----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:51:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.227209259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.083586640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.969274319999998 Atomic positions (fractional): *1 Ge 0.02413697282930 0.17531525044068 0.73114980388089 72.640 2 Ge 0.97586302717070 0.82468474955932 0.23114980388089 72.640 3 Ge 0.52413697282930 0.32468474955932 0.73114980388089 72.640 4 Ge 0.47586302717070 0.67531525044068 0.23114980388089 72.640 *5 Ge 0.93548325148630 0.02134107591363 0.56410944543334 72.640 6 Ge 0.06451674851370 0.97865892408637 0.06410944543334 72.640 7 Ge 0.43548325148630 0.47865892408637 0.56410944543334 72.640 8 Ge 0.56451674851370 0.52134107591363 0.06410944543334 72.640 *9 Te 0.92106646313035 0.20044501257033 0.36204693191727 127.600 10 Te 0.07893353686965 0.79955498742967 0.86204693191727 127.600 11 Te 0.42106646313035 0.29955498742967 0.36204693191727 127.600 12 Te 0.57893353686965 0.70044501257033 0.86204693191727 127.600 *13 Te 0.94329406033017 0.18336817728573 0.97253345745860 127.600 14 Te 0.05670593966983 0.81663182271427 0.47253345745860 127.600 15 Te 0.44329406033017 0.31663182271427 0.97253345745860 127.600 16 Te 0.55670593966983 0.68336817728573 0.47253345745860 127.600 *17 Te 0.78356979565570 0.87260162113039 0.65835810802276 127.600 18 Te 0.21643020434430 0.12739837886961 0.15835810802276 127.600 19 Te 0.28356979565570 0.62739837886961 0.65835810802276 127.600 20 Te 0.71643020434430 0.37260162113040 0.15835810802276 127.600 *21 Te 0.22083294149069 0.15487457207536 0.70298478830941 127.600 22 Te 0.77916705850931 0.84512542792464 0.20298478830941 127.600 23 Te 0.72083294149069 0.34512542792464 0.70298478830941 127.600 24 Te 0.27916705850931 0.65487457207536 0.20298478830941 127.600 *25 Te 0.99488855118395 0.45573037574429 0.68016130525778 127.600 26 Te 0.00511144881605 0.54426962425571 0.18016130525778 127.600 27 Te 0.49488855118394 0.04426962425571 0.68016130525778 127.600 28 Te 0.50511144881605 0.95573037574429 0.18016130525778 127.600 *29 Ba 0.83454753272359 0.60610657493925 0.92006658959054 137.327 30 Ba 0.16545246727641 0.39389342506075 0.42006658959054 137.327 31 Ba 0.33454753272359 0.89389342506075 0.92006658959054 137.327 32 Ba 0.66545246727641 0.10610657493925 0.42006658959054 137.327 *33 Ba 0.81996223501065 0.56232409600144 0.43608958012941 137.327 34 Ba 0.18003776498936 0.43767590399856 0.93608958012941 137.327 35 Ba 0.31996223501065 0.93767590399856 0.43608958012941 137.327 36 Ba 0.68003776498935 0.06232409600144 0.93608958012941 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.227209259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.083586640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.969274319999998 Atomic positions (fractional): *1 Ge 0.02413697282930 0.17531525044068 0.73114980388089 72.640 > 1 2 Ge 0.97586302717070 0.82468474955932 0.23114980388089 72.640 > 2 3 Ge 0.52413697282930 0.32468474955932 0.73114980388089 72.640 > 3 4 Ge 0.47586302717070 0.67531525044068 0.23114980388089 72.640 > 4 *5 Ge 0.93548325148630 0.02134107591363 0.56410944543334 72.640 > 5 6 Ge 0.06451674851370 0.97865892408637 0.06410944543334 72.640 > 6 7 Ge 0.43548325148630 0.47865892408637 0.56410944543334 72.640 > 7 8 Ge 0.56451674851370 0.52134107591363 0.06410944543334 72.640 > 8 *9 Te 0.92106646313035 0.20044501257033 0.36204693191727 127.600 > 9 10 Te 0.07893353686965 0.79955498742967 0.86204693191727 127.600 > 10 11 Te 0.42106646313035 0.29955498742967 0.36204693191727 127.600 > 11 12 Te 0.57893353686965 0.70044501257033 0.86204693191727 127.600 > 12 *13 Te 0.94329406033017 0.18336817728573 0.97253345745860 127.600 > 13 14 Te 0.05670593966983 0.81663182271427 0.47253345745860 127.600 > 14 15 Te 0.44329406033017 0.31663182271427 0.97253345745860 127.600 > 15 16 Te 0.55670593966983 0.68336817728573 0.47253345745860 127.600 > 16 *17 Te 0.78356979565570 0.87260162113039 0.65835810802276 127.600 > 17 18 Te 0.21643020434430 0.12739837886961 0.15835810802276 127.600 > 18 19 Te 0.28356979565570 0.62739837886961 0.65835810802276 127.600 > 19 20 Te 0.71643020434430 0.37260162113040 0.15835810802276 127.600 > 20 *21 Te 0.22083294149069 0.15487457207536 0.70298478830941 127.600 > 21 22 Te 0.77916705850931 0.84512542792464 0.20298478830941 127.600 > 22 23 Te 0.72083294149069 0.34512542792464 0.70298478830941 127.600 > 23 24 Te 0.27916705850931 0.65487457207536 0.20298478830941 127.600 > 24 *25 Te 0.99488855118395 0.45573037574429 0.68016130525778 127.600 > 25 26 Te 0.00511144881605 0.54426962425571 0.18016130525778 127.600 > 26 27 Te 0.49488855118394 0.04426962425571 0.68016130525778 127.600 > 27 28 Te 0.50511144881605 0.95573037574429 0.18016130525778 127.600 > 28 *29 Ba 0.83454753272359 0.60610657493925 0.92006658959054 137.327 > 29 30 Ba 0.16545246727641 0.39389342506075 0.42006658959054 137.327 > 30 31 Ba 0.33454753272359 0.89389342506075 0.92006658959054 137.327 > 31 32 Ba 0.66545246727641 0.10610657493925 0.42006658959054 137.327 > 32 *33 Ba 0.81996223501065 0.56232409600144 0.43608958012941 137.327 > 33 34 Ba 0.18003776498936 0.43767590399856 0.93608958012941 137.327 > 34 35 Ba 0.31996223501065 0.93767590399856 0.43608958012941 137.327 > 35 36 Ba 0.68003776498935 0.06232409600144 0.93608958012941 137.327 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.227209259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.167173280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.938548639999997 Atomic positions (fractional): *1 Ge 0.02413697282930 0.08765762522034 0.36557490194045 72.640 > 1 2 Ge 0.02413697282930 0.58765762522034 0.36557490194045 72.640 > 1 3 Ge 0.02413697282930 0.08765762522034 0.86557490194045 72.640 > 1 4 Ge 0.02413697282930 0.58765762522034 0.86557490194045 72.640 > 1 5 Ge 0.97586302717070 0.41234237477966 0.11557490194044 72.640 > 2 6 Ge 0.97586302717070 0.91234237477966 0.11557490194044 72.640 > 2 7 Ge 0.97586302717070 0.41234237477966 0.61557490194044 72.640 > 2 8 Ge 0.97586302717070 0.91234237477966 0.61557490194044 72.640 > 2 9 Ge 0.52413697282930 0.16234237477966 0.36557490194045 72.640 > 3 10 Ge 0.52413697282930 0.66234237477966 0.36557490194045 72.640 > 3 11 Ge 0.52413697282930 0.16234237477966 0.86557490194045 72.640 > 3 12 Ge 0.52413697282930 0.66234237477966 0.86557490194045 72.640 > 3 13 Ge 0.47586302717070 0.33765762522034 0.11557490194044 72.640 > 4 14 Ge 0.47586302717070 0.83765762522034 0.11557490194044 72.640 > 4 15 Ge 0.47586302717070 0.33765762522034 0.61557490194044 72.640 > 4 16 Ge 0.47586302717070 0.83765762522034 0.61557490194044 72.640 > 4 *17 Ge 0.93548325148630 0.01067053795682 0.28205472271667 72.640 > 5 18 Ge 0.93548325148630 0.51067053795682 0.28205472271667 72.640 > 5 19 Ge 0.93548325148630 0.01067053795682 0.78205472271667 72.640 > 5 20 Ge 0.93548325148630 0.51067053795682 0.78205472271667 72.640 > 5 21 Ge 0.06451674851370 0.48932946204318 0.03205472271667 72.640 > 6 22 Ge 0.06451674851370 0.98932946204318 0.03205472271667 72.640 > 6 23 Ge 0.06451674851370 0.48932946204318 0.53205472271667 72.640 > 6 24 Ge 0.06451674851370 0.98932946204318 0.53205472271667 72.640 > 6 25 Ge 0.43548325148630 0.23932946204318 0.28205472271667 72.640 > 7 26 Ge 0.43548325148630 0.73932946204318 0.28205472271667 72.640 > 7 27 Ge 0.43548325148630 0.23932946204318 0.78205472271667 72.640 > 7 28 Ge 0.43548325148630 0.73932946204318 0.78205472271667 72.640 > 7 29 Ge 0.56451674851370 0.26067053795682 0.03205472271667 72.640 > 8 30 Ge 0.56451674851370 0.76067053795682 0.03205472271667 72.640 > 8 31 Ge 0.56451674851370 0.26067053795682 0.53205472271667 72.640 > 8 32 Ge 0.56451674851370 0.76067053795682 0.53205472271667 72.640 > 8 *33 Te 0.92106646313035 0.10022250628516 0.18102346595864 127.600 > 9 34 Te 0.92106646313035 0.60022250628516 0.18102346595864 127.600 > 9 35 Te 0.92106646313035 0.10022250628516 0.68102346595864 127.600 > 9 36 Te 0.92106646313035 0.60022250628516 0.68102346595864 127.600 > 9 37 Te 0.07893353686965 0.39977749371484 0.43102346595864 127.600 > 10 38 Te 0.07893353686965 0.89977749371484 0.43102346595864 127.600 > 10 39 Te 0.07893353686965 0.39977749371484 0.93102346595864 127.600 > 10 40 Te 0.07893353686965 0.89977749371484 0.93102346595864 127.600 > 10 41 Te 0.42106646313035 0.14977749371484 0.18102346595864 127.600 > 11 42 Te 0.42106646313035 0.64977749371484 0.18102346595864 127.600 > 11 43 Te 0.42106646313035 0.14977749371484 0.68102346595864 127.600 > 11 44 Te 0.42106646313035 0.64977749371484 0.68102346595864 127.600 > 11 45 Te 0.57893353686965 0.35022250628516 0.43102346595864 127.600 > 12 46 Te 0.57893353686965 0.85022250628516 0.43102346595864 127.600 > 12 47 Te 0.57893353686965 0.35022250628516 0.93102346595864 127.600 > 12 48 Te 0.57893353686965 0.85022250628516 0.93102346595864 127.600 > 12 *49 Te 0.94329406033017 0.09168408864286 0.48626672872930 127.600 > 13 50 Te 0.94329406033017 0.59168408864286 0.48626672872930 127.600 > 13 51 Te 0.94329406033017 0.09168408864286 0.98626672872930 127.600 > 13 52 Te 0.94329406033017 0.59168408864286 0.98626672872930 127.600 > 13 53 Te 0.05670593966983 0.40831591135714 0.23626672872930 127.600 > 14 54 Te 0.05670593966983 0.90831591135714 0.23626672872930 127.600 > 14 55 Te 0.05670593966983 0.40831591135714 0.73626672872930 127.600 > 14 56 Te 0.05670593966983 0.90831591135714 0.73626672872930 127.600 > 14 57 Te 0.44329406033017 0.15831591135714 0.48626672872930 127.600 > 15 58 Te 0.44329406033017 0.65831591135714 0.48626672872930 127.600 > 15 59 Te 0.44329406033017 0.15831591135714 0.98626672872930 127.600 > 15 60 Te 0.44329406033017 0.65831591135714 0.98626672872930 127.600 > 15 61 Te 0.55670593966983 0.34168408864286 0.23626672872930 127.600 > 16 62 Te 0.55670593966983 0.84168408864286 0.23626672872930 127.600 > 16 63 Te 0.55670593966983 0.34168408864286 0.73626672872930 127.600 > 16 64 Te 0.55670593966983 0.84168408864286 0.73626672872930 127.600 > 16 *65 Te 0.78356979565570 0.43630081056520 0.32917905401138 127.600 > 17 66 Te 0.78356979565570 0.93630081056520 0.32917905401138 127.600 > 17 67 Te 0.78356979565570 0.43630081056520 0.82917905401138 127.600 > 17 68 Te 0.78356979565570 0.93630081056520 0.82917905401138 127.600 > 17 69 Te 0.21643020434430 0.06369918943480 0.07917905401138 127.600 > 18 70 Te 0.21643020434430 0.56369918943480 0.07917905401138 127.600 > 18 71 Te 0.21643020434430 0.06369918943480 0.57917905401138 127.600 > 18 72 Te 0.21643020434430 0.56369918943480 0.57917905401138 127.600 > 18 73 Te 0.28356979565570 0.31369918943480 0.32917905401138 127.600 > 19 74 Te 0.28356979565570 0.81369918943480 0.32917905401138 127.600 > 19 75 Te 0.28356979565570 0.31369918943480 0.82917905401138 127.600 > 19 76 Te 0.28356979565570 0.81369918943480 0.82917905401138 127.600 > 19 77 Te 0.71643020434430 0.18630081056520 0.07917905401138 127.600 > 20 78 Te 0.71643020434430 0.68630081056520 0.07917905401138 127.600 > 20 79 Te 0.71643020434430 0.18630081056520 0.57917905401138 127.600 > 20 80 Te 0.71643020434430 0.68630081056520 0.57917905401138 127.600 > 20 *81 Te 0.22083294149069 0.07743728603768 0.35149239415471 127.600 > 21 82 Te 0.22083294149069 0.57743728603768 0.35149239415471 127.600 > 21 83 Te 0.22083294149069 0.07743728603768 0.85149239415471 127.600 > 21 84 Te 0.22083294149069 0.57743728603768 0.85149239415471 127.600 > 21 85 Te 0.77916705850931 0.42256271396232 0.10149239415471 127.600 > 22 86 Te 0.77916705850931 0.92256271396232 0.10149239415471 127.600 > 22 87 Te 0.77916705850931 0.42256271396232 0.60149239415471 127.600 > 22 88 Te 0.77916705850931 0.92256271396232 0.60149239415471 127.600 > 22 89 Te 0.72083294149069 0.17256271396232 0.35149239415471 127.600 > 23 90 Te 0.72083294149069 0.67256271396232 0.35149239415471 127.600 > 23 91 Te 0.72083294149069 0.17256271396232 0.85149239415471 127.600 > 23 92 Te 0.72083294149069 0.67256271396232 0.85149239415471 127.600 > 23 93 Te 0.27916705850931 0.32743728603768 0.10149239415471 127.600 > 24 94 Te 0.27916705850931 0.82743728603768 0.10149239415471 127.600 > 24 95 Te 0.27916705850931 0.32743728603768 0.60149239415471 127.600 > 24 96 Te 0.27916705850931 0.82743728603768 0.60149239415471 127.600 > 24 *97 Te 0.99488855118395 0.22786518787215 0.34008065262889 127.600 > 25 98 Te 0.99488855118395 0.72786518787215 0.34008065262889 127.600 > 25 99 Te 0.99488855118395 0.22786518787215 0.84008065262889 127.600 > 25 100 Te 0.99488855118395 0.72786518787215 0.84008065262889 127.600 > 25 101 Te 0.00511144881605 0.27213481212785 0.09008065262889 127.600 > 26 102 Te 0.00511144881605 0.77213481212785 0.09008065262889 127.600 > 26 103 Te 0.00511144881605 0.27213481212785 0.59008065262889 127.600 > 26 104 Te 0.00511144881605 0.77213481212785 0.59008065262889 127.600 > 26 105 Te 0.49488855118394 0.02213481212785 0.34008065262889 127.600 > 27 106 Te 0.49488855118394 0.52213481212785 0.34008065262889 127.600 > 27 107 Te 0.49488855118394 0.02213481212785 0.84008065262889 127.600 > 27 108 Te 0.49488855118394 0.52213481212785 0.84008065262889 127.600 > 27 109 Te 0.50511144881605 0.47786518787215 0.09008065262889 127.600 > 28 110 Te 0.50511144881605 0.97786518787215 0.09008065262889 127.600 > 28 111 Te 0.50511144881605 0.47786518787215 0.59008065262889 127.600 > 28 112 Te 0.50511144881605 0.97786518787215 0.59008065262889 127.600 > 28 *113 Ba 0.83454753272359 0.30305328746962 0.46003329479527 137.327 > 29 114 Ba 0.83454753272359 0.80305328746962 0.46003329479527 137.327 > 29 115 Ba 0.83454753272359 0.30305328746962 0.96003329479527 137.327 > 29 116 Ba 0.83454753272359 0.80305328746962 0.96003329479527 137.327 > 29 117 Ba 0.16545246727641 0.19694671253038 0.21003329479527 137.327 > 30 118 Ba 0.16545246727641 0.69694671253038 0.21003329479527 137.327 > 30 119 Ba 0.16545246727641 0.19694671253038 0.71003329479527 137.327 > 30 120 Ba 0.16545246727641 0.69694671253038 0.71003329479527 137.327 > 30 121 Ba 0.33454753272359 0.44694671253038 0.46003329479527 137.327 > 31 122 Ba 0.33454753272359 0.94694671253038 0.46003329479527 137.327 > 31 123 Ba 0.33454753272359 0.44694671253038 0.96003329479527 137.327 > 31 124 Ba 0.33454753272359 0.94694671253038 0.96003329479527 137.327 > 31 125 Ba 0.66545246727641 0.05305328746962 0.21003329479527 137.327 > 32 126 Ba 0.66545246727641 0.55305328746962 0.21003329479527 137.327 > 32 127 Ba 0.66545246727641 0.05305328746962 0.71003329479527 137.327 > 32 128 Ba 0.66545246727641 0.55305328746962 0.71003329479527 137.327 > 32 *129 Ba 0.81996223501065 0.28116204800072 0.21804479006470 137.327 > 33 130 Ba 0.81996223501065 0.78116204800072 0.21804479006470 137.327 > 33 131 Ba 0.81996223501065 0.28116204800072 0.71804479006470 137.327 > 33 132 Ba 0.81996223501065 0.78116204800072 0.71804479006470 137.327 > 33 133 Ba 0.18003776498936 0.21883795199928 0.46804479006470 137.327 > 34 134 Ba 0.18003776498936 0.71883795199928 0.46804479006470 137.327 > 34 135 Ba 0.18003776498936 0.21883795199928 0.96804479006470 137.327 > 34 136 Ba 0.18003776498936 0.71883795199928 0.96804479006470 137.327 > 34 137 Ba 0.31996223501065 0.46883795199928 0.21804479006470 137.327 > 35 138 Ba 0.31996223501065 0.96883795199928 0.21804479006470 137.327 > 35 139 Ba 0.31996223501065 0.46883795199928 0.71804479006470 137.327 > 35 140 Ba 0.31996223501065 0.96883795199928 0.71804479006470 137.327 > 35 141 Ba 0.68003776498935 0.03116204800072 0.46804479006470 137.327 > 36 142 Ba 0.68003776498935 0.53116204800072 0.46804479006470 137.327 > 36 143 Ba 0.68003776498935 0.03116204800072 0.96804479006470 137.327 > 36 144 Ba 0.68003776498935 0.53116204800072 0.96804479006470 137.327 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.7861159 0.0000000 0.0000000 0.0000000 13.2751247 0.0000000 0.0000000 0.0000000 15.5957736 -------------------------- Born effective charges -------------------------- 1 Ge 1.6279977 -0.4303324 0.2016520 -0.2995309 2.1818459 -0.7310650 -0.2840858 0.0069074 2.0296158 2 Ge 1.6279977 -0.4303324 -0.2016520 -0.2995309 2.1818459 0.7310650 0.2840858 -0.0069074 2.0296158 3 Ge 1.6279977 0.4303324 0.2016520 0.2995309 2.1818459 0.7310650 -0.2840858 -0.0069074 2.0296158 4 Ge 1.6279977 0.4303324 -0.2016520 0.2995309 2.1818459 -0.7310650 0.2840858 0.0069074 2.0296158 5 Ge 1.5869376 0.1260028 0.0355094 -0.0382215 2.3630847 -0.2566199 -0.4568807 -0.2122587 2.5458032 6 Ge 1.5869376 0.1260028 -0.0355094 -0.0382215 2.3630847 0.2566199 0.4568807 0.2122587 2.5458032 7 Ge 1.5869376 -0.1260028 0.0355094 0.0382215 2.3630847 0.2566199 -0.4568807 0.2122587 2.5458032 8 Ge 1.5869376 -0.1260028 -0.0355094 0.0382215 2.3630847 -0.2566199 0.4568807 -0.2122587 2.5458032 9 Te -1.8007943 0.5061288 -0.5601302 0.4381411 -1.9386897 0.3317829 -0.1783400 1.0260462 -3.5625269 10 Te -1.8007943 0.5061288 0.5601302 0.4381411 -1.9386897 -0.3317829 0.1783400 -1.0260462 -3.5625269 11 Te -1.8007943 -0.5061288 -0.5601302 -0.4381411 -1.9386897 -0.3317829 -0.1783400 -1.0260462 -3.5625269 12 Te -1.8007943 -0.5061288 0.5601302 -0.4381411 -1.9386897 0.3317829 0.1783400 1.0260462 -3.5625269 13 Te -1.4218864 0.1148050 -0.3165628 0.3522213 -1.7964639 0.3090761 0.0998971 0.1502844 -1.6818966 14 Te -1.4218864 0.1148050 0.3165628 0.3522213 -1.7964639 -0.3090761 -0.0998971 -0.1502844 -1.6818966 15 Te -1.4218864 -0.1148050 -0.3165628 -0.3522213 -1.7964639 -0.3090761 0.0998971 -0.1502844 -1.6818966 16 Te -1.4218864 -0.1148050 0.3165628 -0.3522213 -1.7964639 0.3090761 -0.0998971 0.1502844 -1.6818966 17 Te -1.6689465 -0.2270555 0.0678636 -0.0245586 -2.2484627 -0.1518562 -0.3211997 -0.1470696 -1.4287032 18 Te -1.6689465 -0.2270555 -0.0678636 -0.0245586 -2.2484627 0.1518562 0.3211997 0.1470696 -1.4287032 19 Te -1.6689465 0.2270555 0.0678636 0.0245586 -2.2484627 0.1518562 -0.3211997 0.1470696 -1.4287032 20 Te -1.6689465 0.2270555 -0.0678636 0.0245586 -2.2484627 -0.1518562 0.3211997 -0.1470696 -1.4287032 21 Te -0.9995803 -0.1469607 -0.1256889 -0.0494309 -1.7137970 -0.0470243 -0.2326926 -0.2110396 -1.8586358 22 Te -0.9995803 -0.1469607 0.1256889 -0.0494309 -1.7137970 0.0470243 0.2326926 0.2110396 -1.8586358 23 Te -0.9995803 0.1469607 -0.1256889 0.0494309 -1.7137970 0.0470243 -0.2326926 0.2110396 -1.8586358 24 Te -0.9995803 0.1469607 0.1256889 0.0494309 -1.7137970 -0.0470243 0.2326926 -0.2110396 -1.8586358 25 Te -2.6908871 0.0706428 -0.0072591 0.5814553 -2.4488410 0.4083483 -0.0596950 -0.1736142 -1.7200517 26 Te -2.6908871 0.0706428 0.0072591 0.5814553 -2.4488410 -0.4083483 0.0596950 0.1736142 -1.7200517 27 Te -2.6908871 -0.0706428 -0.0072591 -0.5814553 -2.4488410 -0.4083483 -0.0596950 0.1736142 -1.7200517 28 Te -2.6908871 -0.0706428 0.0072591 -0.5814553 -2.4488410 0.4083483 0.0596950 -0.1736142 -1.7200517 29 Ba 2.8480275 0.3233553 0.2690969 -0.1479004 2.6989284 0.1716732 0.2828539 -0.0376043 2.8992927 30 Ba 2.8480275 0.3233553 -0.2690969 -0.1479004 2.6989284 -0.1716732 -0.2828539 0.0376043 2.8992927 31 Ba 2.8480275 -0.3233553 0.2690969 0.1479004 2.6989284 -0.1716732 0.2828539 0.0376043 2.8992927 32 Ba 2.8480275 -0.3233553 -0.2690969 0.1479004 2.6989284 0.1716732 -0.2828539 -0.0376043 2.8992927 33 Ba 2.5191320 0.2670131 -0.4348353 -0.2606281 2.9023952 -0.2854603 0.2455941 -0.2469742 2.7771026 34 Ba 2.5191320 0.2670131 0.4348353 -0.2606281 2.9023952 0.2854603 -0.2455941 0.2469742 2.7771026 35 Ba 2.5191320 -0.2670131 -0.4348353 0.2606281 2.9023952 0.2854603 0.2455941 0.2469742 2.7771026 36 Ba 2.5191320 -0.2670131 0.4348353 0.2606281 2.9023952 -0.2854603 -0.2455941 -0.2469742 2.7771026 ---------------------------------------------------------------------------- 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: 5940 Number of blocks in projector: 5940 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 283 eigenvectors found. (1) Complementary block size: 45 (1) Compute compressed projector. (1) Use standard solver. (1) 27 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5859), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 27), data: (1296, 45) @ (45, 27) |-- (296, 283), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 1120 - Time: 2.416 Solver_block: 200 / 1120 - Time: 1.940 Solver_block: 300 / 1120 - Time: 1.911 Solver_block: 400 / 1120 - Time: 1.773 Solver_block: 500 / 1120 - Time: 2.807 Solver_block: 600 / 1120 - Time: 1.793 Solver_block: 700 / 1120 - Time: 1.951 Solver_block: 800 / 1120 - Time: 1.887 Solver_block: 900 / 1120 - Time: 1.925 Solver_block: 1000 / 1120 - Time: 1.971 Solver_block: 1100 / 1120 - Time: 1.918 Solver_block: 1120 / 1120 - Time: 0.534 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 23.709 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 5940 Number of blocks in projector: 5940 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 283 eigenvectors found. (1) Complementary block size: 45 (1) Compute compressed projector. (1) Use standard solver. (1) 27 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5859), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 27), data: (1296, 45) @ (45, 27) |-- (296, 283), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:53:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:53:31]------------------------- 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: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.227209259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.083586640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.969274319999998 Atomic positions (fractional): 1 Ge 0.02413697282930 0.17531525044068 0.73114980388089 72.640 2 Ge 0.97586302717070 0.82468474955932 0.23114980388089 72.640 3 Ge 0.52413697282930 0.32468474955932 0.73114980388089 72.640 4 Ge 0.47586302717070 0.67531525044068 0.23114980388089 72.640 5 Ge 0.93548325148630 0.02134107591363 0.56410944543334 72.640 6 Ge 0.06451674851370 0.97865892408637 0.06410944543334 72.640 7 Ge 0.43548325148630 0.47865892408637 0.56410944543334 72.640 8 Ge 0.56451674851370 0.52134107591363 0.06410944543334 72.640 9 Te 0.92106646313035 0.20044501257033 0.36204693191727 127.600 10 Te 0.07893353686965 0.79955498742967 0.86204693191727 127.600 11 Te 0.42106646313035 0.29955498742967 0.36204693191727 127.600 12 Te 0.57893353686965 0.70044501257033 0.86204693191727 127.600 13 Te 0.94329406033017 0.18336817728573 0.97253345745860 127.600 14 Te 0.05670593966983 0.81663182271427 0.47253345745860 127.600 15 Te 0.44329406033017 0.31663182271427 0.97253345745860 127.600 16 Te 0.55670593966983 0.68336817728573 0.47253345745860 127.600 17 Te 0.78356979565570 0.87260162113039 0.65835810802276 127.600 18 Te 0.21643020434430 0.12739837886961 0.15835810802276 127.600 19 Te 0.28356979565570 0.62739837886961 0.65835810802276 127.600 20 Te 0.71643020434430 0.37260162113040 0.15835810802276 127.600 21 Te 0.22083294149069 0.15487457207536 0.70298478830941 127.600 22 Te 0.77916705850931 0.84512542792464 0.20298478830941 127.600 23 Te 0.72083294149069 0.34512542792464 0.70298478830941 127.600 24 Te 0.27916705850931 0.65487457207536 0.20298478830941 127.600 25 Te 0.99488855118395 0.45573037574429 0.68016130525778 127.600 26 Te 0.00511144881605 0.54426962425571 0.18016130525778 127.600 27 Te 0.49488855118394 0.04426962425571 0.68016130525778 127.600 28 Te 0.50511144881605 0.95573037574429 0.18016130525778 127.600 29 Ba 0.83454753272359 0.60610657493925 0.92006658959054 137.327 30 Ba 0.16545246727641 0.39389342506075 0.42006658959054 137.327 31 Ba 0.33454753272359 0.89389342506075 0.92006658959054 137.327 32 Ba 0.66545246727641 0.10610657493925 0.42006658959054 137.327 33 Ba 0.81996223501065 0.56232409600144 0.43608958012941 137.327 34 Ba 0.18003776498936 0.43767590399856 0.93608958012941 137.327 35 Ba 0.31996223501065 0.93767590399856 0.43608958012941 137.327 36 Ba 0.68003776498935 0.06232409600144 0.93608958012941 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.227209259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.167173280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.938548639999997 