.284 ( 0.000 -0.596 -0.339) 0.686 3.284 ( 0.000 0.596 -0.339) 0.686 3.366 ( 0.000 -1.105 0.259) 1.135 3.366 ( 0.000 1.105 0.259) 1.135 3.403 ( 0.000 -0.379 1.699) 1.741 3.403 ( 0.000 0.379 1.699) 1.741 3.577 ( 0.000 -3.160 0.781) 3.255 3.577 ( 0.000 3.160 0.781) 3.255 3.604 ( 0.000 -2.051 -1.645) 2.629 3.604 ( 0.000 2.051 -1.645) 2.629 3.665 ( 0.000 -1.399 -0.540) 1.499 3.665 ( 0.000 1.399 -0.540) 1.499 3.675 ( 0.000 -1.441 0.130) 1.447 3.675 ( 0.000 1.441 0.130) 1.447 3.738 ( 0.000 -1.560 2.205) 2.702 3.738 ( 0.000 1.560 2.205) 2.702 3.757 ( 0.000 -0.406 0.736) 0.841 3.757 ( 0.000 0.406 0.736) 0.841 3.923 ( 0.000 -1.035 0.080) 1.038 3.923 ( 0.000 1.035 0.080) 1.038 3.925 ( 0.000 -1.149 -1.172) 1.641 3.925 ( 0.000 1.149 -1.172) 1.641 4.136 ( 0.000 -0.768 -0.799) 1.108 4.136 ( 0.000 0.768 -0.799) 1.108 4.193 ( 0.000 -0.842 -0.251) 0.879 4.193 ( 0.000 0.842 -0.251) 0.879 4.739 ( 0.000 -0.711 -0.590) 0.924 4.739 ( 0.000 0.711 -0.590) 0.924 4.753 ( 0.000 -0.813 -2.086) 2.238 4.753 ( 0.000 0.813 -2.086) 2.238 4.877 ( 0.000 -1.212 1.164) 1.680 4.877 ( 0.000 1.212 1.164) 1.680 4.914 ( 0.000 -0.105 -0.822) 0.829 4.914 ( 0.000 0.105 -0.822) 0.829 5.058 ( 0.000 -1.583 1.335) 2.071 5.058 ( 0.000 1.583 1.335) 2.071 5.079 ( 0.000 -0.655 1.074) 1.258 5.079 ( 0.000 0.655 1.074) 1.258 ======================= Grid point 53 (24/24) ======================= q-point: ( 0.33 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 2.605 -4.141 1.154) 5.027 0.714 ( 2.605 4.141 1.154) 5.027 0.763 ( -0.650 -2.129 0.793) 2.363 0.763 ( -0.650 2.129 0.793) 2.363 0.876 ( 1.003 -2.057 2.154) 3.143 0.876 ( 1.003 2.057 2.154) 3.143 0.921 ( -2.307 -1.879 -0.450) 3.010 0.921 ( -2.307 1.879 -0.450) 3.010 0.969 ( 3.374 -1.333 1.384) 3.883 0.969 ( 3.374 1.333 1.384) 3.883 1.067 ( -2.599 -1.831 1.309) 3.438 1.067 ( -2.599 1.831 1.309) 3.438 1.100 ( 2.984 -2.306 2.958) 4.793 1.100 ( 2.984 2.306 2.958) 4.793 1.168 ( 0.013 -0.488 -0.268) 0.557 1.168 ( 0.013 0.488 -0.268) 0.557 1.186 ( -1.720 -1.121 0.095) 2.055 1.186 ( -1.720 1.121 0.095) 2.055 1.229 ( -1.297 -3.634 -1.342) 4.086 1.229 ( -1.297 3.634 -1.342) 4.086 1.288 ( 0.858 -2.524 0.436) 2.702 1.288 ( 0.858 2.524 0.436) 2.702 1.317 ( -1.195 -0.146 -1.892) 2.243 1.317 ( -1.195 0.146 -1.892) 2.243 1.370 ( 2.071 -1.125 1.234) 2.660 1.370 ( 2.071 1.125 1.234) 2.660 1.456 ( -4.328 -1.108 1.882) 4.848 1.456 ( -4.328 1.108 1.882) 4.848 1.589 ( 0.284 -0.553 -4.939) 4.978 1.589 ( 0.284 0.553 -4.939) 4.978 1.604 ( -0.880 -1.509 -4.471) 4.800 1.604 ( -0.880 1.509 -4.471) 4.800 1.787 ( 3.029 -0.590 0.028) 3.086 1.787 ( 3.029 0.590 0.028) 3.086 1.854 ( -2.678 -0.702 0.685) 2.852 1.854 ( -2.678 0.702 0.685) 2.852 1.939 ( 1.055 -1.873 0.289) 2.169 1.939 ( 1.055 1.873 0.289) 2.169 1.953 ( -0.141 -1.048 -0.533) 1.184 1.953 ( -0.141 1.048 -0.533) 1.184 2.186 ( 2.169 -1.241 0.842) 2.637 2.186 ( 2.169 1.241 0.842) 2.637 2.229 ( -1.119 -1.544 0.234) 1.921 2.229 ( -1.119 1.544 0.234) 1.921 2.324 ( 1.864 -2.410 -0.451) 3.080 2.324 ( 1.864 2.410 -0.451) 3.080 2.362 ( -1.361 -1.171 -1.433) 2.297 2.362 ( -1.361 1.171 -1.433) 2.297 2.605 ( 2.155 -0.793 2.662) 3.516 2.605 ( 2.155 0.793 2.662) 3.516 2.643 ( 0.194 -1.279 -0.459) 1.373 2.643 ( 0.194 1.279 -0.459) 1.373 2.695 ( -0.097 -3.506 1.506) 3.817 2.695 ( -0.097 3.506 1.506) 3.817 2.753 ( -3.639 -1.837 -2.811) 4.952 2.753 ( -3.639 1.837 -2.811) 4.952 2.939 ( 1.842 -0.347 -0.375) 1.912 2.939 ( 1.842 0.347 -0.375) 1.912 2.983 ( -1.323 -0.450 -0.577) 1.512 2.983 ( -1.323 0.450 -0.577) 1.512 3.046 ( 0.758 -1.600 1.179) 2.128 3.046 ( 0.758 1.600 1.179) 2.128 3.069 ( -1.489 -1.446 0.690) 2.187 3.069 ( -1.489 1.446 0.690) 2.187 3.099 ( 1.036 -1.913 -0.009) 2.176 3.099 ( 1.036 1.913 -0.009) 2.176 3.141 ( -1.337 -2.000 0.636) 2.489 3.141 ( -1.337 2.000 0.636) 2.489 3.224 ( 0.791 -1.311 -0.676) 1.674 3.224 ( 0.791 1.311 -0.676) 1.674 3.250 ( -1.689 -1.507 -1.594) 2.769 3.250 ( -1.689 1.507 -1.594) 2.769 3.390 ( 1.653 -1.168 0.028) 2.025 3.390 ( 1.653 1.168 0.028) 2.025 3.415 ( -0.155 -0.540 0.358) 0.666 3.415 ( -0.155 0.540 0.358) 0.666 3.588 ( 1.033 -2.594 0.753) 2.892 3.588 ( 1.033 2.594 0.753) 2.892 3.607 ( -0.193 -1.800 -0.575) 1.899 3.607 ( -0.193 1.800 -0.575) 1.899 3.663 ( 0.160 -1.874 -0.035) 1.881 3.663 ( 0.160 1.874 -0.035) 1.881 3.672 ( -0.315 -1.035 0.273) 1.116 3.672 ( -0.315 1.035 0.273) 1.116 3.757 ( 0.993 -1.108 1.310) 1.983 3.757 ( 0.993 1.108 1.310) 1.983 3.765 ( 0.390 -0.731 1.041) 1.331 3.765 ( 0.390 0.731 1.041) 1.331 3.918 ( -0.077 -0.396 -0.141) 0.428 3.918 ( -0.077 0.396 -0.141) 0.428 3.923 ( -0.256 -0.838 -0.847) 1.219 3.923 ( -0.256 0.838 -0.847) 1.219 4.149 ( 1.119 -0.718 -0.704) 1.504 4.149 ( 1.119 0.718 -0.704) 1.504 4.178 ( -1.214 -0.748 -0.447) 1.495 4.178 ( -1.214 0.748 -0.447) 1.495 4.742 ( 0.249 -0.750 -0.948) 1.234 4.742 ( 0.249 0.750 -0.948) 1.234 4.749 ( -0.313 -0.796 -1.711) 1.913 4.749 ( -0.313 0.796 -1.711) 1.913 4.887 ( 0.788 -1.087 0.703) 1.516 4.887 ( 0.788 1.087 0.703) 1.516 4.906 ( -0.737 -0.553 -0.372) 0.994 4.906 ( -0.737 0.553 -0.372) 0.994 5.057 ( 0.123 -1.208 1.289) 1.770 5.057 ( 0.123 1.208 1.289) 1.770 5.068 ( -0.764 -0.506 1.192) 1.504 5.068 ( -0.764 0.506 1.192) 1.504 =================== 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 