----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:21:04]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.147223450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147223450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.904102300000000 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *3 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 4 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 *5 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 7 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 *9 Te 0.86789155258339 0.65481213102810 0.21217638800730 127.600 10 Te 0.65481213102810 0.13210844741661 0.78782361199270 127.600 11 Te 0.63210844741661 0.84518786897190 0.28782361199270 127.600 12 Te 0.84518786897190 0.36789155258339 0.71217638800730 127.600 13 Te 0.34518786897190 0.86789155258339 0.78782361199270 127.600 14 Te 0.15481213102810 0.63210844741661 0.71217638800730 127.600 15 Te 0.13210844741661 0.34518786897190 0.21217638800730 127.600 16 Te 0.36789155258339 0.15481213102810 0.28782361199270 127.600 *17 O 0.72142683854679 0.25411189784440 0.59755590783216 15.999 18 O 0.77857316145321 0.24588810215560 0.90244409216784 15.999 19 O 0.25411189784440 0.27857316145321 0.40244409216784 15.999 20 O 0.75411189784440 0.77857316145321 0.09755590783216 15.999 21 O 0.22142683854679 0.75411189784440 0.90244409216784 15.999 22 O 0.24588810215560 0.22142683854679 0.09755590783216 15.999 23 O 0.27857316145321 0.74588810215560 0.59755590783216 15.999 24 O 0.74588810215560 0.72142683854679 0.40244409216784 15.999 *25 F 0.73765663970817 0.51309878582664 0.14688751115092 18.998 *26 F 0.18433330325585 0.99396063115473 0.76175650935650 18.998 27 F 0.76234336029183 0.98690121417336 0.35311248884908 18.998 28 F 0.00603936884527 0.18433330325585 0.23824349064350 18.998 29 F 0.01309878582664 0.76234336029183 0.64688751115092 18.998 30 F 0.26234336029183 0.48690121417336 0.14688751115092 18.998 31 F 0.49396063115473 0.31566669674415 0.26175650935650 18.998 32 F 0.31566669674415 0.50603936884527 0.73824349064350 18.998 *33 F 0.63932831184824 0.06101536373977 0.02766208325834 18.998 34 F 0.81566669674415 0.00603936884527 0.76175650935650 18.998 35 F 0.36067168815176 0.93898463626023 0.02766208325834 18.998 36 F 0.93898463626023 0.63932831184824 0.97233791674166 18.998 37 F 0.13932831184824 0.56101536373977 0.47233791674166 18.998 38 F 0.43898463626023 0.13932831184824 0.52766208325834 18.998 39 F 0.56101536373977 0.86067168815176 0.52766208325834 18.998 40 F 0.98690121417336 0.23765663970817 0.64688751115092 18.998 41 F 0.86067168815176 0.43898463626023 0.47233791674166 18.998 42 F 0.06101536373977 0.36067168815176 0.97233791674166 18.998 43 F 0.50603936884527 0.68433330325585 0.26175650935650 18.998 44 F 0.51309878582664 0.26234336029183 0.85311248884908 18.998 45 F 0.48690121417336 0.73765663970817 0.85311248884908 18.998 46 F 0.23765663970817 0.01309878582664 0.35311248884908 18.998 47 F 0.99396063115473 0.81566669674415 0.23824349064350 18.998 48 F 0.68433330325585 0.49396063115473 0.73824349064350 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.147223450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147223450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.904102300000000 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 *3 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 3 4 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 4 *5 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 5 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 6 7 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 7 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 8 *9 Te 0.86789155258339 0.65481213102810 0.21217638800730 127.600 > 9 10 Te 0.65481213102810 0.13210844741661 0.78782361199270 127.600 > 10 11 Te 0.63210844741661 0.84518786897190 0.28782361199270 127.600 > 11 12 Te 0.84518786897190 0.36789155258339 0.71217638800730 127.600 > 12 13 Te 0.34518786897190 0.86789155258339 0.78782361199270 127.600 > 13 14 Te 0.15481213102810 0.63210844741661 0.71217638800730 127.600 > 14 15 Te 0.13210844741661 0.34518786897190 0.21217638800730 127.600 > 15 16 Te 0.36789155258339 0.15481213102810 0.28782361199270 127.600 > 16 *17 O 0.72142683854679 0.25411189784440 0.59755590783216 15.999 > 17 18 O 0.77857316145321 0.24588810215560 0.90244409216784 15.999 > 18 19 O 0.25411189784440 0.27857316145321 0.40244409216784 15.999 > 19 20 O 0.75411189784440 0.77857316145321 0.09755590783216 15.999 > 20 21 O 0.22142683854679 0.75411189784440 0.90244409216784 15.999 > 21 22 O 0.24588810215560 0.22142683854679 0.09755590783216 15.999 > 22 23 O 0.27857316145321 0.74588810215560 0.59755590783216 15.999 > 23 24 O 0.74588810215560 0.72142683854679 0.40244409216784 15.999 > 24 *25 F 0.73765663970817 0.51309878582664 0.14688751115092 18.998 > 25 *26 F 0.18433330325585 0.99396063115473 0.76175650935650 18.998 > 26 27 F 0.76234336029183 0.98690121417336 0.35311248884908 18.998 > 27 28 F 0.00603936884527 0.18433330325585 0.23824349064350 18.998 > 28 29 F 0.01309878582664 0.76234336029183 0.64688751115092 18.998 > 29 30 F 0.26234336029183 0.48690121417336 0.14688751115092 18.998 > 30 31 F 0.49396063115473 0.31566669674415 0.26175650935650 18.998 > 31 32 F 0.31566669674415 0.50603936884527 0.73824349064350 18.998 > 32 *33 F 0.63932831184824 0.06101536373977 0.02766208325834 18.998 > 33 34 F 0.81566669674415 0.00603936884527 0.76175650935650 18.998 > 34 35 F 0.36067168815176 0.93898463626023 0.02766208325834 18.998 > 35 36 F 0.93898463626023 0.63932831184824 0.97233791674166 18.998 > 36 37 F 0.13932831184824 0.56101536373977 0.47233791674166 18.998 > 37 38 F 0.43898463626023 0.13932831184824 0.52766208325834 18.998 > 38 39 F 0.56101536373977 0.86067168815176 0.52766208325834 18.998 > 39 40 F 0.98690121417336 0.23765663970817 0.64688751115092 18.998 > 40 41 F 0.86067168815176 0.43898463626023 0.47233791674166 18.998 > 41 42 F 0.06101536373977 0.36067168815176 0.97233791674166 18.998 > 42 43 F 0.50603936884527 0.68433330325585 0.26175650935650 18.998 > 43 44 F 0.51309878582664 0.26234336029183 0.85311248884908 18.998 > 44 45 F 0.48690121417336 0.73765663970817 0.85311248884908 18.998 > 45 46 F 0.23765663970817 0.01309878582664 0.35311248884908 18.998 > 46 47 F 0.99396063115473 0.81566669674415 0.23824349064350 18.998 > 47 48 F 0.68433330325585 0.49396063115473 0.73824349064350 18.998 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.147223450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147223450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.808204600000000 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 4 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 *5 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 3 6 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 3 7 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 4 8 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 4 *9 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 5 10 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 5 11 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 6 12 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 6 13 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 7 14 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 7 15 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 8 16 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 8 *17 Te 0.86789155258339 0.65481213102810 0.10608819400365 127.600 > 9 18 Te 0.86789155258339 0.65481213102810 0.60608819400365 127.600 > 9 19 Te 0.65481213102810 0.13210844741661 0.39391180599635 127.600 > 10 20 Te 0.65481213102810 0.13210844741661 0.89391180599635 127.600 > 10 21 Te 0.63210844741661 0.84518786897190 0.14391180599635 127.600 > 11 22 Te 0.63210844741661 0.84518786897190 0.64391180599635 127.600 > 11 23 Te 0.84518786897190 0.36789155258339 0.35608819400365 127.600 > 12 24 Te 0.84518786897190 0.36789155258339 0.85608819400365 127.600 > 12 25 Te 0.34518786897190 0.86789155258339 0.39391180599635 127.600 > 13 26 Te 0.34518786897190 0.86789155258339 0.89391180599635 127.600 > 13 27 Te 0.15481213102810 0.63210844741661 0.35608819400365 127.600 > 14 28 Te 0.15481213102810 0.63210844741661 0.85608819400365 127.600 > 14 29 Te 0.13210844741661 0.34518786897190 0.10608819400365 127.600 > 15 30 Te 0.13210844741661 0.34518786897190 0.60608819400365 127.600 > 15 31 Te 0.36789155258339 0.15481213102810 0.14391180599635 127.600 > 16 32 Te 0.36789155258339 0.15481213102810 0.64391180599635 127.600 > 16 *33 O 0.72142683854679 0.25411189784440 0.29877795391608 15.999 > 17 34 O 0.72142683854679 0.25411189784440 0.79877795391608 15.999 > 17 35 O 0.77857316145321 0.24588810215560 0.45122204608392 15.999 > 18 36 O 0.77857316145321 0.24588810215560 0.95122204608392 15.999 > 18 37 O 0.25411189784440 0.27857316145321 0.20122204608392 15.999 > 19 38 O 0.25411189784440 0.27857316145321 0.70122204608392 15.999 > 19 39 O 0.75411189784440 0.77857316145321 0.04877795391608 15.999 > 20 40 O 0.75411189784440 0.77857316145321 0.54877795391608 15.999 > 20 41 O 0.22142683854679 0.75411189784440 0.45122204608392 15.999 > 21 42 O 0.22142683854679 0.75411189784440 0.95122204608392 15.999 > 21 43 O 0.24588810215560 0.22142683854679 0.04877795391608 15.999 > 22 44 O 0.24588810215560 0.22142683854679 0.54877795391608 15.999 > 22 45 O 0.27857316145321 0.74588810215560 0.29877795391608 15.999 > 23 46 O 0.27857316145321 0.74588810215560 0.79877795391608 15.999 > 23 47 O 0.74588810215560 0.72142683854679 0.20122204608392 15.999 > 24 48 O 0.74588810215560 0.72142683854679 0.70122204608392 15.999 > 24 *49 F 0.73765663970817 0.51309878582664 0.07344375557546 18.998 > 25 50 F 0.73765663970817 0.51309878582664 0.57344375557546 18.998 > 25 *51 F 0.18433330325585 0.99396063115473 0.38087825467825 18.998 > 26 52 F 0.18433330325585 0.99396063115473 0.88087825467825 18.998 > 26 53 F 0.76234336029183 0.98690121417336 0.17655624442454 18.998 > 27 54 F 0.76234336029183 0.98690121417336 0.67655624442454 18.998 > 27 55 F 0.00603936884527 0.18433330325585 0.11912174532175 18.998 > 28 56 F 0.00603936884527 0.18433330325585 0.61912174532175 18.998 > 28 57 F 0.01309878582664 0.76234336029183 0.32344375557546 18.998 > 29 58 F 0.01309878582664 0.76234336029183 0.82344375557546 18.998 > 29 59 F 0.26234336029183 0.48690121417336 0.07344375557546 18.998 > 30 60 F 0.26234336029183 0.48690121417336 0.57344375557546 18.998 > 30 61 F 0.49396063115473 0.31566669674415 0.13087825467825 18.998 > 31 62 F 0.49396063115473 0.31566669674415 0.63087825467825 18.998 > 31 63 F 0.31566669674415 0.50603936884527 0.36912174532175 18.998 > 32 64 F 0.31566669674415 0.50603936884527 0.86912174532175 18.998 > 32 *65 F 0.63932831184824 0.06101536373977 0.01383104162917 18.998 > 33 66 F 0.63932831184824 0.06101536373977 0.51383104162917 18.998 > 33 67 F 0.81566669674415 0.00603936884527 0.38087825467825 18.998 > 34 68 F 0.81566669674415 0.00603936884527 0.88087825467825 18.998 > 34 69 F 0.36067168815176 0.93898463626023 0.01383104162917 18.998 > 35 70 F 0.36067168815176 0.93898463626023 0.51383104162917 18.998 > 35 71 F 0.93898463626023 0.63932831184824 0.48616895837083 18.998 > 36 72 F 0.93898463626023 0.63932831184824 0.98616895837083 18.998 > 36 73 F 0.13932831184824 0.56101536373977 0.23616895837083 18.998 > 37 74 F 0.13932831184824 0.56101536373977 0.73616895837083 18.998 > 37 75 F 0.43898463626023 0.13932831184824 0.26383104162917 18.998 > 38 76 F 0.43898463626023 0.13932831184824 0.76383104162917 18.998 > 38 77 F 0.56101536373977 0.86067168815176 0.26383104162917 18.998 > 39 78 F 0.56101536373977 0.86067168815176 0.76383104162917 18.998 > 39 79 F 0.98690121417336 0.23765663970817 0.32344375557546 18.998 > 40 80 F 0.98690121417336 0.23765663970817 0.82344375557546 18.998 > 40 81 F 0.86067168815176 0.43898463626023 0.23616895837083 18.998 > 41 82 F 0.86067168815176 0.43898463626023 0.73616895837083 18.998 > 41 83 F 0.06101536373977 0.36067168815176 0.48616895837083 18.998 > 42 84 F 0.06101536373977 0.36067168815176 0.98616895837083 18.998 > 42 85 F 0.50603936884527 0.68433330325585 0.13087825467825 18.998 > 43 86 F 0.50603936884527 0.68433330325585 0.63087825467825 18.998 > 43 87 F 0.51309878582664 0.26234336029183 0.42655624442454 18.998 > 44 88 F 0.51309878582664 0.26234336029183 0.92655624442454 18.998 > 44 89 F 0.48690121417336 0.73765663970817 0.42655624442454 18.998 > 45 90 F 0.48690121417336 0.73765663970817 0.92655624442454 18.998 > 45 91 F 0.23765663970817 0.01309878582664 0.17655624442454 18.998 > 46 92 F 0.23765663970817 0.01309878582664 0.67655624442454 18.998 > 46 93 F 0.99396063115473 0.81566669674415 0.11912174532175 18.998 > 47 94 F 0.99396063115473 0.81566669674415 0.61912174532175 18.998 > 47 95 F 0.68433330325585 0.49396063115473 0.36912174532175 18.998 > 48 96 F 0.68433330325585 0.49396063115473 0.86912174532175 18.998 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6680786 0.0000003 0.0000000 -0.0000003 2.6680786 0.0000000 0.0000000 0.0000000 2.5768516 -------------------------- Born effective charges -------------------------- 1 K 1.2608600 0.0852085 0.0000000 -0.0852085 1.2608600 0.0000000 0.0000000 -0.0000000 1.1818172 2 K 1.2608600 0.0852085 0.0000000 -0.0852085 1.2608600 0.0000000 0.0000000 -0.0000000 1.1818172 3 K 1.3020238 -0.0438625 0.0000000 0.0438625 1.3020238 0.0000000 0.0000000 -0.0000000 1.2149447 4 K 1.3020238 -0.0438625 0.0000000 0.0438625 1.3020238 0.0000000 0.0000000 -0.0000000 1.2149447 5 K 1.2640811 0.0249854 0.0326768 0.0431226 1.1615868 0.0682458 -0.0805644 -0.1891804 1.4263143 6 K 1.2640811 0.0249854 -0.0326768 0.0431226 1.1615868 -0.0682458 0.0805644 0.1891804 1.4263143 7 K 1.1615868 -0.0431226 0.0682458 -0.0249854 1.2640811 -0.0326768 -0.1891804 0.0805644 1.4263143 8 K 1.1615868 -0.0431226 -0.0682458 -0.0249854 1.2640811 0.0326768 0.1891804 -0.0805644 1.4263143 9 Te 3.9253305 0.1465764 -0.5611536 0.1892187 3.9257419 0.4478900 -0.4941457 0.3223243 3.4696748 10 Te 3.9257419 -0.1892187 -0.4478900 -0.1465764 3.9253305 -0.5611536 -0.3223243 -0.4941457 3.4696748 11 Te 3.9253305 0.1465764 -0.5611536 0.1892187 3.9257419 0.4478900 -0.4941457 0.3223243 3.4696748 12 Te 3.9257419 -0.1892187 -0.4478900 -0.1465764 3.9253305 -0.5611536 -0.3223243 -0.4941457 3.4696748 13 Te 3.9257419 -0.1892187 0.4478900 -0.1465764 3.9253305 0.5611536 0.3223243 0.4941457 3.4696748 14 Te 3.9257419 -0.1892187 0.4478900 -0.1465764 3.9253305 0.5611536 0.3223243 0.4941457 3.4696748 15 Te 3.9253305 0.1465764 0.5611536 0.1892187 3.9257419 -0.4478900 0.4941457 -0.3223243 3.4696748 16 Te 3.9253305 0.1465764 0.5611536 0.1892187 3.9257419 -0.4478900 0.4941457 -0.3223243 3.4696748 17 O -1.3717663 -0.8376445 0.0034254 -0.8351001 -1.7304236 0.2082436 0.1782167 0.4000826 -1.3652850 18 O -1.3717663 -0.8376445 0.0034254 -0.8351001 -1.7304236 0.2082436 0.1782167 0.4000826 -1.3652850 19 O -1.7304236 0.8351001 -0.2082436 0.8376445 -1.3717663 0.0034254 -0.4000826 0.1782167 -1.3652850 20 O -1.7304236 0.8351001 0.2082436 0.8376445 -1.3717663 -0.0034254 0.4000826 -0.1782167 -1.3652850 21 O -1.3717663 -0.8376445 -0.0034254 -0.8351001 -1.7304236 -0.2082436 -0.1782167 -0.4000826 -1.3652850 22 O -1.7304236 0.8351001 -0.2082436 0.8376445 -1.3717663 0.0034254 -0.4000826 0.1782167 -1.3652850 23 O -1.3717663 -0.8376445 -0.0034254 -0.8351001 -1.7304236 -0.2082436 -0.1782167 -0.4000826 -1.3652850 24 O -1.7304236 0.8351001 0.2082436 0.8376445 -1.3717663 -0.0034254 0.4000826 -0.1782167 -1.3652850 25 F -1.1779400 -0.4579856 -0.2724255 -0.7711881 -1.4936626 -0.3102071 -0.3212625 -0.2462256 -0.7039218 26 F -1.5317439 0.5658084 -0.0049614 0.8043937 -1.3534477 0.1107217 -0.0003821 0.0351837 -0.6234200 27 F -1.1779400 -0.4579856 -0.2724255 -0.7711881 -1.4936626 -0.3102071 -0.3212625 -0.2462256 -0.7039218 28 F -1.3534477 -0.8043937 0.1107217 -0.5658084 -1.5317439 0.0049614 0.0351837 0.0003821 -0.6234200 29 F -1.4936626 0.7711881 -0.3102071 0.4579856 -1.1779400 0.2724255 -0.2462256 0.3212625 -0.7039218 30 F -1.1779400 -0.4579856 0.2724255 -0.7711881 -1.4936626 0.3102071 0.3212625 0.2462256 -0.7039218 31 F -1.3534477 -0.8043937 0.1107217 -0.5658084 -1.5317439 0.0049614 0.0351837 0.0003821 -0.6234200 32 F -1.5317439 0.5658084 -0.0049614 0.8043937 -1.3534477 0.1107217 -0.0003821 0.0351837 -0.6234200 33 F -0.6401249 -0.1711402 0.3390267 -0.1301052 -1.0462392 0.9491483 0.0763443 0.5547786 -2.0893957 34 F -1.5317439 0.5658084 0.0049614 0.8043937 -1.3534477 -0.1107217 0.0003821 -0.0351837 -0.6234200 35 F -0.6401249 -0.1711402 -0.3390267 -0.1301052 -1.0462392 -0.9491483 -0.0763443 -0.5547786 -2.0893957 36 F -1.0462392 0.1301052 0.9491483 0.1711402 -0.6401249 -0.3390267 0.5547786 -0.0763443 -2.0893957 37 F -0.6401249 -0.1711402 -0.3390267 -0.1301052 -1.0462392 -0.9491483 -0.0763443 -0.5547786 -2.0893957 38 F -1.0462392 0.1301052 -0.9491483 0.1711402 -0.6401249 0.3390267 -0.5547786 0.0763443 -2.0893957 39 F -1.0462392 0.1301052 0.9491483 0.1711402 -0.6401249 -0.3390267 0.5547786 -0.0763443 -2.0893957 40 F -1.4936626 0.7711881 0.3102071 0.4579856 -1.1779400 -0.2724255 0.2462256 -0.3212625 -0.7039218 41 F -0.6401249 -0.1711402 0.3390267 -0.1301052 -1.0462392 0.9491483 0.0763443 0.5547786 -2.0893957 42 F -1.0462392 0.1301052 -0.9491483 0.1711402 -0.6401249 0.3390267 -0.5547786 0.0763443 -2.0893957 43 F -1.3534477 -0.8043937 -0.1107217 -0.5658084 -1.5317439 -0.0049614 -0.0351837 -0.0003821 -0.6234200 44 F -1.4936626 0.7711881 0.3102071 0.4579856 -1.1779400 -0.2724255 0.2462256 -0.3212625 -0.7039218 45 F -1.4936626 0.7711881 -0.3102071 0.4579856 -1.1779400 0.2724255 -0.2462256 0.3212625 -0.7039218 46 F -1.1779400 -0.4579856 0.2724255 -0.7711881 -1.4936626 0.3102071 0.3212625 0.2462256 -0.7039218 47 F -1.3534477 -0.8043937 -0.1107217 -0.5658084 -1.5317439 -0.0049614 -0.0351837 -0.0003821 -0.6234200 48 F -1.5317439 0.5658084 0.0049614 0.8043937 -1.3534477 -0.1107217 0.0003821 -0.0351837 -0.6234200 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2676 Number of blocks in projector: 2676 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1148 Use submatrix version of eigh solver. (1) Block: 500 / 1148 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1148 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1148 / 1148 (1) 132 eigenvectors found. (1) Complementary block size: 60 (1) Compute compressed projector. (1) Use standard solver. (1) 36 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 630 / 630 (1) 120 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 237 eigenvectors found. (2) Block: 500 / 580 (2) 239 eigenvectors found. (2) Block: 580 / 580 (2) 73 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 567 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 318 Use standard eigh solver. Tree of FC basis block matrices: - (2676, 2617), data: False |-- (318, 310), data: True |-- (580, 567), data: False |-- (580, 567), data: False |-- (580, 18), data: (580, 31) @ (31, 18) |-- (80, 73), data: True |-- (250, 239), data: True |-- (250, 237), data: True |-- (630, 616), data: False |-- (630, 10), data: (630, 24) @ (24, 10) |-- (130, 120), data: True |-- (500, 486), data: False |-- (500, 10), data: (500, 24) @ (24, 10) |-- (250, 240), data: True |-- (250, 236), data: True |-- (1148, 1124), data: False |-- (1148, 36), data: (1148, 60) @ (60, 36) |-- (148, 132), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.693 Solver_block: 200 / 720 - Time: 0.611 Solver_block: 300 / 720 - Time: 0.611 Solver_block: 400 / 720 - Time: 0.617 Solver_block: 500 / 720 - Time: 0.613 Solver_block: 600 / 720 - Time: 0.609 Solver_block: 700 / 720 - Time: 0.618 Solver_block: 720 / 720 - Time: 0.239 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.716 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2676 Number of blocks in projector: 2676 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1148 Use submatrix version of eigh solver. (1) Block: 500 / 1148 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1148 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1148 / 1148 (1) 132 eigenvectors found. (1) Complementary block size: 60 (1) Compute compressed projector. (1) Use standard solver. (1) 36 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 630 / 630 (1) 120 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 237 eigenvectors found. (2) Block: 500 / 580 (2) 239 eigenvectors found. (2) Block: 580 / 580 (2) 73 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 567 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 318 Use standard eigh solver. Tree of FC basis block matrices: - (2676, 2617), data: False |-- (318, 310), data: True |-- (580, 567), data: False |-- (580, 567), data: False |-- (580, 18), data: (580, 31) @ (31, 18) |-- (80, 73), data: True |-- (250, 239), data: True |-- (250, 237), data: True |-- (630, 616), data: False |-- (630, 10), data: (630, 24) @ (24, 10) |-- (130, 120), data: True |-- (500, 486), data: False |-- (500, 10), data: (500, 24) @ (24, 10) |-- (250, 240), data: True |-- (250, 236), data: True |-- (1148, 1124), data: False |-- (1148, 36), data: (1148, 60) @ (60, 36) |-- (148, 132), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 15:21:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:21:35]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.147223450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147223450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.904102300000000 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 3 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 4 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 5 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 7 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 9 Te 0.86789155258339 0.65481213102810 0.21217638800730 127.600 10 Te 0.65481213102810 0.13210844741661 0.78782361199270 127.600 11 Te 0.63210844741661 0.84518786897190 0.28782361199270 127.600 12 Te 0.84518786897190 0.36789155258339 0.71217638800730 127.600 13 Te 0.34518786897190 0.86789155258339 0.78782361199270 127.600 14 Te 0.15481213102810 0.63210844741661 0.71217638800730 127.600 15 Te 0.13210844741661 0.34518786897190 0.21217638800730 127.600 16 Te 0.36789155258339 0.15481213102810 0.28782361199270 127.600 17 O 0.72142683854679 0.25411189784440 0.59755590783216 15.999 18 O 0.77857316145321 0.24588810215560 0.90244409216784 15.999 19 O 0.25411189784440 0.27857316145321 0.40244409216784 15.999 20 O 0.75411189784440 0.77857316145321 0.09755590783216 15.999 21 O 0.22142683854679 0.75411189784440 0.90244409216784 15.999 22 O 0.24588810215560 0.22142683854679 0.09755590783216 15.999 23 O 0.27857316145321 0.74588810215560 0.59755590783216 15.999 24 O 0.74588810215560 0.72142683854679 0.40244409216784 15.999 25 F 0.73765663970817 0.51309878582664 0.14688751115092 18.998 26 F 0.18433330325585 0.99396063115473 0.76175650935650 18.998 27 F 0.76234336029183 0.98690121417336 0.35311248884908 18.998 28 F 0.00603936884527 0.18433330325585 0.23824349064350 18.998 29 F 0.01309878582664 0.76234336029183 0.64688751115092 18.998 30 F 0.26234336029183 0.48690121417336 0.14688751115092 18.998 31 F 0.49396063115473 0.31566669674415 0.26175650935650 18.998 32 F 0.31566669674415 0.50603936884527 0.73824349064350 18.998 33 F 0.63932831184824 0.06101536373977 0.02766208325834 18.998 34 F 0.81566669674415 0.00603936884527 0.76175650935650 18.998 35 F 0.36067168815176 0.93898463626023 0.02766208325834 18.998 36 F 0.93898463626023 0.63932831184824 0.97233791674166 18.998 37 F 0.13932831184824 0.56101536373977 0.47233791674166 18.998 38 F 0.43898463626023 0.13932831184824 0.52766208325834 18.998 39 F 0.56101536373977 0.86067168815176 0.52766208325834 18.998 40 F 0.98690121417336 0.23765663970817 0.64688751115092 18.998 41 F 0.86067168815176 0.43898463626023 0.47233791674166 18.998 42 F 0.06101536373977 0.36067168815176 0.97233791674166 18.998 43 F 0.50603936884527 0.68433330325585 0.26175650935650 18.998 44 F 0.51309878582664 0.26234336029183 0.85311248884908 18.998 45 F 0.48690121417336 0.73765663970817 0.85311248884908 18.998 46 F 0.23765663970817 0.01309878582664 0.35311248884908 18.998 47 F 0.99396063115473 0.81566669674415 0.23824349064350 18.998 48 F 0.68433330325585 0.49396063115473 0.73824349064350 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.147223450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147223450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.808204600000000 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 3 4 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 3 5 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 5 6 