Atomic positions (fractional): 1 Ge 0.02413697282930 0.08765762522034 0.36557490194045 72.640 > 1 2 Ge 0.02413697282930 0.58765762522034 0.36557490194045 72.640 > 1 3 Ge 0.02413697282930 0.08765762522034 0.86557490194045 72.640 > 1 4 Ge 0.02413697282930 0.58765762522034 0.86557490194045 72.640 > 1 5 Ge 0.97586302717070 0.41234237477966 0.11557490194044 72.640 > 5 6 Ge 0.97586302717070 0.91234237477966 0.11557490194044 72.640 > 5 7 Ge 0.97586302717070 0.41234237477966 0.61557490194044 72.640 > 5 8 Ge 0.97586302717070 0.91234237477966 0.61557490194044 72.640 > 5 9 Ge 0.52413697282930 0.16234237477966 0.36557490194045 72.640 > 9 10 Ge 0.52413697282930 0.66234237477966 0.36557490194045 72.640 > 9 11 Ge 0.52413697282930 0.16234237477966 0.86557490194045 72.640 > 9 12 Ge 0.52413697282930 0.66234237477966 0.86557490194045 72.640 > 9 13 Ge 0.47586302717070 0.33765762522034 0.11557490194044 72.640 > 13 14 Ge 0.47586302717070 0.83765762522034 0.11557490194044 72.640 > 13 15 Ge 0.47586302717070 0.33765762522034 0.61557490194044 72.640 > 13 16 Ge 0.47586302717070 0.83765762522034 0.61557490194044 72.640 > 13 17 Ge 0.93548325148630 0.01067053795682 0.28205472271667 72.640 > 17 18 Ge 0.93548325148630 0.51067053795682 0.28205472271667 72.640 > 17 19 Ge 0.93548325148630 0.01067053795682 0.78205472271667 72.640 > 17 20 Ge 0.93548325148630 0.51067053795682 0.78205472271667 72.640 > 17 21 Ge 0.06451674851370 0.48932946204318 0.03205472271667 72.640 > 21 22 Ge 0.06451674851370 0.98932946204318 0.03205472271667 72.640 > 21 23 Ge 0.06451674851370 0.48932946204318 0.53205472271667 72.640 > 21 24 Ge 0.06451674851370 0.98932946204318 0.53205472271667 72.640 > 21 25 Ge 0.43548325148630 0.23932946204318 0.28205472271667 72.640 > 25 26 Ge 0.43548325148630 0.73932946204318 0.28205472271667 72.640 > 25 27 Ge 0.43548325148630 0.23932946204318 0.78205472271667 72.640 > 25 28 Ge 0.43548325148630 0.73932946204318 0.78205472271667 72.640 > 25 29 Ge 0.56451674851370 0.26067053795682 0.03205472271667 72.640 > 29 30 Ge 0.56451674851370 0.76067053795682 0.03205472271667 72.640 > 29 31 Ge 0.56451674851370 0.26067053795682 0.53205472271667 72.640 > 29 32 Ge 0.56451674851370 0.76067053795682 0.53205472271667 72.640 > 29 33 Te 0.92106646313035 0.10022250628516 0.18102346595864 127.600 > 33 34 Te 0.92106646313035 0.60022250628516 0.18102346595864 127.600 > 33 35 Te 0.92106646313035 0.10022250628516 0.68102346595864 127.600 > 33 36 Te 0.92106646313035 0.60022250628516 0.68102346595864 127.600 > 33 37 Te 0.07893353686965 0.39977749371484 0.43102346595864 127.600 > 37 38 Te 0.07893353686965 0.89977749371484 0.43102346595864 127.600 > 37 39 Te 0.07893353686965 0.39977749371484 0.93102346595864 127.600 > 37 40 Te 0.07893353686965 0.89977749371484 0.93102346595864 127.600 > 37 41 Te 0.42106646313035 0.14977749371484 0.18102346595864 127.600 > 41 42 Te 0.42106646313035 0.64977749371484 0.18102346595864 127.600 > 41 43 Te 0.42106646313035 0.14977749371484 0.68102346595864 127.600 > 41 44 Te 0.42106646313035 0.64977749371484 0.68102346595864 127.600 > 41 45 Te 0.57893353686965 0.35022250628516 0.43102346595864 127.600 > 45 46 Te 0.57893353686965 0.85022250628516 0.43102346595864 127.600 > 45 47 Te 0.57893353686965 0.35022250628516 0.93102346595864 127.600 > 45 48 Te 0.57893353686965 0.85022250628516 0.93102346595864 127.600 > 45 49 Te 0.94329406033017 0.09168408864286 0.48626672872930 127.600 > 49 50 Te 0.94329406033017 0.59168408864286 0.48626672872930 127.600 > 49 51 Te 0.94329406033017 0.09168408864286 0.98626672872930 127.600 > 49 52 Te 0.94329406033017 0.59168408864286 0.98626672872930 127.600 > 49 53 Te 0.05670593966983 0.40831591135714 0.23626672872930 127.600 > 53 54 Te 0.05670593966983 0.90831591135714 0.23626672872930 127.600 > 53 55 Te 0.05670593966983 0.40831591135714 0.73626672872930 127.600 > 53 56 Te 0.05670593966983 0.90831591135714 0.73626672872930 127.600 > 53 57 Te 0.44329406033017 0.15831591135714 0.48626672872930 127.600 > 57 58 Te 0.44329406033017 0.65831591135714 0.48626672872930 127.600 > 57 59 Te 0.44329406033017 0.15831591135714 0.98626672872930 127.600 > 57 60 Te 0.44329406033017 0.65831591135714 0.98626672872930 127.600 > 57 61 Te 0.55670593966983 0.34168408864286 0.23626672872930 127.600 > 61 62 Te 0.55670593966983 0.84168408864286 0.23626672872930 127.600 > 61 63 Te 0.55670593966983 0.34168408864286 0.73626672872930 127.600 > 61 64 Te 0.55670593966983 0.84168408864286 0.73626672872930 127.600 > 61 65 Te 0.78356979565570 0.43630081056520 0.32917905401138 127.600 > 65 66 Te 0.78356979565570 0.93630081056520 0.32917905401138 127.600 > 65 67 Te 0.78356979565570 0.43630081056520 0.82917905401138 127.600 > 65 68 Te 0.78356979565570 0.93630081056520 0.82917905401138 127.600 > 65 69 Te 0.21643020434430 0.06369918943480 0.07917905401138 127.600 > 69 70 Te 0.21643020434430 0.56369918943480 0.07917905401138 127.600 > 69 71 Te 0.21643020434430 0.06369918943480 0.57917905401138 127.600 > 69 72 Te 0.21643020434430 0.56369918943480 0.57917905401138 127.600 > 69 73 Te 0.28356979565570 0.31369918943480 0.32917905401138 127.600 > 73 74 Te 0.28356979565570 0.81369918943480 0.32917905401138 127.600 > 73 75 Te 0.28356979565570 0.31369918943480 0.82917905401138 127.600 > 73 76 Te 0.28356979565570 0.81369918943480 0.82917905401138 127.600 > 73 77 Te 0.71643020434430 0.18630081056520 0.07917905401138 127.600 > 77 78 Te 0.71643020434430 0.68630081056520 0.07917905401138 127.600 > 77 79 Te 0.71643020434430 0.18630081056520 0.57917905401138 127.600 > 77 80 Te 0.71643020434430 0.68630081056520 0.57917905401138 127.600 > 77 81 Te 0.22083294149069 0.07743728603768 0.35149239415471 127.600 > 81 82 Te 0.22083294149069 0.57743728603768 0.35149239415471 127.600 > 81 83 Te 0.22083294149069 0.07743728603768 0.85149239415471 127.600 > 81 84 Te 0.22083294149069 0.57743728603768 0.85149239415471 127.600 > 81 85 Te 0.77916705850931 0.42256271396232 0.10149239415471 127.600 > 85 86 Te 0.77916705850931 0.92256271396232 0.10149239415471 127.600 > 85 87 Te 0.77916705850931 0.42256271396232 0.60149239415471 127.600 > 85 88 Te 0.77916705850931 0.92256271396232 0.60149239415471 127.600 > 85 89 Te 0.72083294149069 0.17256271396232 0.35149239415471 127.600 > 89 90 Te 0.72083294149069 0.67256271396232 0.35149239415471 127.600 > 89 91 Te 0.72083294149069 0.17256271396232 0.85149239415471 127.600 > 89 92 Te 0.72083294149069 0.67256271396232 0.85149239415471 127.600 > 89 93 Te 0.27916705850931 0.32743728603768 0.10149239415471 127.600 > 93 94 Te 0.27916705850931 0.82743728603768 0.10149239415471 127.600 > 93 95 Te 0.27916705850931 0.32743728603768 0.60149239415471 127.600 > 93 96 Te 0.27916705850931 0.82743728603768 0.60149239415471 127.600 > 93 97 Te 0.99488855118395 0.22786518787215 0.34008065262889 127.600 > 97 98 Te 0.99488855118395 0.72786518787215 0.34008065262889 127.600 > 97 99 Te 0.99488855118395 0.22786518787215 0.84008065262889 127.600 > 97 100 Te 0.99488855118395 0.72786518787215 0.84008065262889 127.600 > 97 101 Te 0.00511144881605 0.27213481212785 0.09008065262889 127.600 > 101 102 Te 0.00511144881605 0.77213481212785 0.09008065262889 127.600 > 101 103 Te 0.00511144881605 0.27213481212785 0.59008065262889 127.600 > 101 104 Te 0.00511144881605 0.77213481212785 0.59008065262889 127.600 > 101 105 Te 0.49488855118394 0.02213481212785 0.34008065262889 127.600 > 105 106 Te 0.49488855118394 0.52213481212785 0.34008065262889 127.600 > 105 107 Te 0.49488855118394 0.02213481212785 0.84008065262889 127.600 > 105 108 Te 0.49488855118394 0.52213481212785 0.84008065262889 127.600 > 105 109 Te 0.50511144881605 0.47786518787215 0.09008065262889 127.600 > 109 110 Te 0.50511144881605 0.97786518787215 0.09008065262889 127.600 > 109 111 Te 0.50511144881605 0.47786518787215 0.59008065262889 127.600 > 109 112 Te 0.50511144881605 0.97786518787215 0.59008065262889 127.600 > 109 113 Ba 0.83454753272359 0.30305328746962 0.46003329479527 137.327 > 113 114 Ba 0.83454753272359 0.80305328746962 0.46003329479527 137.327 > 113 115 Ba 0.83454753272359 0.30305328746962 0.96003329479527 137.327 > 113 116 Ba 0.83454753272359 0.80305328746962 0.96003329479527 137.327 > 113 117 Ba 0.16545246727641 0.19694671253038 0.21003329479527 137.327 > 117 118 Ba 0.16545246727641 0.69694671253038 0.21003329479527 137.327 > 117 119 Ba 0.16545246727641 0.19694671253038 0.71003329479527 137.327 > 117 120 Ba 0.16545246727641 0.69694671253038 0.71003329479527 137.327 > 117 121 Ba 0.33454753272359 0.44694671253038 0.46003329479527 137.327 > 121 122 Ba 0.33454753272359 0.94694671253038 0.46003329479527 137.327 > 121 123 Ba 0.33454753272359 0.44694671253038 0.96003329479527 137.327 > 121 124 Ba 0.33454753272359 0.94694671253038 0.96003329479527 137.327 > 121 125 Ba 0.66545246727641 0.05305328746962 0.21003329479527 137.327 > 125 126 Ba 0.66545246727641 0.55305328746962 0.21003329479527 137.327 > 125 127 Ba 0.66545246727641 0.05305328746962 0.71003329479527 137.327 > 125 128 Ba 0.66545246727641 0.55305328746962 0.71003329479527 137.327 > 125 129 Ba 0.81996223501065 0.28116204800072 0.21804479006470 137.327 > 129 130 Ba 0.81996223501065 0.78116204800072 0.21804479006470 137.327 > 129 131 Ba 0.81996223501065 0.28116204800072 0.71804479006470 137.327 > 129 132 Ba 0.81996223501065 0.78116204800072 0.71804479006470 137.327 > 129 133 Ba 0.18003776498936 0.21883795199928 0.46804479006470 137.327 > 133 134 Ba 0.18003776498936 0.71883795199928 0.46804479006470 137.327 > 133 135 Ba 0.18003776498936 0.21883795199928 0.96804479006470 137.327 > 133 136 Ba 0.18003776498936 0.71883795199928 0.96804479006470 137.327 > 133 137 Ba 0.31996223501065 0.46883795199928 0.21804479006470 137.327 > 137 138 Ba 0.31996223501065 0.96883795199928 0.21804479006470 137.327 > 137 139 Ba 0.31996223501065 0.46883795199928 0.71804479006470 137.327 > 137 140 Ba 0.31996223501065 0.96883795199928 0.71804479006470 137.327 > 137 141 Ba 0.68003776498935 0.03116204800072 0.46804479006470 137.327 > 141 142 Ba 0.68003776498935 0.53116204800072 0.46804479006470 137.327 > 141 143 Ba 0.68003776498935 0.03116204800072 0.96804479006470 137.327 > 141 144 Ba 0.68003776498935 0.53116204800072 0.96804479006470 137.327 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.7861159 0.0000000 0.0000000 0.0000000 13.2751247 0.0000000 0.0000000 0.0000000 15.5957736 -------------------------- Born effective charges -------------------------- 1 Ge 1.6279977 -0.4303324 0.2016520 -0.2995309 2.1818459 -0.7310650 -0.2840858 0.0069074 2.0296158 2 Ge 1.6279977 -0.4303324 -0.2016520 -0.2995309 2.1818459 0.7310650 0.2840858 -0.0069074 2.0296158 3 Ge 1.6279977 0.4303324 0.2016520 0.2995309 2.1818459 0.7310650 -0.2840858 -0.0069074 2.0296158 4 Ge 1.6279977 0.4303324 -0.2016520 0.2995309 2.1818459 -0.7310650 0.2840858 0.0069074 2.0296158 5 Ge 1.5869376 0.1260028 0.0355094 -0.0382215 2.3630847 -0.2566199 -0.4568807 -0.2122587 2.5458032 6 Ge 1.5869376 0.1260028 -0.0355094 -0.0382215 2.3630847 0.2566199 0.4568807 0.2122587 2.5458032 7 Ge 1.5869376 -0.1260028 0.0355094 0.0382215 2.3630847 0.2566199 -0.4568807 0.2122587 2.5458032 8 Ge 1.5869376 -0.1260028 -0.0355094 0.0382215 2.3630847 -0.2566199 0.4568807 -0.2122587 2.5458032 9 Te -1.8007943 0.5061288 -0.5601302 0.4381411 -1.9386897 0.3317829 -0.1783400 1.0260462 -3.5625269 10 Te -1.8007943 0.5061288 0.5601302 0.4381411 -1.9386897 -0.3317829 0.1783400 -1.0260462 -3.5625269 11 Te -1.8007943 -0.5061288 -0.5601302 -0.4381411 -1.9386897 -0.3317829 -0.1783400 -1.0260462 -3.5625269 12 Te -1.8007943 -0.5061288 0.5601302 -0.4381411 -1.9386897 0.3317829 0.1783400 1.0260462 -3.5625269 13 Te -1.4218864 0.1148050 -0.3165628 0.3522213 -1.7964639 0.3090761 0.0998971 0.1502844 -1.6818966 14 Te -1.4218864 0.1148050 0.3165628 0.3522213 -1.7964639 -0.3090761 -0.0998971 -0.1502844 -1.6818966 15 Te -1.4218864 -0.1148050 -0.3165628 -0.3522213 -1.7964639 -0.3090761 0.0998971 -0.1502844 -1.6818966 16 Te -1.4218864 -0.1148050 0.3165628 -0.3522213 -1.7964639 0.3090761 -0.0998971 0.1502844 -1.6818966 17 Te -1.6689465 -0.2270555 0.0678636 -0.0245586 -2.2484627 -0.1518562 -0.3211997 -0.1470696 -1.4287032 18 Te -1.6689465 -0.2270555 -0.0678636 -0.0245586 -2.2484627 0.1518562 0.3211997 0.1470696 -1.4287032 19 Te -1.6689465 0.2270555 0.0678636 0.0245586 -2.2484627 0.1518562 -0.3211997 0.1470696 -1.4287032 20 Te -1.6689465 0.2270555 -0.0678636 0.0245586 -2.2484627 -0.1518562 0.3211997 -0.1470696 -1.4287032 21 Te -0.9995803 -0.1469607 -0.1256889 -0.0494309 -1.7137970 -0.0470243 -0.2326926 -0.2110396 -1.8586358 22 Te -0.9995803 -0.1469607 0.1256889 -0.0494309 -1.7137970 0.0470243 0.2326926 0.2110396 -1.8586358 23 Te -0.9995803 0.1469607 -0.1256889 0.0494309 -1.7137970 0.0470243 -0.2326926 0.2110396 -1.8586358 24 Te -0.9995803 0.1469607 0.1256889 0.0494309 -1.7137970 -0.0470243 0.2326926 -0.2110396 -1.8586358 25 Te -2.6908871 0.0706428 -0.0072591 0.5814553 -2.4488410 0.4083483 -0.0596950 -0.1736142 -1.7200517 26 Te -2.6908871 0.0706428 0.0072591 0.5814553 -2.4488410 -0.4083483 0.0596950 0.1736142 -1.7200517 27 Te -2.6908871 -0.0706428 -0.0072591 -0.5814553 -2.4488410 -0.4083483 -0.0596950 0.1736142 -1.7200517 28 Te -2.6908871 -0.0706428 0.0072591 -0.5814553 -2.4488410 0.4083483 0.0596950 -0.1736142 -1.7200517 29 Ba 2.8480275 0.3233553 0.2690969 -0.1479004 2.6989284 0.1716732 0.2828539 -0.0376043 2.8992927 30 Ba 2.8480275 0.3233553 -0.2690969 -0.1479004 2.6989284 -0.1716732 -0.2828539 0.0376043 2.8992927 31 Ba 2.8480275 -0.3233553 0.2690969 0.1479004 2.6989284 -0.1716732 0.2828539 0.0376043 2.8992927 32 Ba 2.8480275 -0.3233553 -0.2690969 0.1479004 2.6989284 0.1716732 -0.2828539 -0.0376043 2.8992927 33 Ba 2.5191320 0.2670131 -0.4348353 -0.2606281 2.9023952 -0.2854603 0.2455941 -0.2469742 2.7771026 34 Ba 2.5191320 0.2670131 0.4348353 -0.2606281 2.9023952 0.2854603 -0.2455941 0.2469742 2.7771026 35 Ba 2.5191320 -0.2670131 -0.4348353 0.2606281 2.9023952 0.2854603 0.2455941 0.2469742 2.7771026 36 Ba 2.5191320 -0.2670131 0.4348353 0.2606281 2.9023952 -0.2854603 -0.2455941 -0.2469742 2.7771026 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 03:54:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:54:35]------------------------- 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: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.227209259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.083586640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.969274319999998 Atomic positions (fractional): 1 Ge 0.02413697282930 0.17531525044068 0.73114980388089 72.640 2 Ge 0.97586302717070 0.82468474955932 0.23114980388089 72.640 3 Ge 0.52413697282930 0.32468474955932 0.73114980388089 72.640 4 Ge 0.47586302717070 0.67531525044068 0.23114980388089 72.640 5 Ge 0.93548325148630 0.02134107591363 0.56410944543334 72.640 6 Ge 0.06451674851370 0.97865892408637 0.06410944543334 72.640 7 Ge 0.43548325148630 0.47865892408637 0.56410944543334 72.640 8 Ge 0.56451674851370 0.52134107591363 0.06410944543334 72.640 9 Te 0.92106646313035 0.20044501257033 0.36204693191727 127.600 10 Te 0.07893353686965 0.79955498742967 0.86204693191727 127.600 11 Te 0.42106646313035 0.29955498742967 0.36204693191727 127.600 12 Te 0.57893353686965 0.70044501257033 0.86204693191727 127.600 13 Te 0.94329406033017 0.18336817728573 0.97253345745860 127.600 14 Te 0.05670593966983 0.81663182271427 0.47253345745860 127.600 15 Te 0.44329406033017 0.31663182271427 0.97253345745860 127.600 16 Te 0.55670593966983 0.68336817728573 0.47253345745860 127.600 17 Te 0.78356979565570 0.87260162113039 0.65835810802276 127.600 18 Te 0.21643020434430 0.12739837886961 0.15835810802276 127.600 19 Te 0.28356979565570 0.62739837886961 0.65835810802276 127.600 20 Te 0.71643020434430 0.37260162113040 0.15835810802276 127.600 21 Te 0.22083294149069 0.15487457207536 0.70298478830941 127.600 22 Te 0.77916705850931 0.84512542792464 0.20298478830941 127.600 23 Te 0.72083294149069 0.34512542792464 0.70298478830941 127.600 24 Te 0.27916705850931 0.65487457207536 0.20298478830941 127.600 25 Te 0.99488855118395 0.45573037574429 0.68016130525778 127.600 26 Te 0.00511144881605 0.54426962425571 0.18016130525778 127.600 27 Te 0.49488855118394 0.04426962425571 0.68016130525778 127.600 28 Te 0.50511144881605 0.95573037574429 0.18016130525778 127.600 29 Ba 0.83454753272359 0.60610657493925 0.92006658959054 137.327 30 Ba 0.16545246727641 0.39389342506075 0.42006658959054 137.327 31 Ba 0.33454753272359 0.89389342506075 0.92006658959054 137.327 32 Ba 0.66545246727641 0.10610657493925 0.42006658959054 137.327 33 Ba 0.81996223501065 0.56232409600144 0.43608958012941 137.327 34 Ba 0.18003776498936 0.43767590399856 0.93608958012941 137.327 35 Ba 0.31996223501065 0.93767590399856 0.43608958012941 137.327 36 Ba 0.68003776498935 0.06232409600144 0.93608958012941 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.227209259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.167173280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.938548639999997 Atomic positions (fractional): 1 Ge 0.02413697282930 0.08765762522034 0.36557490194045 72.640 > 1 2 Ge 0.02413697282930 0.58765762522034 0.36557490194045 72.640 > 1 3 Ge 0.02413697282930 0.08765762522034 0.86557490194045 72.640 > 1 4 Ge 0.02413697282930 0.58765762522034 0.86557490194045 72.640 > 1 5 Ge 0.97586302717070 0.41234237477966 0.11557490194044 72.640 > 5 6 Ge 0.97586302717070 0.91234237477966 0.11557490194044 72.640 > 5 7 Ge 0.97586302717070 0.41234237477966 0.61557490194044 72.640 > 5 8 Ge 0.97586302717070 0.91234237477966 0.61557490194044 72.640 > 5 9 Ge 0.52413697282930 0.16234237477966 0.36557490194045 72.640 > 9 10 Ge 0.52413697282930 0.66234237477966 0.36557490194045 72.640 > 9 11 Ge 0.52413697282930 0.16234237477966 0.86557490194045 72.640 > 9 12 Ge 0.52413697282930 0.66234237477966 0.86557490194045 72.640 > 9 13 Ge 0.47586302717070 0.33765762522034 0.11557490194044 72.640 > 13 14 Ge 0.47586302717070 0.83765762522034 0.11557490194044 72.640 > 13 15 Ge 0.47586302717070 0.33765762522034 0.61557490194044 72.640 > 13 16 Ge 0.47586302717070 0.83765762522034 0.61557490194044 72.640 > 13 17 Ge 0.93548325148630 0.01067053795682 0.28205472271667 72.640 > 17 18 Ge 0.93548325148630 0.51067053795682 0.28205472271667 72.640 > 17 19 Ge 0.93548325148630 0.01067053795682 0.78205472271667 72.640 > 17 20 Ge 0.93548325148630 0.51067053795682 0.78205472271667 72.640 > 17 21 Ge 0.06451674851370 0.48932946204318 0.03205472271667 72.640 > 21 22 Ge 0.06451674851370 0.98932946204318 0.03205472271667 72.640 > 21 23 Ge 0.06451674851370 0.48932946204318 0.53205472271667 72.640 > 21 24 Ge 0.06451674851370 0.98932946204318 0.53205472271667 72.640 > 21 25 Ge 0.43548325148630 0.23932946204318 0.28205472271667 72.640 > 25 26 Ge 0.43548325148630 0.73932946204318 0.28205472271667 72.640 > 25 27 Ge 0.43548325148630 0.23932946204318 0.78205472271667 72.640 > 25 28 Ge 0.43548325148630 0.73932946204318 0.78205472271667 72.640 > 25 29 Ge 0.56451674851370 0.26067053795682 0.03205472271667 72.640 > 29 30 Ge 0.56451674851370 0.76067053795682 0.03205472271667 72.640 > 29 31 Ge 0.56451674851370 0.26067053795682 0.53205472271667 72.640 > 29 32 Ge 0.56451674851370 0.76067053795682 0.53205472271667 72.640 > 29 33 Te 0.92106646313035 0.10022250628516 0.18102346595864 127.600 > 33 34 Te 0.92106646313035 0.60022250628516 0.18102346595864 127.600 > 33 35 Te 0.92106646313035 0.10022250628516 0.68102346595864 127.600 > 33 36 Te 0.92106646313035 0.60022250628516 0.68102346595864 127.600 > 33 37 Te 0.07893353686965 0.39977749371484 0.43102346595864 127.600 > 37 38 Te 0.07893353686965 0.89977749371484 0.43102346595864 127.600 > 37 39 Te 0.07893353686965 0.39977749371484 0.93102346595864 127.600 > 37 40 Te 0.07893353686965 0.89977749371484 0.93102346595864 127.600 > 37 41 Te 0.42106646313035 0.14977749371484 0.18102346595864 127.600 > 41 42 Te 0.42106646313035 0.64977749371484 0.18102346595864 127.600 > 41 43 Te 0.42106646313035 0.14977749371484 0.68102346595864 127.600 > 41 44 Te 0.42106646313035 0.64977749371484 0.68102346595864 127.600 > 41 45 Te 0.57893353686965 0.35022250628516 0.43102346595864 127.600 > 45 46 Te 0.57893353686965 0.85022250628516 0.43102346595864 127.600 > 45 47 Te 0.57893353686965 0.35022250628516 0.93102346595864 127.600 > 45 48 Te 0.57893353686965 0.85022250628516 0.93102346595864 127.600 > 45 49 Te 0.94329406033017 0.09168408864286 0.48626672872930 127.600 > 49 50 Te 0.94329406033017 0.59168408864286 0.48626672872930 127.600 > 49 51 Te 0.94329406033017 0.09168408864286 0.98626672872930 127.600 > 49 52 Te 0.94329406033017 0.59168408864286 0.98626672872930 127.600 > 49 53 Te 0.05670593966983 0.40831591135714 0.23626672872930 127.600 > 53 54 Te 0.05670593966983 0.90831591135714 0.23626672872930 127.600 > 53 55 Te 0.05670593966983 0.40831591135714 0.73626672872930 127.600 > 53 56 Te 0.05670593966983 0.90831591135714 0.73626672872930 127.600 > 53 57 Te 0.44329406033017 0.15831591135714 0.48626672872930 127.600 > 57 58 Te 0.44329406033017 0.65831591135714 0.48626672872930 127.600 > 57 59 Te 0.44329406033017 0.15831591135714 0.98626672872930 127.600 > 57 60 Te 0.44329406033017 0.65831591135714 0.98626672872930 127.600 > 57 61 Te 0.55670593966983 0.34168408864286 0.23626672872930 127.600 > 61 62 Te 0.55670593966983 0.84168408864286 0.23626672872930 127.600 > 61 63 Te 0.55670593966983 0.34168408864286 0.73626672872930 127.600 > 61 64 Te 0.55670593966983 0.84168408864286 0.73626672872930 127.600 > 61 65 Te 0.78356979565570 0.43630081056520 0.32917905401138 127.600 > 65 66 Te 0.78356979565570 0.93630081056520 0.32917905401138 127.600 > 65 67 Te 0.78356979565570 0.43630081056520 0.82917905401138 127.600 > 65 68 Te 0.78356979565570 0.93630081056520 0.82917905401138 127.600 > 65 69 Te 0.21643020434430 0.06369918943480 0.07917905401138 127.600 > 69 70 Te 0.21643020434430 0.56369918943480 0.07917905401138 127.600 > 69 71 Te 0.21643020434430 0.06369918943480 0.57917905401138 127.600 > 69 72 Te 0.21643020434430 0.56369918943480 0.57917905401138 127.600 > 69 73 Te 0.28356979565570 0.31369918943480 0.32917905401138 127.600 > 73 74 Te 0.28356979565570 0.81369918943480 0.32917905401138 127.600 > 73 75 Te 0.28356979565570 0.31369918943480 0.82917905401138 127.600 > 73 76 Te 0.28356979565570 0.81369918943480 0.82917905401138 127.600 > 73 77 Te 0.71643020434430 0.18630081056520 0.07917905401138 127.600 > 77 78 Te 0.71643020434430 0.68630081056520 0.07917905401138 127.600 > 77 79 Te 0.71643020434430 0.18630081056520 0.57917905401138 127.600 > 77 80 Te 0.71643020434430 0.68630081056520 0.57917905401138 127.600 > 77 81 Te 0.22083294149069 0.07743728603768 0.35149239415471 127.600 > 81 82 Te 0.22083294149069 0.57743728603768 0.35149239415471 127.600 > 81 83 Te 0.22083294149069 0.07743728603768 0.85149239415471 127.600 > 81 84 Te 0.22083294149069 0.57743728603768 0.85149239415471 127.600 > 81 85 Te 0.77916705850931 0.42256271396232 0.10149239415471 127.600 > 85 86 Te 0.77916705850931 0.92256271396232 0.10149239415471 127.600 > 85 87 Te 0.77916705850931 0.42256271396232 0.60149239415471 127.600 > 85 88 Te 0.77916705850931 0.92256271396232 0.60149239415471 127.600 > 85 89 Te 0.72083294149069 0.17256271396232 0.35149239415471 127.600 > 89 90 Te 0.72083294149069 0.67256271396232 0.35149239415471 127.600 > 89 91 Te 0.72083294149069 0.17256271396232 0.85149239415471 127.600 > 89 92 Te 0.72083294149069 0.67256271396232 0.85149239415471 127.600 > 89 93 Te 0.27916705850931 0.32743728603768 0.10149239415471 127.600 > 93 94 Te 0.27916705850931 0.82743728603768 0.10149239415471 127.600 > 93 95 Te 0.27916705850931 0.32743728603768 0.60149239415471 127.600 > 93 96 Te 0.27916705850931 0.82743728603768 0.60149239415471 127.600 > 93 97 Te 0.99488855118395 0.22786518787215 0.34008065262889 127.600 > 97 98 Te 0.99488855118395 0.72786518787215 0.34008065262889 