3/9072 10.0 24.579 31.375 32.766 0.000 0.000 0.000 3/9072 20.0 5.872 7.899 8.878 0.000 0.000 0.000 3/9072 30.0 2.697 3.767 4.348 0.000 0.000 0.000 3/9072 40.0 1.657 2.362 2.758 0.000 0.000 -0.000 3/9072 50.0 1.184 1.708 2.006 0.000 0.000 -0.000 3/9072 60.0 0.922 1.340 1.580 0.000 0.000 -0.000 3/9072 70.0 0.757 1.106 1.307 0.000 0.000 -0.000 3/9072 80.0 0.644 0.943 1.117 0.000 0.000 -0.000 3/9072 90.0 0.561 0.824 0.978 0.000 0.000 -0.000 3/9072 100.0 0.498 0.732 0.870 0.000 0.000 -0.000 3/9072 110.0 0.448 0.660 0.785 0.000 0.000 -0.000 3/9072 120.0 0.407 0.601 0.715 0.000 0.000 -0.000 3/9072 130.0 0.373 0.551 0.657 0.000 0.000 -0.000 3/9072 140.0 0.345 0.510 0.608 0.000 0.000 -0.000 3/9072 150.0 0.321 0.474 0.566 0.000 0.000 -0.000 3/9072 160.0 0.300 0.443 0.529 0.000 0.000 -0.000 3/9072 170.0 0.281 0.416 0.497 0.000 0.000 -0.000 3/9072 180.0 0.265 0.393 0.469 0.000 0.000 -0.000 3/9072 190.0 0.251 0.371 0.444 0.000 0.000 -0.000 3/9072 200.0 0.238 0.352 0.421 0.000 0.000 -0.000 3/9072 210.0 0.226 0.335 0.401 0.000 0.000 -0.000 3/9072 220.0 0.216 0.320 0.382 0.000 0.000 -0.000 3/9072 230.0 0.206 0.306 0.365 0.000 0.000 -0.000 3/9072 240.0 0.197 0.293 0.350 0.000 0.000 -0.000 3/9072 250.0 0.189 0.281 0.336 0.000 0.000 -0.000 3/9072 260.0 0.182 0.270 0.323 0.000 0.000 -0.000 3/9072 270.0 0.175 0.260 0.311 0.000 0.000 -0.000 3/9072 280.0 0.169 0.250 0.300 0.000 0.000 -0.000 3/9072 290.0 0.163 0.242 0.289 0.000 0.000 -0.000 3/9072 300.0 0.157 0.233 0.279 0.000 0.000 -0.000 3/9072 310.0 0.152 0.226 0.270 0.000 0.000 -0.000 3/9072 320.0 0.147 0.219 0.262 0.000 0.000 -0.000 3/9072 330.0 0.143 0.212 0.254 0.000 0.000 -0.000 3/9072 340.0 0.139 0.206 0.246 0.000 0.000 -0.000 3/9072 350.0 0.135 0.200 0.239 0.000 0.000 -0.000 3/9072 360.0 0.131 0.194 0.233 0.000 0.000 -0.000 3/9072 370.0 0.127 0.189 0.226 0.000 0.000 -0.000 3/9072 380.0 0.124 0.184 0.220 0.000 0.000 -0.000 3/9072 390.0 0.121 0.179 0.215 0.000 0.000 -0.000 3/9072 400.0 0.118 0.175 0.209 0.000 0.000 -0.000 3/9072 410.0 0.115 0.170 0.204 0.000 0.000 -0.000 3/9072 420.0 0.112 0.166 0.199 0.000 0.000 -0.000 3/9072 430.0 0.109 0.163 0.195 0.000 0.000 -0.000 3/9072 440.0 0.107 0.159 0.190 0.000 0.000 -0.000 3/9072 450.0 0.105 0.155 0.186 0.000 0.000 -0.000 3/9072 460.0 0.102 0.152 0.182 0.000 0.000 -0.000 3/9072 470.0 0.100 0.149 0.178 0.000 0.000 -0.000 3/9072 480.0 0.098 0.146 0.174 0.000 0.000 -0.000 3/9072 490.0 0.096 0.143 0.171 0.000 0.000 -0.000 3/9072 500.0 0.094 0.140 0.167 0.000 0.000 -0.000 3/9072 510.0 0.092 0.137 0.164 0.000 0.000 -0.000 3/9072 520.0 0.090 0.134 0.161 0.000 