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 5 7 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 7 8 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 7 9 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 9 10 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 9 11 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 11 12 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 11 13 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 13 14 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 13 15 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 15 16 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 15 17 Te 0.86789155258339 0.65481213102810 0.10608819400365 127.600 > 17 18 Te 0.86789155258339 0.65481213102810 0.60608819400365 127.600 > 17 19 Te 0.65481213102810 0.13210844741661 0.39391180599635 127.600 > 19 20 Te 0.65481213102810 0.13210844741661 0.89391180599635 127.600 > 19 21 Te 0.63210844741661 0.84518786897190 0.14391180599635 127.600 > 21 22 Te 0.63210844741661 0.84518786897190 0.64391180599635 127.600 > 21 23 Te 0.84518786897190 0.36789155258339 0.35608819400365 127.600 > 23 24 Te 0.84518786897190 0.36789155258339 0.85608819400365 127.600 > 23 25 Te 0.34518786897190 0.86789155258339 0.39391180599635 127.600 > 25 26 Te 0.34518786897190 0.86789155258339 0.89391180599635 127.600 > 25 27 Te 0.15481213102810 0.63210844741661 0.35608819400365 127.600 > 27 28 Te 0.15481213102810 0.63210844741661 0.85608819400365 127.600 > 27 29 Te 0.13210844741661 0.34518786897190 0.10608819400365 127.600 > 29 30 Te 0.13210844741661 0.34518786897190 0.60608819400365 127.600 > 29 31 Te 0.36789155258339 0.15481213102810 0.14391180599635 127.600 > 31 32 Te 0.36789155258339 0.15481213102810 0.64391180599635 127.600 > 31 33 O 0.72142683854679 0.25411189784440 0.29877795391608 15.999 > 33 34 O 0.72142683854679 0.25411189784440 0.79877795391608 15.999 > 33 35 O 0.77857316145321 0.24588810215560 0.45122204608392 15.999 > 35 36 O 0.77857316145321 0.24588810215560 0.95122204608392 15.999 > 35 37 O 0.25411189784440 0.27857316145321 0.20122204608392 15.999 > 37 38 O 0.25411189784440 0.27857316145321 0.70122204608392 15.999 > 37 39 O 0.75411189784440 0.77857316145321 0.04877795391608 15.999 > 39 40 O 0.75411189784440 0.77857316145321 0.54877795391608 15.999 > 39 41 O 0.22142683854679 0.75411189784440 0.45122204608392 15.999 > 41 42 O 0.22142683854679 0.75411189784440 0.95122204608392 15.999 > 41 43 O 0.24588810215560 0.22142683854679 0.04877795391608 15.999 > 43 44 O 0.24588810215560 0.22142683854679 0.54877795391608 15.999 > 43 45 O 0.27857316145321 0.74588810215560 0.29877795391608 15.999 > 45 46 O 0.27857316145321 0.74588810215560 0.79877795391608 15.999 > 45 47 O 0.74588810215560 0.72142683854679 0.20122204608392 15.999 > 47 48 O 0.74588810215560 0.72142683854679 0.70122204608392 15.999 > 47 49 F 0.73765663970817 0.51309878582664 0.07344375557546 18.998 > 49 50 F 0.73765663970817 0.51309878582664 0.57344375557546 18.998 > 49 51 F 0.18433330325585 0.99396063115473 0.38087825467825 18.998 > 51 52 F 0.18433330325585 0.99396063115473 0.88087825467825 18.998 > 51 53 F 0.76234336029183 0.98690121417336 0.17655624442454 18.998 > 53 54 F 0.76234336029183 0.98690121417336 0.67655624442454 18.998 > 53 55 F 0.00603936884527 0.18433330325585 0.11912174532175 18.998 > 55 56 F 0.00603936884527 0.18433330325585 0.61912174532175 18.998 > 55 57 F 0.01309878582664 0.76234336029183 0.32344375557546 18.998 > 57 58 F 0.01309878582664 0.76234336029183 0.82344375557546 18.998 > 57 59 F 0.26234336029183 0.48690121417336 0.07344375557546 18.998 > 59 60 F 0.26234336029183 0.48690121417336 0.57344375557546 18.998 > 59 61 F 0.49396063115473 0.31566669674415 0.13087825467825 18.998 > 61 62 F 0.49396063115473 0.31566669674415 0.63087825467825 18.998 > 61 63 F 0.31566669674415 0.50603936884527 0.36912174532175 18.998 > 63 64 F 0.31566669674415 0.50603936884527 0.86912174532175 18.998 > 63 65 F 0.63932831184824 0.06101536373977 0.01383104162917 18.998 > 65 66 F 0.63932831184824 0.06101536373977 0.51383104162917 18.998 > 65 67 F 0.81566669674415 0.00603936884527 0.38087825467825 18.998 > 67 68 F 0.81566669674415 0.00603936884527 0.88087825467825 18.998 > 67 69 F 0.36067168815176 0.93898463626023 0.01383104162917 18.998 > 69 70 F 0.36067168815176 0.93898463626023 0.51383104162917 18.998 > 69 71 F 0.93898463626023 0.63932831184824 0.48616895837083 18.998 > 71 72 F 0.93898463626023 0.63932831184824 0.98616895837083 18.998 > 71 73 F 0.13932831184824 0.56101536373977 0.23616895837083 18.998 > 73 74 F 0.13932831184824 0.56101536373977 0.73616895837083 18.998 > 73 75 F 0.43898463626023 0.13932831184824 0.26383104162917 18.998 > 75 76 F 0.43898463626023 0.13932831184824 0.76383104162917 18.998 > 75 77 F 0.56101536373977 0.86067168815176 0.26383104162917 18.998 > 77 78 F 0.56101536373977 0.86067168815176 0.76383104162917 18.998 > 77 79 F 0.98690121417336 0.23765663970817 0.32344375557546 18.998 > 79 80 F 0.98690121417336 0.23765663970817 0.82344375557546 18.998 > 79 81 F 0.86067168815176 0.43898463626023 0.23616895837083 18.998 > 81 82 F 0.86067168815176 0.43898463626023 0.73616895837083 18.998 > 81 83 F 0.06101536373977 0.36067168815176 0.48616895837083 18.998 > 83 84 F 0.06101536373977 0.36067168815176 0.98616895837083 18.998 > 83 85 F 0.50603936884527 0.68433330325585 0.13087825467825 18.998 > 85 86 F 0.50603936884527 0.68433330325585 0.63087825467825 18.998 > 85 87 F 0.51309878582664 0.26234336029183 0.42655624442454 18.998 > 87 88 F 0.51309878582664 0.26234336029183 0.92655624442454 18.998 > 87 89 F 0.48690121417336 0.73765663970817 0.42655624442454 18.998 > 89 90 F 0.48690121417336 0.73765663970817 0.92655624442454 18.998 > 89 91 F 0.23765663970817 0.01309878582664 0.17655624442454 18.998 > 91 92 F 0.23765663970817 0.01309878582664 0.67655624442454 18.998 > 91 93 F 0.99396063115473 0.81566669674415 0.11912174532175 18.998 > 93 94 F 0.99396063115473 0.81566669674415 0.61912174532175 18.998 > 93 95 F 0.68433330325585 0.49396063115473 0.36912174532175 18.998 > 95 96 F 0.68433330325585 0.49396063115473 0.86912174532175 18.998 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6680786 0.0000003 0.0000000 -0.0000003 2.6680786 0.0000000 0.0000000 0.0000000 2.5768516 -------------------------- Born effective charges -------------------------- 1 K 1.2608600 0.0852085 0.0000000 -0.0852085 1.2608600 0.0000000 0.0000000 -0.0000000 1.1818172 2 K 1.2608600 0.0852085 0.0000000 -0.0852085 1.2608600 0.0000000 0.0000000 -0.0000000 1.1818172 3 K 1.3020238 -0.0438625 0.0000000 0.0438625 1.3020238 0.0000000 0.0000000 -0.0000000 1.2149447 4 K 1.3020238 -0.0438625 0.0000000 0.0438625 1.3020238 0.0000000 0.0000000 -0.0000000 1.2149447 5 K 1.2640811 0.0249854 0.0326768 0.0431226 1.1615868 0.0682458 -0.0805644 -0.1891804 1.4263143 6 K 1.2640811 0.0249854 -0.0326768 0.0431226 1.1615868 -0.0682458 0.0805644 0.1891804 1.4263143 7 K 1.1615868 -0.0431226 0.0682458 -0.0249854 1.2640811 -0.0326768 -0.1891804 0.0805644 1.4263143 8 K 1.1615868 -0.0431226 -0.0682458 -0.0249854 1.2640811 0.0326768 0.1891804 -0.0805644 1.4263143 9 Te 3.9253305 0.1465764 -0.5611536 0.1892187 3.9257419 0.4478900 -0.4941457 0.3223243 3.4696748 10 Te 3.9257419 -0.1892187 -0.4478900 -0.1465764 3.9253305 -0.5611536 -0.3223243 -0.4941457 3.4696748 11 Te 3.9253305 0.1465764 -0.5611536 0.1892187 3.9257419 0.4478900 -0.4941457 0.3223243 3.4696748 12 Te 3.9257419 -0.1892187 -0.4478900 -0.1465764 3.9253305 -0.5611536 -0.3223243 -0.4941457 3.4696748 13 Te 3.9257419 -0.1892187 0.4478900 -0.1465764 3.9253305 0.5611536 0.3223243 0.4941457 3.4696748 14 Te 3.9257419 -0.1892187 0.4478900 -0.1465764 3.9253305 0.5611536 0.3223243 0.4941457 3.4696748 15 Te 3.9253305 0.1465764 0.5611536 0.1892187 3.9257419 -0.4478900 0.4941457 -0.3223243 3.4696748 16 Te 3.9253305 0.1465764 0.5611536 0.1892187 3.9257419 -0.4478900 0.4941457 -0.3223243 3.4696748 17 O -1.3717663 -0.8376445 0.0034254 -0.8351001 -1.7304236 0.2082436 0.1782167 0.4000826 -1.3652850 18 O -1.3717663 -0.8376445 0.0034254 -0.8351001 -1.7304236 0.2082436 0.1782167 0.4000826 -1.3652850 19 O -1.7304236 0.8351001 -0.2082436 0.8376445 -1.3717663 0.0034254 -0.4000826 0.1782167 -1.3652850 20 O -1.7304236 0.8351001 0.2082436 0.8376445 -1.3717663 -0.0034254 0.4000826 -0.1782167 -1.3652850 21 O -1.3717663 -0.8376445 -0.0034254 -0.8351001 -1.7304236 -0.2082436 -0.1782167 -0.4000826 -1.3652850 22 O -1.7304236 0.8351001 -0.2082436 0.8376445 -1.3717663 0.0034254 -0.4000826 0.1782167 -1.3652850 23 O -1.3717663 -0.8376445 -0.0034254 -0.8351001 -1.7304236 -0.2082436 -0.1782167 -0.4000826 -1.3652850 24 O -1.7304236 0.8351001 0.2082436 0.8376445 -1.3717663 -0.0034254 0.4000826 -0.1782167 -1.3652850 25 F -1.1779400 -0.4579856 -0.2724255 -0.7711881 -1.4936626 -0.3102071 -0.3212625 -0.2462256 -0.7039218 26 F -1.5317439 0.5658084 -0.0049614 0.8043937 -1.3534477 0.1107217 -0.0003821 0.0351837 -0.6234200 27 F -1.1779400 -0.4579856 -0.2724255 -0.7711881 -1.4936626 -0.3102071 -0.3212625 -0.2462256 -0.7039218 28 F -1.3534477 -0.8043937 0.1107217 -0.5658084 -1.5317439 0.0049614 0.0351837 0.0003821 -0.6234200 29 F -1.4936626 0.7711881 -0.3102071 0.4579856 -1.1779400 0.2724255 -0.2462256 0.3212625 -0.7039218 30 F -1.1779400 -0.4579856 0.2724255 -0.7711881 -1.4936626 0.3102071 0.3212625 0.2462256 -0.7039218 31 F -1.3534477 -0.8043937 0.1107217 -0.5658084 -1.5317439 0.0049614 0.0351837 0.0003821 -0.6234200 32 F -1.5317439 0.5658084 -0.0049614 0.8043937 -1.3534477 0.1107217 -0.0003821 0.0351837 -0.6234200 33 F -0.6401249 -0.1711402 0.3390267 -0.1301052 -1.0462392 0.9491483 0.0763443 0.5547786 -2.0893957 34 F -1.5317439 0.5658084 0.0049614 0.8043937 -1.3534477 -0.1107217 0.0003821 -0.0351837 -0.6234200 35 F -0.6401249 -0.1711402 -0.3390267 -0.1301052 -1.0462392 -0.9491483 -0.0763443 -0.5547786 -2.0893957 36 F -1.0462392 0.1301052 0.9491483 0.1711402 -0.6401249 -0.3390267 0.5547786 -0.0763443 -2.0893957 37 F -0.6401249 -0.1711402 -0.3390267 -0.1301052 -1.0462392 -0.9491483 -0.0763443 -0.5547786 -2.0893957 38 F -1.0462392 0.1301052 -0.9491483 0.1711402 -0.6401249 0.3390267 -0.5547786 0.0763443 -2.0893957 39 F -1.0462392 0.1301052 0.9491483 0.1711402 -0.6401249 -0.3390267 0.5547786 -0.0763443 -2.0893957 40 F -1.4936626 0.7711881 0.3102071 0.4579856 -1.1779400 -0.2724255 0.2462256 -0.3212625 -0.7039218 41 F -0.6401249 -0.1711402 0.3390267 -0.1301052 -1.0462392 0.9491483 0.0763443 0.5547786 -2.0893957 42 F -1.0462392 0.1301052 -0.9491483 0.1711402 -0.6401249 0.3390267 -0.5547786 0.0763443 -2.0893957 43 F -1.3534477 -0.8043937 -0.1107217 -0.5658084 -1.5317439 -0.0049614 -0.0351837 -0.0003821 -0.6234200 44 F -1.4936626 0.7711881 0.3102071 0.4579856 -1.1779400 -0.2724255 0.2462256 -0.3212625 -0.7039218 45 F -1.4936626 0.7711881 -0.3102071 0.4579856 -1.1779400 0.2724255 -0.2462256 0.3212625 -0.7039218 46 F -1.1779400 -0.4579856 0.2724255 -0.7711881 -1.4936626 0.3102071 0.3212625 0.2462256 -0.7039218 47 F -1.3534477 -0.8043937 -0.1107217 -0.5658084 -1.5317439 -0.0049614 -0.0351837 -0.0003821 -0.6234200 48 F -1.5317439 0.5658084 0.0049614 0.8043937 -1.3534477 -0.1107217 0.0003821 -0.0351837 -0.6234200 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 51, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 15:22:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:22:04]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.147223450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147223450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.904102300000000 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 3 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 4 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 5 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 7 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 8 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 9 Te 0.86789155258339 0.65481213102810 0.21217638800730 127.600 10 Te 0.65481213102810 0.13210844741661 0.78782361199270 127.600 11 Te 0.63210844741661 0.84518786897190 0.28782361199270 127.600 12 Te 0.84518786897190 0.36789155258339 0.71217638800730 127.600 13 Te 0.34518786897190 0.86789155258339 0.78782361199270 127.600 14 Te 0.15481213102810 0.63210844741661 0.71217638800730 127.600 15 Te 0.13210844741661 0.34518786897190 0.21217638800730 127.600 16 Te 0.36789155258339 0.15481213102810 0.28782361199270 127.600 17 O 0.72142683854679 0.25411189784440 0.59755590783216 15.999 18 O 0.77857316145321 0.24588810215560 0.90244409216784 15.999 19 O 0.25411189784440 0.27857316145321 0.40244409216784 15.999 20 O 0.75411189784440 0.77857316145321 0.09755590783216 15.999 21 O 0.22142683854679 0.75411189784440 0.90244409216784 15.999 22 O 0.24588810215560 0.22142683854679 0.09755590783216 15.999 23 O 0.27857316145321 0.74588810215560 0.59755590783216 15.999 24 O 0.74588810215560 0.72142683854679 0.40244409216784 15.999 25 F 0.73765663970817 0.51309878582664 0.14688751115092 18.998 26 F 0.18433330325585 0.99396063115473 0.76175650935650 18.998 27 F 0.76234336029183 0.98690121417336 0.35311248884908 18.998 28 F 0.00603936884527 0.18433330325585 0.23824349064350 18.998 29 F 0.01309878582664 0.76234336029183 0.64688751115092 18.998 30 F 0.26234336029183 0.48690121417336 0.14688751115092 18.998 31 F 0.49396063115473 0.31566669674415 0.26175650935650 18.998 32 F 0.31566669674415 0.50603936884527 0.73824349064350 18.998 33 F 0.63932831184824 0.06101536373977 0.02766208325834 18.998 34 F 0.81566669674415 0.00603936884527 0.76175650935650 18.998 35 F 0.36067168815176 0.93898463626023 0.02766208325834 18.998 36 F 0.93898463626023 0.63932831184824 0.97233791674166 18.998 37 F 0.13932831184824 0.56101536373977 0.47233791674166 18.998 38 F 0.43898463626023 0.13932831184824 0.52766208325834 18.998 39 F 0.56101536373977 0.86067168815176 0.52766208325834 18.998 40 F 0.98690121417336 0.23765663970817 0.64688751115092 18.998 41 F 0.86067168815176 0.43898463626023 0.47233791674166 18.998 42 F 0.06101536373977 0.36067168815176 0.97233791674166 18.998 43 F 0.50603936884527 0.68433330325585 0.26175650935650 18.998 44 F 0.51309878582664 0.26234336029183 0.85311248884908 18.998 45 F 0.48690121417336 0.73765663970817 0.85311248884908 18.998 46 F 0.23765663970817 0.01309878582664 0.35311248884908 18.998 47 F 0.99396063115473 0.81566669674415 0.23824349064350 18.998 48 F 0.68433330325585 0.49396063115473 0.73824349064350 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.147223450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147223450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.808204600000000 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 3 4 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 3 5 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 5 6 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 5 7 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 7 8 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 7 9 K 0.25000000000000 0.75000000000000 0.12500000000000 39.098 > 9 10 K 0.25000000000000 0.75000000000000 0.62500000000000 39.098 > 9 11 K 0.75000000000000 0.25000000000000 0.12500000000000 39.098 > 11 12 K 0.75000000000000 0.25000000000000 0.62500000000000 39.098 > 11 13 K 0.25000000000000 0.25000000000000 0.37500000000000 39.098 > 13 14 K 0.25000000000000 0.25000000000000 0.87500000000000 39.098 > 13 15 K 0.75000000000000 0.75000000000000 0.37500000000000 39.098 > 15 16 K 0.75000000000000 0.75000000000000 0.87500000000000 39.098 > 15 17 Te 0.86789155258339 0.65481213102810 0.10608819400365 127.600 > 17 18 Te 0.86789155258339 0.65481213102810 0.60608819400365 127.600 > 17 19 Te 0.65481213102810 0.13210844741661 0.39391180599635 127.600 > 19 20 Te 0.65481213102810 0.13210844741661 0.89391180599635 127.600 > 19 21 Te 0.63210844741661 0.84518786897190 0.14391180599635 127.600 > 21 22 Te 0.63210844741661 0.84518786897190 0.64391180599635 127.600 > 21 23 Te 0.84518786897190 0.36789155258339 0.35608819400365 127.600 > 23 24 Te 0.84518786897190 0.36789155258339 0.85608819400365 127.600 > 23 25 Te 0.34518786897190 0.86789155258339 0.39391180599635 127.600 > 25 26 Te 0.34518786897190 0.86789155258339 0.89391180599635 127.600 > 25 27 Te 0.15481213102810 0.63210844741661 0.35608819400365 127.600 > 27 28 Te 0.15481213102810 0.63210844741661 0.85608819400365 127.600 > 27 29 Te 0.13210844741661 0.34518786897190 0.10608819400365 127.600 > 29 30 Te 0.13210844741661 0.34518786897190 0.60608819400365 127.600 > 29 31 Te 0.36789155258339 0.15481213102810 0.14391180599635 127.600 > 31 32 Te 0.36789155258339 0.15481213102810 0.64391180599635 127.600 > 31 33 O 0.72142683854679 0.25411189784440 0.29877795391608 15.999 > 33 34 O 0.72142683854679 0.25411189784440 0.79877795391608 15.999 > 33 35 O 0.77857316145321 0.24588810215560 0.45122204608392 15.999 > 35 36 O 0.77857316145321 0.24588810215560 0.95122204608392 15.999 > 35 37 O 0.25411189784440 0.27857316145321 0.20122204608392 15.999 > 37 38 O 0.25411189784440 0.27857316145321 0.70122204608392 15.999 > 37 39 O 0.75411189784440 0.77857316145321 0.04877795391608 15.999 > 39 40 O 0.75411189784440 0.77857316145321 0.54877795391608 15.999 > 39 41 O 0.22142683854679 0.75411189784440 0.45122204608392 15.999 > 41 42 O 0.22142683854679 0.75411189784440 0.95122204608392 15.999 > 41 43 O 0.24588810215560 0.22142683854679 0.04877795391608 15.999 > 43 44 O 0.24588810215560 0.22142683854679 0.54877795391608 15.999 > 43 45 O 0.27857316145321 0.74588810215560 0.29877795391608 15.999 > 45 46 O 0.27857316145321 0.74588810215560 0.79877795391608 15.999 > 45 47 O 0.74588810215560 0.72142683854679 0.20122204608392 15.999 > 47 48 O 0.74588810215560 0.72142683854679 0.70122204608392 15.999 > 47 49 F 0.73765663970817 0.51309878582664 0.07344375557546 18.998 > 49 50 F 0.73765663970817 0.51309878582664 0.57344375557546 18.998 > 49 51 F 0.18433330325585 0.99396063115473 0.38087825467825 18.998 > 51 52 F 0.18433330325585 0.99396063115473 0.88087825467825 18.998 > 51 53 F 0.76234336029183 0.98690121417336 0.17655624442454 18.998 > 53 54 F 0.76234336029183 0.98690121417336 0.67655624442454 18.998 > 53 55 F 0.00603936884527 0.18433330325585 0.11912174532175 18.998 > 55 56 F 0.00603936884527 0.18433330325585 0.61912174532175 18.998 > 55 57 F 0.01309878582664 0.76234336029183 0.32344375557546 18.998 > 57 58 F 0.01309878582664 0.76234336029183 0.82344375557546 18.998 > 57 59 F 0.26234336029183 0.48690121417336 0.07344375557546 18.998 > 59 60 F 0.26234336029183 0.48690121417336 0.57344375557546 18.998 > 59 61 F 0.49396063115473 0.31566669674415 0.13087825467825 18.998 > 61 62 F 0.49396063115473 0.31566669674415 0.63087825467825 18.998 > 61 63 F 0.31566669674415 0.50603936884527 0.36912174532175 18.998 > 63 64 F 0.31566669674415 0.50603936884527 0.86912174532175 18.998 > 63 65 F 0.63932831184824 0.06101536373977 0.01383104162917 18.998 > 65 66 F 0.63932831184824 0.06101536373977 0.51383104162917 18.998 > 65 67 F 0.81566669674415 0.00603936884527 0.38087825467825 18.998 > 67 68 F 0.81566669674415 0.00603936884527 0.88087825467825 18.998 > 67 69 F 0.36067168815176 0.93898463626023 0.01383104162917 18.998 > 69 70 F 0.36067168815176 0.93898463626023 0.51383104162917 18.998 > 69 71 F 0.93898463626023 0.63932831184824 0.48616895837083 18.998 > 71 72 F 0.93898463626023 0.63932831184824 0.98616895837083 18.998 > 71 73 F 0.13932831184824 0.56101536373977 0.23616895837083 18.998 > 73 74 F 0.13932831184824 0.56101536373977 0.73616895837083 18.998 > 73 75 F 0.43898463626023 0.13932831184824 0.26383104162917 18.998 > 75 76 F 0.43898463626023 0.13932831184824 0.76383104162917 18.998 > 75 77 F 0.56101536373977 0.86067168815176 0.26383104162917 18.998 > 77 78 F 0.56101536373977 0.86067168815176 0.76383104162917 18.998 > 77 79 F 0.98690121417336 0.23765663970817 0.32344375557546 18.998 > 79 80 F 0.98690121417336 0.23765663970817 0.82344375557546 18.998 > 79 81 F 0.86067168815176 0.43898463626023 0.23616895837083 18.998 > 81 82 F 0.86067168815176 0.43898463626023 0.73616895837083 18.998 > 81 83 F 0.06101536373977 0.36067168815176 0.48616895837083 18.998 > 83 84 F 0.06101536373977 0.36067168815176 0.98616895837083 18.998 > 83 85 F 0.50603936884527 0.68433330325585 0.13087825467825 18.998 > 85 86 F 0.50603936884527 0.68433330325585 0.63087825467825 18.998 > 85 87 F 0.51309878582664 0.26234336029183 0.42655624442454 18.998 > 87 88 F 0.51309878582664 0.26234336029183 0.92655624442454 18.998 > 87 89 F 0.48690121417336 0.73765663970817 0.42655624442454 18.998 > 89 90 F 0.48690121417336 0.73765663970817 0.92655624442454 18.998 > 89 91 F 0.23765663970817 0.01309878582664 0.17655624442454 18.998 > 91 92 F 0.23765663970817 0.01309878582664 0.67655624442454 18.998 > 91 93 F 0.99396063115473 0.81566669674415 0.11912174532175 18.998 > 93 94 F 0.99396063115473 0.81566669674415 0.61912174532175 18.998 > 93 95 F 0.68433330325585 0.49396063115473 0.36912174532175 18.998 > 95 96 F 0.68433330325585 0.49396063115473 0.86912174532175 18.998 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6680786 0.0000003 0.0000000 -0.0000003 2.6680786 0.0000000 0.0000000 0.0000000 2.5768516 -------------------------- Born effective charges -------------------------- 1 K 1.2608600 0.0852085 0.0000000 -0.0852085 1.2608600 0.0000000 0.0000000 -0.0000000 1.1818172 2 K 1.2608600 0.0852085 0.0000000 -0.0852085 1.2608600 0.0000000 0.0000000 -0.0000000 1.1818172 3 K 1.3020238 -0.0438625 0.0000000 0.0438625 1.3020238 0.0000000 0.0000000 -0.0000000 1.2149447 4 K 1.3020238 -0.0438625 0.0000000 0.0438625 1.3020238 0.0000000 0.0000000 -0.0000000 1.2149447 5 K 1.2640811 0.0249854 0.0326768 0.0431226 1.1615868 0.0682458 -0.0805644 -0.1891804 1.4263143 6 K 1.2640811 0.0249854 -0.0326768 0.0431226 1.1615868 -0.0682458 0.0805644 0.1891804 1.4263143 7 K 1.1615868 -0.0431226 0.0682458 -0.0249854 1.2640811 -0.0326768 -0.1891804 0.0805644 1.4263143 8 K 1.1615868 -0.0431226 -0.0682458 -0.0249854 1.2640811 0.0326768 0.1891804 -0.0805644 1.4263143 9 Te 3.9253305 0.1465764 -0.5611536 0.1892187 3.9257419 0.4478900 -0.4941457 0.3223243 3.4696748 10 Te 3.9257419 -0.1892187 -0.4478900 -0.1465764 3.9253305 -0.5611536 -0.3223243 -0.4941457 3.4696748 11 Te 3.9253305 0.1465764 -0.5611536 0.1892187 3.9257419 0.4478900 -0.4941457 0.3223243 3.4696748 12 Te 3.9257419 -0.1892187 -0.4478900 -0.1465764 3.9253305 -0.5611536 -0.3223243 -0.4941457 3.4696748 13 Te 3.9257419 -0.1892187 0.4478900 -0.1465764 3.9253305 0.5611536 0.3223243 0.4941457 3.4696748 14 Te 3.9257419 -0.1892187 0.4478900 -0.1465764 3.9253305 0.5611536 0.3223243 0.4941457 3.4696748 15 Te 3.9253305 0.1465764 0.5611536 0.1892187 3.9257419 -0.4478900 0.4941457 -0.3223243 3.4696748 16 Te 3.9253305 0.1465764 0.5611536 0.1892187 3.9257419 -0.4478900 0.4941457 -0.3223243 3.4696748 17 O -1.3717663 -0.8376445 0.0034254 -0.8351001 -1.7304236 0.2082436 0.1782167 0.4000826 -1.3652850 18 O -1.3717663 -0.8376445 0.0034254 -0.8351001 -1.7304236 0.2082436 0.1782167 0.4000826 -1.3652850 19 O -1.7304236 0.8351001 -0.2082436 0.8376445 -1.3717663 0.0034254 -0.4000826 0.1782167 -1.3652850 20 O -1.7304236 0.8351001 0.2082436 0.8376445 -1.3717663 -0.0034254 0.4000826 -0.1782167 -1.3652850 21 O -1.3717663 -0.8376445 -0.0034254 -0.8351001 -1.7304236 -0.2082436 -0.1782167 -0.4000826 -1.3652850 22 O -1.7304236 0.8351001 -0.2082436 0.8376445 -1.3717663 0.0034254 -0.4000826 0.1782167 -1.3652850 23 O -1.3717663 -0.8376445 -0.0034254 -0.8351001 -1.7304236 -0.2082436 -0.1782167 -0.4000826 -1.3652850 24 O -1.7304236 0.8351001 0.2082436 0.8376445 -1.3717663 -0.0034254 0.4000826 -0.1782167 -1.3652850 25 F -1.1779400 -0.4579856 -0.2724255 -0.7711881 -1.4936626 -0.3102071 -0.3212625 -0.2462256 -0.7039218 26 F -1.5317439 0.5658084 -0.0049614 0.8043937 -1.3534477 0.1107217 -0.0003821 0.0351837 -0.6234200 27 F -1.1779400 -0.4579856 -0.2724255 -0.7711881 -1.4936626 -0.3102071 -0.3212625 -0.2462256 -0.7039218 28 F -1.3534477 -0.8043937 0.1107217 -0.5658084 -1.5317439 0.0049614 0.0351837 0.0003821 -0.6234200 29 F -1.4936626 0.7711881 -0.3102071 0.4579856 -1.1779400 0.2724255 -0.2462256 0.3212625 -0.7039218 30 F -1.1779400 -0.4579856 0.2724255 -0.7711881 -1.4936626 0.3102071 0.3212625 0.2462256 -0.7039218 31 F -1.3534477 -0.8043937 0.1107217 -0.5658084 -1.5317439 0.0049614 0.0351837 0.0003821 -0.6234200 32 F -1.5317439 0.5658084 -0.0049614 0.8043937 -1.3534477 0.1107217 -0.0003821 0.0351837 -0.6234200 33 F -0.6401249 -0.1711402 0.3390267 -0.1301052 -1.0462392 0.9491483 0.0763443 0.5547786 -2.0893957 34 F -1.5317439 0.5658084 0.0049614 0.8043937 -1.3534477 -0.1107217 0.0003821 -0.0351837 -0.6234200 35 F -0.6401249 -0.1711402 -0.3390267 -0.1301052 -1.0462392 -0.9491483 -0.0763443 -0.5547786 -2.0893957 36 F -1.0462392 0.1301052 0.9491483 0.1711402 -0.6401249 -0.3390267 0.5547786 -0.0763443 -2.0893957 37 F -0.6401249 -0.1711402 -0.3390267 -0.1301052 -1.0462392 -0.9491483 -0.0763443 -0.5547786 -2.0893957 38 F -1.0462392 0.1301052 -0.9491483 0.1711402 -0.6401249 0.3390267 -0.5547786 0.0763443 -2.0893957 39 F -1.0462392 0.1301052 0.9491483 0.1711402 -0.6401249 -0.3390267 0.5547786 -0.0763443 -2.0893957 40 F -1.4936626 0.7711881 0.3102071 0.4579856 -1.1779400 -0.2724255 0.2462256 -0.3212625 -0.7039218 41 F -0.6401249 -0.1711402 0.3390267 -0.1301052 -1.0462392 0.9491483 0.0763443 0.5547786 -2.0893957 42 F -1.0462392 0.1301052 -0.9491483 0.1711402 -0.6401249 0.3390267 -0.5547786 0.0763443 -2.0893957 43 F -1.3534477 -0.8043937 -0.1107217 -0.5658084 -1.5317439 -0.0049614 -0.0351837 -0.0003821 -0.6234200 44 F -1.4936626 0.7711881 0.3102071 0.4579856 -1.1779400 -0.2724255 0.2462256 -0.3212625 -0.7039218 45 F -1.4936626 0.7711881 -0.3102071 0.4579856 -1.1779400 0.2724255 -0.2462256 0.3212625 -0.7039218 46 F -1.1779400 -0.4579856 0.2724255 -0.7711881 -1.4936626 0.3102071 0.3212625 0.2462256 -0.7039218 47 F -1.3534477 -0.8043937 -0.1107217 -0.5658084 -1.5317439 -0.0049614 -0.0351837 -0.0003821 -0.6234200 48 F -1.5317439 0.5658084 0.0049614 0.8043937 -1.3534477 -0.1107217 0.0003821 -0.0351837 -0.6234200 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 6 ] 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: 0.44, Number of G-points: 323, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 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 0.823 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 -0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 -0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 -0.000) 0.000 1.267 ( -0.000 0.000 -0.000) 0.000 1.267 ( -0.000 0.000 -0.000) 0.000 1.561 ( 0.000 0.000 -0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 -0.000 0.000) 0.000 1.657 ( -0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 -0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.926 ( -0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 -0.000) 0.000 2.000 ( 0.000 0.000 -0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.527 ( -0.000 0.000 -0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 -0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 -0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 -0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 -0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 -0.000 -0.000) 0.000 3.546 ( 0.000 0.000 -0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 -0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 4.084 ( -0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 -0.000 0.000) 0.000 4.445 ( 0.000 -0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 -0.000) 0.000 4.715 ( 0.000 0.000 -0.000) 0.000 4.747 ( 0.000 0.000 -0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 -0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 -0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 -0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.625 ( 0.000 -0.000 0.000) 0.000 5.625 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 0.000 -0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 -0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 6.010 ( -0.000 0.000 0.000) 0.000 6.119 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 -0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 -0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.416 ( 0.000 0.000 0.000) 0.000 6.478 ( 0.000 0.000 0.000) 0.000 6.721 ( 0.000 0.000 -0.000) 0.000 6.721 ( 0.000 -0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 7.067 ( 0.000 0.000 0.000) 0.000 8.388 ( 0.000 0.000 0.000) 0.000 8.403 ( 0.000 0.000 -0.000) 0.000 8.403 ( 0.000 0.000 -0.000) 0.000 8.436 ( 0.000 0.000 0.000) 0.000 8.635 ( 0.000 -0.000 0.000) 0.000 8.635 ( -0.000 0.000 0.000) 0.000 8.830 ( 0.000 0.000 0.000) 0.000 8.899 ( 0.000 0.000 -0.000) 0.000 10.148 ( 0.000 0.000 0.000) 0.000 10.148 ( 0.000 0.000 0.000) 0.000 10.160 ( 0.000 0.000 -0.000) 0.000 10.265 ( 0.000 0.000 -0.000) 0.000 11.116 ( 0.000 0.000 0.000) 0.000 11.116 ( -0.000 0.000 0.000) 0.000 11.161 ( 0.000 0.000 0.000) 0.000 11.181 ( 0.000 0.000 -0.000) 0.000 11.242 ( 0.000 0.000 -0.000) 0.000 11.450 ( 0.000 0.000 -0.000) 0.000 11.450 ( 0.000 0.000 -0.000) 0.000 11.923 ( 0.000 0.000 0.000) 0.000 11.923 ( 0.000 -0.000 0.000) 0.000 12.093 ( 0.000 0.000 0.000) 0.000 12.127 ( 0.000 0.000 0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 12.614 ( 0.000 0.000 -0.000) 0.000 12.937 ( 0.000 0.000 -0.000) 0.000 12.937 ( 0.000 0.000 0.000) 0.000 13.116 ( 0.000 0.000 -0.000) 0.000 13.228 ( 0.000 0.000 0.000) 0.000 13.399 ( 0.000 -0.000 0.000) 0.000 13.399 ( 0.000 -0.000 0.000) 0.000 14.192 ( -0.000 0.000 0.000) 0.000 14.192 ( 0.000 0.000 -0.000) 0.000 14.224 ( 0.000 0.000 0.000) 0.000 14.659 ( 0.000 0.000 0.000) 0.000 14.920 ( 0.000 0.000 -0.000) 0.000 15.162 ( 0.000 0.000 -0.000) 0.000 15.166 ( 0.000 0.000 -0.000) 0.000 15.166 ( -0.000 0.000 -0.000) 0.000 15.388 ( 0.000 0.000 0.000) 0.000 15.732 ( 0.000 0.000 0.000) 0.000 15.732 ( -0.000 0.000 0.000) 0.000 15.785 ( 0.000 0.000 0.000) 0.000 15.834 ( 0.000 0.000 -0.000) 0.000 19.758 ( -0.000 0.000 0.000) 0.000 19.758 ( -0.000 0.000 -0.000) 0.000 19.904 ( 0.000 0.000 -0.000) 0.000 19.912 ( 0.000 0.000 0.000) 0.000 19.919 ( -0.000 0.000 -0.000) 0.000 19.919 ( -0.000 0.000 0.000) 0.000 19.939 ( 0.000 0.000 0.000) 0.000 20.726 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 11.627 0.341 0.000) 11.632 0.304 ( 14.711 -2.282 0.000) 14.887 0.594 ( 28.205 0.846 0.000) 28.218 0.809 ( -1.656 -0.189 0.000) 1.667 0.897 ( -6.014 -1.933 0.000) 6.317 0.931 ( -3.712 3.123 0.000) 4.851 0.977 ( -7.074 -0.838 0.000) 7.124 1.160 ( 1.010 1.177 0.000) 1.551 1.246 ( -2.912 2.315 0.000) 3.720 1.291 ( 5.538 -1.431 0.000) 5.720 1.304 ( 2.266 -2.515 0.000) 3.385 1.488 ( -5.763 0.780 0.000) 5.816 1.540 ( -2.052 -1.524 0.000) 2.557 1.573 ( -1.072 -2.125 0.000) 2.380 1.612 ( 2.119 3.849 0.000) 4.394 1.629 ( -1.619 -0.969 0.000) 1.887 1.695 ( -5.006 -0.863 0.000) 5.080 1.723 ( 3.224 -0.100 0.000) 3.225 1.872 ( -1.989 -0.423 0.000) 2.034 1.877 ( -1.657 0.713 0.000) 1.804 1.950 ( 2.596 2.255 0.000) 3.439 2.083 ( 10.600 -1.994 0.000) 10.786 2.089 ( 6.086 7.043 0.000) 9.308 2.144 ( 2.339 -5.898 0.000) 6.345 2.307 ( 1.146 -0.170 0.000) 1.158 2.562 ( 2.739 1.580 0.000) 3.162 2.565 ( 4.127 -1.464 0.000) 4.379 2.723 ( 2.760 0.115 0.000) 2.763 2.794 ( -4.665 0.499 0.000) 4.692 2.853 ( 3.492 0.162 0.000) 3.496 3.062 ( -4.807 -0.733 0.000) 4.862 3.131 ( -9.090 -3.378 0.000) 9.698 3.165 ( -6.681 4.564 0.000) 8.091 3.175 ( 0.725 -0.990 0.000) 1.227 3.380 ( -2.879 -3.238 0.000) 4.332 3.454 ( -6.710 -1.502 0.000) 6.876 3.482 ( 2.399 4.385 0.000) 4.998 3.540 ( -3.667 -2.627 0.000) 4.511 3.570 ( -1.536 4.374 0.000) 4.636 3.657 ( -5.883 -2.466 0.000) 6.378 3.771 ( -2.379 1.943 0.000) 3.072 3.896 ( 2.381 1.293 0.000) 2.709 3.901 ( -5.368 1.484 0.000) 5.569 3.997 ( 3.131 -3.140 0.000) 4.434 4.064 ( -2.129 -3.841 0.000) 4.391 4.102 ( 1.616 2.285 0.000) 2.799 4.188 ( -1.498 -1.658 0.000) 2.235 4.232 ( 5.355 -0.302 0.000) 5.363 4.256 ( 0.063 0.345 0.000) 0.351 4.293 ( 1.541 0.099 0.000) 1.544 4.336 ( 0.673 -6.005 0.000) 6.043 4.378 ( -4.151 0.013 0.000) 4.151 4.388 ( 2.985 9.478 0.000) 9.937 4.444 ( -0.531 0.084 0.000) 0.538 4.556 ( 1.594 1.758 0.000) 2.373 4.610 ( 7.622 -2.730 0.000) 8.096 4.687 ( -1.368 -1.398 0.000) 1.956 4.728 ( -2.120 -2.497 0.000) 3.276 4.758 ( 0.774 4.090 0.000) 4.162 4.781 ( 0.636 -0.999 0.000) 1.184 4.896 ( -3.849 -2.632 0.000) 4.663 5.029 ( 3.241 2.692 0.000) 4.214 5.078 ( 0.498 0.324 0.000) 0.594 5.099 ( -1.889 1.535 0.000) 2.434 5.113 ( -1.423 1.324 0.000) 1.944 5.197 ( 1.150 -2.796 0.000) 3.023 5.261 ( -6.199 -2.996 0.000) 6.885 5.319 ( -2.444 3.562 0.000) 4.320 5.401 ( 3.001 -0.004 0.000) 3.001 5.452 ( -0.280 -0.200 0.000) 0.344 5.585 ( 0.181 -1.582 0.000) 1.593 5.599 ( -2.734 -0.933 0.000) 2.888 5.617 ( -1.595 1.222 0.000) 2.009 5.667 ( 3.245 1.750 0.000) 3.687 5.733 ( -2.573 -1.417 0.000) 2.937 5.745 ( 4.093 -0.285 0.000) 4.102 5.811 ( 0.112 -1.209 0.000) 1.214 5.880 ( 4.153 0.930 0.000) 4.256 5.926 ( 0.630 -0.526 0.000) 0.821 5.981 ( -2.335 -1.304 0.000) 2.675 6.012 ( 0.405 2.969 0.000) 2.996 6.132 ( 1.292 -2.142 0.000) 2.501 6.134 ( -1.914 0.705 0.000) 2.039 6.190 ( 6.043 1.123 0.000) 6.146 6.222 ( -0.755 -0.848 0.000) 1.135 6.270 ( 4.876 0.311 0.000) 4.886 6.430 ( 1.164 -0.077 0.000) 1.166 6.475 ( -0.287 0.526 0.000) 0.599 6.723 ( 0.295 0.253 0.000) 0.389 6.792 ( -1.087 0.077 0.000) 1.089 7.063 ( -0.035 -0.157 0.000) 0.160 7.275 ( -4.324 0.211 0.000) 4.329 8.402 ( 1.214 -0.517 0.000) 1.319 8.413 ( 0.913 -0.122 0.000) 0.921 8.417 ( 1.160 0.168 0.000) 1.172 8.440 ( 0.249 -0.015 0.000) 0.249 8.649 ( 1.447 0.121 0.000) 1.452 8.664 ( 2.826 -0.101 0.000) 2.828 8.808 ( -2.084 0.033 0.000) 2.084 8.878 ( -2.098 -0.007 0.000) 2.098 10.159 ( -0.074 -0.017 0.000) 0.076 10.162 ( 1.233 0.427 0.000) 1.305 10.208 ( -1.355 -0.567 0.000) 1.469 10.255 ( -1.017 0.026 0.000) 1.017 11.121 ( 0.573 4.124 0.000) 4.163 11.202 ( 2.384 -3.560 0.000) 4.285 11.211 ( 4.507 1.523 0.000) 4.757 11.220 ( -1.985 -0.091 0.000) 1.987 11.423 ( -2.651 -0.954 0.000) 2.817 11.447 ( -0.658 1.015 0.000) 1.210 11.851 ( 1.063 -0.708 0.000) 1.277 11.945 ( 2.317 1.942 0.000) 3.024 12.065 ( -3.131 -0.487 0.000) 3.168 12.147 ( 1.824 0.011 0.000) 1.824 12.152 ( -0.878 0.310 0.000) 0.932 12.461 ( -11.588 -1.721 0.000) 11.716 12.595 ( 1.492 -3.418 0.000) 3.730 12.861 ( -6.094 5.694 0.000) 8.340 13.011 ( 4.857 -4.251 0.000) 6.454 13.119 ( 0.218 0.995 0.000) 1.018 13.287 ( 4.027 0.390 0.000) 4.046 13.390 ( -0.789 -0.030 0.000) 0.789 14.203 ( 1.044 0.048 0.000) 1.045 14.243 ( 1.242 -0.019 0.000) 1.242 14.285 ( 8.811 -0.042 0.000) 8.812 14.414 ( 2.501 -0.380 0.000) 2.530 14.643 ( -1.773 0.054 0.000) 1.774 14.868 ( -5.257 0.117 0.000) 5.259 15.174 ( 1.134 -0.129 0.000) 1.141 15.175 ( 0.878 0.903 0.000) 1.259 15.371 ( -1.517 0.132 0.000) 1.523 15.405 ( -1.857 -0.951 0.000) 2.086 15.739 ( 0.693 -0.328 0.000) 0.767 15.744 ( 1.082 0.303 0.000) 1.124 15.785 ( -0.093 0.039 0.000) 0.101 15.820 ( -1.316 -0.055 0.000) 1.317 19.771 ( 1.192 -0.594 0.000) 1.332 19.879 ( -1.976 0.180 0.000) 1.984 19.908 ( 0.362 -0.081 0.000) 0.371 19.919 ( -0.019 0.086 0.000) 0.088 19.941 ( 0.218 0.848 0.000) 0.875 19.943 ( 0.957 -0.280 0.000) 0.997 20.493 ( 1.556 -0.094 0.000) 1.559 20.693 ( -3.174 0.006 0.000) 3.174 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 11.982 1.545 0.000) 12.082 0.557 ( 9.391 -2.185 0.000) 9.642 0.721 ( -7.875 -3.675 0.000) 8.690 0.762 ( -6.954 1.090 0.000) 7.039 0.838 ( -2.913 1.822 0.000) 3.435 0.863 ( -3.584 2.213 0.000) 4.212 1.061 ( 16.211 -1.691 0.000) 16.299 1.148 ( -0.547 0.193 0.000) 0.580 1.205 ( 1.002 1.639 0.000) 1.921 1.354 ( -6.421 4.680 0.000) 7.945 1.372 ( 3.228 0.645 0.000) 3.292 1.395 ( 0.754 -6.108 0.000) 6.154 1.507 ( -0.783 0.327 0.000) 0.848 1.526 ( -2.706 -3.708 0.000) 4.591 1.619 ( 0.606 -0.161 0.000) 0.627 1.637 ( -0.778 0.889 0.000) 1.181 1.658 ( 2.328 4.926 0.000) 5.448 1.727 ( -3.114 -4.684 0.000) 5.624 1.840 ( -1.006 0.071 0.000) 1.008 1.840 ( -1.272 1.011 0.000) 1.625 2.035 ( 5.535 5.083 0.000) 7.514 2.128 ( -2.879 -2.720 0.000) 3.960 2.214 ( 5.020 1.883 0.000) 5.361 2.295 ( -1.760 -1.989 0.000) 2.656 2.317 ( 11.390 -3.565 0.000) 11.935 2.533 ( -8.090 3.483 0.000) 8.808 2.698 ( 7.480 -1.140 0.000) 7.566 2.787 ( 0.415 2.306 0.000) 2.343 2.791 ( 7.812 -0.842 0.000) 7.857 2.964 ( 7.387 -0.120 0.000) 7.388 2.971 ( -6.186 -1.159 0.000) 6.294 2.983 ( -2.129 -1.686 0.000) 2.715 3.028 ( -5.824 2.380 0.000) 6.291 3.142 ( -5.360 -2.117 0.000) 5.763 3.332 ( -1.491 0.006 0.000) 1.491 3.353 ( -2.630 -0.766 0.000) 2.740 3.367 ( -5.697 2.147 0.000) 6.088 3.437 ( -12.271 0.149 0.000) 12.272 3.535 ( 0.881 -4.959 0.000) 5.036 3.547 ( -0.798 4.655 0.000) 4.723 3.783 ( 2.335 5.649 0.000) 6.112 3.831 ( -2.473 -5.529 0.000) 6.057 3.959 ( 3.276 2.593 0.000) 4.178 4.016 ( -2.588 -3.967 0.000) 4.736 4.075 ( 4.129 1.818 0.000) 4.511 4.133 ( -0.386 -3.562 0.000) 3.582 4.174 ( 1.304 2.930 0.000) 3.207 4.244 ( -4.407 -1.935 0.000) 4.813 4.280 ( 1.770 -0.092 0.000) 1.772 4.315 ( -0.270 1.275 0.000) 1.304 4.337 ( 1.358 -2.034 0.000) 2.446 4.356 ( 0.538 -1.445 0.000) 1.542 4.449 ( 2.608 3.458 0.000) 4.331 4.461 ( 1.462 2.916 0.000) 3.262 4.568 ( 0.767 3.402 0.000) 3.488 4.625 ( -4.167 -3.493 0.000) 5.437 4.689 ( 0.946 -5.107 0.000) 5.194 4.707 ( -0.471 3.451 0.000) 3.483 4.810 ( 4.104 -2.863 0.000) 5.004 4.830 ( 3.792 2.875 0.000) 4.759 4.854 ( -0.741 -4.681 0.000) 4.740 4.944 ( -7.626 3.586 0.000) 8.427 5.080 ( 0.081 0.904 0.000) 0.908 5.103 ( -1.805 0.254 0.000) 1.823 5.117 ( 3.297 3.265 0.000) 4.640 5.172 ( -2.833 -3.952 0.000) 4.863 5.233 ( 1.957 -3.541 0.000) 4.046 5.271 ( -2.164 4.066 0.000) 4.606 5.461 ( 2.409 0.889 0.000) 2.568 5.484 ( 3.917 -1.198 0.000) 4.096 5.527 ( -4.033 -0.636 0.000) 4.083 5.561 ( -3.674 1.579 0.000) 3.999 5.614 ( 2.718 -0.315 0.000) 2.736 5.677 ( -3.216 -1.550 0.000) 3.570 5.740 ( 3.517 3.136 0.000) 4.713 5.794 ( -1.863 -3.369 0.000) 3.850 5.838 ( 4.913 0.066 0.000) 4.913 5.923 ( -3.460 -0.740 0.000) 3.538 5.933 ( 0.888 3.191 0.000) 3.312 5.934 ( 0.304 -2.421 0.000) 2.440 6.034 ( 2.151 0.602 0.000) 2.233 6.088 ( -2.799 1.057 0.000) 2.992 6.165 ( 1.850 -0.815 0.000) 2.021 6.199 ( -1.485 -0.780 0.000) 1.677 6.314 ( 5.106 0.471 0.000) 5.128 6.348 ( 1.893 0.359 0.000) 1.927 6.450 ( 0.704 -0.230 0.000) 0.741 6.464 ( -0.833 0.272 0.000) 0.876 6.735 ( 1.054 0.124 0.000) 1.061 6.764 ( -1.632 0.194 0.000) 1.643 7.086 ( 2.771 -0.593 0.000) 2.834 7.172 ( -5.470 0.513 0.000) 5.494 8.425 ( 0.916 -0.511 0.000) 1.048 8.430 ( 0.511 0.027 0.000) 0.512 8.436 ( 0.636 0.266 0.000) 0.689 8.443 ( -0.038 -0.086 0.000) 0.094 8.692 ( 2.841 0.089 0.000) 2.842 8.737 ( 4.272 -0.034 0.000) 4.272 8.754 ( -3.186 0.007 0.000) 3.186 8.819 ( -3.752 -0.019 0.000) 3.752 10.161 ( 0.420 -0.143 0.000) 0.443 10.177 ( -1.042 1.182 0.000) 1.575 10.195 ( 1.506 -1.303 0.000) 1.991 10.228 ( -1.611 0.198 0.000) 1.623 11.140 ( 1.372 2.819 0.000) 3.135 11.176 ( -2.190 -0.972 0.000) 2.396 11.268 ( 4.116 -1.470 0.000) 4.371 11.319 ( 5.626 0.702 0.000) 5.669 11.353 ( -4.195 -0.071 0.000) 4.195 11.410 ( -3.304 0.397 0.000) 3.327 11.892 ( 3.334 0.273 0.000) 3.345 11.979 ( -5.015 -0.895 0.000) 5.094 12.017 ( 4.859 2.757 0.000) 5.587 12.115 ( -3.795 -1.208 0.000) 3.983 12.190 ( 2.390 0.128 0.000) 2.393 12.264 ( -6.685 -1.915 0.000) 6.954 12.644 ( 3.616 -6.168 0.000) 7.149 12.738 ( -5.819 7.233 0.000) 9.283 13.086 ( 2.650 -3.549 0.000) 4.429 13.117 ( -0.632 2.131 0.000) 2.223 13.346 ( 1.964 0.402 0.000) 2.004 13.373 ( -0.980 -0.114 0.000) 0.986 14.229 ( 1.422 0.107 0.000) 1.426 14.251 ( -0.564 -0.103 0.000) 0.573 14.493 ( 4.954 -0.464 0.000) 4.976 14.499 ( 11.834 -0.047 0.000) 11.834 14.586 ( -4.021 0.267 0.000) 4.029 14.718 ( -9.741 0.109 0.000) 9.742 15.196 ( 0.926 1.439 0.000) 1.711 15.198 ( 0.874 -0.908 0.000) 1.260 15.345 ( -0.529 0.929 0.000) 1.069 15.363 ( -2.049 -1.505 0.000) 2.542 15.758 ( 1.212 -0.689 0.000) 1.393 15.767 ( 1.097 0.596 0.000) 1.248 15.779 ( -0.599 0.466 0.000) 0.759 15.790 ( -1.517 -0.397 0.000) 1.568 19.801 ( 1.814 -0.828 0.000) 1.994 19.839 ( -2.008 0.591 0.000) 2.093 19.915 ( 0.272 -0.281 0.000) 0.391 19.918 ( -0.085 0.213 0.000) 0.230 19.948 ( 0.396 1.303 0.000) 1.362 19.953 ( 0.064 -0.898 0.000) 0.901 20.540 ( 3.221 -0.102 0.000) 3.222 20.616 ( -4.219 0.046 0.000) 4.219 ======================= Grid point 6 (4/28) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 8.289 7.179 0.000) 10.966 0.561 ( 5.184 16.019 0.000) 16.837 0.663 ( 16.933 6.923 0.000) 18.293 0.784 ( -2.420 1.216 0.000) 2.708 0.873 ( -0.968 -2.649 0.000) 2.820 0.918 ( -2.171 -3.118 0.000) 3.800 0.973 ( -3.092 -3.922 0.000) 4.995 1.177 ( 2.854 -3.380 0.000) 4.424 1.189 ( -2.723 -2.339 0.000) 3.590 1.232 ( -6.079 -0.570 0.000) 6.105 1.354 ( 3.701 4.376 0.000) 5.731 1.486 ( -0.325 -0.184 0.000) 0.374 1.494 ( -4.788 -3.444 0.000) 5.898 1.528 ( -1.705 0.829 0.000) 1.896 1.615 ( -2.061 -1.953 0.000) 2.839 1.631 ( 0.847 -1.967 0.000) 2.142 1.681 ( -1.204 -2.273 0.000) 2.573 1.701 ( -2.576 0.247 0.000) 2.588 1.857 ( 1.131 -1.331 0.000) 1.746 1.878 ( -0.179 0.572 0.000) 0.599 2.022 ( 5.689 1.168 0.000) 5.808 2.028 ( 0.953 -1.085 0.000) 1.444 2.170 ( 6.191 10.727 0.000) 12.386 2.261 ( 4.709 5.516 0.000) 7.252 2.325 ( 0.961 1.938 0.000) 2.163 2.535 ( -0.252 -0.851 0.000) 0.887 2.640 ( 5.456 4.872 0.000) 7.315 2.739 ( 2.753 1.511 0.000) 3.141 2.741 ( -2.470 -2.266 0.000) 3.352 2.881 ( 2.735 2.750 0.000) 3.878 3.007 ( -7.419 -6.967 0.000) 10.178 3.082 ( -1.855 -1.048 0.000) 2.130 3.135 ( -2.186 0.399 0.000) 2.222 3.158 ( -2.869 -5.138 0.000) 5.885 3.353 ( -5.706 -0.972 0.000) 5.788 3.386 ( -5.798 -4.315 0.000) 7.227 3.418 ( -0.281 -4.775 0.000) 4.783 3.467 ( -4.775 -6.409 0.000) 7.992 3.638 ( 0.222 5.569 0.000) 5.574 3.703 ( -2.963 -6.756 0.000) 7.377 3.726 ( 1.434 -6.993 0.000) 7.139 3.852 ( -2.991 -0.043 0.000) 2.991 3.916 ( 3.117 1.437 0.000) 3.433 3.991 ( -6.357 0.155 0.000) 6.359 4.029 ( 0.863 2.833 0.000) 2.962 4.103 ( -0.365 -1.226 0.000) 1.279 4.223 ( -0.644 3.646 0.000) 3.703 4.253 ( 2.211 -1.804 0.000) 2.854 4.271 ( 3.798 3.549 0.000) 5.198 4.285 ( 0.762 1.496 0.000) 1.678 4.352 ( 1.604 3.247 0.000) 3.622 4.386 ( -5.297 0.471 0.000) 5.318 4.412 ( 4.696 -2.661 0.000) 5.397 4.497 ( 8.169 1.132 0.000) 8.247 4.511 ( -0.138 -3.250 0.000) 3.253 4.648 ( -0.928 5.460 0.000) 5.538 4.675 ( -3.638 -2.432 0.000) 4.376 4.720 ( 0.032 3.279 0.000) 3.279 4.763 ( 1.362 -0.885 0.000) 1.625 4.834 ( 4.567 3.564 0.000) 5.793 4.861 ( -4.871 -0.161 0.000) 4.873 5.062 ( -0.866 -1.861 0.000) 2.053 5.062 ( 1.250 -3.320 0.000) 3.547 5.074 ( 0.447 -4.184 0.000) 4.208 5.093 ( 1.700 0.171 0.000) 1.708 5.188 ( -3.259 3.153 0.000) 4.535 5.193 ( -6.206 -2.808 0.000) 6.812 5.315 ( 0.626 -3.585 0.000) 3.640 5.395 ( -0.404 -0.191 0.000) 0.447 5.445 ( 0.036 0.516 0.000) 0.517 5.544 ( -1.552 -1.038 0.000) 1.867 5.553 ( -3.478 -2.686 0.000) 4.394 5.599 ( -1.715 -3.122 0.000) 3.562 5.689 ( -4.619 -2.298 0.000) 5.159 5.711 ( 4.868 2.122 0.000) 5.311 5.778 ( 2.827 3.821 0.000) 4.753 5.846 ( -1.892 2.963 0.000) 3.516 5.891 ( 4.213 0.030 0.000) 4.213 5.969 ( 1.297 2.718 0.000) 3.012 5.982 ( -0.881 0.629 0.000) 1.083 6.065 ( 6.317 -0.183 0.000) 6.320 6.119 ( -2.167 3.415 0.000) 4.044 6.133 ( 0.719 -1.396 0.000) 1.571 6.224 ( -1.808 1.118 0.000) 2.126 6.235 ( 4.543 3.203 0.000) 5.559 6.291 ( 3.497 2.125 0.000) 4.092 6.431 ( 0.037 0.265 0.000) 0.267 6.460 ( -0.612 -1.423 0.000) 1.549 6.682 ( -1.429 -1.664 0.000) 2.193 6.758 ( -2.757 -2.932 0.000) 4.025 7.096 ( 2.764 3.200 0.000) 4.229 7.316 ( 0.081 -0.413 0.000) 0.421 8.418 ( 0.930 1.803 0.000) 2.029 8.425 ( 0.952 1.108 0.000) 1.460 8.430 ( 1.277 0.961 0.000) 1.598 8.444 ( 0.379 0.430 0.000) 0.573 8.671 ( 2.258 1.000 0.000) 2.470 8.675 ( 1.106 2.301 0.000) 2.553 8.790 ( -1.669 -1.721 0.000) 2.398 8.859 ( -1.860 -1.839 0.000) 2.616 10.139 ( -0.202 -0.601 0.000) 0.634 10.155 ( -0.361 -0.297 0.000) 0.468 10.223 ( -0.334 0.278 0.000) 0.435 10.246 ( -0.773 -0.868 0.000) 1.162 11.055 ( 1.710 -2.673 0.000) 3.173 11.168 ( -1.172 0.308 0.000) 1.212 11.190 ( -2.801 -2.351 0.000) 3.657 11.359 ( 6.725 6.203 0.000) 9.148 11.362 ( -4.089 -3.852 0.000) 5.618 11.493 ( 2.310 1.797 0.000) 2.927 11.877 ( 0.188 2.684 0.000) 2.690 11.920 ( 2.555 -2.520 0.000) 3.589 12.048 ( -2.600 -1.423 0.000) 2.964 12.135 ( -1.426 -1.577 0.000) 2.126 12.162 ( 1.102 1.283 0.000) 1.692 12.344 ( -10.780 -7.974 0.000) 13.409 12.597 ( -1.762 4.383 0.000) 4.724 12.854 ( 3.596 -8.923 0.000) 9.620 12.996 ( -4.030 5.306 0.000) 6.663 13.100 ( -0.164 -1.984 0.000) 1.991 13.337 ( 3.814 3.336 0.000) 5.067 13.411 ( 0.631 0.607 0.000) 0.875 14.190 ( 0.002 -0.077 0.000) 0.077 14.247 ( -0.031 0.045 0.000) 0.055 14.395 ( 9.066 9.119 0.000) 12.858 14.431 ( 2.217 2.772 0.000) 3.549 14.633 ( -1.053 -1.246 0.000) 1.632 14.871 ( -1.930 -1.949 0.000) 2.743 15.181 ( 1.655 -0.107 0.000) 1.658 15.187 ( 1.050 1.572 0.000) 1.891 15.353 ( -1.292 -1.819 0.000) 2.231 15.396 ( -2.288 -0.541 0.000) 2.351 15.741 ( 0.353 0.634 0.000) 0.725 15.760 ( 1.330 1.125 0.000) 1.742 15.783 ( -0.078 -0.158 0.000) 0.176 15.832 ( -0.266 -0.161 0.000) 0.311 19.758 ( -0.473 0.438 0.000) 0.644 19.857 ( -1.626 -2.057 0.000) 2.623 19.912 ( 0.194 0.445 0.000) 0.486 19.921 ( 0.170 -0.039 0.000) 0.175 19.944 ( 0.924 -0.529 0.000) 1.065 19.950 ( 0.125 0.819 0.000) 0.829 20.500 ( 0.861 1.019 0.000) 1.334 20.662 ( -2.849 -2.874 0.000) 4.047 ======================= Grid point 7 (5/28) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 11.822 3.454 0.000) 12.316 0.599 ( -1.707 1.356 0.000) 2.180 0.701 ( -1.767 3.579 0.000) 3.991 0.819 ( -5.944 -0.267 0.000) 5.950 0.874 ( -1.434 1.356 0.000) 1.974 0.879 ( -4.270 1.828 0.000) 4.645 1.016 ( 13.154 -1.670 0.000) 13.260 1.120 ( -2.607 -4.256 0.000) 4.991 1.159 ( 0.113 -3.422 0.000) 3.424 1.196 ( -3.405 -8.234 0.000) 8.910 1.398 ( -1.291 -4.662 0.000) 4.838 1.483 ( 0.588 4.961 0.000) 4.995 1.485 ( 5.065 5.046 0.000) 7.150 1.512 ( -0.361 1.362 0.000) 1.409 1.564 ( -2.310 -7.076 0.000) 7.444 1.603 ( -1.579 -4.238 0.000) 4.522 1.659 ( -2.417 1.263 0.000) 2.727 1.714 ( 3.189 0.632 0.000) 3.251 1.851 ( -0.843 0.493 0.000) 0.977 1.857 ( -2.287 1.887 0.000) 2.965 2.038 ( -0.261 -3.811 0.000) 3.820 2.119 ( 2.187 -0.812 0.000) 2.333 2.309 ( 7.604 4.384 0.000) 8.778 2.314 ( -1.282 3.766 0.000) 3.978 2.335 ( 2.589 6.171 0.000) 6.692 2.530 ( -1.876 -2.915 0.000) 3.466 2.718 ( 0.261 1.465 0.000) 1.488 2.794 ( 9.568 3.865 0.000) 10.319 2.829 ( -0.313 2.284 0.000) 2.305 2.905 ( 3.746 -2.792 0.000) 4.673 2.988 ( 5.201 1.777 0.000) 5.496 2.993 ( -3.555 1.824 0.000) 3.996 3.040 ( -6.463 -2.234 0.000) 6.839 3.106 ( -3.794 -1.316 0.000) 4.016 3.296 ( -0.127 -3.529 0.000) 3.531 3.300 ( -1.680 -4.027 0.000) 4.363 3.324 ( -8.217 -5.757 0.000) 10.033 3.345 ( -6.764 -3.602 0.000) 7.663 3.531 ( -4.444 0.393 0.000) 4.461 3.643 ( -2.142 -8.846 0.000) 9.102 3.780 ( -3.333 7.809 0.000) 8.490 3.831 ( 4.264 -2.489 0.000) 4.937 3.931 ( 0.535 1.355 0.000) 1.457 3.963 ( 2.150 -0.832 0.000) 2.305 4.085 ( -1.311 -0.984 0.000) 1.639 4.093 ( 4.279 0.638 0.000) 4.327 4.242 ( 2.598 2.962 0.000) 3.940 4.255 ( -6.251 1.272 0.000) 6.379 4.290 ( 1.427 1.141 0.000) 1.827 4.316 ( -0.888 -0.257 0.000) 0.924 4.331 ( 2.540 -0.771 0.000) 2.654 4.371 ( 1.433 3.032 0.000) 3.354 4.530 ( 1.807 1.204 0.000) 2.172 4.537 ( -4.438 1.931 0.000) 4.840 4.544 ( 6.004 -1.830 0.000) 6.276 4.590 ( -3.619 1.182 0.000) 3.807 4.679 ( -3.184 2.142 0.000) 3.837 4.708 ( 7.026 -2.652 0.000) 7.510 4.778 ( -2.671 -0.553 0.000) 2.727 4.780 ( 0.374 1.497 0.000) 1.543 4.933 ( 4.180 5.467 0.000) 6.882 5.006 ( -3.978 1.625 0.000) 4.297 5.057 ( 0.227 -3.461 0.000) 3.468 5.072 ( -2.411 -2.702 0.000) 3.621 5.087 ( -4.030 -3.200 0.000) 5.146 5.152 ( -0.070 -1.028 0.000) 1.031 5.161 ( 3.935 -1.639 0.000) 4.263 5.298 ( -1.999 -1.924 0.000) 2.774 5.423 ( 3.600 -4.667 0.000) 5.894 5.468 ( 1.794 0.217 0.000) 1.807 5.482 ( -3.817 -3.360 0.000) 5.085 5.555 ( -2.573 -3.543 0.000) 4.379 5.558 ( 2.529 -2.956 0.000) 3.890 5.590 ( -4.506 -3.132 0.000) 5.487 5.801 ( -2.411 2.807 0.000) 3.700 5.806 ( 3.915 2.379 0.000) 4.581 5.847 ( 3.895 1.925 0.000) 4.345 5.946 ( -2.840 1.818 0.000) 3.372 5.972 ( -0.489 3.382 0.000) 3.417 5.978 ( 3.860 1.188 0.000) 4.039 6.077 ( -1.507 1.664 0.000) 2.245 6.145 ( -0.638 3.906 0.000) 3.958 6.170 ( 3.767 2.744 0.000) 4.660 6.175 ( -1.848 -1.011 0.000) 2.107 6.328 ( 3.772 0.752 0.000) 3.847 6.358 ( 1.723 0.649 0.000) 1.841 6.431 ( 0.011 -1.361 0.000) 1.361 6.441 ( -1.177 -2.356 0.000) 2.634 6.675 ( 0.487 -3.534 0.000) 3.568 6.704 ( -2.364 -4.109 0.000) 4.740 7.164 ( 4.113 6.238 0.000) 7.472 7.265 ( -4.275 5.212 0.000) 6.741 8.438 ( 0.865 1.636 0.000) 1.851 8.445 ( 0.768 1.293 0.000) 1.504 8.450 ( 0.130 0.798 0.000) 0.808 8.451 ( 0.667 1.028 0.000) 1.226 8.704 ( 1.931 1.080 0.000) 2.213 8.735 ( 3.782 -0.148 0.000) 3.785 8.748 ( -2.466 -0.579 0.000) 2.534 8.807 ( -3.298 -1.153 0.000) 3.493 10.146 ( 0.417 -1.822 0.000) 1.869 10.147 ( -0.369 -1.017 0.000) 1.082 10.213 ( -0.107 0.898 0.000) 0.905 10.229 ( -0.780 -0.172 0.000) 0.799 11.123 ( -3.603 -3.219 0.000) 4.831 11.135 ( 3.068 -5.543 0.000) 6.335 11.157 ( 2.348 -0.966 0.000) 2.539 11.276 ( -4.498 -4.294 0.000) 6.218 11.466 ( 3.843 7.503 0.000) 8.430 11.511 ( -0.725 5.521 0.000) 5.568 11.903 ( 3.064 0.466 0.000) 3.099 11.975 ( -4.498 1.016 0.000) 4.611 12.013 ( 6.146 -2.658 0.000) 6.696 12.041 ( -6.983 -5.475 0.000) 8.874 12.173 ( -0.236 -1.915 0.000) 1.930 12.213 ( -1.928 -2.958 0.000) 3.531 12.597 ( 2.326 3.438 0.000) 4.151 12.844 ( -5.899 0.919 0.000) 5.970 12.983 ( 3.660 -3.710 0.000) 5.212 13.096 ( -0.574 -3.410 0.000) 3.458 13.392 ( 1.620 2.914 0.000) 3.333 13.411 ( -0.493 2.443 0.000) 2.492 14.206 ( 1.421 -1.424 0.000) 2.011 14.233 ( -1.319 -1.384 0.000) 1.912 14.503 ( 4.492 2.034 0.000) 4.931 14.574 ( 2.424 3.832 0.000) 4.535 14.615 ( 4.848 4.308 0.000) 6.486 14.776 ( -7.316 3.637 0.000) 8.171 15.201 ( -0.007 1.361 0.000) 1.361 15.224 ( 2.269 0.784 0.000) 2.400 15.334 ( -3.355 -0.864 0.000) 3.464 15.340 ( 0.467 -1.435 0.000) 1.509 15.755 ( 1.028 0.457 0.000) 1.125 15.778 ( -0.551 0.016 0.000) 0.551 15.786 ( 1.239 1.139 0.000) 1.683 15.809 ( -1.496 1.190 0.000) 1.911 19.770 ( 1.563 -1.524 0.000) 2.183 19.822 ( -1.895 -2.156 0.000) 2.870 19.916 ( 0.192 0.247 0.000) 0.313 19.925 ( 0.281 0.094 0.000) 0.296 19.943 ( -0.732 0.359 0.000) 0.815 19.960 ( 0.564 -0.159 0.000) 0.586 20.533 ( 2.484 -0.388 0.000) 2.514 20.596 ( -3.528 -1.850 0.000) 3.984 ======================= Grid point 8 (6/28) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -8.134 2.665 0.000) 8.560 0.717 ( 0.223 9.713 0.000) 9.716 0.740 ( -1.158 -4.627 0.000) 4.770 0.762 ( 5.256 -0.983 0.000) 5.347 0.812 ( 3.602 1.401 0.000) 3.865 0.870 ( 2.958 3.654 0.000) 4.701 1.009 ( -12.831 -5.804 0.000) 14.083 1.122 ( 0.802 -2.578 0.000) 2.700 1.167 ( 2.012 -0.964 0.000) 2.231 1.207 ( 2.857 -7.217 0.000) 7.762 1.439 ( 3.926 -2.098 0.000) 4.452 1.439 ( -3.042 5.062 0.000) 5.906 1.492 ( -2.725 -8.935 0.000) 9.341 1.539 ( 0.164 4.507 0.000) 4.510 1.553 ( 2.755 -0.316 0.000) 2.773 1.584 ( -0.316 -4.678 0.000) 4.689 1.649 ( 1.700 1.176 0.000) 2.068 1.774 ( -3.912 -1.504 0.000) 4.191 1.803 ( 3.073 1.731 0.000) 3.527 1.862 ( 1.504 2.232 0.000) 2.692 2.032 ( -0.207 2.199 0.000) 2.209 2.078 ( -4.369 -4.280 0.000) 6.116 2.308 ( -0.135 6.251 0.000) 6.252 2.350 ( -1.785 2.464 0.000) 3.043 2.406 ( -9.510 4.217 0.000) 10.403 2.462 ( 6.988 -2.276 0.000) 7.349 2.749 ( -6.359 3.736 0.000) 7.375 2.751 ( 1.567 0.403 0.000) 1.617 2.811 ( -7.720 1.871 0.000) 7.944 2.904 ( 1.854 -3.145 0.000) 3.651 2.982 ( -6.553 1.768 0.000) 6.787 3.024 ( 2.787 1.186 0.000) 3.029 3.043 ( 6.360 0.202 0.000) 6.363 3.159 ( 1.873 -1.331 0.000) 2.298 3.261 ( 4.574 -4.850 0.000) 6.667 3.280 ( 5.510 -5.557 0.000) 7.826 3.335 ( 3.687 -1.911 0.000) 4.153 3.355 ( 4.792 -4.215 0.000) 6.382 3.528 ( 5.223 -3.762 0.000) 6.437 3.628 ( 1.166 -6.573 0.000) 6.675 3.723 ( -2.992 8.167 0.000) 8.698 3.861 ( -0.061 -3.335 0.000) 3.335 3.953 ( -0.598 5.766 0.000) 5.797 4.000 ( 1.135 -4.159 0.000) 4.311 4.061 ( -0.890 -0.099 0.000) 0.896 4.121 ( -2.960 -1.700 0.000) 3.414 4.199 ( 2.499 2.668 0.000) 3.655 4.282 ( -2.206 0.261 0.000) 2.221 4.306 ( 0.704 1.870 0.000) 1.998 4.316 ( 3.703 1.884 0.000) 4.155 4.353 ( -3.563 0.180 0.000) 3.567 4.367 ( 1.115 -1.788 0.000) 2.107 4.450 ( -3.480 2.973 0.000) 4.577 4.517 ( -3.443 -0.050 0.000) 3.444 4.522 ( -1.685 6.968 0.000) 7.169 4.630 ( 2.181 -2.936 0.000) 3.657 4.680 ( 2.689 -1.109 0.000) 2.909 4.753 ( -0.331 0.166 0.000) 0.370 4.777 ( -1.416 1.917 0.000) 2.383 4.834 ( 4.073 -3.615 0.000) 5.446 4.917 ( -4.847 5.016 0.000) 6.975 4.967 ( 2.198 3.219 0.000) 3.898 5.039 ( -0.338 -2.554 0.000) 2.577 5.055 ( -0.712 -2.024 0.000) 2.145 5.077 ( 2.042 -1.245 0.000) 2.391 5.158 ( 0.907 -4.866 0.000) 4.950 5.236 ( 3.791 0.586 0.000) 3.836 5.250 ( -2.766 -2.443 0.000) 3.690 5.412 ( -2.509 -4.055 0.000) 4.769 5.489 ( -3.477 -0.293 0.000) 3.489 5.497 ( 3.086 -3.215 0.000) 4.457 5.522 ( 3.994 -2.439 0.000) 4.680 5.542 ( -0.822 -3.713 0.000) 3.803 5.627 ( 3.848 -4.579 0.000) 5.981 5.754 ( -2.291 3.780 0.000) 4.420 5.861 ( 1.721 1.097 0.000) 2.041 5.868 ( -4.659 2.552 0.000) 5.312 5.896 ( 0.152 1.350 0.000) 1.359 5.972 ( 1.030 1.920 0.000) 2.179 6.008 ( -1.088 2.442 0.000) 2.673 6.089 ( 2.589 0.923 0.000) 2.749 6.091 ( -3.091 5.374 0.000) 6.199 6.167 ( -0.684 -0.162 0.000) 0.703 6.222 ( 1.489 1.826 0.000) 2.356 6.321 ( -4.610 1.202 0.000) 4.764 6.345 ( -1.998 0.198 0.000) 2.008 6.435 ( 0.059 -1.561 0.000) 1.562 6.439 ( 0.766 -1.899 0.000) 2.048 6.674 ( -0.613 -3.413 0.000) 3.468 6.702 ( 2.302 -3.972 0.000) 4.591 7.174 ( -4.509 5.985 0.000) 7.493 7.254 ( 4.666 5.412 0.000) 7.146 8.443 ( -0.436 1.141 0.000) 1.221 8.446 ( -0.555 1.254 0.000) 1.372 8.448 ( -0.750 1.345 0.000) 1.539 8.452 ( -0.334 0.816 0.000) 0.881 8.701 ( -2.054 1.030 0.000) 2.298 8.737 ( -3.631 -0.099 0.000) 3.632 8.748 ( 2.380 -0.553 0.000) 2.443 8.808 ( 3.305 -1.160 0.000) 3.503 10.140 ( -0.348 -1.546 0.000) 1.584 10.150 ( 0.149 -1.061 0.000) 1.071 10.221 ( 0.038 0.553 0.000) 0.554 10.225 ( 1.076 -0.111 0.000) 1.081 11.061 ( -2.383 -2.742 0.000) 3.632 11.151 ( 1.255 -3.069 0.000) 3.316 11.198 ( -2.925 -2.937 0.000) 4.145 11.267 ( 5.736 -4.654 0.000) 7.386 11.461 ( -4.161 7.852 0.000) 8.887 11.507 ( 0.495 5.532 0.000) 5.554 11.902 ( -1.615 1.225 0.000) 2.027 11.942 ( -3.628 -3.048 0.000) 4.738 11.986 ( 4.577 -0.711 0.000) 4.632 12.118 ( 1.578 -0.005 0.000) 1.578 12.189 ( -1.224 -0.510 0.000) 1.326 12.194 ( 5.518 -9.095 0.000) 10.638 12.691 ( 6.933 3.468 0.000) 7.752 12.713 ( -6.656 0.403 0.000) 6.668 13.053 ( 2.944 -2.747 0.000) 4.026 13.069 ( -2.277 -4.118 0.000) 4.705 13.390 ( -1.792 3.262 0.000) 3.722 13.410 ( 0.451 2.313 0.000) 2.356 14.204 ( -1.334 -1.379 0.000) 1.919 14.235 ( 1.241 -1.427 0.000) 1.890 14.510 ( -4.527 1.753 0.000) 4.854 14.578 ( -0.743 3.497 0.000) 3.575 14.604 ( -6.183 4.636 0.000) 7.728 14.778 ( 7.182 3.854 0.000) 8.150 15.189 ( -0.853 0.926 0.000) 1.259 15.230 ( -2.194 2.099 0.000) 3.036 15.311 ( 1.736 -2.132 0.000) 2.750 15.369 ( 1.920 -1.120 0.000) 2.223 15.760 ( -1.157 0.193 0.000) 1.173 15.775 ( 0.779 0.195 0.000) 0.803 15.783 ( -1.167 1.361 0.000) 1.793 15.811 ( 1.375 1.048 0.000) 1.729 19.784 ( -1.858 -2.015 0.000) 2.740 19.811 ( 2.385 -1.865 0.000) 3.028 19.919 ( 0.130 0.184 0.000) 0.226 19.925 ( -0.850 -0.194 0.000) 0.872 19.933 ( 0.426 0.857 0.000) 0.957 19.963 ( -0.316 -0.036 0.000) 0.318 20.535 ( -2.500 -0.433 0.000) 2.537 20.595 ( 3.606 -1.845 0.000) 4.050 ======================= Grid point 12 (7/28) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 6.509 1.406 0.000) 6.659 0.616 ( -5.040 1.785 0.000) 5.347 0.695 ( -5.092 -5.766 0.000) 7.693 0.699 ( -5.244 -5.212 0.000) 7.394 0.924 ( 0.189 3.092 0.000) 3.098 0.953 ( 3.389 -1.776 0.000) 3.827 1.008 ( 9.284 0.642 0.000) 9.306 1.035 ( -4.639 4.035 0.000) 6.148 1.124 ( -1.309 -1.669 0.000) 2.121 1.138 ( -1.887 -0.402 0.000) 1.929 1.307 ( -6.764 -2.550 0.000) 7.228 1.356 ( -5.617 -9.747 0.000) 11.250 1.536 ( 2.229 1.267 0.000) 2.564 1.548 ( -0.132 0.520 0.000) 0.537 1.598 ( 5.606 5.346 0.000) 7.747 1.607 ( 2.003 3.064 0.000) 3.660 1.679 ( 2.413 -3.791 0.000) 4.494 1.718 ( -5.092 1.750 0.000) 5.385 1.858 ( 3.788 1.790 0.000) 4.189 1.910 ( 1.043 1.023 0.000) 1.461 1.990 ( -2.749 0.406 0.000) 2.779 2.045 ( -1.832 -5.014 0.000) 5.338 2.376 ( 1.905 3.139 0.000) 3.672 2.401 ( 1.697 1.752 0.000) 2.439 2.438 ( -1.178 4.646 0.000) 4.793 2.454 ( 1.397 -4.854 0.000) 5.051 2.810 ( 2.203 7.711 0.000) 8.019 2.852 ( 6.573 -1.968 0.000) 6.861 2.900 ( 6.453 4.517 0.000) 7.877 2.902 ( 3.559 4.107 0.000) 5.434 2.995 ( -4.927 -1.668 0.000) 5.202 2.999 ( -3.838 -2.213 0.000) 4.430 3.041 ( 4.547 3.260 0.000) 5.595 3.100 ( -2.997 0.996 0.000) 3.158 3.190 ( -1.846 -5.055 0.000) 5.381 3.204 ( -4.216 -4.051 0.000) 5.847 3.273 ( -1.891 -2.240 0.000) 2.931 3.279 ( -3.901 -2.445 0.000) 4.603 3.405 ( -4.860 -8.963 0.000) 10.195 3.435 ( -8.961 -6.471 0.000) 11.053 3.884 ( 3.844 6.321 0.000) 7.398 3.893 ( 4.872 1.594 0.000) 5.126 3.968 ( 3.523 -0.561 0.000) 3.567 3.994 ( -3.355 4.359 0.000) 5.501 4.073 ( 2.411 -3.548 0.000) 4.290 4.079 ( -3.031 0.778 0.000) 3.129 4.251 ( 2.609 -1.576 0.000) 3.048 4.272 ( -4.179 0.794 0.000) 4.254 4.307 ( 1.792 0.948 0.000) 2.027 4.322 ( -0.316 0.302 0.000) 0.437 4.353 ( -0.609 2.161 0.000) 2.245 4.367 ( 0.959 -2.476 0.000) 2.656 4.508 ( 2.255 -0.203 0.000) 2.264 4.536 ( -3.042 -0.764 0.000) 3.137 4.574 ( 3.891 2.016 0.000) 4.382 4.617 ( -2.566 -0.134 0.000) 2.569 4.684 ( 5.142 0.293 0.000) 5.150 4.723 ( -3.647 1.578 0.000) 3.974 4.810 ( 2.921 1.124 0.000) 3.130 4.821 ( -0.231 2.116 0.000) 2.128 4.987 ( 0.482 -0.063 0.000) 0.486 4.997 ( 0.576 -0.839 0.000) 1.018 5.016 ( 0.761 -1.021 0.000) 1.274 5.017 ( -2.328 -2.472 0.000) 3.396 5.073 ( -1.975 3.435 0.000) 3.963 5.115 ( 4.367 -2.872 0.000) 5.227 5.167 ( -4.632 2.218 0.000) 5.136 5.220 ( -2.254 -5.084 0.000) 5.562 5.355 ( -0.212 -0.723 0.000) 0.753 5.403 ( -4.874 -4.133 0.000) 6.390 5.479 ( -0.284 0.674 0.000) 0.731 5.492 ( -0.856 -1.804 0.000) 1.997 5.526 ( 0.847 -0.240 0.000) 0.881 5.551 ( -2.694 -1.610 0.000) 3.138 5.827 ( 2.683 0.745 0.000) 2.784 5.845 ( -1.118 0.891 0.000) 1.429 5.920 ( 2.512 3.897 0.000) 4.636 5.959 ( 1.406 -1.042 0.000) 1.750 5.995 ( 1.717 1.022 0.000) 1.998 6.016 ( -0.821 1.009 0.000) 1.301 6.106 ( -1.595 1.851 0.000) 2.444 6.116 ( 1.156 -2.684 0.000) 2.922 6.227 ( 3.369 1.274 0.000) 3.601 6.239 ( -0.462 2.383 0.000) 2.427 6.350 ( 1.446 1.980 0.000) 2.452 6.367 ( 1.899 -0.059 0.000) 1.900 6.399 ( -2.093 -1.031 0.000) 2.333 6.405 ( -1.132 -1.371 0.000) 1.778 6.636 ( -0.574 -0.566 0.000) 0.806 6.646 ( -1.594 -1.629 0.000) 2.279 7.271 ( 3.567 4.057 0.000) 5.402 7.312 ( 0.205 -0.284 0.000) 0.350 8.466 ( 0.538 0.729 0.000) 0.906 8.467 ( 0.905 0.461 0.000) 1.015 8.469 ( 0.721 0.790 0.000) 1.070 8.470 ( 0.631 0.918 0.000) 1.114 8.732 ( 1.368 0.567 0.000) 1.481 8.736 ( 0.632 1.347 0.000) 1.488 8.737 ( -0.451 -0.390 0.000) 0.596 8.775 ( -2.020 -2.019 0.000) 2.856 10.125 ( -0.149 -0.347 0.000) 0.378 10.130 ( -0.792 -0.628 0.000) 1.011 10.221 ( -0.183 0.091 0.000) 0.204 10.223 ( -0.104 -0.331 0.000) 0.347 11.064 ( 2.061 -1.109 0.000) 2.341 11.085 ( -2.803 -0.581 0.000) 2.863 11.151 ( -1.241 0.595 0.000) 1.376 11.189 ( -3.135 -4.287 0.000) 5.311 11.578 ( 3.412 3.600 0.000) 4.960 11.589 ( 2.365 2.031 0.000) 3.118 11.893 ( 0.113 -0.603 0.000) 0.613 11.937 ( -4.225 -4.117 0.000) 5.900 11.982 ( 4.940 0.538 0.000) 4.970 12.026 ( -4.694 2.766 0.000) 5.449 12.134 ( 0.800 -4.223 0.000) 4.298 12.148 ( -3.461 -0.685 0.000) 3.528 12.718 ( 1.420 6.787 0.000) 6.934 12.779 ( 2.484 -4.461 0.000) 5.106 12.982 ( -2.846 1.550 0.000) 3.241 13.014 ( -1.621 -4.330 0.000) 4.624 13.434 ( 1.166 1.227 0.000) 1.693 13.440 ( 0.639 0.542 0.000) 0.838 14.192 ( 0.159 0.067 0.000) 0.173 14.206 ( -1.248 -1.150 0.000) 1.697 14.557 ( 2.510 2.722 0.000) 3.703 14.591 ( -0.575 -0.692 0.000) 0.899 14.738 ( 5.944 5.665 0.000) 8.212 14.808 ( -1.141 -0.899 0.000) 1.453 15.229 ( 2.851 0.345 0.000) 2.871 15.248 ( -1.118 2.959 0.000) 3.163 15.295 ( 1.355 -2.675 0.000) 2.998 15.322 ( -3.288 -0.858 0.000) 3.398 15.770 ( 0.724 0.872 0.000) 1.133 15.779 ( 0.035 -0.078 0.000) 0.085 15.805 ( 0.786 0.713 0.000) 1.061 15.817 ( -0.412 -0.353 0.000) 0.543 19.757 ( -0.253 0.239 0.000) 0.348 19.776 ( -1.522 -1.984 0.000) 2.501 19.922 ( -0.013 0.318 0.000) 0.319 19.923 ( 0.193 -0.108 0.000) 0.222 19.952 ( 0.660 -0.327 0.000) 0.736 19.955 ( -0.519 0.380 0.000) 0.644 20.534 ( 0.523 0.609 0.000) 0.803 20.557 ( -1.684 -1.753 0.000) 2.431 ======================= Grid point 25 (8/28) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 0.000 0.000 12.196) 12.196 0.264 ( 0.000 -0.000 12.196) 12.196 0.715 ( 0.000 0.000 32.050) 32.050 0.904 ( 0.000 0.000 5.634) 5.634 0.904 ( 0.000 0.000 5.634) 5.634 1.059 ( -0.000 0.000 6.476) 6.476 1.059 ( 0.000 0.000 6.476) 6.476 1.116 ( 0.000 0.000 2.144) 2.144 1.233 ( 0.000 -0.000 -2.316) 2.316 1.233 ( 0.000 0.000 -2.316) 2.316 1.291 ( 0.000 0.000 2.693) 2.693 1.467 ( 0.000 0.000 -5.639) 5.639 1.567 ( -0.000 0.000 -0.218) 0.218 1.613 ( 0.000 0.000 1.358) 1.358 1.653 ( 0.000 0.000 -1.039) 1.039 1.653 ( 0.000 0.000 -1.039) 1.039 1.671 ( 0.000 0.000 1.978) 1.978 1.855 ( -0.000 0.000 7.320) 7.320 1.865 ( 0.000 -0.000 -4.499) 4.499 1.865 ( 0.000 0.000 -4.499) 4.499 1.918 ( 0.000 0.000 1.870) 1.870 1.967 ( 0.000 0.000 3.838) 3.838 2.043 ( 0.000 -0.000 3.755) 3.755 2.043 ( 0.000 0.000 3.755) 3.755 2.385 ( -0.000 0.000 2.690) 2.690 2.564 ( 0.000 0.000 3.024) 3.024 2.564 ( 0.000 0.000 3.024) 3.024 2.680 ( -0.000 0.000 -2.228) 2.228 2.764 ( 0.000 0.000 -7.324) 7.324 2.787 ( -0.000 0.000 -3.474) 3.474 3.108 ( 0.000 0.000 -0.877) 0.877 3.108 ( 0.000 0.000 -0.877) 0.877 3.248 ( 0.000 0.000 1.009) 1.009 3.284 ( -0.000 0.000 1.679) 1.679 3.360 ( 0.000 -0.000 -3.920) 3.920 3.360 ( -0.000 0.000 -3.920) 3.920 3.562 ( 0.000 0.000 0.230) 0.230 3.622 ( 0.000 -0.000 4.831) 4.831 3.622 ( -0.000 0.000 4.831) 4.831 3.635 ( 0.000 0.000 4.839) 4.839 3.670 ( 0.000 0.000 -6.776) 6.776 3.949 ( -0.000 0.000 0.439) 0.439 3.949 ( 0.000 0.000 0.439) 0.439 3.995 ( 0.000 0.000 3.394) 3.394 4.073 ( 0.000 -0.000 -0.957) 0.957 4.073 ( 0.000 0.000 -0.957) 0.957 4.202 ( 0.000 0.000 3.170) 3.170 4.203 ( -0.000 0.000 -3.975) 3.975 4.285 ( -0.000 0.000 -0.146) 0.146 4.345 ( 0.000 0.000 -0.408) 0.408 4.345 ( 0.000 0.000 -0.408) 0.408 4.421 ( 0.000 0.000 -2.354) 2.354 4.421 ( 0.000 0.000 -2.354) 2.354 4.428 ( 0.000 0.000 1.524) 1.524 4.481 ( -0.000 0.000 -3.735) 3.735 4.678 ( 0.000 0.000 -4.497) 4.497 4.745 ( 0.000 0.000 -1.371) 1.371 4.745 ( 0.000 0.000 -1.371) 1.371 4.756 ( -0.000 0.000 0.943) 0.943 4.825 ( 0.000 0.000 -1.410) 1.410 4.944 ( -0.000 0.000 -2.974) 2.974 4.997 ( 0.000 0.000 0.408) 0.408 4.997 ( 0.000 0.000 0.408) 0.408 5.072 ( 0.000 0.000 -1.314) 1.314 5.175 ( -0.000 0.000 0.061) 0.061 5.175 ( 0.000 0.000 0.061) 0.061 5.315 ( 0.000 0.000 -1.289) 1.289 5.382 ( 0.000 0.000 -0.665) 0.665 5.400 ( 0.000 0.000 1.143) 1.143 5.447 ( 0.000 0.000 -1.042) 1.042 5.552 ( 0.000 0.000 -2.331) 2.331 5.552 ( 0.000 0.000 -2.331) 2.331 5.646 ( 0.000 -0.000 0.936) 0.936 5.646 ( 0.000 0.000 0.936) 0.936 5.750 ( 0.000 0.000 4.656) 4.656 5.799 ( 0.000 0.000 -0.415) 0.415 5.799 ( 0.000 0.000 -0.415) 0.415 5.820 ( 0.000 0.000 3.493) 3.493 5.925 ( 0.000 0.000 0.871) 0.871 6.002 ( 0.000 0.000 -0.655) 0.655 6.002 ( 0.000 0.000 -0.655) 0.655 6.123 ( 0.000 0.000 -2.780) 2.780 6.148 ( 0.000 0.000 2.577) 2.577 6.181 ( 0.000 0.000 -0.229) 0.229 6.237 ( 0.000 0.000 3.701) 3.701 6.237 ( 0.000 0.000 3.701) 3.701 6.406 ( 0.000 0.000 -1.012) 1.012 6.440 ( 0.000 0.000 -3.471) 3.471 6.720 ( -0.000 0.000 -0.070) 0.070 6.720 ( 0.000 0.000 -0.070) 0.070 6.819 ( 0.000 0.000 1.512) 1.512 7.095 ( 0.000 0.000 -3.090) 3.090 8.402 ( 0.000 0.000 1.191) 1.191 8.402 ( 0.000 0.000 -0.028) 0.028 8.402 ( -0.000 0.000 -0.028) 0.028 8.444 ( 0.000 -0.000 0.624) 0.624 8.643 ( 0.000 0.000 0.688) 0.688 8.643 ( 0.000 0.000 0.688) 0.688 8.815 ( 0.000 0.000 -1.200) 1.200 8.870 ( 0.000 -0.000 -2.455) 2.455 10.149 ( 0.000 0.000 0.021) 0.021 10.149 ( 0.000 0.000 0.021) 0.021 10.167 ( 0.000 0.000 0.600) 0.600 10.261 ( 0.000 0.000 -0.787) 0.787 11.103 ( 0.000 0.000 -1.353) 1.353 11.103 ( 0.000 0.000 -1.353) 1.353 11.157 ( 0.000 0.000 -1.485) 1.485 11.158 ( 0.000 -0.000 -0.307) 0.307 11.372 ( 0.000 0.000 -6.439) 6.439 11.372 ( 0.000 0.000 -6.439) 6.439 11.607 ( 0.000 0.000 7.826) 7.826 11.914 ( 0.000 0.000 -0.667) 0.667 11.914 ( 0.000 0.000 -0.667) 0.667 12.078 ( 0.000 0.000 -1.458) 1.458 12.170 ( 0.000 0.000 3.947) 3.947 12.593 ( 0.000 0.000 -1.958) 1.958 12.956 ( 0.000 -0.000 1.526) 1.526 12.956 ( 0.000 0.000 1.526) 1.526 12.969 ( -0.000 -0.000 0.806) 0.806 13.102 ( -0.000 0.000 -1.190) 1.190 13.385 ( 0.000 0.000 -1.191) 1.191 13.385 ( 0.000 0.000 -1.191) 1.191 13.822 ( 0.000 0.000 2.378) 2.378 14.190 ( -0.000 0.000 -0.067) 0.067 14.190 ( 0.000 -0.000 -0.067) 0.067 14.278 ( 0.000 0.000 4.956) 4.956 14.584 ( 0.000 -0.000 -7.248) 7.248 14.880 ( 0.000 0.000 -3.727) 3.727 15.264 ( 0.000 0.000 8.296) 8.296 15.264 ( 0.000 0.000 8.296) 8.296 15.452 ( -0.000 0.000 5.818) 5.818 15.731 ( 0.000 0.000 -0.136) 0.136 15.731 ( 0.000 0.000 -0.136) 0.136 15.779 ( -0.000 0.000 -0.627) 0.627 15.857 ( 0.000 0.000 2.405) 2.405 16.565 ( 0.000 -0.000 -5.049) 5.049 19.758 ( 0.000 0.000 0.044) 0.044 19.758 ( 0.000 -0.000 0.044) 0.044 19.902 ( 0.000 0.000 -0.153) 0.153 19.912 ( -0.000 -0.000 -0.212) 0.212 19.913 ( -0.000 0.000 -0.557) 0.557 19.913 ( -0.000 0.000 -0.557) 0.557 19.979 ( 0.000 0.000 3.952) 3.952 20.672 ( 0.000 0.000 -6.144) 6.144 ======================= Grid point 26 (9/28) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 11.560 -0.924 8.801) 14.558 0.602 ( 19.599 0.593 7.585) 21.024 0.740 ( 3.927 -0.523 23.493) 23.824 0.888 ( -0.658 -1.057 5.749) 5.882 0.913 ( -2.502 -0.392 3.362) 4.210 1.015 ( -1.511 3.524 7.834) 8.722 1.041 ( -2.056 -1.498 7.271) 7.703 1.187 ( 0.307 1.320 1.487) 2.013 1.207 ( -0.777 0.769 -1.064) 1.526 1.255 ( 2.609 -0.243 -2.279) 3.473 1.344 ( 5.365 -1.578 2.354) 6.067 1.487 ( 0.464 -0.013 -1.890) 1.946 1.499 ( -4.501 -0.646 -1.180) 4.698 1.566 ( -3.490 -0.958 -0.178) 3.623 1.600 ( -4.494 -0.812 -2.108) 5.029 1.637 ( -0.928 1.160 0.352) 1.527 1.680 ( -1.039 -0.198 -0.959) 1.428 1.748 ( -3.053 1.208 0.005) 3.283 1.864 ( -0.010 -6.373 -1.965) 6.669 1.885 ( -0.373 1.527 1.309) 2.046 1.942 ( 2.801 6.189 2.134) 7.120 2.080 ( 6.688 2.217 1.067) 7.127 2.112 ( 6.799 0.245 1.623) 6.995 2.152 ( 6.339 -3.541 3.296) 7.974 2.377 ( -0.542 -0.692 4.217) 4.307 2.580 ( 0.630 -0.893 0.864) 1.393 2.596 ( 3.891 1.404 2.611) 4.891 2.699 ( 1.842 -0.016 -3.005) 3.524 2.724 ( -1.728 -0.268 -4.745) 5.057 2.820 ( 3.423 -0.046 -2.940) 4.513 3.051 ( -4.808 0.050 -0.794) 4.873 3.139 ( -0.197 1.184 -1.981) 2.316 3.145 ( -8.853 -2.808 1.051) 9.347 3.177 ( -3.981 2.483 0.381) 4.707 3.363 ( -1.457 -5.096 -1.134) 5.420 3.396 ( -0.842 2.429 -3.307) 4.189 3.466 ( -5.076 4.785 -0.773) 7.019 3.563 ( -4.561 -3.665 1.100) 5.954 3.589 ( -1.200 3.196 1.843) 3.880 3.660 ( -5.620 -3.722 1.886) 7.000 3.744 ( 3.185 -0.435 -0.660) 3.281 3.865 ( -3.556 0.232 0.455) 3.592 3.925 ( 0.602 3.396 0.358) 3.467 4.002 ( -1.268 1.673 1.071) 2.357 4.073 ( -0.793 -4.203 -0.206) 4.283 4.104 ( 3.190 0.688 0.355) 3.283 4.170 ( -2.902 -1.561 -2.322) 4.032 4.221 ( 0.524 -1.858 -1.777) 2.624 4.284 ( 2.024 1.807 -0.920) 2.865 4.295 ( 0.006 -0.983 0.189) 1.001 4.377 ( -0.126 -0.629 0.681) 0.935 4.391 ( -0.263 5.382 -0.074) 5.389 4.411 ( 1.571 -0.454 -2.237) 2.771 4.484 ( -4.648 -0.352 3.794) 6.010 4.522 ( 1.331 0.211 -2.415) 2.766 4.647 ( 3.356 -1.303 1.594) 3.938 4.677 ( -0.714 0.331 -0.669) 1.033 4.719 ( -3.012 -3.204 -0.059) 4.398 4.745 ( 1.445 2.467 -1.031) 3.039 4.792 ( 0.278 -1.250 0.855) 1.539 4.891 ( -3.119 -1.254 -0.712) 3.436 5.008 ( 0.072 0.860 -1.839) 2.032 5.069 ( -0.035 0.878 -2.486) 2.637 5.090 ( 2.523 1.822 0.736) 3.198 5.125 ( -3.383 2.327 1.408) 4.341 5.193 ( 1.635 -2.829 0.113) 3.270 5.257 ( -5.748 -2.587 -0.178) 6.306 5.316 ( -2.084 3.063 -0.106) 3.706 5.395 ( 2.149 -0.344 -0.384) 2.209 5.443 ( -0.009 0.088 -0.864) 0.868 5.556 ( 0.460 -0.345 -1.901) 1.987 5.619 ( -1.405 -2.588 0.744) 3.037 5.624 ( 0.334 0.191 -0.388) 0.546 5.654 ( 2.026 3.008 -0.285) 3.638 5.748 ( -2.838 -1.492 1.451) 3.519 5.787 ( 3.068 0.236 3.686) 4.802 5.811 ( 0.519 -1.031 0.264) 1.184 5.888 ( 3.685 0.568 0.772) 3.807 5.936 ( 0.599 -0.404 0.784) 1.066 5.985 ( -1.421 -1.276 0.314) 1.936 6.024 ( 0.347 2.919 0.657) 3.012 6.131 ( -0.234 -0.633 -0.480) 0.829 6.154 ( 0.646 -1.445 1.521) 2.196 6.184 ( 4.607 1.407 -0.184) 4.820 6.244 ( -0.322 -0.316 2.299) 2.343 6.285 ( 3.457 0.214 1.462) 3.760 6.418 ( 0.948 -0.124 -1.159) 1.502 6.442 ( 0.188 0.356 -2.926) 2.954 6.724 ( 0.420 0.289 0.053) 0.513 6.805 ( -1.322 -0.433 1.031) 1.731 6.938 ( 8.064 0.431 -9.915) 12.787 7.106 ( 0.660 -0.256 -6.297) 6.337 8.407 ( 0.843 0.101 0.288) 0.896 8.413 ( 0.908 -0.549 -0.163) 1.074 8.419 ( 1.053 0.327 0.454) 1.192 8.440 ( -0.099 -0.021 0.377) 0.390 8.658 ( 1.438 -0.018 0.754) 1.624 8.671 ( 2.636 0.008 0.567) 2.696 8.798 ( -1.695 -0.009 -0.860) 1.901 8.854 ( -1.541 -0.005 -1.990) 2.517 10.151 ( 0.067 0.183 -0.300) 0.358 10.173 ( 0.592 1.630 -0.156) 1.741 10.177 ( 0.861 -1.839 -0.634) 2.127 10.254 ( -0.750 0.005 -0.488) 0.894 11.102 ( 0.922 7.683 -3.454) 8.474 11.151 ( 1.521 -1.016 -0.792) 1.994 11.161 ( 2.060 -6.715 -2.959) 7.622 11.260 ( 4.283 1.140 0.384) 4.449 11.334 ( -2.010 -3.589 -6.037) 7.305 11.383 ( 1.093 3.740 -5.722) 6.922 11.736 ( 8.022 -0.251 -3.848) 8.901 11.919 ( 0.539 -4.030 -2.072) 4.563 11.934 ( 2.055 3.347 -1.728) 4.291 12.058 ( -1.877 0.121 -1.353) 2.317 12.199 ( 2.487 -0.033 3.222) 4.070 12.470 ( -9.690 -0.913 1.424) 9.837 12.766 ( -7.079 1.617 3.320) 7.984 12.884 ( -6.559 -1.410 1.044) 6.789 13.097 ( 2.288 2.677 2.891) 4.556 13.127 ( 1.952 -2.104 1.178) 3.102 13.332 ( 0.121 -0.231 2.896) 2.907 13.383 ( -0.181 0.504 -0.577) 0.787 14.033 ( 12.568 -1.305 -11.130) 16.838 14.198 ( 0.799 1.297 -0.238) 1.541 14.284 ( 7.585 0.651 -0.356) 7.622 14.300 ( 3.020 -0.838 3.403) 4.626 14.560 ( -2.422 -0.038 -7.431) 7.816 14.832 ( -4.907 0.063 -3.383) 5.960 15.263 ( 0.077 -0.568 8.187) 8.207 15.273 ( 0.756 0.544 8.189) 8.242 15.447 ( 0.052 0.037 6.646) 6.646 15.730 ( -0.012 0.050 -0.646) 0.648 15.743 ( 0.926 0.038 0.156) 0.940 15.783 ( -0.077 0.004 0.277) 0.287 15.840 ( -1.473 -0.017 1.931) 2.429 16.037 ( -28.076 -0.326 21.448) 35.333 19.776 ( 1.644 -0.578 0.513) 1.817 19.890 ( -1.390 0.642 0.484) 1.606 19.898 ( 0.392 0.050 -1.034) 1.107 19.911 ( -0.164 0.057 -0.681) 0.702 19.930 ( 0.944 0.594 -0.378) 1.177 19.977 ( -0.185 -0.302 2.954) 2.975 20.155 ( 19.290 -0.416 -15.815) 24.948 20.633 ( -3.679 0.027 -6.025) 7.059 ======================= Grid point 27 (10/28) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 9.582 -1.003 7.196) 12.025 0.740 ( 1.054 0.426 17.457) 17.494 0.802 ( -3.085 1.363 5.681) 6.607 0.834 ( -3.189 -3.718 7.663) 9.095 0.955 ( 0.777 6.646 8.196) 10.581 0.980 ( -2.396 -3.198 10.593) 11.321 1.079 ( 8.582 -1.568 1.576) 8.865 1.157 ( -1.954 1.571 0.207) 2.516 1.215 ( 3.048 -1.023 1.596) 3.590 1.295 ( -1.401 3.278 -2.063) 4.118 1.415 ( -0.141 0.515 1.551) 1.641 1.432 ( 0.657 -3.824 2.542) 4.638 1.487 ( -2.047 -1.021 -2.177) 3.158 1.498 ( -0.913 -1.011 -0.095) 1.365 1.565 ( 2.392 0.495 -3.112) 3.956 1.641 ( -0.273 1.589 -1.289) 2.064 1.654 ( -1.015 3.788 -0.283) 3.932 1.686 ( -3.941 -4.587 -2.556) 6.565 1.863 ( -0.157 -1.530 0.338) 1.574 1.867 ( -0.653 0.401 1.334) 1.538 2.030 ( 5.410 6.620 0.639) 8.573 2.118 ( -2.288 -2.289 -0.352) 3.255 2.244 ( 4.968 1.512 2.857) 5.927 2.307 ( 7.181 -3.335 0.506) 7.934 2.345 ( -0.530 -3.048 3.346) 4.557 2.506 ( -7.855 3.313 -2.397) 8.856 2.714 ( 5.815 -0.679 0.950) 5.931 2.763 ( 3.195 -0.006 -1.913) 3.724 2.787 ( 7.706 0.666 -0.771) 7.773 2.925 ( 6.422 -2.306 -2.624) 7.311 2.962 ( -5.169 -1.636 -1.084) 5.529 2.988 ( -4.332 2.866 -0.038) 5.194 3.050 ( -3.536 1.321 1.967) 4.256 3.156 ( -4.162 -1.539 1.277) 4.618 3.291 ( -3.283 1.575 -2.537) 4.438 3.346 ( -0.775 -0.760 -0.485) 1.189 3.365 ( -6.326 -0.205 -0.481) 6.348 3.411 ( -8.865 1.640 -1.268) 9.104 3.546 ( -0.427 -5.822 0.931) 5.911 3.567 ( -1.937 3.909 1.114) 4.502 3.788 ( 1.899 5.380 0.173) 5.708 3.823 ( -1.809 -5.692 0.540) 5.997 3.954 ( 2.593 1.106 -0.881) 2.954 4.008 ( -1.701 1.176 -2.128) 2.967 4.067 ( 3.004 -1.038 0.026) 3.179 4.132 ( -1.965 -2.534 -0.772) 3.299 4.165 ( 2.071 0.699 -0.131) 2.189 4.206 ( -1.852 -0.674 -1.554) 2.509 4.291 ( 0.709 1.303 -0.367) 1.529 4.325 ( -1.770 -0.297 0.196) 1.805 4.350 ( 1.683 0.636 0.343) 1.831 4.387 ( -1.460 -2.498 2.534) 3.846 4.440 ( 2.195 -0.146 -1.025) 2.427 4.462 ( 0.927 5.178 -0.198) 5.264 4.565 ( 2.523 1.852 -0.974) 3.277 4.633 ( -3.967 -3.785 0.083) 5.483 4.684 ( 0.827 -1.328 -0.276) 1.589 4.703 ( -0.458 1.261 -0.111) 1.346 4.804 ( 4.565 -4.914 -0.982) 6.779 4.822 ( 2.194 4.003 -0.176) 4.568 4.850 ( -0.779 -2.843 -0.370) 2.971 4.926 ( -6.755 1.866 -1.630) 7.195 5.057 ( 0.056 1.841 -0.861) 2.033 5.080 ( -1.675 0.683 -0.908) 2.024 5.151 ( 2.518 3.511 1.885) 4.714 5.183 ( -1.542 -3.682 0.534) 4.027 5.225 ( 1.500 -3.218 -0.634) 3.607 5.266 ( -2.630 3.154 -0.285) 4.117 5.462 ( 3.013 0.396 -0.022) 3.039 5.469 ( 3.059 -0.979 -1.006) 3.366 5.542 ( -2.359 -0.035 0.043) 2.360 5.566 ( -3.655 0.728 1.252) 3.932 5.622 ( 2.262 -0.618 0.661) 2.437 5.685 ( -3.402 -1.184 0.964) 3.729 5.733 ( 4.090 3.188 -0.664) 5.228 5.795 ( -2.021 -3.239 0.167) 3.822 5.865 ( 4.139 -0.015 2.385) 4.777 5.931 ( -1.301 -0.234 0.378) 1.374 5.939 ( 0.674 0.795 0.584) 1.195 5.952 ( -1.194 -0.307 1.444) 1.899 6.039 ( 1.917 0.383 0.572) 2.037 6.092 ( -2.832 0.813 0.350) 2.967 6.185 ( 1.950 -0.900 1.773) 2.785 6.222 ( -1.670 -0.287 2.117) 2.712 6.303 ( 5.223 0.643 -0.936) 5.345 6.344 ( 1.282 0.214 -0.307) 1.336 6.433 ( 0.506 -0.118 -1.788) 1.862 6.442 ( -0.302 0.074 -1.639) 1.668 6.739 ( 1.189 0.224 0.276) 1.241 6.771 ( -1.898 -0.172 0.595) 1.996 7.021 ( 2.991 0.377 -5.765) 6.506 7.083 ( -2.882 -0.370 -6.493) 7.113 8.426 ( 0.836 0.167 -0.108) 0.859 8.430 ( 0.565 -0.752 -0.160) 0.954 8.435 ( 0.414 0.469 0.120) 0.637 8.440 ( -0.119 -0.029 -0.097) 0.156 8.697 ( 2.334 -0.082 0.373) 2.365 8.729 ( 1.616 0.246 -0.561) 1.728 8.761 ( -0.493 -0.168 0.519) 0.736 8.810 ( -2.873 -0.014 -0.718) 2.961 10.153 ( 0.316 0.069 -0.542) 0.631 10.166 ( -0.858 0.184 -0.859) 1.228 10.202 ( 1.545 -0.363 0.496) 1.663 10.232 ( -1.410 0.081 0.112) 1.417 11.132 ( 1.713 6.367 -3.824) 7.622 11.153 ( -0.326 -1.739 -3.199) 3.656 11.214 ( 2.072 -2.673 -0.973) 3.520 11.257 ( -2.287 -3.044 -0.953) 3.925 11.354 ( 2.773 -0.918 -1.798) 3.430 11.394 ( -0.683 3.310 -3.113) 4.595 11.841 ( 3.854 2.905 -4.890) 6.870 11.911 ( -2.532 -7.011 -4.937) 8.941 11.974 ( 2.243 4.241 -2.574) 5.445 12.022 ( -1.926 -1.036 -2.941) 3.666 12.249 ( 2.578 0.282 3.754) 4.563 12.317 ( -5.042 -1.150 4.463) 6.831 12.693 ( -0.104 -0.202 2.162) 2.174 12.754 ( -5.605 1.088 0.877) 5.777 13.129 ( 1.199 1.626 2.469) 3.190 13.142 ( -0.077 -1.848 2.360) 2.998 13.360 ( 1.416 -0.367 1.143) 1.857 13.378 ( -0.478 0.638 0.432) 0.907 14.195 ( 3.440 -4.512 -6.083) 8.318 14.216 ( 0.572 3.587 -1.802) 4.055 14.367 ( 5.835 1.366 -2.999) 6.701 14.485 ( -4.850 -0.064 -7.191) 8.674 14.489 ( 10.516 -0.528 -1.747) 10.673 14.691 ( -9.110 0.097 -2.540) 9.457 15.271 ( 0.662 -0.660 7.484) 7.542 15.282 ( -0.140 0.600 7.387) 7.413 15.484 ( 4.384 0.247 10.226) 11.129 15.635 ( -11.099 -0.083 14.936) 18.608 15.742 ( 0.507 0.029 0.086) 0.515 15.755 ( -0.297 -0.735 -0.059) 0.795 15.807 ( -0.274 1.536 1.867) 2.433 15.814 ( -0.820 -1.200 1.426) 2.036 19.816 ( 2.193 -0.995 1.292) 2.733 19.857 ( -1.931 0.966 1.359) 2.552 19.903 ( 0.232 -0.108 -0.896) 0.932 19.907 ( -0.186 0.112 -0.823) 0.851 19.950 ( 1.066 0.967 0.276) 1.466 19.968 ( -0.742 -0.732 1.430) 1.769 20.405 ( 8.372 -0.294 -10.288) 13.267 20.539 ( -5.708 0.146 -6.845) 8.914 ======================= Grid point 31 (11/28) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 5.798 12.592 6.870) 15.472 0.659 ( 11.419 5.008 10.047) 16.013 0.778 ( 4.174 5.481 17.405) 18.719 0.834 ( -3.958 -3.338 4.133) 6.625 0.909 ( -0.370 0.041 3.415) 3.435 0.987 ( -1.283 -2.968 6.239) 7.027 1.084 ( 0.228 0.073 9.361) 9.364 1.160 ( -1.559 -3.177 -0.047) 3.539 1.234 ( 0.692 0.048 3.020) 3.099 1.249 ( -0.068 -3.062 1.147) 3.270 1.339 ( 2.257 4.947 -0.453) 5.456 1.469 ( -6.173 -4.986 -1.436) 8.064 1.487 ( -3.478 -0.175 -1.132) 3.662 1.507 ( 0.397 1.564 -1.016) 1.907 1.578 ( -0.679 -0.984 -1.852) 2.204 1.642 ( -1.418 -2.497 -2.354) 3.714 1.653 ( -1.747 -1.566 0.767) 2.469 1.736 ( -0.180 -2.644 0.200) 2.658 1.845 ( -3.295 3.458 -0.696) 4.827 1.884 ( 2.060 -0.924 1.297) 2.603 1.996 ( 6.021 -1.270 -0.318) 6.162 2.065 ( 0.813 -0.965 2.482) 2.785 2.186 ( 5.717 9.783 1.833) 11.478 2.222 ( 2.699 3.616 -0.649) 4.558 2.414 ( 1.849 3.884 5.281) 6.811 2.543 ( -1.920 -2.867 -0.292) 3.463 2.649 ( 4.324 2.860 -0.295) 5.193 2.709 ( 0.943 2.542 -1.475) 3.087 2.719 ( 2.444 1.602 -1.525) 3.296 2.852 ( 2.396 3.325 -2.758) 4.940 3.017 ( -5.338 -6.593 0.677) 8.510 3.080 ( -1.906 -1.394 0.191) 2.369 3.110 ( -1.572 -0.238 -1.695) 2.324 3.180 ( -2.284 -5.157 1.495) 5.834 3.303 ( -4.815 -0.275 -2.980) 5.669 3.397 ( -3.956 -2.078 -0.084) 4.469 3.423 ( -0.012 -6.292 0.389) 6.304 3.499 ( -3.161 -5.758 2.678) 7.094 3.631 ( -6.569 1.505 -1.751) 6.963 3.666 ( 4.153 0.733 -0.220) 4.223 3.746 ( -1.361 -4.518 0.644) 4.762 3.801 ( -7.486 -1.238 -1.882) 7.818 3.869 ( 0.672 -4.237 -1.947) 4.711 3.995 ( 2.307 -0.120 0.268) 2.325 4.032 ( -5.402 -1.489 0.354) 5.614 4.113 ( 1.356 2.311 0.515) 2.728 4.198 ( -0.730 1.026 -2.502) 2.800 4.229 ( 1.889 1.888 -1.551) 3.088 4.299 ( 0.987 1.893 1.445) 2.578 4.340 ( 0.879 0.978 -0.321) 1.354 4.362 ( -0.716 -0.839 -2.523) 2.754 4.383 ( 4.403 -0.262 -1.406) 4.630 4.439 ( -2.890 -0.764 5.417) 6.187 4.470 ( 3.322 -0.087 -2.010) 3.884 4.533 ( 3.540 0.411 1.030) 3.710 4.643 ( -3.236 -2.394 -1.904) 4.453 4.676 ( -1.490 3.680 1.525) 4.253 4.721 ( 0.471 2.319 -0.307) 2.386 4.767 ( 1.233 0.670 0.426) 1.466 4.826 ( 2.432 3.355 -0.602) 4.187 4.866 ( -2.838 -0.688 0.001) 2.920 5.026 ( -3.329 0.083 -3.251) 4.654 5.047 ( 3.235 -2.341 -1.428) 4.240 5.084 ( 1.990 -5.825 0.215) 6.160 5.094 ( 0.314 -2.472 1.748) 3.044 5.185 ( -3.913 2.364 0.486) 4.598 5.211 ( -4.641 -0.717 1.028) 4.808 5.305 ( 0.916 -3.315 -1.000) 3.581 5.384 ( -0.279 0.186 -0.716) 0.791 5.441 ( 0.385 0.643 -0.162) 0.767 5.532 ( -1.203 -0.946 -1.049) 1.856 5.579 ( -3.323 -1.847 1.622) 4.133 5.605 ( -1.767 -2.624 0.431) 3.192 5.686 ( -2.159 -1.522 0.027) 2.642 5.710 ( 2.412 1.273 -0.283) 2.742 5.815 ( 2.342 2.920 3.244) 4.954 5.859 ( -1.870 2.902 1.552) 3.785 5.895 ( 4.273 0.202 0.291) 4.288 5.971 ( 0.227 1.953 0.072) 1.967 5.982 ( 0.420 0.611 -0.029) 0.742 6.079 ( 6.263 0.953 1.168) 6.442 6.128 ( -1.753 2.067 0.236) 2.720 6.151 ( 0.062 0.065 1.741) 1.744 6.222 ( 3.768 2.430 -0.713) 4.540 6.248 ( -0.847 0.966 1.933) 2.321 6.295 ( 2.692 1.412 0.540) 3.087 6.421 ( 0.047 0.338 -0.967) 1.025 6.437 ( -0.160 -0.722 -2.198) 2.319 6.673 ( -2.015 -2.093 -0.741) 2.999 6.772 ( -2.797 -2.808 1.197) 4.140 7.033 ( 5.063 4.857 -5.973) 9.214 7.163 ( 3.194 3.429 -9.140) 10.271 8.411 ( 0.653 0.796 -0.367) 1.093 8.421 ( 0.493 0.694 -0.274) 0.894 8.434 ( 1.124 1.084 0.095) 1.564 8.447 ( 0.571 0.562 0.475) 0.931 8.680 ( 0.850 1.968 0.444) 2.189 8.682 ( 2.209 1.070 0.763) 2.571 8.785 ( -1.189 -1.141 -0.386) 1.692 8.843 ( -1.099 -1.078 -1.327) 2.033 10.140 ( -0.192 -0.572 0.049) 0.605 10.157 ( -0.415 -0.364 -0.003) 0.553 10.197 ( -0.164 0.198 -1.245) 1.272 10.253 ( -0.114 -0.096 -0.001) 0.149 11.034 ( 0.404 -3.908 -2.503) 4.659 11.144 ( -0.429 -0.690 -0.844) 1.171 11.209 ( -1.998 0.446 0.929) 2.248 11.312 ( -1.353 1.509 -5.601) 5.957 11.322 ( 4.732 5.660 -2.818) 7.898 11.426 ( 4.321 -0.044 -4.237) 6.052 11.760 ( 1.009 0.847 -8.396) 8.499 11.873 ( -1.650 0.528 -0.915) 1.959 12.017 ( 2.472 3.972 -1.634) 4.956 12.047 ( 1.040 -0.788 -1.336) 1.868 12.226 ( 2.164 2.344 2.110) 3.825 12.392 ( -8.033 -5.846 3.304) 10.470 12.599 ( -7.181 -8.683 2.676) 11.581 12.978 ( -0.314 -0.718 0.263) 0.827 13.030 ( -1.357 -2.351 2.190) 3.488 13.129 ( -0.635 0.455 5.402) 5.458 13.351 ( 2.331 2.491 1.111) 3.588 13.403 ( 1.182 0.476 -0.687) 1.448 14.075 ( 1.791 3.870 -10.132) 10.993 14.234 ( 2.404 1.445 -1.413) 3.141 14.308 ( 3.707 2.219 0.832) 4.400 14.384 ( 7.685 8.312 -0.594) 11.336 14.553 ( -0.883 -0.770 -7.811) 7.899 14.812 ( -2.173 -2.352 -3.526) 4.763 15.247 ( -1.016 -0.693 8.058) 8.151 15.297 ( 1.695 1.465 8.214) 8.514 15.435 ( -0.707 -0.852 7.201) 7.286 15.725 ( -3.178 -3.802 2.760) 5.672 15.739 ( 0.424 0.586 -0.071) 0.726 15.784 ( -3.510 -2.571 6.020) 7.428 15.793 ( 0.697 0.314 0.496) 0.911 15.931 ( -6.492 -6.011 12.880) 15.626 19.754 ( -0.663 0.004 -0.052) 0.665 19.879 ( -0.765 -1.419 1.205) 2.013 19.902 ( 0.189 0.399 -0.933) 1.032 19.916 ( 0.210 0.084 -0.379) 0.441 19.933 ( 1.030 -0.295 -0.482) 1.175 19.972 ( -0.720 -0.010 2.258) 2.370 20.290 ( 8.716 9.186 -12.998) 18.146 20.603 ( -2.862 -2.952 -5.738) 7.059 ======================= Grid point 32 (12/28) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 3.666 3.664 9.841) 11.123 0.741 ( -2.198 -2.941 10.021) 10.673 0.798 ( 2.574 1.144 10.142) 10.526 0.872 ( -0.595 5.445 1.631) 5.715 0.925 ( -4.171 -1.351 8.182) 9.282 1.013 ( 9.352 -2.566 0.593) 9.716 1.053 ( -2.337 -1.393 11.230) 11.555 1.137 ( -0.407 -3.214 1.548) 3.591 1.170 ( -1.048 -1.415 2.108) 2.747 1.250 ( -4.700 -5.854 3.668) 8.356 1.336 ( -1.363 -7.409 -2.661) 7.989 1.424 ( 1.372 2.921 -2.833) 4.294 1.498 ( 0.227 2.096 -1.564) 2.625 1.526 ( 4.182 3.382 2.107) 5.776 1.565 ( -2.867 -5.672 -0.710) 6.395 1.586 ( 0.810 1.953 -1.087) 2.377 1.657 ( -0.170 -0.315 -0.474) 0.594 1.746 ( 0.284 0.809 2.177) 2.340 1.783 ( -2.452 -0.306 -3.199) 4.042 1.912 ( 0.845 1.232 2.557) 2.962 2.035 ( -2.585 -3.545 0.010) 4.387 2.106 ( 2.879 -0.419 -0.780) 3.012 2.249 ( -0.108 -0.126 -2.300) 2.306 2.306 ( 6.102 3.374 -0.063) 6.973 2.424 ( -0.206 5.351 3.400) 6.343 2.525 ( -0.912 0.774 0.408) 1.264 2.714 ( 1.894 0.992 -0.468) 2.188 2.794 ( 4.901 4.149 0.411) 6.435 2.835 ( 6.980 3.971 -0.183) 8.033 2.896 ( 3.423 -1.526 -1.214) 3.940 2.941 ( -2.228 0.731 -1.944) 3.046 3.016 ( -0.056 0.925 1.400) 1.679 3.066 ( -5.957 -0.881 0.647) 6.057 3.130 ( -1.563 -1.778 2.602) 3.517 3.250 ( -0.211 -3.904 -1.763) 4.289 3.305 ( -5.557 -2.915 -0.958) 6.347 3.348 ( -6.476 -3.154 2.200) 7.532 3.394 ( -6.074 -3.322 3.621) 7.813 3.497 ( -3.161 0.966 -2.684) 4.258 3.658 ( -1.890 -2.500 -0.375) 3.156 3.690 ( -1.993 -2.040 -3.009) 4.146 3.836 ( 6.358 -0.549 -4.211) 7.645 3.868 ( -0.715 -7.508 -0.788) 7.583 3.964 ( -0.419 -0.539 -1.848) 1.970 4.065 ( 1.972 -0.079 -1.288) 2.357 4.116 ( -1.126 1.603 1.661) 2.568 4.216 ( 1.500 2.285 -1.634) 3.185 4.234 ( -1.307 1.682 -1.516) 2.615 4.290 ( -0.455 -0.326 -1.455) 1.558 4.346 ( 0.421 -1.463 -0.070) 1.525 4.356 ( -1.074 1.914 2.934) 3.664 4.380 ( 0.840 1.948 0.747) 2.249 4.491 ( -1.262 1.477 -1.415) 2.403 4.543 ( 6.758 -0.625 -0.253) 6.791 4.560 ( -1.786 2.183 0.042) 2.821 4.590 ( -1.962 1.636 0.266) 2.568 4.684 ( -0.694 0.890 -0.080) 1.131 4.711 ( 3.999 -2.324 0.422) 4.645 4.772 ( -1.503 2.708 -0.244) 3.107 4.802 ( -0.600 1.186 1.571) 2.058 4.911 ( 2.869 2.998 -2.115) 4.658 4.971 ( -1.435 1.487 -3.220) 3.826 5.060 ( -2.941 -2.316 -0.715) 3.811 5.070 ( -4.039 -0.361 0.859) 4.146 5.088 ( -0.633 -4.534 1.063) 4.700 5.166 ( 2.321 -2.443 0.362) 3.390 5.174 ( 1.523 -0.597 1.447) 2.184 5.292 ( -1.621 -1.425 -0.673) 2.261 5.428 ( 3.872 -4.322 0.488) 5.823 5.450 ( 0.073 -0.125 -0.337) 0.367 5.510 ( -2.129 -2.721 1.022) 3.603 5.549 ( 1.025 -2.235 -0.449) 2.499 5.565 ( -1.848 -4.050 0.742) 4.513 5.599 ( -3.448 -2.659 0.730) 4.415 5.792 ( 2.310 2.420 -0.606) 3.400 5.815 ( -1.008 2.059 0.823) 2.435 5.875 ( 3.202 1.744 2.411) 4.371 5.954 ( -1.893 1.669 0.675) 2.612 5.976 ( -0.787 2.850 0.205) 2.963 5.979 ( 3.589 1.100 0.286) 3.765 6.087 ( -1.535 2.502 0.966) 3.090 6.155 ( -0.770 4.569 0.843) 4.709 6.177 ( 3.119 1.524 0.967) 3.604 6.207 ( -1.172 -0.891 2.440) 2.850 6.319 ( 3.877 0.648 -0.772) 4.006 6.351 ( 1.284 0.425 -0.656) 1.503 6.419 ( -0.448 -1.603 -1.070) 1.979 6.427 ( -0.391 -1.073 -1.431) 1.831 6.652 ( -0.370 -4.591 -1.576) 4.868 6.725 ( -1.559 -3.628 1.461) 4.211 7.112 ( 3.466 6.229 -4.391) 8.372 7.174 ( -1.772 6.000 -7.270) 9.591 8.426 ( 0.671 0.646 -0.853) 1.263 8.432 ( 0.430 0.552 -0.820) 1.078 8.451 ( 0.482 1.098 -0.093) 1.203 8.458 ( 0.340 1.117 0.380) 1.227 8.700 ( 0.963 0.158 -0.348) 1.036 8.731 ( 1.803 0.096 -0.036) 1.805 8.760 ( -0.689 0.018 0.565) 0.891 8.814 ( -1.542 0.417 0.833) 1.802 10.141 ( -0.059 -0.963 -0.193) 0.983 10.152 ( -0.041 -1.329 0.000) 1.329 10.187 ( -0.340 -0.586 -1.283) 1.451 10.248 ( -0.253 0.832 0.764) 1.157 11.035 ( -1.369 -6.345 -6.033) 8.862 11.151 ( -0.781 -1.848 1.201) 2.338 11.183 ( 1.894 -1.155 2.318) 3.208 11.294 ( -0.201 0.442 -1.281) 1.370 11.390 ( 1.672 5.952 -3.607) 7.158 11.479 ( 0.355 3.725 -3.993) 5.472 11.754 ( -1.023 -6.133 -11.445) 13.025 11.890 ( 2.982 1.034 -1.703) 3.586 11.991 ( -2.208 -0.292 -0.227) 2.239 12.100 ( 1.271 5.579 -0.079) 5.723 12.246 ( -0.123 -1.995 4.018) 4.488 12.291 ( -0.836 -0.541 4.487) 4.596 12.500 ( -2.853 -8.538 -1.022) 9.060 12.904 ( -3.688 5.447 -0.306) 6.585 13.046 ( 1.036 -6.137 2.085) 6.563 13.127 ( 0.228 -1.481 5.919) 6.106 13.390 ( 1.233 2.631 -0.073) 2.906 13.414 ( -0.094 1.901 0.209) 1.915 14.111 ( 1.640 -2.663 -8.147) 8.727 14.248 ( -0.177 -0.493 0.690) 0.866 14.390 ( 2.980 0.509 -3.611) 4.710 14.525 ( -1.349 3.671 -8.534) 9.387 14.568 ( 9.383 6.936 -1.801) 11.807 14.731 ( -6.317 3.016 -2.968) 7.604 15.234 ( -0.184 -1.844 7.394) 7.623 15.323 ( 0.643 2.411 7.701) 8.095 15.445 ( 1.794 -3.174 9.469) 10.147 15.598 ( -5.834 -2.630 11.089) 12.803 15.751 ( 0.706 0.937 -0.269) 1.203 15.776 ( 0.783 0.834 2.059) 2.355 15.798 ( -0.689 0.705 1.598) 1.877 15.852 ( -1.661 1.573 2.581) 3.449 19.763 ( 1.028 -2.990 0.029) 3.162 19.858 ( -1.139 -1.151 2.337) 2.843 19.904 ( 0.061 0.569 -0.981) 1.136 19.920 ( 0.231 0.448 -0.514) 0.720 19.949 ( -0.747 -0.451 0.974) 1.308 19.959 ( 0.488 -0.493 -0.286) 0.751 20.429 ( 5.671 2.252 -8.079) 10.124 20.531 ( -4.241 -0.940 -5.718) 7.181 ======================= Grid point 33 (13/28) ======================= q-point: (-0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 1.487 -1.331 11.720) 11.888 0.739 ( -2.448 5.076 6.262) 8.424 0.804 ( -3.228 -2.188 8.333) 9.201 0.867 ( 2.121 1.010 6.476) 6.889 0.901 ( 1.900 3.148 5.292) 6.444 0.989 ( -4.676 -3.283 5.948) 8.248 1.059 ( -0.264 -2.813 8.145) 8.621 1.142 ( 0.037 0.484 -1.366) 1.450 1.203 ( -0.693 -1.718 8.196) 8.403 1.213 ( 2.616 -4.967 0.554) 5.641 1.369 ( 4.623 -7.181 -3.849) 9.368 1.433 ( -1.259 4.219 -1.202) 4.564 1.470 ( -0.949 -1.464 -2.980) 3.453 1.521 ( -0.237 -4.777 0.534) 4.813 1.575 ( -0.110 2.245 0.655) 2.341 1.615 ( 0.516 0.618 -2.238) 2.378 1.627 ( -0.028 1.406 1.574) 2.111 1.734 ( -1.433 -1.703 -2.636) 3.450 1.818 ( 4.120 1.298 1.902) 4.720 1.910 ( -1.498 -0.242 3.761) 4.056 1.987 ( -1.126 2.491 -3.560) 4.489 2.094 ( -2.776 -2.677 1.185) 4.034 2.248 ( 0.063 0.826 -2.263) 2.410 2.372 ( -6.942 1.993 -0.243) 7.226 2.434 ( 6.067 -2.225 -1.974) 6.757 2.484 ( -1.794 7.608 6.039) 9.878 2.730 ( -1.505 1.287 -1.371) 2.408 2.777 ( -4.682 2.710 1.494) 5.613 2.816 ( -7.378 3.100 0.058) 8.003 2.908 ( 0.968 -1.751 0.232) 2.015 2.973 ( -5.224 1.488 -1.459) 5.624 3.006 ( 3.026 2.209 -1.398) 3.999 3.051 ( 5.200 -0.177 1.582) 5.438 3.162 ( -1.032 -2.157 0.094) 2.393 3.235 ( 6.593 -3.140 -0.504) 7.320 3.286 ( 3.792 -3.342 -1.003) 5.153 3.337 ( 6.470 -4.810 1.650) 8.229 3.396 ( 2.498 -0.063 1.280) 2.808 3.512 ( 5.626 -3.348 0.116) 6.548 3.640 ( 1.530 -4.510 0.752) 4.821 3.683 ( 0.044 3.226 -3.005) 4.409 3.840 ( -2.026 -7.575 -1.812) 8.048 3.915 ( -1.321 0.997 -3.368) 3.753 3.981 ( 1.388 -0.742 -1.020) 1.875 4.007 ( -2.102 -3.028 -2.565) 4.491 4.146 ( 1.120 0.279 0.451) 1.239 4.189 ( -0.926 2.068 -0.409) 2.302 4.276 ( -0.657 0.595 -1.094) 1.408 4.289 ( 3.218 3.837 -2.053) 5.412 4.335 ( -0.119 1.570 0.888) 1.807 4.347 ( -1.342 -3.278 -0.628) 3.598 4.391 ( -0.043 0.102 0.564) 0.575 4.448 ( -1.374 2.686 1.156) 3.231 4.529 ( -4.535 1.687 1.371) 5.029 4.535 ( -0.556 5.512 0.489) 5.562 4.625 ( 0.807 -2.006 -0.435) 2.205 4.697 ( 2.639 -2.808 0.590) 3.898 4.731 ( -0.853 2.390 -1.742) 3.078 4.802 ( -0.860 1.486 1.785) 2.476 4.820 ( 3.610 -1.244 -0.716) 3.884 4.900 ( -2.749 4.136 -1.763) 5.270 4.984 ( 2.257 3.639 0.507) 4.312 5.009 ( -0.291 -2.409 -2.718) 3.643 5.042 ( 1.557 -1.120 -0.812) 2.083 5.062 ( -1.990 -3.872 0.744) 4.417 5.189 ( 0.662 -4.110 1.910) 4.580 5.231 ( 2.737 0.375 -0.541) 2.815 5.252 ( -1.782 -1.068 0.145) 2.083 5.408 ( -2.446 -4.387 -0.317) 5.033 5.483 ( -2.767 0.091 -0.015) 2.768 5.512 ( 2.649 -2.249 -0.536) 3.516 5.533 ( 2.241 -3.140 2.425) 4.556 5.554 ( 0.401 -3.475 0.736) 3.575 5.628 ( 3.654 -4.300 0.149) 5.645 5.757 ( -2.608 3.739 0.258) 4.566 5.854 ( 1.403 0.491 -0.471) 1.559 5.895 ( -3.348 1.830 2.261) 4.435 5.913 ( -0.266 1.793 1.476) 2.337 5.968 ( 0.678 1.680 -0.341) 1.844 6.009 ( -0.903 2.219 0.087) 2.397 6.101 ( 2.631 1.679 1.086) 3.305 6.110 ( -2.601 5.901 1.605) 6.645 6.183 ( -0.998 -0.809 1.486) 1.965 6.235 ( 1.608 1.483 1.269) 2.529 6.309 ( -4.542 1.217 -1.029) 4.813 6.340 ( -1.738 -0.126 -0.387) 1.785 6.417 ( 0.515 -1.662 -1.443) 2.260 6.432 ( 0.147 -0.842 -0.908) 1.247 6.653 ( 0.371 -4.559 -1.472) 4.805 6.723 ( 1.484 -3.576 1.460) 4.138 7.115 ( -3.643 6.523 -5.306) 9.164 7.173 ( 1.991 5.672 -6.337) 8.735 8.429 ( -0.632 0.645 -1.001) 1.347 8.432 ( -0.322 0.436 -0.785) 0.954 8.454 ( -0.578 1.265 0.039) 1.392 8.455 ( -0.235 0.967 0.185) 1.012 8.703 ( -0.835 0.149 -0.121) 0.856 8.724 ( -1.738 0.150 -0.251) 1.762 8.764 ( 0.505 -0.042 0.606) 0.790 8.815 ( 1.559 0.424 0.844) 1.823 10.137 ( -0.150 -1.002 -0.157) 1.025 10.152 ( 0.093 -1.091 -0.054) 1.096 10.190 ( 0.506 -0.836 -1.315) 1.638 10.248 ( 0.272 0.859 0.771) 1.186 11.007 ( -0.648 -4.474 -5.005) 6.744 11.135 ( -0.130 -1.579 0.447) 1.646 11.210 ( -0.118 -1.915 1.758) 2.602 11.316 ( 1.643 -2.833 1.743) 3.711 11.402 ( -0.184 7.840 -4.395) 8.990 11.438 ( -3.618 4.475 -5.806) 8.175 11.750 ( 0.727 -5.005 -9.775) 11.006 11.914 ( -2.086 -1.637 -1.952) 3.293 11.990 ( 3.047 0.829 0.047) 3.158 12.098 ( -1.909 5.497 -1.282) 5.958 12.256 ( -0.025 0.402 3.089) 3.116 12.299 ( 2.405 -3.817 5.931) 7.452 12.494 ( 2.183 -7.960 -2.863) 8.736 12.887 ( 2.630 4.966 2.387) 6.105 13.053 ( -0.624 -4.955 -0.768) 5.053 13.131 ( 0.113 -1.990 6.849) 7.133 13.395 ( -1.391 2.581 0.431) 2.964 13.405 ( -0.012 2.157 -0.360) 2.186 14.124 ( -0.741 -3.619 -7.408) 8.278 14.245 ( 0.017 -0.317 0.346) 0.470 14.379 ( -3.693 1.612 -4.196) 5.817 14.527 ( 1.366 3.468 -8.281) 9.082 14.570 ( -9.370 6.781 -1.846) 11.713 14.728 ( 6.312 2.974 -2.890) 7.552 15.237 ( 0.333 -1.964 7.513) 7.772 15.323 ( -0.720 2.590 7.427) 7.899 15.441 ( -1.788 -3.099 9.940) 10.565 15.601 ( 5.646 -2.669 10.353) 12.091 15.753 ( -0.655 1.074 -0.057) 1.259 15.778 ( -0.564 -0.613 1.040) 1.332 15.796 ( 0.663 1.864 2.636) 3.296 15.854 ( 1.823 1.473 2.817) 3.664 19.770 ( -0.741 -3.530 -0.187) 3.611 19.852 ( 0.851 -0.652 2.317) 2.553 19.906 ( 0.076 0.586 -1.208) 1.344 19.922 ( -0.313 0.908 -0.400) 1.041 19.930 ( -0.346 -0.575 0.088) 0.677 19.970 ( 0.333 -0.647 0.835) 1.108 20.435 ( -5.717 2.098 -7.807) 9.901 20.528 ( 4.436 -0.901 -5.895) 7.432 ======================= Grid point 37 (14/28) ======================= q-point: ( 0.40 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -3.504 -3.794 7.940) 9.472 0.741 ( -2.008 0.202 8.815) 9.043 0.761 ( -2.471 -3.640 8.833) 9.868 0.930 ( 0.924 -0.284 2.072) 2.286 0.944 ( -0.999 -0.630 1.184) 1.672 0.971 ( 3.928 2.909 -1.412) 5.088 1.031 ( 3.207 2.074 10.753) 11.411 1.110 ( -3.474 -1.392 9.514) 10.224 1.159 ( 0.809 -0.426 2.150) 2.337 1.188 ( -1.706 -1.625 6.484) 6.899 1.199 ( -7.699 -4.935 -4.334) 10.120 1.387 ( -2.511 -3.688 -3.803) 5.863 1.444 ( -2.333 -2.523 -0.159) 3.440 1.574 ( 3.686 3.554 -1.138) 5.245 1.614 ( 0.886 2.783 -1.759) 3.409 1.641 ( 4.257 -0.409 0.377) 4.294 1.665 ( 0.883 3.419 1.226) 3.738 1.733 ( 0.231 -0.617 1.599) 1.730 1.796 ( -2.067 -0.451 -1.046) 2.360 1.947 ( 2.655 2.136 1.804) 3.855 1.995 ( -1.383 -0.531 0.632) 1.610 2.060 ( -0.968 -2.513 1.209) 2.952 2.259 ( 0.524 0.748 -6.112) 6.180 2.378 ( -0.418 2.703 -1.984) 3.379 2.408 ( -0.819 -3.320 -2.494) 4.232 2.594 ( 3.154 3.049 7.667) 8.834 2.800 ( 2.526 5.543 -0.809) 6.145 2.850 ( 6.396 -1.468 -0.481) 6.580 2.887 ( 0.361 4.397 0.545) 4.445 2.935 ( 4.194 3.041 0.821) 5.245 2.989 ( 0.125 3.866 -0.492) 3.899 3.040 ( 3.368 0.352 0.197) 3.392 3.047 ( -1.458 -0.592 3.039) 3.422 3.096 ( -1.933 1.099 0.017) 2.224 3.174 ( -2.064 -3.654 -0.090) 4.197 3.216 ( -5.410 -5.256 0.154) 7.544 3.293 ( 1.818 -5.176 2.741) 6.133 3.328 ( -6.490 0.226 2.921) 7.121 3.415 ( -5.220 -6.613 1.660) 8.587 3.456 ( -7.980 -8.104 2.217) 11.588 3.784 ( 2.096 4.741 -7.518) 9.132 3.823 ( 5.908 -0.489 -6.664) 8.919 3.886 ( -3.467 6.453 -5.785) 9.335 3.928 ( 1.358 -2.460 -4.009) 4.896 4.013 ( -2.572 -4.968 -3.415) 6.555 4.160 ( 0.736 1.808 2.515) 3.183 4.226 ( 2.369 -0.924 -1.567) 2.987 4.252 ( -3.584 0.971 -1.756) 4.107 4.292 ( -0.202 -0.997 -2.700) 2.885 4.347 ( 1.232 1.507 1.102) 2.237 4.367 ( 1.051 -1.187 2.068) 2.606 4.392 ( -0.158 0.955 1.611) 1.879 4.464 ( -0.740 -1.393 -0.492) 1.652 4.580 ( 3.386 2.613 1.508) 4.535 4.610 ( 1.649 0.903 2.069) 2.796 4.625 ( -2.547 0.915 0.888) 2.849 4.673 ( 3.857 0.014 -1.000) 3.984 4.709 ( -2.749 0.248 -1.119) 2.978 4.841 ( 3.706 1.916 2.323) 4.775 4.851 ( 0.547 3.071 2.051) 3.733 4.939 ( -0.367 1.679 -3.865) 4.230 4.967 ( -0.312 -2.226 -3.344) 4.029 5.008 ( -1.392 -2.216 -0.112) 2.620 5.020 ( -0.459 -2.201 1.183) 2.541 5.084 ( 1.225 2.223 1.020) 2.735 5.131 ( 1.597 -1.056 0.737) 2.051 5.180 ( -3.938 1.602 0.865) 4.338 5.221 ( -2.155 -4.834 -0.176) 5.296 5.351 ( -0.766 -1.707 -0.212) 1.883 5.427 ( -4.122 -3.060 2.050) 5.528 5.481 ( -0.883 0.770 0.445) 1.253 5.491 ( -0.182 -1.982 -0.076) 1.992 5.532 ( -0.081 -0.363 0.645) 0.744 5.572 ( -1.289 -0.875 1.742) 2.337 5.821 ( 2.204 0.889 -0.558) 2.441 5.840 ( -1.078 0.255 -0.390) 1.174 5.933 ( 2.093 3.198 1.068) 3.968 5.965 ( 1.080 -0.765 0.615) 1.460 5.996 ( 1.693 0.888 0.046) 1.912 6.017 ( -0.665 0.966 0.273) 1.204 6.130 ( -1.294 1.871 2.019) 3.042 6.138 ( 1.355 -2.103 2.057) 3.239 6.229 ( 1.787 1.013 0.861) 2.227 6.262 ( 1.126 2.669 1.381) 3.209 6.330 ( 0.702 0.701 -1.445) 1.753 6.357 ( 1.576 0.236 -1.011) 1.887 6.381 ( -1.608 -1.127 -1.133) 2.267 6.415 ( -0.610 -0.435 -0.028) 0.750 6.599 ( -1.143 -1.124 -2.345) 2.840 6.674 ( -1.239 -1.278 1.505) 2.331 7.214 ( 3.313 3.571 -4.923) 6.926 7.242 ( 0.961 0.719 -5.875) 5.996 8.445 ( 0.605 0.798 -1.666) 1.944 8.446 ( 0.721 0.549 -1.641) 1.875 8.466 ( 0.194 0.304 -0.195) 0.410 8.474 ( 0.540 0.455 0.069) 0.709 8.697 ( -0.338 -0.287 -1.203) 1.282 8.740 ( 1.072 0.827 0.432) 1.421 8.757 ( -0.648 -0.466 0.344) 0.870 8.824 ( 0.346 0.366 3.828) 3.861 10.126 ( -0.130 -0.327 0.117) 0.371 10.132 ( -0.774 -0.617 0.113) 0.996 10.176 ( -0.436 -0.402 -2.102) 2.184 10.257 ( 0.140 0.152 1.194) 1.211 10.951 ( -1.561 -1.942 -5.810) 6.322 11.138 ( 1.653 0.471 2.184) 2.779 11.173 ( -1.058 0.463 2.053) 2.356 11.248 ( -3.588 -3.675 3.341) 6.127 11.507 ( 2.156 4.246 -5.673) 7.406 11.520 ( 3.168 0.648 -5.032) 5.981 11.681 ( -1.712 -1.622 -12.189) 12.415 11.892 ( -0.718 -0.543 -2.845) 2.984 12.002 ( 0.768 0.940 0.648) 1.376 12.186 ( 2.267 2.593 5.489) 6.480 12.190 ( -2.217 -1.619 7.048) 7.563 12.253 ( -2.365 -3.254 6.869) 7.961 12.432 ( -0.101 0.096 -11.901) 11.901 12.952 ( 2.101 -2.014 -0.104) 2.912 12.967 ( -3.118 0.828 -1.388) 3.512 13.094 ( -1.291 -1.306 10.343) 10.504 13.432 ( 0.927 1.257 -0.207) 1.575 13.436 ( 0.787 0.399 -0.317) 0.938 14.083 ( -0.752 -0.581 -9.000) 9.050 14.230 ( -0.620 -0.676 0.815) 1.227 14.400 ( 0.505 0.420 -4.627) 4.673 14.582 ( 1.629 1.648 -8.398) 8.712 14.705 ( 5.571 5.716 -2.357) 8.323 14.765 ( -0.159 -0.376 -2.806) 2.835 15.206 ( -0.897 -0.852 7.868) 7.965 15.369 ( 1.392 1.628 7.666) 7.960 15.396 ( -0.800 -1.135 8.098) 8.216 15.550 ( -1.923 -1.836 9.094) 9.475 15.773 ( 0.777 1.256 0.623) 1.603 15.782 ( 0.814 0.143 0.895) 1.218 15.808 ( -0.590 -0.319 3.228) 3.297 15.864 ( 0.026 0.024 1.851) 1.851 19.721 ( -1.210 -1.139 -1.094) 1.990 19.835 ( -0.688 -0.773 2.914) 3.092 19.917 ( 0.403 0.496 -0.629) 0.897 19.923 ( 0.086 0.194 -0.019) 0.213 19.939 ( 0.094 -0.622 -0.393) 0.741 19.953 ( -0.503 -0.022 -0.565) 0.757 20.474 ( 1.765 1.971 -4.993) 5.651 20.506 ( -1.330 -1.507 -4.445) 4.878 ======================= Grid point 50 (15/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 -0.000 11.071) 11.071 0.512 ( 0.000 0.000 11.071) 11.071 0.979 ( 0.000 0.000 -2.231) 2.231 0.979 ( -0.000 0.000 -2.231) 2.231 1.121 ( 0.000 0.000 3.389) 3.389 1.121 ( -0.000 0.000 3.389) 3.389 1.166 ( 0.000 0.000 2.411) 2.411 1.217 ( -0.000 0.000 7.421) 7.421 1.287 ( 0.000 0.000 4.954) 4.954 1.287 ( -0.000 0.000 4.954) 4.954 1.369 ( 0.000 0.000 3.890) 3.890 1.487 ( 0.000 0.000 15.657) 15.657 1.540 ( 0.000 0.000 -2.584) 2.584 1.590 ( 0.000 0.000 -4.377) 4.377 1.590 ( 0.000 0.000 -4.377) 4.377 1.636 ( -0.000 0.000 1.195) 1.195 1.689 ( 0.000 0.000 -0.148) 0.148 1.783 ( 0.000 0.000 -2.736) 2.736 1.783 ( 0.000 0.000 -2.736) 2.736 1.983 ( 0.000 0.000 4.280) 4.280 1.992 ( 0.000 0.000 3.003) 3.003 2.081 ( -0.000 0.000 5.013) 5.013 2.146 ( 0.000 0.000 5.235) 5.235 2.146 ( 0.000 0.000 5.235) 5.235 2.454 ( -0.000 0.000 3.765) 3.765 2.560 ( 0.000 -0.000 -7.336) 7.336 2.627 ( 0.000 -0.000 2.378) 2.378 2.627 ( 0.000 0.000 2.378) 2.378 2.635 ( 0.000 0.000 -4.441) 4.441 2.677 ( -0.000 0.000 -6.620) 6.620 3.101 ( 0.000 0.000 0.670) 0.670 3.101 ( 0.000 0.000 0.670) 0.670 3.278 ( 0.000 -0.000 -3.913) 3.913 3.278 ( 0.000 0.000 -3.913) 3.913 3.282 ( 0.000 0.000 2.374) 2.374 3.324 ( 0.000 0.000 1.865) 1.865 3.547 ( 0.000 0.000 -1.668) 1.668 3.561 ( 0.000 0.000 -3.724) 3.724 3.701 ( 0.000 -0.000 2.206) 2.206 3.701 ( 0.000 -0.000 2.206) 2.206 3.798 ( -0.000 0.000 9.977) 9.977 3.967 ( -0.000 0.000 1.093) 1.093 3.967 ( 0.000 0.000 1.093) 1.093 4.020 ( -0.000 -0.000 0.058) 0.058 4.054 ( 0.000 0.000 -0.476) 0.476 4.054 ( 0.000 0.000 -0.476) 0.476 4.115 ( 0.000 0.000 -3.771) 3.771 4.205 ( -0.000 0.000 -2.106) 2.106 4.309 ( 0.000 0.000 -2.477) 2.477 4.324 ( 0.000 0.000 -1.852) 1.852 4.324 ( 0.000 0.000 -1.852) 1.852 4.364 ( 0.000 0.000 -1.960) 1.960 4.364 ( 0.000 0.000 -1.960) 1.960 4.419 ( 0.000 0.000 1.591) 1.591 4.451 ( -0.000 0.000 -0.173) 0.173 4.526 ( 0.000 0.000 -8.060) 8.060 4.734 ( -0.000 0.000 0.237) 0.237 4.734 ( 0.000 -0.000 0.237) 0.237 4.790 ( 0.000 0.000 2.015) 2.015 4.813 ( -0.000 0.000 -0.044) 0.044 4.890 ( 0.000 0.000 -1.199) 1.199 4.980 ( 0.000 -0.000 -1.588) 1.588 4.980 ( 0.000 -0.000 -1.588) 1.588 5.018 ( 0.000 0.000 -3.814) 3.814 5.191 ( -0.000 0.000 1.171) 1.171 5.191 ( 0.000 -0.000 1.171) 1.171 5.312 ( 0.000 0.000 0.864) 0.864 5.372 ( 0.000 0.000 -0.632) 0.632 5.415 ( 0.000 0.000 0.365) 0.365 5.421 ( 0.000 -0.000 -0.975) 0.975 5.509 ( 0.000 0.000 -1.621) 1.621 5.509 ( 0.000 -0.000 -1.621) 1.621 5.657 ( 0.000 0.000 0.206) 0.206 5.657 ( 0.000 -0.000 0.206) 0.206 5.792 ( 0.000 0.000 -0.178) 0.178 5.792 ( 0.000 0.000 -0.178) 0.178 5.871 ( 0.000 0.000 5.930) 5.930 5.901 ( 0.000 -0.000 3.511) 3.511 5.954 ( 0.000 0.000 2.075) 2.075 5.988 ( -0.000 0.000 -0.531) 0.531 5.988 ( 0.000 0.000 -0.531) 0.531 6.061 ( -0.000 0.000 -2.817) 2.817 6.165 ( 0.000 0.000 -0.919) 0.919 6.211 ( 0.000 0.000 2.578) 2.578 6.316 ( 0.000 0.000 3.214) 3.214 6.316 ( 0.000 0.000 3.214) 3.214 6.343 ( 0.000 0.000 -4.980) 4.980 6.373 ( 0.000 0.000 -2.104) 2.104 6.718 ( -0.000 0.000 -0.116) 0.116 6.718 ( 0.000 -0.000 -0.116) 0.116 6.863 ( 0.000 0.000 2.605) 2.605 7.014 ( 0.000 0.000 -4.253) 4.253 8.402 ( 0.000 0.000 -0.025) 0.025 8.402 ( 0.000 0.000 -0.025) 0.025 8.431 ( 0.000 -0.000 1.438) 1.438 8.457 ( -0.000 0.000 0.417) 0.417 8.659 ( 0.000 0.000 0.703) 0.703 8.659 ( 0.000 0.000 0.703) 0.703 8.789 ( 0.000 -0.000 -1.085) 1.085 8.813 ( 0.000 0.000 -2.470) 2.470 10.149 ( 0.000 0.000 0.018) 0.018 10.149 ( 0.000 -0.000 0.018) 0.018 10.184 ( 0.000 0.000 1.039) 1.039 10.238 ( 0.000 0.000 -1.293) 1.293 11.054 ( -0.000 0.000 -3.098) 3.098 11.054 ( -0.000 0.000 -3.098) 3.098 11.138 ( 0.000 0.000 -0.286) 0.286 11.150 ( 0.000 0.000 -0.450) 0.450 11.244 ( -0.000 -0.000 -4.314) 4.314 11.244 ( 0.000 0.000 -4.314) 4.314 11.786 ( 0.000 0.000 8.313) 8.313 11.902 ( 0.000 0.000 -0.397) 0.397 11.902 ( 0.000 0.000 -0.397) 0.397 12.029 ( 0.000 -0.000 -3.248) 3.248 12.284 ( 0.000 0.000 6.446) 6.446 12.530 ( 0.000 0.000 -4.101) 4.101 12.988 ( -0.000 0.000 1.265) 1.265 12.988 ( 0.000 0.000 1.265) 1.265 12.994 ( 0.000 -0.000 1.538) 1.538 13.070 ( 0.000 0.000 -1.760) 1.760 13.358 ( 0.000 -0.000 -1.146) 1.146 13.358 ( 0.000 0.000 -1.146) 1.146 13.913 ( 0.000 0.000 6.593) 6.593 14.191 ( 0.000 0.000 0.172) 0.172 14.191 ( -0.000 0.000 0.172) 0.172 14.368 ( 0.000 0.000 -12.387) 12.387 14.421 ( 0.000 0.000 8.114) 8.114 14.767 ( -0.000 0.000 -6.829) 6.829 15.457 ( 0.000 0.000 8.561) 8.561 15.457 ( 0.000 0.000 8.561) 8.561 15.596 ( -0.000 0.000 6.567) 6.567 15.720 ( 0.000 0.000 -1.111) 1.111 15.720 ( 0.000 0.000 -1.111) 1.111 15.755 ( 0.000 0.000 -1.789) 1.789 15.959 ( 0.000 0.000 7.871) 7.871 16.409 ( 0.000 0.000 -9.582) 9.582 19.760 ( 0.000 -0.000 0.140) 0.140 19.760 ( -0.000 0.000 0.140) 0.140 19.899 ( 0.000 0.000 -0.569) 0.569 19.899 ( 0.000 0.000 -0.671) 0.671 19.899 ( 0.000 0.000 -0.220) 0.220 19.905 ( 0.000 0.000 -0.382) 0.382 20.102 ( -0.000 0.000 7.605) 7.605 20.500 ( 0.000 0.000 -9.632) 9.632 ======================= Grid point 51 (16/28) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 9.009 1.904 10.008) 13.599 0.715 ( 14.101 -2.174 4.813) 15.057 0.986 ( 0.465 -1.887 5.422) 5.760 1.002 ( 1.751 -0.704 0.675) 2.004 1.102 ( 0.574 1.150 2.543) 2.849 1.128 ( 1.053 -0.121 0.961) 1.431 1.161 ( -2.786 4.716 3.324) 6.407 1.237 ( -0.621 0.029 1.708) 1.817 1.283 ( 1.051 1.257 6.895) 7.087 1.298 ( 1.278 -4.384 8.336) 9.504 1.403 ( 3.155 1.420 2.731) 4.408 1.463 ( -5.909 -1.655 -2.377) 6.581 1.484 ( -1.363 -1.308 3.739) 4.189 1.541 ( -3.567 -2.167 -0.929) 4.276 1.588 ( -0.343 4.189 1.498) 4.462 1.600 ( -1.825 -0.136 -2.326) 2.960 1.666 ( -1.208 -0.672 0.043) 1.383 1.741 ( -3.113 1.856 0.228) 3.631 1.806 ( 1.255 -2.098 -2.033) 3.180 1.935 ( -3.491 0.799 2.367) 4.292 2.025 ( 3.230 1.168 4.465) 5.633 2.135 ( 2.476 1.129 3.051) 4.088 2.176 ( 5.054 -1.132 3.406) 6.199 2.246 ( 6.058 -0.874 3.620) 7.111 2.460 ( 0.048 -0.889 3.423) 3.537 2.519 ( -3.566 0.134 -4.984) 6.130 2.626 ( 2.824 -1.561 -1.660) 3.629 2.639 ( 2.342 1.556 -2.190) 3.564 2.675 ( 2.946 0.545 0.654) 3.067 2.754 ( 5.219 -1.096 -2.184) 5.763 3.040 ( -5.319 1.082 0.225) 5.432 3.103 ( -1.479 2.676 -1.079) 3.242 3.157 ( -6.948 -2.219 -0.364) 7.303 3.179 ( -3.627 -0.346 -0.433) 3.669 3.346 ( -1.357 -3.300 -0.207) 3.574 3.355 ( 2.337 1.621 -0.787) 2.951 3.449 ( -7.004 4.054 -0.789) 8.131 3.541 ( -1.342 -3.531 -2.164) 4.353 3.627 ( -10.108 4.997 0.418) 11.284 3.745 ( 0.020 -2.425 2.402) 3.413 3.763 ( -2.791 -6.894 5.484) 9.241 3.907 ( -1.909 3.991 2.041) 4.872 3.913 ( 0.380 4.098 -0.295) 4.126 4.007 ( -5.604 1.403 -0.595) 5.808 4.066 ( 0.211 -3.446 -0.441) 3.481 4.106 ( 1.809 -3.904 -0.602) 4.345 4.125 ( -1.083 -1.875 -1.755) 2.787 4.197 ( 1.603 5.776 0.512) 6.017 4.215 ( 1.166 0.259 -3.519) 3.717 4.332 ( -1.345 -0.801 -1.578) 2.223 4.339 ( 0.315 0.792 -2.478) 2.620 4.351 ( 1.766 -1.078 -1.059) 2.324 4.426 ( 5.744 -2.655 -2.122) 6.674 4.433 ( -0.282 2.145 0.511) 2.223 4.483 ( -1.376 1.191 -3.409) 3.864 4.636 ( 5.269 -1.036 -1.084) 5.478 4.670 ( -0.106 0.623 -0.272) 0.687 4.709 ( -1.678 2.360 -0.766) 2.995 4.751 ( -1.860 -1.164 1.217) 2.509 4.796 ( -2.493 -3.487 -0.629) 4.332 4.877 ( -1.776 0.670 -0.380) 1.935 4.971 ( -0.208 -3.250 -1.179) 3.463 5.016 ( 1.514 2.746 -1.889) 3.660 5.087 ( 4.988 2.950 -1.347) 5.950 5.163 ( -2.737 1.914 1.901) 3.843 5.204 ( 0.585 -1.926 0.632) 2.110 5.259 ( -6.186 -1.239 0.316) 6.316 5.323 ( -1.943 1.670 0.640) 2.641 5.390 ( 0.839 -1.314 -0.039) 1.560 5.419 ( 0.790 0.875 -1.255) 1.721 5.527 ( 1.882 -0.578 -0.536) 2.040 5.582 ( 4.298 0.345 -2.244) 4.861 5.638 ( -1.462 -1.198 0.578) 1.977 5.654 ( -0.283 1.093 -0.097) 1.134 5.774 ( -1.843 -4.117 0.552) 4.544 5.831 ( 1.195 3.824 1.524) 4.287 5.886 ( 1.459 -0.170 4.595) 4.824 5.910 ( 0.846 -0.422 1.367) 1.662 5.952 ( -0.022 -0.319 0.647) 0.722 5.996 ( 0.225 -1.547 0.865) 1.787 6.025 ( 1.848 2.180 -0.477) 2.897 6.106 ( 3.635 0.199 -1.298) 3.865 6.166 ( 1.701 -0.531 -0.171) 1.790 6.213 ( 0.689 0.286 2.169) 2.294 6.308 ( -0.791 -0.211 3.004) 3.113 6.316 ( 0.696 0.494 0.409) 0.947 6.360 ( 0.873 -0.458 -3.026) 3.183 6.391 ( 1.376 0.087 -1.934) 2.376 6.725 ( 0.740 0.244 0.156) 0.795 6.779 ( 3.788 -0.957 -3.424) 5.195 6.853 ( -0.375 1.238 1.713) 2.147 6.997 ( -1.579 -0.522 -4.742) 5.025 8.408 ( 0.548 0.588 -0.049) 0.805 8.410 ( 0.764 -0.741 -0.094) 1.069 8.436 ( 0.337 -0.018 0.881) 0.943 8.450 ( -0.505 0.172 0.362) 0.645 8.676 ( 1.412 -0.100 0.722) 1.589 8.684 ( 2.148 0.093 0.544) 2.218 8.780 ( -0.752 -0.037 -0.618) 0.974 8.808 ( -0.452 0.008 -2.021) 2.071 10.147 ( -0.211 0.195 -0.054) 0.292 10.155 ( 0.169 -0.073 -0.507) 0.540 10.192 ( 0.763 -0.122 0.871) 1.165 10.236 ( -0.198 0.016 -1.080) 1.098 11.019 ( -1.395 4.709 -3.429) 5.990 11.079 ( 0.485 -6.355 -4.588) 7.854 11.162 ( 3.412 1.644 0.214) 3.794 11.206 ( 3.191 -1.410 -1.737) 3.897 11.254 ( 1.046 1.283 -4.692) 4.976 11.281 ( 3.657 0.285 -1.263) 3.880 11.761 ( -1.741 1.225 3.617) 4.197 11.892 ( -1.377 -4.948 -0.772) 5.193 11.919 ( 1.153 3.190 0.084) 3.393 12.017 ( -1.156 0.248 -2.402) 2.677 12.298 ( 1.502 0.160 5.687) 5.884 12.477 ( -4.352 -0.167 -1.287) 4.541 12.813 ( -7.481 2.191 1.990) 8.046 12.891 ( -7.100 -3.063 -0.428) 7.745 13.118 ( 3.249 6.057 0.417) 6.886 13.150 ( 4.533 -5.003 0.463) 6.767 13.359 ( 0.534 -0.556 -0.134) 0.782 13.373 ( 1.256 0.793 -0.364) 1.530 13.954 ( 4.174 -1.185 1.992) 4.774 14.190 ( -0.384 1.227 -1.291) 1.822 14.270 ( 7.057 0.027 -0.639) 7.086 14.365 ( -0.120 -0.148 -9.279) 9.281 14.417 ( -0.362 -0.064 6.953) 6.963 14.729 ( -3.923 0.007 -6.234) 7.366 15.453 ( -0.252 -0.571 8.396) 8.420 15.465 ( 0.428 0.644 8.571) 8.606 15.595 ( 0.825 -0.209 5.825) 5.887 15.712 ( -0.190 0.261 -1.147) 1.191 15.745 ( 2.052 -0.372 -0.108) 2.088 15.773 ( 1.259 0.375 -1.162) 1.754 15.919 ( -3.641 -0.002 6.167) 7.162 16.207 ( -16.313 -0.289 -1.344) 16.371 19.792 ( 2.816 -0.523 1.042) 3.047 19.862 ( 3.370 1.496 -2.187) 4.287 19.887 ( -0.636 0.422 -0.504) 0.915 19.899 ( -0.018 -0.234 -0.441) 0.500 19.923 ( 1.438 0.845 -0.245) 1.686 19.962 ( 9.216 -2.070 -3.617) 10.114 20.089 ( -1.014 0.041 6.754) 6.829 20.464 ( -3.569 0.082 -9.391) 10.047 ======================= Grid point 52 (17/28) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 6.826 2.748 7.260) 10.337 0.848 ( 0.631 -3.209 1.597) 3.639 1.002 ( 0.987 -2.658 6.213) 6.829 1.064 ( -4.461 2.459 5.299) 7.350 1.090 ( 1.809 -0.160 2.958) 3.471 1.108 ( -2.225 1.198 1.372) 2.876 1.165 ( 6.539 0.581 7.660) 10.088 1.228 ( 0.454 3.594 4.617) 5.869 1.275 ( -1.293 -3.049 5.157) 6.129 1.318 ( -2.051 -1.089 3.442) 4.152 1.379 ( 0.104 -6.011 -2.495) 6.509 1.453 ( -4.039 3.028 -0.514) 5.074 1.463 ( 2.420 2.296 -2.065) 3.923 1.477 ( -0.313 -2.227 -0.863) 2.409 1.589 ( 1.369 -0.054 -1.941) 2.376 1.607 ( 0.546 4.903 -1.468) 5.147 1.655 ( 0.372 -0.006 6.828) 6.839 1.692 ( -1.899 -1.359 2.121) 3.154 1.825 ( 1.055 -4.019 -2.162) 4.684 1.867 ( -3.255 2.874 -0.260) 4.350 2.091 ( 3.306 4.040 4.554) 6.928 2.141 ( -1.261 -1.703 2.785) 3.500 2.314 ( 6.522 -0.777 1.123) 6.664 2.333 ( 3.373 -0.291 2.376) 4.136 2.426 ( -3.432 -6.589 3.449) 8.191 2.445 ( -3.704 4.430 -2.444) 6.270 2.702 ( 3.395 1.642 -2.173) 4.352 2.723 ( 3.101 -1.739 -1.323) 3.794 2.771 ( 7.605 0.341 -0.487) 7.628 2.864 ( 4.539 -1.708 -3.292) 5.862 2.942 ( -2.894 -1.364 -0.128) 3.202 2.982 ( -5.658 4.822 -0.543) 7.454 3.096 ( -1.258 -0.668 2.140) 2.570 3.174 ( 1.837 0.211 -0.115) 1.853 3.272 ( -8.195 1.035 0.987) 8.319 3.338 ( -6.455 -0.404 -0.971) 6.540 3.349 ( -2.556 -2.112 -0.297) 3.329 3.393 ( -2.585 2.286 -0.617) 3.506 3.532 ( 0.121 0.321 -2.129) 2.157 3.608 ( -7.620 -2.233 2.383) 8.290 3.798 ( 2.548 2.700 0.976) 3.839 3.855 ( -3.791 -4.815 1.675) 6.353 3.921 ( 1.560 -1.967 -1.579) 2.966 3.954 ( -0.833 6.222 -1.888) 6.556 4.079 ( 2.235 -1.614 0.899) 2.900 4.121 ( -1.112 -0.606 0.216) 1.284 4.156 ( 2.777 -1.744 -0.441) 3.308 4.201 ( -1.663 -0.003 -0.474) 1.729 4.266 ( 2.423 4.650 -0.906) 5.321 4.295 ( -1.541 -2.607 -2.341) 3.827 4.363 ( 1.521 1.617 0.324) 2.244 4.390 ( 0.367 1.316 -3.665) 3.911 4.417 ( 0.216 -4.343 0.009) 4.348 4.440 ( -1.534 2.918 -1.838) 3.775 4.531 ( 4.336 -0.207 -1.094) 4.477 4.616 ( -3.422 -2.165 -1.199) 4.223 4.681 ( 0.288 1.560 0.098) 1.590 4.701 ( -1.305 -0.141 -0.394) 1.371 4.786 ( 3.623 -3.220 -0.282) 4.855 4.815 ( 3.807 2.929 -0.727) 4.858 4.835 ( -1.597 0.233 -1.104) 1.956 4.897 ( -5.292 -3.234 -0.724) 6.244 5.057 ( 1.189 3.257 1.280) 3.696 5.093 ( -3.237 0.648 1.724) 3.724 5.166 ( 1.594 1.947 -1.302) 2.833 5.185 ( -0.430 -0.328 -0.080) 0.546 5.215 ( 1.421 -1.383 0.016) 1.983 5.269 ( -3.012 -0.311 0.511) 3.071 5.448 ( 3.024 -1.198 -0.868) 3.366 5.455 ( 2.393 1.041 -0.576) 2.672 5.545 ( -0.463 1.459 0.521) 1.618 5.580 ( -3.222 -0.821 -0.286) 3.337 5.646 ( 3.096 -0.991 1.610) 3.627 5.713 ( 3.235 0.308 -0.666) 3.317 5.720 ( -1.776 -1.959 1.396) 2.991 5.802 ( -3.428 0.919 0.535) 3.589 5.919 ( 1.418 0.505 1.910) 2.432 5.932 ( 0.369 -0.126 -0.265) 0.471 5.954 ( 0.963 -0.614 0.870) 1.436 5.984 ( -1.374 0.587 1.445) 2.079 6.060 ( 2.087 -0.606 1.225) 2.494 6.105 ( -2.099 0.760 0.940) 2.422 6.231 ( 2.370 -0.836 2.244) 3.369 6.268 ( 0.930 0.381 0.362) 1.068 6.291 ( 1.929 1.100 1.449) 2.651 6.331 ( -0.162 -0.508 -1.189) 1.304 6.384 ( 1.506 -0.032 -2.110) 2.592 6.405 ( -0.239 -0.178 -2.026) 2.048 6.746 ( 1.402 0.076 0.446) 1.473 6.782 ( -1.980 -0.779 0.109) 2.131 6.895 ( 3.327 2.854 -4.516) 6.294 6.955 ( -2.653 -2.137 -5.259) 6.266 8.420 ( 0.588 0.498 -0.259) 0.814 8.424 ( 0.370 -0.785 -0.317) 0.924 8.440 ( 0.043 -0.910 0.192) 0.931 8.443 ( -0.212 1.190 0.285) 1.242 8.705 ( 1.361 -0.439 0.321) 1.465 8.719 ( 0.522 0.622 -0.378) 0.895 8.773 ( 0.600 -0.345 0.522) 0.867 8.795 ( -1.023 0.117 -0.660) 1.223 10.144 ( 0.009 0.118 -0.282) 0.306 10.150 ( -0.512 -0.008 -0.559) 0.758 10.211 ( 1.044 -0.162 0.387) 1.125 10.228 ( -0.640 0.064 -0.377) 0.745 11.020 ( 1.326 7.116 -4.314) 8.427 11.057 ( -1.976 -7.528 -4.568) 9.025 11.233 ( 2.243 -0.934 -1.552) 2.883 11.250 ( 0.685 0.986 -0.157) 1.211 11.295 ( 3.481 -0.429 -3.436) 4.910 11.336 ( 0.478 0.939 1.236) 1.624 11.757 ( 2.058 4.921 -2.172) 5.759 11.832 ( -4.453 -7.157 -2.557) 8.808 11.946 ( 1.769 1.867 -0.409) 2.604 11.986 ( -2.033 -0.035 -1.112) 2.317 12.342 ( 2.795 0.672 4.499) 5.339 12.400 ( -3.149 -0.626 2.704) 4.197 12.718 ( -1.639 3.194 0.653) 3.649 12.758 ( -5.293 -3.167 -0.432) 6.183 13.166 ( 1.746 5.033 1.283) 5.480 13.186 ( -0.088 -4.765 1.220) 4.919 13.380 ( 1.174 -0.605 0.571) 1.439 13.391 ( 0.229 0.890 0.685) 1.146 14.061 ( 5.903 -3.332 -4.028) 7.885 14.157 ( -3.354 2.830 -4.700) 6.430 14.369 ( 0.979 0.737 -1.691) 2.088 14.389 ( -0.133 0.451 2.250) 2.299 14.451 ( 7.913 -0.723 -1.231) 8.040 14.614 ( -7.494 -0.097 -4.571) 8.778 15.452 ( 0.223 -0.937 8.111) 8.168 15.462 ( -0.594 1.012 8.146) 8.230 15.657 ( 5.062 -0.526 4.579) 6.846 15.716 ( -0.042 0.370 -0.096) 0.385 15.783 ( 1.768 -0.756 1.994) 2.770 15.798 ( 1.576 1.746 0.256) 2.366 15.843 ( -3.377 0.102 2.337) 4.108 15.909 ( -11.886 -1.249 4.777) 12.871 19.846 ( 2.121 -1.451 1.214) 2.843 19.873 ( -0.838 0.979 -0.090) 1.292 19.887 ( 0.635 1.171 -0.414) 1.395 19.896 ( -0.307 -0.521 -0.078) 0.609 19.964 ( 2.857 1.833 1.423) 3.681 20.025 ( -2.735 -1.619 3.870) 5.008 20.200 ( 9.886 -0.790 -7.788) 12.610 20.363 ( -6.627 0.469 -8.978) 11.169 ======================= Grid point 56 (18/28) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 8.982 3.750 4.064) 10.548 0.795 ( 4.992 10.103 5.326) 12.464 0.928 ( -4.678 -2.087 5.158) 7.270 0.987 ( -1.111 0.109 3.328) 3.510 1.113 ( -0.354 -0.266 3.989) 4.014 1.154 ( 2.375 -1.512 6.136) 6.751 1.195 ( -0.568 -3.368 3.748) 5.071 1.229 ( 4.413 -0.481 0.565) 4.475 1.255 ( -3.616 2.581 3.662) 5.758 1.321 ( -1.980 0.762 2.355) 3.169 1.386 ( 1.757 -1.510 6.778) 7.163 1.415 ( -6.670 -3.023 -2.731) 7.816 1.471 ( -1.055 -1.450 -0.255) 1.811 1.511 ( 0.871 3.405 1.619) 3.870 1.570 ( -2.527 -1.750 -4.043) 5.079 1.600 ( 1.586 -2.685 4.230) 5.255 1.661 ( -1.487 -1.276 -0.102) 1.962 1.713 ( 0.368 -1.631 0.122) 1.676 1.826 ( -1.190 2.194 -1.095) 2.725 1.932 ( 0.901 -0.711 2.426) 2.684 2.032 ( 2.551 -0.555 3.020) 3.992 2.142 ( -0.164 -1.777 4.823) 5.143 2.239 ( 1.488 4.275 1.321) 4.715 2.245 ( 2.302 3.814 2.716) 5.218 2.442 ( -3.279 -2.774 -5.348) 6.859 2.543 ( 3.222 4.298 4.034) 6.718 2.635 ( 2.445 2.459 -1.254) 3.687 2.686 ( 3.554 3.228 0.352) 4.814 2.707 ( 4.202 3.282 -1.334) 5.496 2.782 ( 1.071 4.106 -2.990) 5.191 3.022 ( -0.427 -6.106 -0.251) 6.126 3.082 ( -1.412 -0.648 -0.461) 1.620 3.095 ( -2.212 -1.793 0.651) 2.921 3.212 ( -2.516 -5.779 1.336) 6.443 3.253 ( -4.184 2.971 -1.518) 5.351 3.387 ( -1.714 -1.149 -0.528) 2.130 3.430 ( 1.073 -5.155 0.385) 5.279 3.532 ( -3.858 -2.734 -0.741) 4.786 3.590 ( 1.168 -5.871 -1.710) 6.226 3.703 ( -6.222 -1.150 2.948) 6.981 3.730 ( -9.956 4.263 -0.678) 10.852 3.794 ( -4.826 -6.803 0.200) 8.343 3.877 ( 0.572 -10.196 2.265) 10.460 3.995 ( -7.252 -4.229 -2.713) 8.823 4.026 ( 2.308 1.054 2.269) 3.404 4.127 ( 1.545 5.253 0.278) 5.483 4.159 ( 0.705 -0.077 -0.437) 0.833 4.196 ( 0.415 2.378 -1.802) 3.012 4.270 ( 1.594 -2.063 -4.747) 5.416 4.296 ( 2.389 -1.608 -2.647) 3.912 4.342 ( -0.508 -1.265 0.146) 1.371 4.367 ( 1.368 4.228 -0.807) 4.516 4.422 ( 2.099 4.031 -1.282) 4.722 4.469 ( 1.185 2.477 -1.122) 2.966 4.544 ( 4.895 0.767 0.576) 4.988 4.628 ( -2.961 -3.554 0.260) 4.633 4.657 ( -0.390 2.923 -2.839) 4.094 4.712 ( 1.994 -0.012 -0.033) 1.994 4.772 ( 2.174 2.419 -0.670) 3.321 4.828 ( -2.974 3.315 1.214) 4.616 4.861 ( -0.361 -1.344 -0.253) 1.415 4.943 ( -4.152 0.297 -4.044) 5.804 5.029 ( 3.506 -1.280 -0.057) 3.733 5.085 ( 2.619 -4.164 -0.399) 4.935 5.147 ( 0.347 -2.843 2.641) 3.896 5.204 ( -2.192 1.761 1.075) 3.011 5.237 ( -5.005 -0.456 1.256) 5.181 5.273 ( -0.209 -4.218 -1.916) 4.637 5.373 ( 0.155 0.175 -0.317) 0.394 5.441 ( 1.923 1.734 0.119) 2.592 5.506 ( -0.991 -0.508 -1.182) 1.624 5.598 ( -2.855 -2.183 0.267) 3.604 5.611 ( 0.166 0.519 0.056) 0.548 5.693 ( 3.764 2.793 -0.406) 4.705 5.707 ( -5.877 -2.752 1.103) 6.583 5.880 ( 1.491 -0.878 0.876) 1.939 5.908 ( 0.983 2.739 2.411) 3.779 5.915 ( 1.762 1.281 2.870) 3.603 5.971 ( -0.482 0.248 0.220) 0.585 5.985 ( 1.520 1.362 0.240) 2.055 6.097 ( 4.051 3.746 0.261) 5.524 6.127 ( 3.073 1.839 0.167) 3.585 6.182 ( 0.880 2.368 0.323) 2.547 6.223 ( 1.978 0.405 1.322) 2.413 6.293 ( -1.010 0.048 1.555) 1.855 6.314 ( 0.457 -0.421 0.962) 1.145 6.378 ( 0.462 0.992 -2.479) 2.710 6.389 ( 0.176 0.141 -2.115) 2.127 6.659 ( -2.924 -2.844 -0.462) 4.105 6.802 ( -2.893 -2.693 1.495) 4.225 6.902 ( 6.859 5.450 -4.760) 9.970 7.023 ( 1.159 2.261 -4.728) 5.368 8.402 ( 0.090 0.101 -0.373) 0.396 8.423 ( -0.247 0.074 0.324) 0.414 8.434 ( 0.765 0.747 -0.101) 1.074 8.457 ( 0.498 0.190 0.369) 0.648 8.689 ( 0.377 1.011 0.352) 1.135 8.697 ( 1.822 1.127 0.535) 2.208 8.778 ( -0.354 -0.189 -0.261) 0.479 8.816 ( 0.949 0.931 -0.984) 1.654 10.141 ( -0.184 -0.529 0.032) 0.561 10.151 ( -0.447 -0.365 -0.417) 0.712 10.186 ( -0.771 -0.541 -0.006) 0.942 10.246 ( 0.751 0.750 -0.502) 1.174 10.960 ( -1.881 -4.675 -3.562) 6.171 11.140 ( 0.254 6.150 -2.975) 6.837 11.170 ( 2.954 0.135 -0.708) 3.041 11.228 ( -0.938 2.230 -1.385) 2.788 11.285 ( 5.058 1.993 -1.078) 5.542 11.316 ( 3.272 2.506 -5.124) 6.576 11.694 ( -4.552 -6.275 0.690) 7.783 11.864 ( -2.036 0.973 0.006) 2.257 11.985 ( 1.689 2.786 -1.381) 3.539 12.016 ( 1.631 0.025 -1.456) 2.187 12.305 ( 0.960 0.465 4.823) 4.939 12.439 ( -3.337 -2.889 0.648) 4.461 12.670 ( -7.495 -8.673 3.260) 11.917 12.963 ( -4.562 1.889 -1.131) 5.066 13.015 ( 1.378 -5.470 -1.383) 5.808 13.236 ( 2.740 3.864 3.305) 5.776 13.370 ( 0.880 1.733 0.391) 1.983 13.385 ( 1.885 0.459 -0.844) 2.116 13.944 ( -1.524 0.748 -1.946) 2.583 14.216 ( 2.713 1.251 -0.881) 3.115 14.343 ( 5.818 2.785 -1.739) 6.681 14.367 ( 0.627 2.667 -6.251) 6.825 14.412 ( -0.023 0.458 4.218) 4.243 14.720 ( -1.190 -1.201 -5.099) 5.372 15.442 ( -0.949 -0.525 8.931) 8.997 15.484 ( 1.610 0.905 8.122) 8.329 15.579 ( -0.859 -0.322 4.734) 4.822 15.730 ( 0.907 0.642 -0.475) 1.209 15.745 ( 0.596 0.831 0.881) 1.350 15.793 ( 1.597 0.783 -0.736) 1.925 15.862 ( -4.625 -4.363 3.795) 7.405 16.119 ( -8.038 -7.303 2.603) 11.168 19.760 ( -0.333 -0.157 0.563) 0.673 19.875 ( 0.313 -0.113 -1.103) 1.152 19.892 ( 0.599 -0.400 -0.110) 0.729 19.904 ( 0.205 0.475 -0.723) 0.889 19.923 ( 0.824 0.013 -0.473) 0.951 20.059 ( -2.385 -0.347 5.154) 5.690 20.097 ( 8.918 8.805 -4.622) 13.357 20.445 ( -1.822 -2.090 -8.443) 8.887 ======================= Grid point 57 (19/28) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -0.586 -1.796 0.344) 1.920 0.882 ( 3.007 1.707 6.371) 7.248 0.941 ( 0.034 0.404 3.822) 3.843 1.006 ( 3.734 -5.763 3.139) 7.550 1.055 ( -1.213 -4.345 2.181) 5.011 1.089 ( -3.947 -4.706 3.991) 7.325 1.168 ( -2.041 -2.459 2.184) 3.871 1.214 ( 0.058 -0.370 5.885) 5.897 1.275 ( -1.773 -1.922 6.113) 6.649 1.278 ( 0.083 -2.108 1.417) 2.542 1.365 ( 0.595 1.441 1.214) 1.976 1.443 ( 1.827 -1.878 3.586) 4.442 1.470 ( -0.981 4.517 -0.804) 4.692 1.504 ( -3.135 -1.157 -2.547) 4.202 1.537 ( 1.266 0.157 -0.406) 1.339 1.619 ( -1.080 -0.691 2.330) 2.659 1.665 ( 3.373 -1.865 -0.588) 3.899 1.751 ( 0.074 4.826 2.293) 5.343 1.781 ( 0.405 0.796 1.545) 1.785 1.940 ( -0.362 3.227 -0.222) 3.255 2.080 ( -4.792 -3.084 4.673) 7.369 2.109 ( 3.892 -1.601 1.589) 4.499 2.238 ( -0.504 -5.055 1.489) 5.294 2.307 ( 2.222 1.324 -0.157) 2.591 2.400 ( -0.736 -2.117 -4.364) 4.906 2.601 ( 2.664 10.332 5.011) 11.788 2.706 ( 2.028 1.646 0.018) 2.612 2.791 ( 4.949 6.260 -2.557) 8.379 2.812 ( 6.149 3.239 -1.032) 7.026 2.840 ( 6.546 -0.280 -2.629) 7.060 2.922 ( -6.460 -0.803 -0.457) 6.526 3.063 ( -4.740 1.454 1.965) 5.333 3.077 ( -0.866 -0.400 1.748) 1.991 3.177 ( 4.027 -1.578 0.502) 4.355 3.227 ( 1.656 -3.469 -0.412) 3.866 3.293 ( -9.181 -1.774 0.243) 9.354 3.391 ( -11.522 4.097 0.712) 12.250 3.437 ( 0.151 1.262 -0.766) 1.484 3.468 ( -5.889 -5.051 1.828) 7.971 3.599 ( -0.950 0.804 -2.729) 3.000 3.709 ( -3.100 -6.729 2.314) 7.762 3.735 ( 5.118 -6.846 -3.791) 9.350 3.869 ( -1.120 -11.334 0.405) 11.397 3.907 ( 0.358 -3.375 -2.986) 4.521 4.060 ( -2.000 -1.485 0.844) 2.630 4.129 ( -0.751 2.263 -0.131) 2.388 4.188 ( 1.777 1.351 -1.134) 2.503 4.197 ( 0.430 0.639 -1.819) 1.975 4.256 ( -0.290 -0.753 -1.910) 2.074 4.325 ( -0.599 -1.424 -1.343) 2.047 4.358 ( 1.266 0.580 -2.268) 2.662 4.385 ( -0.229 3.624 -0.205) 3.637 4.462 ( 0.776 4.342 -1.792) 4.761 4.539 ( 2.927 3.046 0.681) 4.279 4.570 ( 0.977 1.395 0.811) 1.886 4.600 ( 0.366 3.889 0.449) 3.932 4.670 ( 0.096 1.293 -0.940) 1.601 4.717 ( 0.388 -4.311 0.475) 4.354 4.771 ( -1.629 4.513 0.441) 4.818 4.835 ( 0.826 1.181 0.995) 1.751 4.854 ( -0.158 -0.617 -2.781) 2.853 4.883 ( 1.054 1.081 -4.438) 4.687 5.071 ( -4.151 -0.608 1.491) 4.452 5.091 ( -0.134 -0.988 1.477) 1.782 5.125 ( -2.668 -2.030 1.678) 3.749 5.163 ( 1.338 -2.031 -0.722) 2.537 5.198 ( 0.716 -2.571 0.590) 2.733 5.271 ( 0.064 -0.615 -1.158) 1.313 5.435 ( 4.382 -2.044 0.040) 4.835 5.462 ( -0.677 -0.565 1.385) 1.642 5.515 ( 0.378 -2.868 -0.179) 2.898 5.536 ( -1.243 -2.817 -1.093) 3.267 5.590 ( -1.494 -1.448 1.476) 2.551 5.619 ( -2.221 -2.803 1.096) 3.741 5.773 ( 3.736 2.121 -1.211) 4.463 5.843 ( -3.520 0.655 1.507) 3.885 5.927 ( 1.705 0.477 1.889) 2.589 5.971 ( 0.405 1.419 -0.455) 1.544 5.975 ( 0.348 2.489 1.467) 2.910 5.995 ( 0.794 1.536 0.830) 1.918 6.114 ( 0.016 4.455 1.437) 4.681 6.172 ( -0.090 5.583 0.784) 5.639 6.217 ( 2.522 -0.223 2.717) 3.714 6.263 ( -1.494 -0.966 2.431) 3.012 6.303 ( 4.008 0.611 -0.612) 4.100 6.331 ( -0.130 0.085 -1.186) 1.196 6.385 ( 0.647 0.315 -2.205) 2.319 6.387 ( -0.465 -1.642 -1.987) 2.619 6.620 ( -1.035 -5.917 -1.282) 6.142 6.758 ( -1.376 -3.591 1.532) 4.139 7.007 ( 3.539 6.356 -5.296) 8.998 7.027 ( -0.773 5.975 -5.055) 7.865 8.407 ( 0.320 -0.262 -0.770) 0.874 8.420 ( -0.068 -0.639 -0.381) 0.747 8.448 ( 0.489 1.285 -0.155) 1.384 8.463 ( 0.027 0.634 0.130) 0.648 8.693 ( 0.102 -0.638 -0.188) 0.673 8.734 ( 1.490 0.822 0.214) 1.715 8.764 ( -0.864 -0.097 -0.071) 0.872 8.840 ( 1.037 3.554 1.302) 3.925 10.138 ( -0.176 -0.555 -0.083) 0.589 10.143 ( -0.310 -0.657 -0.645) 0.972 10.172 ( -0.281 -2.109 -0.201) 2.137 10.256 ( 0.228 1.263 0.066) 1.286 10.923 ( -1.756 -5.404 -3.941) 6.915 11.156 ( 0.938 4.596 -1.619) 4.962 11.210 ( 0.345 0.935 -0.946) 1.374 11.261 ( 4.974 -0.132 1.822) 5.299 11.345 ( 0.491 4.035 -6.663) 7.805 11.362 ( 0.071 1.660 -0.693) 1.800 11.611 ( -3.205 -9.884 -2.656) 10.725 11.852 ( 0.970 0.426 -1.754) 2.049 11.980 ( -0.497 0.881 -0.817) 1.300 12.051 ( 0.662 6.786 -2.400) 7.228 12.331 ( 0.893 -1.799 3.480) 4.018 12.389 ( -0.831 -0.420 4.543) 4.637 12.550 ( -4.249 -9.206 3.198) 10.632 12.865 ( -2.976 4.070 -2.552) 5.651 13.040 ( 0.119 -7.604 -1.011) 7.671 13.267 ( 0.868 2.953 5.255) 6.090 13.390 ( 0.695 1.864 0.056) 1.990 13.416 ( 0.704 1.054 -0.071) 1.269 13.937 ( 0.955 -5.194 -6.751) 8.571 14.254 ( 0.800 1.691 -0.555) 1.951 14.349 ( -0.904 1.040 -6.095) 6.249 14.386 ( -0.359 -1.303 1.996) 2.411 14.530 ( 8.440 6.938 -1.495) 11.028 14.663 ( -4.887 3.799 -3.257) 6.994 15.429 ( -0.235 -0.910 9.197) 9.245 15.497 ( -0.357 2.117 7.283) 7.592 15.607 ( 3.894 -3.298 3.996) 6.481 15.711 ( -5.059 -5.263 4.258) 8.451 15.745 ( 1.014 1.745 -0.445) 2.067 15.802 ( 0.190 -0.518 0.191) 0.584 15.841 ( 2.116 1.671 -0.225) 2.706 15.958 ( -6.476 2.045 5.793) 8.926 19.779 ( 1.273 -4.156 1.286) 4.533 19.874 ( -0.162 -0.531 -0.822) 0.992 19.897 ( -0.196 0.541 0.373) 0.686 19.907 ( 0.210 0.634 -0.636) 0.922 19.948 ( 1.007 -1.519 -0.598) 1.918 19.999 ( -2.367 -2.056 3.646) 4.809 20.264 ( 7.182 5.801 -6.495) 11.288 20.390 ( -3.929 1.456 -6.650) 7.860 ======================= Grid point 58 (20/28) ======================= q-point: (-0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -1.643 1.567 1.050) 2.501 0.875 ( -0.109 -5.479 5.026) 7.436 0.918 ( -1.933 -1.334 1.562) 2.821 1.028 ( -0.761 -3.969 4.364) 5.947 1.071 ( 2.791 -2.407 5.940) 6.990 1.100 ( 4.028 -0.648 3.943) 5.674 1.195 ( -3.798 1.133 7.429) 8.420 1.224 ( 0.533 1.495 0.983) 1.867 1.250 ( 0.857 -4.982 7.733) 9.239 1.285 ( 4.156 -9.157 -3.362) 10.603 1.405 ( -0.289 -0.487 5.357) 5.387 1.410 ( -1.311 5.130 -2.459) 5.838 1.434 ( -1.769 -1.952 1.101) 2.855 1.504 ( 3.924 2.603 0.304) 4.718 1.548 ( -0.225 -1.766 -0.645) 1.894 1.590 ( -1.197 -0.535 -0.594) 1.440 1.685 ( -3.221 0.929 2.284) 4.056 1.702 ( 0.002 3.021 0.888) 3.148 1.846 ( 1.109 0.597 -2.905) 3.166 1.922 ( -0.372 4.280 1.758) 4.642 2.022 ( -0.381 -1.364 5.549) 5.727 2.140 ( -0.886 -1.473 3.841) 4.209 2.237 ( 1.014 -4.727 1.199) 4.981 2.365 ( -3.685 -0.102 -0.860) 3.785 2.367 ( 3.723 -2.743 -3.991) 6.109 2.614 ( -2.027 9.138 5.035) 10.629 2.701 ( -2.238 2.108 -0.654) 3.143 2.787 ( -5.570 1.127 -1.124) 5.793 2.803 ( -5.277 5.179 -0.934) 7.453 2.891 ( -4.224 2.596 -2.126) 5.395 2.917 ( 3.681 -0.538 -2.767) 4.636 3.013 ( 1.632 3.659 1.700) 4.352 3.099 ( 0.255 -0.335 2.347) 2.385 3.160 ( -3.384 -1.973 -0.317) 3.930 3.250 ( 10.111 -0.457 1.462) 10.226 3.283 ( 1.590 -5.369 0.886) 5.669 3.344 ( 7.698 -0.163 -1.315) 7.811 3.400 ( -0.477 -0.739 0.410) 0.970 3.516 ( 4.754 1.379 -2.708) 5.642 3.639 ( 6.025 -0.183 1.104) 6.128 3.676 ( 0.783 -6.357 2.338) 6.819 3.788 ( -0.866 -9.217 -2.484) 9.585 3.850 ( -1.823 -6.567 -2.335) 7.204 3.957 ( -3.432 -8.175 -1.720) 9.032 3.982 ( 4.746 0.623 0.346) 4.799 4.143 ( 1.126 0.867 -0.126) 1.427 4.186 ( -1.090 0.625 -0.557) 1.374 4.228 ( 1.062 0.708 -2.755) 3.036 4.250 ( -0.887 2.114 -1.536) 2.760 4.305 ( -1.386 -1.909 -1.595) 2.848 4.341 ( -1.611 1.864 -1.502) 2.885 4.383 ( 0.440 2.892 -0.620) 2.991 4.477 ( 0.164 2.940 0.946) 3.092 4.534 ( 0.288 4.861 -0.233) 4.876 4.568 ( -5.004 4.289 1.937) 6.869 4.619 ( -1.548 -1.596 -0.004) 2.223 4.673 ( -1.082 -1.486 -2.314) 2.955 4.692 ( 3.474 2.212 -1.319) 4.324 4.808 ( 2.285 -0.328 -0.497) 2.362 4.822 ( -0.890 1.431 -1.158) 2.045 4.881 ( 0.001 4.809 0.903) 4.893 4.916 ( 1.720 -4.357 -3.913) 6.104 5.010 ( 0.093 3.057 1.074) 3.242 5.063 ( -1.395 -2.570 1.341) 3.217 5.088 ( -0.247 -2.725 1.948) 3.359 5.206 ( 2.180 0.929 -1.548) 2.831 5.221 ( 1.040 -3.271 0.578) 3.481 5.256 ( -1.486 -1.120 0.281) 1.882 5.403 ( -3.173 -4.353 -0.098) 5.388 5.483 ( -1.190 0.693 0.017) 1.377 5.501 ( 0.251 -0.175 -0.516) 0.600 5.561 ( 1.143 -4.035 0.047) 4.195 5.588 ( 1.897 -1.611 2.044) 3.220 5.640 ( 3.545 -5.229 1.223) 6.434 5.765 ( -3.940 2.931 0.447) 4.931 5.840 ( 2.822 0.539 -0.837) 2.992 5.942 ( -1.246 0.084 1.503) 1.954 5.953 ( -1.297 1.984 1.666) 2.898 5.965 ( 0.073 2.081 0.694) 2.195 6.010 ( -0.476 2.063 -0.102) 2.119 6.132 ( 1.435 2.954 1.799) 3.744 6.148 ( -1.891 6.999 1.748) 7.458 6.227 ( -1.269 -1.016 2.442) 2.934 6.268 ( -1.017 -0.282 0.940) 1.413 6.284 ( -1.685 1.754 -0.457) 2.475 6.333 ( -0.949 -0.666 -0.243) 1.185 6.377 ( 0.019 -0.894 -2.243) 2.415 6.400 ( 0.058 -0.450 -1.979) 2.031 6.621 ( 1.110 -6.052 -1.323) 6.293 6.754 ( 1.222 -3.524 1.326) 3.958 6.988 ( -3.033 7.539 -5.351) 9.730 7.047 ( 0.321 4.853 -4.865) 6.880 8.408 ( -0.313 -0.194 -0.810) 0.890 8.419 ( 0.143 -0.793 -0.349) 0.878 8.452 ( -0.397 1.394 -0.168) 1.459 8.458 ( -0.195 0.609 0.100) 0.648 8.696 ( 0.110 -0.881 -0.292) 0.935 8.728 ( -1.610 1.145 0.299) 1.999 8.768 ( 0.819 -0.238 -0.037) 0.854 8.841 ( -1.036 3.586 1.275) 3.944 10.135 ( 0.003 -0.559 -0.061) 0.562 10.143 ( 0.326 -0.643 -0.648) 0.970 10.175 ( 0.413 -2.117 -0.226) 2.169 10.256 ( -0.221 1.267 0.058) 1.288 10.908 ( 0.649 -4.119 -3.524) 5.460 11.161 ( -0.129 1.578 1.035) 1.891 11.227 ( 0.649 1.498 -0.854) 1.842 11.278 ( -5.113 0.973 -4.261) 6.726 11.337 ( -0.112 3.117 -1.560) 3.488 11.343 ( -1.274 2.810 -1.688) 3.517 11.595 ( 2.423 -8.673 -4.119) 9.902 11.876 ( 0.408 -2.142 -1.440) 2.613 11.985 ( 1.070 0.853 -0.557) 1.478 12.046 ( -1.297 7.946 -2.409) 8.403 12.320 ( -1.117 -1.295 3.327) 3.740 12.398 ( 0.942 -0.959 3.294) 3.558 12.540 ( 3.754 -8.683 3.983) 10.264 12.876 ( 4.062 3.768 -1.681) 5.790 13.027 ( -1.361 -7.188 -1.492) 7.466 13.273 ( -0.446 2.450 5.316) 5.870 13.393 ( -0.362 1.722 -0.321) 1.789 13.408 ( -1.358 1.394 0.281) 1.967 13.957 ( 0.240 -6.526 -6.735) 9.381 14.246 ( -1.383 2.657 -0.666) 3.069 14.338 ( 0.160 1.312 -4.314) 4.512 14.387 ( 0.369 -0.823 0.288) 0.947 14.529 ( -7.986 6.521 -1.805) 10.467 14.665 ( 4.709 3.731 -2.907) 6.674 15.432 ( 0.427 -1.103 9.211) 9.287 15.491 ( -0.062 2.192 6.982) 7.318 15.615 ( -3.851 -3.416 4.471) 6.818 15.701 ( 4.550 -3.982 3.835) 7.160 15.761 ( -0.068 1.447 0.343) 1.489 15.785 ( -1.081 -0.611 -0.208) 1.259 15.839 ( -1.270 1.387 -0.480) 1.941 15.970 ( 6.514 1.532 5.847) 8.886 19.781 ( -1.216 -4.673 1.083) 4.949 19.872 ( 0.047 -0.411 -0.750) 0.857 19.889 ( -0.252 1.143 0.250) 1.197 19.910 ( -0.068 0.703 -0.752) 1.032 19.932 ( -1.067 -0.803 -0.019) 1.335 20.015 ( 2.483 -2.737 3.438) 5.047 20.276 ( -7.391 5.328 -6.122) 10.977 20.381 ( 4.371 1.664 -7.021) 8.436 ======================= Grid point 62 (21/28) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -2.051 -1.429 1.835) 3.101 0.848 ( -1.628 -2.369 -0.637) 2.944 0.883 ( 2.008 -2.227 3.849) 4.879 0.957 ( -5.177 -2.314 2.042) 6.027 0.979 ( -3.746 -0.967 1.822) 4.276 1.008 ( -4.890 -5.658 1.311) 7.592 1.157 ( -1.181 0.698 5.475) 5.644 1.180 ( -1.808 -1.583 1.895) 3.060 1.219 ( 1.713 0.416 2.850) 3.351 1.279 ( 2.018 -0.181 4.608) 5.034 1.340 ( -4.454 -2.176 0.952) 5.047 1.406 ( -2.574 -3.379 -3.549) 5.536 1.448 ( 2.029 1.126 9.812) 10.083 1.532 ( 0.310 1.982 -2.257) 3.019 1.566 ( -0.817 -1.785 1.440) 2.435 1.660 ( 5.852 1.926 1.069) 6.253 1.690 ( 0.676 4.086 1.755) 4.498 1.785 ( 1.652 0.067 1.572) 2.281 1.845 ( 1.360 3.596 3.439) 5.158 1.983 ( 1.761 1.757 1.589) 2.952 2.022 ( -0.381 -2.408 2.236) 3.308 2.115 ( -0.225 1.418 4.494) 4.718 2.163 ( -2.238 -2.680 -2.165) 4.108 2.331 ( -2.191 0.744 -2.206) 3.197 2.338 ( -0.395 -2.984 -3.588) 4.684 2.733 ( 3.025 3.660 4.921) 6.838 2.788 ( 3.422 4.028 -0.335) 5.296 2.829 ( 3.242 -0.961 -1.692) 3.781 2.866 ( 1.424 1.118 -2.925) 3.440 2.923 ( 1.905 4.855 -0.843) 5.283 2.975 ( 3.808 6.878 -1.103) 7.939 3.055 ( -1.471 -2.219 1.189) 2.916 3.103 ( -0.446 0.276 2.006) 2.073 3.115 ( 2.176 0.894 1.433) 2.755 3.184 ( -3.480 -2.546 -0.044) 4.312 3.223 ( -4.273 -5.449 0.894) 6.982 3.347 ( 1.165 -3.561 1.895) 4.199 3.397 ( 2.287 -1.613 4.214) 5.059 3.488 ( -10.449 2.028 4.608) 11.599 3.544 ( -3.106 -9.087 5.133) 10.889 3.643 ( -0.630 0.031 -3.198) 3.260 3.672 ( 2.804 1.172 -7.046) 7.673 3.754 ( -3.601 1.853 -6.471) 7.634 3.821 ( -0.837 -2.838 -5.669) 6.395 3.930 ( -6.528 -8.446 -4.962) 11.772 4.174 ( 1.055 1.116 -0.388) 1.584 4.191 ( 0.385 -0.198 -1.493) 1.554 4.210 ( -0.158 0.851 -1.748) 1.951 4.241 ( -1.601 -1.439 -1.886) 2.862 4.356 ( 2.970 2.242 0.136) 3.724 4.389 ( 2.115 2.505 -0.285) 3.291 4.421 ( 0.402 0.183 0.947) 1.045 4.489 ( -0.270 -0.567 2.082) 2.174 4.607 ( -0.509 3.890 -1.109) 4.077 4.615 ( 1.062 -1.983 0.163) 2.256 4.642 ( 2.583 1.467 1.007) 3.137 4.665 ( 1.713 1.967 1.188) 2.867 4.703 ( -0.399 -0.760 0.951) 1.281 4.829 ( -0.331 1.206 -4.438) 4.611 4.841 ( -0.304 -0.056 -4.770) 4.780 4.881 ( 5.974 2.366 1.145) 6.527 4.942 ( -2.241 5.304 0.853) 5.821 5.018 ( 1.169 -4.349 1.127) 4.642 5.062 ( -1.746 -3.362 2.212) 4.386 5.101 ( 3.179 1.392 0.371) 3.490 5.137 ( -2.340 -0.241 0.093) 2.354 5.179 ( -3.263 -0.216 -1.162) 3.470 5.216 ( -2.022 -3.382 -0.062) 3.941 5.343 ( -1.782 -3.196 -0.610) 3.709 5.470 ( -1.696 0.003 1.290) 2.131 5.487 ( -0.034 -0.297 -0.034) 0.301 5.516 ( -2.480 -2.375 2.748) 4.398 5.549 ( 1.036 0.761 0.736) 1.481 5.611 ( -0.069 -0.010 1.561) 1.562 5.807 ( 1.497 1.463 -0.706) 2.209 5.833 ( -1.084 -1.192 -0.229) 1.627 5.944 ( 0.492 0.892 -0.644) 1.206 5.981 ( 1.164 0.014 0.722) 1.369 5.991 ( -0.424 0.214 0.206) 0.518 6.047 ( 1.666 1.845 2.262) 3.361 6.182 ( 1.122 1.424 2.959) 3.470 6.202 ( -0.178 -0.385 3.651) 3.676 6.260 ( 2.696 1.992 1.006) 3.499 6.280 ( 0.154 1.471 0.777) 1.671 6.313 ( 0.336 0.634 0.281) 0.771 6.326 ( 1.214 -0.299 -1.895) 2.270 6.349 ( -1.417 -1.278 -1.842) 2.652 6.394 ( -0.055 0.294 -1.984) 2.007 6.547 ( -1.642 -1.628 -2.300) 3.262 6.705 ( -1.301 -1.373 1.306) 2.299 7.098 ( 3.214 2.737 -5.146) 6.656 7.111 ( 1.392 1.909 -5.334) 5.834 8.409 ( 0.121 0.263 -1.390) 1.419 8.412 ( -0.053 -0.183 -1.282) 1.296 8.464 ( 0.067 0.160 -0.078) 0.190 8.472 ( 0.546 0.445 -0.143) 0.719 8.683 ( -0.349 -0.326 -0.234) 0.532 8.750 ( 0.960 0.775 0.391) 1.294 8.762 ( -0.422 -0.258 0.197) 0.533 8.904 ( 2.071 2.086 3.218) 4.358 10.128 ( -0.112 -0.300 0.062) 0.326 10.131 ( -0.436 -0.371 -0.446) 0.726 10.142 ( -1.019 -0.906 -0.816) 1.589 10.272 ( 0.356 0.361 0.262) 0.571 10.854 ( -1.464 -1.647 -3.157) 3.850 11.190 ( 1.751 1.136 2.798) 3.491 11.232 ( -0.344 0.178 3.349) 3.372 11.279 ( -0.859 0.021 -0.550) 1.020 11.396 ( 2.052 1.659 -4.321) 5.063 11.410 ( 1.458 1.330 -5.168) 5.532 11.469 ( -2.639 -2.977 -6.889) 7.955 11.834 ( -1.471 -1.228 -2.301) 2.995 11.996 ( 0.401 0.510 -1.112) 1.287 12.175 ( 3.952 4.091 -4.377) 7.178 12.299 ( -0.417 -0.605 3.517) 3.593 12.377 ( -0.429 -0.439 5.752) 5.785 12.415 ( -4.098 -4.191 5.577) 8.090 12.907 ( -1.663 -0.296 -2.886) 3.344 12.918 ( -1.320 -2.724 -2.800) 4.124 13.298 ( 0.514 0.570 7.975) 8.012 13.427 ( 0.467 1.179 -0.206) 1.284 13.428 ( 1.125 0.318 -0.400) 1.236 13.872 ( -1.937 -1.666 -9.319) 9.663 14.244 ( -0.644 -0.739 0.635) 1.168 14.370 ( -0.096 -0.297 0.361) 0.477 14.389 ( 1.233 1.367 -7.517) 7.739 14.661 ( 5.454 5.320 -1.566) 7.778 14.713 ( 0.262 0.322 -1.959) 2.002 15.420 ( -0.070 -0.018 9.991) 9.991 15.535 ( 1.285 0.562 6.758) 6.902 15.557 ( -1.175 -0.370 5.060) 5.208 15.625 ( -2.913 -3.053 1.709) 4.553 15.786 ( 0.740 2.133 0.298) 2.277 15.798 ( 1.118 -0.362 0.510) 1.281 15.862 ( 0.735 0.583 -1.285) 1.591 15.959 ( -1.543 -1.205 6.812) 7.087 19.718 ( -1.591 -1.609 0.640) 2.352 19.865 ( -0.258 -0.291 -0.171) 0.425 19.910 ( 0.844 0.620 0.128) 1.055 19.918 ( 0.014 0.686 -0.852) 1.094 19.928 ( 0.453 -0.637 -0.430) 0.892 19.958 ( -2.323 -1.693 1.349) 3.175 20.364 ( 3.201 3.643 -4.440) 6.575 20.401 ( -0.121 -0.524 -4.615) 4.646 ======================= Grid point 75 (22/28) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 0.000) 0.000 0.886 ( 0.000 0.000 0.000) 0.000 0.886 ( 0.000 -0.000 0.000) 0.000 1.214 ( 0.000 -0.000 -2.134) 2.134 1.214 ( 0.000 -0.000 2.134) 2.134 1.235 ( 0.000 -0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.293 ( 0.000 0.000 -0.000) 0.000 1.293 ( 0.000 0.000 -0.000) 0.000 1.463 ( 0.000 0.000 -4.473) 4.473 1.463 ( 0.000 0.000 4.473) 4.473 1.539 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 -1.467) 1.467 1.666 ( 0.000 0.000 1.467) 1.467 1.753 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 -14.604) 14.604 1.883 ( -0.000 -0.000 14.604) 14.604 2.079 ( 0.000 -0.000 -3.845) 3.845 2.079 ( 0.000 -0.000 3.845) 3.845 2.212 ( -0.000 0.000 0.000) 0.000 2.212 ( -0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 -2.559) 2.559 2.538 ( 0.000 0.000 2.559) 2.559 2.541 ( 0.000 0.000 -1.857) 1.857 2.541 ( 0.000 0.000 1.857) 1.857 2.652 ( 0.000 -0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 -0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.217 ( -0.000 0.000 0.000) 0.000 3.217 ( 0.000 -0.000 0.000) 0.000 3.335 ( 0.000 -0.000 -1.555) 1.555 3.335 ( 0.000 0.000 1.555) 1.555 3.517 ( -0.000 0.000 -0.025) 0.025 3.517 ( 0.000 0.000 0.025) 0.025 3.720 ( 0.000 -0.000 0.000) 0.000 3.720 ( 0.000 -0.000 0.000) 0.000 3.980 ( -0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 4.001 ( 0.000 0.000 -5.424) 5.424 4.001 ( 0.000 -0.000 5.424) 5.424 4.053 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 -3.790) 3.790 4.082 ( 0.000 -0.000 3.790) 3.790 4.294 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 -0.000 0.000) 0.000 4.339 ( 0.000 0.000 -5.884) 5.884 4.339 ( 0.000 0.000 5.884) 5.884 4.347 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 -1.255) 1.255 4.466 ( 0.000 0.000 1.255) 1.255 4.740 ( 0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 -0.163) 0.163 4.813 ( 0.000 0.000 0.163) 0.163 4.926 ( 0.000 -0.000 -4.127) 4.127 4.926 ( 0.000 -0.000 4.127) 4.127 4.958 ( 0.000 -0.000 0.000) 0.000 4.958 ( 0.000 -0.000 0.000) 0.000 5.206 ( -0.000 0.000 0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 -1.804) 1.804 5.343 ( -0.000 0.000 1.804) 1.804 5.416 ( 0.000 0.000 -0.143) 0.143 5.416 ( -0.000 0.000 0.143) 0.143 5.491 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 -0.000 0.000) 0.000 5.943 ( 0.000 0.000 -0.044) 0.044 5.943 ( 0.000 0.000 0.044) 0.044 5.982 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 6.009 ( 0.000 0.000 -2.510) 2.510 6.009 ( 0.000 0.000 2.510) 2.510 6.184 ( 0.000 0.000 -3.518) 3.518 6.184 ( 0.000 -0.000 3.518) 3.518 6.321 ( 0.000 0.000 -2.473) 2.473 6.321 ( 0.000 0.000 2.473) 2.473 6.353 ( 0.000 0.000 0.000) 0.000 6.353 ( 0.000 -0.000 0.000) 0.000 6.716 ( 0.000 0.000 0.000) 0.000 6.716 ( 0.000 0.000 0.000) 0.000 6.929 ( 0.000 0.000 -3.612) 3.612 6.929 ( 0.000 0.000 3.612) 3.612 8.401 ( 0.000 0.000 0.000) 0.000 8.401 ( -0.000 0.000 0.000) 0.000 8.455 ( -0.000 0.000 -0.660) 0.660 8.455 ( 0.000 0.000 0.660) 0.660 8.667 ( -0.000 0.000 0.000) 0.000 8.667 ( 0.000 0.000 0.000) 0.000 8.780 ( 0.000 0.000 -0.520) 0.520 8.780 ( 0.000 0.000 0.520) 0.520 10.149 ( 0.000 0.000 0.000) 0.000 10.149 ( 0.000 0.000 0.000) 0.000 10.210 ( -0.000 0.000 -1.332) 1.332 10.210 ( 0.000 0.000 1.332) 1.332 11.011 ( 0.000 0.000 0.000) 0.000 11.011 ( 0.000 0.000 0.000) 0.000 11.140 ( 0.000 0.000 -0.386) 0.386 11.140 ( 0.000 0.000 0.386) 0.386 11.202 ( -0.000 0.000 0.000) 0.000 11.202 ( 0.000 0.000 0.000) 0.000 11.898 ( 0.000 0.000 0.000) 0.000 11.898 ( 0.000 -0.000 0.000) 0.000 11.936 ( 0.000 0.000 -5.732) 5.732 11.936 ( 0.000 0.000 5.732) 5.732 12.421 ( 0.000 -0.000 -6.117) 6.117 12.421 ( 0.000 0.000 6.117) 6.117 13.002 ( 0.000 -0.000 0.000) 0.000 13.002 ( -0.000 -0.000 0.000) 0.000 13.031 ( -0.000 -0.000 -1.871) 1.871 13.031 ( 0.000 0.000 1.871) 1.871 13.345 ( -0.000 0.000 0.000) 0.000 13.345 ( 0.000 0.000 0.000) 0.000 14.106 ( 0.000 0.000 -11.447) 11.447 14.106 ( 0.000 0.000 11.447) 11.447 14.194 ( 0.000 0.000 0.000) 0.000 14.194 ( 0.000 0.000 0.000) 0.000 14.602 ( -0.000 0.000 -8.601) 8.601 14.602 ( 0.000 0.000 8.601) 8.601 15.566 ( 0.000 0.000 0.000) 0.000 15.566 ( 0.000 0.000 0.000) 0.000 15.695 ( 0.000 0.000 0.000) 0.000 15.695 ( 0.000 0.000 0.000) 0.000 15.700 ( 0.000 0.000 -3.485) 3.485 15.700 ( -0.000 0.000 3.485) 3.485 16.177 ( 0.000 0.000 -11.686) 11.686 16.177 ( 0.000 -0.000 11.686) 11.686 19.762 ( 0.000 0.000 0.000) 0.000 19.762 ( 0.000 0.000 0.000) 0.000 19.891 ( 0.000 0.000 0.000) 0.000 19.891 ( 0.000 0.000 0.000) 0.000 19.899 ( 0.000 -0.000 -0.145) 0.145 19.899 ( 0.000 0.000 0.145) 0.145 20.290 ( -0.000 0.000 -9.827) 9.827 20.290 ( 0.000 0.000 9.827) 9.827 ======================= Grid point 77 (23/28) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 8.225 4.400 0.000) 9.328 0.774 ( 6.997 -3.237 -0.000) 7.710 0.928 ( 4.594 -3.708 0.000) 5.903 1.050 ( 13.182 3.769 0.000) 13.710 1.142 ( -0.972 -4.247 0.000) 4.357 1.166 ( -2.563 -2.229 0.000) 3.397 1.201 ( -5.186 0.442 0.000) 5.205 1.276 ( -0.655 9.478 0.000) 9.501 1.277 ( -0.399 1.191 -0.000) 1.256 1.355 ( 3.067 -4.181 0.000) 5.185 1.427 ( -3.205 -2.655 0.000) 4.162 1.439 ( -1.933 0.149 0.000) 1.939 1.517 ( -2.347 -0.437 0.000) 2.387 1.522 ( -1.089 0.294 0.000) 1.128 1.599 ( -3.363 2.199 0.000) 4.018 1.643 ( -3.934 -3.677 0.000) 5.385 1.684 ( -1.707 -1.493 0.000) 2.268 1.770 ( -0.812 4.258 0.000) 4.335 1.865 ( -1.353 3.814 0.000) 4.046 1.902 ( -0.088 -3.655 0.000) 3.656 2.109 ( 2.777 5.806 -0.000) 6.436 2.139 ( 4.965 -5.260 0.000) 7.234 2.225 ( 1.602 -1.048 0.000) 1.915 2.248 ( 3.581 -0.352 0.000) 3.598 2.505 ( -1.664 -6.798 0.000) 6.999 2.505 ( -3.064 7.675 -0.000) 8.264 2.576 ( 3.697 -0.201 0.000) 3.703 2.591 ( 5.409 -0.498 0.000) 5.432 2.692 ( 3.207 -2.878 0.000) 4.309 2.738 ( 5.550 2.021 0.000) 5.907 3.058 ( -5.952 -0.019 -0.000) 5.952 3.089 ( -5.680 5.881 0.000) 8.176 3.152 ( -3.880 -5.946 0.000) 7.100 3.158 ( -1.775 0.850 0.000) 1.968 3.348 ( -0.893 -5.157 0.000) 5.234 3.353 ( 1.454 3.802 0.000) 4.070 3.437 ( -5.909 3.194 0.000) 6.717 3.510 ( -0.986 -1.976 0.000) 2.208 3.626 ( -12.241 4.167 0.000) 12.931 3.757 ( 2.231 -6.673 0.000) 7.036 3.871 ( -4.382 -0.074 0.000) 4.382 3.921 ( 0.430 2.049 0.000) 2.094 3.952 ( -10.856 1.527 0.000) 10.962 3.957 ( -4.505 1.844 -0.000) 4.867 4.058 ( 0.986 -3.342 0.000) 3.484 4.082 ( 3.533 -3.355 0.000) 4.872 4.135 ( 1.701 -0.849 -0.000) 1.901 4.148 ( 3.436 2.912 0.000) 4.503 4.221 ( 1.710 6.201 0.000) 6.432 4.294 ( -0.390 3.861 0.000) 3.880 4.305 ( -1.830 -3.860 0.000) 4.272 4.335 ( 2.507 -3.592 0.000) 4.380 4.399 ( -0.186 -2.395 0.000) 2.402 4.405 ( 3.502 -2.620 0.000) 4.373 4.482 ( 2.015 5.234 0.000) 5.608 4.617 ( 6.880 -1.930 0.000) 7.145 4.668 ( -1.740 0.241 0.000) 1.757 4.704 ( -2.000 4.024 0.000) 4.494 4.769 ( -1.068 2.324 0.000) 2.558 4.784 ( -4.313 -6.367 0.000) 7.690 4.869 ( -3.166 0.185 0.000) 3.171 4.959 ( -0.800 -6.172 0.000) 6.224 5.006 ( 4.718 4.163 0.000) 6.292 5.058 ( 6.599 3.697 0.000) 7.564 5.191 ( -2.261 1.620 0.000) 2.781 5.208 ( -0.023 -1.487 0.000) 1.487 5.264 ( -7.171 -0.193 0.000) 7.174 5.332 ( -2.043 0.761 0.000) 2.180 5.392 ( 0.314 -2.668 0.000) 2.687 5.400 ( 1.506 2.158 0.000) 2.631 5.532 ( 3.913 -3.733 0.000) 5.408 5.547 ( 3.368 3.874 0.000) 5.133 5.646 ( -0.828 1.620 0.000) 1.819 5.651 ( -0.587 -2.224 0.000) 2.300 5.778 ( -1.197 -4.866 0.000) 5.011 5.849 ( 2.590 4.833 0.000) 5.483 5.923 ( -1.528 -0.346 0.000) 1.567 5.949 ( -0.466 0.277 0.000) 0.542 5.960 ( -0.518 -0.071 0.000) 0.523 6.010 ( 1.452 -3.346 0.000) 3.647 6.018 ( 1.765 2.289 0.000) 2.891 6.094 ( 5.787 1.002 0.000) 5.873 6.180 ( 0.420 -0.436 -0.000) 0.605 6.209 ( 2.428 0.295 0.000) 2.445 6.313 ( -0.533 -0.731 0.000) 0.905 6.334 ( 1.371 0.380 0.000) 1.423 6.349 ( -0.526 0.469 0.000) 0.704 6.363 ( 0.611 -0.438 0.000) 0.751 6.735 ( 1.477 -5.084 -0.000) 5.294 6.736 ( 1.760 5.124 0.000) 5.418 6.902 ( -2.367 3.861 -0.000) 4.528 6.916 ( -1.256 -3.849 0.000) 4.049 8.408 ( 0.530 0.881 0.000) 1.028 8.409 ( 0.630 -0.955 0.000) 1.144 8.448 ( -0.509 -0.869 0.000) 1.007 8.452 ( -0.249 0.963 0.000) 0.994 8.684 ( 1.397 0.006 0.000) 1.397 8.690 ( 1.770 0.002 0.000) 1.770 8.777 ( -0.135 -0.485 0.000) 0.503 8.781 ( 0.103 0.448 0.000) 0.459 10.147 ( -0.247 0.287 0.000) 0.378 10.150 ( -0.134 -0.194 0.000) 0.236 10.212 ( 0.281 -1.456 -0.000) 1.483 10.213 ( 0.329 1.378 0.000) 1.417 10.978 ( -1.520 4.253 0.000) 4.517 11.020 ( 0.244 -5.484 0.000) 5.489 11.154 ( 1.744 0.697 0.000) 1.878 11.189 ( 2.066 0.198 0.000) 2.076 11.228 ( 2.609 -0.636 0.000) 2.686 11.257 ( 5.931 1.013 0.000) 6.017 11.813 ( -5.413 4.076 0.000) 6.776 11.883 ( -2.276 -7.641 0.000) 7.972 11.929 ( -0.077 2.633 0.000) 2.634 11.977 ( 1.235 0.683 0.000) 1.411 12.411 ( -0.599 -1.071 -0.000) 1.228 12.414 ( -0.412 1.496 0.000) 1.552 12.845 ( -7.970 6.312 0.000) 10.167 12.876 ( -7.444 -7.992 0.000) 10.922 13.123 ( 4.134 8.651 0.000) 9.588 13.153 ( 4.586 -7.188 0.000) 8.527 13.355 ( 1.189 -0.136 0.000) 1.197 13.367 ( 1.870 0.274 0.000) 1.890 14.055 ( -2.402 -7.011 -0.000) 7.411 14.092 ( -0.888 7.092 0.000) 7.147 14.259 ( 5.594 1.503 0.000) 5.793 14.274 ( 5.507 -1.648 0.000) 5.749 14.575 ( -2.646 4.098 -0.000) 4.878 14.580 ( -2.214 -4.071 0.000) 4.634 15.558 ( -0.625 -0.561 0.000) 0.840 15.572 ( 0.006 0.967 0.000) 0.967 15.669 ( 0.419 -3.255 -0.000) 3.282 15.680 ( 0.190 2.507 0.000) 2.514 15.742 ( 2.528 -0.695 -0.000) 2.622 15.748 ( 2.218 1.185 0.000) 2.514 16.083 ( -8.223 5.420 0.000) 9.848 16.090 ( -7.821 -5.701 -0.000) 9.678 19.817 ( 3.610 -3.838 0.000) 5.269 19.823 ( 4.916 4.869 -0.000) 6.919 19.880 ( -0.590 -0.021 0.000) 0.590 19.894 ( 0.215 -0.003 0.000) 0.215 19.921 ( 2.162 1.578 0.000) 2.677 19.929 ( 3.880 -2.523 0.000) 4.628 20.257 ( -3.212 -3.875 -0.000) 5.034 20.267 ( -2.297 3.862 0.000) 4.494 ======================= Grid point 79 (24/28) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 2.754 -3.194 0.000) 4.217 0.896 ( 1.508 5.433 0.000) 5.639 1.035 ( 4.368 -7.260 0.000) 8.473 1.074 ( -2.310 2.492 0.000) 3.398 1.131 ( -1.029 1.091 0.000) 1.499 1.157 ( -2.514 0.762 0.000) 2.627 1.268 ( 1.705 9.256 -0.000) 9.412 1.278 ( 4.284 -8.049 0.000) 9.119 1.311 ( 6.090 3.081 -0.000) 6.825 1.331 ( -2.233 -3.191 0.000) 3.895 1.391 ( -1.492 -5.299 0.000) 5.505 1.419 ( 0.353 1.986 0.000) 2.017 1.448 ( -3.072 2.273 0.000) 3.821 1.500 ( -2.143 -4.999 0.000) 5.439 1.566 ( -0.492 4.518 -0.000) 4.545 1.568 ( -1.694 1.078 0.000) 2.008 1.693 ( 0.943 -2.957 0.000) 3.103 1.724 ( -2.730 3.414 0.000) 4.371 1.852 ( 0.404 4.463 -0.000) 4.481 1.878 ( -1.795 -4.282 0.000) 4.643 2.177 ( 3.243 6.915 0.000) 7.638 2.201 ( 0.877 -4.223 -0.000) 4.313 2.295 ( 4.229 -4.681 0.000) 6.308 2.317 ( 2.252 0.527 0.000) 2.313 2.447 ( -1.876 9.988 0.000) 10.162 2.466 ( -2.781 -10.715 0.000) 11.070 2.669 ( 4.994 0.591 0.000) 5.029 2.710 ( 2.744 -1.770 0.000) 3.265 2.770 ( 5.410 0.553 0.000) 5.438 2.812 ( 1.521 -0.006 0.000) 1.521 2.950 ( -2.887 -2.982 0.000) 4.150 2.971 ( -3.954 6.385 0.000) 7.510 3.124 ( -0.797 -1.111 0.000) 1.367 3.166 ( 5.123 0.371 0.000) 5.136 3.303 ( -14.998 1.331 0.000) 15.057 3.310 ( -5.798 0.561 0.000) 5.825 3.349 ( 1.249 -4.940 0.000) 5.096 3.387 ( -0.343 2.543 0.000) 2.566 3.498 ( 0.968 2.704 0.000) 2.872 3.637 ( -12.566 -3.358 0.000) 13.007 3.814 ( 3.102 2.492 0.000) 3.979 3.874 ( -3.200 -7.033 0.000) 7.727 3.904 ( 1.509 -2.354 0.000) 2.797 3.938 ( -1.084 8.479 0.000) 8.548 4.094 ( 2.844 -2.254 0.000) 3.629 4.131 ( -0.303 1.121 0.000) 1.161 4.154 ( 2.127 -1.264 0.000) 2.474 4.173 ( -0.241 1.123 0.000) 1.148 4.261 ( -0.738 -4.740 0.000) 4.797 4.291 ( -2.221 5.286 -0.000) 5.733 4.309 ( 4.308 1.470 0.000) 4.552 4.365 ( -0.456 -0.995 0.000) 1.095 4.389 ( 1.921 5.596 -0.000) 5.917 4.437 ( -1.364 -8.307 0.000) 8.419 4.525 ( 2.990 1.747 0.000) 3.463 4.602 ( -2.650 -2.235 0.000) 3.466 4.688 ( -1.687 -0.450 0.000) 1.746 4.689 ( -0.013 4.153 -0.000) 4.153 4.793 ( 1.864 0.404 0.000) 1.907 4.795 ( 4.760 -1.490 -0.000) 4.987 4.820 ( -0.580 0.301 0.000) 0.653 4.890 ( -4.517 -3.678 0.000) 5.825 5.094 ( 2.418 6.015 0.000) 6.483 5.118 ( -2.212 0.498 0.000) 2.267 5.138 ( -0.992 -0.740 0.000) 1.237 5.169 ( -1.539 -2.403 0.000) 2.853 5.221 ( 2.535 2.593 0.000) 3.626 5.277 ( -2.744 -2.231 0.000) 3.536 5.437 ( 2.818 -0.944 0.000) 2.972 5.447 ( 2.272 1.256 0.000) 2.596 5.558 ( -1.402 3.567 0.000) 3.833 5.567 ( -1.487 -2.823 0.000) 3.190 5.675 ( 3.358 6.003 0.000) 6.879 5.693 ( 5.514 -7.061 -0.000) 8.959 5.740 ( -2.539 -6.592 0.000) 7.064 5.811 ( -5.108 6.262 0.000) 8.082 5.927 ( 0.747 0.061 0.000) 0.749 5.935 ( -0.472 0.551 0.000) 0.726 5.967 ( 1.411 -1.147 0.000) 1.819 6.002 ( -1.511 0.456 0.000) 1.579 6.076 ( 2.956 -1.240 0.000) 3.206 6.122 ( -1.555 1.086 0.000) 1.897 6.255 ( 3.990 0.395 -0.000) 4.009 6.263 ( 2.283 0.120 0.000) 2.287 6.311 ( 0.494 -1.390 0.000) 1.476 6.330 ( -1.200 1.315 0.000) 1.781 6.363 ( 0.820 -0.083 -0.000) 0.824 6.367 ( -0.114 -0.506 0.000) 0.519 6.760 ( 0.962 -8.800 0.000) 8.853 6.767 ( 0.702 9.120 -0.000) 9.147 6.864 ( -0.580 5.614 0.000) 5.643 6.884 ( -1.825 -5.828 0.000) 6.107 8.418 ( 0.396 1.289 0.000) 1.348 8.420 ( 0.292 -1.452 -0.000) 1.481 8.442 ( -0.028 -1.258 0.000) 1.258 8.446 ( -0.341 1.440 0.000) 1.480 8.709 ( 0.860 -0.973 0.000) 1.299 8.714 ( 0.407 1.180 0.000) 1.248 8.781 ( 0.459 -2.287 0.000) 2.332 8.785 ( 0.181 2.046 0.000) 2.054 10.142 ( -0.206 0.049 0.000) 0.212 10.143 ( -0.358 0.051 0.000) 0.361 10.219 ( 0.292 -2.314 -0.000) 2.333 10.220 ( 0.222 2.231 0.000) 2.242 10.974 ( 0.981 6.707 0.000) 6.778 11.004 ( -1.610 -7.540 0.000) 7.710 11.199 ( 1.954 -0.556 0.000) 2.031 11.214 ( 0.413 0.803 0.000) 0.903 11.304 ( 4.693 -0.178 0.000) 4.696 11.354 ( 1.562 0.585 0.000) 1.668 11.739 ( -0.451 8.112 0.000) 8.124 11.802 ( -5.116 -9.646 0.000) 10.918 11.943 ( 1.338 0.990 0.000) 1.664 11.973 ( -1.315 0.373 0.000) 1.367 12.411 ( 0.484 -1.655 -0.000) 1.724 12.414 ( 0.269 2.460 0.000) 2.475 12.729 ( -3.068 6.675 0.000) 7.346 12.747 ( -4.636 -7.526 0.000) 8.840 13.181 ( 1.828 8.473 0.000) 8.667 13.197 ( 0.333 -7.976 0.000) 7.983 13.387 ( 1.544 -0.614 0.000) 1.661 13.397 ( 0.705 0.763 0.000) 1.039 14.041 ( 0.879 -10.193 -0.000) 10.231 14.070 ( -1.493 9.659 0.000) 9.773 14.381 ( 5.058 -4.920 0.000) 7.056 14.381 ( 5.898 5.659 -0.000) 8.174 14.503 ( -4.186 5.505 -0.000) 6.916 14.514 ( -4.320 -5.786 0.000) 7.221 15.550 ( -0.015 -0.401 0.000) 0.402 15.559 ( -0.842 0.621 0.000) 1.046 15.707 ( 2.069 1.438 -0.000) 2.520 15.712 ( 2.436 -3.160 0.000) 3.990 15.784 ( 2.067 0.772 0.000) 2.206 15.793 ( 2.583 1.543 -0.000) 3.009 15.916 ( -7.138 6.558 0.000) 9.693 15.925 ( -7.315 -7.578 -0.000) 10.532 19.856 ( 0.899 -0.967 0.000) 1.321 19.869 ( -0.536 0.341 0.000) 0.635 19.886 ( 1.231 0.778 0.000) 1.456 19.896 ( -0.044 -0.014 0.000) 0.046 20.010 ( 6.018 7.902 0.000) 9.932 20.042 ( 5.201 -8.047 -0.000) 9.581 20.176 ( -3.925 -6.290 -0.000) 7.414 20.201 ( -4.206 6.361 0.000) 7.626 ======================= Grid point 87 (25/28) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 3.027 1.775 0.000) 3.508 0.866 ( 5.472 3.591 0.000) 6.545 0.998 ( -1.681 5.658 0.000) 5.903 1.044 ( -7.309 -3.189 0.000) 7.974 1.109 ( 8.075 2.548 0.000) 8.467 1.200 ( 0.833 2.568 0.000) 2.700 1.228 ( -0.334 4.576 0.000) 4.588 1.244 ( 0.364 -6.774 -0.000) 6.784 1.267 ( 4.374 -1.832 0.000) 4.742 1.344 ( -9.665 -3.096 0.000) 10.148 1.376 ( -1.515 -3.749 0.000) 4.043 1.476 ( 3.856 3.269 0.000) 5.056 1.486 ( -0.486 -4.807 0.000) 4.832 1.492 ( -1.637 2.177 -0.000) 2.724 1.575 ( -1.975 -1.571 0.000) 2.523 1.635 ( -2.344 1.834 0.000) 2.976 1.657 ( -4.425 -2.169 0.000) 4.928 1.767 ( 3.855 -3.204 0.000) 5.012 1.832 ( -0.805 -2.878 0.000) 2.988 1.950 ( 0.846 2.182 0.000) 2.340 2.079 ( 2.323 -0.505 0.000) 2.377 2.221 ( -3.143 1.562 0.000) 3.510 2.236 ( 3.156 0.208 0.000) 3.163 2.262 ( 3.292 7.147 0.000) 7.869 2.375 ( -5.199 -5.843 0.000) 7.821 2.604 ( 5.406 1.787 -0.000) 5.694 2.633 ( 3.675 5.451 -0.000) 6.575 2.648 ( 2.871 4.752 0.000) 5.552 2.698 ( 0.720 5.891 0.000) 5.935 2.756 ( 2.777 