127.600 > 97 99 Te 0.99488855118395 0.22786518787215 0.84008065262889 127.600 > 97 100 Te 0.99488855118395 0.72786518787215 0.84008065262889 127.600 > 97 101 Te 0.00511144881605 0.27213481212785 0.09008065262889 127.600 > 101 102 Te 0.00511144881605 0.77213481212785 0.09008065262889 127.600 > 101 103 Te 0.00511144881605 0.27213481212785 0.59008065262889 127.600 > 101 104 Te 0.00511144881605 0.77213481212785 0.59008065262889 127.600 > 101 105 Te 0.49488855118394 0.02213481212785 0.34008065262889 127.600 > 105 106 Te 0.49488855118394 0.52213481212785 0.34008065262889 127.600 > 105 107 Te 0.49488855118394 0.02213481212785 0.84008065262889 127.600 > 105 108 Te 0.49488855118394 0.52213481212785 0.84008065262889 127.600 > 105 109 Te 0.50511144881605 0.47786518787215 0.09008065262889 127.600 > 109 110 Te 0.50511144881605 0.97786518787215 0.09008065262889 127.600 > 109 111 Te 0.50511144881605 0.47786518787215 0.59008065262889 127.600 > 109 112 Te 0.50511144881605 0.97786518787215 0.59008065262889 127.600 > 109 113 Ba 0.83454753272359 0.30305328746962 0.46003329479527 137.327 > 113 114 Ba 0.83454753272359 0.80305328746962 0.46003329479527 137.327 > 113 115 Ba 0.83454753272359 0.30305328746962 0.96003329479527 137.327 > 113 116 Ba 0.83454753272359 0.80305328746962 0.96003329479527 137.327 > 113 117 Ba 0.16545246727641 0.19694671253038 0.21003329479527 137.327 > 117 118 Ba 0.16545246727641 0.69694671253038 0.21003329479527 137.327 > 117 119 Ba 0.16545246727641 0.19694671253038 0.71003329479527 137.327 > 117 120 Ba 0.16545246727641 0.69694671253038 0.71003329479527 137.327 > 117 121 Ba 0.33454753272359 0.44694671253038 0.46003329479527 137.327 > 121 122 Ba 0.33454753272359 0.94694671253038 0.46003329479527 137.327 > 121 123 Ba 0.33454753272359 0.44694671253038 0.96003329479527 137.327 > 121 124 Ba 0.33454753272359 0.94694671253038 0.96003329479527 137.327 > 121 125 Ba 0.66545246727641 0.05305328746962 0.21003329479527 137.327 > 125 126 Ba 0.66545246727641 0.55305328746962 0.21003329479527 137.327 > 125 127 Ba 0.66545246727641 0.05305328746962 0.71003329479527 137.327 > 125 128 Ba 0.66545246727641 0.55305328746962 0.71003329479527 137.327 > 125 129 Ba 0.81996223501065 0.28116204800072 0.21804479006470 137.327 > 129 130 Ba 0.81996223501065 0.78116204800072 0.21804479006470 137.327 > 129 131 Ba 0.81996223501065 0.28116204800072 0.71804479006470 137.327 > 129 132 Ba 0.81996223501065 0.78116204800072 0.71804479006470 137.327 > 129 133 Ba 0.18003776498936 0.21883795199928 0.46804479006470 137.327 > 133 134 Ba 0.18003776498936 0.71883795199928 0.46804479006470 137.327 > 133 135 Ba 0.18003776498936 0.21883795199928 0.96804479006470 137.327 > 133 136 Ba 0.18003776498936 0.71883795199928 0.96804479006470 137.327 > 133 137 Ba 0.31996223501065 0.46883795199928 0.21804479006470 137.327 > 137 138 Ba 0.31996223501065 0.96883795199928 0.21804479006470 137.327 > 137 139 Ba 0.31996223501065 0.46883795199928 0.71804479006470 137.327 > 137 140 Ba 0.31996223501065 0.96883795199928 0.71804479006470 137.327 > 137 141 Ba 0.68003776498935 0.03116204800072 0.46804479006470 137.327 > 141 142 Ba 0.68003776498935 0.53116204800072 0.46804479006470 137.327 > 141 143 Ba 0.68003776498935 0.03116204800072 0.96804479006470 137.327 > 141 144 Ba 0.68003776498935 0.53116204800072 0.96804479006470 137.327 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.7861159 0.0000000 0.0000000 0.0000000 13.2751247 0.0000000 0.0000000 0.0000000 15.5957736 -------------------------- Born effective charges -------------------------- 1 Ge 1.6279977 -0.4303324 0.2016520 -0.2995309 2.1818459 -0.7310650 -0.2840858 0.0069074 2.0296158 2 Ge 1.6279977 -0.4303324 -0.2016520 -0.2995309 2.1818459 0.7310650 0.2840858 -0.0069074 2.0296158 3 Ge 1.6279977 0.4303324 0.2016520 0.2995309 2.1818459 0.7310650 -0.2840858 -0.0069074 2.0296158 4 Ge 1.6279977 0.4303324 -0.2016520 0.2995309 2.1818459 -0.7310650 0.2840858 0.0069074 2.0296158 5 Ge 1.5869376 0.1260028 0.0355094 -0.0382215 2.3630847 -0.2566199 -0.4568807 -0.2122587 2.5458032 6 Ge 1.5869376 0.1260028 -0.0355094 -0.0382215 2.3630847 0.2566199 0.4568807 0.2122587 2.5458032 7 Ge 1.5869376 -0.1260028 0.0355094 0.0382215 2.3630847 0.2566199 -0.4568807 0.2122587 2.5458032 8 Ge 1.5869376 -0.1260028 -0.0355094 0.0382215 2.3630847 -0.2566199 0.4568807 -0.2122587 2.5458032 9 Te -1.8007943 0.5061288 -0.5601302 0.4381411 -1.9386897 0.3317829 -0.1783400 1.0260462 -3.5625269 10 Te -1.8007943 0.5061288 0.5601302 0.4381411 -1.9386897 -0.3317829 0.1783400 -1.0260462 -3.5625269 11 Te -1.8007943 -0.5061288 -0.5601302 -0.4381411 -1.9386897 -0.3317829 -0.1783400 -1.0260462 -3.5625269 12 Te -1.8007943 -0.5061288 0.5601302 -0.4381411 -1.9386897 0.3317829 0.1783400 1.0260462 -3.5625269 13 Te -1.4218864 0.1148050 -0.3165628 0.3522213 -1.7964639 0.3090761 0.0998971 0.1502844 -1.6818966 14 Te -1.4218864 0.1148050 0.3165628 0.3522213 -1.7964639 -0.3090761 -0.0998971 -0.1502844 -1.6818966 15 Te -1.4218864 -0.1148050 -0.3165628 -0.3522213 -1.7964639 -0.3090761 0.0998971 -0.1502844 -1.6818966 16 Te -1.4218864 -0.1148050 0.3165628 -0.3522213 -1.7964639 0.3090761 -0.0998971 0.1502844 -1.6818966 17 Te -1.6689465 -0.2270555 0.0678636 -0.0245586 -2.2484627 -0.1518562 -0.3211997 -0.1470696 -1.4287032 18 Te -1.6689465 -0.2270555 -0.0678636 -0.0245586 -2.2484627 0.1518562 0.3211997 0.1470696 -1.4287032 19 Te -1.6689465 0.2270555 0.0678636 0.0245586 -2.2484627 0.1518562 -0.3211997 0.1470696 -1.4287032 20 Te -1.6689465 0.2270555 -0.0678636 0.0245586 -2.2484627 -0.1518562 0.3211997 -0.1470696 -1.4287032 21 Te -0.9995803 -0.1469607 -0.1256889 -0.0494309 -1.7137970 -0.0470243 -0.2326926 -0.2110396 -1.8586358 22 Te -0.9995803 -0.1469607 0.1256889 -0.0494309 -1.7137970 0.0470243 0.2326926 0.2110396 -1.8586358 23 Te -0.9995803 0.1469607 -0.1256889 0.0494309 -1.7137970 0.0470243 -0.2326926 0.2110396 -1.8586358 24 Te -0.9995803 0.1469607 0.1256889 0.0494309 -1.7137970 -0.0470243 0.2326926 -0.2110396 -1.8586358 25 Te -2.6908871 0.0706428 -0.0072591 0.5814553 -2.4488410 0.4083483 -0.0596950 -0.1736142 -1.7200517 26 Te -2.6908871 0.0706428 0.0072591 0.5814553 -2.4488410 -0.4083483 0.0596950 0.1736142 -1.7200517 27 Te -2.6908871 -0.0706428 -0.0072591 -0.5814553 -2.4488410 -0.4083483 -0.0596950 0.1736142 -1.7200517 28 Te -2.6908871 -0.0706428 0.0072591 -0.5814553 -2.4488410 0.4083483 0.0596950 -0.1736142 -1.7200517 29 Ba 2.8480275 0.3233553 0.2690969 -0.1479004 2.6989284 0.1716732 0.2828539 -0.0376043 2.8992927 30 Ba 2.8480275 0.3233553 -0.2690969 -0.1479004 2.6989284 -0.1716732 -0.2828539 0.0376043 2.8992927 31 Ba 2.8480275 -0.3233553 0.2690969 0.1479004 2.6989284 -0.1716732 0.2828539 0.0376043 2.8992927 32 Ba 2.8480275 -0.3233553 -0.2690969 0.1479004 2.6989284 0.1716732 -0.2828539 -0.0376043 2.8992927 33 Ba 2.5191320 0.2670131 -0.4348353 -0.2606281 2.9023952 -0.2854603 0.2455941 -0.2469742 2.7771026 34 Ba 2.5191320 0.2670131 0.4348353 -0.2606281 2.9023952 0.2854603 -0.2455941 0.2469742 2.7771026 35 Ba 2.5191320 -0.2670131 -0.4348353 0.2606281 2.9023952 0.2854603 0.2455941 0.2469742 2.7771026 36 Ba 2.5191320 -0.2670131 0.4348353 0.2606281 2.9023952 -0.2854603 -0.2455941 -0.2469742 2.7771026 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 6 5 ] 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: 299, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 -0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 -0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 -0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 -0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 -0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 -0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 -0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 -0.000) 0.000 2.104 ( 0.000 0.000 -0.000) 0.000 2.148 ( 0.000 0.000 -0.000) 0.000 2.148 ( 0.000 0.000 -0.000) 0.000 2.183 ( 0.000 0.000 -0.000) 0.000 2.244 ( 0.000 0.000 -0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 -0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 -0.000) 0.000 2.456 ( 0.000 0.000 -0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 -0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 -0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 -0.000) 0.000 2.751 ( 0.000 0.000 -0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 -0.000) 0.000 2.861 ( 0.000 0.000 -0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 -0.000) 0.000 2.955 ( 0.000 0.000 -0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 -0.000) 0.000 3.109 ( 0.000 0.000 -0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.376 ( 0.000 0.000 -0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 -0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 -0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.707 ( 0.000 0.000 -0.000) 0.000 5.774 ( 0.000 0.000 -0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 6.075 ( 0.000 0.000 -0.000) 0.000 6.076 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.539 ( 0.000 0.000 0.000) 0.000 6.638 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 -0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.746 ( 0.000 0.000 0.000) 0.000 6.748 ( 0.000 0.000 0.000) 0.000 6.814 ( 0.000 0.000 -0.000) 0.000 7.925 ( 0.000 0.000 -0.000) 0.000 7.942 ( 0.000 0.000 -0.000) 0.000 7.945 ( 0.000 0.000 0.000) 0.000 7.949 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( 13.841 0.000 0.000) 13.841 0.335 ( 17.847 0.000 0.000) 17.847 0.552 ( 27.150 0.000 0.000) 27.150 0.755 ( -10.620 0.000 0.000) 10.620 0.942 ( -12.339 0.000 0.000) 12.339 1.063 ( 2.505 0.000 0.000) 2.505 1.105 ( 4.523 0.000 0.000) 4.523 1.149 ( -0.931 0.000 0.000) 0.931 1.236 ( -0.657 0.000 0.000) 0.657 1.247 ( 1.125 0.000 0.000) 1.125 1.314 ( 0.415 0.000 0.000) 0.415 1.315 ( -1.468 0.000 0.000) 1.468 1.364 ( 0.018 0.000 0.000) 0.018 1.387 ( -1.935 0.000 0.000) 1.935 1.419 ( -3.174 0.000 0.000) 3.174 1.454 ( -4.691 0.000 0.000) 4.691 1.475 ( 1.746 0.000 0.000) 1.746 1.507 ( -7.146 0.000 0.000) 7.146 1.543 ( 5.951 0.000 0.000) 5.951 1.562 ( 5.799 0.000 0.000) 5.799 1.604 ( -5.866 0.000 0.000) 5.866 1.627 ( -3.095 0.000 0.000) 3.095 1.659 ( 4.886 0.000 0.000) 4.886 1.720 ( -0.418 0.000 0.000) 0.418 1.764 ( 2.053 0.000 0.000) 2.053 1.791 ( 0.264 0.000 0.000) 0.264 1.818 ( -3.440 0.000 0.000) 3.440 1.842 ( -4.309 0.000 0.000) 4.309 1.852 ( 1.706 0.000 0.000) 1.706 1.855 ( -3.782 0.000 0.000) 3.782 1.909 ( 0.221 0.000 0.000) 0.221 1.915 ( 0.706 0.000 0.000) 0.706 1.952 ( 0.093 0.000 0.000) 0.093 1.953 ( 1.499 0.000 0.000) 1.499 1.976 ( 3.648 0.000 0.000) 3.648 1.996 ( -4.473 0.000 0.000) 4.473 2.029 ( -1.877 0.000 0.000) 1.877 2.061 ( -5.301 0.000 0.000) 5.301 2.147 ( 3.166 0.000 0.000) 3.166 2.151 ( 3.053 0.000 0.000) 3.053 2.199 ( 2.180 0.000 0.000) 2.180 2.206 ( 1.963 0.000 0.000) 1.963 2.262 ( -7.526 0.000 0.000) 7.526 2.265 ( -0.743 0.000 0.000) 0.743 2.290 ( 3.134 0.000 0.000) 3.134 2.316 ( 0.647 0.000 0.000) 0.647 2.319 ( 2.177 0.000 0.000) 2.177 2.335 ( 0.607 0.000 0.000) 0.607 2.412 ( -0.387 0.000 0.000) 0.387 2.423 ( 0.518 0.000 0.000) 0.518 2.441 ( -1.184 0.000 0.000) 1.184 2.461 ( -0.929 0.000 0.000) 0.929 2.549 ( 1.067 0.000 0.000) 1.067 2.552 ( -0.433 0.000 0.000) 0.433 2.572 ( -1.463 0.000 0.000) 1.463 2.582 ( 4.275 0.000 0.000) 4.275 2.668 ( -2.048 0.000 0.000) 2.048 2.669 ( 7.011 0.000 0.000) 7.011 2.703 ( -0.438 0.000 0.000) 0.438 2.710 ( -0.277 0.000 0.000) 0.277 2.763 ( 0.813 0.000 0.000) 0.813 2.774 ( 0.921 0.000 0.000) 0.921 2.789 ( -3.409 0.000 0.000) 3.409 2.861 ( -0.705 0.000 0.000) 0.705 2.880 ( -1.549 0.000 0.000) 1.549 2.909 ( -1.542 0.000 0.000) 1.542 2.928 ( 3.085 0.000 0.000) 3.085 3.001 ( 0.227 0.000 0.000) 0.227 3.012 ( 4.065 0.000 0.000) 4.065 3.052 ( -1.486 0.000 0.000) 1.486 3.080 ( -1.611 0.000 0.000) 1.611 3.130 ( 0.109 0.000 0.000) 0.109 3.131 ( -0.423 0.000 0.000) 0.423 3.179 ( -1.220 0.000 0.000) 1.220 3.265 ( 2.078 0.000 0.000) 2.078 3.316 ( 0.301 0.000 0.000) 0.301 3.348 ( -1.070 0.000 0.000) 1.070 3.380 ( -1.996 0.000 0.000) 1.996 3.403 ( 1.616 0.000 0.000) 1.616 3.471 ( -1.085 0.000 0.000) 1.085 3.611 ( -0.574 0.000 0.000) 0.574 3.620 ( -0.627 0.000 0.000) 0.627 3.668 ( 1.077 0.000 0.000) 1.077 3.681 ( 0.194 0.000 0.000) 0.194 4.677 ( 0.164 0.000 0.000) 0.164 4.688 ( -0.283 0.000 0.000) 0.283 4.789 ( 0.309 0.000 0.000) 0.309 4.800 ( -0.107 0.000 0.000) 0.107 5.704 ( 0.019 0.000 0.000) 0.019 5.706 ( -0.077 0.000 0.000) 0.077 5.779 ( 0.461 0.000 0.000) 0.461 5.800 ( -0.423 0.000 0.000) 0.423 6.074 ( -0.049 0.000 0.000) 0.049 6.075 ( -0.067 0.000 0.000) 0.067 6.144 ( 1.027 0.000 0.000) 1.027 6.193 ( -1.032 0.000 0.000) 1.032 6.595 ( 0.684 0.000 0.000) 0.684 6.629 ( -0.814 0.000 0.000) 0.814 6.652 ( 0.250 0.000 0.000) 0.250 6.653 ( 0.223 0.000 0.000) 0.223 6.734 ( -0.224 0.000 0.000) 0.224 6.742 ( -0.383 0.000 0.000) 0.383 6.769 ( 1.008 0.000 0.000) 1.008 6.807 ( -0.695 0.000 0.000) 0.695 7.926 ( 0.124 0.000 0.000) 0.124 7.937 ( -0.408 0.000 0.000) 0.408 7.947 ( 0.199 0.000 0.000) 0.199 7.951 ( 0.092 0.000 0.000) 0.092 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -12.394 0.000 0.000) 12.394 0.518 ( 12.394 0.000 0.000) 12.394 0.664 ( -15.954 0.000 0.000) 15.954 0.664 ( 15.954 0.000 0.000) 15.954 1.001 ( -16.595 0.000 0.000) 16.595 1.001 ( 16.595 0.000 0.000) 16.595 1.126 ( -2.221 0.000 0.000) 2.221 1.126 ( 2.221 0.000 0.000) 2.221 1.248 ( -2.065 0.000 0.000) 2.065 1.248 ( 2.065 0.000 0.000) 2.065 1.318 ( -0.798 0.000 0.000) 0.798 1.318 ( 0.798 0.000 0.000) 0.798 1.353 ( -1.436 0.000 0.000) 1.436 1.353 ( 1.436 0.000 0.000) 1.436 1.379 ( -0.400 0.000 0.000) 0.400 1.379 ( 0.400 0.000 0.000) 0.400 1.453 ( -5.982 0.000 0.000) 5.982 1.453 ( 5.982 0.000 0.000) 5.982 1.557 ( -3.289 0.000 0.000) 3.289 1.557 ( 3.289 0.000 0.000) 3.289 1.662 ( -0.822 0.000 0.000) 0.822 1.662 ( 0.822 0.000 0.000) 0.822 1.704 ( -0.956 0.000 0.000) 0.956 1.704 ( 0.956 0.000 0.000) 0.956 1.754 ( -2.063 0.000 0.000) 2.063 1.754 ( 2.063 0.000 0.000) 2.063 1.808 ( -0.377 0.000 0.000) 0.377 1.808 ( 0.377 0.000 0.000) 0.377 1.819 ( -3.454 0.000 0.000) 3.454 1.819 ( 3.454 0.000 0.000) 3.454 1.927 ( -0.586 0.000 0.000) 0.586 1.927 ( 0.586 0.000 0.000) 0.586 1.942 ( -0.356 0.000 0.000) 0.356 1.942 ( 0.356 0.000 0.000) 0.356 1.995 ( -1.176 0.000 0.000) 1.176 1.995 ( 1.176 0.000 0.000) 1.176 2.079 ( -7.218 0.000 0.000) 7.218 2.079 ( 7.218 0.000 0.000) 7.218 2.112 ( -7.870 0.000 0.000) 7.870 2.112 ( 7.870 0.000 0.000) 7.870 2.196 ( -0.649 0.000 0.000) 0.649 2.196 ( 0.649 0.000 0.000) 0.649 2.248 ( -1.744 0.000 0.000) 1.744 2.248 ( 1.744 0.000 0.000) 1.744 2.337 ( -0.387 0.000 0.000) 0.387 2.337 ( 0.387 0.000 0.000) 0.387 2.354 ( -0.023 0.000 0.000) 0.023 2.354 ( 0.023 0.000 0.000) 0.023 2.414 ( -0.628 0.000 0.000) 0.628 2.414 ( 0.628 0.000 0.000) 0.628 2.437 ( -1.650 0.000 0.000) 1.650 2.437 ( 1.650 0.000 0.000) 1.650 2.541 ( -0.908 0.000 0.000) 0.908 2.541 ( 0.908 0.000 0.000) 0.908 2.587 ( -2.059 0.000 0.000) 2.059 2.587 ( 2.059 0.000 0.000) 2.059 2.692 ( -1.572 0.000 0.000) 1.572 2.692 ( 1.572 0.000 0.000) 1.572 2.715 ( -2.822 0.000 0.000) 2.822 2.715 ( 2.822 0.000 0.000) 2.822 2.768 ( -1.894 0.000 0.000) 1.894 2.768 ( 1.894 0.000 0.000) 1.894 2.826 ( -3.450 0.000 0.000) 3.450 2.826 ( 3.450 0.000 0.000) 3.450 2.866 ( -1.700 0.000 0.000) 1.700 2.866 ( 1.700 0.000 0.000) 1.700 2.985 ( -2.244 0.000 0.000) 2.244 2.985 ( 2.244 0.000 0.000) 2.244 3.044 ( -0.919 0.000 0.000) 0.919 3.044 ( 0.919 0.000 0.000) 0.919 3.095 ( -3.393 0.000 0.000) 3.393 3.095 ( 3.393 0.000 0.000) 3.393 3.145 ( -1.614 0.000 0.000) 1.614 3.145 ( 1.614 0.000 0.000) 1.614 3.314 ( -2.556 0.000 0.000) 2.556 3.314 ( 2.556 0.000 0.000) 2.556 3.338 ( -2.005 0.000 0.000) 2.005 3.338 ( 2.005 0.000 0.000) 2.005 3.440 ( -2.042 0.000 0.000) 2.042 3.440 ( 2.042 0.000 0.000) 2.042 3.609 ( -0.385 0.000 0.000) 0.385 3.609 ( 0.385 0.000 0.000) 0.385 3.681 ( -0.273 0.000 0.000) 0.273 3.681 ( 0.273 0.000 0.000) 0.273 4.682 ( -0.310 0.000 0.000) 0.310 4.682 ( 0.310 0.000 0.000) 0.310 4.796 ( -0.303 0.000 0.000) 0.303 4.796 ( 0.303 0.000 0.000) 0.303 5.705 ( -0.067 0.000 0.000) 0.067 5.705 ( 0.067 0.000 0.000) 0.067 5.790 ( -0.625 0.000 0.000) 0.625 5.790 ( 0.625 0.000 0.000) 0.625 6.074 ( -0.044 0.000 0.000) 0.044 6.074 ( 0.044 0.000 0.000) 0.044 6.168 ( -1.421 0.000 0.000) 1.421 6.168 ( 1.421 0.000 0.000) 1.421 6.611 ( -0.999 0.000 0.000) 0.999 6.611 ( 0.999 0.000 0.000) 0.999 6.656 ( -0.028 0.000 0.000) 0.028 6.656 ( 0.028 0.000 0.000) 0.028 6.734 ( -0.279 0.000 0.000) 0.279 6.734 ( 0.279 0.000 0.000) 0.279 6.789 ( -1.083 0.000 0.000) 1.083 6.789 ( 1.083 0.000 0.000) 1.083 7.930 ( -0.319 0.000 0.000) 0.319 7.930 ( 0.319 0.000 0.000) 0.319 7.951 ( -0.133 0.000 0.000) 0.133 7.951 ( 0.133 0.000 0.000) 0.133 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 0.000 13.521 0.000) 13.521 0.363 ( 0.000 19.594 0.000) 19.594 0.511 ( 0.000 26.837 0.000) 26.837 0.938 ( 0.000 2.799 0.000) 2.799 1.055 ( 0.000 2.926 0.000) 2.926 1.060 ( 0.000 -0.523 0.000) 0.523 1.108 ( 0.000 3.731 0.000) 3.731 1.131 ( 0.000 -0.847 0.000) 0.847 1.246 ( 0.000 0.433 0.000) 0.433 1.274 ( 0.000 2.027 0.000) 2.027 1.321 ( 0.000 1.329 0.000) 1.329 1.362 ( 0.000 -1.234 0.000) 1.234 1.368 ( 0.000 -1.047 0.000) 1.047 1.410 ( 0.000 1.497 0.000) 1.497 1.415 ( 0.000 -2.069 0.000) 2.069 1.455 ( 0.000 2.428 0.000) 2.428 1.492 ( 0.000 3.727 0.000) 3.727 1.529 ( 0.000 -3.339 0.000) 3.339 1.543 ( 0.000 -1.694 0.000) 1.694 1.557 ( 0.000 0.492 0.000) 0.492 1.574 ( 0.000 -1.490 0.000) 1.490 1.595 ( 0.000 -0.034 0.000) 0.034 1.642 ( 0.000 -4.091 0.000) 4.091 1.697 ( 0.000 1.705 0.000) 1.705 1.751 ( 0.000 -0.861 0.000) 0.861 1.769 ( 0.000 -2.267 0.000) 2.267 1.808 ( 0.000 -1.154 0.000) 1.154 1.839 ( 0.000 -1.841 0.000) 1.841 1.851 ( 0.000 -3.518 0.000) 3.518 1.898 ( 0.000 -3.596 0.000) 3.596 1.913 ( 0.000 -0.178 0.000) 0.178 1.918 ( 0.000 -1.169 0.000) 1.169 1.919 ( 0.000 1.839 0.000) 1.839 1.974 ( 0.000 -1.102 0.000) 1.102 1.984 ( 0.000 2.688 0.000) 2.688 2.018 ( 0.000 -0.890 0.000) 0.890 2.067 ( 0.000 -0.771 0.000) 0.771 2.078 ( 0.000 -1.651 0.000) 1.651 2.108 ( 0.000 -2.431 0.000) 2.431 2.136 ( 0.000 2.992 0.000) 2.992 2.142 ( 0.000 -0.199 0.000) 0.199 2.189 ( 0.000 -5.739 0.000) 5.739 2.222 ( 0.000 0.987 0.000) 0.987 2.256 ( 0.000 -3.830 0.000) 3.830 2.269 ( 0.000 -1.433 0.000) 1.433 2.294 ( 0.000 2.132 0.000) 2.132 2.305 ( 0.000 -2.510 0.000) 2.510 2.334 ( 0.000 -1.230 0.000) 1.230 2.429 ( 0.000 1.351 0.000) 1.351 2.461 ( 0.000 2.140 0.000) 2.140 2.469 ( 0.000 0.010 0.000) 0.010 2.481 ( 0.000 -2.024 0.000) 2.024 2.495 ( 0.000 1.535 0.000) 1.535 2.534 ( 0.000 0.334 0.000) 0.334 2.557 ( 0.000 0.554 0.000) 0.554 2.588 ( 0.000 -1.218 0.000) 1.218 2.615 ( 0.000 2.239 0.000) 2.239 2.633 ( 0.000 2.714 0.000) 2.714 2.705 ( 0.000 -1.375 0.000) 1.375 2.716 ( 0.000 -0.302 0.000) 0.302 2.760 ( 0.000 -2.104 0.000) 2.104 2.784 ( 0.000 0.975 0.000) 0.975 2.829 ( 0.000 -2.460 0.000) 2.460 2.894 ( 0.000 1.128 0.000) 1.128 2.911 ( 0.000 6.646 0.000) 6.646 2.925 ( 0.000 0.680 0.000) 0.680 2.950 ( 0.000 -0.296 0.000) 0.296 2.973 ( 0.000 0.786 0.000) 0.786 2.974 ( 0.000 0.014 0.000) 0.014 3.057 ( 0.000 -1.296 0.000) 1.296 3.061 ( 0.000 1.439 0.000) 1.439 3.129 ( 0.000 -1.366 0.000) 1.366 3.129 ( 0.000 2.093 0.000) 2.093 3.200 ( 0.000 1.307 0.000) 1.307 3.309 ( 0.000 -1.346 0.000) 1.346 3.321 ( 0.000 0.475 0.000) 0.475 3.352 ( 0.000 -1.803 0.000) 1.803 3.363 ( 0.000 -1.872 0.000) 1.872 3.369 ( 0.000 -0.668 0.000) 0.668 3.443 ( 0.000 -0.637 0.000) 0.637 3.603 ( 0.000 -0.733 0.000) 0.733 3.625 ( 0.000 0.022 0.000) 0.022 3.661 ( 0.000 0.764 0.000) 0.764 3.676 ( 0.000 -0.177 0.000) 0.177 4.680 ( 0.000 0.382 0.000) 0.382 4.692 ( 0.000 0.080 0.000) 0.080 4.766 ( 0.000 0.564 0.000) 0.564 4.817 ( 0.000 -0.496 0.000) 0.496 5.710 ( 0.000 0.750 0.000) 0.750 5.721 ( 0.000 1.392 0.000) 1.392 5.786 ( 0.000 0.904 0.000) 0.904 5.854 ( 0.000 -1.151 0.000) 1.151 6.076 ( 0.000 0.041 0.000) 0.041 6.076 ( 0.000 0.157 0.000) 0.157 6.160 ( 0.000 0.296 0.000) 0.296 6.198 ( 0.000 -0.173 0.000) 0.173 6.546 ( 0.000 0.687 0.000) 0.687 6.635 ( 0.000 -0.487 0.000) 0.487 6.649 ( 0.000 -0.067 0.000) 0.067 6.664 ( 0.000 0.457 0.000) 0.457 6.725 ( 0.000 -1.063 0.000) 1.063 6.748 ( 0.000 0.005 0.000) 0.005 6.802 ( 0.000 -1.204 0.000) 1.204 6.820 ( 0.000 -0.908 0.000) 0.908 7.927 ( 0.000 0.044 0.000) 0.044 7.941 ( 0.000 -0.110 0.000) 0.110 7.944 ( 0.000 -0.091 0.000) 0.091 7.948 ( 0.000 -0.080 0.000) 0.080 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 11.308 11.293 0.000) 15.982 0.489 ( 11.558 13.852 0.000) 18.041 0.687 ( 17.274 15.346 0.000) 23.107 0.833 ( -8.155 7.578 0.000) 11.133 0.973 ( -9.867 3.019 0.000) 10.318 1.071 ( 3.194 -1.587 0.000) 3.567 1.121 ( -0.602 1.745 0.000) 1.846 1.164 ( 3.037 2.726 0.000) 4.081 1.227 ( -1.286 -0.140 0.000) 1.293 1.270 ( -1.218 1.063 0.000) 1.616 1.304 ( -1.619 -0.661 0.000) 1.749 1.323 ( 0.144 0.995 0.000) 1.005 1.369 ( -0.135 0.113 0.000) 0.176 1.395 ( -1.183 -0.949 0.000) 1.517 1.426 ( -3.454 2.018 0.000) 4.001 1.447 ( -4.340 -0.844 0.000) 4.421 1.466 ( -0.826 -2.350 0.000) 2.491 1.499 ( 1.031 0.963 0.000) 1.411 1.524 ( -0.280 -1.102 0.000) 1.137 1.552 ( -1.673 -1.354 0.000) 2.152 1.610 ( 5.390 0.401 0.000) 5.405 1.634 ( 2.567 0.885 0.000) 2.716 1.659 ( -3.223 1.015 0.000) 3.379 1.720 ( 0.147 -1.503 0.000) 1.510 1.732 ( -2.447 -2.958 0.000) 3.839 1.748 ( 2.691 -2.536 0.000) 3.698 1.784 ( -1.755 -2.283 0.000) 2.880 1.842 ( -0.362 -1.279 0.000) 1.329 1.844 ( -0.692 -0.760 0.000) 1.028 1.864 ( -3.919 -0.641 0.000) 3.971 1.908 ( 0.981 -0.272 0.000) 1.019 1.927 ( 2.204 -2.121 0.000) 3.059 1.935 ( -1.557 0.661 0.000) 1.692 1.965 ( 2.678 0.721 0.000) 2.773 1.971 ( -0.842 2.126 0.000) 2.287 2.007 ( -2.072 0.228 0.000) 2.085 2.035 ( -3.238 -2.445 0.000) 4.058 2.049 ( -1.821 1.164 0.000) 2.161 2.100 ( 1.760 -3.339 0.000) 3.775 2.133 ( 0.257 -2.026 0.000) 2.042 2.160 ( 0.163 -3.979 0.000) 3.982 2.209 ( -0.455 -0.816 0.000) 0.934 2.226 ( -1.196 -0.459 0.000) 1.281 2.247 ( -0.127 -1.335 0.000) 1.341 2.281 ( 2.223 -2.360 0.000) 3.242 2.313 ( 2.113 -1.031 0.000) 2.351 2.347 ( 2.227 -1.047 0.000) 2.461 2.353 ( 1.683 3.341 0.000) 3.740 2.405 ( -0.937 0.905 0.000) 1.303 2.416 ( -2.586 -0.103 0.000) 2.588 2.460 ( 0.473 0.733 0.000) 0.872 2.476 ( -0.314 1.727 0.000) 1.755 2.521 ( -0.388 -2.824 0.000) 2.851 2.557 ( 0.803 0.218 0.000) 0.832 2.573 ( 2.115 0.660 0.000) 2.216 2.593 ( 0.602 -1.741 0.000) 1.842 2.631 ( -0.274 1.569 0.000) 1.593 2.665 ( 1.077 -2.293 0.000) 2.533 2.703 ( -1.571 1.480 0.000) 2.158 2.716 ( 3.234 2.337 0.000) 3.990 2.744 ( -0.341 -1.819 0.000) 1.851 2.778 ( -0.487 -0.084 0.000) 0.494 2.828 ( -0.050 -0.328 0.000) 0.332 2.852 ( -2.375 0.969 0.000) 2.565 2.904 ( -0.496 2.373 0.000) 2.425 2.933 ( 0.927 2.713 0.000) 2.867 2.954 ( 0.796 1.438 0.000) 1.644 3.003 ( 3.817 -0.212 0.000) 3.823 3.017 ( -2.810 -0.172 0.000) 2.815 3.050 ( 1.197 1.004 0.000) 1.563 3.073 ( 1.774 -2.726 0.000) 3.252 3.108 ( -1.361 1.506 0.000) 2.030 3.134 ( 0.235 0.295 0.000) 0.377 3.196 ( -2.474 0.554 0.000) 2.535 3.274 ( 0.259 0.045 0.000) 0.263 3.313 ( 0.082 -0.071 0.000) 0.108 3.346 ( -1.196 -0.344 0.000) 1.245 3.361 ( -0.226 -1.497 0.000) 1.514 3.391 ( 0.888 -1.397 0.000) 1.655 3.440 ( -0.302 -1.940 0.000) 1.963 3.611 ( 0.121 -0.421 0.000) 0.438 3.622 ( -0.297 0.518 0.000) 0.597 3.670 ( 0.691 -0.063 0.000) 0.694 3.681 ( 0.335 -0.033 0.000) 0.336 4.681 ( 0.133 0.352 0.000) 0.376 4.689 ( -0.222 0.143 0.000) 0.265 4.779 ( 0.917 -0.093 0.000) 0.922 4.808 ( -0.698 -0.035 0.000) 0.699 5.712 ( 0.122 0.839 0.000) 0.847 5.719 ( -0.183 1.303 0.000) 1.316 5.788 ( 0.346 0.859 0.000) 0.925 5.825 ( -1.719 0.796 0.000) 1.894 6.075 ( -0.010 0.101 0.000) 0.101 6.077 ( -0.027 0.230 0.000) 0.232 6.155 ( 0.277 0.783 0.000) 0.831 6.191 ( -0.816 -0.154 0.000) 0.830 6.573 ( 1.896 -0.569 0.000) 1.980 6.627 ( -0.865 -0.286 0.000) 0.910 6.650 ( 0.206 -0.157 0.000) 0.259 6.662 ( -0.220 0.257 0.000) 0.338 6.726 ( 0.305 -0.354 0.000) 