----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:55:04]------------------------- 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: [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.066617710000001 -4.513999675000000 0.000000000000000 b 4.066617710000001 4.513999675000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.039405930000001 Atomic positions (fractional): *1 Tl 0.66364687444505 0.33635312555495 0.95163652974772 204.383 2 Tl 0.33635312555495 0.66364687444505 0.04836347025228 204.383 3 Tl 0.16364687444505 0.83635312555495 0.54836347025228 204.383 4 Tl 0.83635312555495 0.16364687444505 0.45163652974772 204.383 *5 Hg 0.92673122477339 0.57326877522661 0.25000000000000 200.590 6 Hg 0.07326877522661 0.42673122477339 0.75000000000000 200.590 7 Hg 0.57326877522661 0.92673122477339 0.75000000000000 200.590 8 Hg 0.42673122477339 0.07326877522661 0.25000000000000 200.590 *9 As 0.42577744851966 0.57422255148034 0.39377221170084 74.922 10 As 0.07422255148034 0.92577744851966 0.89377221170084 74.922 11 As 0.57422255148034 0.42577744851966 0.60622778829916 74.922 12 As 0.92577744851966 0.07422255148034 0.10622778829916 74.922 *13 S 0.14104820000245 0.30062396064948 0.89522208480596 32.065 14 S 0.30062396064948 0.14104820000245 0.10477791519404 32.065 15 S 0.64104820000245 0.80062396064948 0.60477791519404 32.065 16 S 0.69937603935052 0.85895179999755 0.89522208480596 32.065 17 S 0.85895179999755 0.69937603935052 0.10477791519404 32.065 *18 S 0.86337145108130 0.13662854891870 0.24099411348352 32.065 19 S 0.36337145108130 0.63662854891870 0.25900588651648 32.065 20 S 0.63662854891870 0.36337145108130 0.74099411348352 32.065 21 S 0.13662854891870 0.86337145108130 0.75900588651648 32.065 22 S 0.19937603935052 0.35895179999755 0.60477791519404 32.065 23 S 0.80062396064948 0.64104820000246 0.39522208480596 32.065 24 S 0.35895179999755 0.19937603935052 0.39522208480596 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.133235420000002 0.000000000000000 0.000000000000000 b 0.000000000000000 9.027999350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.039405930000001 Atomic positions (fractional): *1 Tl 0.50000000000000 0.83635312555495 0.95163652974772 204.383 > 1 2 Tl 0.50000000000000 0.16364687444505 0.04836347025228 204.383 > 2 3 Tl 0.50000000000000 0.33635312555495 0.54836347025228 204.383 > 3 4 Tl 0.50000000000000 0.66364687444505 0.45163652974772 204.383 > 4 5 Tl 0.00000000000000 0.33635312555495 0.95163652974772 204.383 > 1 6 Tl 0.00000000000000 0.66364687444505 0.04836347025228 204.383 > 2 7 Tl 0.00000000000000 0.83635312555495 0.54836347025228 204.383 > 3 8 Tl 0.00000000000000 0.16364687444505 0.45163652974772 204.383 > 4 *9 Hg 0.75000000000000 0.82326877522661 0.25000000000000 200.590 > 5 10 Hg 0.25000000000000 0.17673122477339 0.75000000000000 200.590 > 6 11 Hg 0.75000000000000 0.17673122477339 0.75000000000000 200.590 > 7 12 Hg 0.25000000000000 0.82326877522661 0.25000000000000 200.590 > 8 13 Hg 0.25000000000000 0.32326877522661 0.25000000000000 200.590 > 5 14 Hg 0.75000000000000 0.67673122477339 0.75000000000000 200.590 > 6 15 Hg 0.25000000000000 0.67673122477339 0.75000000000000 200.590 > 7 16 Hg 0.75000000000000 0.32326877522661 0.25000000000000 200.590 > 8 *17 As 0.50000000000000 0.07422255148034 0.39377221170084 74.922 > 9 18 As 0.50000000000000 0.42577744851966 0.89377221170084 74.922 > 10 19 As 0.50000000000000 0.92577744851966 0.60622778829916 74.922 > 11 20 As 0.50000000000000 0.57422255148034 0.10622778829916 74.922 > 12 21 As 0.00000000000000 0.57422255148034 0.39377221170084 74.922 > 9 22 As 0.00000000000000 0.92577744851966 0.89377221170084 74.922 > 10 23 As 0.00000000000000 0.42577744851966 0.60622778829916 74.922 > 11 24 As 0.00000000000000 0.07422255148034 0.10622778829916 74.922 > 12 *25 S 0.22083608032597 0.07978788032351 0.89522208480596 32.065 > 13 26 S 0.22083608032597 0.92021211967649 0.10477791519404 32.065 > 14 27 S 0.72083608032597 0.07978788032351 0.60477791519404 32.065 > 15 28 S 0.77916391967403 0.07978788032351 0.89522208480596 32.065 > 16 29 S 0.77916391967403 0.92021211967649 0.10477791519404 32.065 > 17 *30 S 0.50000000000000 0.63662854891870 0.24099411348352 32.065 > 18 31 S 0.50000000000000 0.13662854891870 0.25900588651648 32.065 > 19 32 S 0.50000000000000 0.86337145108130 0.74099411348352 32.065 > 20 33 S 0.50000000000000 0.36337145108130 0.75900588651648 32.065 > 21 34 S 0.27916391967403 0.07978788032351 0.60477791519404 32.065 > 22 35 S 0.72083608032597 0.92021211967649 0.39522208480596 32.065 > 23 36 S 0.27916391967403 0.92021211967649 0.39522208480596 32.065 > 24 37 S 0.72083608032597 0.57978788032351 0.89522208480596 32.065 > 13 38 S 0.72083608032597 0.42021211967649 0.10477791519404 32.065 > 14 39 S 0.22083608032597 0.57978788032351 0.60477791519404 32.065 > 15 40 S 0.27916391967403 0.57978788032351 0.89522208480596 32.065 > 16 41 S 0.27916391967403 0.42021211967649 0.10477791519404 32.065 > 17 42 S 0.00000000000000 0.13662854891870 0.24099411348352 32.065 > 18 43 S 0.00000000000000 0.63662854891870 0.25900588651648 32.065 > 19 44 S 0.00000000000000 0.36337145108130 0.74099411348352 32.065 > 20 45 S 0.00000000000000 0.86337145108130 0.75900588651648 32.065 > 21 46 S 0.77916391967403 0.57978788032351 0.60477791519404 32.065 > 22 47 S 0.22083608032597 0.42021211967649 0.39522208480596 32.065 > 23 48 S 0.77916391967403 0.42021211967649 0.39522208480596 32.065 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.266470840000004 0.000000000000000 0.000000000000000 b 0.000000000000000 9.027999350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.039405930000001 Atomic positions (fractional): *1 Tl 0.25000000000000 0.83635312555495 0.95163652974772 204.383 > 1 2 Tl 0.75000000000000 0.83635312555495 0.95163652974772 204.383 > 1 3 Tl 0.25000000000000 0.16364687444505 0.04836347025228 204.383 > 2 4 Tl 0.75000000000000 0.16364687444505 0.04836347025228 204.383 > 2 5 Tl 0.25000000000000 0.33635312555495 0.54836347025228 204.383 > 3 6 Tl 0.75000000000000 0.33635312555495 0.54836347025228 204.383 > 3 7 Tl 0.25000000000000 0.66364687444505 0.45163652974772 204.383 > 4 8 Tl 0.75000000000000 0.66364687444505 0.45163652974772 204.383 > 4 9 Tl 0.00000000000000 0.33635312555495 0.95163652974772 204.383 > 1 10 Tl 0.50000000000000 0.33635312555495 0.95163652974772 204.383 > 1 11 Tl 0.00000000000000 0.66364687444505 0.04836347025228 204.383 > 2 12 Tl 0.50000000000000 0.66364687444505 0.04836347025228 204.383 > 2 13 Tl 0.00000000000000 0.83635312555495 0.54836347025228 204.383 > 3 14 Tl 0.50000000000000 0.83635312555495 0.54836347025228 204.383 > 3 15 Tl 0.00000000000000 0.16364687444505 0.45163652974772 204.383 > 4 16 Tl 0.50000000000000 0.16364687444505 0.45163652974772 204.383 > 4 *17 Hg 0.37500000000000 0.82326877522661 0.25000000000000 200.590 > 5 18 Hg 0.87500000000000 0.82326877522661 0.25000000000000 200.590 > 5 19 Hg 0.12500000000000 0.17673122477339 0.75000000000000 200.590 > 6 20 Hg 0.62500000000000 0.17673122477339 0.75000000000000 200.590 > 6 21 Hg 0.37500000000000 0.17673122477339 0.75000000000000 200.590 > 7 22 Hg 0.87500000000000 0.17673122477339 0.75000000000000 200.590 > 7 23 Hg 0.12500000000000 0.82326877522661 0.25000000000000 200.590 > 8 24 Hg 0.62500000000000 0.82326877522661 0.25000000000000 200.590 > 8 25 Hg 0.12500000000000 0.32326877522661 0.25000000000000 200.590 > 5 26 Hg 0.62500000000000 0.32326877522661 0.25000000000000 200.590 > 5 27 Hg 0.37500000000000 0.67673122477339 0.75000000000000 200.590 > 6 28 Hg 0.87500000000000 0.67673122477339 0.75000000000000 200.590 > 6 29 Hg 0.12500000000000 0.67673122477339 0.75000000000000 200.590 > 7 30 Hg 0.62500000000000 0.67673122477339 0.75000000000000 200.590 > 7 31 Hg 0.37500000000000 0.32326877522661 0.25000000000000 200.590 > 8 32 Hg 0.87500000000000 0.32326877522661 0.25000000000000 200.590 > 8 *33 As 0.25000000000000 0.07422255148034 0.39377221170084 74.922 > 9 34 As 0.75000000000000 0.07422255148034 0.39377221170084 74.922 > 9 35 As 0.25000000000000 0.42577744851966 0.89377221170084 74.922 > 10 36 As 0.75000000000000 0.42577744851966 0.89377221170084 74.922 > 10 37 As 0.25000000000000 0.92577744851966 0.60622778829916 74.922 > 11 38 As 0.75000000000000 0.92577744851966 0.60622778829916 74.922 > 11 39 As 0.25000000000000 0.57422255148034 0.10622778829916 74.922 > 12 40 As 0.75000000000000 0.57422255148034 0.10622778829916 74.922 > 12 41 As 0.00000000000000 0.57422255148034 0.39377221170084 74.922 > 9 42 As 0.50000000000000 0.57422255148034 0.39377221170084 74.922 > 9 43 As 0.00000000000000 0.92577744851966 0.89377221170084 74.922 > 10 44 As 0.50000000000000 0.92577744851966 0.89377221170084 74.922 > 10 45 As 0.00000000000000 0.42577744851966 0.60622778829916 74.922 > 11 46 As 0.50000000000000 0.42577744851966 0.60622778829916 74.922 > 11 47 As 0.00000000000000 0.07422255148034 0.10622778829916 74.922 > 12 48 As 0.50000000000000 0.07422255148034 0.10622778829916 74.922 > 12 *49 S 0.11041804016298 0.07978788032351 0.89522208480596 32.065 > 13 50 S 0.61041804016298 0.07978788032351 0.89522208480596 32.065 > 13 51 S 0.11041804016298 0.92021211967649 0.10477791519404 32.065 > 14 52 S 0.61041804016298 0.92021211967649 0.10477791519404 32.065 > 14 53 S 0.36041804016298 0.07978788032351 0.60477791519404 32.065 > 15 54 S 0.86041804016298 0.07978788032351 0.60477791519404 32.065 > 15 55 S 0.38958195983702 0.07978788032351 0.89522208480596 32.065 > 16 56 S 0.88958195983702 0.07978788032351 0.89522208480596 32.065 > 16 57 S 0.38958195983702 0.92021211967649 0.10477791519404 32.065 > 17 58 S 0.88958195983702 0.92021211967649 0.10477791519404 32.065 > 17 *59 S 0.25000000000000 0.63662854891870 0.24099411348352 32.065 > 18 60 S 0.75000000000000 0.63662854891870 0.24099411348352 32.065 > 18 61 S 0.25000000000000 0.13662854891870 0.25900588651648 32.065 > 19 62 S 0.75000000000000 0.13662854891870 0.25900588651648 32.065 > 19 63 S 0.25000000000000 0.86337145108130 0.74099411348352 32.065 > 20 64 S 0.75000000000000 0.86337145108130 0.74099411348352 32.065 > 20 65 S 0.25000000000000 0.36337145108130 0.75900588651648 32.065 > 21 66 S 0.75000000000000 0.36337145108130 0.75900588651648 32.065 > 21 67 S 0.13958195983702 0.07978788032351 0.60477791519404 32.065 > 22 68 S 0.63958195983702 0.07978788032351 0.60477791519404 32.065 > 22 69 S 0.36041804016298 0.92021211967649 0.39522208480596 32.065 > 23 70 S 0.86041804016298 0.92021211967649 0.39522208480596 32.065 > 23 71 S 0.13958195983702 0.92021211967649 0.39522208480596 32.065 > 24 72 S 0.63958195983702 0.92021211967649 0.39522208480596 32.065 > 24 73 S 0.36041804016298 0.57978788032351 0.89522208480596 32.065 > 13 74 S 0.86041804016298 0.57978788032351 0.89522208480596 32.065 > 13 75 S 0.36041804016298 0.42021211967649 0.10477791519404 32.065 > 14 76 S 0.86041804016298 0.42021211967649 0.10477791519404 32.065 > 14 77 S 0.11041804016298 0.57978788032351 0.60477791519404 32.065 > 15 78 S 0.61041804016298 0.57978788032351 0.60477791519404 32.065 > 15 79 S 0.13958195983702 0.57978788032351 0.89522208480596 32.065 > 16 80 S 0.63958195983702 0.57978788032351 0.89522208480596 32.065 > 16 81 S 0.13958195983702 0.42021211967649 0.10477791519404 32.065 > 17 82 S 0.63958195983702 0.42021211967649 0.10477791519404 32.065 > 17 83 S 0.00000000000000 0.13662854891870 0.24099411348352 32.065 > 18 84 S 0.50000000000000 0.13662854891870 0.24099411348352 32.065 > 18 85 S 0.00000000000000 0.63662854891870 0.25900588651648 32.065 > 19 86 S 0.50000000000000 0.63662854891870 0.25900588651648 32.065 > 19 87 S 0.00000000000000 0.36337145108130 0.74099411348352 32.065 > 20 88 S 0.50000000000000 0.36337145108130 0.74099411348352 32.065 > 20 89 S 0.00000000000000 0.86337145108130 0.75900588651648 32.065 > 21 90 S 0.50000000000000 0.86337145108130 0.75900588651648 32.065 > 21 91 S 0.38958195983702 0.57978788032351 0.60477791519404 32.065 > 22 92 S 0.88958195983702 0.57978788032351 0.60477791519404 32.065 > 22 93 S 0.11041804016298 0.42021211967649 0.39522208480596 32.065 > 23 94 S 0.61041804016298 0.42021211967649 0.39522208480596 32.065 > 23 95 S 0.38958195983702 0.42021211967649 0.39522208480596 32.065 > 24 96 S 0.88958195983702 0.42021211967649 0.39522208480596 32.065 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7767725 0.0000000 0.0000000 0.0000000 9.3319337 0.0000000 0.0000000 0.0000000 9.3410879 -------------------------- Born effective charges -------------------------- 1 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 -0.0285952 0.0000000 0.2256035 1.6210715 2 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 -0.0285952 0.0000000 0.2256035 1.6210715 3 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 0.0285952 0.0000000 -0.2256035 1.6210715 4 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 0.0285952 0.0000000 -0.2256035 1.6210715 5 Hg 2.6663549 0.0000000 -0.4677539 0.0000000 2.5140421 -0.0000000 0.2493479 -0.0000000 2.6171041 6 Hg 2.6663549 0.0000000 -0.4677539 0.0000000 2.5140421 -0.0000000 0.2493479 -0.0000000 2.6171041 7 Hg 2.6663549 0.0000000 0.4677539 0.0000000 2.5140421 -0.0000000 -0.2493479 -0.0000000 2.6171041 8 Hg 2.6663549 0.0000000 0.4677539 0.0000000 2.5140421 -0.0000000 -0.2493479 -0.0000000 2.6171041 9 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 -1.8021358 0.0000000 -0.7920689 1.6171654 10 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 1.8021358 0.0000000 0.7920689 1.6171654 11 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 -1.8021358 0.0000000 -0.7920689 1.6171654 12 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 1.8021358 0.0000000 0.7920689 1.6171654 13 S -2.6177738 -0.2585397 0.1373176 -0.2988626 -2.5263381 0.2175949 0.1328546 -0.1790492 -1.7402558 14 S -2.6177738 0.2585397 -0.1373176 0.2988626 -2.5263381 0.2175949 -0.1328546 -0.1790492 -1.7402558 15 S -2.6177738 -0.2585397 -0.1373176 -0.2988626 -2.5263381 -0.2175949 -0.1328546 0.1790492 -1.7402558 16 S -2.6177738 0.2585397 -0.1373176 0.2988626 -2.5263381 0.2175949 -0.1328546 -0.1790492 -1.7402558 17 S -2.6177738 -0.2585397 0.1373176 -0.2988626 -2.5263381 0.2175949 0.1328546 -0.1790492 -1.7402558 18 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 -1.6198211 0.0000000 -0.7402124 -2.3748293 19 