0.413 0.000) 2.808 3.019 ( -0.604 -7.042 0.000) 7.068 3.088 ( -4.730 2.105 -0.000) 5.177 3.090 ( 2.813 -3.648 0.000) 4.607 3.224 ( -0.388 -6.035 0.000) 6.047 3.242 ( -6.801 5.210 0.000) 8.567 3.383 ( -1.292 -1.510 0.000) 1.988 3.441 ( 2.633 -2.805 0.000) 3.847 3.498 ( -3.097 -0.750 0.000) 3.187 3.576 ( 1.555 -11.494 0.000) 11.598 3.703 ( -12.995 3.445 0.000) 13.444 3.753 ( -9.670 -3.661 0.000) 10.340 3.818 ( -0.681 -6.562 0.000) 6.597 3.929 ( -8.086 -3.932 0.000) 8.991 3.931 ( -2.019 -9.851 -0.000) 10.056 4.096 ( -0.298 4.472 0.000) 4.482 4.100 ( 4.442 0.452 -0.000) 4.465 4.140 ( 0.079 1.753 0.000) 1.754 4.183 ( 3.330 1.620 0.000) 3.703 4.234 ( -3.153 -2.070 0.000) 3.772 4.240 ( 5.129 0.534 0.000) 5.156 4.302 ( -1.090 -2.170 0.000) 2.428 4.374 ( 2.099 2.351 0.000) 3.152 4.416 ( -0.163 6.432 0.000) 6.434 4.455 ( 3.740 5.711 0.000) 6.827 4.563 ( 7.240 -2.781 0.000) 7.756 4.608 ( -1.073 5.446 0.000) 5.551 4.632 ( -3.189 -3.460 0.000) 4.705 4.720 ( 3.836 -2.167 0.000) 4.406 4.756 ( 1.386 2.820 0.000) 3.142 4.855 ( -0.745 -3.307 0.000) 3.390 4.866 ( -1.869 5.635 0.000) 5.937 4.877 ( -6.661 0.121 -0.000) 6.662 5.036 ( 3.792 -0.744 0.000) 3.864 5.074 ( 3.394 -3.012 0.000) 4.537 5.184 ( 1.321 0.033 0.000) 1.321 5.217 ( -1.416 0.505 0.000) 1.503 5.242 ( -2.126 -6.832 0.000) 7.155 5.252 ( -5.213 -0.347 0.000) 5.224 5.370 ( 0.472 0.073 0.000) 0.478 5.443 ( 2.698 2.426 0.000) 3.629 5.492 ( -0.927 -0.413 0.000) 1.015 5.601 ( -3.274 -2.497 0.000) 4.118 5.609 ( 2.105 1.538 0.000) 2.607 5.686 ( 2.479 3.185 0.000) 4.036 5.727 ( -6.413 -2.023 0.000) 6.724 5.878 ( 2.887 -1.237 0.000) 3.141 5.942 ( -0.286 1.328 0.000) 1.359 5.947 ( 1.590 0.138 0.000) 1.596 5.983 ( 1.234 -0.129 -0.000) 1.240 5.988 ( -0.403 1.830 0.000) 1.874 6.100 ( 1.439 5.666 0.000) 5.846 6.129 ( 7.607 2.259 0.000) 7.936 6.204 ( 0.276 2.762 -0.000) 2.775 6.212 ( 2.639 0.257 0.000) 2.651 6.314 ( -1.408 0.992 0.000) 1.722 6.330 ( 0.935 -0.355 -0.000) 1.000 6.344 ( -0.306 -1.325 0.000) 1.360 6.364 ( -0.325 0.611 0.000) 0.692 6.654 ( -3.280 -3.180 0.000) 4.568 6.829 ( -3.268 -4.389 0.000) 5.472 6.846 ( 5.659 5.360 0.000) 7.795 6.968 ( 1.375 2.526 0.000) 2.876 8.398 ( -0.156 -0.143 0.000) 0.211 8.430 ( -1.060 -0.899 0.000) 1.389 8.430 ( 1.043 1.261 -0.000) 1.636 8.461 ( 0.415 -0.013 0.000) 0.415 8.693 ( 0.047 0.358 0.000) 0.361 8.703 ( 1.683 1.255 0.000) 2.099 8.774 ( -0.414 -0.118 0.000) 0.430 8.806 ( 2.519 2.403 0.000) 3.481 10.141 ( -0.195 -0.504 0.000) 0.540 10.146 ( -0.553 -0.479 0.000) 0.732 10.187 ( -1.210 -0.998 0.000) 1.568 10.239 ( 1.211 1.200 0.000) 1.705 10.917 ( -2.235 -4.061 0.000) 4.635 11.085 ( 1.775 6.008 0.000) 6.265 11.196 ( 0.725 1.870 -0.000) 2.005 11.203 ( 3.420 1.045 0.000) 3.576 11.251 ( 0.992 3.563 0.000) 3.699 11.277 ( 4.766 0.966 0.000) 4.863 11.712 ( -6.013 -9.054 0.000) 10.869 11.867 ( -3.187 1.175 0.000) 3.397 11.968 ( -0.276 1.166 -0.000) 1.198 11.998 ( 3.583 1.476 0.000) 3.875 12.380 ( -1.335 -1.765 0.000) 2.213 12.427 ( 0.837 -0.016 0.000) 0.837 12.710 ( -7.112 -7.865 0.000) 10.604 12.946 ( -7.241 3.073 0.000) 7.866 12.999 ( 2.696 -7.366 0.000) 7.844 13.271 ( 4.561 5.768 0.000) 7.354 13.370 ( 0.768 1.431 0.000) 1.624 13.376 ( 1.880 0.805 0.000) 2.045 13.944 ( -6.697 -4.174 0.000) 7.891 14.183 ( 4.510 2.563 0.000) 5.187 14.268 ( 1.591 0.823 0.000) 1.791 14.353 ( 6.979 7.295 0.000) 10.096 14.491 ( -4.198 -4.589 0.000) 6.219 14.638 ( 1.368 1.744 0.000) 2.216 15.555 ( -0.693 -0.088 0.000) 0.698 15.584 ( 1.881 -0.454 0.000) 1.936 15.624 ( -2.534 -0.359 0.000) 2.559 15.714 ( 0.603 2.050 0.000) 2.137 15.759 ( 3.032 1.355 0.000) 3.321 15.774 ( 1.869 1.040 0.000) 2.139 15.933 ( -8.752 -8.668 0.000) 12.318 16.116 ( -3.086 -2.208 0.000) 3.795 19.769 ( 0.161 -0.117 0.000) 0.199 19.861 ( 0.614 0.033 0.000) 0.614 19.890 ( 0.695 -0.181 0.000) 0.718 19.894 ( 0.139 0.491 0.000) 0.511 19.917 ( 0.562 0.374 0.000) 0.676 20.042 ( 7.813 9.229 0.000) 12.092 20.167 ( -5.892 -4.962 -0.000) 7.703 20.311 ( 1.386 0.494 0.000) 1.472 ======================= Grid point 89 (26/28) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.986 -3.192 0.000) 3.341 0.964 ( 3.267 1.970 0.000) 3.815 0.990 ( 1.485 -1.149 0.000) 1.877 1.039 ( 1.794 -10.081 0.000) 10.239 1.040 ( -4.362 -2.736 -0.000) 5.149 1.122 ( -3.687 -9.455 -0.000) 10.148 1.223 ( 0.081 2.212 0.000) 2.214 1.247 ( -2.333 1.647 -0.000) 2.855 1.314 ( 1.682 0.784 0.000) 1.856 1.324 ( 0.832 -2.515 -0.000) 2.649 1.358 ( -0.835 -8.268 0.000) 8.310 1.492 ( -0.476 0.642 0.000) 0.799 1.502 ( -3.332 -5.651 -0.000) 6.560 1.505 ( 3.649 8.634 -0.000) 9.373 1.525 ( -1.392 9.934 0.000) 10.031 1.625 ( 0.042 -3.688 -0.000) 3.688 1.628 ( 3.591 0.476 0.000) 3.623 1.790 ( -2.157 4.052 0.000) 4.590 1.813 ( -1.166 -2.084 0.000) 2.388 1.950 ( 0.219 4.102 0.000) 4.108 2.136 ( -0.502 -0.650 0.000) 0.821 2.175 ( 2.207 -6.496 0.000) 6.861 2.287 ( 0.002 2.231 0.000) 2.231 2.299 ( -2.351 -6.208 -0.000) 6.639 2.300 ( 2.380 -0.899 0.000) 2.544 2.672 ( 1.937 12.366 0.000) 12.517 2.710 ( 2.425 2.222 0.000) 3.289 2.724 ( 4.967 4.337 0.000) 6.594 2.808 ( 8.965 3.421 0.000) 9.595 2.809 ( 2.661 -1.019 0.000) 2.850 2.917 ( -6.845 -0.611 0.000) 6.873 3.078 ( -6.455 0.387 0.000) 6.466 3.128 ( -1.374 3.767 0.000) 4.010 3.151 ( 7.613 -2.149 0.000) 7.910 3.227 ( 3.760 -4.799 0.000) 6.097 3.302 ( -9.573 -1.197 0.000) 9.648 3.383 ( -10.180 5.633 0.000) 11.635 3.437 ( -2.854 2.945 0.000) 4.101 3.519 ( -9.101 -8.017 -0.000) 12.129 3.535 ( 1.216 1.276 0.000) 1.762 3.692 ( 6.241 -8.678 0.000) 10.689 3.768 ( -3.220 -3.815 0.000) 4.993 3.855 ( 2.034 -6.856 0.000) 7.151 3.875 ( -2.964 -11.546 0.000) 11.920 4.074 ( -6.504 -8.586 0.000) 10.771 4.132 ( 1.825 5.567 0.000) 5.858 4.160 ( 1.367 0.458 0.000) 1.442 4.194 ( -0.240 -0.780 0.000) 0.816 4.217 ( 1.328 1.411 0.000) 1.937 4.311 ( 0.683 -0.059 -0.000) 0.686 4.315 ( 1.452 -0.037 0.000) 1.452 4.382 ( -0.827 3.203 0.000) 3.308 4.440 ( 2.220 7.501 0.000) 7.823 4.562 ( 6.295 7.665 0.000) 9.919 4.567 ( -2.632 -1.548 0.000) 3.054 4.606 ( 0.960 5.984 0.000) 6.060 4.659 ( 1.206 -0.118 0.000) 1.212 4.747 ( -3.643 -2.815 0.000) 4.604 4.772 ( -0.788 -2.297 0.000) 2.428 4.802 ( -1.760 4.303 0.000) 4.649 4.824 ( 2.429 -1.407 0.000) 2.807 4.852 ( 2.097 1.920 0.000) 2.844 5.095 ( -3.612 -1.123 0.000) 3.783 5.123 ( 2.317 -3.268 0.000) 4.006 5.137 ( 0.105 0.294 -0.000) 0.312 5.145 ( -4.424 0.664 0.000) 4.474 5.203 ( -0.557 -4.637 0.000) 4.671 5.255 ( 1.784 -0.462 0.000) 1.843 5.434 ( 4.048 -1.389 0.000) 4.279 5.492 ( 1.781 3.347 -0.000) 3.792 5.506 ( -5.473 -3.507 0.000) 6.500 5.517 ( 2.515 -6.380 0.000) 6.858 5.608 ( -0.911 1.660 0.000) 1.894 5.638 ( -2.007 -4.484 0.000) 4.913 5.753 ( 3.702 2.313 0.000) 4.366 5.861 ( -3.781 -0.396 0.000) 3.801 5.947 ( 1.105 -0.707 0.000) 1.312 5.964 ( 0.023 1.588 0.000) 1.588 6.000 ( 0.238 -0.248 -0.000) 0.343 6.002 ( 0.755 5.142 0.000) 5.197 6.132 ( 1.716 5.742 0.000) 5.993 6.188 ( -0.014 4.533 0.000) 4.533 6.267 ( 2.312 0.300 -0.000) 2.331 6.274 ( 2.760 1.357 0.000) 3.075 6.291 ( -0.358 0.059 0.000) 0.363 6.340 ( -0.559 -0.906 -0.000) 1.064 6.340 ( 0.592 -2.023 0.000) 2.108 6.356 ( -0.037 -0.009 -0.000) 0.038 6.605 ( -1.505 -6.456 0.000) 6.630 6.779 ( -1.669 -4.381 0.000) 4.688 6.936 ( 2.875 7.317 0.000) 7.862 6.976 ( -0.027 5.289 0.000) 5.289 8.399 ( 0.153 -0.618 0.000) 0.637 8.416 ( -0.372 -1.216 0.000) 1.272 8.446 ( 0.533 1.382 0.000) 1.482 8.464 ( -0.099 0.398 0.000) 0.410 8.692 ( -0.064 -0.737 0.000) 0.740 8.736 ( 1.309 1.041 0.000) 1.672 8.763 ( -0.610 -0.018 0.000) 0.610 8.856 ( 1.743 4.813 0.000) 5.119 10.134 ( -0.399 -0.699 0.000) 0.805 10.138 ( -0.248 -0.489 0.000) 0.548 10.171 ( -0.289 -2.310 0.000) 2.328 10.256 ( 0.423 1.381 0.000) 1.444 10.881 ( -1.460 -4.722 0.000) 4.943 11.126 ( 2.318 8.204 0.000) 8.525 11.211 ( 0.681 1.552 -0.000) 1.694 11.243 ( 0.942 1.923 0.000) 2.141 11.305 ( 4.011 0.329 0.000) 4.024 11.355 ( 0.953 -0.498 0.000) 1.075 11.589 ( -5.772 -10.883 0.000) 12.319 11.830 ( 0.157 0.538 0.000) 0.560 11.968 ( 0.317 0.978 0.000) 1.028 12.028 ( 0.067 5.531 0.000) 5.532 12.369 ( -0.197 -2.308 0.000) 2.317 12.446 ( 0.639 0.735 0.000) 0.974 12.589 ( -4.084 -7.429 0.000) 8.478 12.830 ( -2.959 3.306 0.000) 4.437 13.026 ( -0.098 -8.851 0.000) 8.852 13.327 ( 1.305 6.102 0.000) 6.240 13.391 ( 0.923 0.882 0.000) 1.277 13.414 ( 1.256 0.723 0.000) 1.449 13.861 ( -1.387 -7.508 0.000) 7.635 14.227 ( 0.583 5.842 0.000) 5.871 14.301 ( 1.272 -3.260 0.000) 3.499 14.420 ( -2.573 -3.406 0.000) 4.269 14.513 ( 7.658 7.315 0.000) 10.590 14.619 ( -3.368 5.608 0.000) 6.542 15.547 ( -0.058 0.025 0.000) 0.063 15.575 ( -1.359 0.919 0.000) 1.640 15.648 ( 3.582 -3.050 0.000) 4.705 15.734 ( 1.663 2.004 0.000) 2.604 15.770 ( -6.046 -7.084 0.000) 9.313 15.808 ( 0.433 1.204 0.000) 1.280 15.820 ( 1.923 0.522 -0.000) 1.992 16.018 ( -4.465 3.065 0.000) 5.416 19.799 ( 1.571 -4.532 0.000) 4.796 19.863 ( -0.115 -0.361 0.000) 0.379 19.898 ( 0.172 0.315 -0.000) 0.359 19.900 ( 0.129 0.407 0.000) 0.427 19.940 ( 1.358 -1.961 0.000) 2.385 20.058 ( -3.957 -5.273 0.000) 6.593 20.186 ( 6.005 8.508 0.000) 10.413 20.304 ( -2.096 3.855 0.000) 4.388 ======================= Grid point 91 (27/28) ======================= q-point: (-0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.170 -3.009 0.000) 3.014 0.923 ( -2.993 3.164 0.000) 4.355 0.954 ( 0.467 -9.923 0.000) 9.934 1.066 ( 1.980 -6.473 -0.000) 6.769 1.112 ( 5.220 -3.231 -0.000) 6.139 1.173 ( 0.632 -1.289 0.000) 1.436 1.200 ( -0.592 3.973 0.000) 4.017 1.252 ( 2.861 -5.909 0.000) 6.565 1.298 ( -2.405 -3.522 0.000) 4.265 1.351 ( 0.176 0.021 -0.000) 0.177 1.354 ( -0.671 -3.190 0.000) 3.260 1.383 ( -2.140 -2.113 0.000) 3.008 1.476 ( -0.260 5.960 0.000) 5.965 1.536 ( 2.751 -0.094 0.000) 2.753 1.567 ( -2.495 4.665 -0.000) 5.290 1.630 ( 0.384 -5.647 0.000) 5.660 1.660 ( 1.049 6.738 -0.000) 6.819 1.730 ( -1.597 3.055 0.000) 3.448 1.801 ( 0.317 -0.984 -0.000) 1.034 1.964 ( 0.208 3.784 0.000) 3.790 2.095 ( -1.837 -1.325 0.000) 2.265 2.255 ( -1.807 1.433 -0.000) 2.306 2.265 ( 2.676 -8.114 0.000) 8.544 2.269 ( 0.788 -3.885 0.000) 3.964 2.339 ( -0.186 -0.469 0.000) 0.505 2.660 ( -3.176 7.830 0.000) 8.450 2.715 ( -2.214 4.698 0.000) 5.193 2.753 ( -3.955 1.813 0.000) 4.351 2.793 ( -4.355 2.736 0.000) 5.143 2.857 ( -5.928 4.798 0.000) 7.626 2.888 ( 5.377 -1.970 0.000) 5.726 3.035 ( 1.529 5.121 0.000) 5.344 3.133 ( -3.753 -0.165 0.000) 3.757 3.149 ( -1.142 -1.575 0.000) 1.946 3.276 ( 9.123 -1.984 0.000) 9.336 3.299 ( 6.000 -1.136 0.000) 6.106 3.316 ( 3.540 -2.816 0.000) 4.524 3.428 ( -0.097 2.707 0.000) 2.709 3.447 ( 1.586 -1.031 -0.000) 1.891 3.643 ( 9.680 -1.464 0.000) 9.791 3.736 ( 0.006 -4.151 0.000) 4.151 3.762 ( 0.829 -7.548 0.000) 7.593 3.825 ( -1.203 -8.509 0.000) 8.593 3.924 ( -4.254 -10.132 0.000) 10.989 3.993 ( 7.098 -5.439 0.000) 8.942 4.135 ( -0.991 2.820 0.000) 2.989 4.173 ( 0.038 -0.734 0.000) 0.735 4.207 ( 1.158 -2.147 -0.000) 2.439 4.231 ( -1.219 2.932 0.000) 3.175 4.292 ( -2.869 1.183 0.000) 3.103 4.298 ( -1.642 1.170 0.000) 2.016 4.379 ( 0.675 5.189 0.000) 5.233 4.486 ( 1.307 5.189 0.000) 5.351 4.534 ( -0.695 3.235 0.000) 3.309 4.592 ( -5.709 5.118 0.000) 7.667 4.623 ( -2.673 -1.891 0.000) 3.274 4.644 ( -0.714 -0.233 0.000) 0.751 4.678 ( 3.037 4.137 0.000) 5.132 4.790 ( 0.404 -0.547 0.000) 0.680 4.811 ( 1.863 0.374 0.000) 1.900 4.865 ( 1.344 -6.929 0.000) 7.058 4.897 ( 1.182 6.574 0.000) 6.680 5.028 ( -0.566 2.060 0.000) 2.136 5.075 ( -3.883 -4.543 0.000) 5.977 5.125 ( 2.388 -2.371 -0.000) 3.366 5.174 ( 1.641 1.979 0.000) 2.571 5.227 ( 0.905 -0.801 0.000) 1.208 5.260 ( -0.794 -3.238 0.000) 3.334 5.403 ( -3.693 -4.428 0.000) 5.766 5.487 ( 1.155 -1.445 -0.000) 1.850 5.491 ( -1.867 3.804 0.000) 4.238 5.560 ( 1.355 -5.160 0.000) 5.335 5.608 ( 0.850 1.371 0.000) 1.614 5.664 ( 3.814 -7.368 0.000) 8.296 5.770 ( -4.817 2.017 0.000) 5.222 5.827 ( 3.491 1.238 0.000) 3.704 5.957 ( -0.576 2.030 0.000) 2.110 5.961 ( -0.234 -0.382 -0.000) 0.449 5.990 ( -0.760 0.763 -0.000) 1.077 6.005 ( -0.189 3.448 0.000) 3.453 6.160 ( 0.457 4.392 0.000) 4.416 6.172 ( -1.719 7.160 0.000) 7.363 6.257 ( -3.670 0.479 0.000) 3.701 6.262 ( -2.477 0.017 -0.000) 2.477 6.302 ( 1.554 -1.389 -0.000) 2.084 6.329 ( -0.195 0.194 0.000) 0.274 6.351 ( -0.849 -0.987 0.000) 1.302 6.362 ( 0.689 -0.768 -0.000) 1.032 6.606 ( 1.549 -6.658 0.000) 6.836 6.770 ( 1.122 -3.674 0.000) 3.842 6.928 ( -2.771 7.549 0.000) 8.041 6.991 ( 0.307 4.593 0.000) 4.603 8.399 ( -0.140 -0.561 0.000) 0.578 8.416 ( 0.429 -1.362 0.000) 1.428 8.450 ( -0.412 1.420 0.000) 1.479 8.459 ( -0.110 0.463 0.000) 0.476 8.693 ( 0.170 -0.884 0.000) 0.900 8.731 ( -1.371 1.284 0.000) 1.878 8.767 ( 0.620 -0.193 0.000) 0.650 8.856 ( -1.763 4.867 0.000) 5.177 10.135 ( 0.423 -0.735 0.000) 0.848 10.135 ( 0.076 -0.461 0.000) 0.467 10.173 ( 0.415 -2.294 0.000) 2.332 10.256 ( -0.420 1.384 0.000) 1.447 10.870 ( 0.733 -3.807 0.000) 3.876 11.157 ( -0.091 7.111 0.000) 7.112 11.216 ( -0.348 0.959 -0.000) 1.020 11.236 ( -1.863 3.105 0.000) 3.621 11.312 ( -3.261 0.635 0.000) 3.322 11.336 ( -2.919 -1.087 0.000) 3.114 11.560 ( 4.702 -9.184 0.000) 10.318 11.859 ( 1.665 -2.463 0.000) 2.973 11.976 ( 0.220 0.238 0.000) 0.324 12.022 ( -0.648 7.345 0.000) 7.374 12.362 ( -0.127 -2.311 0.000) 2.314 12.433 ( -1.075 0.772 0.000) 1.324 12.591 ( 3.826 -6.689 0.000) 7.706 12.853 ( 4.979 2.987 0.000) 5.806 13.007 ( -1.771 -8.674 0.000) 8.853 13.332 ( -0.824 5.683 0.000) 5.742 13.394 ( -0.655 0.537 0.000) 0.847 13.407 ( -1.787 1.079 0.000) 2.088 13.879 ( 2.538 -8.748 0.000) 9.109 14.220 ( -1.205 6.778 0.000) 6.884 14.296 ( -1.583 -3.048 0.000) 3.435 14.417 ( 2.378 -3.074 0.000) 3.887 14.504 ( -7.222 7.500 0.000) 10.412 14.628 ( 2.980 5.159 0.000) 5.958 15.550 ( 0.283 -0.265 0.000) 0.387 15.566 ( 0.486 1.139 0.000) 1.239 15.657 ( -3.059 -3.139 0.000) 4.384 15.751 ( 4.215 -4.494 0.000) 6.161 15.765 ( 0.898 2.044 0.000) 2.233 15.783 ( -4.398 0.696 0.000) 4.453 15.820 ( 1.363 -1.015 0.000) 1.699 16.030 ( 4.752 2.513 0.000) 5.375 19.798 ( -1.751 -4.980 0.000) 5.279 19.861 ( -0.058 -0.107 0.000) 0.122 19.893 ( -0.559 0.874 0.000) 1.037 19.899 ( -0.084 0.176 0.000) 0.195 19.931 ( -1.171 -0.931 0.000) 1.496 20.072 ( 4.189 -6.120 0.000) 7.417 20.205 ( -6.105 7.418 0.000) 9.607 20.288 ( 2.404 4.670 0.000) 5.252 ======================= Grid point 99 (28/28) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -2.434 0.926 0.000) 2.605 0.821 ( -0.573 -7.060 0.000) 7.083 0.960 ( 0.658 -0.683 0.000) 0.949 0.971 ( -4.850 -2.685 -0.000) 5.544 0.991 ( -5.131 -3.241 0.000) 6.069 1.008 ( -5.837 -3.083 0.000) 6.601 1.194 ( 0.464 -2.841 0.000) 2.879 1.236 ( -1.810 0.596 0.000) 1.906 1.287 ( -3.070 -3.511 -0.000) 4.664 1.290 ( 1.530 0.283 0.000) 1.556 1.331 ( -3.055 2.974 0.000) 4.264 1.352 ( 0.618 -5.392 0.000) 5.427 1.543 ( -2.175 1.970 0.000) 2.935 1.552 ( 0.963 -2.891 0.000) 3.047 1.603 ( 2.156 1.133 -0.000) 2.436 1.675 ( 4.557 3.586 0.000) 5.798 1.714 ( 2.499 5.728 0.000) 6.249 1.792 ( -0.227 -0.343 0.000) 0.411 1.871 ( 7.067 4.229 0.000) 8.236 2.004 ( 0.167 2.086 0.000) 2.093 2.074 ( -1.253 -3.461 0.000) 3.681 2.137 ( -4.692 -2.265 0.000) 5.210 2.217 ( -0.538 -0.901 -0.000) 1.049 2.279 ( 1.273 0.101 0.000) 1.277 2.303 ( -2.137 -0.881 0.000) 2.312 2.782 ( 1.391 -0.018 -0.000) 1.391 2.785 ( 1.861 2.995 0.000) 3.526 2.800 ( -1.740 0.533 0.000) 1.820 2.820 ( 7.997 4.310 0.000) 9.084 2.931 ( 4.449 2.814 -0.000) 5.265 2.946 ( 2.695 7.192 0.000) 7.680 3.072 ( -3.682 -1.853 0.000) 4.122 3.128 ( 1.864 -2.286 0.000) 2.950 3.131 ( 0.861 1.467 0.000) 1.701 3.175 ( -4.959 -2.085 0.000) 5.380 3.232 ( -5.725 -6.317 0.000) 8.525 3.374 ( 6.650 1.493 0.000) 6.815 3.486 ( 3.067 1.771 0.000) 3.541 3.530 ( 7.244 -5.750 0.000) 9.249 3.574 ( -4.397 2.201 0.000) 4.917 3.593 ( -12.006 8.303 0.000) 14.597 3.651 ( -1.536 -6.534 0.000) 6.712 3.708 ( -2.813 -5.101 0.000) 5.825 3.730 ( -2.563 -2.389 0.000) 3.504 3.833 ( -10.663 -13.088 0.000) 16.882 4.167 ( -0.089 -0.041 0.000) 0.098 4.178 ( -0.808 -0.689 0.000) 1.062 4.188 ( 2.211 0.892 -0.000) 2.384 4.219 ( -1.892 -0.389 0.000) 1.932 4.359 ( 2.474 2.357 0.000) 3.417 4.373 ( 4.800 3.887 0.000) 6.176 4.433 ( 0.160 1.534 0.000) 1.543 4.518 ( 0.124 0.157 0.000) 0.200 4.585 ( -2.408 -3.524 0.000) 4.268 4.615 ( 2.355 5.648 0.000) 6.119 4.659 ( 4.858 -0.941 0.000) 4.949 4.719 ( 3.841 4.126 0.000) 5.637 4.735 ( -4.994 -0.196 -0.000) 4.997 4.739 ( 1.807 2.319 0.000) 2.940 4.763 ( -1.866 -3.869 0.000) 4.295 4.891 ( 7.201 2.008 0.000) 7.476 4.952 ( -3.762 8.395 0.000) 9.200 5.036 ( 2.519 -5.269 0.000) 5.840 5.088 ( -1.164 -4.737 0.000) 4.878 5.102 ( 4.102 1.179 0.000) 4.268 5.144 ( -5.834 -1.449 0.000) 6.011 5.157 ( -3.157 1.148 -0.000) 3.359 5.214 ( -1.042 -2.681 0.000) 2.876 5.334 ( -2.686 -4.123 0.000) 4.920 5.481 ( -0.836 0.230 0.000) 0.867 5.487 ( -0.062 0.133 0.000) 0.147 5.557 ( 2.189 2.305 0.000) 3.179 5.559 ( -3.098 -3.093 -0.000) 4.378 5.627 ( 0.565 0.427 0.000) 0.708 5.796 ( 1.166 2.260 0.000) 2.543 5.831 ( -0.748 -2.150 0.000) 2.276 5.929 ( -1.330 -0.937 0.000) 1.626 5.991 ( 0.903 0.901 0.000) 1.276 5.998 ( 0.322 0.128 0.000) 0.347 6.079 ( 2.412 2.260 0.000) 3.305 6.237 ( 2.221 3.197 0.000) 3.893 6.246 ( 0.434 1.532 -0.000) 1.592 6.274 ( -1.252 -1.891 0.000) 2.268 6.275 ( 1.516 0.867 -0.000) 1.746 6.313 ( 3.957 0.926 -0.000) 4.064 6.314 ( -1.495 -1.502 0.000) 2.120 6.333 ( -0.889 1.735 0.000) 1.949 6.349 ( -0.423 -0.527 -0.000) 0.676 6.519 ( -2.098 -2.118 0.000) 2.981 6.721 ( -1.345 -1.458 0.000) 1.984 7.037 ( 3.213 2.799 0.000) 4.262 7.051 ( 1.303 1.792 0.000) 2.215 8.394 ( -0.080 0.001 0.000) 0.080 8.398 ( -0.441 -0.511 0.000) 0.675 8.463 ( 0.053 0.155 0.000) 0.163 8.470 ( 0.541 0.425 0.000) 0.688 8.681 ( -0.284 -0.273 0.000) 0.394 8.754 ( 0.935 0.753 0.000) 1.201 8.765 ( -0.244 -0.069 0.000) 0.254 8.941 ( 2.759 2.766 0.000) 3.907 10.121 ( -0.468 -0.466 0.000) 0.661 10.129 ( -0.108 -0.295 0.000) 0.314 10.137 ( -1.097 -0.922 0.000) 1.433 10.273 ( 0.426 0.429 0.000) 0.604 10.821 ( -1.289 -1.410 0.000) 1.911 11.245 ( 1.516 1.404 -0.000) 2.066 11.262 ( 3.682 3.745 0.000) 5.252 11.285 ( 0.770 2.724 0.000) 2.831 11.323 ( 0.377 1.592 -0.000) 1.636 11.333 ( 0.915 -1.412 0.000) 1.682 11.407 ( -5.711 -6.719 0.000) 8.818 11.807 ( -1.825 -1.494 0.000) 2.359 11.979 ( 0.120 0.193 0.000) 0.227 12.131 ( 3.074 3.272 0.000) 4.490 12.337 ( -0.328 -0.607 0.000) 0.690 12.449 ( 0.895 0.053 0.000) 0.897 12.486 ( -3.530 -2.829 0.000) 4.524 12.866 ( -3.161 0.311 0.000) 3.177 12.880 ( -0.935 -4.337 0.000) 4.437 13.409 ( 0.605 0.643 -0.000) 0.883 13.412 ( 1.817 2.064 0.000) 2.750 13.424 ( 0.948 0.619 0.000) 1.132 13.754 ( -3.389 -3.106 0.000) 4.597 14.257 ( -1.011 -1.100 0.000) 1.494 14.300 ( 1.749 1.707 0.000) 2.444 14.380 ( -0.854 -0.870 0.000) 1.220 14.644 ( 5.502 5.127 0.000) 7.520 14.691 ( 0.646 0.940 0.000) 1.140 15.549 ( 0.100 0.124 -0.000) 0.159 15.588 ( 0.288 -0.200 0.000) 0.351 15.614 ( 0.112 0.697 0.000) 0.706 15.662 ( -3.683 -3.896 0.000) 5.361 15.787 ( 0.714 2.730 0.000) 2.821 15.809 ( 1.016 -1.154 0.000) 1.538 15.827 ( 0.492 0.547 0.000) 0.736 16.035 ( -0.885 -0.611 0.000) 1.075 19.730 ( -1.734 -1.815 0.000) 2.511 19.858 ( -0.087 -0.104 0.000) 0.135 19.902 ( 0.093 0.099 0.000) 0.136 19.912 ( 0.916 0.781 0.000) 1.204 19.927 ( 0.143 -0.021 0.000) 0.144 19.978 ( -3.039 -2.702 0.000) 4.066 20.314 ( 3.537 4.144 0.000) 5.448 20.346 ( 0.887 0.309 0.000) 0.939 =================== 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 3/21600 10.0 5.488 5.488 6.679 -0.000 -0.000 0.000 3/21600 20.0 1.718 1.718 2.519 -0.000 -0.000 0.000 3/21600 30.0 1.013 1.013 1.432 -0.000 -0.000 0.000 3/21600 40.0 0.729 0.729 0.972 -0.000 -0.000 0.000 3/21600 50.0 0.575 0.575 0.726 -0.000 -0.000 0.000 3/21600 60.0 0.477 0.477 0.577 -0.000 -0.000 0.000 3/21600 70.0 0.410 0.410 0.479 -0.000 -0.000 0.000 3/21600 80.0 0.361 0.361 0.411 -0.000 -0.000 0.000 3/21600 90.0 0.323 0.323 0.361 -0.000 -0.000 0.000 3/21600 100.0 0.294 0.294 0.324 -0.000 -0.000 0.000 3/21600 110.0 0.271 0.271 0.295 -0.000 -0.000 0.000 3/21600 120.0 0.252 0.252 0.273 -0.000 -0.000 0.000 3/21600 130.0 0.237 0.237 0.254 -0.000 -0.000 0.000 3/21600 140.0 0.223 0.223 0.239 -0.000 -0.000 0.000 3/21600 150.0 0.212 0.212 0.227 -0.000 -0.000 0.000 3/21600 160.0 0.202 0.202 0.216 -0.000 -0.000 0.000 3/21600 170.0 0.193 0.193 0.206 -0.000 -0.000 0.000 3/21600 180.0 0.185 0.185 0.198 -0.000 -0.000 0.000 3/21600 190.0 0.178 0.178 0.190 -0.000 -0.000 0.000 3/21600 200.0 0.171 0.171 0.184 -0.000 -0.000 0.000 3/21600 210.0 0.165 0.165 0.177 -0.000 -0.000 0.000 3/21600 220.0 0.160 0.160 0.172 -0.000 -0.000 0.000 3/21600 230.0 0.154 0.154 0.166 -0.000 -0.000 0.000 3/21600 240.0 0.150 0.150 0.161 -0.000 -0.000 0.000 3/21600 250.0 0.145 0.145 0.156 -0.000 -0.000 0.000 3/21600 260.0 0.141 0.141 0.152 -0.000 -0.000 0.000 3/21600 270.0 0.137 0.137 0.148 -0.000 -0.000 0.000 3/21600 280.0 0.133 0.133 0.144 -0.000 -0.000 0.000 3/21600 290.0 0.129 0.129 0.140 -0.000 -0.000 0.000 3/21600 300.0 0.126 0.126 0.136 -0.000 -0.000 0.000 3/21600 310.0 0.122 0.122 0.133 -0.000 -0.000 0.000 3/21600 320.0 0.119 0.119 0.130 -0.000 -0.000 0.000 3/21600 330.0 0.116 0.116 0.127 -0.000 -0.000 0.000 3/21600 340.0 0.114 0.114 0.124 -0.000 -0.000 0.000 3/21600 350.0 0.111 0.111 0.121 -0.000 -0.000 0.000 3/21600 360.0 0.108 0.108 0.118 -0.000 -0.000 0.000 3/21600 370.0 0.106 0.106 0.115 -0.000 -0.000 0.000 3/21600 380.0 0.103 0.103 0.113 -0.000 -0.000 0.000 3/21600 390.0 0.101 0.101 0.110 -0.000 -0.000 0.000 3/21600 400.0 0.099 0.099 0.108 -0.000 -0.000 0.000 3/21600 410.0 0.097 0.097 0.106 -0.000 -0.000 0.000 3/21600 420.0 0.095 0.095 0.104 -0.000 -0.000 0.000 3/21600 430.0 0.093 0.093 0.102 -0.000 -0.000 0.000 3/21600 440.0 0.091 0.091 0.100 -0.000 -0.000 0.000 3/21600 450.0 0.089 0.089 0.098 -0.000 -0.000 0.000 3/21600 460.0 0.087 0.087 0.096 -0.000 -0.000 0.000 3/21600 470.0 0.086 0.086 0.094 -0.000 -0.000 0.000 3/21600 480.0 0.084 0.084 0.092 -0.000 -0.000 0.000 3/21600 490.0 0.083 0.083 0.091 -0.000 -0.000 0.000 3/21600 500.0 0.081 0.081 0.089 -0.000 -0.000 0.000 3/21600 510.0 0.080 0.080 0.088 -0.000 -0.000 0.000 3/21600 520.0 0.078 0.078 0.086 -0.000 -0.000 0.000 3/21600 530.0 0.077 0.077 0.085 -0.000 -0.000 0.000 3/21600 540.0 0.076 0.076 0.083 -0.000 -0.000 0.000 3/21600 550.0 0.074 0.074 0.082 -0.000 -0.000 0.000 3/21600 560.0 0.073 0.073 0.081 -0.000 -0.000 0.000 3/21600 570.0 0.072 0.072 0.079 -0.000 -0.000 0.000 3/21600 580.0 0.071 0.071 0.078 -0.000 -0.000 0.000 3/21600 590.0 0.070 0.070 0.077 -0.000 -0.000 0.000 3/21600 600.0 0.069 0.069 0.076 -0.000 -0.000 0.000 3/21600 610.0 0.068 0.068 0.075 -0.000 -0.000 0.000 3/21600 620.0 0.067 0.067 0.073 -0.000 -0.000 0.000 3/21600 630.0 0.066 0.066 0.072 -0.000 -0.000 0.000 3/21600 640.0 0.065 0.065 0.071 -0.000 -0.000 0.000 3/21600 650.0 0.064 0.064 0.070 -0.000 -0.000 0.000 3/21600 660.0 0.063 0.063 0.069 -0.000 -0.000 0.000 3/21600 670.0 0.062 0.062 0.068 -0.000 -0.000 0.000 3/21600 680.0 0.061 0.061 0.067 -0.000 -0.000 0.000 3/21600 690.0 0.060 0.060 0.066 -0.000 -0.000 0.000 3/21600 700.0 0.059 0.059 0.066 -0.000 -0.000 0.000 3/21600 710.0 0.059 0.059 0.065 -0.000 -0.000 0.000 3/21600 720.0 0.058 0.058 0.064 -0.000 -0.000 0.000 3/21600 730.0 0.057 0.057 0.063 -0.000 -0.000 0.000 3/21600 740.0 0.056 0.056 0.062 -0.000 -0.000 0.000 3/21600 750.0 0.056 0.056 0.061 -0.000 -0.000 0.000 3/21600 760.0 0.055 0.055 0.061 -0.000 -0.000 0.000 3/21600 770.0 0.054 0.054 0.060 -0.000 -0.000 0.000 3/21600 780.0 0.054 0.054 0.059 -0.000 -0.000 0.000 3/21600 790.0 0.053 0.053 0.059 -0.000 -0.000 0.000 3/21600 800.0 0.052 0.052 0.058 -0.000 -0.000 0.000 3/21600 810.0 0.052 0.052 0.057 -0.000 -0.000 0.000 3/21600 820.0 0.051 0.051 0.057 -0.000 -0.000 0.000 3/21600 830.0 0.051 0.051 0.056 -0.000 -0.000 0.000 3/21600 840.0 0.050 0.050 0.055 -0.000 -0.000 0.000 3/21600 850.0 0.049 0.049 0.055 -0.000 -0.000 0.000 3/21600 860.0 0.049 0.049 0.054 -0.000 -0.000 0.000 3/21600 870.0 0.048 0.048 0.053 -0.000 -0.000 0.000 3/21600 880.0 0.048 0.048 0.053 -0.000 -0.000 0.000 3/21600 890.0 0.047 0.047 0.052 -0.000 -0.000 0.000 3/21600 900.0 0.047 0.047 0.052 -0.000 -0.000 0.000 3/21600 910.0 0.046 0.046 0.051 -0.000 -0.000 0.000 3/21600 920.0 0.046 0.046 0.051 -0.000 -0.000 0.000 3/21600 930.0 0.045 0.045 0.050 -0.000 -0.000 0.000 3/21600 940.0 0.045 0.045 0.050 -0.000 -0.000 0.000 3/21600 950.0 0.044 0.044 0.049 -0.000 -0.000 0.000 3/21600 960.0 0.044 0.044 0.049 -0.000 -0.000 0.000 3/21600 970.0 0.043 0.043 0.048 -0.000 -0.000 0.000 3/21600 980.0 0.043 0.043 0.048 -0.000 -0.000 0.000 3/21600 990.0 0.043 0.043 0.047 -0.000 -0.000 0.000 3/21600 1000.0 0.042 0.042 0.047 -0.000 -0.000 0.000 3/21600 Thermal conductivity related properties were written into "kappa-m556.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:30:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|