0.468 6.760 ( 0.843 -0.703 0.000) 1.098 6.774 ( -2.258 0.944 0.000) 2.448 6.798 ( -0.802 -0.803 0.000) 1.135 7.927 ( 0.064 0.108 0.000) 0.125 7.937 ( -0.332 -0.049 0.000) 0.336 7.946 ( 0.176 -0.113 0.000) 0.209 7.950 ( 0.072 -0.139 0.000) 0.157 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -9.346 10.765 0.000) 14.256 0.640 ( 9.346 10.765 0.000) 14.256 0.738 ( -13.281 7.395 0.000) 15.201 0.738 ( 13.281 7.395 0.000) 15.201 1.035 ( -11.365 3.784 0.000) 11.978 1.035 ( 11.365 3.784 0.000) 11.978 1.145 ( -4.024 1.996 0.000) 4.492 1.145 ( 4.024 1.996 0.000) 4.492 1.236 ( -2.034 -1.772 0.000) 2.698 1.236 ( 2.034 -1.772 0.000) 2.698 1.307 ( -0.817 -0.152 0.000) 0.831 1.307 ( 0.817 -0.152 0.000) 0.831 1.351 ( -3.194 -0.249 0.000) 3.204 1.351 ( 3.194 -0.249 0.000) 3.204 1.403 ( -0.185 0.939 0.000) 0.957 1.403 ( 0.185 0.939 0.000) 0.957 1.456 ( -4.287 1.369 0.000) 4.500 1.456 ( 4.287 1.369 0.000) 4.500 1.549 ( -1.430 -1.158 0.000) 1.840 1.549 ( 1.430 -1.158 0.000) 1.840 1.631 ( -3.163 -1.357 0.000) 3.442 1.631 ( 3.163 -1.357 0.000) 3.442 1.714 ( -3.104 -2.234 0.000) 3.825 1.714 ( 3.104 -2.234 0.000) 3.825 1.747 ( -0.845 1.129 0.000) 1.410 1.747 ( 0.845 1.129 0.000) 1.410 1.787 ( -2.622 -2.810 0.000) 3.843 1.787 ( 2.622 -2.810 0.000) 3.843 1.812 ( -0.106 0.477 0.000) 0.489 1.812 ( 0.106 0.477 0.000) 0.489 1.923 ( -0.132 -0.239 0.000) 0.273 1.923 ( 0.132 -0.239 0.000) 0.273 1.951 ( -0.724 0.214 0.000) 0.755 1.951 ( 0.724 0.214 0.000) 0.755 2.009 ( -0.753 0.580 0.000) 0.951 2.009 ( 0.753 0.580 0.000) 0.951 2.056 ( -4.259 -1.550 0.000) 4.533 2.056 ( 4.259 -1.550 0.000) 4.533 2.093 ( -5.067 -1.528 0.000) 5.293 2.093 ( 5.067 -1.528 0.000) 5.293 2.153 ( -1.614 -3.733 0.000) 4.067 2.153 ( 1.614 -3.733 0.000) 4.067 2.245 ( -0.485 -0.743 0.000) 0.887 2.245 ( 0.485 -0.743 0.000) 0.887 2.332 ( -1.693 -1.184 0.000) 2.066 2.332 ( 1.693 -1.184 0.000) 2.066 2.360 ( -0.145 1.089 0.000) 1.098 2.360 ( 0.145 1.089 0.000) 1.098 2.404 ( -0.439 -0.278 0.000) 0.519 2.404 ( 0.439 -0.278 0.000) 0.519 2.468 ( -0.046 1.946 0.000) 1.947 2.468 ( 0.046 1.946 0.000) 1.947 2.539 ( -1.792 -1.173 0.000) 2.142 2.539 ( 1.792 -1.173 0.000) 2.142 2.587 ( -1.420 -0.369 0.000) 1.468 2.587 ( 1.420 -0.369 0.000) 1.468 2.654 ( -2.401 -0.507 0.000) 2.454 2.654 ( 2.401 -0.507 0.000) 2.454 2.708 ( -1.741 -0.451 0.000) 1.798 2.708 ( 1.741 -0.451 0.000) 1.798 2.778 ( -0.296 0.136 0.000) 0.326 2.778 ( 0.296 0.136 0.000) 0.326 2.830 ( -0.021 0.202 0.000) 0.203 2.830 ( 0.021 0.202 0.000) 0.203 2.911 ( -1.579 3.929 0.000) 4.234 2.911 ( 1.579 3.929 0.000) 4.234 2.982 ( -1.011 -0.274 0.000) 1.047 2.982 ( 1.011 -0.274 0.000) 1.047 3.048 ( -0.011 -0.591 0.000) 0.591 3.048 ( 0.011 -0.591 0.000) 0.591 3.108 ( -0.327 1.466 0.000) 1.502 3.108 ( 0.327 1.466 0.000) 1.502 3.132 ( -2.207 -0.637 0.000) 2.298 3.132 ( 2.207 -0.637 0.000) 2.298 3.311 ( -2.400 -0.489 0.000) 2.449 3.311 ( 2.400 -0.489 0.000) 2.449 3.333 ( -1.693 -0.422 0.000) 1.744 3.333 ( 1.693 -0.422 0.000) 1.744 3.422 ( -0.807 -1.701 0.000) 1.883 3.422 ( 0.807 -1.701 0.000) 1.883 3.614 ( -0.188 0.466 0.000) 0.502 3.614 ( 0.188 0.466 0.000) 0.502 3.681 ( -0.120 -0.168 0.000) 0.206 3.681 ( 0.120 -0.168 0.000) 0.206 4.685 ( -0.207 0.264 0.000) 0.335 4.685 ( 0.207 0.264 0.000) 0.335 4.795 ( -0.310 -0.104 0.000) 0.327 4.795 ( 0.310 -0.104 0.000) 0.327 5.715 ( -0.087 1.069 0.000) 1.073 5.715 ( 0.087 1.069 0.000) 1.073 5.801 ( -0.813 0.817 0.000) 1.153 5.801 ( 0.813 0.817 0.000) 1.153 6.076 ( -0.004 0.220 0.000) 0.220 6.076 ( 0.004 0.220 0.000) 0.220 6.171 ( -0.544 0.230 0.000) 0.591 6.171 ( 0.544 0.230 0.000) 0.591 6.605 ( -1.194 -0.356 0.000) 1.246 6.605 ( 1.194 -0.356 0.000) 1.246 6.656 ( -0.049 -0.121 0.000) 0.130 6.656 ( 0.049 -0.121 0.000) 0.130 6.740 ( -0.616 0.309 0.000) 0.689 6.740 ( 0.616 0.309 0.000) 0.689 6.781 ( -0.763 -0.785 0.000) 1.095 6.781 ( 0.763 -0.785 0.000) 1.095 7.931 ( -0.259 0.051 0.000) 0.264 7.931 ( 0.259 0.051 0.000) 0.264 7.949 ( -0.064 -0.148 0.000) 0.162 7.949 ( 0.064 -0.148 0.000) 0.162 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 12.711 0.000) 12.711 0.696 ( 0.000 15.772 0.000) 15.772 0.902 ( 0.000 -4.360 0.000) 4.360 0.975 ( 0.000 20.034 0.000) 20.034 1.082 ( 0.000 -0.748 0.000) 0.748 1.093 ( 0.000 5.213 0.000) 5.213 1.164 ( 0.000 3.686 0.000) 3.686 1.189 ( 0.000 1.316 0.000) 1.316 1.246 ( 0.000 1.803 0.000) 1.803 1.318 ( 0.000 2.553 0.000) 2.553 1.329 ( 0.000 -4.764 0.000) 4.764 1.337 ( 0.000 -1.276 0.000) 1.276 1.346 ( 0.000 -2.065 0.000) 2.065 1.351 ( 0.000 1.997 0.000) 1.997 1.434 ( 0.000 0.849 0.000) 0.849 1.462 ( 0.000 -4.332 0.000) 4.332 1.490 ( 0.000 -3.707 0.000) 3.707 1.522 ( 0.000 5.184 0.000) 5.184 1.552 ( 0.000 -3.626 0.000) 3.626 1.575 ( 0.000 1.557 0.000) 1.557 1.587 ( 0.000 5.191 0.000) 5.191 1.588 ( 0.000 1.132 0.000) 1.132 1.619 ( 0.000 2.915 0.000) 2.915 1.704 ( 0.000 -3.776 0.000) 3.776 1.717 ( 0.000 -2.975 0.000) 2.975 1.742 ( 0.000 2.855 0.000) 2.855 1.753 ( 0.000 -4.962 0.000) 4.962 1.795 ( 0.000 -3.039 0.000) 3.039 1.811 ( 0.000 0.094 0.000) 0.094 1.830 ( 0.000 -7.048 0.000) 7.048 1.864 ( 0.000 -2.721 0.000) 2.721 1.900 ( 0.000 -0.872 0.000) 0.872 1.905 ( 0.000 -5.397 0.000) 5.397 1.972 ( 0.000 3.393 0.000) 3.393 2.004 ( 0.000 -0.606 0.000) 0.606 2.025 ( 0.000 -5.285 0.000) 5.285 2.033 ( 0.000 1.870 0.000) 1.870 2.047 ( 0.000 -3.642 0.000) 3.642 2.070 ( 0.000 1.214 0.000) 1.214 2.091 ( 0.000 -0.313 0.000) 0.313 2.116 ( 0.000 -1.736 0.000) 1.736 2.171 ( 0.000 -3.078 0.000) 3.078 2.222 ( 0.000 4.174 0.000) 4.174 2.250 ( 0.000 0.042 0.000) 0.042 2.259 ( 0.000 -1.639 0.000) 1.639 2.275 ( 0.000 0.023 0.000) 0.023 2.312 ( 0.000 0.617 0.000) 0.617 2.343 ( 0.000 2.645 0.000) 2.645 2.410 ( 0.000 -2.722 0.000) 2.722 2.442 ( 0.000 -1.564 0.000) 1.564 2.471 ( 0.000 -1.540 0.000) 1.540 2.495 ( 0.000 -0.820 0.000) 0.820 2.531 ( 0.000 0.362 0.000) 0.362 2.544 ( 0.000 1.353 0.000) 1.353 2.545 ( 0.000 1.502 0.000) 1.502 2.564 ( 0.000 0.256 0.000) 0.256 2.629 ( 0.000 -0.911 0.000) 0.911 2.659 ( 0.000 -0.827 0.000) 0.827 2.736 ( 0.000 3.414 0.000) 3.414 2.738 ( 0.000 0.509 0.000) 0.509 2.760 ( 0.000 3.796 0.000) 3.796 2.788 ( 0.000 0.100 0.000) 0.100 2.799 ( 0.000 -0.602 0.000) 0.602 2.891 ( 0.000 -1.837 0.000) 1.837 2.938 ( 0.000 0.751 0.000) 0.751 2.947 ( 0.000 0.101 0.000) 0.101 2.962 ( 0.000 0.035 0.000) 0.035 2.980 ( 0.000 -0.035 0.000) 0.035 3.022 ( 0.000 -0.224 0.000) 0.224 3.043 ( 0.000 4.537 0.000) 4.537 3.062 ( 0.000 -2.075 0.000) 2.075 3.121 ( 0.000 1.012 0.000) 1.012 3.166 ( 0.000 1.308 0.000) 1.308 3.243 ( 0.000 3.439 0.000) 3.439 3.260 ( 0.000 -4.166 0.000) 4.166 3.315 ( 0.000 -0.599 0.000) 0.599 3.331 ( 0.000 0.584 0.000) 0.584 3.346 ( 0.000 -0.999 0.000) 0.999 3.353 ( 0.000 -1.033 0.000) 1.033 3.408 ( 0.000 -2.880 0.000) 2.880 3.596 ( 0.000 0.056 0.000) 0.056 3.621 ( 0.000 -0.583 0.000) 0.583 3.672 ( 0.000 0.409 0.000) 0.409 3.674 ( 0.000 0.023 0.000) 0.023 4.688 ( 0.000 0.406 0.000) 0.406 4.693 ( 0.000 0.062 0.000) 0.062 4.778 ( 0.000 0.703 0.000) 0.703 4.805 ( 0.000 -0.756 0.000) 0.756 5.731 ( 0.000 1.413 0.000) 1.413 5.750 ( 0.000 1.396 0.000) 1.396 5.802 ( 0.000 0.652 0.000) 0.652 5.827 ( 0.000 -1.562 0.000) 1.562 6.077 ( 0.000 0.112 0.000) 0.112 6.079 ( 0.000 0.095 0.000) 0.095 6.169 ( 0.000 0.627 0.000) 0.627 6.192 ( 0.000 -0.430 0.000) 0.430 6.565 ( 0.000 1.438 0.000) 1.438 6.630 ( 0.000 -0.352 0.000) 0.352 6.647 ( 0.000 -0.196 0.000) 0.196 6.649 ( 0.000 -1.722 0.000) 1.722 6.723 ( 0.000 0.896 0.000) 0.896 6.751 ( 0.000 0.441 0.000) 0.441 6.775 ( 0.000 -1.580 0.000) 1.580 6.796 ( 0.000 -1.565 0.000) 1.565 7.929 ( 0.000 0.173 0.000) 0.173 7.938 ( 0.000 -0.188 0.000) 0.188 7.942 ( 0.000 -0.062 0.000) 0.062 7.946 ( 0.000 -0.156 0.000) 0.156 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 11.053 9.567 0.000) 14.618 0.760 ( 6.348 14.205 0.000) 15.559 0.951 ( 2.988 -0.008 0.000) 2.988 0.996 ( -5.288 4.274 0.000) 6.799 1.038 ( 3.896 12.445 0.000) 13.041 1.051 ( -2.043 5.737 0.000) 6.090 1.160 ( -1.108 0.944 0.000) 1.456 1.206 ( 1.162 0.363 0.000) 1.217 1.227 ( -2.215 0.094 0.000) 2.217 1.274 ( -3.575 -1.045 0.000) 3.725 1.307 ( -0.497 -0.819 0.000) 0.958 1.315 ( -0.452 1.875 0.000) 1.929 1.374 ( 0.690 -1.807 0.000) 1.934 1.381 ( -0.879 1.013 0.000) 1.341 1.418 ( -0.783 -0.524 0.000) 0.942 1.436 ( -2.315 -1.433 0.000) 2.723 1.455 ( -2.101 0.659 0.000) 2.202 1.505 ( -0.298 0.053 0.000) 0.303 1.524 ( 0.519 -0.844 0.000) 0.991 1.547 ( -0.758 1.790 0.000) 1.944 1.612 ( 1.102 0.357 0.000) 1.158 1.649 ( 0.171 -0.586 0.000) 0.610 1.681 ( 0.043 0.912 0.000) 0.913 1.683 ( 0.248 -2.480 0.000) 2.492 1.695 ( 0.051 0.714 0.000) 0.716 1.733 ( -0.465 0.464 0.000) 0.657 1.741 ( -0.349 -1.449 0.000) 1.490 1.789 ( 0.165 -2.926 0.000) 2.931 1.817 ( 2.166 -1.292 0.000) 2.522 1.852 ( -0.397 -2.985 0.000) 3.011 1.871 ( 0.511 -3.590 0.000) 3.626 1.901 ( 1.441 -4.176 0.000) 4.418 1.926 ( 1.627 1.243 0.000) 2.048 1.948 ( -3.452 -3.504 0.000) 4.919 1.968 ( -1.858 -1.348 0.000) 2.295 2.007 ( -1.936 -0.209 0.000) 1.947 2.029 ( 0.012 0.540 0.000) 0.541 2.042 ( 0.275 0.282 0.000) 0.394 2.072 ( 0.466 0.171 0.000) 0.497 2.098 ( -0.630 -1.540 0.000) 1.664 2.107 ( -0.156 0.000 0.000) 0.156 2.168 ( -1.455 -3.025 0.000) 3.357 2.223 ( -0.784 -0.714 0.000) 1.061 2.244 ( -1.070 0.435 0.000) 1.155 2.254 ( 0.584 -1.460 0.000) 1.573 2.284 ( 2.136 -0.666 0.000) 2.237 2.326 ( 2.853 -0.105 0.000) 2.855 2.375 ( -0.962 -0.110 0.000) 0.969 2.412 ( 0.268 -0.510 0.000) 0.576 2.433 ( -2.288 -0.348 0.000) 2.314 2.441 ( 2.605 -0.760 0.000) 2.714 2.500 ( 0.234 0.501 0.000) 0.552 2.517 ( -1.195 -0.543 0.000) 1.312 2.548 ( -0.608 0.768 0.000) 0.979 2.559 ( -0.553 -0.026 0.000) 0.554 2.599 ( 4.339 1.788 0.000) 4.692 2.627 ( -0.216 -1.107 0.000) 1.128 2.671 ( 1.215 -0.158 0.000) 1.225 2.713 ( -0.832 0.604 0.000) 1.028 2.744 ( -1.672 1.318 0.000) 2.129 2.771 ( -0.078 2.154 0.000) 2.156 2.785 ( 0.415 1.493 0.000) 1.550 2.814 ( 1.464 0.309 0.000) 1.496 2.862 ( -1.690 -0.409 0.000) 1.739 2.945 ( -0.246 1.341 0.000) 1.363 2.956 ( 1.027 0.194 0.000) 1.045 2.970 ( 0.995 0.182 0.000) 1.012 3.002 ( 1.165 -0.353 0.000) 1.217 3.010 ( 0.715 -0.624 0.000) 0.949 3.034 ( 0.232 -0.662 0.000) 0.702 3.067 ( -1.754 0.500 0.000) 1.824 3.134 ( -0.909 -1.129 0.000) 1.449 3.146 ( 0.736 2.964 0.000) 3.054 3.220 ( -2.404 2.240 0.000) 3.285 3.259 ( 0.953 -1.189 0.000) 1.524 3.318 ( -0.247 0.163 0.000) 0.296 3.335 ( -0.660 -0.724 0.000) 0.980 3.339 ( 0.029 -0.494 0.000) 0.495 3.362 ( 0.687 -1.671 0.000) 1.807 3.400 ( -0.440 -2.512 0.000) 2.550 3.608 ( 0.936 0.191 0.000) 0.955 3.628 ( 0.471 -0.113 0.000) 0.484 3.667 ( -0.161 -0.040 0.000) 0.166 3.678 ( 0.057 -0.257 0.000) 0.263 4.688 ( 0.060 0.364 0.000) 0.369 4.692 ( -0.107 0.118 0.000) 0.159 4.783 ( 0.424 0.401 0.000) 0.584 4.801 ( -0.381 -0.538 0.000) 0.660 5.733 ( 0.251 1.422 0.000) 1.444 5.747 ( -0.292 1.427 0.000) 1.456 5.802 ( 0.077 0.443 0.000) 0.449 5.820 ( -0.626 -0.923 0.000) 1.115 6.078 ( 0.118 0.214 0.000) 0.245 6.081 ( 0.110 0.152 0.000) 0.188 6.168 ( 0.058 0.626 0.000) 0.628 6.187 ( -0.550 -0.314 0.000) 0.634 6.579 ( 1.304 1.024 0.000) 1.658 6.625 ( -0.579 0.057 0.000) 0.582 6.644 ( -0.070 -0.823 0.000) 0.826 6.650 ( -0.056 -1.122 0.000) 1.124 6.727 ( 0.491 0.648 0.000) 0.813 6.752 ( 0.013 -0.048 0.000) 0.050 6.768 ( -0.626 -1.062 0.000) 1.233 6.782 ( -1.102 -1.024 0.000) 1.504 7.930 ( 0.071 0.183 0.000) 0.196 7.936 ( -0.196 -0.026 0.000) 0.198 7.943 ( 0.112 -0.159 0.000) 0.194 7.947 ( 0.013 -0.218 0.000) 0.219 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -9.311 8.779 0.000) 12.797 0.827 ( 9.311 8.779 0.000) 12.797 0.905 ( -7.254 9.782 0.000) 12.178 0.905 ( 7.254 9.782 0.000) 12.178 1.086 ( -4.926 -2.022 0.000) 5.325 1.086 ( 4.926 -2.022 0.000) 5.325 1.191 ( -2.841 3.217 0.000) 4.292 1.191 ( 2.841 3.217 0.000) 4.292 1.211 ( -0.804 0.129 0.000) 0.814 1.211 ( 0.804 0.129 0.000) 0.814 1.319 ( -0.227 0.982 0.000) 1.008 1.319 ( 0.227 0.982 0.000) 1.008 1.341 ( -1.454 -0.204 0.000) 1.468 1.341 ( 1.454 -0.204 0.000) 1.468 1.409 ( -0.473 0.620 0.000) 0.780 1.409 ( 0.473 0.620 0.000) 0.780 1.483 ( -2.399 0.213 0.000) 2.408 1.483 ( 2.399 0.213 0.000) 2.408 1.532 ( -0.056 -0.181 0.000) 0.190 1.532 ( 0.056 -0.181 0.000) 0.190 1.624 ( -0.060 0.582 0.000) 0.585 1.624 ( 0.060 0.582 0.000) 0.585 1.684 ( -1.843 -0.733 0.000) 1.983 1.684 ( 1.843 -0.733 0.000) 1.983 1.732 ( -1.678 -1.944 0.000) 2.568 1.732 ( 1.678 -1.944 0.000) 2.568 1.752 ( -2.237 -0.806 0.000) 2.378 1.752 ( 2.237 -0.806 0.000) 2.378 1.825 ( -0.072 1.163 0.000) 1.165 1.825 ( 0.072 1.163 0.000) 1.165 1.915 ( -0.297 -2.501 0.000) 2.518 1.915 ( 0.297 -2.501 0.000) 2.518 1.936 ( -0.057 -0.250 0.000) 0.257 1.936 ( 0.057 -0.250 0.000) 0.257 1.964 ( -1.876 -5.333 0.000) 5.654 1.964 ( 1.876 -5.333 0.000) 5.654 2.042 ( -2.611 0.483 0.000) 2.655 2.042 ( 2.611 0.483 0.000) 2.655 2.088 ( -0.832 -1.352 0.000) 1.588 2.088 ( 0.832 -1.352 0.000) 1.588 2.107 ( -1.523 1.129 0.000) 1.895 2.107 ( 1.523 1.129 0.000) 1.895 2.228 ( -0.077 -0.873 0.000) 0.876 2.228 ( 0.077 -0.873 0.000) 0.876 2.280 ( -0.425 -3.820 0.000) 3.844 2.280 ( 0.425 -3.820 0.000) 3.844 2.386 ( -0.587 1.201 0.000) 1.337 2.386 ( 0.587 1.201 0.000) 1.337 2.400 ( -1.103 0.007 0.000) 1.103 2.400 ( 1.103 0.007 0.000) 1.103 2.475 ( -1.212 -2.444 0.000) 2.728 2.475 ( 1.212 -2.444 0.000) 2.728 2.524 ( -0.594 2.191 0.000) 2.271 2.524 ( 0.594 2.191 0.000) 2.271 2.594 ( -2.578 0.579 0.000) 2.642 2.594 ( 2.578 0.579 0.000) 2.642 2.675 ( -2.435 1.005 0.000) 2.635 2.675 ( 2.435 1.005 0.000) 2.635 2.708 ( -0.039 0.879 0.000) 0.880 2.708 ( 0.039 0.879 0.000) 0.880 2.766 ( -0.026 -0.916 0.000) 0.917 2.766 ( 0.026 -0.916 0.000) 0.917 2.849 ( -0.317 1.235 0.000) 1.275 2.849 ( 0.317 1.235 0.000) 1.275 2.956 ( -1.564 0.061 0.000) 1.565 2.956 ( 1.564 0.061 0.000) 1.565 2.988 ( -0.114 1.633 0.000) 1.637 2.988 ( 0.114 1.633 0.000) 1.637 3.028 ( -0.134 -0.809 0.000) 0.820 3.028 ( 0.134 -0.809 0.000) 0.820 3.089 ( -3.285 -2.090 0.000) 3.893 3.089 ( 3.285 -2.090 0.000) 3.893 3.176 ( -0.299 3.563 0.000) 3.576 3.176 ( 0.299 3.563 0.000) 3.576 3.292 ( -1.559 -1.677 0.000) 2.290 3.292 ( 1.559 -1.677 0.000) 2.290 3.331 ( -0.324 0.348 0.000) 0.476 3.331 ( 0.324 0.348 0.000) 0.476 3.386 ( -0.432 -2.065 0.000) 2.109 3.386 ( 0.432 -2.065 0.000) 2.109 3.625 ( -0.635 0.651 0.000) 0.910 3.625 ( 0.635 0.651 0.000) 0.910 3.673 ( -0.223 -0.667 0.000) 0.703 3.673 ( 0.223 -0.667 0.000) 0.703 4.690 ( -0.076 0.250 0.000) 0.261 4.690 ( 0.076 0.250 0.000) 0.261 4.792 ( -0.164 -0.113 0.000) 0.199 4.792 ( 0.164 -0.113 0.000) 0.199 5.740 ( -0.276 1.447 0.000) 1.474 5.740 ( 0.276 1.447 0.000) 1.474 5.808 ( -0.349 -0.101 0.000) 0.363 5.808 ( 0.349 -0.101 0.000) 0.363 6.081 ( -0.007 0.284 0.000) 0.285 6.081 ( 0.007 0.284 0.000) 0.285 6.175 ( -0.113 0.146 0.000) 0.184 6.175 ( 0.113 0.146 0.000) 0.184 6.606 ( -1.363 0.533 0.000) 1.464 6.606 ( 1.363 0.533 0.000) 1.464 6.647 ( -0.031 -0.936 0.000) 0.936 6.647 ( 0.031 -0.936 0.000) 0.936 6.742 ( -0.462 0.024 0.000) 0.463 6.742 ( 0.462 0.024 0.000) 0.463 6.766 ( -0.147 -0.728 0.000) 0.743 6.766 ( 0.147 -0.728 0.000) 0.743 7.932 ( -0.157 0.132 0.000) 0.205 7.932 ( 0.157 0.132 0.000) 0.205 7.946 ( -0.038 -0.237 0.000) 0.240 7.946 ( 0.038 -0.237 0.000) 0.240 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 -10.573 0.000) 10.573 0.711 ( 0.000 10.573 0.000) 10.573 0.978 ( 0.000 -10.336 0.000) 10.336 0.978 ( 0.000 10.336 0.000) 10.336 1.173 ( 0.000 -1.345 0.000) 1.345 1.173 ( 0.000 1.345 0.000) 1.345 1.199 ( 0.000 -7.211 0.000) 7.211 1.199 ( 0.000 7.211 0.000) 7.211 1.288 ( 0.000 -2.567 0.000) 2.567 1.288 ( 0.000 2.567 0.000) 2.567 1.341 ( 0.000 -0.390 0.000) 0.390 1.341 ( 0.000 0.390 0.000) 0.390 1.367 ( 0.000 -5.922 0.000) 5.922 1.367 ( 0.000 5.922 0.000) 5.922 1.418 ( 0.000 -5.093 0.000) 5.093 1.418 ( 0.000 5.093 0.000) 5.093 1.467 ( 0.000 -4.324 0.000) 4.324 1.467 ( 0.000 4.324 0.000) 4.324 1.608 ( 0.000 -2.220 0.000) 2.220 1.608 ( 0.000 2.220 0.000) 2.220 1.636 ( 0.000 -4.307 0.000) 4.307 1.636 ( 0.000 4.307 0.000) 4.307 1.646 ( 0.000 -2.408 0.000) 2.408 1.646 ( 0.000 2.408 0.000) 2.408 1.667 ( 0.000 -5.249 0.000) 5.249 1.667 ( 0.000 5.249 0.000) 5.249 1.739 ( 0.000 -4.682 0.000) 4.682 1.739 ( 0.000 4.682 0.000) 4.682 1.803 ( 0.000 -4.149 0.000) 4.149 1.803 ( 0.000 4.149 0.000) 4.149 1.839 ( 0.000 -1.999 0.000) 1.999 1.839 ( 0.000 1.999 0.000) 1.999 1.911 ( 0.000 -3.262 0.000) 3.262 1.911 ( 0.000 3.262 0.000) 3.262 2.015 ( 0.000 -0.796 0.000) 0.796 2.015 ( 0.000 0.796 0.000) 0.796 2.042 ( 0.000 -0.974 0.000) 0.974 2.042 ( 0.000 0.974 0.000) 0.974 2.091 ( 0.000 -0.397 0.000) 0.397 2.091 ( 0.000 0.397 0.000) 0.397 2.111 ( 0.000 -3.034 0.000) 3.034 2.111 ( 0.000 3.034 0.000) 3.034 2.256 ( 0.000 -1.311 0.000) 1.311 2.256 ( 0.000 1.311 0.000) 1.311 2.260 ( 0.000 -0.034 0.000) 0.034 2.260 ( 0.000 0.034 0.000) 0.034 2.345 ( 0.000 -2.350 0.000) 2.350 2.345 ( 0.000 2.350 0.000) 2.350 2.413 ( 0.000 -2.845 0.000) 2.845 2.413 ( 0.000 2.845 0.000) 2.845 2.449 ( 0.000 -1.640 0.000) 1.640 2.449 ( 0.000 1.640 0.000) 1.640 2.550 ( 0.000 -1.180 0.000) 1.180 2.550 ( 0.000 1.180 0.000) 1.180 2.577 ( 0.000 -0.502 0.000) 0.502 2.577 ( 0.000 0.502 0.000) 0.502 2.625 ( 0.000 -1.555 0.000) 1.555 2.625 ( 0.000 1.555 0.000) 1.555 2.761 ( 0.000 -0.990 0.000) 0.990 2.761 ( 0.000 0.990 0.000) 0.990 2.793 ( 0.000 -0.778 0.000) 0.778 2.793 ( 0.000 0.778 0.000) 0.778 2.836 ( 0.000 -3.722 0.000) 3.722 2.836 ( 0.000 3.722 0.000) 3.722 2.948 ( 0.000 -0.190 0.000) 0.190 2.948 ( 0.000 0.190 0.000) 0.190 2.972 ( 0.000 -0.724 0.000) 0.724 2.972 ( 0.000 0.724 0.000) 0.724 3.020 ( 0.000 -1.479 0.000) 1.479 3.020 ( 0.000 1.479 0.000) 1.479 3.125 ( 0.000 -2.156 0.000) 2.156 3.125 ( 0.000 2.156 0.000) 2.156 3.187 ( 0.000 -2.430 0.000) 2.430 3.187 ( 0.000 2.430 0.000) 2.430 3.307 ( 0.000 -2.373 0.000) 2.373 3.307 ( 0.000 2.373 0.000) 2.373 3.329 ( 0.000 -0.404 0.000) 0.404 3.329 ( 0.000 0.404 0.000) 0.404 3.356 ( 0.000 -1.980 0.000) 1.980 3.356 ( 0.000 1.980 0.000) 1.980 3.606 ( 0.000 -0.870 0.000) 0.870 3.606 ( 0.000 0.870 0.000) 0.870 3.676 ( 0.000 -0.001 0.000) 0.001 3.676 ( 0.000 0.001 0.000) 0.001 4.693 ( 0.000 -0.147 0.000) 0.147 4.693 ( 0.000 0.147 0.000) 0.147 4.791 ( 0.000 -0.723 0.000) 0.723 4.791 ( 0.000 0.723 0.000) 0.723 5.756 ( 0.000 -0.910 0.000) 0.910 5.756 ( 0.000 0.910 0.000) 0.910 5.808 ( 0.000 -0.321 0.000) 0.321 5.808 ( 0.000 0.321 0.000) 0.321 6.079 ( 0.000 -0.058 0.000) 0.058 6.079 ( 0.000 0.058 0.000) 0.058 6.182 ( 0.000 -0.704 0.000) 0.704 6.182 ( 0.000 0.704 0.000) 0.704 6.599 ( 0.000 -2.220 0.000) 2.220 6.599 ( 0.000 2.220 0.000) 2.220 6.641 ( 0.000 -0.344 0.000) 0.344 6.641 ( 0.000 0.344 0.000) 0.344 6.746 ( 0.000 -1.437 0.000) 1.437 6.746 ( 0.000 1.437 0.000) 1.437 6.768 ( 0.000 -1.330 0.000) 1.330 6.768 ( 0.000 1.330 0.000) 1.330 7.934 ( 0.000 -0.275 0.000) 0.275 7.934 ( 0.000 0.275 0.000) 0.275 7.943 ( 0.000 -0.125 0.000) 0.125 7.943 ( 0.000 0.125 0.000) 0.125 ======================= Grid point 17 (11/36) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 8.314 -8.855 0.000) 12.146 0.801 ( 8.314 8.855 0.000) 12.146 1.002 ( 2.294 -7.865 0.000) 8.193 1.002 ( 2.294 7.865 0.000) 8.193 1.120 ( -5.958 -3.742 0.000) 7.035 1.120 ( -5.958 3.742 0.000) 7.035 1.176 ( -0.728 -0.804 0.000) 1.085 1.176 ( -0.728 0.804 0.000) 1.085 1.297 ( -0.804 -0.154 0.000) 0.819 1.297 ( -0.804 0.154 0.000) 0.819 1.308 ( -1.834 -1.925 0.000) 2.659 1.308 ( -1.834 1.925 0.000) 2.659 1.380 ( 0.535 -5.038 0.000) 5.066 1.380 ( 0.535 5.038 0.000) 5.066 1.420 ( -0.431 -0.390 0.000) 0.581 1.420 ( -0.431 0.390 0.000) 0.581 1.469 ( 0.532 -2.923 0.000) 2.971 1.469 ( 0.532 2.923 0.000) 2.971 1.544 ( -2.571 -1.104 0.000) 2.798 1.544 ( -2.571 1.104 0.000) 2.798 1.632 ( 0.573 -1.717 0.000) 1.810 1.632 ( 0.573 1.717 0.000) 1.810 1.664 ( 0.540 -2.523 0.000) 2.581 1.664 ( 0.540 2.523 0.000) 2.581 1.718 ( 1.102 -1.190 0.000) 1.621 1.718 ( 1.102 1.190 0.000) 1.621 1.755 ( 0.128 -1.695 0.000) 1.700 1.755 ( 0.128 1.695 0.000) 1.700 1.809 ( 2.864 -1.931 0.000) 3.454 1.809 ( 2.864 1.931 0.000) 3.454 1.835 ( 1.326 -2.320 0.000) 2.672 1.835 ( 1.326 2.320 0.000) 2.672 1.909 ( -1.435 -0.228 0.000) 1.453 1.909 ( -1.435 0.228 0.000) 1.453 1.985 ( -3.252 -0.487 0.000) 3.288 1.985 ( -3.252 0.487 0.000) 3.288 2.055 ( -1.527 -0.160 0.000) 1.536 2.055 ( -1.527 0.160 0.000) 1.536 2.076 ( 2.044 -0.489 0.000) 2.101 2.076 ( 2.044 0.489 0.000) 2.101 2.125 ( 0.425 -0.366 0.000) 0.560 2.125 ( 0.425 0.366 0.000) 0.560 2.222 ( -2.039 -0.792 0.000) 2.188 2.222 ( -2.039 0.792 0.000) 2.188 2.260 ( -0.884 -1.060 0.000) 1.380 2.260 ( -0.884 1.060 0.000) 1.380 2.361 ( 1.785 -1.471 0.000) 2.313 2.361 ( 1.785 1.471 0.000) 2.313 2.407 ( -0.625 -0.570 0.000) 0.846 2.407 ( -0.625 0.570 0.000) 0.846 2.459 ( 1.241 -1.500 0.000) 1.946 2.459 ( 1.241 1.500 0.000) 1.946 2.543 ( -0.821 -0.644 0.000) 1.043 2.543 ( -0.821 0.644 0.000) 1.043 2.592 ( 0.923 -1.508 0.000) 1.768 2.592 ( 0.923 1.508 0.000) 1.768 2.641 ( 2.088 -1.473 0.000) 2.555 2.641 ( 2.088 1.473 0.000) 2.555 2.740 ( -1.407 -1.327 0.000) 1.934 2.740 ( -1.407 1.327 0.000) 1.934 2.798 ( -1.316 -0.061 0.000) 1.317 2.798 ( -1.316 0.061 0.000) 1.317 2.842 ( 1.105 -1.391 0.000) 1.777 2.842 ( 1.105 1.391 0.000) 1.777 2.950 ( 0.026 -0.464 0.000) 0.465 2.950 ( 0.026 0.464 0.000) 0.465 2.989 ( 1.670 -1.155 0.000) 2.030 2.989 ( 1.670 1.155 0.000) 2.030 3.013 ( -0.047 -0.596 0.000) 0.598 3.013 ( -0.047 0.596 0.000) 0.598 3.097 ( -2.315 -2.106 0.000) 3.130 3.097 ( -2.315 2.106 0.000) 3.130 3.205 ( 1.397 -2.415 0.000) 2.790 3.205 ( 1.397 2.415 0.000) 2.790 3.288 ( -1.776 -2.866 0.000) 3.372 3.288 ( -1.776 2.866 0.000) 3.372 3.338 ( 0.589 -0.295 0.000) 0.658 3.338 ( 0.589 0.295 0.000) 0.658 3.356 ( -0.000 -1.390 0.000) 1.390 3.356 ( -0.000 1.390 0.000) 1.390 3.618 ( 1.102 -0.753 0.000) 1.335 3.618 ( 1.102 0.753 0.000) 1.335 3.671 ( -0.442 -0.184 0.000) 0.478 3.671 ( -0.442 0.184 0.000) 0.478 4.693 ( -0.018 -0.064 0.000) 0.066 4.693 ( -0.018 0.064 0.000) 0.066 4.791 ( -0.011 -0.380 0.000) 0.381 4.791 ( -0.011 0.380 0.000) 0.381 5.756 ( 0.036 -0.666 0.000) 0.666 5.756 ( 0.036 0.666 0.000) 0.666 5.806 ( -0.200 -0.277 0.000) 0.341 5.806 ( -0.200 0.277 0.000) 0.341 6.082 ( 0.197 -0.015 0.000) 0.198 6.082 ( 0.197 0.015 0.000) 0.198 6.179 ( -0.239 -0.217 0.000) 0.323 6.179 ( -0.239 0.217 0.000) 0.323 6.607 ( 0.735 -1.856 0.000) 1.996 6.607 ( 0.735 1.856 0.000) 1.996 6.638 ( -0.412 -0.445 0.000) 0.607 6.638 ( -0.412 0.445 0.000) 0.607 6.745 ( -0.107 -0.999 0.000) 1.005 6.745 ( -0.107 0.999 0.000) 1.005 6.763 ( -0.449 -0.766 0.000) 0.888 6.763 ( -0.449 0.766 0.000) 0.888 7.934 ( 0.022 -0.213 0.000) 0.214 7.934 ( 0.022 0.213 0.000) 0.214 7.943 ( -0.018 -0.115 0.000) 0.116 7.943 ( -0.018 0.115 0.000) 0.116 ======================= Grid point 19 (12/36) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 0.973 ( -0.000 -0.000 0.000) 0.000 0.973 ( -0.000 -0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.273 ( -0.000 0.000 0.000) 0.000 1.273 ( -0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 -0.000 0.000) 0.000 1.867 ( 0.000 -0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 -0.000 0.000) 0.000 2.422 ( 0.000 -0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 -0.000 0.000) 0.000 3.054 ( 0.000 -0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.176 ( 0.000 0.000 0.000) 0.000 6.176 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.629 ( -0.000 -0.000 0.000) 0.000 6.629 ( -0.000 -0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 7.934 ( 0.000 0.000 0.000) 0.000 7.934 ( 0.000 0.000 0.000) 0.000 7.943 ( 0.000 0.000 0.000) 0.000 7.943 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 0.000 0.000 17.944) 17.944 0.408 ( 0.000 0.000 19.614) 19.614 0.546 ( 0.000 0.000 25.983) 25.983 0.960 ( 0.000 0.000 5.279) 5.279 1.039 ( 0.000 0.000 0.618) 0.618 1.046 ( 0.000 0.000 2.920) 2.920 1.075 ( 0.000 0.000 -1.214) 1.214 1.186 ( 0.000 0.000 3.381) 3.381 1.229 ( 0.000 0.000 -1.416) 1.416 1.268 ( 0.000 0.000 -2.899) 2.899 1.308 ( 0.000 0.000 -1.764) 1.764 1.318 ( 0.000 