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 1.6198211 0.0000000 0.7402124 -2.3748293 20 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 1.6198211 0.0000000 0.7402124 -2.3748293 21 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 -1.6198211 0.0000000 -0.7402124 -2.3748293 22 S -2.6177738 0.2585397 0.1373176 0.2988626 -2.5263381 -0.2175949 0.1328546 0.1790492 -1.7402558 23 S -2.6177738 0.2585397 0.1373176 0.2988626 -2.5263381 -0.2175949 0.1328546 0.1790492 -1.7402558 24 S -2.6177738 -0.2585397 -0.1373176 -0.2988626 -2.5263381 -0.2175949 -0.1328546 0.1790492 -1.7402558 ---------------------------------------------------------------------------- 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: 12168/12168 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1424 Number of blocks in projector: 1424 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1424, 1395), data: False |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (248, 246), data: True |-- (256, 252), data: True |-- (320, 312), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.665 Solver_block: 200 / 400 - Time: 1.718 Solver_block: 300 / 400 - Time: 1.688 Solver_block: 400 / 400 - Time: 1.809 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.125 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 12168/12168 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1424 Number of blocks in projector: 1424 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1424, 1395), data: False |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (248, 246), data: True |-- (256, 252), data: True |-- (320, 312), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 11:55:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:55:33]------------------------- 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): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.066617710000001 -4.513999675000000 0.000000000000000 b 4.066617710000001 4.513999675000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.039405930000001 Atomic positions (fractional): 1 Tl 0.66364687444505 0.33635312555495 0.95163652974772 204.383 2 Tl 0.33635312555495 0.66364687444505 0.04836347025228 204.383 3 Tl 0.16364687444505 0.83635312555495 0.54836347025228 204.383 4 Tl 0.83635312555495 0.16364687444505 0.45163652974772 204.383 5 Hg 0.92673122477339 0.57326877522661 0.25000000000000 200.590 6 Hg 0.07326877522661 0.42673122477339 0.75000000000000 200.590 7 Hg 0.57326877522661 0.92673122477339 0.75000000000000 200.590 8 Hg 0.42673122477339 0.07326877522661 0.25000000000000 200.590 9 As 0.42577744851966 0.57422255148034 0.39377221170084 74.922 10 As 0.07422255148034 0.92577744851966 0.89377221170084 74.922 11 As 0.57422255148034 0.42577744851966 0.60622778829916 74.922 12 As 0.92577744851966 0.07422255148034 0.10622778829916 74.922 13 S 0.14104820000245 0.30062396064948 0.89522208480596 32.065 14 S 0.30062396064948 0.14104820000245 0.10477791519404 32.065 15 S 0.64104820000245 0.80062396064948 0.60477791519404 32.065 16 S 0.69937603935052 0.85895179999755 0.89522208480596 32.065 17 S 0.85895179999755 0.69937603935052 0.10477791519404 32.065 18 S 0.86337145108130 0.13662854891870 0.24099411348352 32.065 19 S 0.36337145108130 0.63662854891870 0.25900588651648 32.065 20 S 0.63662854891870 0.36337145108130 0.74099411348352 32.065 21 S 0.13662854891870 0.86337145108130 0.75900588651648 32.065 22 S 0.19937603935052 0.35895179999755 0.60477791519404 32.065 23 S 0.80062396064948 0.64104820000246 0.39522208480596 32.065 24 S 0.35895179999755 0.19937603935052 0.39522208480596 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.266470840000004 0.000000000000000 0.000000000000000 b 0.000000000000000 9.027999350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.039405930000001 Atomic positions (fractional): 1 Tl 0.25000000000000 0.83635312555495 0.95163652974772 204.383 > 1 2 Tl 0.75000000000000 0.83635312555495 0.95163652974772 204.383 > 1 3 Tl 0.25000000000000 0.16364687444505 0.04836347025228 204.383 > 3 4 Tl 0.75000000000000 0.16364687444505 0.04836347025228 204.383 > 3 5 Tl 0.25000000000000 0.33635312555495 0.54836347025228 204.383 > 5 6 Tl 0.75000000000000 0.33635312555495 0.54836347025228 204.383 > 5 7 Tl 0.25000000000000 0.66364687444505 0.45163652974772 204.383 > 7 8 Tl 0.75000000000000 0.66364687444505 0.45163652974772 204.383 > 7 9 Tl 0.00000000000000 0.33635312555495 0.95163652974772 204.383 > 1 10 Tl 0.50000000000000 0.33635312555495 0.95163652974772 204.383 > 1 11 Tl 0.00000000000000 0.66364687444505 0.04836347025228 204.383 > 3 12 Tl 0.50000000000000 0.66364687444505 0.04836347025228 204.383 > 3 13 Tl 0.00000000000000 0.83635312555495 0.54836347025228 204.383 > 5 14 Tl 0.50000000000000 0.83635312555495 0.54836347025228 204.383 > 5 15 Tl 0.00000000000000 0.16364687444505 0.45163652974772 204.383 > 7 16 Tl 0.50000000000000 0.16364687444505 0.45163652974772 204.383 > 7 17 Hg 0.37500000000000 0.82326877522661 0.25000000000000 200.590 > 17 18 Hg 0.87500000000000 0.82326877522661 0.25000000000000 200.590 > 17 19 Hg 0.12500000000000 0.17673122477339 0.75000000000000 200.590 > 19 20 Hg 0.62500000000000 0.17673122477339 0.75000000000000 200.590 > 19 21 Hg 0.37500000000000 0.17673122477339 0.75000000000000 200.590 > 21 22 Hg 0.87500000000000 0.17673122477339 0.75000000000000 200.590 > 21 23 Hg 0.12500000000000 0.82326877522661 0.25000000000000 200.590 > 23 24 Hg 0.62500000000000 0.82326877522661 0.25000000000000 200.590 > 23 25 Hg 0.12500000000000 0.32326877522661 0.25000000000000 200.590 > 17 26 Hg 0.62500000000000 0.32326877522661 0.25000000000000 200.590 > 17 27 Hg 0.37500000000000 0.67673122477339 0.75000000000000 200.590 > 19 28 Hg 0.87500000000000 0.67673122477339 0.75000000000000 200.590 > 19 29 Hg 0.12500000000000 0.67673122477339 0.75000000000000 200.590 > 21 30 Hg 0.62500000000000 0.67673122477339 0.75000000000000 200.590 > 21 31 Hg 0.37500000000000 0.32326877522661 0.25000000000000 200.590 > 23 32 Hg 0.87500000000000 0.32326877522661 0.25000000000000 200.590 > 23 33 As 0.25000000000000 0.07422255148034 0.39377221170084 74.922 > 33 34 As 0.75000000000000 0.07422255148034 0.39377221170084 74.922 > 33 35 As 0.25000000000000 0.42577744851966 0.89377221170084 74.922 > 35 36 As 0.75000000000000 0.42577744851966 0.89377221170084 74.922 > 35 37 As 0.25000000000000 0.92577744851966 0.60622778829916 74.922 > 37 38 As 0.75000000000000 0.92577744851966 0.60622778829916 74.922 > 37 39 As 0.25000000000000 0.57422255148034 0.10622778829916 74.922 > 39 40 As 0.75000000000000 0.57422255148034 0.10622778829916 74.922 > 39 41 As 0.00000000000000 0.57422255148034 0.39377221170084 74.922 > 33 42 As 0.50000000000000 0.57422255148034 0.39377221170084 74.922 > 33 43 As 0.00000000000000 0.92577744851966 0.89377221170084 74.922 > 35 44 As 0.50000000000000 0.92577744851966 0.89377221170084 74.922 > 35 45 As 0.00000000000000 0.42577744851966 0.60622778829916 74.922 > 37 46 As 0.50000000000000 0.42577744851966 0.60622778829916 74.922 > 37 47 As 0.00000000000000 0.07422255148034 0.10622778829916 74.922 > 39 48 As 0.50000000000000 0.07422255148034 0.10622778829916 74.922 > 39 49 S 0.11041804016298 0.07978788032351 0.89522208480596 32.065 > 49 50 S 0.61041804016298 0.07978788032351 0.89522208480596 32.065 > 49 51 S 0.11041804016298 0.92021211967649 0.10477791519404 32.065 > 51 52 S 0.61041804016298 0.92021211967649 0.10477791519404 32.065 > 51 53 S 0.36041804016298 0.07978788032351 0.60477791519404 32.065 > 53 54 S 0.86041804016298 0.07978788032351 0.60477791519404 32.065 > 53 55 S 0.38958195983702 0.07978788032351 0.89522208480596 32.065 > 55 56 S 0.88958195983702 0.07978788032351 0.89522208480596 32.065 > 55 57 S 0.38958195983702 0.92021211967649 0.10477791519404 32.065 > 57 58 S 0.88958195983702 0.92021211967649 0.10477791519404 32.065 > 57 59 S 0.25000000000000 0.63662854891870 0.24099411348352 32.065 > 59 60 S 0.75000000000000 0.63662854891870 0.24099411348352 32.065 > 59 61 S 0.25000000000000 0.13662854891870 0.25900588651648 32.065 > 61 62 S 0.75000000000000 0.13662854891870 0.25900588651648 32.065 > 61 63 S 0.25000000000000 0.86337145108130 0.74099411348352 32.065 > 63 64 S 0.75000000000000 0.86337145108130 0.74099411348352 32.065 > 63 65 S 0.25000000000000 0.36337145108130 0.75900588651648 32.065 > 65 66 S 0.75000000000000 0.36337145108130 0.75900588651648 32.065 > 65 67 S 0.13958195983702 0.07978788032351 0.60477791519404 32.065 > 67 68 S 0.63958195983702 0.07978788032351 0.60477791519404 32.065 > 67 69 S 0.36041804016298 0.92021211967649 0.39522208480596 32.065 > 69 70 S 0.86041804016298 0.92021211967649 0.39522208480596 32.065 > 69 71 S 0.13958195983702 0.92021211967649 0.39522208480596 32.065 > 71 72 S 0.63958195983702 0.92021211967649 0.39522208480596 32.065 > 71 73 S 0.36041804016298 0.57978788032351 0.89522208480596 32.065 > 49 74 S 0.86041804016298 0.57978788032351 0.89522208480596 32.065 > 49 75 S 0.36041804016298 0.42021211967649 0.10477791519404 32.065 > 51 76 S 0.86041804016298 0.42021211967649 0.10477791519404 32.065 > 51 77 S 0.11041804016298 0.57978788032351 0.60477791519404 32.065 > 53 78 S 0.61041804016298 0.57978788032351 0.60477791519404 32.065 > 53 79 S 0.13958195983702 0.57978788032351 0.89522208480596 32.065 > 55 80 S 0.63958195983702 0.57978788032351 0.89522208480596 32.065 > 55 81 S 0.13958195983702 0.42021211967649 0.10477791519404 32.065 > 57 82 S 0.63958195983702 0.42021211967649 0.10477791519404 32.065 > 57 83 S 0.00000000000000 0.13662854891870 0.24099411348352 32.065 > 59 84 S 0.50000000000000 0.13662854891870 0.24099411348352 32.065 > 59 85 S 0.00000000000000 0.63662854891870 0.25900588651648 32.065 > 61 86 S 0.50000000000000 0.63662854891870 0.25900588651648 32.065 > 61 87 S 0.00000000000000 0.36337145108130 0.74099411348352 32.065 > 63 88 S 0.50000000000000 0.36337145108130 0.74099411348352 32.065 > 63 89 S 0.00000000000000 0.86337145108130 0.75900588651648 32.065 > 65 90 S 0.50000000000000 0.86337145108130 0.75900588651648 32.065 > 65 91 S 0.38958195983702 0.57978788032351 0.60477791519404 32.065 > 67 92 S 0.88958195983702 0.57978788032351 0.60477791519404 32.065 > 67 93 S 0.11041804016298 0.42021211967649 0.39522208480596 32.065 > 69 94 S 0.61041804016298 0.42021211967649 0.39522208480596 32.065 > 69 95 S 0.38958195983702 0.42021211967649 0.39522208480596 32.065 > 71 96 S 0.88958195983702 0.42021211967649 0.39522208480596 32.065 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.7767725 0.0000000 0.0000000 0.0000000 9.3319337 0.0000000 0.0000000 0.0000000 9.3410879 -------------------------- Born effective charges -------------------------- 1 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 -0.0285952 0.0000000 0.2256035 1.6210715 2 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 -0.0285952 0.0000000 0.2256035 1.6210715 3 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 0.0285952 0.0000000 -0.2256035 1.6210715 4 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 0.0285952 0.0000000 -0.2256035 1.6210715 5 Hg 2.6663549 0.0000000 -0.4677539 0.0000000 2.5140421 -0.0000000 0.2493479 -0.0000000 2.6171041 6 Hg 2.6663549 0.0000000 -0.4677539 0.0000000 2.5140421 -0.0000000 0.2493479 -0.0000000 2.6171041 7 Hg 2.6663549 0.0000000 0.4677539 0.0000000 2.5140421 -0.0000000 -0.2493479 -0.0000000 2.6171041 8 Hg 2.6663549 0.0000000 0.4677539 0.0000000 2.5140421 -0.0000000 -0.2493479 -0.0000000 2.6171041 9 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 -1.8021358 0.0000000 -0.7920689 1.6171654 10 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 1.8021358 0.0000000 0.7920689 1.6171654 11 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 -1.8021358 0.0000000 -0.7920689 1.6171654 12 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 1.8021358 0.0000000 0.7920689 1.6171654 13 S -2.6177738 -0.2585397 0.1373176 -0.2988626 -2.5263381 0.2175949 0.1328546 -0.1790492 -1.7402558 14 S -2.6177738 0.2585397 -0.1373176 0.2988626 -2.5263381 0.2175949 -0.1328546 -0.1790492 -1.7402558 15 S -2.6177738 -0.2585397 -0.1373176 -0.2988626 -2.5263381 -0.2175949 -0.1328546 0.1790492 -1.7402558 16 S -2.6177738 0.2585397 -0.1373176 0.2988626 -2.5263381 0.2175949 -0.1328546 -0.1790492 -1.7402558 17 S -2.6177738 -0.2585397 0.1373176 -0.2988626 -2.5263381 0.2175949 0.1328546 -0.1790492 -1.7402558 18 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 -1.6198211 0.0000000 -0.7402124 -2.3748293 19 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 1.6198211 0.0000000 0.7402124 -2.3748293 20 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 1.6198211 0.0000000 0.7402124 -2.3748293 21 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 -1.6198211 0.0000000 -0.7402124 -2.3748293 22 S -2.6177738 0.2585397 0.1373176 0.2988626 -2.5263381 -0.2175949 0.1328546 0.1790492 -1.7402558 23 S -2.6177738 0.2585397 0.1373176 0.2988626 -2.5263381 -0.2175949 0.1328546 0.1790492 -1.7402558 24 S -2.6177738 -0.2585397 -0.1373176 -0.2988626 -2.5263381 -0.2175949 -0.1328546 0.1790492 -1.7402558 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:55:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:55:50]------------------------- 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): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.066617710000001 -4.513999675000000 0.000000000000000 b 4.066617710000001 4.513999675000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.039405930000001 Atomic positions (fractional): 1 Tl 0.66364687444505 0.33635312555495 0.95163652974772 204.383 2 Tl 0.33635312555495 0.66364687444505 0.04836347025228 204.383 3 Tl 0.16364687444505 0.83635312555495 0.54836347025228 204.383 4 Tl 0.83635312555495 0.16364687444505 0.45163652974772 204.383 5 Hg 0.92673122477339 0.57326877522661 0.25000000000000 200.590 6 Hg 0.07326877522661 0.42673122477339 0.75000000000000 200.590 7 Hg 0.57326877522661 0.92673122477339 0.75000000000000 200.590 8 Hg 0.42673122477339 0.07326877522661 0.25000000000000 200.590 9 As 0.42577744851966 0.57422255148034 0.39377221170084 74.922 10 As 0.07422255148034 0.92577744851966 0.89377221170084 74.922 11 As 0.57422255148034 0.42577744851966 0.60622778829916 74.922 12 As 0.92577744851966 0.07422255148034 0.10622778829916 74.922 13 S 0.14104820000245 0.30062396064948 