0.000 -0.000 3/9072 530.0 0.089 0.132 0.158 0.000 0.000 -0.000 3/9072 540.0 0.087 0.129 0.155 0.000 0.000 -0.000 3/9072 550.0 0.086 0.127 0.152 0.000 0.000 -0.000 3/9072 560.0 0.084 0.125 0.149 0.000 0.000 -0.000 3/9072 570.0 0.083 0.123 0.147 0.000 0.000 -0.000 3/9072 580.0 0.081 0.120 0.144 0.000 0.000 -0.000 3/9072 590.0 0.080 0.118 0.142 0.000 0.000 -0.000 3/9072 600.0 0.078 0.116 0.140 0.000 0.000 -0.000 3/9072 610.0 0.077 0.114 0.137 0.000 0.000 -0.000 3/9072 620.0 0.076 0.113 0.135 0.000 0.000 -0.000 3/9072 630.0 0.075 0.111 0.133 0.000 0.000 -0.000 3/9072 640.0 0.073 0.109 0.131 0.000 0.000 -0.000 3/9072 650.0 0.072 0.107 0.129 0.000 0.000 -0.000 3/9072 660.0 0.071 0.106 0.127 0.000 0.000 -0.000 3/9072 670.0 0.070 0.104 0.125 0.000 0.000 -0.000 3/9072 680.0 0.069 0.103 0.123 0.000 0.000 -0.000 3/9072 690.0 0.068 0.101 0.121 0.000 0.000 -0.000 3/9072 700.0 0.067 0.100 0.120 0.000 0.000 -0.000 3/9072 710.0 0.066 0.098 0.118 0.000 0.000 -0.000 3/9072 720.0 0.065 0.097 0.116 0.000 0.000 -0.000 3/9072 730.0 0.064 0.096 0.115 0.000 0.000 -0.000 3/9072 740.0 0.064 0.094 0.113 0.000 0.000 -0.000 3/9072 750.0 0.063 0.093 0.112 0.000 0.000 -0.000 3/9072 760.0 0.062 0.092 0.110 0.000 0.000 -0.000 3/9072 770.0 0.061 0.091 0.109 0.000 0.000 -0.000 3/9072 780.0 0.060 0.090 0.107 0.000 0.000 -0.000 3/9072 790.0 0.059 0.088 0.106 0.000 0.000 -0.000 3/9072 800.0 0.059 0.087 0.105 0.000 0.000 -0.000 3/9072 810.0 0.058 0.086 0.103 0.000 0.000 -0.000 3/9072 820.0 0.057 0.085 0.102 0.000 0.000 -0.000 3/9072 830.0 0.057 0.084 0.101 0.000 0.000 -0.000 3/9072 840.0 0.056 0.083 0.100 0.000 0.000 -0.000 3/9072 850.0 0.055 0.082 0.098 0.000 0.000 -0.000 3/9072 860.0 0.055 0.081 0.097 0.000 0.000 -0.000 3/9072 870.0 0.054 0.080 0.096 0.000 0.000 -0.000 3/9072 880.0 0.053 0.079 0.095 0.000 0.000 -0.000 3/9072 890.0 0.053 0.078 0.094 0.000 0.000 -0.000 3/9072 900.0 0.052 0.078 0.093 0.000 0.000 -0.000 3/9072 910.0 0.052 0.077 0.092 0.000 0.000 -0.000 3/9072 920.0 0.051 0.076 0.091 0.000 0.000 -0.000 3/9072 930.0 0.051 0.075 0.090 0.000 0.000 -0.000 3/9072 940.0 0.050 0.074 0.089 0.000 0.000 -0.000 3/9072 950.0 0.049 0.073 0.088 0.000 0.000 -0.000 3/9072 960.0 0.049 0.073 0.087 0.000 0.000 -0.000 3/9072 970.0 0.048 0.072 0.086 0.000 0.000 -0.000 3/9072 980.0 0.048 0.071 0.085 0.000 0.000 -0.000 3/9072 990.0 0.047 0.071 0.085 0.000 0.000 -0.000 3/9072 1000.0 0.047 0.070 0.084 0.000 0.000 -0.000 3/9072 Thermal conductivity related properties were written into "kappa-m347.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:44:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|