0.000 0.741) 0.741 1.359 ( 0.000 0.000 -4.039) 4.039 1.396 ( 0.000 0.000 1.052) 1.052 1.404 ( 0.000 0.000 0.354) 0.354 1.411 ( 0.000 0.000 0.283) 0.283 1.503 ( 0.000 0.000 2.914) 2.914 1.529 ( 0.000 0.000 -5.157) 5.157 1.534 ( 0.000 0.000 0.077) 0.077 1.543 ( 0.000 0.000 -3.372) 3.372 1.574 ( 0.000 0.000 -1.335) 1.335 1.624 ( 0.000 0.000 -5.533) 5.533 1.640 ( 0.000 0.000 2.924) 2.924 1.704 ( 0.000 0.000 0.911) 0.911 1.734 ( 0.000 0.000 -4.897) 4.897 1.741 ( 0.000 0.000 -1.595) 1.595 1.763 ( 0.000 0.000 -0.306) 0.306 1.831 ( 0.000 0.000 0.895) 0.895 1.832 ( 0.000 0.000 -5.910) 5.910 1.850 ( 0.000 0.000 -4.063) 4.063 1.902 ( 0.000 0.000 1.210) 1.210 1.925 ( 0.000 0.000 -0.498) 0.498 1.941 ( 0.000 0.000 -1.005) 1.005 2.002 ( 0.000 0.000 -2.505) 2.505 2.003 ( 0.000 0.000 3.347) 3.347 2.038 ( 0.000 0.000 1.415) 1.415 2.052 ( 0.000 0.000 0.477) 0.477 2.089 ( 0.000 0.000 -0.236) 0.236 2.150 ( 0.000 0.000 -1.007) 1.007 2.152 ( 0.000 0.000 1.254) 1.254 2.160 ( 0.000 0.000 -4.563) 4.563 2.183 ( 0.000 0.000 4.913) 4.913 2.220 ( 0.000 0.000 -2.401) 2.401 2.277 ( 0.000 0.000 1.346) 1.346 2.278 ( 0.000 0.000 2.019) 2.019 2.319 ( 0.000 0.000 0.319) 0.319 2.320 ( 0.000 0.000 -5.936) 5.936 2.369 ( 0.000 0.000 1.865) 1.865 2.425 ( 0.000 0.000 4.888) 4.888 2.428 ( 0.000 0.000 -1.914) 1.914 2.451 ( 0.000 0.000 -2.077) 2.077 2.496 ( 0.000 0.000 3.088) 3.088 2.497 ( 0.000 0.000 -3.842) 3.842 2.509 ( 0.000 0.000 0.190) 0.190 2.547 ( 0.000 0.000 0.964) 0.964 2.583 ( 0.000 0.000 2.868) 2.868 2.629 ( 0.000 0.000 -2.295) 2.295 2.647 ( 0.000 0.000 -3.276) 3.276 2.649 ( 0.000 0.000 3.780) 3.780 2.730 ( 0.000 0.000 -1.806) 1.806 2.730 ( 0.000 0.000 0.143) 0.143 2.792 ( 0.000 0.000 -1.562) 1.562 2.845 ( 0.000 0.000 -1.756) 1.756 2.848 ( 0.000 0.000 4.333) 4.333 2.892 ( 0.000 0.000 0.399) 0.399 2.897 ( 0.000 0.000 -2.498) 2.498 2.923 ( 0.000 0.000 -1.711) 1.711 2.973 ( 0.000 0.000 2.353) 2.353 2.976 ( 0.000 0.000 -2.059) 2.059 2.978 ( 0.000 0.000 4.131) 4.131 3.028 ( 0.000 0.000 -2.816) 2.816 3.119 ( 0.000 0.000 -0.824) 0.824 3.180 ( 0.000 0.000 -0.985) 0.985 3.201 ( 0.000 0.000 4.300) 4.300 3.224 ( 0.000 0.000 -2.235) 2.235 3.330 ( 0.000 0.000 1.170) 1.170 3.370 ( 0.000 0.000 -2.532) 2.532 3.374 ( 0.000 0.000 -0.921) 0.921 3.405 ( 0.000 0.000 3.380) 3.380 3.556 ( 0.000 0.000 -0.080) 0.080 3.619 ( 0.000 0.000 0.664) 0.664 3.640 ( 0.000 0.000 1.339) 1.339 3.656 ( 0.000 0.000 0.448) 0.448 3.686 ( 0.000 0.000 -0.092) 0.092 4.701 ( 0.000 0.000 0.927) 0.927 4.761 ( 0.000 0.000 0.051) 0.051 4.783 ( 0.000 0.000 -0.602) 0.602 4.786 ( 0.000 0.000 -1.320) 1.320 5.702 ( 0.000 0.000 -0.040) 0.040 5.725 ( 0.000 0.000 0.134) 0.134 5.759 ( 0.000 0.000 -1.336) 1.336 5.768 ( 0.000 0.000 -0.785) 0.785 6.090 ( 0.000 0.000 1.330) 1.330 6.090 ( 0.000 0.000 1.390) 1.390 6.138 ( 0.000 0.000 0.335) 0.335 6.189 ( 0.000 0.000 -0.989) 0.989 6.555 ( 0.000 0.000 1.447) 1.447 6.643 ( 0.000 0.000 0.522) 0.522 6.653 ( 0.000 0.000 0.330) 0.330 6.700 ( 0.000 0.000 -2.600) 2.600 6.735 ( 0.000 0.000 -0.955) 0.955 6.748 ( 0.000 0.000 0.036) 0.036 6.771 ( 0.000 0.000 0.322) 0.322 6.791 ( 0.000 0.000 -2.115) 2.115 7.923 ( 0.000 0.000 -0.158) 0.158 7.938 ( 0.000 0.000 -0.329) 0.329 7.939 ( 0.000 0.000 -0.537) 0.537 7.944 ( 0.000 0.000 -0.478) 0.478 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 9.575 0.000 10.373) 14.117 0.479 ( 6.864 0.000 15.856) 17.278 0.809 ( 18.821 0.000 17.906) 25.977 0.823 ( -9.453 0.000 6.465) 11.452 0.934 ( -12.519 0.000 -0.547) 12.531 1.066 ( 2.595 0.000 -0.219) 2.604 1.128 ( 3.688 0.000 1.984) 4.188 1.188 ( -1.609 0.000 2.162) 2.695 1.220 ( 0.502 0.000 -1.885) 1.951 1.236 ( -3.358 0.000 -7.107) 7.860 1.283 ( -1.445 0.000 -1.100) 1.816 1.288 ( -0.522 0.000 2.875) 2.922 1.373 ( -1.453 0.000 1.667) 2.212 1.386 ( 2.675 0.000 1.313) 2.980 1.417 ( 0.174 0.000 -1.630) 1.639 1.439 ( -2.032 0.000 -1.159) 2.340 1.486 ( -2.434 0.000 1.091) 2.668 1.498 ( -0.796 0.000 -1.742) 1.915 1.533 ( 0.656 0.000 -1.859) 1.971 1.551 ( -0.428 0.000 -2.159) 2.201 1.583 ( 2.457 0.000 -0.582) 2.524 1.630 ( 1.146 0.000 -2.059) 2.356 1.669 ( -0.600 0.000 1.470) 1.588 1.702 ( -1.149 0.000 -1.259) 1.704 1.732 ( 3.213 0.000 -1.473) 3.535 1.772 ( -1.039 0.000 -3.009) 3.183 1.788 ( -0.261 0.000 -0.372) 0.454 1.810 ( -0.329 0.000 -2.401) 2.423 1.842 ( 1.672 0.000 0.809) 1.858 1.849 ( -0.866 0.000 -0.830) 1.200 1.892 ( 1.004 0.000 -1.335) 1.670 1.913 ( -0.559 0.000 -0.418) 0.698 1.948 ( 1.165 0.000 -0.194) 1.181 1.979 ( -2.115 0.000 1.079) 2.374 1.994 ( 2.489 0.000 1.959) 3.167 2.005 ( -2.638 0.000 1.251) 2.920 2.060 ( -1.395 0.000 1.652) 2.162 2.088 ( -4.708 0.000 1.108) 4.837 2.114 ( 1.850 0.000 -2.180) 2.860 2.154 ( -0.308 0.000 0.669) 0.736 2.185 ( 0.858 0.000 -3.075) 3.192 2.210 ( -2.754 0.000 -4.092) 4.932 2.217 ( 1.631 0.000 1.004) 1.915 2.240 ( -0.860 0.000 -1.556) 1.778 2.248 ( 0.804 0.000 -2.679) 2.797 2.311 ( -1.849 0.000 0.485) 1.911 2.321 ( 2.019 0.000 0.403) 2.059 2.367 ( -1.054 0.000 3.254) 3.420 2.419 ( -0.281 0.000 0.666) 0.723 2.424 ( -1.355 0.000 -1.227) 1.828 2.449 ( 0.611 0.000 -1.620) 1.731 2.474 ( -0.320 0.000 2.418) 2.439 2.529 ( -0.275 0.000 -2.211) 2.228 2.530 ( 1.873 0.000 -3.227) 3.731 2.584 ( -1.118 0.000 -0.611) 1.274 2.585 ( 2.550 0.000 0.258) 2.563 2.645 ( 1.808 0.000 -0.004) 1.808 2.656 ( 1.710 0.000 0.159) 1.717 2.683 ( 1.886 0.000 -0.543) 1.963 2.721 ( -0.129 0.000 -0.321) 0.346 2.732 ( -0.226 0.000 -1.476) 1.494 2.773 ( -1.858 0.000 -0.114) 1.861 2.801 ( -1.378 0.000 1.620) 2.127 2.840 ( -0.189 0.000 -1.688) 1.698 2.881 ( -1.045 0.000 0.936) 1.403 2.900 ( -1.450 0.000 -0.108) 1.454 2.952 ( 1.340 0.000 -1.927) 2.347 2.967 ( -0.365 0.000 -2.502) 2.528 2.989 ( 1.284 0.000 3.404) 3.638 3.032 ( 4.834 0.000 -0.814) 4.902 3.043 ( 0.557 0.000 -0.880) 1.042 3.140 ( 1.144 0.000 -0.249) 1.170 3.172 ( -0.196 0.000 -0.554) 0.587 3.214 ( 0.638 0.000 3.851) 3.903 3.252 ( 2.709 0.000 -1.095) 2.922 3.329 ( 0.222 0.000 1.225) 1.245 3.344 ( -2.010 0.000 -1.965) 2.811 3.390 ( 1.617 0.000 -0.906) 1.853 3.394 ( -1.563 0.000 2.461) 2.915 3.504 ( -4.070 0.000 1.606) 4.375 3.620 ( -0.145 0.000 0.425) 0.449 3.625 ( -0.790 0.000 1.286) 1.510 3.670 ( 0.796 0.000 0.109) 0.803 3.683 ( -0.145 0.000 -0.167) 0.221 4.701 ( 0.006 0.000 1.117) 1.117 4.727 ( -2.017 0.000 2.011) 2.848 4.785 ( 0.103 0.000 -0.539) 0.549 4.786 ( 0.037 0.000 -1.204) 1.205 5.703 ( 0.104 0.000 0.030) 0.108 5.714 ( -0.597 0.000 0.505) 0.782 5.763 ( 0.403 0.000 -1.375) 1.433 5.776 ( 0.187 0.000 -1.530) 1.542 6.089 ( -0.040 0.000 1.379) 1.380 6.089 ( -0.042 0.000 1.383) 1.384 6.147 ( 0.828 0.000 0.146) 0.841 6.184 ( -0.649 0.000 -0.861) 1.078 6.574 ( 1.644 0.000 0.490) 1.716 6.630 ( -1.059 0.000 0.345) 1.114 6.660 ( 0.484 0.000 0.481) 0.683 6.686 ( -1.081 0.000 -0.623) 1.248 6.733 ( -0.151 0.000 -0.781) 0.796 6.745 ( -0.976 0.000 0.397) 1.053 6.759 ( 0.461 0.000 -0.161) 0.489 6.786 ( -0.495 0.000 -1.909) 1.972 7.924 ( 0.121 0.000 -0.155) 0.197 7.934 ( -0.329 0.000 -0.267) 0.424 7.941 ( 0.191 0.000 -0.550) 0.582 7.946 ( 0.038 0.000 -0.513) 0.515 ======================= Grid point 37 (15/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -2.406 0.000 8.439) 8.776 0.630 ( 2.406 0.000 8.439) 8.776 0.669 ( -9.188 0.000 3.354) 9.781 0.669 ( 9.188 0.000 3.354) 9.781 1.094 ( -5.574 0.000 4.000) 6.861 1.094 ( 5.574 0.000 4.000) 6.861 1.141 ( -0.075 0.000 1.013) 1.016 1.141 ( 0.075 0.000 1.013) 1.016 1.213 ( -1.472 0.000 -3.403) 3.707 1.213 ( 1.472 0.000 -3.403) 3.707 1.286 ( -0.047 0.000 2.310) 2.311 1.286 ( 0.047 0.000 2.310) 2.311 1.380 ( -2.271 0.000 1.335) 2.634 1.380 ( 2.271 0.000 1.335) 2.634 1.397 ( -0.429 0.000 -0.247) 0.495 1.397 ( 0.429 0.000 -0.247) 0.495 1.463 ( -0.866 0.000 1.779) 1.979 1.463 ( 0.866 0.000 1.779) 1.979 1.541 ( -0.010 0.000 -1.644) 1.644 1.541 ( 0.010 0.000 -1.644) 1.644 1.647 ( -0.029 0.000 -1.481) 1.481 1.647 ( 0.029 0.000 -1.481) 1.481 1.674 ( -1.233 0.000 -2.394) 2.693 1.674 ( 1.233 0.000 -2.394) 2.693 1.736 ( -3.161 0.000 -1.040) 3.327 1.736 ( 3.161 0.000 -1.040) 3.327 1.791 ( -0.871 0.000 -0.280) 0.915 1.791 ( 0.871 0.000 -0.280) 0.915 1.872 ( -2.941 0.000 2.298) 3.733 1.872 ( 2.941 0.000 2.298) 3.733 1.926 ( -0.414 0.000 1.011) 1.092 1.926 ( 0.414 0.000 1.011) 1.092 1.945 ( -0.075 0.000 -0.729) 0.733 1.945 ( 0.075 0.000 -0.729) 0.733 1.996 ( -4.010 0.000 -0.259) 4.019 1.996 ( 4.010 0.000 -0.259) 4.019 2.051 ( -1.705 0.000 -0.226) 1.720 2.051 ( 1.705 0.000 -0.226) 1.720 2.124 ( -5.117 0.000 -0.035) 5.117 2.124 ( 5.117 0.000 -0.035) 5.117 2.192 ( -1.467 0.000 -0.267) 1.491 2.192 ( 1.467 0.000 -0.267) 1.491 2.221 ( -0.932 0.000 -2.996) 3.138 2.221 ( 0.932 0.000 -2.996) 3.138 2.293 ( -0.236 0.000 -2.253) 2.266 2.293 ( 0.236 0.000 -2.253) 2.266 2.348 ( -0.489 0.000 0.173) 0.518 2.348 ( 0.489 0.000 0.173) 0.518 2.413 ( -0.096 0.000 0.520) 0.528 2.413 ( 0.096 0.000 0.520) 0.528 2.471 ( -0.151 0.000 0.229) 0.274 2.471 ( 0.151 0.000 0.229) 0.274 2.517 ( -0.528 0.000 -2.400) 2.457 2.517 ( 0.528 0.000 -2.400) 2.457 2.596 ( -0.996 0.000 0.443) 1.090 2.596 ( 0.996 0.000 0.443) 1.090 2.664 ( -0.155 0.000 -4.890) 4.892 2.664 ( 0.155 0.000 -4.890) 4.892 2.717 ( -0.230 0.000 -0.392) 0.454 2.717 ( 0.230 0.000 -0.392) 0.454 2.740 ( -0.464 0.000 1.965) 2.019 2.740 ( 0.464 0.000 1.965) 2.019 2.828 ( -1.933 0.000 0.458) 1.986 2.828 ( 1.933 0.000 0.458) 1.986 2.865 ( -0.619 0.000 0.311) 0.692 2.865 ( 0.619 0.000 0.311) 0.692 2.963 ( -0.035 0.000 -2.305) 2.305 2.963 ( 0.035 0.000 -2.305) 2.305 3.027 ( -1.891 0.000 1.775) 2.593 3.027 ( 1.891 0.000 1.775) 2.593 3.112 ( -3.246 0.000 -1.762) 3.693 3.112 ( 3.246 0.000 -1.762) 3.693 3.201 ( -1.475 0.000 3.720) 4.002 3.201 ( 1.475 0.000 3.720) 4.002 3.306 ( -1.638 0.000 -1.511) 2.228 3.306 ( 1.638 0.000 -1.511) 2.228 3.351 ( -2.100 0.000 1.815) 2.776 3.351 ( 2.100 0.000 1.815) 2.776 3.434 ( -2.844 0.000 0.063) 2.845 3.434 ( 2.844 0.000 0.063) 2.845 3.617 ( -0.013 0.000 0.862) 0.862 3.617 ( 0.013 0.000 0.862) 0.862 3.680 ( -0.105 0.000 -0.239) 0.261 3.680 ( 0.105 0.000 -0.239) 0.261 4.705 ( -0.514 0.000 1.683) 1.760 4.705 ( 0.514 0.000 1.683) 1.760 4.786 ( -0.003 0.000 -0.884) 0.884 4.786 ( 0.003 0.000 -0.884) 0.884 5.707 ( -0.177 0.000 0.234) 0.294 5.707 ( 0.177 0.000 0.234) 0.294 5.772 ( -0.330 0.000 -1.477) 1.513 5.772 ( 0.330 0.000 -1.477) 1.513 6.089 ( -0.000 0.000 1.400) 1.400 6.089 ( 0.000 0.000 1.400) 1.400 6.166 ( -0.693 0.000 -0.323) 0.764 6.166 ( 0.693 0.000 -0.323) 0.764 6.605 ( -1.499 0.000 0.198) 1.512 6.605 ( 1.499 0.000 0.198) 1.512 6.670 ( -0.292 0.000 0.444) 0.532 6.670 ( 0.292 0.000 0.444) 0.532 6.733 ( -0.047 0.000 -0.194) 0.199 6.733 ( 0.047 0.000 -0.194) 0.199 6.773 ( -0.518 0.000 -1.335) 1.433 6.773 ( 0.518 0.000 -1.335) 1.433 7.928 ( -0.276 0.000 -0.183) 0.331 7.928 ( 0.276 0.000 -0.183) 0.331 7.945 ( -0.117 0.000 -0.553) 0.565 7.945 ( 0.117 0.000 -0.553) 0.565 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 0.000 5.663 10.562) 11.984 0.439 ( 0.000 7.165 14.396) 16.080 0.832 ( 0.000 18.697 18.304) 26.165 0.994 ( 0.000 3.368 4.974) 6.007 1.046 ( 0.000 -0.583 -0.491) 0.762 1.071 ( 0.000 1.706 0.468) 1.769 1.104 ( 0.000 3.356 -0.712) 3.430 1.164 ( 0.000 -1.270 3.691) 3.903 1.226 ( 0.000 -0.362 -2.148) 2.178 1.269 ( 0.000 0.735 -1.853) 1.993 1.310 ( 0.000 0.516 -4.556) 4.585 1.337 ( 0.000 0.917 -0.097) 0.922 1.343 ( 0.000 -1.415 -3.155) 3.457 1.386 ( 0.000 -2.480 -1.331) 2.815 1.389 ( 0.000 0.014 0.761) 0.761 1.440 ( 0.000 1.105 -0.665) 1.290 1.459 ( 0.000 -6.255 -6.803) 9.241 1.506 ( 0.000 0.975 1.844) 2.085 1.510 ( 0.000 -2.593 -2.074) 3.320 1.557 ( 0.000 -1.453 -2.222) 2.655 1.558 ( 0.000 2.937 1.276) 3.203 1.605 ( 0.000 -1.574 -3.280) 3.638 1.653 ( 0.000 0.619 2.768) 2.837 1.700 ( 0.000 0.443 0.594) 0.741 1.703 ( 0.000 -1.221 -2.865) 3.114 1.759 ( 0.000 -0.523 0.622) 0.813 1.781 ( 0.000 0.764 -2.285) 2.410 1.812 ( 0.000 -1.392 -3.756) 4.005 1.837 ( 0.000 0.252 1.312) 1.336 1.848 ( 0.000 -0.857 -3.867) 3.960 1.897 ( 0.000 -3.079 -1.371) 3.371 1.899 ( 0.000 -0.266 0.072) 0.276 1.963 ( 0.000 1.883 -0.063) 1.884 1.981 ( 0.000 -2.369 -1.761) 2.952 2.004 ( 0.000 0.813 4.021) 4.102 2.017 ( 0.000 -2.034 -0.279) 2.053 2.042 ( 0.000 -0.531 -0.373) 0.649 2.081 ( 0.000 -0.771 -1.909) 2.059 2.122 ( 0.000 -2.621 -2.115) 3.368 2.144 ( 0.000 -0.682 1.666) 1.800 2.167 ( 0.000 0.869 -0.524) 1.015 2.193 ( 0.000 1.171 4.918) 5.056 2.238 ( 0.000 1.386 -1.385) 1.960 2.272 ( 0.000 -1.243 1.202) 1.729 2.278 ( 0.000 0.185 0.108) 0.214 2.307 ( 0.000 -3.901 5.437) 6.691 2.327 ( 0.000 0.049 1.115) 1.117 2.361 ( 0.000 -0.045 -3.135) 3.135 2.385 ( 0.000 1.794 0.849) 1.985 2.450 ( 0.000 0.592 -1.519) 1.630 2.465 ( 0.000 -2.168 2.385) 3.223 2.469 ( 0.000 -1.064 -2.841) 3.034 2.516 ( 0.000 -0.394 0.366) 0.538 2.531 ( 0.000 4.937 0.362) 4.950 2.581 ( 0.000 2.341 1.148) 2.608 2.581 ( 0.000 -0.833 -1.303) 1.547 2.605 ( 0.000 1.675 0.933) 1.917 2.651 ( 0.000 0.620 2.377) 2.457 2.676 ( 0.000 0.575 -2.489) 2.554 2.705 ( 0.000 -1.531 -0.755) 1.707 2.731 ( 0.000 -0.954 -1.821) 2.056 2.785 ( 0.000 -0.607 1.673) 1.779 2.824 ( 0.000 -1.642 -1.613) 2.302 2.896 ( 0.000 0.373 -0.495) 0.620 2.898 ( 0.000 2.442 -1.398) 2.814 2.921 ( 0.000 0.149 -3.288) 3.292 2.937 ( 0.000 2.143 0.494) 2.200 2.947 ( 0.000 -0.208 -0.322) 0.383 2.966 ( 0.000 -0.251 -0.580) 0.632 3.036 ( 0.000 3.512 -1.269) 3.734 3.041 ( 0.000 0.807 0.524) 0.963 3.111 ( 0.000 -0.691 -0.517) 0.863 3.166 ( 0.000 -0.582 0.324) 0.666 3.225 ( 0.000 1.870 2.382) 3.029 3.233 ( 0.000 0.574 -4.172) 4.211 3.334 ( 0.000 0.303 1.511) 1.541 3.344 ( 0.000 -1.587 -0.592) 1.694 3.380 ( 0.000 -0.735 -0.645) 0.978 3.395 ( 0.000 -0.895 2.700) 2.845 3.492 ( 0.000 -4.661 2.066) 5.099 3.609 ( 0.000 -0.822 0.566) 0.998 3.633 ( 0.000 -0.792 0.378) 0.877 3.663 ( 0.000 0.556 0.246) 0.607 3.684 ( 0.000 -0.195 0.386) 0.432 4.700 ( 0.000 -0.107 0.709) 0.718 4.723 ( 0.000 -2.521 1.362) 2.865 4.764 ( 0.000 0.339 -0.103) 0.354 4.806 ( 0.000 -0.045 -1.019) 1.020 5.711 ( 0.000 0.925 0.115) 0.932 5.726 ( 0.000 0.827 0.333) 0.892 5.776 ( 0.000 0.798 -0.862) 1.175 5.797 ( 0.000 1.637 -3.126) 3.529 6.088 ( 0.000 -0.077 1.143) 1.145 6.091 ( 0.000 0.098 1.315) 1.319 6.151 ( 0.000 0.974 -0.080) 0.977 6.189 ( 0.000 -0.064 -0.868) 0.870 6.561 ( 0.000 0.661 1.405) 1.553 6.641 ( 0.000 -0.230 0.577) 0.621 6.653 ( 0.000 0.008 0.391) 0.391 6.678 ( 0.000 -1.441 -0.634) 1.574 6.719 ( 0.000 -0.632 -0.197) 0.662 6.746 ( 0.000 -0.158 -0.119) 0.198 6.782 ( 0.000 -0.915 -1.839) 2.055 6.789 ( 0.000 0.328 -1.730) 1.761 7.924 ( 0.000 0.041 -0.272) 0.275 7.935 ( 0.000 -0.202 -0.485) 0.526 7.939 ( 0.000 -0.015 -0.394) 0.394 7.944 ( 0.000 -0.086 -0.433) 0.442 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 10.445 7.470 3.359) 13.273 0.584 ( 10.062 6.500 11.194) 16.395 0.873 ( -9.059 5.154 3.125) 10.881 0.922 ( 5.264 9.279 10.614) 15.048 0.985 ( -5.618 5.712 3.820) 8.876 1.070 ( 2.223 -0.310 -0.788) 2.379 1.132 ( 0.564 0.310 2.020) 2.120 1.187 ( -0.075 0.324 -1.082) 1.132 1.209 ( 1.108 -0.224 0.056) 1.132 1.245 ( -2.388 -1.168 -2.332) 3.536 1.273 ( -1.375 1.270 -2.865) 3.423 1.296 ( -0.360 -0.155 -0.736) 0.834 1.368 ( -0.645 -0.944 0.144) 1.152 1.391 ( 0.184 0.477 0.999) 1.122 1.422 ( 1.043 -0.064 -1.657) 1.959 1.431 ( -0.936 -1.006 -1.993) 2.421 1.458 ( -1.233 -2.248 -2.071) 3.296 1.491 ( -2.409 -2.249 -0.883) 3.412 1.505 ( 0.069 0.071 -0.125) 0.159 1.548 ( 0.439 -1.167 0.206) 1.264 1.579 ( 4.041 -0.072 -2.672) 4.845 1.626 ( 2.111 -0.063 -2.809) 3.515 1.672 ( -1.931 0.979 0.203) 2.175 1.694 ( 0.453 -1.165 -1.298) 1.802 1.722 ( 0.027 -0.730 -1.128) 1.344 1.740 ( 1.113 -1.713 2.622) 3.323 1.776 ( -2.821 -0.272 -1.693) 3.301 1.812 ( -0.979 -1.363 0.864) 1.887 1.851 ( 1.858 0.942 -0.464) 2.135 1.877 ( 1.117 0.100 -0.798) 1.376 1.886 ( 2.361 -0.704 -1.451) 2.859 1.912 ( -1.223 0.048 0.828) 1.478 1.946 ( 0.432 -0.409 -0.114) 0.606 1.967 ( -0.192 -0.344 0.676) 0.782 1.998 ( -0.692 0.004 0.936) 1.164 2.012 ( -0.199 0.776 0.267) 0.844 2.037 ( -2.061 -1.945 0.113) 2.836 2.074 ( -0.440 -1.314 1.067) 1.749 2.085 ( -2.344 -1.838 -1.781) 3.471 2.133 ( -1.075 -1.030 0.616) 1.612 2.167 ( -0.218 -2.018 1.042) 2.282 2.184 ( 0.107 -0.472 -0.361) 0.603 2.246 ( -0.912 0.813 -0.267) 1.250 2.259 ( 1.168 0.907 -0.464) 1.550 2.274 ( -1.120 0.686 -0.399) 1.373 2.308 ( -0.939 -0.238 -1.523) 1.805 2.336 ( 0.173 0.949 0.524) 1.097 2.354 ( -0.003 -0.246 -0.031) 0.248 2.381 ( 2.284 -1.547 1.702) 3.241 2.428 ( -1.232 -0.328 0.297) 1.309 2.463 ( -0.681 1.032 -0.254) 1.262 2.483 ( 0.851 -1.176 -1.959) 2.438 2.523 ( -0.701 0.379 1.014) 1.290 2.548 ( 0.271 2.292 -2.209) 3.194 2.580 ( 0.534 -0.082 0.029) 0.541 2.612 ( 1.264 -0.835 0.531) 1.605 2.621 ( 0.226 0.837 0.184) 0.886 2.654 ( 2.017 1.037 -0.395) 2.302 2.689 ( 0.974 0.376 -0.034) 1.044 2.712 ( 1.050 -0.116 -2.232) 2.470 2.733 ( 0.434 -0.096 -0.851) 0.960 2.757 ( -1.695 -1.302 2.150) 3.032 2.809 ( -1.443 -1.196 -1.840) 2.627 2.847 ( -1.984 1.445 0.088) 2.456 2.899 ( -0.338 1.805 -0.121) 1.840 2.929 ( -1.027 2.403 -1.518) 3.022 2.957 ( 1.654 0.217 -2.338) 2.872 2.978 ( 0.533 0.117 0.297) 0.621 2.996 ( 2.107 0.675 -1.627) 2.746 3.026 ( 2.193 -0.367 -0.518) 2.283 3.055 ( 0.380 1.030 0.337) 1.149 3.129 ( 0.800 -1.099 0.308) 1.394 3.163 ( -0.289 -0.613 -0.076) 0.681 3.222 ( -0.617 0.613 1.118) 1.416 3.250 ( 1.795 -0.179 -1.001) 2.063 3.328 ( -0.023 -0.148 1.530) 1.538 3.333 ( -1.027 -0.774 -0.560) 1.403 3.385 ( 0.008 -0.929 1.148) 1.477 3.390 ( -0.212 -0.310 0.585) 0.695 3.466 ( -2.078 -2.956 1.760) 4.019 3.614 ( 0.303 -0.428 0.396) 0.657 3.627 ( -0.482 -0.063 0.550) 0.734 3.666 ( 0.334 -0.269 -0.168) 0.461 3.684 ( -0.052 -0.033 0.009) 0.062 4.700 ( 0.051 -0.050 0.952) 0.954 4.713 ( -0.713 -1.049 1.735) 2.149 4.770 ( 0.430 -0.262 -0.711) 0.872 4.798 ( -0.559 0.051 -0.939) 1.094 5.712 ( 0.135 0.967 0.142) 0.987 5.723 ( -0.246 1.022 0.346) 1.107 5.776 ( 0.083 0.900 -1.145) 1.459 5.793 ( -0.400 1.157 -2.259) 2.570 6.085 ( -0.183 -0.144 1.046) 1.072 6.096 ( 0.278 0.359 1.559) 1.624 6.152 ( 0.182 0.408 -0.214) 0.495 6.186 ( -0.357 0.177 -0.582) 0.705 6.577 ( 1.492 0.409 0.868) 1.774 6.632 ( -0.927 0.087 0.502) 1.058 6.655 ( 0.133 -0.455 0.411) 0.627 6.675 ( -0.201 -0.783 -0.008) 0.809 6.721 ( 0.160 -0.486 -0.333) 0.611 6.749 ( 0.073 -0.339 -0.732) 0.810 6.763 ( -1.128 -0.057 -1.140) 1.605 6.784 ( -0.475 -0.232 -1.211) 1.322 7.924 ( 0.102 0.047 -0.228) 0.254 7.933 ( -0.254 -0.081 -0.307) 0.406 7.940 ( 0.124 -0.101 -0.530) 0.554 7.945 ( 0.031 -0.135 -0.494) 0.513 ======================= Grid point 42 (18/36) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 5.112 1.206) 5.252 0.663 ( -0.000 5.115 0.468) 5.136 0.777 ( 0.000 7.612 6.365) 9.922 0.782 ( -0.000 8.553 5.689) 10.272 1.050 ( 0.000 -2.092 -0.745) 2.220 1.100 ( 0.000 -0.094 -2.108) 2.110 1.159 ( 0.000 2.052 0.334) 2.079 1.170 ( 0.000 0.257 2.413) 2.426 1.213 ( 0.000 -0.902 0.747) 1.171 1.240 ( 0.000 2.464 0.108) 2.466 1.270 ( 0.000 0.899 -0.416) 0.990 1.303 ( 0.000 -0.696 -0.141) 0.710 1.349 ( -0.000 -1.166 0.557) 1.292 1.374 ( 0.000 -0.048 2.282) 2.283 1.394 ( 0.000 0.568 1.366) 1.479 1.417 ( 0.000 0.332 -1.871) 1.900 1.475 ( 0.000 1.862 2.406) 3.043 1.480 ( 0.000 0.325 1.217) 1.260 1.500 ( 0.000 -2.525 -3.579) 4.381 1.543 ( 0.000 -1.625 -0.746) 1.788 1.628 ( 0.000 -1.469 -0.557) 1.571 1.640 ( -0.000 0.082 -0.998) 1.001 1.679 ( -0.203 -1.892 -3.090) 3.629 1.679 ( 0.203 -0.486 -2.264) 2.325 1.697 ( -0.000 -0.456 -1.383) 1.456 1.718 ( 0.000 0.504 -1.244) 1.342 1.808 ( -0.000 1.579 1.773) 2.375 1.811 ( 0.000 -0.983 1.275) 1.610 1.837 ( 0.000 -2.783 2.918) 4.032 1.874 ( 0.000 0.339 1.888) 1.918 1.908 ( 0.000 -0.254 1.297) 1.321 1.919 ( 0.000 -1.414 -0.611) 1.541 1.958 ( -0.000 -1.288 -1.635) 2.081 1.958 ( 0.000 0.884 1.024) 1.353 2.000 ( -0.000 1.513 0.792) 1.708 2.006 ( 0.000 0.767 -0.903) 1.184 2.025 ( 0.000 -1.398 -0.518) 1.491 2.053 ( 0.000 -0.585 0.627) 0.858 2.093 ( 0.000 -1.967 -0.125) 1.971 2.105 ( -0.000 -1.493 -1.555) 2.155 2.167 ( 0.000 -1.781 2.904) 3.407 2.170 ( 0.000 -1.884 0.085) 1.886 2.238 ( 0.000 1.865 -3.365) 3.847 2.245 ( -0.000 0.347 1.842) 1.875 2.286 ( 0.000 0.138 -4.303) 4.305 2.312 ( 0.000 0.768 -1.196) 1.421 2.328 ( 0.000 -1.072 -0.768) 1.319 2.372 ( 0.000 0.807 0.391) 0.897 2.398 ( 0.000 -1.499 -0.835) 1.716 2.410 ( -0.000 0.192 1.437) 1.450 2.465 ( 0.000 1.036 0.592) 1.193 2.497 ( 0.000 -0.008 -2.791) 2.791 2.521 ( 0.000 0.111 -2.922) 2.924 2.525 ( -0.000 1.018 1.945) 2.195 2.587 ( 0.000 -0.480 1.567) 1.639 2.593 ( 0.000 -0.232 -1.214) 1.236 2.655 ( 0.000 -0.945 -3.218) 3.354 2.666 ( 0.000 0.385 -1.785) 1.826 2.706 ( 0.000 0.998 0.861) 1.318 2.714 ( 0.000 0.029 -0.253) 0.254 2.744 ( 0.000 0.053 0.779) 0.781 2.753 ( 0.000 0.598 0.502) 0.781 2.800 ( 0.000 -1.785 -0.816) 1.962 2.828 ( 0.000 0.183 0.363) 0.406 2.896 ( 0.000 3.264 -1.617) 3.642 2.904 ( 0.000 2.610 -0.267) 2.624 2.962 ( 0.000 -0.267 -1.497) 1.521 2.985 ( 0.000 1.435 -1.483) 2.064 3.035 ( -0.000 1.316 0.712) 1.496 3.036 ( 0.000 -0.322 0.194) 0.376 3.094 ( -0.000 -1.512 -1.894) 2.423 3.108 ( 0.000 -0.810 -1.473) 1.681 3.164 ( 0.000 -3.202 3.573) 4.798 3.211 ( 0.000 0.961 3.005) 3.155 3.281 ( 0.000 -1.342 -2.572) 2.901 3.316 ( 0.000 -0.228 -0.034) 0.230 3.344 ( -0.000 -0.146 2.066) 2.071 3.354 ( 0.000 -0.095 1.606) 1.609 3.412 ( 0.000 -1.640 0.320) 1.671 3.434 ( 0.000 -0.561 0.316) 0.644 3.617 ( 0.000 0.066 0.593) 0.596 3.621 ( 0.000 0.216 0.518) 0.561 3.671 ( 0.000 -0.516 -0.497) 0.716 3.683 ( 0.000 -0.134 -0.276) 0.307 4.703 ( -0.000 -0.057 1.504) 1.505 4.704 ( 0.000 -0.153 1.420) 1.428 4.775 ( 0.000 -0.487 -1.189) 1.285 4.792 ( 0.000 -0.046 -0.844) 0.846 5.715 ( -0.000 1.003 0.185) 1.020 5.719 ( 0.000 1.157 0.310) 1.198 5.780 ( 0.000 0.778 -1.590) 1.770 5.785 ( 0.000 0.928 -1.479) 1.746 6.083 ( 0.000 -0.176 1.012) 1.027 6.099 ( 0.000 0.596 1.766) 1.864 6.156 ( 0.000 -0.414 -0.789) 0.891 6.180 ( 0.000 0.711 0.030) 0.712 6.606 ( 0.000 0.326 0.658) 0.734 6.609 ( -0.000 0.173 0.375) 0.413 6.657 ( 0.000 -0.738 0.497) 0.890 6.673 ( 0.000 -0.266 0.350) 0.440 6.724 ( 0.000 -0.264 -0.707) 0.755 6.741 ( 0.000 0.100 -0.516) 0.525 6.761 ( 0.000 -0.884 -1.571) 1.802 6.777 ( 0.000 -0.131 -0.619) 0.632 7.927 ( -0.000 0.003 -0.231) 0.231 7.928 ( 0.000 0.032 -0.198) 0.201 7.942 ( 0.000 -0.193 -0.585) 0.616 7.944 ( 0.000 -0.118 -0.529) 0.542 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 0.000 17.213 -4.853) 17.884 0.600 ( 0.000 9.839 9.486) 13.667 0.942 ( 0.000 -6.559 3.895) 7.629 1.075 ( 0.000 -2.339 -4.065) 4.690 1.081 ( 0.000 4.580 0.752) 4.642 1.132 ( 0.000 5.974 1.096) 6.073 1.166 ( 0.000 -1.241 -0.878) 1.520 1.192 ( 0.000 5.908 6.918) 9.097 1.207 ( 0.000 0.028 -4.885) 4.886 1.280 ( 0.000 -5.450 -4.270) 6.924 1.285 ( 0.000 0.585 -2.137) 2.215 1.317 ( 0.000 -0.889 -2.092) 2.273 1.331 ( 0.000 1.845 -2.406) 3.032 1.356 ( 0.000 3.879 1.034) 4.014 1.373 ( 0.000 -3.046 -3.279) 4.476 1.408 ( 0.000 2.115 0.036) 2.115 1.473 ( 0.000 -1.789 -0.991) 2.045 1.491 ( 0.000 4.665 -2.360) 5.228 1.529 ( 0.000 1.319 -0.010) 1.319 1.531 ( 0.000 -1.080 -2.963) 3.154 1.586 ( 0.000 -0.503 -0.612) 0.792 1.625 ( 0.000 2.435 2.334) 3.373 1.654 ( 0.000 1.491 -0.264) 1.514 1.671 ( 0.000 -2.972 -1.422) 3.295 1.726 ( 0.000 1.224 1.546) 1.972 1.736 ( 0.000 -4.620 -2.669) 5.335 1.750 ( 0.000 0.635 1.810) 1.918 1.788 ( 0.000 -3.043 -1.793) 3.531 1.799 ( 0.000 -2.209 -2.971) 3.702 1.845 ( 0.000 0.467 1.787) 1.847 1.863 ( 0.000 -1.364 -0.430) 1.430 1.896 ( 0.000 0.278 0.960) 0.999 1.914 ( 0.000 -4.043 -0.283) 4.053 1.961 ( 0.000 -4.056 -1.669) 4.386 1.988 ( 0.000 1.111 0.521) 1.227 2.027 ( 0.000 -1.581 -0.447) 1.643 2.033 ( 0.000 0.832 1.064) 1.351 2.081 ( 0.000 1.327 -2.695) 3.004 2.089 ( 0.000 -1.664 1.851) 2.489 2.132 ( 0.000 0.141 2.891) 2.895 2.150 ( 0.000 -4.729 5.582) 7.315 2.188 ( 0.000 -0.640 1.811) 1.920 2.210 ( 0.000 0.035 1.848) 1.848 2.244 ( 0.000 -2.856 0.408) 2.885 2.288 ( 0.000 0.793 2.678) 2.793 2.298 ( 0.000 1.196 1.108) 1.630 2.345 ( 0.000 2.890 2.086) 3.565 2.355 ( 0.000 1.637 0.542) 1.724 2.426 ( 0.000 1.263 1.314) 1.822 2.445 ( 0.000 -0.579 -0.576) 0.817 2.472 ( 0.000 -0.956 -2.294) 