0.89522208480596 32.065 14 S 0.30062396064948 0.14104820000245 0.10477791519404 32.065 15 S 0.64104820000245 0.80062396064948 0.60477791519404 32.065 16 S 0.69937603935052 0.85895179999755 0.89522208480596 32.065 17 S 0.85895179999755 0.69937603935052 0.10477791519404 32.065 18 S 0.86337145108130 0.13662854891870 0.24099411348352 32.065 19 S 0.36337145108130 0.63662854891870 0.25900588651648 32.065 20 S 0.63662854891870 0.36337145108130 0.74099411348352 32.065 21 S 0.13662854891870 0.86337145108130 0.75900588651648 32.065 22 S 0.19937603935052 0.35895179999755 0.60477791519404 32.065 23 S 0.80062396064948 0.64104820000246 0.39522208480596 32.065 24 S 0.35895179999755 0.19937603935052 0.39522208480596 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.266470840000004 0.000000000000000 0.000000000000000 b 0.000000000000000 9.027999350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.039405930000001 Atomic positions (fractional): 1 Tl 0.25000000000000 0.83635312555495 0.95163652974772 204.383 > 1 2 Tl 0.75000000000000 0.83635312555495 0.95163652974772 204.383 > 1 3 Tl 0.25000000000000 0.16364687444505 0.04836347025228 204.383 > 3 4 Tl 0.75000000000000 0.16364687444505 0.04836347025228 204.383 > 3 5 Tl 0.25000000000000 0.33635312555495 0.54836347025228 204.383 > 5 6 Tl 0.75000000000000 0.33635312555495 0.54836347025228 204.383 > 5 7 Tl 0.25000000000000 0.66364687444505 0.45163652974772 204.383 > 7 8 Tl 0.75000000000000 0.66364687444505 0.45163652974772 204.383 > 7 9 Tl 0.00000000000000 0.33635312555495 0.95163652974772 204.383 > 1 10 Tl 0.50000000000000 0.33635312555495 0.95163652974772 204.383 > 1 11 Tl 0.00000000000000 0.66364687444505 0.04836347025228 204.383 > 3 12 Tl 0.50000000000000 0.66364687444505 0.04836347025228 204.383 > 3 13 Tl 0.00000000000000 0.83635312555495 0.54836347025228 204.383 > 5 14 Tl 0.50000000000000 0.83635312555495 0.54836347025228 204.383 > 5 15 Tl 0.00000000000000 0.16364687444505 0.45163652974772 204.383 > 7 16 Tl 0.50000000000000 0.16364687444505 0.45163652974772 204.383 > 7 17 Hg 0.37500000000000 0.82326877522661 0.25000000000000 200.590 > 17 18 Hg 0.87500000000000 0.82326877522661 0.25000000000000 200.590 > 17 19 Hg 0.12500000000000 0.17673122477339 0.75000000000000 200.590 > 19 20 Hg 0.62500000000000 0.17673122477339 0.75000000000000 200.590 > 19 21 Hg 0.37500000000000 0.17673122477339 0.75000000000000 200.590 > 21 22 Hg 0.87500000000000 0.17673122477339 0.75000000000000 200.590 > 21 23 Hg 0.12500000000000 0.82326877522661 0.25000000000000 200.590 > 23 24 Hg 0.62500000000000 0.82326877522661 0.25000000000000 200.590 > 23 25 Hg 0.12500000000000 0.32326877522661 0.25000000000000 200.590 > 17 26 Hg 0.62500000000000 0.32326877522661 0.25000000000000 200.590 > 17 27 Hg 0.37500000000000 0.67673122477339 0.75000000000000 200.590 > 19 28 Hg 0.87500000000000 0.67673122477339 0.75000000000000 200.590 > 19 29 Hg 0.12500000000000 0.67673122477339 0.75000000000000 200.590 > 21 30 Hg 0.62500000000000 0.67673122477339 0.75000000000000 200.590 > 21 31 Hg 0.37500000000000 0.32326877522661 0.25000000000000 200.590 > 23 32 Hg 0.87500000000000 0.32326877522661 0.25000000000000 200.590 > 23 33 As 0.25000000000000 0.07422255148034 0.39377221170084 74.922 > 33 34 As 0.75000000000000 0.07422255148034 0.39377221170084 74.922 > 33 35 As 0.25000000000000 0.42577744851966 0.89377221170084 74.922 > 35 36 As 0.75000000000000 0.42577744851966 0.89377221170084 74.922 > 35 37 As 0.25000000000000 0.92577744851966 0.60622778829916 74.922 > 37 38 As 0.75000000000000 0.92577744851966 0.60622778829916 74.922 > 37 39 As 0.25000000000000 0.57422255148034 0.10622778829916 74.922 > 39 40 As 0.75000000000000 0.57422255148034 0.10622778829916 74.922 > 39 41 As 0.00000000000000 0.57422255148034 0.39377221170084 74.922 > 33 42 As 0.50000000000000 0.57422255148034 0.39377221170084 74.922 > 33 43 As 0.00000000000000 0.92577744851966 0.89377221170084 74.922 > 35 44 As 0.50000000000000 0.92577744851966 0.89377221170084 74.922 > 35 45 As 0.00000000000000 0.42577744851966 0.60622778829916 74.922 > 37 46 As 0.50000000000000 0.42577744851966 0.60622778829916 74.922 > 37 47 As 0.00000000000000 0.07422255148034 0.10622778829916 74.922 > 39 48 As 0.50000000000000 0.07422255148034 0.10622778829916 74.922 > 39 49 S 0.11041804016298 0.07978788032351 0.89522208480596 32.065 > 49 50 S 0.61041804016298 0.07978788032351 0.89522208480596 32.065 > 49 51 S 0.11041804016298 0.92021211967649 0.10477791519404 32.065 > 51 52 S 0.61041804016298 0.92021211967649 0.10477791519404 32.065 > 51 53 S 0.36041804016298 0.07978788032351 0.60477791519404 32.065 > 53 54 S 0.86041804016298 0.07978788032351 0.60477791519404 32.065 > 53 55 S 0.38958195983702 0.07978788032351 0.89522208480596 32.065 > 55 56 S 0.88958195983702 0.07978788032351 0.89522208480596 32.065 > 55 57 S 0.38958195983702 0.92021211967649 0.10477791519404 32.065 > 57 58 S 0.88958195983702 0.92021211967649 0.10477791519404 32.065 > 57 59 S 0.25000000000000 0.63662854891870 0.24099411348352 32.065 > 59 60 S 0.75000000000000 0.63662854891870 0.24099411348352 32.065 > 59 61 S 0.25000000000000 0.13662854891870 0.25900588651648 32.065 > 61 62 S 0.75000000000000 0.13662854891870 0.25900588651648 32.065 > 61 63 S 0.25000000000000 0.86337145108130 0.74099411348352 32.065 > 63 64 S 0.75000000000000 0.86337145108130 0.74099411348352 32.065 > 63 65 S 0.25000000000000 0.36337145108130 0.75900588651648 32.065 > 65 66 S 0.75000000000000 0.36337145108130 0.75900588651648 32.065 > 65 67 S 0.13958195983702 0.07978788032351 0.60477791519404 32.065 > 67 68 S 0.63958195983702 0.07978788032351 0.60477791519404 32.065 > 67 69 S 0.36041804016298 0.92021211967649 0.39522208480596 32.065 > 69 70 S 0.86041804016298 0.92021211967649 0.39522208480596 32.065 > 69 71 S 0.13958195983702 0.92021211967649 0.39522208480596 32.065 > 71 72 S 0.63958195983702 0.92021211967649 0.39522208480596 32.065 > 71 73 S 0.36041804016298 0.57978788032351 0.89522208480596 32.065 > 49 74 S 0.86041804016298 0.57978788032351 0.89522208480596 32.065 > 49 75 S 0.36041804016298 0.42021211967649 0.10477791519404 32.065 > 51 76 S 0.86041804016298 0.42021211967649 0.10477791519404 32.065 > 51 77 S 0.11041804016298 0.57978788032351 0.60477791519404 32.065 > 53 78 S 0.61041804016298 0.57978788032351 0.60477791519404 32.065 > 53 79 S 0.13958195983702 0.57978788032351 0.89522208480596 32.065 > 55 80 S 0.63958195983702 0.57978788032351 0.89522208480596 32.065 > 55 81 S 0.13958195983702 0.42021211967649 0.10477791519404 32.065 > 57 82 S 0.63958195983702 0.42021211967649 0.10477791519404 32.065 > 57 83 S 0.00000000000000 0.13662854891870 0.24099411348352 32.065 > 59 84 S 0.50000000000000 0.13662854891870 0.24099411348352 32.065 > 59 85 S 0.00000000000000 0.63662854891870 0.25900588651648 32.065 > 61 86 S 0.50000000000000 0.63662854891870 0.25900588651648 32.065 > 61 87 S 0.00000000000000 0.36337145108130 0.74099411348352 32.065 > 63 88 S 0.50000000000000 0.36337145108130 0.74099411348352 32.065 > 63 89 S 0.00000000000000 0.86337145108130 0.75900588651648 32.065 > 65 90 S 0.50000000000000 0.86337145108130 0.75900588651648 32.065 > 65 91 S 0.38958195983702 0.57978788032351 0.60477791519404 32.065 > 67 92 S 0.88958195983702 0.57978788032351 0.60477791519404 32.065 > 67 93 S 0.11041804016298 0.42021211967649 0.39522208480596 32.065 > 69 94 S 0.61041804016298 0.42021211967649 0.39522208480596 32.065 > 69 95 S 0.38958195983702 0.42021211967649 0.39522208480596 32.065 > 71 96 S 0.88958195983702 0.42021211967649 0.39522208480596 32.065 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.7767725 0.0000000 0.0000000 0.0000000 9.3319337 0.0000000 0.0000000 0.0000000 9.3410879 -------------------------- Born effective charges -------------------------- 1 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 -0.0285952 0.0000000 0.2256035 1.6210715 2 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 -0.0285952 0.0000000 0.2256035 1.6210715 3 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 0.0285952 0.0000000 -0.2256035 1.6210715 4 Tl 2.2629668 0.0000000 0.0000000 0.0000000 2.7601580 0.0285952 0.0000000 -0.2256035 1.6210715 5 Hg 2.6663549 0.0000000 -0.4677539 0.0000000 2.5140421 -0.0000000 0.2493479 -0.0000000 2.6171041 6 Hg 2.6663549 0.0000000 -0.4677539 0.0000000 2.5140421 -0.0000000 0.2493479 -0.0000000 2.6171041 7 Hg 2.6663549 0.0000000 0.4677539 0.0000000 2.5140421 -0.0000000 -0.2493479 -0.0000000 2.6171041 8 Hg 2.6663549 0.0000000 0.4677539 0.0000000 2.5140421 -0.0000000 -0.2493479 -0.0000000 2.6171041 9 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 -1.8021358 0.0000000 -0.7920689 1.6171654 10 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 1.8021358 0.0000000 0.7920689 1.6171654 11 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 -1.8021358 0.0000000 -0.7920689 1.6171654 12 As 2.3682799 0.0000000 0.0000000 0.0000000 1.6616099 1.8021358 0.0000000 0.7920689 1.6171654 13 S -2.6177738 -0.2585397 0.1373176 -0.2988626 -2.5263381 0.2175949 0.1328546 -0.1790492 -1.7402558 14 S -2.6177738 0.2585397 -0.1373176 0.2988626 -2.5263381 0.2175949 -0.1328546 -0.1790492 -1.7402558 15 S -2.6177738 -0.2585397 -0.1373176 -0.2988626 -2.5263381 -0.2175949 -0.1328546 0.1790492 -1.7402558 16 S -2.6177738 0.2585397 -0.1373176 0.2988626 -2.5263381 0.2175949 -0.1328546 -0.1790492 -1.7402558 17 S -2.6177738 -0.2585397 0.1373176 -0.2988626 -2.5263381 0.2175949 0.1328546 -0.1790492 -1.7402558 18 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 -1.6198211 0.0000000 -0.7402124 -2.3748293 19 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 1.6198211 0.0000000 0.7402124 -2.3748293 20 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 1.6198211 0.0000000 0.7402124 -2.3748293 21 S -2.0620540 0.0000000 0.0000000 0.0000000 -1.8831339 -1.6198211 0.0000000 -0.7402124 -2.3748293 22 S -2.6177738 0.2585397 0.1373176 0.2988626 -2.5263381 -0.2175949 0.1328546 0.1790492 -1.7402558 23 S -2.6177738 0.2585397 0.1373176 0.2988626 -2.5263381 -0.2175949 0.1328546 0.1790492 -1.7402558 24 S -2.6177738 -0.2585397 -0.1373176 -0.2988626 -2.5263381 -0.2175949 -0.1328546 0.1790492 -1.7402558 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 3 ] 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: 0.50, Number of G-points: 271, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 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 0.576 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.725 ( 0.000 0.000 0.000) 0.000 0.774 ( 0.000 0.000 0.000) 0.000 0.775 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.211 ( 0.000 0.000 0.000) 0.000 5.386 ( 0.000 0.000 0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 5.865 ( 0.000 0.000 0.000) 0.000 6.077 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 6.764 ( 0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.548 ( 0.000 0.000 0.000) 0.000 7.587 ( 0.000 0.000 0.000) 0.000 7.594 ( 0.000 0.000 0.000) 0.000 7.635 ( 0.000 0.000 0.000) 0.000 7.719 ( 0.000 0.000 0.000) 0.000 7.825 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.999 ( 0.000 0.000 0.000) 0.000 9.096 ( 0.000 0.000 0.000) 0.000 9.137 ( 0.000 0.000 0.000) 0.000 9.211 ( 0.000 0.000 0.000) 0.000 9.273 ( 0.000 0.000 0.000) 0.000 9.311 ( 0.000 0.000 0.000) 0.000 9.785 ( 0.000 0.000 0.000) 0.000 9.901 ( 0.000 0.000 0.000) 0.000 10.797 ( 0.000 0.000 0.000) 0.000 10.923 ( 0.000 0.000 0.000) 0.000 10.985 ( 0.000 0.000 0.000) 0.000 11.115 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 7.945 -10.974 0.000) 13.549 0.300 ( 7.861 -11.087 0.000) 13.590 0.470 ( 16.421 -12.932 0.000) 20.901 0.650 ( 4.324 -4.153 0.000) 5.995 0.672 ( 1.283 -0.558 0.000) 1.399 0.712 ( -1.464 -0.275 0.000) 1.489 0.784 ( -0.170 -1.085 0.000) 1.098 0.792 ( 2.842 0.604 0.000) 2.906 0.813 ( 1.078 0.752 0.000) 1.315 0.845 ( 3.188 -2.826 0.000) 4.260 0.869 ( -1.420 -0.887 0.000) 1.675 0.895 ( 0.215 -2.507 0.000) 2.517 0.925 ( 0.829 3.193 0.000) 3.299 0.942 ( 2.388 0.150 0.000) 2.392 1.005 ( 0.198 0.861 0.000) 0.883 1.206 ( 2.766 -2.928 0.000) 4.028 1.268 ( -0.147 -3.972 0.000) 3.974 1.273 ( -0.010 1.758 0.000) 1.758 1.323 ( 0.637 1.197 0.000) 1.356 1.366 ( -0.488 2.331 0.000) 2.381 1.409 ( -1.451 -1.699 0.000) 2.234 1.437 ( -1.871 -2.651 0.000) 3.245 1.716 ( -1.401 -0.280 0.000) 1.428 1.759 ( -0.957 -3.285 0.000) 3.421 2.177 ( -2.005 5.773 0.000) 6.111 2.198 ( -2.711 -5.661 0.000) 6.277 2.245 ( -0.101 0.697 0.000) 0.704 2.301 ( -2.906 -0.215 0.000) 2.914 2.340 ( 3.966 -3.862 0.000) 5.535 2.446 ( 14.986 12.151 0.000) 19.293 2.453 ( 4.074 -1.974 0.000) 4.527 2.611 ( 4.342 -0.251 0.000) 4.349 3.081 ( 2.910 -5.692 0.000) 6.393 3.297 ( 0.263 -3.682 0.000) 3.691 3.342 ( -16.555 -22.800 0.000) 28.177 3.347 ( 0.148 -7.092 0.000) 7.094 3.498 ( 3.769 -2.609 0.000) 4.584 3.530 ( 5.506 -5.623 0.000) 7.870 3.642 ( 5.777 -2.204 0.000) 6.183 3.836 ( 3.676 1.007 0.000) 3.811 5.086 ( 2.589 -1.469 0.000) 2.977 5.228 ( 1.605 -0.538 0.000) 1.693 5.348 ( -8.361 1.229 0.000) 8.451 5.515 ( -6.398 -3.887 0.000) 7.486 5.691 ( 0.057 4.124 0.000) 4.125 5.745 ( -1.737 -0.027 0.000) 1.737 5.825 ( -5.285 -0.115 0.000) 5.287 6.007 ( -7.445 1.361 0.000) 7.569 6.150 ( 5.754 0.263 0.000) 5.760 6.409 ( 13.019 13.768 0.000) 18.949 6.718 ( -0.811 4.592 0.000) 4.663 6.745 ( 0.693 3.766 0.000) 3.829 7.525 ( 0.838 0.154 0.000) 0.852 7.541 ( -2.055 -1.454 0.000) 2.517 7.593 ( -1.026 -1.060 0.000) 1.476 7.598 ( 1.235 0.207 0.000) 1.252 7.697 ( -2.983 -2.945 0.000) 4.192 7.751 ( -1.811 -4.790 0.000) 5.121 7.826 ( 0.623 0.627 0.000) 0.884 8.115 ( -2.544 2.329 0.000) 3.449 9.014 ( 0.896 -1.078 0.000) 1.402 9.127 ( 3.418 0.038 0.000) 3.418 9.131 ( -1.214 -1.014 0.000) 1.582 9.256 ( 2.702 2.337 0.000) 3.572 9.367 ( 3.042 -4.235 0.000) 5.214 9.786 ( 0.456 0.425 0.000) 0.623 9.848 ( 1.358 3.194 0.000) 3.471 9.885 ( -1.071 1.099 0.000) 1.534 10.805 ( 0.139 -0.974 0.000) 0.984 10.928 ( -1.953 -0.066 0.000) 1.954 10.998 ( -0.332 -1.619 0.000) 1.653 11.102 ( -1.021 0.627 0.000) 1.198 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 6.514 -4.734 0.000) 8.053 0.528 ( 5.762 -7.115 0.000) 9.156 0.701 ( 3.180 0.516 0.000) 3.221 0.706 ( -0.486 -1.532 0.000) 1.607 0.722 ( 1.742 -5.839 0.000) 6.093 0.797 ( -0.557 -1.136 0.000) 1.265 0.806 ( 0.875 -1.211 0.000) 1.494 0.836 ( 0.511 -2.993 