2.485 2.474 ( 0.000 1.651 -1.400) 2.165 2.508 ( 0.000 0.518 1.117) 1.231 2.540 ( 0.000 -3.402 2.084) 3.989 2.594 ( 0.000 1.974 2.389) 3.099 2.610 ( 0.000 0.784 3.009) 3.109 2.635 ( 0.000 -0.028 -0.642) 0.642 2.654 ( 0.000 -1.009 -0.055) 1.011 2.690 ( 0.000 1.668 -3.775) 4.127 2.710 ( 0.000 2.962 -2.837) 4.102 2.715 ( 0.000 0.256 -2.029) 2.045 2.794 ( 0.000 0.960 1.819) 2.056 2.797 ( 0.000 -1.275 -1.856) 2.252 2.872 ( 0.000 -3.055 -2.332) 3.843 2.905 ( 0.000 -0.309 -2.521) 2.540 2.916 ( 0.000 -0.025 -1.982) 1.982 2.949 ( 0.000 0.272 -2.887) 2.900 2.951 ( 0.000 -0.061 -1.625) 1.626 3.009 ( 0.000 1.818 -0.285) 1.841 3.063 ( 0.000 2.737 1.263) 3.014 3.066 ( 0.000 -0.692 -0.187) 0.717 3.112 ( 0.000 1.172 -0.325) 1.216 3.166 ( 0.000 0.272 -0.448) 0.524 3.225 ( 0.000 -1.911 -5.316) 5.649 3.262 ( 0.000 2.079 1.532) 2.582 3.314 ( 0.000 -1.475 1.655) 2.217 3.336 ( 0.000 -0.087 1.642) 1.645 3.352 ( 0.000 -1.398 1.323) 1.925 3.382 ( 0.000 -0.296 1.823) 1.847 3.428 ( 0.000 -2.604 0.707) 2.698 3.598 ( 0.000 -0.228 0.188) 0.295 3.616 ( 0.000 -0.893 -0.389) 0.974 3.671 ( 0.000 0.258 -0.075) 0.269 3.679 ( 0.000 -0.339 0.270) 0.433 4.698 ( 0.000 -0.126 0.310) 0.334 4.699 ( 0.000 -0.499 0.586) 0.769 4.772 ( 0.000 0.529 -0.407) 0.667 4.797 ( 0.000 -0.703 -0.684) 0.981 5.734 ( 0.000 1.442 0.305) 1.474 5.748 ( 0.000 1.187 -0.132) 1.195 5.791 ( 0.000 0.580 -0.992) 1.149 5.805 ( 0.000 -0.362 -1.715) 1.753 6.088 ( 0.000 0.078 0.942) 0.945 6.092 ( 0.000 -0.016 1.121) 1.121 6.167 ( 0.000 0.738 -0.030) 0.738 6.186 ( 0.000 -0.247 -0.562) 0.613 6.579 ( 0.000 1.277 1.225) 1.770 6.635 ( 0.000 -0.742 0.366) 0.827 6.653 ( 0.000 -1.020 0.198) 1.039 6.653 ( 0.000 -0.100 0.507) 0.517 6.720 ( 0.000 0.633 -0.248) 0.679 6.745 ( 0.000 0.109 -0.510) 0.522 6.761 ( 0.000 -1.140 -1.201) 1.656 6.779 ( 0.000 -1.077 -1.403) 1.769 7.925 ( 0.000 0.080 -0.411) 0.418 7.931 ( 0.000 -0.242 -0.586) 0.634 7.939 ( 0.000 -0.016 -0.313) 0.314 7.942 ( 0.000 -0.125 -0.383) 0.403 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 6.883 14.997 -5.181) 17.295 0.709 ( 9.224 7.518 7.173) 13.894 0.961 ( -2.026 -1.004 -0.640) 2.350 1.005 ( -2.816 2.714 -0.205) 3.916 1.047 ( -1.701 1.194 -1.346) 2.476 1.108 ( -4.216 2.263 0.167) 4.787 1.167 ( -2.121 -1.641 -1.930) 3.304 1.190 ( -1.077 -1.257 -2.018) 2.610 1.211 ( 0.488 2.690 1.913) 3.336 1.236 ( 0.462 0.100 -2.145) 2.197 1.273 ( -0.666 0.519 -2.037) 2.205 1.304 ( 0.849 1.487 1.628) 2.363 1.347 ( -1.955 -1.763 -2.469) 3.609 1.374 ( 2.031 -0.428 -3.257) 3.862 1.405 ( 1.780 -0.004 -1.186) 2.139 1.420 ( 1.406 0.044 0.419) 1.467 1.446 ( -3.097 0.465 -2.109) 3.775 1.484 ( -1.220 1.015 -0.065) 1.588 1.498 ( 0.638 -0.368 0.350) 0.816 1.536 ( -0.868 0.974 -1.117) 1.718 1.599 ( 3.011 1.511 -1.730) 3.787 1.634 ( -0.666 0.078 -0.801) 1.044 1.665 ( -0.723 -0.781 -1.312) 1.689 1.687 ( 0.601 -1.593 -1.064) 2.008 1.709 ( 0.766 -1.613 1.474) 2.315 1.719 ( -0.708 1.068 0.449) 1.358 1.768 ( 0.456 -0.483 -0.982) 1.186 1.802 ( -1.021 0.501 2.316) 2.580 1.828 ( 0.897 -1.803 1.980) 2.824 1.848 ( 2.636 -3.510 -0.944) 4.490 1.884 ( 1.157 -0.947 0.048) 1.495 1.896 ( 1.979 1.117 1.145) 2.544 1.928 ( 0.045 -2.039 1.286) 2.411 1.967 ( -1.080 -1.596 0.398) 1.967 1.985 ( -2.356 -0.606 0.676) 2.525 2.004 ( 1.009 -0.021 -0.231) 1.036 2.038 ( 2.115 -0.195 -0.550) 2.194 2.058 ( -2.750 -1.214 0.696) 3.086 2.069 ( -1.602 -0.274 1.072) 1.947 2.100 ( -1.412 -1.473 1.275) 2.406 2.138 ( -0.822 -0.497 2.352) 2.541 2.193 ( -0.688 0.837 1.336) 1.720 2.231 ( -0.341 -1.065 2.260) 2.522 2.255 ( 1.368 -1.018 0.227) 1.720 2.273 ( -0.339 -1.137 1.571) 1.968 2.302 ( 0.775 0.026 0.645) 1.009 2.335 ( -1.125 0.287 0.766) 1.391 2.362 ( -0.072 0.910 -0.281) 0.955 2.388 ( -0.513 1.108 -0.484) 1.314 2.419 ( -1.313 -0.583 0.677) 1.588 2.464 ( -1.606 -0.122 -2.726) 3.167 2.493 ( 0.999 0.419 0.539) 1.210 2.535 ( 0.083 1.131 0.579) 1.273 2.550 ( -0.034 -2.186 2.342) 3.204 2.581 ( 1.886 0.551 0.392) 2.003 2.604 ( -1.434 0.136 -0.020) 1.441 2.641 ( 0.405 1.267 0.498) 1.420 2.671 ( 1.533 -0.571 1.257) 2.063 2.695 ( -0.125 -0.007 -3.569) 3.571 2.727 ( 0.682 0.823 -0.827) 1.351 2.741 ( 2.948 3.088 -2.625) 5.011 2.764 ( -1.708 1.025 0.675) 2.103 2.795 ( 0.033 0.407 -1.775) 1.821 2.869 ( -1.338 0.602 0.781) 1.662 2.920 ( 0.772 -0.263 -1.927) 2.093 2.938 ( 1.988 -1.086 -3.435) 4.115 2.942 ( 0.686 -0.719 -1.150) 1.520 2.985 ( 1.895 -1.070 -2.308) 3.172 3.005 ( 0.315 0.510 -0.377) 0.708 3.028 ( -1.830 1.705 -0.168) 2.506 3.074 ( -0.140 0.288 -0.275) 0.422 3.116 ( -0.245 0.394 0.101) 0.474 3.147 ( -2.586 -1.352 -1.451) 3.259 3.218 ( 0.750 -1.196 -2.487) 2.860 3.261 ( -0.318 1.463 1.531) 2.141 3.316 ( -0.243 -0.876 0.683) 1.137 3.335 ( 0.184 0.800 1.475) 1.688 3.360 ( 0.606 -1.345 1.385) 2.023 3.381 ( -0.392 -0.565 1.443) 1.598 3.420 ( -0.466 -2.147 1.007) 2.417 3.608 ( 0.897 -0.045 0.076) 0.901 3.623 ( 0.437 -0.384 -0.314) 0.661 3.661 ( -0.460 -0.264 -0.292) 0.605 3.681 ( -0.153 -0.265 -0.032) 0.308 4.699 ( 0.132 -0.143 0.642) 0.671 4.701 ( 0.187 -0.221 0.802) 0.852 4.771 ( -0.108 0.245 -0.887) 0.926 4.792 ( -0.426 -0.539 -0.865) 1.105 5.736 ( 0.199 1.451 0.269) 1.489 5.746 ( -0.130 1.245 0.014) 1.252 5.789 ( -0.056 0.455 -1.073) 1.166 5.802 ( -0.325 -0.124 -1.510) 1.549 6.084 ( -0.184 0.058 0.776) 0.800 6.101 ( 0.622 0.170 1.473) 1.608 6.158 ( -0.670 0.253 -0.571) 0.916 6.189 ( 0.132 0.116 -0.083) 0.194 6.591 ( 1.156 1.037 1.070) 1.886 6.633 ( -0.357 -0.032 0.671) 0.761 6.645 ( -0.323 -0.736 0.229) 0.836 6.660 ( 0.254 -0.783 0.490) 0.958 6.721 ( 0.113 0.451 -0.546) 0.717 6.744 ( -0.113 -0.138 -0.683) 0.706 6.753 ( -0.720 -0.688 -1.247) 1.595 6.773 ( -0.503 -0.961 -0.878) 1.395 7.926 ( 0.118 0.100 -0.360) 0.392 7.931 ( -0.051 -0.116 -0.441) 0.459 7.938 ( -0.032 -0.091 -0.440) 0.451 7.941 ( -0.031 -0.191 -0.448) 0.488 ======================= Grid point 47 (21/36) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.000 10.042 -3.931) 10.784 0.803 ( -0.000 8.808 -2.621) 9.190 0.907 ( 0.000 6.575 2.093) 6.900 0.927 ( -0.000 6.409 4.400) 7.774 1.029 ( 0.000 -0.299 -5.760) 5.768 1.077 ( 0.000 -2.498 -3.571) 4.358 1.146 ( 0.000 -2.839 0.588) 2.899 1.173 ( 0.000 -1.295 -0.520) 1.396 1.229 ( 0.000 -0.246 -0.871) 0.905 1.242 ( 0.000 0.552 -0.888) 1.046 1.262 ( 0.000 -1.465 -0.696) 1.622 1.277 ( 0.000 -1.224 -2.908) 3.155 1.360 ( 0.000 -1.005 0.007) 1.005 1.382 ( 0.000 -1.409 -1.147) 1.817 1.419 ( 0.000 -1.469 -3.744) 4.022 1.421 ( -0.000 4.429 2.213) 4.951 1.462 ( -0.000 0.316 -1.129) 1.173 1.468 ( 0.000 1.201 -0.062) 1.203 1.498 ( 0.000 -0.490 -2.149) 2.205 1.524 ( 0.000 0.239 3.082) 3.091 1.615 ( 0.000 0.496 1.333) 1.422 1.642 ( 0.000 -0.161 -1.588) 1.596 1.671 ( 0.000 -0.608 -1.014) 1.182 1.675 ( 0.000 2.440 -2.029) 3.173 1.716 ( -0.000 1.362 1.348) 1.916 1.717 ( 0.000 -1.824 -0.691) 1.951 1.763 ( -0.000 -3.003 -0.855) 3.122 1.784 ( 0.000 -2.301 2.778) 3.607 1.831 ( 0.000 1.284 4.380) 4.564 1.884 ( -0.000 2.263 3.395) 4.080 1.892 ( 0.000 -0.993 -0.996) 1.406 1.908 ( 0.000 -2.215 -1.014) 2.436 1.941 ( 0.000 0.844 1.283) 1.535 1.951 ( 0.000 -1.485 1.829) 2.355 1.999 ( -0.000 -0.890 2.241) 2.412 2.002 ( 0.000 -3.195 1.253) 3.432 2.030 ( 0.000 0.402 0.351) 0.534 2.032 ( 0.000 0.776 -0.291) 0.829 2.073 ( 0.000 -1.815 -0.097) 1.818 2.081 ( 0.000 -0.277 -1.531) 1.555 2.146 ( 0.000 -0.388 1.792) 1.834 2.154 ( 0.000 0.484 3.872) 3.902 2.227 ( 0.000 -1.841 1.643) 2.468 2.269 ( 0.000 1.354 -1.675) 2.154 2.274 ( 0.000 -1.653 0.253) 1.673 2.317 ( 0.000 0.386 -1.717) 1.760 2.320 ( 0.000 -0.042 -1.652) 1.652 2.357 ( 0.000 -2.503 3.100) 3.985 2.391 ( 0.000 -0.017 -1.053) 1.053 2.414 ( 0.000 1.035 1.092) 1.504 2.441 ( 0.000 -1.829 -2.307) 2.944 2.495 ( 0.000 -1.014 0.155) 1.026 2.531 ( 0.000 0.367 2.322) 2.351 2.552 ( 0.000 2.352 -1.064) 2.581 2.584 ( 0.000 0.117 -0.237) 0.264 2.606 ( 0.000 1.006 -1.224) 1.585 2.654 ( 0.000 0.894 -3.381) 3.497 2.667 ( 0.000 -0.794 1.000) 1.277 2.707 ( 0.000 -1.220 -0.103) 1.224 2.725 ( 0.000 1.211 1.742) 2.122 2.756 ( 0.000 1.714 1.400) 2.213 2.776 ( 0.000 1.664 -1.536) 2.264 2.801 ( 0.000 1.946 -1.840) 2.678 2.851 ( 0.000 1.913 0.523) 1.983 2.923 ( 0.000 -0.777 -1.286) 1.502 2.942 ( 0.000 0.707 -2.919) 3.003 2.961 ( -0.000 0.200 -1.046) 1.065 2.999 ( 0.000 0.818 0.047) 0.819 3.003 ( 0.000 -2.102 -1.762) 2.743 3.058 ( 0.000 -2.582 -2.343) 3.486 3.066 ( 0.000 0.312 -1.446) 1.479 3.086 ( -0.000 -1.643 -0.358) 1.681 3.115 ( 0.000 0.207 -0.315) 0.377 3.244 ( -0.000 2.320 2.512) 3.419 3.249 ( 0.000 -2.364 -2.602) 3.516 3.304 ( 0.000 -0.908 1.023) 1.367 3.350 ( -0.000 0.873 1.509) 1.743 3.353 ( 0.000 0.144 1.685) 1.691 3.382 ( 0.000 -1.415 0.844) 1.648 3.414 ( 0.000 -1.588 1.059) 1.909 3.621 ( 0.000 0.492 0.043) 0.494 3.624 ( 0.000 0.097 -0.096) 0.136 3.660 ( 0.000 -0.744 -0.693) 1.017 3.676 ( 0.000 -0.495 -0.254) 0.556 4.701 ( 0.000 -0.158 0.931) 0.944 4.703 ( 0.000 0.096 1.136) 1.141 4.770 ( 0.000 -0.142 -1.476) 1.483 4.787 ( 0.000 -0.347 -1.015) 1.073 5.739 ( -0.000 1.481 0.129) 1.486 5.744 ( 0.000 1.306 0.269) 1.333 5.790 ( 0.000 0.132 -1.335) 1.342 5.797 ( -0.000 0.247 -1.161) 1.187 6.082 ( 0.000 0.088 0.690) 0.695 6.109 ( 0.000 0.433 1.990) 2.037 6.150 ( 0.000 -0.246 -1.226) 1.250 6.190 ( 0.000 0.356 0.245) 0.432 6.614 ( 0.000 0.401 0.705) 0.811 6.618 ( -0.000 0.937 1.087) 1.435 6.643 ( 0.000 -0.849 0.280) 0.894 6.662 ( 0.000 -0.876 0.569) 1.045 6.723 ( 0.000 0.151 -1.045) 1.056 6.741 ( 0.000 0.113 -0.467) 0.480 6.745 ( 0.000 -0.739 -1.400) 1.583 6.767 ( 0.000 -0.846 -0.494) 0.979 7.928 ( -0.000 0.068 -0.324) 0.331 7.929 ( 0.000 0.097 -0.266) 0.283 7.938 ( 0.000 -0.226 -0.590) 0.632 7.941 ( 0.000 -0.234 -0.507) 0.558 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 0.000 -8.284 5.926) 10.185 0.778 ( 0.000 8.284 5.926) 10.185 0.900 ( 0.000 -14.154 -7.361) 15.954 0.900 ( 0.000 14.154 -7.361) 15.954 1.123 ( 0.000 -0.655 -2.715) 2.793 1.123 ( 0.000 0.655 -2.715) 2.793 1.197 ( 0.000 -3.197 -2.446) 4.026 1.197 ( 0.000 3.197 -2.446) 4.026 1.238 ( 0.000 -0.350 -1.480) 1.520 1.238 ( 0.000 0.350 -1.480) 1.520 1.305 ( 0.000 -1.396 -3.639) 3.897 1.305 ( 0.000 1.396 -3.639) 3.897 1.353 ( 0.000 -0.318 0.165) 0.358 1.353 ( 0.000 0.318 0.165) 0.358 1.432 ( 0.000 -2.730 -1.013) 2.911 1.432 ( 0.000 2.730 -1.013) 2.911 1.513 ( 0.000 -2.687 1.937) 3.313 1.513 ( 0.000 2.687 1.937) 3.313 1.551 ( 0.000 -4.528 -2.508) 5.176 1.551 ( 0.000 4.528 -2.508) 5.176 1.585 ( 0.000 -4.041 -1.259) 4.232 1.585 ( 0.000 4.041 -1.259) 4.232 1.659 ( 0.000 -3.085 0.423) 3.114 1.659 ( 0.000 3.085 0.423) 3.114 1.716 ( 0.000 -3.995 0.248) 4.003 1.716 ( 0.000 3.995 0.248) 4.003 1.764 ( 0.000 -3.138 -0.833) 3.246 1.764 ( 0.000 3.138 -0.833) 3.246 1.800 ( 0.000 -4.527 1.969) 4.936 1.800 ( 0.000 4.527 1.969) 4.936 1.849 ( 0.000 -1.123 1.947) 2.247 1.849 ( 0.000 1.123 1.947) 2.247 1.910 ( 0.000 -0.922 0.005) 0.922 1.910 ( 0.000 0.922 0.005) 0.922 2.014 ( 0.000 -0.382 -0.787) 0.875 2.014 ( 0.000 0.382 -0.787) 0.875 2.037 ( 0.000 -1.859 1.083) 2.151 2.037 ( 0.000 1.859 1.083) 2.151 2.104 ( 0.000 -1.316 1.061) 1.691 2.104 ( 0.000 1.316 1.061) 1.691 2.170 ( 0.000 -2.129 3.033) 3.706 2.170 ( 0.000 2.129 3.033) 3.706 2.208 ( 0.000 -0.219 0.308) 0.378 2.208 ( 0.000 0.219 0.308) 0.378 2.302 ( 0.000 -0.365 3.420) 3.439 2.302 ( 0.000 0.365 3.420) 3.439 2.393 ( 0.000 -0.811 0.309) 0.868 2.393 ( 0.000 0.811 0.309) 0.868 2.427 ( 0.000 -0.168 0.664) 0.684 2.427 ( 0.000 0.168 0.664) 0.684 2.471 ( 0.000 -1.624 2.864) 3.293 2.471 ( 0.000 1.624 2.864) 3.293 2.508 ( 0.000 -0.269 -0.825) 0.868 2.508 ( 0.000 0.269 -0.825) 0.868 2.619 ( 0.000 -0.001 2.827) 2.827 2.619 ( 0.000 0.001 2.827) 2.827 2.630 ( 0.000 -0.815 -0.028) 0.816 2.630 ( 0.000 0.815 -0.028) 0.816 2.721 ( 0.000 -0.653 -4.144) 4.195 2.721 ( 0.000 0.653 -4.144) 4.195 2.767 ( 0.000 -2.312 -3.073) 3.846 2.767 ( 0.000 2.312 -3.073) 3.846 2.816 ( 0.000 -2.102 -0.671) 2.206 2.816 ( 0.000 2.102 -0.671) 2.206 2.907 ( 0.000 -0.607 -3.087) 3.146 2.907 ( 0.000 0.607 -3.087) 3.146 2.952 ( 0.000 -0.124 -1.349) 1.355 2.952 ( 0.000 0.124 -1.349) 1.355 3.036 ( 0.000 -1.788 0.544) 1.869 3.036 ( 0.000 1.788 0.544) 1.869 3.120 ( 0.000 -1.451 -0.692) 1.607 3.120 ( 0.000 1.451 -0.692) 1.607 3.176 ( 0.000 -1.740 -2.020) 2.666 3.176 ( 0.000 1.740 -2.020) 2.666 3.294 ( 0.000 -1.139 0.463) 1.230 3.294 ( 0.000 1.139 0.463) 1.230 3.338 ( 0.000 -0.339 1.664) 1.698 3.338 ( 0.000 0.339 1.664) 1.698 3.389 ( 0.000 -1.260 1.432) 1.908 3.389 ( 0.000 1.260 1.432) 1.908 3.602 ( 0.000 -0.590 -0.340) 0.681 3.602 ( 0.000 0.590 -0.340) 0.681 3.674 ( 0.000 -0.079 -0.098) 0.126 3.674 ( 0.000 0.079 -0.098) 0.126 4.696 ( 0.000 -0.047 0.139) 0.147 4.696 ( 0.000 0.047 0.139) 0.147 4.784 ( 0.000 -0.692 -0.581) 0.904 4.784 ( 0.000 0.692 -0.581) 0.904 5.756 ( 0.000 -0.572 0.001) 0.572 5.756 ( 0.000 0.572 0.001) 0.572 5.797 ( 0.000 -0.273 -0.978) 1.015 5.797 ( 0.000 0.273 -0.978) 1.015 6.091 ( 0.000 -0.075 0.941) 0.944 6.091 ( 0.000 0.075 0.941) 0.944 6.179 ( 0.000 -0.424 -0.204) 0.470 6.179 ( 0.000 0.424 -0.204) 0.470 6.607 ( 0.000 -1.765 0.670) 1.888 6.607 ( 0.000 1.765 0.670) 1.888 6.650 ( 0.000 -0.206 0.701) 0.731 6.650 ( 0.000 0.206 0.701) 0.731 6.737 ( 0.000 -1.050 -0.777) 1.306 6.737 ( 0.000 1.050 -0.777) 1.306 6.759 ( 0.000 -0.931 -0.841) 1.254 6.759 ( 0.000 0.931 -0.841) 1.254 7.927 ( 0.000 -0.199 -0.554) 0.589 7.927 ( 0.000 0.199 -0.554) 0.589 7.939 ( 0.000 -0.083 -0.323) 0.333 7.939 ( 0.000 0.083 -0.323) 0.333 ======================= Grid point 52 (23/36) ======================= q-point: ( 0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 5.568 0.000 3.147) 6.396 0.863 ( 6.485 -0.000 3.888) 7.561 0.904 ( 2.156 0.000 -6.752) 7.088 0.953 ( 3.841 -0.000 -6.884) 7.884 1.074 ( -4.727 0.000 -2.399) 5.301 1.095 ( -2.771 -0.000 -1.801) 3.305 1.160 ( -2.958 -0.000 -0.592) 3.016 1.172 ( -0.301 0.000 -2.755) 2.771 1.218 ( -4.219 0.000 -0.716) 4.279 1.241 ( -0.581 0.000 -4.714) 4.750 1.289 ( -0.833 0.000 -2.091) 2.251 1.305 ( -2.581 -0.000 -1.084) 2.799 1.359 ( -0.263 0.000 -2.949) 2.961 1.359 ( 1.493 -0.000 -2.392) 2.820 1.405 ( -0.656 0.000 -0.954) 1.158 1.429 ( -0.212 -0.000 -3.530) 3.536 1.468 ( 0.005 0.000 1.499) 1.499 1.496 ( -2.105 0.000 0.403) 2.143 1.537 ( -0.372 0.000 3.066) 3.088 1.547 ( -2.493 -0.000 -0.323) 2.514 1.606 ( 3.035 0.000 -0.479) 3.072 1.613 ( 2.202 0.000 -2.737) 3.514 1.656 ( -0.301 0.000 -0.331) 0.448 1.661 ( 0.456 -0.000 0.503) 0.679 1.712 ( -0.196 0.000 -1.551) 1.563 1.728 ( -2.105 0.000 -0.438) 2.150 1.780 ( -0.861 0.000 0.073) 0.864 1.789 ( 1.493 -0.000 2.235) 2.688 1.808 ( 2.033 -0.000 1.431) 2.486 1.823 ( 4.217 0.000 1.695) 4.545 1.862 ( 3.352 0.000 4.553) 5.654 1.878 ( 2.210 0.000 1.752) 2.820 1.942 ( 1.905 -0.000 2.234) 2.936 1.957 ( 1.405 -0.000 1.737) 2.234 1.960 ( -3.320 0.000 0.509) 3.359 1.994 ( -1.745 0.000 -0.812) 1.925 2.017 ( -1.926 -0.000 1.557) 2.476 2.044 ( 0.546 0.000 -2.049) 2.121 2.072 ( -1.332 0.000 -0.089) 1.335 2.086 ( -0.614 0.000 1.489) 1.611 2.148 ( -0.221 0.000 1.922) 1.934 2.205 ( -3.118 0.000 2.693) 4.120 2.228 ( 2.331 0.000 -0.752) 2.450 2.233 ( 0.183 -0.000 4.549) 4.553 2.267 ( 2.189 0.000 -0.010) 2.189 2.301 ( -1.909 0.000 3.734) 4.194 2.340 ( -1.813 -0.000 -2.406) 3.012 2.361 ( -3.293 0.000 2.260) 3.994 2.404 ( -1.845 0.000 -0.547) 1.925 2.430 ( -0.551 0.000 0.166) 0.576 2.461 ( 0.712 -0.000 2.832) 2.921 2.470 ( -1.344 0.000 -1.011) 1.682 2.529 ( 2.753 0.000 1.368) 3.074 2.565 ( 1.525 -0.000 -0.594) 1.637 2.581 ( -1.242 0.000 -0.053) 1.243 2.605 ( 0.024 0.000 0.258) 0.259 2.652 ( 2.280 -0.000 -0.387) 2.312 2.655 ( 0.442 0.000 2.836) 2.870 2.703 ( -2.179 -0.000 -4.225) 4.753 2.742 ( 1.864 0.000 -1.143) 2.187 2.754 ( -0.505 -0.000 -0.050) 0.508 2.799 ( 0.380 -0.000 -1.084) 1.149 2.822 ( 1.629 -0.000 -2.403) 2.903 2.842 ( 2.679 0.000 -1.528) 3.084 2.915 ( -0.280 0.000 -1.215) 1.247 2.925 ( 1.752 0.000 -2.214) 2.823 2.947 ( -0.537 0.000 -1.711) 1.793 2.960 ( 1.186 0.000 -2.050) 2.368 3.009 ( -0.834 -0.000 -0.663) 1.065 3.054 ( 0.491 0.000 0.409) 0.639 3.076 ( -2.839 0.000 -1.631) 3.274 3.107 ( -3.327 0.000 0.154) 3.330 3.151 ( -0.224 0.000 -3.372) 3.379 3.194 ( 1.015 0.000 -1.963) 2.210 3.286 ( -0.442 -0.000 0.798) 0.912 3.300 ( -0.708 0.000 1.313) 1.492 3.347 ( 1.079 0.000 1.493) 1.842 3.351 ( 0.924 0.000 0.947) 1.323 3.374 ( -0.562 0.000 1.858) 1.942 3.393 ( -0.282 0.000 1.537) 1.563 3.612 ( 1.177 0.000 -0.361) 1.231 3.615 ( 0.878 -0.000 -0.363) 0.950 3.659 ( -0.829 0.000 -0.438) 0.938 3.678 ( -0.297 0.000 -0.065) 0.304 4.697 ( 0.155 0.000 0.410) 0.438 4.700 ( 0.346 0.000 0.490) 0.600 4.775 ( -0.545 0.000 -1.021) 1.158 4.785 ( -0.104 0.000 -0.830) 0.836 5.756 ( 0.085 -0.439 0.048) 0.450 5.757 ( 0.087 0.439 0.048) 0.450 5.792 ( -0.336 0.000 -1.020) 1.074 5.798 ( -0.018 -0.000 -0.895) 0.895 6.085 ( -0.156 0.000 0.675) 0.693 6.103 ( 0.774 0.000 1.356) 1.561 6.161 ( -1.029 0.000 -0.698) 1.243 6.190 ( 0.352 0.000 0.153) 0.384 6.613 ( 0.671 -0.000 0.590) 0.894 6.616 ( 0.733 0.000 0.723) 1.029 6.643 ( -0.496 0.000 0.712) 0.868 6.651 ( -0.111 0.000 0.878) 0.885 6.731 ( -0.359 0.000 -0.885) 0.956 6.737 ( -0.071 0.000 -1.003) 1.005 6.752 ( -0.470 0.000 -0.559) 0.730 6.757 ( -0.259 -0.000 -0.834) 0.874 7.928 ( 0.087 -0.000 -0.485) 0.493 7.929 ( 0.140 0.000 -0.483) 0.503 7.938 ( -0.145 0.000 -0.398) 0.424 7.939 ( -0.074 -0.000 -0.390) 0.397 ======================= Grid point 54 (24/36) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.000 0.000 -2.579) 2.579 0.925 ( -0.000 0.000 -3.913) 3.913 0.972 ( 0.000 0.000 -1.793) 1.793 0.979 ( -0.000 -0.000 -3.692) 3.692 1.059 ( 0.000 -0.000 -3.013) 3.013 1.062 ( 0.000 0.000 -4.932) 4.932 1.084 ( 0.000 0.000 4.459) 4.459 1.118 ( 0.000 0.000 3.739) 3.739 1.183 ( 0.000 0.000 -4.494) 4.494 1.235 ( 0.000 -0.000 -6.194) 6.194 1.259 ( -0.000 0.000 -1.814) 1.814 1.276 ( 0.000 0.000 -1.499) 1.499 1.359 ( 0.000 0.000 -3.437) 3.437 1.371 ( 0.000 0.000 -2.603) 2.603 1.414 ( 0.000 0.000 -3.060) 3.060 1.429 ( 0.000 -0.000 -4.701) 4.701 1.475 ( 0.000 0.000 0.841) 0.841 1.494 ( -0.000 0.000 -0.975) 0.975 1.496 ( 0.000 0.000 4.764) 4.764 1.547 ( 0.000 0.000 5.097) 5.097 1.633 ( 0.000 0.000 -0.159) 0.159 1.642 ( 0.000 0.000 -3.362) 3.362 1.663 ( 0.000 -0.000 0.820) 0.820 1.669 ( 0.000 0.000 -1.481) 1.481 1.698 ( 0.000 0.000 -0.722) 0.722 1.723 ( 0.000 0.000 0.114) 0.114 1.742 ( 0.000 0.000 -0.860) 0.860 1.775 ( 0.000 0.000 3.288) 3.288 1.872 ( 0.000 -0.000 2.871) 2.871 1.878 ( -0.000 0.000 -0.999) 0.999 1.883 ( 0.000 -0.000 2.528) 2.528 1.919 ( 0.000 0.000 0.032) 0.032 1.928 ( -0.000 0.000 4.229) 4.229 1.940 ( 0.000 0.000 2.358) 2.358 1.956 ( 0.000 0.000 5.936) 5.936 1.976 ( 0.000 0.000 5.002) 5.002 2.038 ( 0.000 -0.000 -0.381) 0.381 2.041 ( 0.000 0.000 -0.484) 0.484 2.058 ( 0.000 0.000 -0.723) 0.723 2.076 ( -0.000 0.000 -2.324) 2.324 2.144 ( 0.000 0.000 1.797) 1.797 2.163 ( 0.000 0.000 2.882) 2.882 2.204 ( 0.000 0.000 0.645) 0.645 2.251 ( 0.000 0.000 4.011) 4.011 2.286 ( 0.000 0.000 -3.057) 3.057 2.317 ( 0.000 0.000 4.158) 4.158 2.321 ( 0.000 -0.000 2.186) 2.186 2.327 ( -0.000 0.000 -2.685) 2.685 2.389 ( 0.000 0.000 -2.959) 2.959 2.428 ( 0.000 0.000 -0.630) 0.630 2.445 ( 0.000 -0.000 0.027) 0.027 2.459 ( 0.000 0.000 2.702) 2.702 2.547 ( 0.000 0.000 1.071) 1.071 2.577 ( 0.000 0.000 -2.428) 2.428 2.579 ( 0.000 -0.000 -2.105) 2.105 2.613 ( 0.000 0.000 -1.338) 1.338 2.656 ( 0.000 0.000 2.721) 2.721 2.672 ( 0.000 0.000 -3.011) 3.011 2.690 ( 0.000 -0.000 0.368) 0.368 2.746 ( 0.000 0.000 2.197) 2.197 2.776 ( -0.000 0.000 2.500) 2.500 2.795 ( 0.000 0.000 -2.360) 2.360 2.826 ( 0.000 -0.000 0.244) 0.244 2.876 ( 0.000 0.000 -0.363) 0.363 2.917 ( 0.000 -0.000 -2.783) 2.783 2.933 ( 0.000 0.000 -0.835) 0.835 2.941 ( 0.000 0.000 -1.557) 1.557 3.009 ( 0.000 -0.000 -3.109) 3.109 3.011 ( 0.000 0.000 -2.213) 2.213 3.024 ( -0.000 0.000 -2.464) 2.464 3.037 ( 0.000 0.000 -2.518) 2.518 3.072 ( 0.000 0.000 1.903) 1.903 3.149 ( 0.000 0.000 -3.287) 3.287 3.210 ( 0.000 0.000 -2.315) 2.315 3.280 ( 0.000 -0.000 1.331) 1.331 3.283 ( 0.000 0.000 1.970) 1.970 3.362 ( -0.000 0.000 1.939) 1.939 3.362 ( 0.000 -0.000 0.922) 0.922 3.369 ( 0.000 0.000 0.966) 0.966 3.387 ( 0.000 0.000 1.995) 1.995 3.625 ( 0.000 -0.000 -0.459) 0.459 3.630 ( 0.000 0.000 -0.319) 0.319 3.649 ( 0.000 0.000 -0.630) 0.630 3.670 ( 0.000 0.000 -0.156) 0.156 4.699 ( 0.000 0.000 0.703) 0.703 4.705 ( 0.000 0.000 0.977) 0.977 4.769 ( 0.000 0.000 -1.565) 1.565 4.783 ( 0.000 0.000 -1.132) 1.132 5.757 ( 0.000 0.000 0.076) 0.076 5.758 ( 0.000 0.000 0.133) 0.133 5.787 ( 0.000 0.000 -1.062) 1.062 5.798 ( 0.000 -0.000 -0.836) 0.836 6.084 ( 0.000 0.000 0.562) 0.562 6.113 ( 0.000 0.000 2.048) 2.048 6.148 ( 0.000 0.000 -1.421) 1.421 6.193 ( 0.000 0.000 0.311) 0.311 6.625 ( 0.000 -0.000 0.298) 0.298 6.626 ( 0.000 0.000 0.710) 0.710 6.633 ( -0.000 0.000 1.017) 1.017 6.647 ( 0.000 -0.000 1.047) 1.047 6.727 ( 0.000 0.000 -0.987) 0.987 6.736 ( 0.000 0.000 -1.354) 1.354 6.747 ( 0.000 0.000 -0.196) 0.196 6.753 ( 0.000 -0.000 -0.804) 0.804 7.929 ( 0.000 0.000 -0.387) 0.387 7.931 ( 0.000 0.000 -0.315) 0.315 7.936 ( 0.000 0.000 -0.569) 0.569 7.938 ( 0.000 0.000 -0.488) 0.488 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 0.000 0.000 16.241) 16.241 0.768 ( 0.000 0.000 15.613) 15.613 0.959 ( 0.000 0.000 2.096) 2.096 0.998 ( 0.000 0.000 -6.964) 6.964 1.065 ( 0.000 0.000 2.340) 2.340 1.068 ( 0.000 0.000 9.372) 9.372 1.120 ( 0.000 0.000 3.439) 3.439 1.132 ( 0.000 0.000 0.346) 0.346 1.148 ( 0.000 0.000 -5.659) 5.659 1.244 ( 0.000 0.000 2.771) 2.771 1.318 ( 0.000 0.000 -2.731) 2.731 1.325 ( 0.000 0.000 -8.741) 8.741 1.357 ( 0.000 0.000 0.678) 0.678 1.370 ( 0.000 0.000 3.001) 3.001 1.406 ( 0.000 0.000 -3.754) 3.754 1.423 ( 0.000 0.000 4.866) 4.866 1.434 ( 0.000 0.000 3.164) 3.164 1.446 ( 0.000 0.000 -7.288) 7.288 1.520 ( 0.000 0.000 -3.256) 3.256 1.524 ( 0.000 0.000 -3.586) 3.586 1.557 ( 0.000 0.000 1.753) 1.753 1.583 ( 0.000 0.000 3.950) 3.950 1.625 ( 0.000 0.000 -6.004) 6.004 1.668 ( 0.000 0.000 -5.059) 5.059 1.706 ( 0.000 0.000 4.097) 4.097 1.706 ( 0.000 0.000 0.954) 0.954 1.752 ( 0.000 0.000 -2.576) 2.576 1.779 ( 0.000 0.000 -2.922) 2.922 1.818 ( 0.000 0.000 4.283) 4.283 1.886 ( 0.000 0.000 2.679) 2.679 1.909 ( 0.000 0.000 -2.908) 2.908 1.936 ( 0.000 0.000 -3.062) 3.062 1.938 ( 0.000 0.000 1.664) 1.664 1.948 ( 0.000 0.000 3.894) 3.894 1.985 ( 0.000 0.000 -4.820) 4.820 2.030 ( 0.000 0.000 -2.964) 2.964 2.033 ( 0.000 0.000 0.693) 0.693 2.093 ( 0.000 0.000 -1.763) 1.763 2.112 ( 0.000 0.000 1.778) 1.778 2.137 ( 0.000 0.000 0.447) 0.447 2.148 ( 0.000 0.000 -4.585) 4.585 2.156 ( 0.000 0.000 -0.793) 0.793 2.240 ( 0.000 0.000 -0.104) 0.104 2.278 ( 0.000 0.000 -2.199) 2.199 2.285 ( 0.000 0.000 4.354) 4.354 2.307 ( 0.000 0.000 1.109) 1.109 2.335 ( 0.000 0.000 1.271) 1.271 2.382 ( 0.000 0.000 -1.245) 1.245 2.401 ( 0.000 0.000 -0.447) 0.447 2.408 ( 0.000 0.000 -1.340) 1.340 2.463 ( 0.000 0.000 1.481) 1.481 2.483 ( 0.000 0.000 -1.396) 1.396 2.494 ( 0.000 0.000 -1.559) 1.559 2.535 ( 0.000 0.000 -4.707) 4.707 2.560 ( 0.000 0.000 5.155) 5.155 2.587 ( 0.000 0.000 2.066) 2.066 2.661 ( 0.000 0.000 3.821) 3.821 2.690 ( 0.000 0.000 4.291) 4.291 2.699 ( 0.000 0.000 -0.860) 0.860 2.720 ( 0.000 0.000 2.395) 2.395 2.743 ( 0.000 0.000 1.119) 1.119 2.784 ( 0.000 0.000 0.125) 0.125 2.799 ( 0.000 0.000 -2.347) 2.347 2.813 ( 0.000 0.000 -5.383) 5.383 2.877 ( 0.000 0.000 -1.171) 1.171 2.880 ( 0.000 0.000 -1.793) 1.793 2.881 ( 0.000 0.000 -0.178) 0.178 2.919 ( 0.000 0.000 -3.285) 3.285 3.036 ( 0.000 0.000 3.822) 3.822 3.041 ( 0.000 0.000 3.216) 3.216 3.059 ( 0.000 0.000 2.189) 2.189 3.101 ( 0.000 0.000 -1.379) 1.379 3.155 ( 0.000 0.000 -1.131) 1.131 3.165 ( 0.000 0.000 -2.786) 2.786 3.245 ( 0.000 0.000 1.684) 1.684 3.303 ( 0.000 0.000 -3.689) 3.689 3.351 ( 0.000 0.000 0.761) 0.761 3.361 ( 0.000 0.000 -0.378) 0.378 3.490 ( 0.000 0.000 3.886) 3.886 3.543 ( 0.000 0.000 -1.468) 1.468 3.643 ( 0.000 0.000 1.692) 1.692 3.662 ( 0.000 0.000 0.688) 0.688 3.665 ( 0.000 0.000 0.328) 0.328 3.675 ( 0.000 0.000 -1.123) 1.123 4.724 ( 0.000 0.000 1.340) 1.340 4.754 ( 0.000 0.000 -1.636) 1.636 4.763 ( 0.000 0.000 0.221) 0.221 4.771 ( 0.000 0.000 -0.542) 0.542 5.707 ( 0.000 0.000 0.642) 0.642 5.729 ( 0.000 0.000 -1.454) 1.454 5.732 ( 0.000 0.000 0.588) 0.588 5.749 ( 0.000 0.000 -1.004) 1.004 6.121 ( 0.000 0.000 1.407) 1.407 6.124 ( 0.000 0.000 1.917) 1.917 6.139 ( 0.000 0.000 -0.392) 0.392 6.161 ( 0.000 0.000 -1.714) 1.714 6.594 ( 0.000 0.000 2.342) 2.342 6.645 ( 0.000 0.000 -2.751) 2.751 6.660 ( 0.000 0.000 0.909) 0.909 6.662 ( 0.000 0.000 0.488) 0.488 6.717 ( 0.000 0.000 -0.360) 0.360 6.741 ( 0.000 0.000 -2.426) 2.426 6.753 ( 0.000 0.000 0.527) 0.527 6.766 ( 0.000 0.000 -0.617) 0.617 7.921 ( 0.000 0.000 0.086) 0.086 7.928 ( 0.000 0.000 -0.503) 0.503 7.933 ( 0.000 0.000 -0.124) 0.124 7.935 ( 0.000 0.000 -0.360) 0.360 ======================= Grid point 71 (26/36) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.287 0.000 14.761) 14.764 0.786 ( 1.839 0.000 12.950) 13.080 0.915 ( -4.737 0.000 -4.191) 6.325 0.923 ( -7.546 0.000 -1.331) 7.662 1.043 ( -2.302 0.000 -0.667) 2.397 1.053 ( -3.469 0.000 1.636) 3.835 1.121 ( -2.671 0.000 -6.037) 6.602 1.143 ( -1.529 0.000 -2.169) 2.653 1.188 ( 9.576 0.000 11.974) 15.332 1.243 ( 1.522 0.000 1.504) 2.140 1.290 ( 0.565 0.000 -0.345) 0.662 1.330 ( 1.660 0.000 -1.661) 2.348 1.393 ( -1.087 0.000 1.789) 2.094 1.393 ( 1.455 0.000 -0.700) 1.614 1.411 ( 1.388 0.000 1.637) 2.146 1.412 ( -0.335 0.000 -1.019) 1.072 1.471 ( 0.371 0.000 -4.250) 4.266 1.472 ( 1.597 0.000 2.320) 2.816 1.507 ( 0.151 0.000 -2.036) 2.042 1.535 ( 1.654 0.000 -0.222) 1.669 1.566 ( 0.122 0.000 1.420) 1.425 1.579 ( 1.443 0.000 -0.735) 1.619 1.634 ( 0.676 0.000 -4.457) 4.508 1.655 ( -1.451 0.000 -4.317) 4.555 1.716 ( 1.546 0.000 2.870) 3.260 1.740 ( 1.318 0.000 0.147) 1.326 1.768 ( 2.556 0.000 -1.522) 2.975 1.828 ( 2.678 0.000 -2.652) 3.769 1.850 ( 1.009 0.000 2.491) 2.688 1.886 ( -1.014 0.000 1.742) 2.015 1.891 ( -0.371 0.000 0.801) 0.883 1.914 ( -0.533 0.000 1.602) 1.688 1.944 ( -0.047 0.000 -0.409) 0.412 1.964 ( 0.791 0.000 0.601) 0.994 1.983 ( 2.923 0.000 -3.532) 4.584 2.020 ( -0.530 0.000 -1.408) 1.505 2.046 ( -0.586 0.000 -0.087) 0.593 2.081 ( 0.690 0.000 -3.995) 4.054 2.105 ( -2.660 0.000 0.821) 2.784 2.127 ( -0.039 0.000 1.205) 1.206 2.134 ( -2.515 0.000 -1.774) 3.077 2.166 ( 1.440 0.000 -1.969) 2.439 2.229 ( -4.798 0.000 2.685) 5.498 2.230 ( 0.808 0.000 2.736) 2.853 2.273 ( -3.073 0.000 0.927) 3.209 2.315 ( 2.628 0.000 -2.520) 3.641 2.342 ( 0.177 0.000 2.130) 2.137 2.385 ( -1.366 0.000 -2.672) 3.001 2.397 ( -0.378 0.000 -0.803) 0.887 2.418 ( 1.339 0.000 -3.037) 3.319 2.451 ( -2.181 0.000 1.250) 2.514 2.458 ( 0.298 0.000 1.169) 1.206 2.470 ( -1.465 0.000 -1.408) 2.032 2.494 ( -3.676 0.000 2.241) 4.305 2.526 ( -1.073 0.000 -4.327) 4.458 2.586 ( -2.487 0.000 -4.243) 4.918 2.648 ( -0.958 0.000 2.324) 2.514 2.679 ( -1.197 0.000 3.329) 3.538 2.695 ( -0.467 0.000 -1.703) 1.766 2.719 ( -0.604 0.000 0.722) 0.941 2.779 ( 3.485 0.000 3.875) 5.212 2.789 ( 0.587 0.000 1.039) 1.193 2.804 ( 0.850 0.000 -1.159) 1.438 2.813 ( 0.620 0.000 0.501) 0.797 2.887 ( 1.305 0.000 0.013) 1.306 2.897 ( -1.332 0.000 -1.235) 1.817 2.914 ( 2.153 0.000 -2.130) 3.029 2.921 ( 2.147 0.000 -2.455) 3.261 3.040 ( 0.489 0.000 2.093) 2.149 3.041 ( 0.053 0.000 2.756) 2.757 3.066 ( 0.716 0.000 1.262) 1.451 3.107 ( -0.933 0.000 -3.258) 3.389 3.174 ( 3.324 0.000 1.494) 3.644 3.218 ( 3.566 0.000 -2.313) 4.250 3.245 ( -0.097 0.000 0.855) 0.861 3.288 ( -1.388 0.000 -3.053) 3.353 3.358 ( 1.099 0.000 1.384) 1.767 3.377 ( 1.839 0.000 -0.577) 1.927 3.469 ( -2.349 0.000 3.647) 4.338 3.514 ( -3.076 0.000 -0.769) 3.171 3.640 ( -0.177 0.000 1.501) 1.511 3.652 ( -0.655 0.000 1.205) 1.371 3.668 ( 0.055 0.000 -0.358) 0.362 3.670 ( -0.312 0.000 -1.179) 1.219 4.727 ( 0.280 0.000 1.416) 1.443 4.752 ( -0.924 0.000 0.868) 1.268 4.757 ( 0.259 0.000 -1.576) 1.597 4.769 ( -0.235 0.000 -0.868) 0.900 5.710 ( 0.252 0.000 0.708) 0.752 5.726 ( -0.505 0.000 0.783) 0.932 5.732 ( 0.341 0.000 -1.490) 1.528 5.747 ( -0.216 0.000 -1.291) 1.309 6.121 ( 0.048 0.000 1.518) 1.519 6.123 ( -0.041 0.000 1.876) 1.876 6.143 ( 0.380 0.000 -0.618) 0.725 6.159 ( -0.254 0.000 -1.576) 1.597 6.603 ( 0.950 0.000 2.083) 2.289 6.647 ( -0.975 0.000 1.200) 1.546 6.650 ( 0.433 0.000 -2.374) 2.413 6.665 ( -0.072 0.000 -0.250) 0.260 6.720 ( 0.325 0.000 -0.079) 0.335 6.742 ( 0.147 0.000 -2.061) 2.066 6.747 ( -0.650 0.000 0.310) 0.720 6.757 ( -0.722 0.000 -0.456) 0.854 7.923 ( 0.129 0.000 0.103) 0.165 7.929 ( 0.160 0.000 -0.528) 0.551 7.930 ( -0.199 0.000 -0.010) 0.199 7.935 ( -0.053 0.000 -0.464) 0.467 ======================= Grid point 72 (27/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -7.701 0.000 7.219) 10.556 0.753 ( 7.701 0.000 7.219) 10.556 0.839 ( -2.462 0.000 5.231) 5.781 0.839 ( 2.462 0.000 5.231) 5.781 1.014 ( -0.108 0.000 -3.347) 3.349 1.014 ( 0.108 0.000 -3.347) 3.349 1.101 ( -1.268 0.000 -5.210) 5.362 1.101 ( 1.268 0.000 -5.210) 5.362 1.286 ( -0.051 0.000 3.210) 3.211 1.286 ( 0.051 0.000 3.210) 3.211 1.323 ( -3.136 0.000 -0.430) 3.165 1.323 ( 3.136 0.000 -0.430) 3.165 1.398 ( -1.259 0.000 3.034) 3.285 1.398 ( 1.259 0.000 3.034) 3.285 1.422 ( -0.001 0.000 2.426) 2.426 1.422 ( 0.001 0.000 2.426) 2.426 1.472 ( -0.178 0.000 -0.324) 0.369 1.472 ( 0.178 0.000 -0.324) 0.369 1.530 ( -1.629 0.000 -1.921) 2.518 1.530 ( 1.629 0.000 -1.921) 2.518 1.594 ( -0.219 0.000 -0.282) 0.357 1.594 ( 0.219 0.000 -0.282) 0.357 1.640 ( -0.001 0.000 -3.392) 3.392 1.640 ( 0.001 0.000 -3.392) 3.392 1.739 ( -0.054 0.000 3.480) 3.480 1.739 ( 0.054 0.000 3.480) 3.480 1.817 ( -0.280 0.000 1.017) 1.055 1.817 ( 0.280 0.000 1.017) 1.055 1.854 ( -0.289 0.000 -1.684) 1.709 1.854 ( 0.289 0.000 -1.684) 1.709 1.916 ( -0.072 0.000 -2.456) 2.458 1.916 ( 0.072 0.000 -2.456) 2.458 1.971 ( -2.236 0.000 2.204) 3.140 1.971 ( 2.236 0.000 2.204) 3.140 2.001 ( -0.479 0.000 0.908) 1.026 2.001 ( 0.479 0.000 0.908) 1.026 2.077 ( -0.049 0.000 1.457) 1.458 2.077 ( 0.049 0.000 1.457) 1.458 2.105 ( -0.056 0.000 -2.148) 2.148 2.105 ( 0.056 0.000 -2.148) 2.148 2.132 ( -4.796 0.000 -0.838) 4.869 2.132 ( 4.796 0.000 -0.838) 4.869 2.192 ( -3.648 0.000 -3.163) 4.828 2.192 ( 3.648 0.000 -3.163) 4.828 2.300 ( -3.891 0.000 3.190) 5.032 2.300 ( 3.891 0.000 3.190) 5.032 2.355 ( -0.333 0.000 -0.089) 0.344 2.355 ( 0.333 0.000 -0.089) 0.344 2.410 ( -1.609 0.000 -0.631) 1.728 2.410 ( 1.609 0.000 -0.631) 1.728 2.445 ( -0.963 0.000 -0.816) 1.262 2.445 ( 0.963 0.000 -0.816) 1.262 2.468 ( -0.372 0.000 -1.826) 1.863 2.468 ( 0.372 0.000 -1.826) 1.863 2.526 ( -1.779 0.000 -5.314) 5.604 2.526 ( 1.779 0.000 -5.314) 5.604 2.651 ( -1.276 0.000 2.749) 3.031 2.651 ( 1.276 0.000 2.749) 3.031 2.700 ( -0.394 0.000 -1.470) 1.522 2.700 ( 0.394 0.000 -1.470) 1.522 2.801 ( -0.230 0.000 2.278) 2.290 2.801 ( 0.230 0.000 2.278) 2.290 2.824 ( -0.656 0.000 -0.334) 0.736 2.824 ( 0.656 0.000 -0.334) 0.736 2.898 ( -0.795 0.000 1.988) 2.141 2.898 ( 0.795 0.000 1.988) 2.141 2.936 ( -0.101 0.000 -0.953) 0.958 2.936 ( 0.101 0.000 -0.953) 0.958 3.046 ( -0.011 0.000 0.855) 0.855 3.046 ( 0.011 0.000 0.855) 0.855 3.083 ( -1.077 0.000 -1.553) 1.890 3.083 ( 1.077 0.000 -1.553) 1.890 3.228 ( -1.686 0.000 0.802) 1.867 3.228 ( 1.686 0.000 0.802) 1.867 3.265 ( -0.352 0.000 -2.354) 2.380 3.265 ( 0.352 0.000 -2.354) 2.380 3.406 ( -3.652 0.000 2.783) 4.592 3.406 ( 3.652 0.000 2.783) 4.592 3.438 ( -4.178 0.000 -0.352) 4.192 3.438 ( 4.178 0.000 -0.352) 4.192 3.642 ( -0.326 0.000 1.436) 1.473 3.642 ( 0.326 0.000 1.436) 1.473 3.668 ( -0.005 0.000 -0.999) 0.999 3.668 ( 0.005 0.000 -0.999) 0.999 4.736 ( -0.657 0.000 1.414) 1.559 4.736 ( 0.657 0.000 1.414) 1.559 4.763 ( -0.131 0.000 -1.319) 1.325 4.763 ( 0.131 0.000 -1.319) 1.325 5.717 ( -0.367 0.000 0.828) 0.906 5.717 ( 0.367 0.000 0.828) 0.906 5.740 ( -0.344 0.000 -1.503) 1.542 5.740 ( 0.344 0.000 -1.503) 1.542 6.122 ( -0.003 0.000 1.727) 1.727 6.122 ( 0.003 0.000 1.727) 1.727 6.152 ( -0.116 0.000 -1.126) 1.132 6.152 ( 0.116 0.000 -1.126) 1.132 6.625 ( -1.249 0.000 1.604) 2.033 6.625 ( 1.249 0.000 1.604) 2.033 6.659 ( -0.424 0.000 -1.439) 1.500 6.659 ( 0.424 0.000 -1.439) 1.500 6.731 ( -0.463 0.000 0.277) 0.539 6.731 ( 0.463 0.000 0.277) 0.539 6.747 ( -0.069 0.000 -1.167) 1.169 6.747 ( 0.069 0.000 -1.167) 1.169 7.926 ( -0.200 0.000 0.092) 0.220 7.926 ( 0.200 0.000 0.092) 0.220 7.933 ( -0.135 0.000 -0.539) 0.555 7.933 ( 0.135 0.000 -0.539) 0.555 ======================= Grid point 75 (28/36) ======================= q-point: ( 0.00 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 -7.053 17.312) 18.694 0.739 ( 0.000 2.964 14.544) 14.843 0.962 ( 0.000 -4.525 -11.357) 12.225 0.991 ( 0.000 0.597 -5.996) 6.026 1.042 ( 0.000 1.796 -0.231) 1.811 1.085 ( 0.000 -0.803 -3.492) 3.583 1.139 ( 0.000 0.165 4.816) 4.819 1.181 ( 0.000 1.820 0.279) 1.841 1.182 ( 0.000 3.545 3.390) 4.905 1.264 ( 0.000 -2.991 -5.317) 6.101 1.282 ( 0.000 3.812 5.841) 6.974 1.314 ( 0.000 -2.449 -0.119) 2.451 1.347 ( 0.000 -2.038 -1.391) 2.468 1.358 ( 0.000 -2.093 -2.438) 3.213 1.361 ( 0.000 0.972 6.078) 6.155 1.421 ( 0.000 1.584 2.752) 3.175 1.450 ( 0.000 -0.315 -5.653) 5.661 1.461 ( 0.000 -0.462 2.674) 2.713 1.505 ( 0.000 -1.407 -2.248) 2.652 1.527 ( 0.000 -0.033 -3.667) 3.667 1.554 ( 0.000 0.369 1.993) 2.027 1.593 ( 0.000 1.742 3.651) 4.045 1.632 ( 0.000 1.581 -4.379) 4.655 1.687 ( 0.000 -0.634 1.718) 1.831 1.703 ( 0.000 1.900 -6.377) 6.654 1.744 ( 0.000 1.668 2.936) 3.377 1.744 ( 0.000 -0.672 -2.959) 3.034 1.775 ( 0.000 -0.945 -2.252) 2.442 1.806 ( 0.000 -1.730 3.403) 3.817 1.871 ( 0.000 0.158 1.286) 1.295 1.882 ( 0.000 -3.022 -0.730) 3.109 1.907 ( 0.000 -1.412 -4.496) 4.713 1.936 ( 0.000 0.375 2.482) 2.510 1.978 ( 0.000 -0.983 -3.010) 3.167 1.980 ( 0.000 1.697 3.086) 3.522 2.022 ( 0.000 -1.379 -1.147) 1.793 2.032 ( 0.000 -1.928 -0.734) 2.063 2.083 ( 0.000 0.076 -2.997) 2.998 2.086 ( 0.000 0.268 3.378) 3.388 2.152 ( 0.000 1.892 -0.477) 1.952 2.171 ( 0.000 0.630 0.033) 0.631 2.178 ( 0.000 1.726 -3.853) 4.222 2.248 ( 0.000 1.559 -1.057) 1.884 2.255 ( 0.000 -0.333 0.865) 0.927 2.322 ( 0.000 1.475 1.537) 2.130 2.344 ( 0.000 2.095 0.457) 2.144 2.347 ( 0.000 1.582 0.942) 1.842 2.355 ( 0.000 0.619 -0.765) 0.984 2.392 ( 0.000 -0.704 0.788) 1.057 2.430 ( 0.000 -0.060 1.629) 1.630 2.469 ( 0.000 0.575 1.004) 1.157 2.474 ( 0.000 -0.872 -1.662) 1.877 2.516 ( 0.000 1.722 -0.754) 1.880 2.539 ( 0.000 0.999 -0.383) 1.070 2.582 ( 0.000 1.721 -0.208) 1.733 2.606 ( 0.000 1.963 1.010) 2.207 2.620 ( 0.000 -3.287 5.463) 6.376 2.678 ( 0.000 -2.227 -0.255) 2.241 2.688 ( 0.000 -0.333 1.286) 1.329 2.726 ( 0.000 -0.981 2.966) 3.124 2.732 ( 0.000 0.881 0.565) 1.046 2.754 ( 0.000 -3.452 -3.664) 5.034 2.799 ( 0.000 1.479 -0.227) 1.497 2.836 ( 0.000 -0.370 -3.787) 3.805 2.853 ( 0.000 -0.603 -2.846) 2.909 2.853 ( 0.000 -0.062 -3.130) 3.131 2.933 ( 0.000 1.510 0.145) 1.517 2.948 ( 0.000 1.664 -0.764) 1.831 2.998 ( 0.000 -1.774 4.115) 4.481 3.039 ( 0.000 0.060 1.127) 1.128 3.074 ( 0.000 0.317 0.966) 1.016 3.098 ( 0.000 -0.535 -1.690) 1.772 3.150 ( 0.000 -0.238 -1.068) 1.094 3.152 ( 0.000 -0.909 -2.543) 2.700 3.267 ( 0.000 1.966 2.310) 3.034 3.322 ( 0.000 1.534 -2.480) 2.916 3.358 ( 0.000 0.639 0.493) 0.807 3.361 ( 0.000 0.017 -0.230) 0.231 3.467 ( 0.000 -2.371 3.430) 4.170 3.508 ( 0.000 -3.533 -0.561) 3.577 3.626 ( 0.000 -1.395 0.976) 1.702 3.637 ( 0.000 -1.739 -0.043) 1.740 3.671 ( 0.000 0.242 0.509) 0.564 3.683 ( 0.000 0.102 -0.535) 0.544 4.715 ( 0.000 -0.830 0.674) 1.070 4.727 ( 0.000 -1.785 -0.482) 1.849 4.767 ( 0.000 0.265 0.475) 0.544 4.783 ( 0.000 0.370 -1.063) 1.125 5.718 ( 0.000 1.128 0.682) 1.318 5.731 ( 0.000 0.626 -0.008) 0.626 5.752 ( 0.000 1.452 -1.147) 1.850 5.757 ( 0.000 0.752 -0.939) 1.203 6.115 ( 0.000 -0.556 1.178) 1.303 6.118 ( 0.000 -0.297 0.950) 0.995 6.153 ( 0.000 0.990 0.151) 1.001 6.166 ( 0.000 0.465 -1.171) 1.259 6.597 ( 0.000 0.379 2.099) 2.133 6.641 ( 0.000 -0.447 -2.010) 2.059 6.660 ( 0.000 0.018 0.641) 0.641 6.663 ( 0.000 0.035 0.427) 0.428 6.716 ( 0.000 -0.085 0.018) 0.087 6.737 ( 0.000 -0.336 -1.926) 1.955 6.749 ( 0.000 -0.388 0.245) 0.459 6.763 ( 0.000 -0.390 -0.979) 1.054 7.920 ( 0.000 -0.138 -0.010) 0.138 7.925 ( 0.000 -0.250 -0.461) 0.525 7.933 ( 0.000 0.024 -0.154) 0.156 7.935 ( 0.000 -0.020 -0.324) 0.325 ======================= Grid point 76 (29/36) ======================= q-point: ( 0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 1.329 -2.475 13.830) 14.112 0.832 ( 4.904 2.648 10.809) 12.161 0.885 ( -4.189 -2.376 -8.102) 9.425 0.918 ( -8.267 0.853 -0.733) 8.343 1.009 ( -1.917 -1.824 -1.610) 3.097 1.098 ( -2.784 3.132 1.288) 4.384 1.126 ( 0.596 0.857 -6.167) 6.255 1.170 ( -0.170 1.753 -0.313) 1.789 1.219 ( 2.881 -1.251 4.275) 5.305 1.243 ( -1.088 0.054 1.532) 1.880 1.276 ( -0.924 -0.505 -1.083) 1.510 1.309 ( 1.062 -1.861 -2.043) 2.960 1.339 ( 1.458 -2.449 -0.355) 2.872 1.386 ( -0.480 -2.863 -1.034) 3.081 1.402 ( 1.747 1.126 4.483) 4.941 1.418 ( -0.032 -0.405 0.089) 0.416 1.445 ( 0.545 -0.756 0.244) 0.964 1.473 ( -0.055 -0.651 0.592) 0.882 1.505 ( 0.044 -0.178 -0.695) 0.719 1.524 ( 0.267 -1.474 -2.114) 2.591 1.562 ( 2.435 0.755 1.650) 3.037 1.606 ( 0.790 1.626 0.582) 1.899 1.629 ( -0.145 1.210 -2.481) 2.764 1.680 ( -0.888 0.605 -2.756) 2.958 1.706 ( 0.660 -0.283 0.751) 1.039 1.751 ( 1.425 -0.412 -1.539) 2.137 1.781 ( 0.982 0.284 0.867) 1.340 1.808 ( 3.183 -0.614 -1.037) 3.404 1.855 ( 1.532 -0.712 0.182) 1.699 1.871 ( 2.441 1.488 0.928) 3.006 1.904 ( 0.287 0.208 1.052) 1.110 1.935 ( 2.278 0.353 1.738) 2.887 1.948 ( 0.889 -1.354 0.637) 1.741 1.976 ( 0.680 1.456 -0.065) 1.608 1.988 ( 1.933 0.543 -0.595) 2.094 2.003 ( -0.888 -0.423 -0.754) 1.239 2.027 ( -0.401 -2.486 -0.372) 2.545 2.062 ( -1.654 -0.219 0.627) 1.783 2.087 ( -0.476 -0.399 -3.193) 3.253 2.107 ( -2.703 0.682 -1.499) 3.166 2.170 ( -0.503 0.178 0.335) 0.630 2.199 ( -0.890 1.323 -1.262) 2.033 2.222 ( -0.179 1.395 1.323) 1.931 2.258 ( -3.544 1.456 2.374) 4.508 2.286 ( -2.275 1.515 0.501) 2.779 2.306 ( -0.534 -0.932 -0.267) 1.107 2.343 ( -0.795 -0.687 -1.271) 1.649 2.360 ( 0.351 1.548 1.067) 1.913 2.411 ( 1.604 -0.387 -1.425) 2.180 2.423 ( -0.539 -0.061 -0.069) 0.547 2.451 ( -1.323 -0.935 1.535) 2.232 2.472 ( -0.981 1.719 -1.492) 2.479 2.480 ( -1.171 0.746 0.060) 1.390 2.508 ( -3.042 2.469 -0.420) 3.940 2.556 ( -0.859 2.339 -3.751) 4.503 2.589 ( -3.316 0.342 -3.636) 4.933 2.635 ( 0.901 -0.701 2.768) 2.994 2.665 ( -1.057 -1.290 1.089) 1.991 2.687 ( -0.034 -0.545 0.590) 0.803 2.719 ( -0.157 -0.231 0.001) 0.279 2.763 ( 2.501 -1.354 2.145) 3.562 2.777 ( 1.924 -0.551 1.835) 2.715 2.820 ( 1.313 0.625 0.959) 1.741 2.833 ( 0.556 1.620 0.136) 1.718 2.865 ( 2.123 -1.209 -3.171) 4.003 2.903 ( 1.836 0.172 -2.440) 3.058 2.935 ( -0.439 0.666 -0.140) 0.810 2.946 ( -0.801 2.834 -1.197) 3.179 2.990 ( 1.556 -3.150 2.217) 4.155 3.038 ( 0.050 -1.112 0.580) 1.255 3.074 ( -0.401 -0.119 0.303) 0.516 3.091 ( -1.260 -1.543 -3.328) 3.879 3.168 ( 2.721 -0.989 1.134) 3.109 3.197 ( 2.778 -1.061 -1.549) 3.353 3.265 ( -0.377 1.610 1.483) 2.221 3.307 ( -1.065 1.576 -2.131) 2.856 3.360 ( 0.875 0.239 1.336) 1.615 3.379 ( 1.612 0.206 -0.524) 1.708 3.449 ( -1.942 -1.952 3.130) 4.169 3.485 ( -2.363 -2.829 -0.282) 3.697 3.629 ( 0.371 -0.980 1.000) 1.449 3.639 ( 0.202 -1.132 0.295) 1.187 3.664 ( -0.547 -0.143 0.107) 0.575 3.676 ( -0.602 0.062 -0.777) 0.985 4.720 ( 0.525 -0.626 0.880) 1.201 4.731 ( 0.378 -1.388 0.008) 1.439 4.760 ( -0.645 0.072 0.089) 0.655 4.775 ( -0.699 0.147 -1.149) 1.353 5.721 ( 0.211 1.099 0.731) 1.337 5.732 ( -0.009 0.743 0.378) 0.834 5.748 ( -0.219 1.251 -1.184) 1.736 5.756 ( -0.141 0.864 -1.309) 1.575 6.111 ( -0.152 -0.528 1.371) 1.477 6.126 ( 0.589 -0.268 0.633) 0.905 6.148 ( -0.459 0.609 0.243) 0.800 6.168 ( 0.107 0.730 -1.127) 1.348 6.607 ( 0.963 0.384 1.884) 2.150 6.645 ( 0.424 -0.374 -1.424) 1.532 6.650 ( -0.775 0.251 0.836) 1.167 6.666 ( -0.019 0.009 -0.312) 0.313 6.716 ( 0.036 -0.344 0.003) 0.346 6.732 ( -0.403 -0.655 -1.538) 1.719 6.744 ( -0.444 -0.278 0.329) 0.619 6.760 ( -0.228 -0.067 -1.083) 1.109 7.922 ( 0.153 -0.108 0.018) 0.189 7.926 ( 0.114 -0.231 -0.369) 0.450 7.931 ( -0.157 0.014 -0.173) 0.234 7.934 ( -0.087 -0.072 -0.421) 0.435 ======================= Grid point 77 (30/36) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.000 -1.204 6.766) 6.873 0.727 ( 0.000 0.430 6.360) 6.374 0.866 ( 0.000 0.673 -4.057) 4.112 0.873 ( 0.000 0.917 -4.046) 4.149 1.013 ( 0.000 2.443 4.914) 5.488 1.022 ( -0.000 1.938 3.711) 4.187 1.152 ( 0.000 2.887 -4.748) 5.557 1.152 ( -0.000 3.409 -4.556) 5.690 1.253 ( 0.000 -2.053 3.408) 3.979 1.255 ( 0.000 -3.374 0.966) 3.509 1.278 ( -0.000 -3.757 -1.149) 3.929 1.296 ( 0.000 -2.255 -0.423) 2.295 1.357 ( 0.000 -2.601 -1.130) 2.836 1.369 ( 0.000 -0.914 2.519) 2.680 1.394 ( 0.000 -4.525 -3.234) 5.562 1.439 ( 0.000 -2.614 -2.079) 3.340 1.475 ( 0.000 -0.044 0.995) 0.996 1.481 ( 0.000 1.721 2.644) 3.155 1.491 ( -0.000 -1.804 -0.642) 1.915 1.524 ( 0.000 0.779 -1.229) 1.454 1.594 ( 0.000 0.601 1.329) 1.458 1.623 ( 0.000 1.140 -0.551) 1.266 1.641 ( 0.000 1.672 0.045) 1.673 1.660 ( 0.000 0.011 -2.535) 2.535 1.726 ( 0.000 -0.214 3.642) 3.648 1.749 ( 0.000 0.454 3.292) 3.324 1.804 ( -0.000 -2.206 -1.683) 2.775 1.807 ( 0.000 -0.040 -2.551) 2.551 1.897 ( 0.000 2.205 2.324) 3.204 1.903 ( -0.000 2.084 0.975) 2.301 1.907 ( 0.000 1.969 0.956) 2.189 1.932 ( 0.000 0.703 0.702) 0.993 1.972 ( -0.000 0.367 0.320) 0.487 1.983 ( 0.000 -0.249 3.427) 3.436 2.004 ( 0.000 0.739 0.185) 0.762 2.007 ( 0.000 0.226 -0.172) 0.284 2.027 ( 0.000 -1.066 -0.014) 1.066 2.057 ( 0.000 -0.848 -2.992) 3.110 2.083 ( 0.000 -1.229 1.946) 2.302 2.107 ( 0.000 -0.644 1.122) 1.294 2.146 ( 0.000 1.172 -1.175) 1.660 2.159 ( 0.000 0.443 -0.894) 0.998 2.203 ( 0.000 0.573 -3.080) 3.133 2.208 ( -0.000 1.065 -2.376) 2.604 2.277 ( 0.000 -1.153 -1.065) 1.569 2.313 ( 0.000 -1.898 -0.859) 2.084 2.328 ( 0.000 1.346 3.720) 3.956 2.375 ( 0.000 -1.094 1.744) 2.059 2.386 ( -0.000 1.673 -0.550) 1.761 2.422 ( 0.000 1.222 0.346) 1.270 2.453 ( -0.000 0.172 -1.463) 1.473 2.456 ( 0.000 -0.136 -0.374) 0.399 2.482 ( 0.000 1.682 -0.991) 1.952 2.501 ( -0.000 2.487 -2.875) 3.802 2.519 ( 0.000 0.993 -4.889) 4.989 2.550 ( 0.000 1.378 -4.667) 4.866 2.646 ( 0.000 -0.390 3.593) 3.614 2.651 ( 0.000 0.569 1.506) 1.610 2.689 ( 0.000 -0.300 -1.538) 1.567 2.711 ( 0.000 -0.126 -1.798) 1.802 2.794 ( 0.000 -0.279 2.459) 2.474 2.799 ( -0.000 -0.604 3.906) 3.952 2.840 ( 0.000 0.699 0.617) 0.932 2.840 ( -0.000 1.651 0.293) 1.677 2.896 ( -0.000 -0.205 1.428) 1.443 2.898 ( 0.000 -0.268 0.996) 1.032 2.934 ( 0.000 -0.791 -0.961) 1.245 2.942 ( 0.000 1.914 -2.490) 3.140 3.020 ( 0.000 -1.644 -0.181) 1.654 3.049 ( 0.000 -1.088 -0.009) 1.088 3.057 ( 0.000 -2.508 -2.701) 3.686 3.072 ( 0.000 -1.312 -1.422) 1.935 3.203 ( 0.000 -2.607 1.100) 2.830 3.234 ( 0.000 -1.155 -1.881) 2.208 3.249 ( -0.000 1.843 2.152) 2.833 3.297 ( 0.000 1.422 -1.987) 2.443 3.394 ( -0.000 -0.686 2.054) 2.166 3.403 ( 0.000 -0.691 2.784) 2.868 3.418 ( 0.000 -1.329 -0.236) 1.350 3.435 ( -0.000 -0.708 -0.463) 0.846 3.637 ( 0.000 -0.412 1.208) 1.276 3.640 ( -0.000 -0.331 1.321) 1.362 3.658 ( 0.000 -0.666 -0.877) 1.101 3.668 ( 0.000 -0.298 -1.218) 1.254 4.730 ( 0.000 -0.509 1.116) 1.227 4.734 ( 0.000 -0.249 1.567) 1.586 4.752 ( 0.000 -0.684 -1.132) 1.323 4.766 ( 0.000 -0.190 -1.544) 1.555 5.724 ( -0.000 0.948 0.801) 1.241 5.730 ( 0.000 1.144 0.809) 1.401 5.747 ( -0.000 0.832 -1.473) 1.692 5.753 ( 0.000 1.031 -1.502) 1.822 6.110 ( 0.000 -0.550 1.479) 1.578 6.137 ( -0.000 -0.702 -1.170) 1.365 6.138 ( 0.000 0.851 1.911) 2.092 6.169 ( 0.000 0.892 -1.082) 1.403 6.629 ( 0.000 0.250 1.444) 1.466 6.629 ( -0.000 0.523 1.539) 1.626 6.655 ( 0.000 -0.327 -0.837) 0.899 6.661 ( 0.000 0.074 -1.393) 1.395 6.716 ( 0.000 -0.778 0.025) 0.779 6.729 ( 0.000 -0.851 -1.266) 1.525 6.738 ( 0.000 0.065 0.514) 0.518 6.757 ( 0.000 0.091 -1.193) 1.196 7.925 ( 0.000 -0.099 0.029) 0.103 7.926 ( 0.000 -0.035 0.072) 0.080 7.930 ( 0.000 -0.183 -0.507) 0.539 7.932 ( 0.000 -0.091 -0.532) 0.540 ======================= Grid point 80 (31/36) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 0.000 4.014 8.375) 9.287 0.813 ( 0.000 3.865 7.032) 8.024 0.869 ( 0.000 -3.651 -9.406) 10.090 0.995 ( 0.000 -1.329 -1.744) 2.192 1.075 ( 0.000 1.789 -2.483) 3.060 1.091 ( 0.000 -0.762 -3.861) 3.935 1.104 ( 0.000 -2.398 1.026) 2.609 1.171 ( 0.000 -1.988 -3.021) 3.616 1.205 ( 0.000 0.001 -1.561) 1.561 1.209 ( 0.000 -2.908 -0.939) 3.056 1.284 ( 0.000 -1.065 1.638) 1.954 1.313 ( 0.000 -0.025 -0.628) 0.628 1.318 ( 0.000 1.399 1.056) 1.753 1.328 ( 0.000 -1.124 -0.771) 1.363 1.414 ( 0.000 1.526 1.315) 2.014 1.437 ( 0.000 0.666 2.074) 2.178 1.443 ( 0.000 -1.985 -1.392) 2.424 1.489 ( 0.000 1.052 -2.380) 2.602 1.498 ( 0.000 4.869 2.504) 5.475 1.532 ( 0.000 0.670 -3.127) 3.198 1.574 ( 0.000 0.614 3.631) 3.682 1.635 ( 0.000 2.319 1.377) 2.697 1.636 ( 0.000 -2.332 -2.684) 3.556 1.693 ( 0.000 1.764 3.420) 3.848 1.694 ( 0.000 -1.913 -0.850) 2.093 1.733 ( 0.000 -0.695 -2.878) 2.960 1.743 ( 0.000 -1.044 -0.356) 1.103 1.760 ( 0.000 -0.370 -1.996) 2.030 1.791 ( 0.000 0.474 2.621) 2.663 1.845 ( 0.000 -1.358 -1.500) 2.023 1.871 ( 0.000 -1.965 -1.025) 2.216 1.874 ( 0.000 -0.541 0.609) 0.815 1.932 ( 0.000 -1.331 0.213) 1.348 1.939 ( 0.000 -2.071 -1.656) 2.651 1.990 ( 0.000 -0.701 -0.073) 0.705 2.011 ( 0.000 -0.565 -1.133) 1.266 2.014 ( 0.000 2.016 2.129) 2.932 2.091 ( 0.000 0.028 -2.431) 2.431 2.123 ( 0.000 2.852 5.083) 5.829 2.165 ( 0.000 0.254 -1.101) 1.130 2.178 ( 0.000 0.492 1.181) 1.280 2.231 ( 0.000 2.306 -0.905) 2.477 2.265 ( 0.000 1.041 2.496) 2.704 2.274 ( 0.000 1.008 -0.625) 1.186 2.335 ( 0.000 0.564 -0.608) 0.829 2.347 ( 0.000 -1.398 2.336) 2.722 2.374 ( 0.000 0.822 2.694) 2.816 2.379 ( 0.000 -1.245 3.713) 3.916 2.416 ( 0.000 1.870 -0.378) 1.908 2.423 ( 0.000 3.180 0.786) 3.276 2.469 ( 0.000 0.035 0.393) 0.395 2.476 ( 0.000 0.932 -1.819) 2.044 2.544 ( 0.000 -0.875 -0.003) 0.875 2.555 ( 0.000 2.015 2.378) 3.117 2.580 ( 0.000 1.247 0.046) 1.247 2.603 ( 0.000 -3.909 -3.968) 5.570 2.637 ( 0.000 1.612 0.752) 1.779 2.660 ( 0.000 1.280 -0.339) 1.324 2.669 ( 0.000 -1.243 0.606) 1.382 2.698 ( 0.000 -1.737 -1.882) 2.562 2.716 ( 0.000 0.264 2.182) 2.198 2.739 ( 0.000 -0.452 0.160) 0.479 2.799 ( 0.000 -1.973 -2.904) 3.511 2.823 ( 0.000 0.617 -1.069) 1.234 2.846 ( 0.000 -0.701 -3.093) 3.172 2.861 ( 0.000 -0.556 -3.137) 3.186 2.921 ( 0.000 -0.800 3.479) 3.570 2.962 ( 0.000 -0.238 1.326) 1.347 3.004 ( 0.000 1.434 -0.291) 1.464 3.044 ( 0.000 0.071 -2.971) 2.971 3.072 ( 0.000 -0.115 -0.214) 0.243 3.084 ( 0.000 -0.637 -2.816) 2.887 3.142 ( 0.000 -0.196 -0.564) 0.597 3.151 ( 0.000 0.108 -0.789) 0.797 3.305 ( 0.000 1.926 2.632) 3.262 3.344 ( 0.000 0.480 0.023) 0.481 3.364 ( 0.000 0.306 0.078) 0.316 3.368 ( 0.000 0.308 0.571) 0.649 3.418 ( 0.000 -2.333 1.674) 2.871 3.435 ( 0.000 -3.641 0.041) 3.642 3.603 ( 0.000 -0.930 0.294) 0.975 3.609 ( 0.000 -1.226 -0.308) 1.264 3.672 ( 0.000 -0.052 0.218) 0.224 3.679 ( 0.000 -0.427 -0.317) 0.531 4.701 ( 0.000 -0.600 -0.003) 0.600 4.702 ( 0.000 -0.859 -0.115) 0.867 4.771 ( 0.000 0.180 0.332) 0.378 4.783 ( 0.000 -0.330 -0.715) 0.788 5.743 ( 0.000 1.285 0.509) 1.382 5.747 ( 0.000 0.895 0.058) 0.897 5.771 ( 0.000 0.651 -0.724) 0.973 5.774 ( 0.000 0.771 -1.111) 1.353 6.108 ( 0.000 -0.213 0.775) 0.804 6.111 ( 0.000 -0.325 0.496) 0.593 6.169 ( 0.000 0.657 0.157) 0.676 6.174 ( 0.000 0.320 -0.468) 0.567 6.607 ( 0.000 0.647 1.425) 1.565 6.631 ( 0.000 -0.591 -0.853) 1.038 6.661 ( 0.000 0.090 0.553) 0.560 6.663 ( 0.000 0.014 0.363) 0.363 6.717 ( 0.000 0.224 0.101) 0.246 6.730 ( 0.000 -0.399 -1.124) 1.193 6.742 ( 0.000 -0.293 -0.134) 0.322 6.752 ( 0.000 -0.681 -1.076) 1.274 7.917 ( 0.000 -0.115 -0.179) 0.212 7.920 ( 0.000 -0.243 -0.422) 0.487 7.933 ( 0.000 -0.004 -0.166) 0.166 7.934 ( 0.000 -0.051 -0.262) 0.267 ======================= Grid point 81 (32/36) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 4.105 5.795 5.928) 9.251 0.835 ( 0.066 -1.490 -9.633) 9.748 0.885 ( 2.118 2.120 6.852) 7.479 0.973 ( -6.066 3.730 -1.186) 7.219 0.986 ( -2.959 -0.846 -1.543) 3.443 1.098 ( 3.837 -2.109 -5.016) 6.658 1.139 ( -0.821 -2.779 -0.573) 2.953 1.163 ( -0.100 -0.128 0.100) 