0.000) 3.036 0.865 ( 1.187 1.377 0.000) 1.818 0.885 ( 6.327 -1.746 0.000) 6.563 0.917 ( 3.815 -0.077 0.000) 3.816 0.927 ( 0.512 -1.720 0.000) 1.794 0.965 ( 6.680 -0.448 0.000) 6.695 0.992 ( 1.014 -2.956 0.000) 3.125 1.028 ( 5.169 -5.000 0.000) 7.192 1.230 ( -0.590 2.908 0.000) 2.967 1.257 ( 0.992 0.720 0.000) 1.226 1.308 ( 1.054 0.475 0.000) 1.156 1.330 ( 0.758 -1.366 0.000) 1.562 1.357 ( -1.446 -1.989 0.000) 2.460 1.410 ( -2.783 -3.121 0.000) 4.182 1.482 ( 1.456 -5.272 0.000) 5.470 1.712 ( -1.050 -2.428 0.000) 2.646 1.789 ( -1.191 -2.959 0.000) 3.190 2.070 ( -0.838 4.728 0.000) 4.802 2.198 ( -1.434 0.588 0.000) 1.549 2.246 ( -2.109 -2.728 0.000) 3.448 2.272 ( -1.098 0.485 0.000) 1.201 2.462 ( 2.571 -5.115 0.000) 5.725 2.542 ( 4.427 -0.675 0.000) 4.478 2.546 ( 8.376 -0.342 0.000) 8.383 2.687 ( 4.602 -0.378 0.000) 4.618 3.234 ( 4.627 -7.121 0.000) 8.492 3.382 ( 0.991 -6.839 0.000) 6.911 3.423 ( -5.133 -12.373 0.000) 13.396 3.454 ( -0.608 -7.694 0.000) 7.718 3.630 ( 5.566 -5.392 0.000) 7.750 3.718 ( 5.632 -7.584 0.000) 9.447 3.780 ( 7.425 -1.882 0.000) 7.660 3.889 ( 3.939 0.278 0.000) 3.949 5.162 ( 4.127 -1.583 0.000) 4.420 5.229 ( -3.372 2.012 0.000) 3.926 5.270 ( 2.685 -0.524 0.000) 2.735 5.430 ( -3.922 2.630 0.000) 4.722 5.639 ( -0.509 3.612 0.000) 3.648 5.697 ( -2.187 2.516 0.000) 3.333 5.711 ( -9.418 -0.106 0.000) 9.419 5.835 ( -11.239 1.677 0.000) 11.363 6.243 ( 5.783 -0.402 0.000) 5.797 6.420 ( 6.096 5.550 0.000) 8.244 6.620 ( -1.487 6.502 0.000) 6.670 6.684 ( 0.112 5.676 0.000) 5.677 7.529 ( -2.690 -2.243 0.000) 3.502 7.533 ( 0.877 0.826 0.000) 1.204 7.594 ( -1.364 -1.816 0.000) 2.272 7.616 ( 1.713 0.641 0.000) 1.829 7.701 ( -1.166 -2.224 0.000) 2.511 7.786 ( -1.151 -3.424 0.000) 3.612 7.821 ( 0.163 1.244 0.000) 1.255 8.031 ( -2.972 3.167 0.000) 4.343 9.054 ( 1.734 -1.660 0.000) 2.400 9.135 ( -0.600 -1.578 0.000) 1.689 9.178 ( 3.665 0.948 0.000) 3.786 9.258 ( -0.106 0.272 0.000) 0.292 9.491 ( 4.139 -4.747 0.000) 6.298 9.783 ( 0.472 1.228 0.000) 1.316 9.818 ( -0.458 1.957 0.000) 2.010 9.842 ( -1.667 1.770 0.000) 2.431 10.825 ( 0.164 -1.442 0.000) 1.451 10.901 ( -0.989 0.577 0.000) 1.145 11.012 ( -0.415 -1.237 0.000) 1.305 11.074 ( -1.128 0.784 0.000) 1.374 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 3.861 -1.289 0.000) 4.071 0.664 ( 3.467 -1.449 0.000) 3.758 0.735 ( 0.617 -2.179 0.000) 2.265 0.736 ( 2.176 -0.648 0.000) 2.270 0.800 ( -0.563 -4.169 0.000) 4.207 0.811 ( -0.030 -1.791 0.000) 1.791 0.837 ( 1.022 -1.556 0.000) 1.862 0.858 ( 1.910 3.102 0.000) 3.642 0.881 ( -0.322 -1.960 0.000) 1.986 0.904 ( -0.092 0.890 0.000) 0.895 0.972 ( 0.906 -2.136 0.000) 2.320 0.974 ( 1.745 1.089 0.000) 2.057 0.998 ( 3.513 1.647 0.000) 3.880 1.040 ( -0.892 -3.140 0.000) 3.264 1.177 ( -0.189 1.378 0.000) 1.390 1.212 ( 4.202 -0.484 0.000) 4.230 1.309 ( 1.924 -0.498 0.000) 1.987 1.329 ( 2.190 2.609 0.000) 3.407 1.341 ( -3.960 -2.150 0.000) 4.506 1.383 ( 5.686 -7.102 0.000) 9.098 1.401 ( -4.225 -3.158 0.000) 5.275 1.579 ( 2.171 -2.014 0.000) 2.961 1.749 ( 0.072 -3.153 0.000) 3.153 1.792 ( -0.876 0.079 0.000) 0.880 2.045 ( 0.819 -1.163 0.000) 1.422 2.157 ( -0.529 2.949 0.000) 2.996 2.242 ( -2.876 -2.477 0.000) 3.796 2.249 ( 0.517 2.026 0.000) 2.091 2.552 ( 0.310 -4.665 0.000) 4.675 2.596 ( 3.318 1.641 0.000) 3.701 2.677 ( 3.432 -4.322 0.000) 5.519 2.748 ( 3.339 0.861 0.000) 3.448 3.396 ( 4.932 -4.847 0.000) 6.915 3.489 ( 1.088 -4.968 0.000) 5.086 3.508 ( -1.629 -6.745 0.000) 6.939 3.523 ( -1.694 -4.463 0.000) 4.774 3.786 ( 3.379 -6.185 0.000) 7.047 3.883 ( 2.207 -6.746 0.000) 7.098 3.892 ( 4.855 0.716 0.000) 4.907 3.935 ( 3.965 1.786 0.000) 4.349 5.201 ( 1.800 0.219 0.000) 1.814 5.247 ( 4.363 -0.885 0.000) 4.452 5.313 ( 2.109 0.441 0.000) 2.155 5.358 ( -1.016 1.984 0.000) 2.229 5.561 ( -9.708 -1.248 0.000) 9.788 5.575 ( 0.185 4.667 0.000) 4.670 5.613 ( -2.640 3.956 0.000) 4.756 5.652 ( -10.120 -0.255 0.000) 10.123 6.330 ( 3.863 -1.435 0.000) 4.121 6.452 ( 4.164 0.957 0.000) 4.272 6.506 ( -1.983 5.626 0.000) 5.965 6.601 ( -1.102 4.933 0.000) 5.055 7.523 ( -2.377 -2.450 0.000) 3.414 7.530 ( 1.048 1.597 0.000) 1.910 7.602 ( -1.163 -2.136 0.000) 2.432 7.625 ( 1.359 1.610 0.000) 2.107 7.723 ( 0.033 -2.209 0.000) 2.209 7.796 ( -0.576 1.711 0.000) 1.805 7.817 ( -0.092 -2.894 0.000) 2.895 7.944 ( -2.442 3.313 0.000) 4.115 9.107 ( 2.068 -1.435 0.000) 2.517 9.150 ( -0.474 -1.354 0.000) 1.434 9.208 ( 2.708 1.599 0.000) 3.145 9.245 ( -1.700 -0.432 0.000) 1.754 9.610 ( 3.252 -4.103 0.000) 5.236 9.765 ( 0.030 2.314 0.000) 2.314 9.786 ( -0.791 0.949 0.000) 1.235 9.790 ( -1.615 1.501 0.000) 2.204 10.847 ( 0.138 -1.355 0.000) 1.362 10.882 ( -0.439 0.687 0.000) 0.816 11.022 ( -0.247 -0.936 0.000) 0.968 11.049 ( -0.655 0.745 0.000) 0.992 ======================= Grid point 4 (5/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -0.154 -1.082 0.000) 1.093 0.683 ( 0.154 1.082 0.000) 1.093 0.774 ( -0.200 -0.952 0.000) 0.973 0.774 ( 0.200 0.952 0.000) 0.973 0.818 ( -1.082 -2.126 0.000) 2.386 0.818 ( 1.082 2.126 0.000) 2.386 0.859 ( -0.873 -0.074 0.000) 0.876 0.859 ( 0.873 0.074 0.000) 0.876 0.887 ( 0.064 -0.201 0.000) 0.211 0.887 ( -0.064 0.201 0.000) 0.211 0.982 ( -1.398 -0.548 0.000) 1.502 0.982 ( 1.398 0.548 0.000) 1.502 1.031 ( -2.167 -0.131 0.000) 2.171 1.031 ( 2.167 0.131 0.000) 2.171 1.215 ( 1.070 -3.117 0.000) 3.296 1.215 ( -1.070 3.117 0.000) 3.296 1.307 ( -3.322 -1.948 0.000) 3.851 1.307 ( 3.322 1.948 0.000) 3.851 1.366 ( -4.727 -1.932 0.000) 5.106 1.366 ( 4.727 1.932 0.000) 5.106 1.555 ( 2.809 -5.031 0.000) 5.762 1.555 ( -2.809 5.031 0.000) 5.762 1.779 ( -0.090 -1.044 0.000) 1.048 1.779 ( 0.090 1.044 0.000) 1.048 2.100 ( 0.587 -3.991 0.000) 4.034 2.100 ( -0.587 3.991 0.000) 4.034 2.237 ( -2.279 -2.757 0.000) 3.577 2.237 ( 2.279 2.757 0.000) 3.577 2.598 ( -1.770 -3.625 0.000) 4.034 2.598 ( 1.770 3.625 0.000) 4.034 2.753 ( -0.589 -3.161 0.000) 3.216 2.753 ( 0.589 3.161 0.000) 3.216 3.502 ( -3.669 0.340 0.000) 3.685 3.502 ( 3.669 -0.340 0.000) 3.685 3.544 ( -0.834 -0.799 0.000) 1.155 3.544 ( 0.834 0.799 0.000) 1.155 3.887 ( -0.102 -4.491 0.000) 4.492 3.887 ( 0.102 4.491 0.000) 4.492 3.956 ( -2.469 -3.942 0.000) 4.651 3.956 ( 2.469 3.942 0.000) 4.651 5.264 ( 3.262 -1.924 0.000) 3.787 5.264 ( -3.262 1.924 0.000) 3.787 5.325 ( -1.785 0.506 0.000) 1.855 5.325 ( 1.785 -0.506 0.000) 1.855 5.520 ( -1.083 -4.817 0.000) 4.937 5.520 ( 1.083 4.817 0.000) 4.937 5.557 ( -4.508 -3.060 0.000) 5.448 5.557 ( 4.508 3.060 0.000) 5.448 6.410 ( 2.547 -3.311 0.000) 4.178 6.410 ( -2.547 3.311 0.000) 4.178 6.519 ( 2.689 -2.604 0.000) 3.743 6.519 ( -2.689 2.604 0.000) 3.743 7.524 ( -1.689 -2.206 0.000) 2.779 7.524 ( 1.689 2.206 0.000) 2.779 7.616 ( -0.984 -2.138 0.000) 2.353 7.616 ( 0.984 2.138 0.000) 2.353 7.759 ( 0.739 -2.009 0.000) 2.141 7.759 ( -0.739 2.009 0.000) 2.141 7.869 ( 1.358 -3.133 0.000) 3.415 7.869 ( -1.358 3.133 0.000) 3.415 9.147 ( -1.355 0.118 0.000) 1.360 9.147 ( 1.355 -0.118 0.000) 1.360 9.224 ( -2.239 -1.250 0.000) 2.564 9.224 ( 2.239 1.250 0.000) 2.564 9.704 ( 2.121 -3.476 0.000) 4.072 9.704 ( -2.121 3.476 0.000) 4.072 9.772 ( -0.287 -0.190 0.000) 0.344 9.772 ( 0.287 0.190 0.000) 0.344 10.866 ( 0.185 -0.990 0.000) 1.007 10.866 ( -0.185 0.990 0.000) 1.007 11.033 ( 0.137 -0.784 0.000) 0.796 11.033 ( -0.137 0.784 0.000) 0.796 ======================= Grid point 10 (6/42) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 10.695 0.000 0.000) 10.695 0.409 ( 12.924 0.000 0.000) 12.924 0.629 ( 7.186 0.000 0.000) 7.186 0.647 ( 1.627 0.000 0.000) 1.627 0.698 ( -0.017 -0.000 0.000) 0.017 0.763 ( 15.398 0.000 0.000) 15.398 0.771 ( 0.077 0.000 0.000) 0.077 0.821 ( -2.372 -0.000 0.000) 2.372 0.846 ( 1.896 0.000 0.000) 1.896 0.855 ( 4.682 0.000 0.000) 4.682 0.904 ( 4.986 0.000 0.000) 4.986 0.919 ( 3.092 0.000 0.000) 3.092 0.983 ( 3.382 0.000 0.000) 3.382 0.983 ( 2.542 0.000 0.000) 2.542 1.022 ( 1.013 0.000 0.000) 1.013 1.244 ( 1.354 0.000 0.000) 1.354 1.245 ( 4.377 0.000 0.000) 4.377 1.274 ( -1.288 -0.000 0.000) 1.288 1.339 ( 0.846 0.000 0.000) 0.846 1.356 ( -2.352 -0.000 0.000) 2.352 1.370 ( -3.834 -0.000 0.000) 3.834 1.377 ( -1.693 -0.000 0.000) 1.693 1.706 ( -1.377 -0.000 0.000) 1.377 1.723 ( -0.232 -0.000 0.000) 0.232 2.106 ( -2.195 -0.000 0.000) 2.195 2.207 ( -0.887 -0.000 0.000) 0.887 2.240 ( -2.435 -0.000 0.000) 2.435 2.255 ( 0.554 0.000 0.000) 0.554 2.381 ( 4.365 0.000 0.000) 4.365 2.518 ( 6.168 0.000 0.000) 6.168 2.686 ( 4.937 0.000 0.000) 4.937 2.769 ( -2.244 -0.000 0.000) 2.244 2.979 ( 9.064 0.000 0.000) 9.064 3.141 ( 7.498 0.000 0.000) 7.498 3.284 ( 1.796 0.000 0.000) 1.796 3.325 ( 2.348 0.000 0.000) 2.348 3.575 ( 7.374 0.000 0.000) 7.374 3.583 ( 6.988 0.000 0.000) 6.988 3.751 ( 9.478 0.000 0.000) 9.478 3.894 ( 4.372 0.000 0.000) 4.372 5.137 ( 5.062 0.000 0.000) 5.062 5.245 ( -5.457 -0.000 0.000) 5.457 5.264 ( 3.425 0.000 0.000) 3.425 5.427 ( -3.174 -0.000 0.000) 3.174 5.708 ( -9.566 -0.000 0.000) 9.566 5.729 ( 0.251 0.000 0.000) 0.251 5.743 ( -0.045 -0.000 0.000) 0.045 5.859 ( -12.466 -0.000 0.000) 12.466 6.232 ( 4.159 0.000 0.000) 4.159 6.550 ( -2.101 -0.000 0.000) 2.101 6.719 ( -3.128 -0.000 0.000) 3.128 6.769 ( -1.332 -0.000 0.000) 1.332 7.493 ( -2.507 -0.000 0.000) 2.507 7.547 ( 1.548 0.000 0.000) 1.548 7.565 ( -1.433 -0.000 0.000) 1.433 7.632 ( 2.117 0.000 0.000) 2.117 7.641 ( 0.526 0.000 0.000) 0.526 7.722 ( 0.356 0.000 0.000) 0.356 7.838 ( 0.207 0.000 0.000) 0.207 8.077 ( -3.968 -0.000 0.000) 3.968 9.029 ( 2.107 0.000 0.000) 2.107 9.106 ( -0.572 -0.000 0.000) 0.572 9.195 ( 4.593 0.000 0.000) 4.593 9.277 ( -2.019 -0.000 0.000) 2.019 9.407 ( 6.296 0.000 0.000) 6.296 9.800 ( 0.899 0.000 0.000) 0.899 9.871 ( -1.641 -0.000 0.000) 1.641 9.878 ( -1.184 -0.000 0.000) 1.184 10.802 ( 0.352 0.000 0.000) 0.352 10.907 ( -0.730 -0.000 0.000) 0.730 10.987 ( 0.160 0.000 0.000) 0.160 11.085 ( -1.477 -0.000 0.000) 1.477 ======================= Grid point 11 (7/42) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 6.862 -4.682 0.000) 8.307 0.594 ( 8.915 -0.869 0.000) 8.957 0.681 ( 1.936 -2.169 0.000) 2.907 0.716 ( 2.577 0.266 0.000) 2.590 0.742 ( 4.458 -3.928 0.000) 5.941 0.775 ( -0.392 -0.100 0.000) 0.404 0.811 ( 0.516 -2.015 0.000) 2.080 0.868 ( 2.307 4.680 0.000) 5.217 0.895 ( 2.657 -1.536 0.000) 3.069 0.935 ( 1.431 0.607 0.000) 1.554 0.949 ( 2.884 2.192 0.000) 3.623 1.015 ( 1.964 0.859 0.000) 2.144 1.031 ( 3.760 1.963 0.000) 4.242 1.050 ( 4.901 1.817 0.000) 5.227 1.091 ( 13.969 -5.669 0.000) 15.075 1.252 ( -1.372 -0.804 0.000) 1.590 1.262 ( -0.565 3.147 0.000) 3.198 1.288 ( 0.691 -2.652 0.000) 2.741 1.300 ( -3.454 0.085 0.000) 3.455 1.327 ( -3.695 -1.461 0.000) 3.974 1.366 ( 3.233 0.258 0.000) 3.243 1.427 ( 2.122 -7.004 0.000) 7.318 1.681 ( -0.919 -0.305 0.000) 0.969 1.743 ( 0.420 -1.812 0.000) 1.860 2.118 ( -1.397 -4.049 0.000) 4.284 2.144 ( 0.670 5.354 0.000) 5.395 2.256 ( 0.374 -1.817 0.000) 1.855 2.260 ( 1.672 1.770 0.000) 2.434 2.453 ( 2.633 -2.146 0.000) 3.397 2.620 ( 6.216 0.024 0.000) 6.216 2.684 ( 1.525 4.733 0.000) 4.973 2.761 ( 5.043 0.257 0.000) 5.049 3.221 ( 7.726 -8.747 0.000) 11.671 3.303 ( 8.258 -4.088 0.000) 9.214 3.358 ( 4.438 -3.192 0.000) 5.466 3.389 ( 2.342 -3.457 0.000) 4.176 3.688 ( 7.127 -0.851 0.000) 7.177 3.733 ( 6.708 -3.786 0.000) 7.702 3.901 ( 9.240 0.123 0.000) 9.241 3.976 ( 6.582 0.828 0.000) 6.633 5.188 ( -1.970 -0.620 0.000) 2.066 5.228 ( 5.960 -0.383 0.000) 5.972 5.325 ( 4.398 0.350 0.000) 4.412 5.377 ( -3.530 -0.131 0.000) 3.532 5.541 ( -12.023 -0.366 0.000) 12.028 5.648 ( -13.920 -0.075 0.000) 13.920 5.705 ( 0.849 3.841 0.000) 3.934 5.727 ( -0.036 2.747 0.000) 2.747 6.280 ( 0.847 -1.639 0.000) 1.845 6.492 ( -2.551 1.318 0.000) 2.872 6.631 ( -5.414 2.742 0.000) 6.069 6.705 ( -4.630 2.149 0.000) 5.104 7.468 ( -1.814 -1.174 0.000) 2.161 7.554 ( -0.934 -1.073 0.000) 1.422 7.567 ( 1.707 0.826 0.000) 1.897 7.658 ( 2.121 0.109 0.000) 2.124 7.666 ( 0.454 -0.886 0.000) 0.995 7.745 ( 0.687 -1.785 0.000) 1.913 7.831 ( -0.555 0.678 0.000) 0.876 8.007 ( -3.721 1.176 0.000) 3.902 9.076 ( 3.138 -0.646 0.000) 3.204 9.112 ( 0.305 -0.999 0.000) 1.044 9.241 ( -2.176 0.084 0.000) 2.178 9.249 ( 3.165 0.990 0.000) 3.316 9.516 ( 5.166 -2.175 0.000) 5.606 9.809 ( 0.901 0.928 0.000) 1.294 9.837 ( -1.568 1.165 0.000) 1.953 9.840 ( -1.173 2.032 0.000) 2.347 10.815 ( 0.492 -0.765 0.000) 0.909 10.896 ( -0.421 0.305 0.000) 0.520 10.996 ( 0.140 -0.732 0.000) 0.745 11.063 ( -1.049 0.237 0.000) 1.075 ======================= Grid point 12 (8/42) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 3.275 -1.292 0.000) 3.520 0.706 ( 3.953 -1.440 0.000) 4.207 0.756 ( 2.740 0.494 0.000) 2.784 0.759 ( 3.169 -2.381 0.000) 3.964 0.791 ( 1.090 -1.840 0.000) 2.138 0.804 ( 1.470 4.246 0.000) 4.493 0.861 ( 1.109 -1.960 0.000) 2.252 0.862 ( 3.202 -0.378 0.000) 3.225 0.920 ( -0.686 2.039 0.000) 2.151 0.937 ( 2.711 2.652 0.000) 3.792 0.980 ( 2.323 -0.926 0.000) 2.501 1.014 ( 0.600 1.342 0.000) 1.470 1.034 ( 1.401 3.109 0.000) 3.410 1.076 ( 2.724 2.665 0.000) 3.811 1.198 ( -1.125 2.365 0.000) 2.619 1.245 ( 0.403 -1.535 0.000) 1.587 1.255 ( -3.417 -1.226 0.000) 3.630 1.300 ( -3.683 -2.391 0.000) 4.391 1.332 ( 2.503 -1.200 0.000) 2.776 1.359 ( 5.589 -5.229 0.000) 7.654 1.419 ( 5.097 0.318 0.000) 5.107 1.554 ( 1.260 -5.474 0.000) 5.617 1.706 ( 0.481 -3.152 0.000) 3.189 1.765 ( -0.363 -0.928 0.000) 0.997 2.103 ( 2.621 4.047 0.000) 4.822 2.146 ( -0.882 -2.379 0.000) 2.538 2.251 ( 2.097 4.113 0.000) 4.616 2.288 ( 2.295 0.256 0.000) 2.309 2.513 ( 0.916 -2.469 0.000) 2.633 2.683 ( 0.859 -0.888 0.000) 1.235 2.691 ( 5.134 2.521 0.000) 5.720 2.822 ( 3.962 1.686 0.000) 4.306 3.436 ( 7.896 -4.641 0.000) 9.158 3.463 ( 1.840 -2.638 0.000) 3.216 3.476 ( 7.867 -2.385 0.000) 8.221 3.493 ( 5.190 -3.569 0.000) 6.299 3.800 ( 4.747 -1.424 0.000) 4.956 3.862 ( 3.639 -2.609 0.000) 4.478 4.000 ( 5.665 3.094 0.000) 6.455 4.059 ( 7.250 3.085 0.000) 7.879 5.205 ( 1.488 -2.022 0.000) 2.511 5.302 ( -1.179 0.718 0.000) 1.381 5.323 ( -4.324 0.833 0.000) 4.403 5.331 ( -2.560 -0.096 0.000) 2.562 5.415 ( -3.639 -2.834 0.000) 4.612 5.494 ( -4.004 -1.727 0.000) 4.361 5.665 ( 1.809 4.666 0.000) 5.004 5.670 ( 0.713 4.991 0.000) 5.041 6.310 ( -1.564 -3.733 0.000) 4.047 6.454 ( -2.842 -1.932 0.000) 3.436 6.494 ( -6.864 2.689 0.000) 7.371 6.584 ( -7.117 1.829 0.000) 7.348 7.468 ( -0.833 -1.620 0.000) 1.822 7.563 ( -0.365 -1.518 0.000) 1.561 7.579 ( 2.090 1.544 0.000) 2.598 7.669 ( 1.007 1.420 0.000) 1.740 7.700 ( 1.033 -1.964 0.000) 2.219 7.786 ( 0.978 -2.341 0.000) 2.537 7.806 ( -0.800 1.255 0.000) 1.488 7.937 ( -2.706 1.645 0.000) 3.167 9.134 ( 0.540 -0.832 0.000) 0.992 9.135 ( 3.252 -0.476 0.000) 3.287 9.207 ( -2.312 -0.148 0.000) 2.317 9.267 ( 1.547 1.466 0.000) 2.131 9.615 ( 3.290 -2.610 0.000) 4.200 9.790 ( -1.438 2.422 0.000) 2.817 9.797 ( -0.789 1.691 0.000) 1.866 9.803 ( 0.907 1.649 0.000) 1.882 10.836 ( 0.538 -1.044 0.000) 1.175 10.887 ( 0.081 0.559 0.000) 0.565 11.009 ( 0.213 -0.804 0.000) 0.831 11.048 ( -0.347 0.324 0.000) 0.474 ======================= Grid point 13 (9/42) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 1.397 2.257 0.000) 2.654 0.730 ( -0.134 5.278 0.000) 5.280 0.772 ( 1.019 -2.056 0.000) 2.295 0.776 ( 0.385 0.551 0.000) 0.672 0.819 ( 0.910 2.368 0.000) 2.537 0.834 ( 1.137 -0.536 0.000) 1.257 0.872 ( -0.850 2.327 0.000) 2.478 0.887 ( 0.285 -0.562 0.000) 0.630 0.894 ( 1.328 -0.645 0.000) 1.476 0.938 ( 2.988 3.410 0.000) 4.534 0.964 ( -0.038 2.112 0.000) 2.113 1.015 ( -1.535 1.185 0.000) 1.939 1.015 ( 1.267 1.555 0.000) 2.006 1.078 ( 1.747 1.956 0.000) 2.622 1.187 ( -0.882 -1.251 0.000) 1.531 1.240 ( -0.862 -2.663 0.000) 2.798 1.247 ( -0.094 2.410 0.000) 2.412 1.276 ( -3.196 -1.948 0.000) 3.743 1.372 ( 2.635 -0.599 0.000) 2.702 1.459 ( 4.681 0.331 0.000) 4.693 1.519 ( 1.620 -3.750 0.000) 4.085 1.562 ( -3.428 3.040 0.000) 4.582 1.749 ( -0.072 -2.057 0.000) 2.059 1.771 ( -0.260 -1.232 0.000) 1.259 2.112 ( 2.989 1.210 0.000) 3.224 2.169 ( 0.965 -1.103 0.000) 1.466 2.206 ( 1.171 5.728 0.000) 5.846 2.316 ( 3.410 2.051 0.000) 3.979 2.548 ( -0.175 -1.648 0.000) 1.657 2.702 ( 3.297 5.430 0.000) 6.353 2.706 ( -1.053 -1.929 0.000) 2.197 2.818 ( 0.928 4.742 0.000) 4.832 3.488 ( 0.184 1.438 0.000) 1.449 3.570 ( 5.374 0.597 0.000) 5.407 3.601 ( 4.928 -0.057 0.000) 4.928 3.602 ( 7.374 1.475 0.000) 7.520 3.863 ( 1.284 -0.676 0.000) 1.451 3.907 ( 0.064 -0.093 0.000) 0.113 3.986 ( 1.815 7.144 0.000) 7.370 4.082 ( 3.851 6.920 0.000) 7.920 5.173 ( -8.146 -1.357 0.000) 8.259 5.256 ( -0.044 -0.883 0.000) 0.885 5.269 ( -6.986 -3.792 0.000) 7.949 5.300 ( -1.117 -0.269 0.000) 1.149 5.469 ( 3.559 -2.812 0.000) 4.535 5.552 ( 5.830 -0.806 0.000) 5.885 5.630 ( 4.582 3.945 0.000) 6.046 5.675 ( 5.014 1.679 0.000) 5.287 6.343 ( -2.510 -5.903 0.000) 6.414 6.359 ( -7.309 0.922 0.000) 7.367 6.446 ( -8.688 0.249 0.000) 8.692 6.457 ( -3.282 -5.139 0.000) 6.097 7.485 ( 0.010 -1.560 0.000) 1.560 7.580 ( -0.215 -1.483 0.000) 1.499 7.589 ( 2.441 2.073 0.000) 3.203 7.660 ( 0.811 1.823 0.000) 1.996 7.742 ( 0.609 -2.114 0.000) 2.200 7.777 ( -0.286 1.599 0.000) 1.624 7.843 ( 1.390 -3.353 0.000) 3.629 7.883 ( -1.146 1.701 0.000) 2.051 9.141 ( -0.158 0.712 0.000) 0.729 9.177 ( -1.997 -0.505 0.000) 2.059 9.178 ( 2.059 0.624 0.000) 2.151 9.265 ( 0.681 0.960 0.000) 1.178 9.690 ( 1.628 -2.668 0.000) 3.126 9.724 ( -1.532 3.826 0.000) 4.122 9.776 ( 0.118 0.397 0.000) 0.414 9.798 ( 1.310 1.436 0.000) 1.944 10.858 ( 0.538 -0.966 0.000) 1.106 10.880 ( 0.291 0.960 0.000) 1.003 11.025 ( 0.425 -0.866 0.000) 0.964 11.042 ( 0.189 0.475 0.000) 0.511 ======================= Grid point 14 (10/42) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -3.365 5.382 0.000) 6.347 0.675 ( 0.014 3.076 0.000) 3.076 0.740 ( -1.012 3.863 0.000) 3.993 0.782 ( 0.876 3.304 0.000) 3.418 0.802 ( -0.660 -1.835 0.000) 1.950 0.831 ( -0.843 1.337 0.000) 1.580 0.834 ( -0.157 1.579 0.000) 1.586 0.873 ( -1.687 1.372 0.000) 2.174 0.920 ( 1.405 1.000 0.000) 1.724 0.924 ( -0.403 3.743 0.000) 3.765 0.945 ( 0.156 1.041 0.000) 1.053 0.964 ( -0.094 1.624 0.000) 1.627 0.997 ( -0.816 2.707 0.000) 2.827 1.093 ( 2.423 0.581 0.000) 2.492 1.168 ( -1.875 0.450 0.000) 1.929 1.193 ( -0.071 3.753 0.000) 3.754 1.249 ( -2.514 -1.746 0.000) 3.060 1.287 ( -1.343 -1.118 0.000) 1.747 1.397 ( -4.996 7.060 0.000) 8.649 1.418 ( 2.691 1.067 0.000) 2.895 1.504 ( 3.477 2.512 0.000) 4.289 1.546 ( -2.403 -1.530 0.000) 2.849 1.774 ( 0.249 -2.212 0.000) 2.226 1.777 ( 0.134 0.636 0.000) 0.650 2.124 ( 1.811 7.562 0.000) 7.776 2.151 ( 2.244 -0.722 0.000) 2.357 2.220 ( 1.110 -2.543 0.000) 2.775 2.334 ( 3.393 3.071 0.000) 4.576 2.548 ( -1.505 -0.059 0.000) 1.506 2.641 ( 0.684 7.719 0.000) 7.749 2.693 ( -2.715 -0.313 0.000) 2.733 2.713 ( -2.926 8.027 0.000) 8.544 3.428 ( -1.053 5.983 0.000) 6.075 3.591 ( 3.689 6.125 0.000) 7.150 3.644 ( 4.836 4.179 0.000) 6.392 3.645 ( 4.725 5.910 0.000) 7.567 3.839 ( -3.015 2.146 0.000) 3.700 3.864 ( -1.738 10.048 0.000) 10.197 3.891 ( -1.129 0.897 0.000) 1.442 3.976 ( -1.438 10.800 0.000) 10.896 5.126 ( -3.185 -4.674 0.000) 5.657 5.212 ( -2.675 1.854 0.000) 3.255 5.262 ( -3.704 -7.595 0.000) 8.450 5.292 ( -0.819 0.837 0.000) 1.171 5.564 ( 3.799 -2.309 0.000) 4.445 5.661 ( 6.834 -0.443 0.000) 6.848 5.714 ( 8.518 0.345 0.000) 8.525 5.778 ( 7.700 -2.046 0.000) 7.968 6.243 ( -7.375 -0.321 0.000) 7.382 6.317 ( -9.434 -1.973 0.000) 9.638 6.404 ( -2.270 -8.360 0.000) 8.663 6.493 ( -3.291 -7.465 0.000) 8.159 7.506 ( 0.257 -1.082 0.000) 1.112 7.593 ( -0.490 -0.997 0.000) 1.111 7.596 ( 2.462 2.303 0.000) 3.371 7.648 ( 0.976 1.840 0.000) 2.082 7.756 ( 0.644 1.725 0.000) 1.841 7.774 ( -0.128 -1.995 0.000) 1.999 7.857 ( 0.613 1.595 0.000) 1.709 7.920 ( 1.557 -4.344 0.000) 4.614 9.109 ( -1.039 2.012 0.000) 2.265 9.158 ( -1.576 -0.301 0.000) 1.605 9.180 ( 0.594 1.626 0.000) 1.731 9.262 ( -0.181 0.329 0.000) 0.376 9.636 ( -1.663 5.319 0.000) 5.573 9.736 ( 0.211 -2.050 0.000) 2.061 9.794 ( 1.200 -1.329 0.000) 1.791 9.805 ( 1.589 0.759 0.000) 1.761 10.868 ( 0.225 1.449 0.000) 1.466 10.880 ( 0.604 -0.898 0.000) 1.082 11.039 ( 0.482 0.677 0.000) 0.831 11.047 ( 0.640 -1.041 0.000) 1.222 ======================= Grid point 15 (11/42) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -3.590 4.406 0.000) 5.684 0.611 ( 0.114 8.547 0.000) 8.548 0.666 ( -1.591 1.258 0.000) 2.029 0.758 ( 1.337 2.705 0.000) 3.018 0.762 ( -3.305 4.976 0.000) 5.974 0.798 ( -2.316 1.731 0.000) 2.891 0.811 ( -0.041 -0.082 0.000) 0.092 0.823 ( -0.612 -0.897 0.000) 1.086 0.865 ( -3.399 4.462 0.000) 5.609 0.894 ( 0.205 4.395 0.000) 4.400 0.908 ( -1.635 4.627 0.000) 4.907 0.937 ( 1.415 3.090 0.000) 3.398 0.943 ( -0.550 2.323 0.000) 2.388 1.045 ( -3.615 7.719 0.000) 8.524 1.073 ( 1.212 6.456 0.000) 6.569 1.195 ( 0.436 -3.160 0.000) 3.189 1.213 ( -1.780 -1.829 0.000) 2.552 1.259 ( -1.172 -2.324 0.000) 2.602 1.350 ( 0.097 0.746 0.000) 0.752 1.395 ( -1.149 3.827 0.000) 3.996 1.493 ( 1.369 3.688 0.000) 3.934 1.525 ( 0.330 1.788 0.000) 1.818 1.765 ( 1.044 1.867 0.000) 2.139 1.815 ( 0.531 -1.772 0.000) 1.850 2.076 ( 2.092 2.632 0.000) 3.362 2.194 ( 1.305 -1.348 0.000) 1.876 2.270 ( 1.064 -2.107 0.000) 2.360 2.334 ( 2.413 3.379 0.000) 4.152 2.503 ( -4.583 9.279 0.000) 10.349 2.505 ( -2.377 1.602 0.000) 2.866 2.535 ( -2.046 9.369 0.000) 9.590 2.640 ( -2.776 1.387 0.000) 3.103 3.304 ( -1.282 8.802 0.000) 8.895 3.522 ( 2.854 10.770 0.000) 11.141 3.596 ( 2.033 7.780 0.000) 8.042 3.656 ( 6.830 6.167 0.000) 9.203 3.678 ( -2.345 11.076 0.000) 11.322 3.739 ( -3.345 4.281 0.000) 5.432 3.765 ( -4.945 11.137 0.000) 12.186 3.836 ( -3.993 1.342 0.000) 4.213 5.147 ( -1.668 2.482 0.000) 2.990 5.201 ( 1.430 -7.663 0.000) 7.796 5.258 ( -0.882 1.648 0.000) 1.869 5.364 ( 0.299 -10.267 0.000) 10.271 5.638 ( 2.295 -1.227 0.000) 2.603 5.769 ( 7.397 0.491 0.000) 7.414 5.827 ( 5.418 -0.066 0.000) 5.418 5.937 ( 6.581 -3.451 0.000) 7.431 6.140 ( -6.195 -0.327 0.000) 6.204 6.207 ( -10.364 -3.381 0.000) 10.901 6.506 ( -1.022 -9.787 0.000) 9.840 6.563 ( -2.083 -8.539 0.000) 8.790 7.519 ( -0.039 -0.402 0.000) 0.404 7.593 ( -0.554 -0.312 0.000) 0.636 7.599 ( 1.833 2.253 0.000) 2.904 7.637 ( 0.841 1.821 0.000) 2.006 7.747 ( 1.052 1.651 0.000) 1.958 7.794 ( -0.556 -1.670 0.000) 1.760 7.851 ( 1.555 1.963 0.000) 2.504 8.007 ( 1.268 -4.876 0.000) 5.038 9.064 ( -0.711 2.268 0.000) 2.377 9.131 ( -1.651 0.506 0.000) 1.727 9.163 ( 0.260 1.421 0.000) 1.444 9.244 ( -1.438 0.438 0.000) 1.504 9.527 ( -1.515 6.738 0.000) 6.907 9.760 ( -0.096 -1.442 0.000) 1.446 9.821 ( 1.066 0.256 0.000) 1.097 9.837 ( 0.932 -2.033 0.000) 2.236 10.847 ( 0.059 1.775 0.000) 1.776 10.904 ( 0.706 -1.149 0.000) 1.348 11.036 ( 0.470 0.951 0.000) 1.061 11.073 ( 0.618 -1.265 0.000) 1.408 ======================= Grid point 16 (12/42) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 8.039 0.000) 8.039 0.447 ( 0.000 13.875 0.000) 13.875 0.588 ( 0.000 19.307 0.000) 19.307 0.656 ( 0.000 4.920 0.000) 4.920 0.665 ( -0.000 -0.203 0.000) 0.203 0.743 ( 0.000 1.691 0.000) 1.691 0.768 ( 0.000 0.842 0.000) 0.842 0.802 ( 0.000 1.013 0.000) 1.013 0.803 ( 0.000 2.031 0.000) 2.031 0.882 ( -0.000 -2.312 0.000) 2.312 0.885 ( -0.000 -1.164 0.000) 1.164 0.885 ( 0.000 4.855 0.000) 4.855 0.907 ( 0.000 2.075 0.000) 2.075 0.986 ( 0.000 7.009 0.000) 7.009 0.995 ( -0.000 -0.419 0.000) 0.419 1.226 ( 0.000 0.998 0.000) 0.998 1.236 ( -0.000 -2.638 0.000) 2.638 1.285 ( -0.000 -2.533 0.000) 2.533 1.325 ( 0.000 2.903 0.000) 2.903 1.340 ( 0.000 0.171 0.000) 0.171 1.456 ( 0.000 3.209 0.000) 3.209 1.494 ( 0.000 3.247 0.000) 3.247 1.756 ( 0.000 1.497 0.000) 1.497 1.814 ( 0.000 2.633 0.000) 2.633 2.116 ( -0.000 -4.786 0.000) 4.786 2.223 ( -0.000 -1.285 0.000) 1.285 2.308 ( 0.000 9.421 0.000) 9.421 2.309 ( 0.000 3.188 0.000) 3.188 2.310 ( -0.000 -2.126 0.000) 2.126 2.397 ( 0.000 7.958 0.000) 7.958 2.450 ( 0.000 2.684 0.000) 2.684 2.590 ( 0.000 1.721 0.000) 1.721 3.164 ( 0.000 9.013 0.000) 9.013 3.392 ( 0.000 9.807 0.000) 9.807 3.495 ( 0.000 12.665 0.000) 12.665 3.523 ( 0.000 4.794 0.000) 4.794 3.578 ( 0.000 8.109 0.000) 8.109 3.645 ( 0.000 4.470 0.000) 4.470 3.682 ( 0.000 4.476 0.000) 4.476 3.754 ( 0.000 0.466 0.000) 0.466 5.097 ( 0.000 2.595 0.000) 2.595 5.229 ( 0.000 1.320 0.000) 1.320 5.345 ( -0.000 -8.710 0.000) 8.710 5.521 ( -0.000 -10.171 0.000) 10.171 5.665 ( -0.000 -0.517 0.000) 0.517 5.859 ( 0.000 0.380 0.000) 0.380 5.868 ( 0.000 0.152 0.000) 0.152 6.037 ( -0.000 -2.777 0.000) 2.777 6.090 ( -0.000 -0.433 0.000) 0.433 6.104 ( -0.000 -0.261 0.000) 0.261 6.629 ( -0.000 -8.395 0.000) 8.395 6.660 ( -0.000 -7.248 0.000) 7.248 7.519 ( 0.000 0.012 0.000) 0.012 7.584 ( 0.000 2.116 0.000) 2.116 7.589 ( 0.000 0.055 0.000) 0.055 7.620 ( 0.000 1.642 0.000) 1.642 7.736 ( 0.000 1.274 0.000) 1.274 7.808 ( -0.000 -1.178 0.000) 1.178 7.838 ( 0.000 2.500 0.000) 2.500 8.085 ( -0.000 -4.479 0.000) 4.479 9.029 ( 0.000 1.939 0.000) 1.939 9.105 ( 0.000 0.722 0.000) 0.722 9.150 ( 0.000 0.898 0.000) 0.898 9.219 ( 0.000 0.613 0.000) 0.613 9.417 ( 0.000 6.667 0.000) 6.667 9.775 ( -0.000 -0.826 0.000) 0.826 9.825 ( 0.000 0.211 0.000) 0.211 9.872 ( -0.000 -1.859 0.000) 1.859 10.823 ( 0.000 1.656 0.000) 1.656 10.931 ( -0.000 -1.638 0.000) 1.638 11.025 ( 0.000 1.280 0.000) 1.280 11.096 ( -0.000 -1.207 0.000) 1.207 ======================= Grid point 19 (13/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 5.696 0.000 0.000) 5.696 0.707 ( 5.431 0.000 0.000) 5.431 0.734 ( 2.983 0.000 0.000) 2.983 0.764 ( 1.809 0.000 0.000) 1.809 0.782 ( 7.964 0.000 0.000) 7.964 0.788 ( 2.046 0.000 0.000) 2.046 0.809 ( 2.091 0.000 0.000) 2.091 0.925 ( -0.141 -0.000 0.000) 0.141 0.935 ( 3.814 0.000 0.000) 3.814 0.947 ( 0.115 0.000 0.000) 0.115 1.018 ( 2.476 0.000 0.000) 2.476 1.044 ( 1.162 0.000 0.000) 1.162 1.072 ( 1.556 0.000 0.000) 1.556 1.156 ( 4.193 0.000 0.000) 4.193 1.208 ( -0.760 -0.000 0.000) 0.760 1.250 ( -2.854 -0.000 0.000) 2.854 1.251 ( -3.305 -0.000 0.000) 3.305 1.263 ( -0.656 -0.000 0.000) 0.656 1.277 ( 11.501 0.000 0.000) 11.501 1.319 ( -1.263 -0.000 0.000) 1.263 1.371 ( 2.099 0.000 0.000) 2.099 1.436 ( 5.202 0.000 0.000) 5.202 1.663 ( -0.799 -0.000 0.000) 0.799 1.751 ( 1.654 0.000 0.000) 1.654 2.094 ( 1.520 0.000 0.000) 1.520 2.219 ( 1.988 0.000 0.000) 1.988 2.247 ( 2.442 0.000 0.000) 2.442 2.315 ( 3.452 0.000 0.000) 3.452 2.476 ( 2.042 0.000 0.000) 2.042 2.690 ( -2.439 -0.000 0.000) 2.439 2.725 ( 6.910 0.000 0.000) 6.910 2.845 ( 5.439 0.000 0.000) 5.439 3.342 ( 13.531 0.000 0.000) 13.531 3.420 ( 6.163 0.000 0.000) 6.163 3.423 ( 4.677 0.000 0.000) 4.677 3.440 ( 11.295 0.000 0.000) 11.295 3.787 ( 5.746 0.000 0.000) 5.746 3.822 ( 7.558 0.000 0.000) 7.558 4.045 ( 8.598 0.000 0.000) 8.598 4.105 ( 8.813 0.000 0.000) 8.813 5.173 ( 0.844 0.000 0.000) 0.844 5.318 ( 2.933 0.000 0.000) 2.933 5.327 ( -2.740 -0.000 0.000) 2.740 5.344 ( -9.950 -0.000 0.000) 9.950 5.367 ( -6.708 -0.000 0.000) 6.708 5.465 ( -1.933 -0.000 0.000) 1.933 5.743 ( 0.375 0.000 0.000) 0.375 5.757 ( 1.143 0.000 0.000) 1.143 6.243 ( -3.329 -0.000 0.000) 3.329 6.423 ( -6.111 -0.000 0.000) 6.111 6.538 ( -8.658 -0.000 0.000) 8.658 6.609 ( -9.058 -0.000 0.000) 9.058 7.444 ( -0.385 -0.000 0.000) 0.385 7.540 ( 0.073 0.000 0.000) 0.073 7.599 ( 1.721 0.000 0.000) 1.721 7.665 ( 0.889 0.000 0.000) 0.889 7.696 ( 1.476 0.000 0.000) 1.476 7.752 ( 1.553 0.000 0.000) 1.553 7.824 ( -0.860 -0.000 0.000) 0.860 7.959 ( -3.318 -0.000 0.000) 3.318 9.119 ( 1.314 0.000 0.000) 1.314 9.128 ( 3.960 0.000 0.000) 3.960 9.206 ( -2.208 -0.000 0.000) 2.208 9.289 ( 1.098 0.000 0.000) 1.098 9.576 ( 4.123 0.000 0.000) 4.123 9.827 ( -0.935 -0.000 0.000) 0.935 9.830 ( -1.796 -0.000 0.000) 1.796 9.831 ( 1.006 0.000 0.000) 1.006 10.819 ( 0.735 0.000 0.000) 0.735 10.896 ( 0.151 0.000 0.000) 0.151 10.996 ( 0.438 0.000 0.000) 0.438 11.052 ( -0.474 -0.000 0.000) 0.474 ======================= Grid point 20 (14/42) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 3.750 -1.542 0.000) 4.054 0.763 ( 3.101 1.495 0.000) 3.442 0.781 ( 0.898 -0.197 0.000) 0.920 0.794 ( 4.307 -1.389 0.000) 4.525 0.822 ( 2.993 0.743 0.000) 3.084 0.858 ( 1.673 -1.374 0.000) 2.165 0.871 ( 0.357 2.250 0.000) 2.279 0.919 ( 3.546 1.190 0.000) 3.740 0.932 ( -0.828 1.489 0.000) 1.704 0.996 ( 2.918 -0.608 0.000) 2.980 1.017 ( 0.825 2.426 0.000) 2.562 1.056 ( 0.358 0.710 0.000) 0.795 1.079 ( 0.280 1.350 0.000) 1.379 1.161 ( 1.210 2.662 0.000) 2.924 1.191 ( -1.160 -1.659 0.000) 2.024 1.195 ( -2.305 1.020 0.000) 2.520 1.228 ( -1.981 -1.317 0.000) 2.379 1.247 ( 0.330 5.023 0.000) 5.034 1.317 ( 1.409 -3.638 0.000) 3.901 1.424 ( 5.645 -1.301 0.000) 5.793 1.474 ( 0.323 -7.366 0.000) 7.373 1.503 ( 4.373 1.089 0.000) 4.507 1.682 ( 1.373 -2.169 0.000) 2.567 1.771 ( 0.963 0.673 0.000) 1.175 2.132 ( 2.103 -0.661 0.000) 2.204 2.213 ( 3.357 4.699 0.000) 