0.191 1.196 ( 0.066 -2.204 0.407) 2.242 1.226 ( 0.308 -1.545 -1.936) 2.496 1.254 ( -0.722 -2.034 1.364) 2.554 1.272 ( -3.061 2.097 0.748) 3.785 1.323 ( -0.633 -2.353 -2.957) 3.831 1.347 ( -0.498 0.015 -1.667) 1.740 1.386 ( -3.213 -1.975 0.461) 3.799 1.414 ( -3.395 -1.150 -1.509) 3.889 1.455 ( 0.788 0.776 1.070) 1.539 1.468 ( 1.125 0.637 0.447) 1.368 1.512 ( 2.077 1.553 -0.891) 2.742 1.528 ( 0.355 1.828 -0.663) 1.976 1.583 ( 1.644 1.057 2.162) 2.914 1.641 ( 0.661 1.215 -0.392) 1.438 1.652 ( 0.127 1.333 0.743) 1.531 1.677 ( -0.203 -0.443 0.696) 0.850 1.702 ( -1.080 -0.613 -1.094) 1.656 1.713 ( 0.840 -2.219 -1.491) 2.802 1.774 ( 2.114 -0.213 1.648) 2.689 1.806 ( -0.270 -0.302 -0.795) 0.892 1.847 ( 5.281 -1.285 2.080) 5.820 1.883 ( 2.722 -0.146 0.388) 2.753 1.892 ( 2.206 -2.354 0.417) 3.253 1.912 ( 4.431 -0.072 -0.719) 4.490 1.946 ( 0.968 -0.098 0.339) 1.031 1.966 ( 1.053 -0.961 0.689) 1.583 1.982 ( -0.093 -0.849 -1.035) 1.342 2.007 ( 1.399 0.007 -1.587) 2.115 2.021 ( 1.340 1.831 2.482) 3.363 2.079 ( -0.615 0.785 0.520) 1.125 2.096 ( -2.686 1.391 1.946) 3.597 2.145 ( -3.469 2.536 -0.005) 4.297 2.159 ( -1.217 -0.419 2.192) 2.542 2.204 ( -0.913 -0.299 -1.314) 1.628 2.249 ( -2.008 1.071 -1.154) 2.551 2.276 ( -3.790 -0.048 3.264) 5.002 2.302 ( -1.436 0.913 -1.429) 2.222 2.311 ( -2.172 0.967 1.439) 2.779 2.355 ( -1.518 0.960 -0.536) 1.874 2.382 ( 1.194 -0.973 1.911) 2.454 2.398 ( -0.694 0.375 0.925) 1.215 2.422 ( -0.117 -0.565 -0.212) 0.615 2.444 ( -1.140 1.162 2.292) 2.811 2.486 ( -1.225 1.656 -1.530) 2.566 2.521 ( 0.228 1.986 -0.863) 2.177 2.542 ( -2.210 0.630 -0.859) 2.453 2.583 ( -1.815 0.162 -2.990) 3.501 2.607 ( -0.288 1.466 -2.134) 2.605 2.629 ( 0.659 -0.474 2.470) 2.600 2.651 ( 1.023 -0.199 0.044) 1.043 2.691 ( 1.379 1.620 -0.356) 2.157 2.722 ( 0.577 0.930 -0.542) 1.221 2.736 ( 2.016 -0.997 2.238) 3.173 2.767 ( 2.625 -0.613 1.368) 3.023 2.809 ( 1.745 -1.180 0.130) 2.110 2.843 ( 1.930 -1.323 -2.782) 3.635 2.867 ( 1.931 0.693 -1.341) 2.451 2.897 ( 0.402 -0.442 -2.048) 2.134 2.923 ( 0.902 -2.146 0.798) 2.461 2.951 ( -0.083 -0.511 1.132) 1.245 2.993 ( -0.822 1.438 -1.211) 2.052 3.021 ( -1.897 -0.326 -1.690) 2.561 3.054 ( -1.943 -1.681 -2.455) 3.554 3.064 ( -1.584 -0.720 -2.097) 2.725 3.148 ( 0.788 -0.814 1.649) 2.001 3.180 ( 2.070 -1.064 -1.430) 2.732 3.298 ( -0.739 1.685 2.065) 2.766 3.328 ( -1.171 0.492 -0.389) 1.329 3.366 ( 0.703 0.415 1.296) 1.531 3.382 ( 0.966 -0.038 0.030) 0.967 3.411 ( -0.844 -1.707 1.652) 2.521 3.430 ( -0.572 -2.536 -0.060) 2.600 3.612 ( 0.965 -0.673 0.374) 1.235 3.619 ( 0.939 -0.946 -0.184) 1.345 3.660 ( -0.983 -0.256 0.295) 1.058 3.673 ( -0.708 -0.320 -0.737) 1.070 4.708 ( 0.771 -0.530 0.294) 0.980 4.711 ( 0.921 -0.686 0.086) 1.152 4.761 ( -1.008 0.034 0.079) 1.011 4.772 ( -0.927 -0.351 -0.925) 1.355 5.744 ( 0.139 1.266 0.540) 1.384 5.749 ( 0.205 0.946 0.215) 0.991 5.768 ( -0.293 0.742 -0.814) 1.139 5.773 ( -0.138 0.726 -1.152) 1.369 6.104 ( -0.163 -0.237 1.049) 1.088 6.119 ( 0.543 -0.341 -0.168) 0.663 6.159 ( -0.639 0.495 0.910) 1.217 6.180 ( 0.250 0.461 -0.821) 0.974 6.616 ( 0.902 0.570 1.306) 1.686 6.637 ( 0.589 -0.515 -0.609) 0.991 6.655 ( -0.536 0.304 0.839) 1.041 6.665 ( -0.004 -0.065 -0.013) 0.066 6.712 ( -0.350 0.063 -0.094) 0.368 6.723 ( -0.542 -0.345 -1.144) 1.312 6.739 ( -0.232 -0.207 0.091) 0.324 6.752 ( -0.085 -0.695 -1.025) 1.241 7.920 ( 0.204 -0.090 -0.151) 0.270 7.922 ( 0.187 -0.211 -0.370) 0.466 7.931 ( -0.220 -0.020 -0.178) 0.284 7.933 ( -0.163 -0.098 -0.329) 0.380 ======================= Grid point 82 (33/36) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -0.000 5.096 1.585) 5.336 0.786 ( 0.000 5.356 2.323) 5.839 0.862 ( 0.000 0.072 -7.559) 7.559 0.891 ( -0.000 1.327 -6.567) 6.700 1.050 ( 0.000 0.065 5.076) 5.076 1.069 ( 0.000 1.038 6.726) 6.805 1.158 ( 0.000 -1.762 -0.708) 1.899 1.163 ( -0.000 -1.780 -3.878) 4.267 1.192 ( 0.000 -2.845 -0.187) 2.851 1.232 ( -0.000 -2.632 1.437) 2.999 1.235 ( 0.000 -0.046 -2.897) 2.897 1.259 ( 0.000 -2.676 -1.265) 2.959 1.308 ( -0.000 -0.096 -2.992) 2.993 1.326 ( 0.000 -1.084 -3.774) 3.926 1.352 ( 0.000 -2.605 -0.642) 2.683 1.367 ( 0.000 -2.114 -1.297) 2.480 1.459 ( 0.000 -0.409 0.660) 0.776 1.484 ( 0.000 -0.134 -0.857) 0.867 1.542 ( 0.000 3.754 1.804) 4.165 1.557 ( 0.000 3.039 0.119) 3.042 1.596 ( 0.000 -0.228 0.013) 0.229 1.643 ( -0.000 0.440 1.571) 1.631 1.650 ( 0.000 -0.870 -3.554) 3.659 1.665 ( 0.000 0.752 0.894) 1.169 1.729 ( 0.000 -2.657 0.647) 2.734 1.738 ( 0.000 1.398 3.383) 3.660 1.740 ( -0.000 -3.417 -0.980) 3.554 1.813 ( 0.000 0.398 -2.914) 2.941 1.891 ( 0.000 -1.887 1.688) 2.532 1.908 ( 0.000 -0.978 3.492) 3.626 1.932 ( 0.000 0.002 2.452) 2.452 1.939 ( 0.000 -2.166 -1.338) 2.546 1.989 ( -0.000 -0.194 1.459) 1.471 1.992 ( 0.000 2.461 3.794) 4.522 2.007 ( -0.000 1.292 0.434) 1.363 2.018 ( 0.000 1.325 0.744) 1.519 2.034 ( 0.000 0.812 -0.084) 0.817 2.069 ( 0.000 -0.775 2.506) 2.623 2.082 ( 0.000 2.049 -0.357) 2.080 2.096 ( 0.000 0.528 3.160) 3.204 2.159 ( -0.000 -0.141 -1.354) 1.362 2.174 ( 0.000 1.556 -1.456) 2.131 2.199 ( 0.000 -1.181 0.696) 1.371 2.212 ( 0.000 0.317 -0.879) 0.934 2.273 ( 0.000 1.278 -3.943) 4.145 2.309 ( 0.000 1.349 -2.289) 2.657 2.353 ( 0.000 1.356 3.303) 3.570 2.374 ( 0.000 -0.405 0.841) 0.934 2.408 ( 0.000 0.598 0.723) 0.939 2.421 ( 0.000 -3.179 0.666) 3.248 2.436 ( 0.000 -0.647 0.159) 0.667 2.461 ( 0.000 1.474 -1.913) 2.415 2.513 ( 0.000 1.703 -0.498) 1.774 2.541 ( 0.000 1.698 -0.417) 1.748 2.556 ( 0.000 1.614 -2.940) 3.354 2.581 ( 0.000 1.413 -1.207) 1.858 2.647 ( 0.000 0.698 2.852) 2.936 2.684 ( 0.000 2.038 0.007) 2.038 2.699 ( 0.000 2.708 -1.778) 3.239 2.704 ( 0.000 -0.207 -1.435) 1.450 2.786 ( 0.000 0.137 2.922) 2.926 2.793 ( -0.000 0.082 2.828) 2.829 2.839 ( 0.000 -0.624 3.835) 3.885 2.855 ( 0.000 -0.645 -2.772) 2.846 2.884 ( 0.000 -1.324 -4.185) 4.390 2.905 ( 0.000 0.945 2.483) 2.657 2.913 ( -0.000 -1.531 -1.673) 2.267 2.976 ( -0.000 -0.449 -3.322) 3.352 2.985 ( 0.000 -1.866 -0.216) 1.879 3.005 ( 0.000 -2.662 -2.399) 3.584 3.023 ( 0.000 -0.784 -1.645) 1.823 3.036 ( 0.000 -1.228 -1.826) 2.200 3.158 ( 0.000 -1.638 2.635) 3.103 3.206 ( 0.000 -1.996 -2.009) 2.832 3.286 ( 0.000 1.816 1.953) 2.667 3.314 ( 0.000 0.402 -0.455) 0.607 3.386 ( -0.000 -0.202 1.375) 1.390 3.390 ( 0.000 -0.407 2.002) 2.043 3.398 ( 0.000 -0.785 0.221) 0.816 3.418 ( 0.000 -1.050 -0.660) 1.241 3.630 ( 0.000 -0.226 0.728) 0.762 3.632 ( -0.000 -0.420 1.038) 1.119 3.646 ( 0.000 -0.650 -0.756) 0.997 3.659 ( 0.000 -0.483 -1.344) 1.429 4.720 ( 0.000 -0.433 0.966) 1.058 4.729 ( 0.000 -0.229 1.388) 1.407 4.742 ( 0.000 -0.375 -1.237) 1.293 4.759 ( 0.000 -0.425 -1.554) 1.611 5.746 ( 0.000 1.222 0.576) 1.351 5.752 ( 0.000 1.099 0.639) 1.271 5.763 ( 0.000 0.692 -1.150) 1.342 5.771 ( 0.000 0.743 -1.222) 1.430 6.102 ( 0.000 -0.237 1.175) 1.199 6.126 ( 0.000 -0.446 -1.180) 1.261 6.151 ( 0.000 0.523 1.988) 2.055 6.182 ( 0.000 0.481 -1.002) 1.111 6.632 ( 0.000 0.169 1.048) 1.062 6.643 ( -0.000 0.840 1.223) 1.484 6.647 ( 0.000 -0.549 -0.198) 0.583 6.662 ( 0.000 0.021 -0.571) 0.571 6.708 ( 0.000 -0.056 -0.234) 0.241 6.718 ( 0.000 -0.402 -1.099) 1.170 6.736 ( 0.000 -0.118 0.250) 0.276 6.751 ( 0.000 -0.704 -0.983) 1.209 7.923 ( 0.000 -0.061 -0.088) 0.107 7.925 ( 0.000 -0.026 -0.033) 0.042 7.927 ( 0.000 -0.176 -0.444) 0.478 7.930 ( 0.000 -0.164 -0.461) 0.489 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.000 -7.702 -5.057) 9.214 0.744 ( 0.000 7.702 -5.057) 9.214 0.928 ( 0.000 -5.023 7.017) 8.630 0.928 ( 0.000 5.023 7.017) 8.630 1.065 ( 0.000 -0.380 -2.369) 2.399 1.065 ( 0.000 0.380 -2.369) 2.399 1.129 ( 0.000 -3.137 -4.308) 5.329 1.129 ( 0.000 3.137 -4.308) 5.329 1.193 ( 0.000 -0.624 -3.086) 3.148 1.193 ( 0.000 0.624 -3.086) 3.148 1.289 ( 0.000 -1.432 2.622) 2.987 1.289 ( 0.000 1.432 2.622) 2.987 1.349 ( 0.000 -0.092 -0.552) 0.559 1.349 ( 0.000 0.092 -0.552) 0.559 1.397 ( 0.000 -0.743 -1.790) 1.938 1.397 ( 0.000 0.743 -1.790) 1.938 1.497 ( 0.000 -2.233 -1.099) 2.489 1.497 ( 0.000 2.233 -1.099) 2.489 1.545 ( 0.000 -0.338 0.334) 0.475 1.545 ( 0.000 0.338 0.334) 0.475 1.580 ( 0.000 -2.337 -0.842) 2.484 1.580 ( 0.000 2.337 -0.842) 2.484 1.665 ( 0.000 -1.079 1.319) 1.704 1.665 ( 0.000 1.079 1.319) 1.704 1.726 ( 0.000 -1.356 0.406) 1.415 1.726 ( 0.000 1.356 0.406) 1.415 1.736 ( 0.000 -0.066 -0.592) 0.596 1.736 ( 0.000 0.066 -0.592) 0.596 1.818 ( 0.000 -1.305 -0.224) 1.324 1.818 ( 0.000 1.305 -0.224) 1.324 1.870 ( 0.000 -0.019 -1.101) 1.101 1.870 ( 0.000 0.019 -1.101) 1.101 1.905 ( 0.000 -0.024 -0.101) 0.104 1.905 ( 0.000 0.024 -0.101) 0.104 1.999 ( 0.000 -0.796 -0.230) 0.829 1.999 ( 0.000 0.796 -0.230) 0.829 2.062 ( 0.000 -2.812 1.276) 3.088 2.062 ( 0.000 2.812 1.276) 3.088 2.163 ( 0.000 -0.814 1.124) 1.388 2.163 ( 0.000 0.814 1.124) 1.388 2.209 ( 0.000 -3.121 4.913) 5.820 2.209 ( 0.000 3.121 4.913) 5.820 2.277 ( 0.000 -0.034 2.378) 2.378 2.277 ( 0.000 0.034 2.378) 2.378 2.341 ( 0.000 -0.221 0.709) 0.743 2.341 ( 0.000 0.221 0.709) 0.743 2.384 ( 0.000 -0.015 0.188) 0.189 2.384 ( 0.000 0.015 0.188) 0.189 2.432 ( 0.000 -0.319 -0.234) 0.395 2.432 ( 0.000 0.319 -0.234) 0.395 2.500 ( 0.000 -0.826 -1.436) 1.657 2.500 ( 0.000 0.826 -1.436) 1.657 2.532 ( 0.000 -0.193 -0.110) 0.222 2.532 ( 0.000 0.193 -0.110) 0.222 2.594 ( 0.000 -0.202 0.809) 0.834 2.594 ( 0.000 0.202 0.809) 0.834 2.648 ( 0.000 -0.558 -1.262) 1.379 2.648 ( 0.000 0.558 -1.262) 1.379 2.677 ( 0.000 -2.114 -2.096) 2.977 2.677 ( 0.000 2.114 -2.096) 2.977 2.731 ( 0.000 -0.383 2.872) 2.897 2.731 ( 0.000 0.383 2.872) 2.897 2.801 ( 0.000 -2.246 -1.203) 2.548 2.801 ( 0.000 2.246 -1.203) 2.548 2.842 ( 0.000 -0.908 -2.672) 2.822 2.842 ( 0.000 0.908 -2.672) 2.822 2.937 ( 0.000 -2.044 -0.066) 2.045 2.937 ( 0.000 2.044 -0.066) 2.045 3.033 ( 0.000 -1.258 -0.852) 1.520 3.033 ( 0.000 1.258 -0.852) 1.520 3.075 ( 0.000 -0.314 -2.460) 2.479 3.075 ( 0.000 0.314 -2.460) 2.479 3.146 ( 0.000 -0.451 -0.338) 0.563 3.146 ( 0.000 0.451 -0.338) 0.563 3.334 ( 0.000 -1.227 2.247) 2.560 3.334 ( 0.000 1.227 2.247) 2.560 3.368 ( 0.000 -0.095 0.796) 0.802 3.368 ( 0.000 0.095 0.796) 0.802 3.398 ( 0.000 -0.223 -0.315) 0.386 3.398 ( 0.000 0.223 -0.315) 0.386 3.595 ( 0.000 -0.155 -0.199) 0.252 3.595 ( 0.000 0.155 -0.199) 0.252 3.672 ( 0.000 -0.134 -0.085) 0.159 3.672 ( 0.000 0.134 -0.085) 0.159 4.695 ( 0.000 -0.015 -0.165) 0.166 4.695 ( 0.000 0.015 -0.165) 0.166 4.776 ( 0.000 -0.337 -0.180) 0.382 4.776 ( 0.000 0.337 -0.180) 0.382 5.756 ( 0.000 -0.051 0.069) 0.086 5.756 ( 0.000 0.051 0.069) 0.086 5.779 ( 0.000 -0.199 -0.603) 0.635 5.779 ( 0.000 0.199 -0.603) 0.635 6.107 ( 0.000 -0.079 0.491) 0.498 6.107 ( 0.000 0.079 0.491) 0.498 6.176 ( 0.000 -0.067 -0.044) 0.080 6.176 ( 0.000 0.067 -0.044) 0.080 6.619 ( 0.000 -0.667 0.393) 0.775 6.619 ( 0.000 0.667 0.393) 0.775 6.663 ( 0.000 -0.058 0.445) 0.448 6.663 ( 0.000 0.058 0.445) 0.448 6.723 ( 0.000 -0.399 -0.432) 0.588 6.723 ( 0.000 0.399 -0.432) 0.588 6.742 ( 0.000 -0.340 -0.595) 0.685 6.742 ( 0.000 0.340 -0.595) 0.685 7.917 ( 0.000 -0.071 -0.330) 0.338 7.917 ( 0.000 0.071 -0.330) 0.338 7.933 ( 0.000 -0.029 -0.203) 0.205 7.933 ( 0.000 0.029 -0.203) 0.205 ======================= Grid point 87 (35/36) ======================= q-point: ( 0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 3.358 0.000 -4.027) 5.243 0.787 ( 3.918 -0.000 -5.119) 6.447 0.902 ( -0.504 0.000 3.380) 3.418 0.951 ( -0.985 -0.000 0.063) 0.987 1.048 ( -2.210 -0.000 1.172) 2.502 1.058 ( -0.374 0.000 0.566) 0.678 1.119 ( -0.273 0.000 -2.998) 3.010 1.128 ( -1.056 -0.000 -5.227) 5.332 1.166 ( 1.306 0.000 1.550) 2.027 1.216 ( 0.680 0.000 -1.760) 1.887 1.249 ( -2.901 0.000 -0.591) 2.961 1.280 ( -0.658 -0.000 -2.789) 2.866 1.323 ( -2.735 0.000 0.506) 2.782 1.342 ( -1.964 0.000 -0.945) 2.179 1.363 ( -4.795 -0.000 1.246) 4.954 1.385 ( -0.567 0.000 -1.009) 1.158 1.477 ( -0.247 0.000 -0.678) 0.721 1.482 ( -1.799 0.000 -0.754) 1.950 1.529 ( 1.757 0.000 -1.787) 2.507 1.546 ( 3.590 0.000 -2.581) 4.422 1.604 ( 1.213 -0.000 2.839) 3.087 1.625 ( 2.576 0.000 0.856) 2.714 1.672 ( -3.108 -0.000 0.279) 3.121 1.678 ( -0.135 0.000 1.408) 1.414 1.693 ( 1.872 -0.000 -0.065) 1.873 1.695 ( -2.655 0.000 -1.462) 3.031 1.774 ( 3.831 -0.000 0.322) 3.845 1.795 ( -2.102 0.000 1.200) 2.420 1.832 ( 6.515 0.000 -0.688) 6.551 1.856 ( 0.782 0.000 -0.476) 0.915 1.894 ( 3.017 0.000 -0.032) 3.017 1.903 ( 1.287 0.000 -0.669) 1.451 1.937 ( 4.473 -0.000 -0.164) 4.476 1.959 ( 2.595 0.000 -1.324) 2.914 1.988 ( 0.206 0.000 0.944) 0.966 2.003 ( 1.458 0.000 0.010) 1.458 2.061 ( 0.590 -0.000 1.249) 1.382 2.066 ( 0.894 0.000 2.331) 2.497 2.125 ( -2.570 -0.000 3.143) 4.060 2.136 ( -4.771 0.000 6.383) 7.969 2.189 ( -0.937 -0.000 -1.245) 1.558 2.194 ( -1.468 0.000 2.230) 2.670 2.263 ( -2.297 -0.161 -1.045) 2.528 2.263 ( -2.383 0.161 2.534) 3.482 2.312 ( -1.623 0.000 0.818) 1.817 2.339 ( -0.636 0.000 3.078) 3.143 2.348 ( -1.799 -0.000 -0.951) 2.035 2.373 ( -0.554 0.000 -2.370) 2.434 2.396 ( -1.568 0.000 0.336) 1.603 2.412 ( -0.608 0.000 -1.086) 1.245 2.474 ( -3.498 0.000 1.888) 3.975 2.520 ( -1.311 -0.000 0.711) 1.491 2.524 ( -0.173 0.000 -0.935) 0.951 2.539 ( 0.233 0.000 -2.936) 2.945 2.591 ( -0.615 -0.000 0.268) 0.671 2.601 ( 0.145 0.000 2.353) 2.358 2.644 ( 0.504 0.000 1.028) 1.145 2.645 ( 2.890 -0.000 -0.885) 3.022 2.711 ( 1.987 -0.000 -0.945) 2.200 2.722 ( 2.645 0.000 -0.832) 2.773 2.761 ( 2.691 -0.000 -1.436) 3.050 2.763 ( 3.022 0.000 0.586) 3.078 2.797 ( 0.930 0.000 0.235) 0.959 2.802 ( 0.671 0.000 1.138) 1.321 2.874 ( 1.628 0.000 -2.597) 3.065 2.886 ( 3.379 0.000 -2.701) 4.326 2.922 ( -1.561 -0.000 -1.113) 1.917 2.924 ( -1.172 0.000 -0.853) 1.450 3.004 ( -2.327 0.000 -0.291) 2.345 3.019 ( -2.297 0.000 -2.515) 3.406 3.038 ( -2.500 0.000 -0.571) 2.564 3.064 ( -1.224 0.000 -2.392) 2.687 3.144 ( 0.271 0.000 1.058) 1.092 3.163 ( 1.098 -0.000 -1.011) 1.492 3.318 ( -0.827 -0.000 1.683) 1.875 3.328 ( -1.179 0.000 0.962) 1.521 3.373 ( 0.804 0.000 0.857) 1.175 3.376 ( 0.648 -0.000 0.915) 1.121 3.399 ( -0.012 0.000 0.553) 0.553 3.405 ( 0.123 0.000 -0.203) 0.237 3.607 ( 1.273 0.000 -0.054) 1.274 3.608 ( 1.108 -0.000 -0.181) 1.122 3.657 ( -1.101 0.000 0.288) 1.138 3.669 ( -0.712 0.000 -0.718) 1.011 4.703 ( 0.837 0.000 0.162) 0.853 4.705 ( 1.061 0.000 -0.013) 1.061 4.762 ( -1.232 0.000 -0.168) 1.244 4.768 ( -0.858 0.000 -0.665) 1.086 5.758 ( 0.144 0.000 0.122) 0.188 5.759 ( 0.248 -0.000 0.137) 0.283 5.774 ( -0.335 0.000 -0.474) 0.581 5.779 ( -0.068 -0.000 -0.799) 0.801 6.102 ( -0.166 0.000 0.874) 0.890 6.116 ( 0.500 0.000 -0.299) 0.582 6.164 ( -0.661 0.000 1.025) 1.220 6.184 ( 0.264 0.000 -0.717) 0.764 6.625 ( 0.659 -0.000 0.514) 0.835 6.628 ( 0.755 0.000 0.303) 0.813 6.659 ( -0.300 0.000 0.689) 0.751 6.664 ( -0.041 -0.000 0.278) 0.281 6.716 ( -0.517 0.000 -0.457) 0.689 6.718 ( -0.428 -0.000 -0.644) 0.773 6.740 ( -0.184 0.000 -0.511) 0.543 6.741 ( -0.129 -0.000 -0.478) 0.495 7.919 ( 0.211 0.000 -0.291) 0.360 7.919 ( 0.239 -0.000 -0.313) 0.393 7.931 ( -0.242 0.000 -0.210) 0.320 7.931 ( -0.205 -0.000 -0.255) 0.327 ======================= Grid point 89 (36/36) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 0.000 0.000 -2.726) 2.726 0.862 ( 0.000 -0.000 -4.519) 4.519 0.868 ( -0.000 0.000 -1.235) 1.235 0.899 ( -0.000 -0.000 -3.888) 3.888 1.039 ( 0.000 0.000 1.927) 1.927 1.062 ( 0.000 0.000 1.378) 1.378 1.109 ( 0.000 0.000 -2.922) 2.922 1.113 ( 0.000 -0.000 -5.178) 5.178 1.192 ( 0.000 0.000 5.052) 5.052 1.201 ( 0.000 0.000 2.770) 2.770 1.226 ( 0.000 0.000 -1.891) 1.891 1.258 ( 0.000 0.000 0.809) 0.809 1.310 ( 0.000 0.000 -0.632) 0.632 1.314 ( 0.000 0.000 -1.059) 1.059 1.317 ( -0.000 0.000 -4.257) 4.257 1.360 ( -0.000 0.000 -3.213) 3.213 1.468 ( 0.000 0.000 -0.543) 0.543 1.477 ( 0.000 -0.000 -1.028) 1.028 1.595 ( 0.000 0.000 -0.516) 0.516 1.599 ( -0.000 -0.000 0.558) 0.558 1.600 ( 0.000 0.000 2.288) 2.288 1.629 ( -0.000 -0.000 1.412) 1.412 1.638 ( 0.000 0.000 -4.004) 4.004 1.661 ( 0.000 0.000 -0.547) 0.547 1.686 ( 0.000 0.000 2.055) 2.055 1.724 ( 0.000 0.000 -1.294) 1.294 1.755 ( 0.000 0.000 3.143) 3.143 1.815 ( 0.000 0.000 -1.295) 1.295 1.870 ( 0.000 0.000 0.914) 0.914 1.898 ( 0.000 0.000 1.472) 1.472 1.905 ( 0.000 0.000 -1.459) 1.459 1.917 ( 0.000 -0.000 0.436) 0.436 1.984 ( -0.000 0.000 1.590) 1.590 2.010 ( 0.000 -0.000 -0.261) 0.261 2.018 ( 0.000 -0.000 -0.515) 0.515 2.026 ( 0.000 0.000 -1.441) 1.441 2.065 ( 0.000 -0.000 4.044) 4.044 2.073 ( 0.000 0.000 2.886) 2.886 2.095 ( 0.000 0.000 3.764) 3.764 2.112 ( 0.000 0.000 5.596) 5.596 2.159 ( 0.000 -0.000 -0.785) 0.785 2.185 ( 0.000 0.000 2.929) 2.929 2.191 ( -0.000 0.000 -2.024) 2.024 2.211 ( 0.000 0.000 0.450) 0.450 2.295 ( -0.000 0.000 -3.443) 3.443 2.348 ( 0.000 0.000 1.808) 1.808 2.358 ( 0.000 -0.000 -5.558) 5.558 2.365 ( -0.000 0.000 1.816) 1.816 2.374 ( 0.000 0.000 2.044) 2.044 2.399 ( 0.000 0.000 1.500) 1.500 2.437 ( 0.000 0.000 -0.357) 0.357 2.475 ( 0.000 0.000 -3.406) 3.406 2.534 ( 0.000 0.000 -0.126) 0.126 2.563 ( 0.000 0.000 -2.498) 2.498 2.571 ( 0.000 0.000 3.313) 3.313 2.575 ( 0.000 0.000 2.170) 2.170 2.667 ( 0.000 0.000 1.873) 1.873 2.698 ( 0.000 0.000 -0.179) 0.179 2.709 ( 0.000 0.000 1.969) 1.969 2.754 ( 0.000 0.000 -1.937) 1.937 2.804 ( -0.000 0.000 -0.252) 0.252 2.807 ( 0.000 -0.000 3.348) 3.348 2.808 ( 0.000 -0.000 0.619) 0.619 2.839 ( -0.000 0.000 -3.029) 3.029 2.875 ( 0.000 -0.000 -4.095) 4.095 2.884 ( 0.000 0.000 -2.053) 2.053 2.906 ( 0.000 0.000 -1.207) 1.207 2.946 ( 0.000 0.000 -4.249) 4.249 2.971 ( -0.000 -0.000 -0.528) 0.528 2.973 ( 0.000 0.000 -0.955) 0.955 3.010 ( 0.000 0.000 0.990) 0.990 3.050 ( 0.000 0.000 -2.442) 2.442 3.148 ( 0.000 0.000 1.610) 1.610 3.177 ( 0.000 0.000 -1.287) 1.287 3.309 ( 0.000 -0.000 1.116) 1.116 3.312 ( 0.000 0.000 0.835) 0.835 3.385 ( 0.000 0.000 0.989) 0.989 3.390 ( -0.000 -0.000 0.619) 0.619 3.390 ( 0.000 0.000 0.938) 0.938 3.404 ( 0.000 0.000 -0.209) 0.209 3.628 ( -0.000 0.000 0.889) 0.889 3.629 ( 0.000 0.000 0.297) 0.297 3.638 ( 0.000 0.000 -0.539) 0.539 3.654 ( 0.000 0.000 -1.359) 1.359 4.716 ( 0.000 0.000 0.933) 0.933 4.727 ( 0.000 0.000 1.223) 1.223 4.738 ( -0.000 0.000 -1.338) 1.338 4.754 ( 0.000 0.000 -1.498) 1.498 5.760 ( 0.000 0.000 0.228) 0.228 5.764 ( 0.000 0.000 0.458) 0.458 5.769 ( -0.000 -0.000 -0.696) 0.696 5.778 ( 0.000 -0.000 -0.950) 0.950 6.100 ( 0.000 0.000 0.991) 0.991 6.122 ( 0.000 0.000 -1.154) 1.154 6.156 ( 0.000 0.000 1.988) 1.988 6.187 ( 0.000 0.000 -0.951) 0.951 6.636 ( 0.000 -0.000 0.538) 0.538 6.639 ( 0.000 0.000 0.332) 0.332 6.653 ( 0.000 0.000 0.852) 0.852 6.662 ( 0.000 -0.000 0.163) 0.163 6.710 ( 0.000 0.000 -0.501) 0.501 6.713 ( 0.000 -0.000 -0.763) 0.763 6.737 ( 0.000 0.000 -0.438) 0.438 6.739 ( 0.000 -0.000 -0.420) 0.420 7.923 ( 0.000 0.000 -0.171) 0.171 7.925 ( 0.000 0.000 -0.387) 0.387 7.925 ( -0.000 0.000 -0.133) 0.133 7.928 ( -0.000 -0.000 -0.380) 0.380 =================== 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 3/12960 10.0 46.423 51.198 61.227 0.000 0.000 0.000 3/12960 20.0 9.320 10.260 12.468 0.000 0.000 0.000 3/12960 30.0 4.212 4.654 5.682 0.000 0.000 0.000 3/12960 40.0 2.648 2.927 3.591 0.000 0.000 0.000 3/12960 50.0 1.936 2.139 2.637 0.000 0.000 0.000 3/12960 60.0 1.534 1.693 2.096 0.000 0.000 0.000 3/12960 70.0 1.275 1.406 1.746 0.000 0.000 0.000 3/12960 80.0 1.093 1.205 1.500 0.000 0.000 0.000 3/12960 90.0 0.958 1.056 1.317 0.000 0.000 0.000 3/12960 100.0 0.854 0.941 1.175 0.000 0.000 0.000 3/12960 110.0 0.771 0.849 1.061 0.000 0.000 0.000 3/12960 120.0 0.703 0.774 0.968 0.000 0.000 0.000 3/12960 130.0 0.646 0.711 0.891 0.000 0.000 0.000 3/12960 140.0 0.598 0.658 0.825 0.000 0.000 0.000 3/12960 150.0 0.557 0.613 0.768 0.000 0.000 0.000 3/12960 160.0 0.521 0.573 0.719 0.000 0.000 0.000 3/12960 170.0 0.489 0.539 0.676 0.000 0.000 0.000 3/12960 180.0 0.462 0.508 0.638 0.000 0.000 0.000 3/12960 190.0 0.437 0.481 0.604 0.000 0.000 0.000 3/12960 200.0 0.415 0.456 0.573 0.000 0.000 0.000 3/12960 210.0 0.394 0.434 0.545 0.000 0.000 0.000 3/12960 220.0 0.376 0.414 0.520 0.000 0.000 0.000 3/12960 230.0 0.360 0.396 0.498 0.000 0.000 0.000 3/12960 240.0 0.345 0.379 0.477 0.000 0.000 0.000 3/12960 250.0 0.331 0.364 0.458 0.000 0.000 0.000 3/12960 260.0 0.318 0.350 0.440 0.000 0.000 0.000 3/12960 270.0 0.306 0.337 0.424 0.000 0.000 0.000 3/12960 280.0 0.295 0.325 0.408 0.000 0.000 0.000 3/12960 290.0 0.285 0.313 0.394 0.000 0.000 0.000 3/12960 300.0 0.275 0.303 0.381 0.000 0.000 0.000 3/12960 310.0 0.266 0.293 0.369 0.000 0.000 0.000 3/12960 320.0 0.258 0.284 0.357 0.000 0.000 0.000 3/12960 330.0 0.250 0.275 0.346 0.000 0.000 0.000 3/12960 340.0 0.243 0.267 0.336 0.000 0.000 0.000 3/12960 350.0 0.236 0.259 0.327 0.000 0.000 0.000 3/12960 360.0 0.229 0.252 0.318 0.000 0.000 0.000 3/12960 370.0 0.223 0.245 0.309 0.000 0.000 0.000 3/12960 380.0 0.217 0.239 0.301 0.000 0.000 0.000 3/12960 390.0 0.211 0.233 0.293 0.000 0.000 0.000 3/12960 400.0 0.206 0.227 0.286 0.000 0.000 0.000 3/12960 410.0 0.201 0.221 0.279 0.000 0.000 0.000 3/12960 420.0 0.196 0.216 0.272 0.000 0.000 0.000 3/12960 430.0 0.192 0.211 0.266 0.000 0.000 0.000 3/12960 440.0 0.187 0.206 0.260 0.000 0.000 0.000 3/12960 450.0 0.183 0.202 0.254 0.000 0.000 0.000 3/12960 460.0 0.179 0.197 0.249 0.000 0.000 0.000 3/12960 470.0 0.175 0.193 0.243 0.000 0.000 0.000 3/12960 480.0 0.172 0.189 0.238 0.000 0.000 0.000 3/12960 490.0 0.168 0.185 0.233 0.000 0.000 0.000 3/12960 500.0 0.165 0.182 0.229 0.000 0.000 0.000 3/12960 510.0 0.162 0.178 0.224 0.000 0.000 0.000 3/12960 520.0 0.159 0.175 0.220 0.000 0.000 0.000 3/12960 530.0 0.156 0.171 0.216 0.000 0.000 0.000 3/12960 540.0 0.153 0.168 0.212 0.000 0.000 0.000 3/12960 550.0 0.150 0.165 0.208 0.000 0.000 0.000 3/12960 560.0 0.147 0.162 0.204 0.000 0.000 0.000 3/12960 570.0 0.145 0.159 0.201 0.000 0.000 0.000 3/12960 580.0 0.142 0.157 0.197 0.000 0.000 0.000 3/12960 590.0 0.140 0.154 0.194 0.000 0.000 0.000 3/12960 600.0 0.137 0.151 0.191 0.000 0.000 0.000 3/12960 610.0 0.135 0.149 0.188 0.000 0.000 0.000 3/12960 620.0 0.133 0.146 0.185 0.000 0.000 0.000 3/12960 630.0 0.131 0.144 0.182 0.000 0.000 0.000 3/12960 640.0 0.129 0.142 0.179 0.000 0.000 0.000 3/12960 650.0 0.127 0.140 0.176 0.000 0.000 0.000 3/12960 660.0 0.125 0.138 0.174 0.000 0.000 0.000 3/12960 670.0 0.123 0.136 0.171 0.000 0.000 0.000 3/12960 680.0 0.121 0.134 0.168 0.000 0.000 0.000 3/12960 690.0 0.120 0.132 0.166 0.000 0.000 0.000 3/12960 700.0 0.118 0.130 0.164 0.000 0.000 0.000 3/12960 710.0 0.116 0.128 0.161 0.000 0.000 0.000 3/12960 720.0 0.115 0.126 0.159 0.000 0.000 0.000 3/12960 730.0 0.113 0.124 0.157 0.000 0.000 0.000 3/12960 740.0 0.111 0.123 0.155 0.000 0.000 0.000 3/12960 750.0 0.110 0.121 0.153 0.000 0.000 0.000 3/12960 760.0 0.109 0.119 0.151 0.000 0.000 0.000 3/12960 770.0 0.107 0.118 0.149 0.000 0.000 0.000 3/12960 780.0 0.106 0.116 0.147 0.000 0.000 0.000 3/12960 790.0 0.104 0.115 0.145 0.000 0.000 0.000 3/12960 800.0 0.103 0.114 0.143 0.000 0.000 0.000 3/12960 810.0 0.102 0.112 0.142 0.000 0.000 0.000 3/12960 820.0 0.101 0.111 0.140 0.000 0.000 0.000 3/12960 830.0 0.099 0.109 0.138 0.000 0.000 0.000 3/12960 840.0 0.098 0.108 0.136 0.000 0.000 0.000 3/12960 850.0 0.097 0.107 0.135 0.000 0.000 0.000 3/12960 860.0 0.096 0.106 0.133 0.000 0.000 0.000 3/12960 870.0 0.095 0.104 0.132 0.000 0.000 0.000 3/12960 880.0 0.094 0.103 0.130 0.000 0.000 0.000 3/12960 890.0 0.093 0.102 0.129 0.000 0.000 0.000 3/12960 900.0 0.092 0.101 0.127 0.000 0.000 0.000 3/12960 910.0 0.091 0.100 0.126 0.000 0.000 0.000 3/12960 920.0 0.090 0.099 0.125 0.000 0.000 0.000 3/12960 930.0 0.089 0.098 0.123 0.000 0.000 0.000 3/12960 940.0 0.088 0.097 0.122 0.000 0.000 0.000 3/12960 950.0 0.087 0.096 0.121 0.000 0.000 0.000 3/12960 960.0 0.086 0.095 0.120 0.000 0.000 0.000 3/12960 970.0 0.085 0.094 0.118 0.000 0.000 0.000 3/12960 980.0 0.084 0.093 0.117 0.000 0.000 0.000 3/12960 990.0 0.083 0.092 0.116 0.000 0.000 0.000 3/12960 1000.0 0.083 0.091 0.115 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m465.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:59:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|