5.775 2.322 ( 3.385 -1.857 0.000) 3.861 2.353 ( 3.807 3.096 0.000) 4.908 2.511 ( 1.747 -0.778 0.000) 1.913 2.665 ( -1.076 -0.768 0.000) 1.322 2.813 ( 5.898 2.165 0.000) 6.283 2.914 ( 4.493 1.874 0.000) 4.869 3.498 ( 4.928 0.339 0.000) 4.939 3.545 ( 6.652 -2.715 0.000) 7.185 3.555 ( 11.853 -0.823 0.000) 11.882 3.616 ( 10.884 -0.048 0.000) 10.884 3.863 ( 3.903 0.230 0.000) 3.909 3.920 ( 4.913 0.600 0.000) 4.950 4.139 ( 5.992 3.299 0.000) 6.840 4.224 ( 8.258 2.784 0.000) 8.715 5.147 ( -11.668 -0.396 0.000) 11.674 5.186 ( -12.440 -1.778 0.000) 12.566 5.214 ( 2.978 -1.274 0.000) 3.239 5.295 ( -1.634 -0.177 0.000) 1.644 5.416 ( 4.870 -1.003 0.000) 4.973 5.543 ( 6.991 -0.082 0.000) 6.991 5.732 ( 0.588 1.975 0.000) 2.061 5.754 ( 2.189 3.478 0.000) 4.110 6.199 ( -5.341 -3.729 0.000) 6.514 6.338 ( -6.733 -2.764 0.000) 7.278 6.385 ( -9.732 0.761 0.000) 9.761 6.452 ( -10.758 0.054 0.000) 10.758 7.452 ( 0.592 -0.678 0.000) 0.900 7.550 ( 0.501 -0.590 0.000) 0.774 7.624 ( 1.818 0.271 0.000) 1.838 7.680 ( 0.541 -0.323 0.000) 0.630 7.709 ( 0.696 0.205 0.000) 0.726 7.782 ( 1.314 -1.007 0.000) 1.656 7.808 ( -0.602 0.593 0.000) 0.845 7.912 ( -2.273 0.451 0.000) 2.318 9.144 ( 1.513 -0.114 0.000) 1.518 9.176 ( -1.608 0.094 0.000) 1.611 9.187 ( 3.556 0.147 0.000) 3.559 9.288 ( -0.440 0.538 0.000) 0.695 9.635 ( 2.399 -1.096 0.000) 2.638 9.797 ( -1.429 0.683 0.000) 1.584 9.805 ( -0.459 1.689 0.000) 1.750 9.839 ( 1.026 1.029 0.000) 1.453 10.835 ( 0.785 -0.532 0.000) 0.948 10.899 ( 0.559 0.381 0.000) 0.677 11.006 ( 0.492 -0.411 0.000) 0.641 11.049 ( 0.080 0.077 0.000) 0.111 ======================= Grid point 21 (15/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 1.279 1.441 0.000) 1.927 0.786 ( 1.739 0.865 0.000) 1.942 0.797 ( 1.096 0.324 0.000) 1.143 0.814 ( 0.190 5.917 0.000) 5.920 0.847 ( 0.541 0.520 0.000) 0.750 0.860 ( 1.643 0.466 0.000) 1.708 0.884 ( 0.482 -0.067 0.000) 0.487 0.886 ( -1.022 1.806 0.000) 2.075 0.915 ( 0.397 2.282 0.000) 2.316 0.998 ( -1.202 0.847 0.000) 1.471 1.002 ( 0.430 2.914 0.000) 2.946 1.044 ( 1.426 2.752 0.000) 3.100 1.048 ( -0.554 1.854 0.000) 1.935 1.142 ( 2.266 2.848 0.000) 3.639 1.159 ( -1.373 -0.347 0.000) 1.416 1.222 ( -0.334 -1.196 0.000) 1.242 1.225 ( 1.181 0.799 0.000) 1.426 1.251 ( 0.853 -3.882 0.000) 3.975 1.354 ( -0.618 -2.113 0.000) 2.202 1.508 ( 3.108 -1.752 0.000) 3.568 1.530 ( -2.521 -1.413 0.000) 2.890 1.535 ( 1.573 1.414 0.000) 2.115 1.734 ( 1.199 -1.570 0.000) 1.976 1.766 ( 0.525 0.688 0.000) 0.865 2.173 ( 2.346 -0.490 0.000) 2.397 2.201 ( 3.176 4.151 0.000) 5.227 2.339 ( 2.919 6.404 0.000) 7.038 2.387 ( 3.352 0.186 0.000) 3.357 2.542 ( 0.880 -0.286 0.000) 0.926 2.669 ( -0.752 -1.155 0.000) 1.378 2.835 ( 3.559 5.448 0.000) 6.507 2.913 ( 1.802 5.661 0.000) 5.941 3.544 ( 3.237 2.657 0.000) 4.188 3.672 ( 5.307 -1.465 0.000) 5.505 3.699 ( 7.787 2.305 0.000) 8.121 3.758 ( 8.731 1.957 0.000) 8.948 3.891 ( 1.219 1.606 0.000) 2.017 3.949 ( 2.062 2.600 0.000) 3.318 4.126 ( 2.332 8.013 0.000) 8.346 4.253 ( 4.436 7.871 0.000) 9.035 5.015 ( -7.763 -2.862 0.000) 8.274 5.074 ( -8.326 -5.377 0.000) 9.911 5.254 ( -0.449 0.986 0.000) 1.083 5.295 ( 1.647 -0.751 0.000) 1.810 5.503 ( 3.929 -1.919 0.000) 4.372 5.655 ( 7.137 -0.117 0.000) 7.138 5.737 ( 3.382 0.270 0.000) 3.392 5.759 ( 4.261 2.131 0.000) 4.764 6.188 ( -5.465 -6.788 0.000) 8.714 6.237 ( -8.384 0.010 0.000) 8.384 6.290 ( -10.219 -0.346 0.000) 10.224 6.299 ( -6.178 -5.973 0.000) 8.593 7.476 ( 0.896 -0.975 0.000) 1.324 7.567 ( 0.336 -0.752 0.000) 0.824 7.645 ( 1.910 0.945 0.000) 2.131 7.685 ( 0.263 0.570 0.000) 0.628 7.720 ( -0.122 -1.328 0.000) 1.334 7.793 ( 0.047 0.882 0.000) 0.884 7.822 ( 1.008 -2.315 0.000) 2.525 7.881 ( -0.892 0.356 0.000) 0.960 9.151 ( -0.986 0.797 0.000) 1.268 9.162 ( 0.860 0.461 0.000) 0.976 9.221 ( 1.699 1.220 0.000) 2.091 9.271 ( -0.649 0.301 0.000) 0.715 9.680 ( 1.015 -1.694 0.000) 1.975 9.763 ( -0.274 3.522 0.000) 3.533 9.777 ( -0.459 -0.071 0.000) 0.465 9.839 ( 1.265 1.309 0.000) 1.820 10.855 ( 0.629 -0.751 0.000) 0.980 10.900 ( 0.567 0.841 0.000) 1.015 11.022 ( 0.480 -0.697 0.000) 0.847 11.051 ( 0.348 0.180 0.000) 0.392 ======================= Grid point 22 (16/42) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -1.334 9.238 0.000) 9.334 0.721 ( -0.070 4.020 0.000) 4.020 0.790 ( 0.178 0.588 0.000) 0.614 0.796 ( 0.773 2.370 0.000) 2.493 0.817 ( -1.996 1.361 0.000) 2.416 0.832 ( 0.115 2.338 0.000) 2.341 0.853 ( -0.158 1.712 0.000) 1.719 0.880 ( -0.102 1.815 0.000) 1.818 0.917 ( -2.695 2.742 0.000) 3.845 0.940 ( 1.450 -1.056 0.000) 1.794 0.995 ( 1.235 2.564 0.000) 2.846 1.012 ( -1.084 1.755 0.000) 2.063 1.029 ( 1.351 1.991 0.000) 2.406 1.147 ( 2.310 1.779 0.000) 2.916 1.151 ( -0.553 -0.803 0.000) 0.975 1.224 ( 0.688 1.034 0.000) 1.242 1.249 ( -0.268 3.913 0.000) 3.923 1.258 ( -0.083 -1.594 0.000) 1.596 1.416 ( 0.188 -6.344 0.000) 6.347 1.428 ( -3.719 6.951 0.000) 7.883 1.508 ( -0.945 2.515 0.000) 2.687 1.563 ( 1.693 -0.123 0.000) 1.697 1.762 ( 0.675 -0.888 0.000) 1.115 1.778 ( 0.457 -0.658 0.000) 0.801 2.196 ( 1.862 2.173 0.000) 2.862 2.212 ( 1.298 -0.003 0.000) 1.298 2.275 ( 2.224 7.299 0.000) 7.630 2.416 ( 2.273 1.904 0.000) 2.965 2.539 ( -0.670 0.909 0.000) 1.130 2.663 ( -0.932 0.175 0.000) 0.948 2.768 ( 0.502 8.742 0.000) 8.757 2.813 ( -0.371 9.634 0.000) 9.641 3.515 ( 1.000 6.147 0.000) 6.228 3.733 ( 3.734 5.193 0.000) 6.396 3.742 ( 3.164 0.488 0.000) 3.202 3.817 ( 5.647 5.524 0.000) 7.900 3.855 ( -0.724 3.760 0.000) 3.829 3.922 ( 0.265 4.069 0.000) 4.078 3.991 ( -1.529 12.032 0.000) 12.129 4.138 ( 0.196 13.370 0.000) 13.371 4.997 ( -2.886 -6.295 0.000) 6.925 5.085 ( -3.289 -9.017 0.000) 9.598 5.213 ( -1.074 2.255 0.000) 2.498 5.308 ( 0.500 1.562 0.000) 1.640 5.586 ( 2.643 -2.473 0.000) 3.620 5.761 ( 5.787 -0.695 0.000) 5.829 5.822 ( 4.217 -0.830 0.000) 4.298 5.835 ( 5.653 -2.748 0.000) 6.286 6.133 ( -5.392 -0.295 0.000) 5.400 6.156 ( -7.755 -0.564 0.000) 7.776 6.226 ( -3.770 -9.545 0.000) 10.263 6.317 ( -4.229 -8.466 0.000) 9.463 7.501 ( 0.500 -0.855 0.000) 0.991 7.579 ( 0.015 -0.611 0.000) 0.612 7.653 ( 1.264 1.537 0.000) 1.990 7.679 ( 0.568 1.053 0.000) 1.196 7.739 ( -0.591 -2.120 0.000) 2.201 7.785 ( 0.505 0.983 0.000) 1.105 7.874 ( 0.224 0.047 0.000) 0.229 7.878 ( 0.643 -3.866 0.000) 3.919 9.121 ( -0.619 1.600 0.000) 1.715 9.157 ( 0.123 1.253 0.000) 1.259 9.209 ( -0.001 1.738 0.000) 1.738 9.260 ( -0.370 0.614 0.000) 0.717 9.699 ( -0.192 5.241 0.000) 5.244 9.713 ( 0.159 -1.791 0.000) 1.798 9.787 ( 0.335 -1.372 0.000) 1.413 9.842 ( 1.085 1.067 0.000) 1.522 10.875 ( 0.378 -0.901 0.000) 0.977 10.892 ( 0.291 1.328 0.000) 1.359 11.040 ( 0.360 -1.008 0.000) 1.070 11.053 ( 0.326 0.317 0.000) 0.455 ======================= Grid point 23 (17/42) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 7.666 0.000) 7.666 0.668 ( 0.000 2.749 0.000) 2.749 0.731 ( 0.000 6.614 0.000) 6.614 0.784 ( 0.000 2.143 0.000) 2.143 0.791 ( -0.000 -0.971 0.000) 0.971 0.803 ( 0.000 2.326 0.000) 2.326 0.816 ( 0.000 3.800 0.000) 3.800 0.832 ( 0.000 1.267 0.000) 1.267 0.884 ( 0.000 1.404 0.000) 1.404 0.950 ( 0.000 2.309 0.000) 2.309 0.961 ( 0.000 3.442 0.000) 3.442 0.972 ( 0.000 2.301 0.000) 2.301 1.013 ( 0.000 3.194 0.000) 3.194 1.160 ( 0.000 12.077 0.000) 12.077 1.162 ( -0.000 -1.189 0.000) 1.189 1.169 ( -0.000 -1.899 0.000) 1.899 1.173 ( 0.000 5.838 0.000) 5.838 1.227 ( -0.000 -0.529 0.000) 0.529 1.352 ( 0.000 0.012 0.000) 0.012 1.441 ( 0.000 3.880 0.000) 3.880 1.504 ( -0.000 -3.490 0.000) 3.490 1.560 ( 0.000 2.274 0.000) 2.274 1.786 ( 0.000 0.215 0.000) 0.215 1.787 ( -0.000 -2.011 0.000) 2.011 2.164 ( 0.000 6.419 0.000) 6.419 2.196 ( 0.000 0.034 0.000) 0.034 2.258 ( -0.000 -0.668 0.000) 0.668 2.401 ( 0.000 2.940 0.000) 2.940 2.510 ( 0.000 1.671 0.000) 1.671 2.619 ( 0.000 11.617 0.000) 11.617 2.641 ( 0.000 1.495 0.000) 1.495 2.666 ( 0.000 10.638 0.000) 10.638 3.418 ( 0.000 8.363 0.000) 8.363 3.682 ( 0.000 6.098 0.000) 6.098 3.762 ( 0.000 15.339 0.000) 15.339 3.766 ( 0.000 0.275 0.000) 0.275 3.783 ( 0.000 5.020 0.000) 5.020 3.793 ( 0.000 6.529 0.000) 6.529 3.843 ( 0.000 6.254 0.000) 6.254 3.921 ( 0.000 16.418 0.000) 16.418 5.086 ( -0.000 -8.862 0.000) 8.862 5.170 ( 0.000 2.513 0.000) 2.513 5.207 ( -0.000 -11.343 0.000) 11.343 5.281 ( 0.000 2.279 0.000) 2.279 5.640 ( -0.000 -1.854 0.000) 1.854 5.834 ( -0.000 -1.575 0.000) 1.575 5.868 ( -0.000 -0.259 0.000) 0.259 5.936 ( -0.000 -4.141 0.000) 4.141 6.085 ( 0.000 0.217 0.000) 0.217 6.092 ( -0.000 -0.456 0.000) 0.456 6.344 ( -0.000 -11.193 0.000) 11.193 6.412 ( -0.000 -9.740 0.000) 9.740 7.513 ( -0.000 -0.508 0.000) 0.508 7.585 ( -0.000 -0.357 0.000) 0.357 7.640 ( 0.000 1.756 0.000) 1.756 7.667 ( 0.000 1.520 0.000) 1.520 7.763 ( -0.000 -2.017 0.000) 2.017 7.775 ( 0.000 1.231 0.000) 1.231 7.877 ( 0.000 0.324 0.000) 0.324 7.946 ( -0.000 -4.954 0.000) 4.954 9.090 ( 0.000 2.137 0.000) 2.137 9.136 ( 0.000 1.483 0.000) 1.483 9.185 ( 0.000 1.577 0.000) 1.577 9.243 ( 0.000 1.034 0.000) 1.034 9.614 ( 0.000 6.697 0.000) 6.697 9.738 ( -0.000 -1.707 0.000) 1.707 9.815 ( -0.000 -1.996 0.000) 1.996 9.838 ( 0.000 0.772 0.000) 0.772 10.873 ( 0.000 1.698 0.000) 1.698 10.892 ( -0.000 -1.153 0.000) 1.153 11.050 ( 0.000 0.544 0.000) 0.544 11.059 ( -0.000 -1.289 0.000) 1.289 ======================= Grid point 28 (18/42) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 2.707 0.000 0.000) 2.707 0.799 ( 1.476 0.000 0.000) 1.476 0.818 ( 2.336 0.000 0.000) 2.336 0.842 ( 2.851 0.000 0.000) 2.851 0.865 ( 0.888 0.000 0.000) 0.888 0.874 ( 2.065 0.000 0.000) 2.065 0.887 ( 0.238 0.000 0.000) 0.238 0.929 ( -1.181 -0.000 0.000) 1.181 0.993 ( 3.505 0.000 0.000) 3.505 1.007 ( -0.949 -0.000 0.000) 0.949 1.046 ( -0.846 -0.000 0.000) 0.846 1.054 ( 1.697 0.000 0.000) 1.697 1.092 ( 0.046 0.000 0.000) 0.046 1.103 ( -2.200 -0.000 0.000) 2.200 1.168 ( -2.178 -0.000 0.000) 2.178 1.216 ( 1.285 0.000 0.000) 1.285 1.243 ( -0.449 -0.000 0.000) 0.449 1.301 ( 2.549 0.000 0.000) 2.549 1.346 ( 2.351 0.000 0.000) 2.351 1.382 ( -1.394 -0.000 0.000) 1.394 1.464 ( 1.247 0.000 0.000) 1.247 1.570 ( 2.812 0.000 0.000) 2.812 1.698 ( 2.469 0.000 0.000) 2.469 1.793 ( 0.876 0.000 0.000) 0.876 2.173 ( 3.006 0.000 0.000) 3.006 2.317 ( 3.590 0.000 0.000) 3.590 2.344 ( 3.028 0.000 0.000) 3.028 2.433 ( 3.389 0.000 0.000) 3.389 2.538 ( 2.016 0.000 0.000) 2.016 2.648 ( -0.200 -0.000 0.000) 0.200 2.914 ( 4.788 0.000 0.000) 4.788 2.995 ( 3.791 0.000 0.000) 3.791 3.609 ( 5.358 0.000 0.000) 5.358 3.609 ( 6.609 0.000 0.000) 6.609 3.731 ( 10.340 0.000 0.000) 10.340 3.777 ( 9.422 0.000 0.000) 9.422 3.917 ( 2.540 0.000 0.000) 2.540 3.992 ( 3.014 0.000 0.000) 3.014 4.249 ( 4.518 0.000 0.000) 4.518 4.367 ( 6.875 0.000 0.000) 6.875 4.981 ( -9.042 -0.000 0.000) 9.042 4.988 ( -10.335 -0.000 0.000) 10.335 5.263 ( 4.228 0.000 0.000) 4.228 5.279 ( -0.428 -0.000 0.000) 0.428 5.474 ( 3.487 0.000 0.000) 3.487 5.653 ( 6.830 0.000 0.000) 6.830 5.745 ( -0.153 -0.000 0.000) 0.153 5.818 ( 2.714 0.000 0.000) 2.714 6.073 ( -6.638 -0.000 0.000) 6.638 6.206 ( -7.155 -0.000 0.000) 7.155 6.239 ( -9.172 -0.000 0.000) 9.172 6.287 ( -9.981 -0.000 0.000) 9.981 7.461 ( 1.044 0.000 0.000) 1.044 7.556 ( 0.589 0.000 0.000) 0.589 7.646 ( 1.261 0.000 0.000) 1.261 7.689 ( 0.512 0.000 0.000) 0.512 7.713 ( -0.290 -0.000 0.000) 0.290 7.792 ( 0.839 0.000 0.000) 0.839 7.805 ( -0.269 -0.000 0.000) 0.269 7.885 ( -1.485 -0.000 0.000) 1.485 9.160 ( -0.653 -0.000 0.000) 0.653 9.170 ( 1.600 0.000 0.000) 1.600 9.239 ( 2.779 0.000 0.000) 2.779 9.276 ( -1.352 -0.000 0.000) 1.352 9.655 ( 1.245 0.000 0.000) 1.245 9.778 ( -1.390 -0.000 0.000) 1.390 9.815 ( 0.039 0.000 0.000) 0.039 9.860 ( 0.831 0.000 0.000) 0.831 10.844 ( 0.755 0.000 0.000) 0.755 10.912 ( 0.696 0.000 0.000) 0.696 11.011 ( 0.478 0.000 0.000) 0.478 11.053 ( 0.312 0.000 0.000) 0.312 ======================= Grid point 29 (19/42) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.915 -0.225 0.000) 0.942 0.813 ( 0.648 0.995 0.000) 1.187 0.837 ( 1.853 1.861 0.000) 2.626 0.862 ( -0.264 0.771 0.000) 0.815 0.869 ( 0.760 0.899 0.000) 1.177 0.887 ( -0.018 1.375 0.000) 1.375 0.892 ( -0.668 1.189 0.000) 1.363 0.903 ( 1.807 0.341 0.000) 1.838 0.977 ( -2.086 1.023 0.000) 2.323 0.985 ( 1.127 5.564 0.000) 5.677 1.033 ( -0.236 0.205 0.000) 0.312 1.051 ( -1.456 1.212 0.000) 1.895 1.080 ( 1.016 0.242 0.000) 1.044 1.139 ( -1.081 0.164 0.000) 1.094 1.171 ( 0.238 -6.531 0.000) 6.535 1.214 ( 1.339 1.821 0.000) 2.261 1.230 ( 1.190 2.148 0.000) 2.456 1.290 ( 1.183 3.485 0.000) 3.681 1.333 ( -0.384 0.166 0.000) 0.418 1.452 ( -1.165 -5.116 0.000) 5.247 1.497 ( 0.569 -3.347 0.000) 3.395 1.584 ( 1.011 2.094 0.000) 2.325 1.737 ( 1.278 -0.913 0.000) 1.570 1.793 ( 0.432 1.331 0.000) 1.399 2.212 ( 2.091 0.222 0.000) 2.102 2.308 ( 2.032 4.947 0.000) 5.348 2.416 ( 2.013 -2.036 0.000) 2.863 2.449 ( 1.847 3.668 0.000) 4.107 2.560 ( 0.945 0.556 0.000) 1.096 2.654 ( 0.161 -0.520 0.000) 0.544 2.946 ( 2.323 3.565 0.000) 4.255 3.012 ( 1.698 3.994 0.000) 4.340 3.644 ( 3.367 3.339 0.000) 4.742 3.720 ( 3.764 -1.700 0.000) 4.130 3.839 ( 5.331 2.340 0.000) 5.822 3.892 ( 5.564 0.615 0.000) 5.598 3.932 ( 0.823 1.584 0.000) 1.785 4.007 ( 0.930 1.683 0.000) 1.923 4.260 ( 1.854 5.797 0.000) 6.086 4.411 ( 3.193 5.361 0.000) 6.239 4.877 ( -5.024 -2.085 0.000) 5.440 4.901 ( -4.943 -3.777 0.000) 6.221 5.267 ( -0.077 1.404 0.000) 1.406 5.327 ( 2.851 -0.125 0.000) 2.854 5.525 ( 1.947 -1.411 0.000) 2.404 5.744 ( 4.493 -0.394 0.000) 4.510 5.754 ( 0.772 -1.511 0.000) 1.696 5.848 ( 3.390 1.324 0.000) 3.640 6.017 ( -5.046 -4.913 0.000) 7.043 6.124 ( -5.523 -0.187 0.000) 5.526 6.135 ( -5.169 -3.874 0.000) 6.460 6.158 ( -6.194 0.279 0.000) 6.200 7.479 ( 0.708 -0.511 0.000) 0.873 7.565 ( 0.275 -0.310 0.000) 0.414 7.669 ( 1.027 -0.748 0.000) 1.271 7.690 ( 0.038 0.359 0.000) 0.361 7.706 ( -0.547 -0.065 0.000) 0.551 7.801 ( 0.051 0.253 0.000) 0.259 7.809 ( 0.433 -1.140 0.000) 1.219 7.870 ( -0.569 -0.178 0.000) 0.596 9.151 ( -0.195 0.563 0.000) 0.595 9.186 ( 0.866 0.593 0.000) 1.049 9.249 ( -0.599 0.959 0.000) 1.131 9.271 ( 0.874 0.124 0.000) 0.883 9.674 ( 0.420 -0.828 0.000) 0.928 9.763 ( -0.623 -0.378 0.000) 0.729 9.802 ( 0.098 2.021 0.000) 2.024 9.867 ( 0.620 0.544 0.000) 0.824 10.856 ( 0.433 -0.375 0.000) 0.573 10.918 ( 0.435 0.515 0.000) 0.674 11.020 ( 0.294 -0.392 0.000) 0.490 11.057 ( 0.256 0.040 0.000) 0.259 ======================= Grid point 30 (20/42) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.000 3.715 0.000) 3.715 0.796 ( -0.000 -0.379 0.000) 0.379 0.811 ( 0.000 5.653 0.000) 5.653 0.824 ( 0.000 5.588 0.000) 5.588 0.841 ( 0.000 1.915 0.000) 1.915 0.853 ( 0.000 1.214 0.000) 1.214 0.876 ( 0.000 1.594 0.000) 1.594 0.914 ( 0.000 1.020 0.000) 1.020 0.923 ( 0.000 2.855 0.000) 2.855 0.943 ( 0.000 0.422 0.000) 0.422 1.023 ( 0.000 1.284 0.000) 1.284 1.036 ( -0.000 -0.451 0.000) 0.451 1.057 ( 0.000 3.641 0.000) 3.641 1.135 ( -0.000 -0.565 0.000) 0.565 1.190 ( 0.000 1.380 0.000) 1.380 1.228 ( -0.000 -1.593 0.000) 1.593 1.272 ( 0.000 2.417 0.000) 2.417 1.297 ( 0.000 3.018 0.000) 3.018 1.302 ( -0.000 -8.398 0.000) 8.398 1.464 ( 0.000 1.656 0.000) 1.656 1.549 ( 0.000 1.509 0.000) 1.509 1.554 ( -0.000 -1.032 0.000) 1.032 1.758 ( -0.000 -0.765 0.000) 0.765 1.780 ( 0.000 0.606 0.000) 0.606 2.227 ( 0.000 0.148 0.000) 0.148 2.257 ( 0.000 4.323 0.000) 4.323 2.391 ( 0.000 6.475 0.000) 6.475 2.447 ( -0.000 -0.019 0.000) 0.019 2.551 ( 0.000 1.312 0.000) 1.312 2.660 ( -0.000 -0.088 0.000) 0.088 2.887 ( 0.000 7.158 0.000) 7.158 2.939 ( 0.000 7.973 0.000) 7.973 3.609 ( 0.000 5.351 0.000) 5.351 3.763 ( -0.000 -0.579 0.000) 0.579 3.832 ( 0.000 4.330 0.000) 4.330 3.902 ( 0.000 3.280 0.000) 3.280 3.917 ( 0.000 2.330 0.000) 2.330 3.982 ( 0.000 3.257 0.000) 3.257 4.151 ( 0.000 11.278 0.000) 11.278 4.318 ( 0.000 10.946 0.000) 10.946 4.890 ( -0.000 -4.997 0.000) 4.997 4.941 ( -0.000 -7.214 0.000) 7.214 5.238 ( 0.000 2.350 0.000) 2.350 5.338 ( 0.000 1.424 0.000) 1.424 5.570 ( -0.000 -2.599 0.000) 2.599 5.793 ( -0.000 -1.171 0.000) 1.171 5.806 ( -0.000 -3.839 0.000) 3.839 5.879 ( 0.000 0.132 0.000) 0.132 6.062 ( -0.000 -8.251 0.000) 8.251 6.082 ( -0.000 -0.244 0.000) 0.244 6.100 ( 0.000 0.714 0.000) 0.714 6.168 ( -0.000 -7.045 0.000) 7.045 7.494 ( -0.000 -0.766 0.000) 0.766 7.572 ( -0.000 -0.466 0.000) 0.466 7.679 ( 0.000 1.009 0.000) 1.009 7.696 ( 0.000 0.530 0.000) 0.530 7.703 ( -0.000 -2.096 0.000) 2.096 7.798 ( 0.000 0.432 0.000) 0.432 7.838 ( -0.000 -2.533 0.000) 2.533 7.871 ( -0.000 -0.449 0.000) 0.449 9.137 ( 0.000 1.214 0.000) 1.214 9.179 ( 0.000 1.292 0.000) 1.292 9.228 ( 0.000 1.303 0.000) 1.303 9.270 ( 0.000 0.828 0.000) 0.828 9.692 ( -0.000 -1.393 0.000) 1.393 9.762 ( 0.000 3.838 0.000) 3.838 9.770 ( -0.000 -1.137 0.000) 1.137 9.863 ( 0.000 0.821 0.000) 0.821 10.867 ( -0.000 -0.662 0.000) 0.662 10.911 ( 0.000 0.997 0.000) 0.997 11.030 ( -0.000 -0.747 0.000) 0.747 11.058 ( 0.000 0.114 0.000) 0.114 ======================= Grid point 38 (21/42) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -0.000 -0.000 0.000) 0.000 0.830 ( -0.000 -0.000 0.000) 0.000 0.863 ( -0.000 -0.000 0.000) 0.000 0.871 ( -0.000 -0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.890 ( -0.000 -0.000 0.000) 0.000 0.900 ( -0.000 -0.000 0.000) 0.000 0.930 ( -0.000 -0.000 0.000) 0.000 0.963 ( -0.000 -0.000 0.000) 0.000 1.028 ( -0.000 -0.000 0.000) 0.000 1.041 ( -0.000 -0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.086 ( -0.000 -0.000 0.000) 0.000 1.094 ( -0.000 -0.000 0.000) 0.000 1.129 ( -0.000 -0.000 0.000) 0.000 1.236 ( -0.000 -0.000 0.000) 0.000 1.292 ( -0.000 -0.000 0.000) 0.000 1.309 ( -0.000 -0.000 0.000) 0.000 1.339 ( -0.000 -0.000 0.000) 0.000 1.391 ( -0.000 -0.000 0.000) 0.000 1.468 ( -0.000 -0.000 0.000) 0.000 1.609 ( -0.000 -0.000 0.000) 0.000 1.741 ( -0.000 -0.000 0.000) 0.000 1.806 ( -0.000 -0.000 0.000) 0.000 2.230 ( -0.000 -0.000 0.000) 0.000 2.382 ( -0.000 -0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.489 ( -0.000 -0.000 0.000) 0.000 2.574 ( -0.000 -0.000 0.000) 0.000 2.653 ( -0.000 -0.000 0.000) 0.000 2.991 ( -0.000 -0.000 0.000) 0.000 3.056 ( -0.000 -0.000 0.000) 0.000 3.702 ( -0.000 -0.000 0.000) 0.000 3.737 ( -0.000 -0.000 0.000) 0.000 3.902 ( -0.000 -0.000 0.000) 0.000 3.938 ( -0.000 -0.000 0.000) 0.000 3.951 ( -0.000 -0.000 0.000) 0.000 4.023 ( -0.000 -0.000 0.000) 0.000 4.319 ( -0.000 -0.000 0.000) 0.000 4.476 ( -0.000 -0.000 0.000) 0.000 4.821 ( -0.000 -0.000 0.000) 0.000 4.836 ( -0.000 -0.000 0.000) 0.000 5.280 ( -0.000 -0.000 0.000) 0.000 5.354 ( -0.000 -0.000 0.000) 0.000 5.529 ( -0.000 -0.000 0.000) 0.000 5.743 ( -0.000 -0.000 0.000) 0.000 5.776 ( -0.000 -0.000 0.000) 0.000 5.885 ( -0.000 -0.000 0.000) 0.000 5.938 ( -0.000 -0.000 0.000) 0.000 6.063 ( -0.000 -0.000 0.000) 0.000 6.079 ( -0.000 -0.000 0.000) 0.000 6.113 ( -0.000 -0.000 0.000) 0.000 7.481 ( -0.000 -0.000 0.000) 0.000 7.565 ( -0.000 -0.000 0.000) 0.000 7.669 ( -0.000 -0.000 0.000) 0.000 7.695 ( -0.000 -0.000 0.000) 0.000 7.701 ( -0.000 -0.000 0.000) 0.000 7.803 ( -0.000 -0.000 0.000) 0.000 7.805 ( -0.000 -0.000 0.000) 0.000 7.864 ( -0.000 -0.000 0.000) 0.000 9.154 ( -0.000 -0.000 0.000) 0.000 9.197 ( -0.000 -0.000 0.000) 0.000 9.248 ( -0.000 -0.000 0.000) 0.000 9.283 ( -0.000 -0.000 0.000) 0.000 9.671 ( -0.000 -0.000 0.000) 0.000 9.755 ( -0.000 -0.000 0.000) 0.000 9.818 ( -0.000 -0.000 0.000) 0.000 9.875 ( -0.000 -0.000 0.000) 0.000 10.857 ( -0.000 -0.000 0.000) 0.000 10.925 ( -0.000 -0.000 0.000) 0.000 11.020 ( -0.000 -0.000 0.000) 0.000 11.059 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 67 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 0.000 0.000 12.204) 12.204 0.311 ( 0.000 0.000 13.565) 13.565 0.436 ( 0.000 0.000 15.219) 15.219 0.488 ( 0.000 0.000 -7.716) 7.716 0.593 ( 0.000 0.000 -2.692) 2.692 0.742 ( 0.000 0.000 1.211) 1.211 0.765 ( 0.000 0.000 -0.898) 0.898 0.782 ( 0.000 0.000 0.589) 0.589 0.791 ( 0.000 0.000 -0.125) 0.125 0.851 ( 0.000 0.000 2.081) 2.081 0.872 ( 0.000 0.000 0.347) 0.347 0.874 ( 0.000 0.000 -12.744) 12.744 0.876 ( 0.000 0.000 -0.112) 0.112 0.911 ( 0.000 0.000 -6.597) 6.597 0.970 ( 0.000 0.000 1.505) 1.505 0.997 ( 0.000 0.000 -0.976) 0.976 1.290 ( 0.000 0.000 0.838) 0.838 1.313 ( 0.000 0.000 -1.126) 1.126 1.372 ( 0.000 0.000 4.501) 4.501 1.413 ( 0.000 0.000 -0.830) 0.830 1.424 ( 0.000 0.000 3.142) 3.142 1.501 ( 0.000 0.000 -3.011) 3.011 1.732 ( 0.000 0.000 0.265) 0.265 1.738 ( 0.000 0.000 -0.238) 0.238 2.190 ( 0.000 0.000 2.181) 2.181 2.190 ( 0.000 0.000 1.932) 1.932 2.233 ( 0.000 0.000 -1.775) 1.775 2.245 ( 0.000 0.000 -2.640) 2.640 2.351 ( 0.000 0.000 0.836) 0.836 2.371 ( 0.000 0.000 -0.946) 0.946 2.446 ( 0.000 0.000 3.889) 3.889 2.529 ( 0.000 0.000 -3.289) 3.289 2.880 ( 0.000 0.000 4.020) 4.020 2.970 ( 0.000 0.000 -3.887) 3.887 3.276 ( 0.000 0.000 0.808) 0.808 3.291 ( 0.000 0.000 -0.543) 0.543 3.444 ( 0.000 0.000 0.493) 0.493 3.453 ( 0.000 0.000 -0.340) 0.340 3.585 ( 0.000 0.000 0.848) 0.848 3.606 ( 0.000 0.000 -1.043) 1.043 5.108 ( 0.000 0.000 2.160) 2.160 5.167 ( 0.000 0.000 -3.183) 3.183 5.429 ( 0.000 0.000 2.935) 2.935 5.474 ( 0.000 0.000 -1.154) 1.154 5.732 ( 0.000 0.000 -0.269) 0.269 5.736 ( 0.000 0.000 -0.654) 0.654 6.077 ( 0.000 0.000 0.201) 0.201 6.078 ( 0.000 0.000 0.054) 0.054 6.101 ( 0.000 0.000 0.089) 0.089 6.103 ( 0.000 0.000 -0.141) 0.141 6.762 ( 0.000 0.000 0.167) 0.167 6.764 ( 0.000 0.000 -0.034) 0.034 7.519 ( 0.000 0.000 0.250) 0.250 7.533 ( 0.000 0.000 -0.968) 0.968 7.596 ( 0.000 0.000 0.410) 0.410 7.597 ( 0.000 0.000 0.200) 0.200 7.655 ( 0.000 0.000 1.763) 1.763 7.697 ( 0.000 0.000 -1.920) 1.920 8.130 ( 0.000 0.000 0.791) 0.791 8.147 ( 0.000 0.000 -0.691) 0.691 9.016 ( 0.000 0.000 1.507) 1.507 9.057 ( 0.000 0.000 -2.355) 2.355 9.170 ( 0.000 0.000 1.850) 1.850 9.200 ( 0.000 0.000 -1.000) 1.000 9.281 ( 0.000 0.000 0.740) 0.740 9.299 ( 0.000 0.000 -0.915) 0.915 9.821 ( 0.000 0.000 2.428) 2.428 9.875 ( 0.000 0.000 -2.316) 2.316 10.938 ( 0.000 0.000 1.337) 1.337 10.969 ( 0.000 0.000 -1.360) 1.360 11.102 ( 0.000 0.000 0.452) 0.452 11.111 ( 0.000 0.000 -0.354) 0.354 ======================= Grid point 68 (23/42) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 6.429 -1.758 7.308) 9.891 0.409 ( 5.734 -6.087 6.617) 10.663 0.519 ( 3.315 0.742 -8.529) 9.181 0.560 ( 3.545 -3.881 -4.696) 7.049 0.691 ( 6.339 -8.311 8.388) 13.402 0.739 ( 0.635 -0.597 0.888) 1.244 0.782 ( 2.078 -0.519 1.156) 2.434 0.802 ( 1.191 -1.570 0.941) 2.184 0.821 ( 1.208 -1.355 -1.124) 2.135 0.846 ( 2.037 -0.331 0.935) 2.266 0.874 ( -0.431 -2.621 1.281) 2.949 0.897 ( -0.194 -1.872 0.987) 2.125 0.929 ( 2.543 -0.756 -0.703) 2.745 0.948 ( 1.668 0.871 1.030) 2.145 0.981 ( 0.587 0.994 -1.985) 2.296 1.043 ( 4.552 -9.780 -10.903) 15.338 1.280 ( 0.087 1.476 0.818) 1.690 1.301 ( -0.178 1.307 -0.857) 1.573 1.363 ( -1.285 1.545 3.238) 3.811 1.403 ( -0.898 -0.016 -0.496) 1.026 1.415 ( -1.969 -0.986 2.391) 3.251 1.442 ( -2.725 -0.800 0.117) 2.842 1.728 ( -1.523 -1.607 0.983) 2.423 1.749 ( -1.372 -3.061 -0.857) 3.463 2.160 ( -1.566 2.851 0.422) 3.280 2.204 ( -0.977 1.650 -3.060) 3.611 2.241 ( -1.373 -3.033 2.176) 3.977 2.280 ( -1.370 -2.653 -1.534) 3.357 2.357 ( 4.901 -0.480 1.317) 5.098 2.392 ( 7.969 3.031 -2.101) 8.781 2.517 ( 6.848 1.949 3.334) 7.862 2.582 ( 4.932 0.101 -2.600) 5.576 3.076 ( 2.640 -9.923 0.499) 10.281 3.161 ( -1.860 -20.818 -8.976) 22.747 3.314 ( 0.424 -4.423 1.293) 4.628 3.341 ( 0.161 -6.452 -1.041) 6.538 3.509 ( 3.776 -4.032 0.745) 5.575 3.524 ( 4.561 -5.108 -0.588) 6.873 3.657 ( 6.295 -2.415 1.484) 6.904 3.714 ( 8.366 -2.392 -4.745) 9.911 5.123 ( 1.601 -0.964 2.767) 3.339 5.188 ( 1.112 -0.998 -3.177) 3.511 5.373 ( -6.447 1.031 1.994) 6.827 5.425 ( -4.494 -1.178 -3.589) 5.870 5.701 ( -0.037 3.018 0.957) 3.167 5.728 ( -0.819 1.064 -1.386) 1.930 5.928 ( -8.332 1.371 4.885) 9.755 5.992 ( -7.701 1.412 -1.600) 7.992 6.174 ( 6.956 0.745 2.456) 7.414 6.266 ( 11.105 3.585 -6.975) 13.595 6.731 ( 0.106 4.616 0.637) 4.661 6.741 ( 0.529 4.036 -0.348) 4.086 7.529 ( 0.765 -0.113 0.395) 0.868 7.541 ( -0.172 -0.499 -0.517) 0.739 7.596 ( -0.736 -0.743 0.289) 1.085 7.599 ( 0.106 -0.394 0.030) 0.409 7.684 ( -0.295 -3.121 0.447) 3.167 7.709 ( -0.205 -1.969 -1.528) 2.500 7.999 ( -5.564 3.318 7.290) 9.753 8.092 ( -3.450 2.658 -2.381) 4.963 9.030 ( 0.887 -0.929 1.475) 1.956 9.072 ( 0.954 -0.648 -2.485) 2.739 9.188 ( 1.724 -0.110 2.791) 3.282 9.238 ( 2.457 1.636 -1.753) 3.433 9.387 ( 4.848 -5.614 2.463) 7.815 9.523 ( 9.810 -8.802 -12.929) 18.463 9.815 ( -0.118 0.643 2.074) 2.175 9.862 ( -0.759 0.859 -2.034) 2.335 10.914 ( -0.888 2.075 2.557) 3.410 10.947 ( -1.880 1.029 -0.360) 2.173 11.038 ( -2.917 0.245 3.853) 4.839 11.090 ( -1.689 0.622 -1.255) 2.195 ======================= Grid point 69 (24/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 7.651 -4.901 0.045) 9.086 0.547 ( 5.597 -2.573 -1.202) 6.277 0.605 ( 2.967 -5.307 -2.380) 6.529 0.656 ( 1.313 -4.630 -3.763) 6.109 0.761 ( 0.507 -1.637 1.323) 2.165 0.783 ( -0.038 -1.145 -0.951) 1.489 0.834 ( 1.024 -0.233 0.785) 1.311 0.842 ( 2.469 0.476 2.135) 3.298 0.847 ( 0.650 -1.486 -0.644) 1.745 0.887 ( 1.527 -0.112 -1.141) 1.909 0.923 ( 2.780 0.015 0.765) 2.884 0.951 ( 2.723 0.914 -1.747) 3.362 0.988 ( 2.385 -1.871 2.074) 3.672 1.002 ( 1.549 -2.386 0.877) 2.977 1.091 ( 8.337 -9.274 6.853) 14.230 1.241 ( 3.597 -4.841 -4.985) 7.825 1.266 ( 0.476 0.957 0.627) 1.239 1.276 ( -0.051 1.225 0.023) 1.226 1.314 ( 0.629 1.593 2.267) 2.841 1.386 ( -0.716 0.189 -1.824) 1.969 1.399 ( -3.170 -2.629 1.218) 4.295 1.439 ( -1.444 -3.507 -2.442) 4.511 1.742 ( -1.026 -3.297 2.042) 4.011 1.777 ( -1.180 -3.276 -1.150) 3.667 2.093 ( -0.356 3.189 2.632) 4.150 2.175 ( -0.086 1.452 -4.464) 4.695 2.234 ( -2.563 -1.143 2.285) 3.619 2.274 ( -1.830 -0.767 -1.006) 2.225 2.471 ( 3.673 -4.114 0.938) 5.594 2.501 ( 5.608 -2.130 -1.818) 6.268 2.602 ( 5.855 -0.000 3.014) 6.585 2.660 ( 4.949 -0.217 -2.342) 5.480 3.258 ( 3.519 -8.656 2.579) 9.694 3.345 ( -0.702 -10.989 -5.264) 12.205 3.405 ( 0.592 -7.180 1.925) 7.457 3.446 ( -0.603 -8.211 -1.479) 8.365 3.652 ( 5.293 -5.782 1.768) 8.036 3.692 ( 5.628 -6.423 -1.934) 8.757 3.803 ( 6.960 -2.481 1.901) 7.630 3.852 ( 5.769 -1.391 -2.676) 6.510 5.177 ( 3.000 -1.258 1.355) 3.524 5.210 ( 0.178 0.026 -1.520) 1.530 5.295 ( -0.380 0.892 2.245) 2.445 5.364 ( -2.487 1.335 -4.290) 5.135 5.651 ( -0.778 3.492 1.198) 3.773 5.681 ( -2.005 2.695 -1.364) 3.625 5.765 ( -10.349 1.278 3.465) 10.988 5.819 ( -11.088 1.725 -1.582) 11.333 6.269 ( 5.991 0.235 2.520) 6.504 6.348 ( 6.236 2.645 -4.855) 8.334 6.645 ( -0.793 6.523 1.596) 6.762 6.673 ( -0.133 5.965 -1.020) 6.053 7.536 ( -0.468 -0.290 0.341) 0.648 7.538 ( -0.933 -0.677 0.251) 1.180 7.597 ( -0.726 -1.150 0.423) 1.424 7.610 ( 0.835 0.100 -0.590) 1.027 7.711 ( -0.637 -2.241 0.929) 2.508 7.739 ( -0.125 -2.304 -1.880) 2.976 7.912 ( -2.346 1.607 5.273) 5.991 8.001 ( -3.051 2.871 -2.954) 5.126 9.066 ( 1.585 -1.481 1.161) 2.460 9.101 ( 1.053 -1.182 -2.027) 2.572 9.214 ( 1.652 0.338 2.094) 2.689 9.247 ( 0.386 0.248 -1.040) 1.137 9.536 ( 4.383 -4.476 4.555) 7.746 9.684 ( 3.050 -2.018 -9.023) 9.736 9.799 ( -0.154 1.307 1.375) 1.903 9.831 ( -1.110 1.474 -1.351) 2.287 10.878 ( -0.801 0.608 2.954) 3.120 10.909 ( -1.402 0.529 0.043) 1.499 11.020 ( -0.797 -0.647 1.263) 1.627 11.057 ( -1.410 0.386 -1.575) 2.149 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 3.645 -2.149 0.555) 4.268 0.664 ( 2.252 -2.605 -1.993) 3.979 0.715 ( 3.334 -3.964 0.482) 5.202 0.744 ( 2.924 -2.567 -1.610) 4.211 0.793 ( -0.423 -2.949 -0.100) 2.981 0.799 ( -0.405 -1.563 -0.486) 1.686 0.832 ( 1.145 0.649 1.208) 1.786 0.862 ( 1.038 0.375 -0.544) 1.231 0.877 ( 0.058 -1.587 0.742) 1.753 0.900 ( 0.012 0.657 -0.737) 0.988 0.958 ( 1.870 0.704 -0.600) 2.087 0.967 ( 1.293 1.305 -0.978) 2.081 1.034 ( 1.760 -0.512 2.360) 2.988 1.056 ( 0.308 -2.984 0.398) 3.026 1.191 ( -0.369 4.027 2.022) 4.521 1.227 ( 1.007 2.000 0.197) 2.248 1.290 ( 1.551 0.762 -1.296) 2.160 1.299 ( 2.868 1.017 -1.568) 3.423 1.358 ( -2.240 -2.552 1.230) 3.612 1.387 ( -3.635 -3.063 -1.248) 4.915 1.441 ( 4.348 -7.224 4.393) 9.508 1.532 ( 3.112 -5.149 -3.881) 7.160 1.770 ( -0.506 -1.623 1.283) 2.130 1.787 ( -0.855 -0.407 -0.422) 1.037 2.082 ( 0.971 -0.891 3.382) 3.630 2.161 ( 0.887 1.922 -2.504) 3.279 2.206 ( -2.106 -0.662 0.715) 2.320 2.247 ( -1.570 0.868 -1.546) 2.369 2.564 ( 1.028 -3.935 1.141) 4.224 2.589 ( 2.429 -1.104 -0.868) 2.806 2.691 ( 3.641 -1.791 1.379) 4.285 2.728 ( 3.512 0.441 -1.766) 3.956 3.412 ( 3.681 -5.152 1.641) 6.541 3.462 ( 0.635 -5.672 -2.862) 6.385 3.505 ( 0.341 -5.062 1.271) 5.230 3.528 ( -1.440 -5.322 -0.588) 5.544 3.807 ( 3.466 -5.924 1.815) 7.099 3.851 ( 3.571 -5.468 -2.184) 6.886 3.908 ( 3.708 0.007 0.991) 3.838 3.928 ( 3.705 0.755 -0.743) 3.853 5.216 ( 1.936 -0.147 1.292) 2.332 5.241 ( 3.279 -0.657 -0.778) 3.433 5.314 ( 2.210 0.537 0.292) 2.293 5.334 ( 0.828 1.182 -1.578) 2.138 5.577 ( -5.700 1.719 0.672) 5.991 5.581 ( -4.085 2.749 0.436) 4.943 5.614 ( -4.166 2.837 0.589) 5.075 5.639 ( -9.144 0.437 -1.200) 9.232 6.349 ( 3.826 -1.032 1.827) 4.364 6.403 ( 3.578 0.287 -3.108) 4.748 6.544 ( -1.115 5.220 2.236) 5.787 6.584 ( -1.107 5.064 -1.514) 5.400 7.529 ( -1.626 -1.408 0.408) 2.189 7.533 ( 0.052 0.546 0.090) 0.555 7.604 ( -0.480 -1.113 0.341) 1.259 7.617 ( 0.822 0.848 -0.700) 1.373 7.737 ( 0.199 -2.046 1.182) 2.371 7.766 ( 0.224 -1.373 -1.575) 2.101 7.865 ( -1.400 0.886 2.975) 3.405 7.921 ( -2.224 2.714 -2.078) 4.078 9.113 ( 1.728 -1.287 0.622) 2.243 9.132 ( 0.786 -1.098 -1.151) 1.774 9.226 ( 0.998 0.801 1.128) 1.706 9.242 ( -0.893 -0.102 -0.349) 0.964 9.640 ( 2.603 -3.078 2.862) 4.944 9.721 ( 0.514 -0.346 -4.299) 4.343 9.775 ( -0.188 1.718 0.642) 1.843 9.791 ( -1.197 1.535 -0.640) 2.049 10.871 ( -0.169 -0.311 1.588) 1.627 10.888 ( -0.713 0.298 0.115) 0.781 11.021 ( -0.209 -0.483 0.227) 0.572 11.037 ( -0.727 0.240 -1.017) 1.273 ======================= Grid point 71 (26/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 0.626 -0.861 -0.077) 1.068 0.681 ( -0.626 0.861 -0.077) 1.068 0.789 ( -0.461 -0.734 -0.030) 0.868 0.789 ( 0.461 0.734 -0.030) 0.868 0.798 ( -1.566 -0.740 -0.009) 1.732 0.798 ( 1.566 0.740 -0.009) 1.732 0.863 ( 1.191 -0.960 0.082) 1.532 0.863 ( -1.191 0.960 0.082) 1.532 0.895 ( -0.761 -0.635 0.541) 1.129 0.895 ( 0.761 0.635 0.541) 1.129 0.958 ( -0.751 -0.593 -1.289) 1.605 0.958 ( 0.751 0.593 -1.289) 1.605 1.066 ( 0.098 -0.332 2.118) 2.146 1.066 ( -0.098 0.332 2.118) 2.146 1.180 ( 1.133 -2.211 -2.322) 3.400 1.180 ( -1.133 2.211 -2.322) 3.400 1.315 ( -2.721 -1.234 0.543) 3.037 1.315 ( 2.721 1.234 0.543) 3.037 1.359 ( -3.196 -1.318 -0.501) 3.493 1.359 ( 3.196 1.318 -0.501) 3.493 1.575 ( 1.438 -2.524 1.098) 3.106 1.575 ( -1.438 2.524 1.098) 3.106 1.775 ( 0.017 -0.644 -0.241) 0.688 1.775 ( -0.017 0.644 -0.241) 0.688 2.128 ( 0.055 -3.128 2.150) 3.796 2.128 ( -0.055 3.128 2.150) 3.796 2.210 ( -1.439 -2.468 -2.050) 3.517 2.210 ( 1.439 2.468 -2.050) 3.517 2.607 ( -0.930 -2.015 0.531) 2.282 2.607 ( 0.930 2.015 0.531) 2.282 2.744 ( -0.350 -1.772 -0.559) 1.891 2.744 ( 0.350 1.772 -0.559) 1.891 3.497 ( -1.899 0.023 -0.252) 1.916 3.497 ( 1.899 -0.023 -0.252) 1.916 3.546 ( -1.038 -0.387 0.089) 1.111 3.546 ( 1.038 0.387 0.089) 1.111 3.903 ( -0.668 -3.949 1.316) 4.215 3.903 ( 0.668 3.949 1.316) 4.215 3.940 ( -1.879 -3.674 -1.341) 4.339 3.940 ( 1.879 3.674 -1.341) 4.339 5.269 ( 1.760 -1.133 0.351) 2.122 5.269 ( -1.760 1.133 0.351) 2.122 5.321 ( -0.350 -0.298 -0.237) 0.517 5.321 ( 0.350 0.298 -0.237) 0.517 5.523 ( -0.828 -2.916 0.160) 3.035 5.523 ( 0.828 2.916 0.160) 3.035 5.552 ( -2.515 -2.023 -0.317) 3.244 5.552 ( 2.515 2.023 -0.317) 3.244 6.415 ( 1.443 -1.867 0.321) 2.381 6.415 ( -1.443 1.867 0.321) 2.381 6.511 ( 1.516 -1.523 -0.459) 2.197 6.511 ( -1.516 1.523 -0.459) 2.197 7.527 ( -0.892 -1.167 0.201) 1.482 7.527 ( 0.892 1.167 0.201) 1.482 7.612 ( -0.540 -1.142 -0.200) 1.279 7.612 ( 0.540 1.142 -0.200) 1.279 7.768 ( 0.457 -1.181 0.527) 1.372 7.768 ( -0.457 1.181 0.527) 1.372 7.863 ( 0.765 -1.749 -0.339) 1.939 7.863 ( -0.765 1.749 -0.339) 1.939 9.144 ( -0.581 0.054 -0.171) 0.608 9.144 ( 0.581 -0.054 -0.171) 0.608 9.230 ( -1.054 -0.630 0.315) 1.267 9.230 ( 1.054 0.630 0.315) 1.267 9.706 ( 0.958 -1.951 0.146) 2.178 9.706 ( -0.958 1.951 0.146) 2.178 9.763 ( -0.323 -0.278 -0.574) 0.715 9.763 ( 0.323 0.278 -0.574) 0.715 10.877 ( -0.169 -0.452 0.627) 0.791 10.877 ( 0.169 0.452 0.627) 0.791 11.026 ( -0.118 -0.389 -0.391) 0.564 11.026 ( 0.118 0.389 -0.391) 0.564 ======================= Grid point 77 (27/42) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 7.203 0.000 4.840) 8.678 0.487 ( 8.341 0.000 5.888) 10.210 0.557 ( 4.419 0.000 -5.560) 7.103 0.620 ( 4.737 0.000 -3.671) 5.993 0.736 ( -0.574 -0.000 1.293) 1.415 0.743 ( 3.063 0.000 -0.054) 3.063 0.820 ( -0.738 -0.000 0.337) 0.812 0.843 ( 9.560 0.000 5.142) 10.855 0.857 ( 1.763 0.000 -2.013) 2.676 0.863 ( 4.075 0.000 0.573) 4.115 0.871 ( 2.919 0.000 0.183) 2.925 0.932 ( 6.618 0.000 3.801) 7.632 0.965 ( 2.420 0.000 -2.824) 3.719 0.994 ( 3.135 0.000 0.720) 3.217 0.997 ( 2.261 0.000 -1.817) 2.901 1.081 ( 8.401 0.000 -8.298) 11.808 1.282 ( -1.044 -0.000 0.788) 1.308 1.299 ( -0.882 -0.000 -0.377) 0.959 1.354 ( -1.477 -0.000 0.992) 1.779 1.369 ( -2.819 -0.000 -0.411) 2.849 1.377 ( -1.176 -0.000 1.703) 2.069 1.390 ( -2.449 -0.000 0.575) 2.516 1.706 ( -1.065 -0.000 0.041) 1.065 1.713 ( -0.553 -0.000 -0.619) 0.831 2.141 ( -1.822 -0.000 2.932) 3.452 2.196 ( -1.570 -0.000 -1.450) 2.137 2.229 ( -0.927 -0.000 -0.616) 1.113 2.232 ( 0.742 0.000 -1.315) 1.509 2.423 ( 4.425 0.000 3.671) 5.750 2.500 ( 5.318 0.000 -2.459) 5.859 2.674 ( 5.238 0.000 -0.704) 5.285 2.695 ( 3.454 0.000 -3.810) 5.143 3.020 ( 8.700 0.000 3.555) 9.399 3.100 ( 7.980 0.000 -3.507) 8.717 3.298 ( 1.697 0.000 1.065) 2.003 3.318 ( 2.055 0.000 -0.679) 2.164 3.578 ( 7.403 0.000 0.303) 7.409 3.583 ( 7.187 0.000 -0.101) 7.188 3.767 ( 9.357 0.000 1.681) 9.507 3.828 ( 8.124 0.000 -4.201) 9.146 5.155 ( 3.466 0.000 1.645) 3.836 5.200 ( 0.511 0.000 -2.492) 2.543 5.303 ( -1.793 -0.000 2.190) 2.830 5.361 ( -2.327 -0.000 -3.721) 4.389 5.722 ( -2.493 -0.000 0.178) 2.499 5.726 ( -0.402 -0.000 -0.221) 0.459 5.794 ( -9.030 -0.000 3.644) 9.738 5.847 ( -11.760 -0.000 -1.352) 11.837 6.270 ( 4.262 0.000 3.795) 5.707 6.400 ( 3.075 0.000 -8.747) 9.271 6.746 ( -2.602 -0.000 1.158) 2.849 6.763 ( -1.692 -0.000 -0.577) 1.787 7.522 ( -2.008 -0.000 1.254) 2.367 7.537 ( -0.286 -0.000 -0.512) 0.587 7.585 ( 0.561 0.000 1.466) 1.570 7.616 ( 1.890 0.000 -1.325) 2.308 7.659 ( 0.368 0.000 1.482) 1.527 7.693 ( 0.252 0.000 -1.701) 1.719 7.939 ( -3.642 -0.000 6.516) 7.465 8.044 ( -4.334 -0.000 -3.277) 5.434 9.044 ( 1.847 0.000 1.344) 2.284 9.080 ( 0.885 0.000 -1.885) 2.082 9.219 ( 2.085 0.000 1.847) 2.785 9.258 ( -0.874 -0.000 -1.628) 1.848 9.459 ( 8.126 0.000 5.308) 9.706 9.649 ( 8.871 0.000 -13.235) 15.933 9.819 ( 0.051 0.000 1.473) 1.474 9.853 ( -1.096 -0.000 -1.505) 1.861 10.902 ( -3.523 -0.000 3.444) 4.927 10.915 ( -1.287 -0.000 0.533) 1.393 11.005 ( -0.673 -0.000 2.521) 2.610 11.064 ( -1.814 -0.000 -2.096) 2.773 ======================= Grid point 78 (28/42) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 6.549 -3.328 1.145) 7.435 0.602 ( 5.451 -2.694 -0.872) 6.142 0.643 ( 5.710 1.438 -0.471) 5.908 0.690 ( 5.085 1.331 -3.056) 6.080 0.749 ( 1.314 -1.719 1.078) 2.417 0.769 ( 0.678 -0.575 -0.646) 1.099 0.822 ( 0.364 -1.709 0.743) 1.899 0.856 ( 1.392 1.926 -2.217) 3.250 0.914 ( 2.576 1.282 0.596) 2.939 0.921 ( 2.313 -0.803 1.001) 2.645 0.964 ( 3.657 -0.208 1.640) 4.014 1.006 ( 2.475 0.466 -1.160) 2.773 1.019 ( 3.101 1.352 0.223) 3.390 1.047 ( 3.638 0.302 -1.095) 3.811 1.149 ( 12.122 -5.263 4.683) 14.020 1.244 ( 4.951 -3.931 -3.391) 7.174 1.263 ( -1.091 -0.445 0.803) 1.426 1.283 ( -0.708 0.780 -0.207) 1.074 1.317 ( -3.247 -1.444 1.025) 3.698 1.338 ( -2.271 -2.173 -0.679) 3.215 1.346 ( 0.446 1.651 1.429) 2.228 1.401 ( 0.646 -1.741 -2.260) 2.925 1.698 ( -0.553 -1.525 1.334) 2.100 1.727 ( 0.097 -2.170 -1.296) 2.529 2.135 ( -0.147 -0.084 1.396) 1.406 2.154 ( -0.288 1.751 0.174) 1.783 2.241 ( 1.637 1.193 -0.658) 2.130 2.249 ( 0.556 -1.095 -0.966) 1.562 2.489 ( 2.941 -1.196 3.288) 4.571 2.571 ( 3.915 0.487 -3.864) 5.522 2.709 ( 4.054 2.221 1.780) 4.954 2.745 ( 5.015 0.685 -1.442) 5.262 3.235 ( 8.468 -7.102 1.494) 11.152 3.277 ( 8.592 -4.710 -2.076) 10.016 3.368 ( 3.824 -3.429 0.754) 5.192 3.383 ( 2.747 -3.505 -0.553) 4.488 3.701 ( 7.053 -1.465 1.052) 7.280 3.723 ( 6.832 -2.928 -0.884) 7.486 3.914 ( 8.945 0.090 1.263) 9.034 3.951 ( 7.760 0.433 -1.987) 8.023 5.196 ( -0.563 -0.761 0.782) 1.228 5.218 ( 3.397 -0.697 -1.035) 3.619 5.326 ( 3.569 0.309 0.197) 3.588 5.343 ( -0.006 -0.096 -1.735) 1.737 5.579 ( -12.717 -0.057 2.503) 12.961 5.625 ( -12.850 0.125 -1.864) 12.985 5.716 ( -0.332 3.424 0.716) 3.514 5.726 ( -0.492 2.928 -0.195) 2.975 6.312 ( 0.565 -1.235 3.124) 3.406 6.407 ( -0.782 0.049 -5.679) 5.733 6.662 ( -5.253 2.626 1.841) 6.155 6.693 ( -4.823 2.296 -1.100) 5.454 7.494 ( -1.820 -0.650 1.781) 2.629 7.527 ( -0.998 -0.492 -1.397) 1.786 7.602 ( 1.650 0.478 2.090) 2.705 7.642 ( 2.104 0.708 -1.570) 2.719 7.680 ( 0.392 -1.562 1.360) 2.108 7.714 ( 0.717 -1.530 -1.869) 2.520 7.893 ( -2.021 0.667 4.422) 4.908 7.975 ( -3.409 1.037 -2.993) 4.654 9.084 ( 2.597 -0.634 0.750) 2.776 9.102 ( 1.224 -0.791 -0.848) 1.686 9.241 ( -0.868 0.065 0.074) 0.874 9.246 ( 1.172 0.288 -0.316) 1.247 9.576 ( 5.212 -1.266 5.586) 7.744 9.730 ( 2.703 0.637 -8.212) 8.669 9.816 ( 0.306 0.940 0.630) 1.172 9.831 ( -0.964 0.932 -0.691) 1.509 10.863 ( -1.298 -0.128 2.925) 3.203 10.895 ( -0.990 0.165 -0.349) 1.062 11.006 ( 0.066 -0.422 1.196) 1.270 11.043 ( -0.797 0.110 -1.790) 1.962 ======================= Grid point 79 (29/42) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 3.669 -0.627 0.031) 3.723 0.696 ( 3.234 0.576 -1.563) 3.638 0.731 ( 4.284 -2.063 -0.280) 4.763 0.746 ( 3.228 -2.669 -1.103) 4.331 0.787 ( 1.018 -1.008 0.421) 1.493 0.808 ( 2.772 0.475 -1.243) 3.075 0.854 ( 0.753 -0.685 0.412) 1.098 0.865 ( 2.421 0.136 -0.263) 2.439 0.912 ( 0.888 2.198 0.162) 2.376 0.926 ( 0.490 2.604 -0.839) 2.779 0.997 ( 1.145 1.850 0.737) 2.297 1.010 ( 0.529 1.642 -0.368) 1.764 1.055 ( 2.892 0.180 1.881) 3.454 1.083 ( 2.655 1.476 -0.213) 3.045 1.227 ( -1.757 3.485 2.106) 4.435 1.252 ( -0.753 0.588 0.078) 0.959 1.264 ( -2.947 -1.418 0.692) 3.343 1.283 ( -2.667 -2.139 -1.077) 3.585 1.345 ( 2.419 -0.867 1.368) 2.911 1.377 ( 3.401 -1.325 -0.325) 3.664 1.417 ( 5.743 -4.513 1.653) 7.489 1.493 ( 2.812 -6.171 -4.427) 8.099 1.732 ( -0.041 -2.952 1.610) 3.363 1.757 ( -0.325 -1.721 -0.756) 1.908 2.123 ( 2.175 2.625 1.863) 3.885 2.155 ( -0.141 -1.115 -0.223) 1.145 2.241 ( 2.486 3.630 0.054) 4.400 2.268 ( 1.835 0.974 -1.719) 2.697 2.544 ( 1.302 -1.927 2.808) 3.646 2.615 ( 1.950 -0.653 -3.622) 4.165 2.751 ( 3.829 1.736 2.841) 5.074 2.801 ( 3.983 1.806 -1.833) 4.741 3.437 ( 6.734 -3.649 0.318) 7.666 3.453 ( 6.957 -2.584 -1.117) 7.505 3.479 ( 3.616 -3.513 0.907) 5.122 3.494 ( 5.604 -3.385 -0.343) 6.556 3.816 ( 4.483 -1.692 1.387) 4.989 3.847 ( 3.910 -2.277 -1.300) 4.707 4.013 ( 6.147 3.041 1.193) 6.961 4.043 ( 6.952 3.049 -1.385) 7.716 5.221 ( 1.371 -1.869 1.496) 2.759 5.264 ( 0.612 -1.004 -2.430) 2.699 5.331 ( -5.338 0.991 0.634) 5.466 5.340 ( -3.436 0.799 -0.051) 3.528 5.436 ( -3.273 -2.368 1.787) 4.418 5.475 ( -3.503 -1.830 -1.635) 4.278 5.666 ( 1.356 4.776 0.125) 4.966 5.669 ( 0.813 4.921 -0.120) 4.989 6.333 ( -1.766 -3.355 2.161) 4.363 6.395 ( -2.573 -2.177 -3.586) 4.921 6.533 ( -6.661 2.022 2.079) 7.265 6.569 ( -7.005 1.917 -1.339) 7.385 7.488 ( -0.782 -1.219 1.622) 2.174 7.526 ( -0.276 -0.830 -1.965) 2.151 7.618 ( 1.694 1.057 2.111) 2.905 7.656 ( 1.501 1.483 -1.364) 2.513 7.714 ( 0.682 -2.110 1.345) 2.593 7.749 ( 0.685 -1.720 -1.913) 2.662 7.857 ( -1.211 0.761 3.043) 3.362 7.914 ( -2.293 1.393 -2.143) 3.433 9.131 ( 1.555 -0.633 -0.035) 1.679 9.134 ( 1.699 -0.603 -0.216) 1.815 9.223 ( -1.081 0.012 1.348) 1.728 9.253 ( 0.675 0.774 -1.240) 1.610 9.654 ( 2.782 -1.378 3.520) 4.693 9.742 ( 0.875 0.888 -4.163) 4.346 9.796 ( -0.902 1.953 0.150) 2.156 9.801 ( 0.251 1.805 -0.244) 1.839 10.859 ( -0.244 -0.667 1.675) 1.820 10.884 ( -0.223 0.082 -0.548) 0.598 11.014 ( 0.288 -0.372 0.635) 0.790 11.035 ( 0.031 0.196 -1.100) 1.118 ======================= Grid point 80 (30/42) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 1.621 1.436 0.047) 2.166 0.716 ( 1.599 2.353 -0.966) 3.004 0.774 ( 0.456 0.259 0.362) 0.637 0.785 ( -0.419 0.888 -0.171) 0.997 0.816 ( 0.749 1.253 1.324) 1.971 0.845 ( 2.823 -0.637 -0.671) 2.971 0.871 ( 0.276 0.010 0.379) 0.469 0.881 ( -0.642 1.451 0.656) 1.717 0.895 ( 0.238 0.326 -0.587) 0.712 0.902 ( 1.146 2.204 -1.894) 3.124 0.977 ( 0.742 1.880 0.547) 2.094 0.992 ( 0.293 1.854 -0.857) 2.063 1.078 ( 1.114 1.744 3.102) 3.729 1.092 ( 1.620 1.429 1.250) 2.496 1.171 ( -0.710 0.264 -0.945) 1.211 1.203 ( -1.131 3.726 -3.258) 5.078 1.243 ( -2.304 -1.642 0.561) 2.884 1.263 ( -3.034 -1.741 -1.076) 3.660 1.402 ( 3.584 -0.350 2.231) 4.236 1.443 ( 4.317 0.239 -1.488) 4.573 1.539 ( 0.665 -3.865 1.543) 4.214 1.561 ( -1.681 -0.346 -0.399) 1.762 1.754 ( -0.556 -1.348 0.417) 1.517 1.765 ( -0.504 -1.101 -0.529) 1.321 2.132 ( 1.957 1.319 1.763) 2.945 2.172 ( 0.546 0.031 -1.512) 1.608 2.218 ( 2.802 4.406 2.725) 5.889 2.284 ( 3.344 2.329 -2.851) 4.973 2.578 ( 0.058 -1.215 2.620) 2.889 2.642 ( 0.605 -0.005 -3.216) 3.273 2.756 ( 1.250 3.541 2.335) 4.422 2.799 ( 1.087 4.554 -1.662) 4.968 3.503 ( 1.353 1.244 1.503) 2.374 3.548 ( 3.489 0.793 -2.519) 4.376 3.591 ( 6.449 0.815 1.205) 6.611 3.613 ( 6.458 0.712 -0.523) 6.518 3.873 ( 0.797 -0.376 0.865) 1.235 3.894 ( 0.086 -0.003 -1.017) 1.021 4.012 ( 2.683 6.861 2.193) 7.686 4.060 ( 3.607 6.837 -1.988) 7.981 5.192 ( -7.844 -1.537 1.666) 8.165 5.232 ( -6.195 -1.778 -1.907) 6.721 5.278 ( -1.281 -2.117 0.661) 2.561 5.293 ( -0.741 -0.984 -0.628) 1.383 5.492 ( 3.882 -2.140 1.908) 4.825 5.532 ( 5.038 -1.142 -1.710) 5.442 5.641 ( 4.827 3.291 0.957) 5.921 5.663 ( 5.031 2.184 -0.983) 5.572 6.352 ( -3.492 -4.468 0.690) 5.712 6.361 ( -6.115 -0.745 -0.006) 6.160 6.441 ( -7.430 -0.993 -0.268) 7.501 6.446 ( -4.668 -3.783 -0.704) 6.049 7.501 ( 0.124 -1.287 1.462) 1.952 7.539 ( 0.467 -0.746 -2.086) 2.264 7.625 ( 1.464 1.391 1.653) 2.610 7.651 ( 1.113 1.838 -0.843) 2.308 7.752 ( 0.327 -1.926 0.897) 2.149 7.770 ( -0.112 -0.170 -0.647) 0.678 7.852 ( 0.703 -1.350 0.842) 1.739 7.873 ( -0.588 1.007 -0.923) 1.487 9.143 ( -0.064 0.602 0.207) 0.640 9.153 ( 0.020 0.333 -0.798) 0.865 9.214 ( 0.081 0.044 1.934) 1.936 9.250 ( 0.383 0.535 -1.344) 1.496 9.706 ( 1.379 -1.122 1.500) 2.326 9.734 ( 0.280 2.308 0.056) 2.326 9.759 ( -0.369 0.600 -0.588) 0.917 9.781 ( 0.487 1.630 -1.430) 2.222 10.867 ( -0.014 -0.596 0.931) 1.106 10.884 ( 0.378 0.022 -0.256) 0.457 11.024 ( 0.350 -0.196 0.306) 0.504 11.037 ( 0.654 0.224 -0.609) 0.921 ======================= Grid point 81 (31/42) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -1.859 6.778 2.199) 7.365 0.691 ( -0.432 3.585 -0.807) 3.700 0.737 ( -0.525 3.744 0.190) 3.785 0.755 ( 0.066 2.153 -1.673) 2.728 0.808 ( -0.753 0.391 2.075) 2.241 0.835 ( -0.362 2.652 0.254) 2.688 0.847 ( -0.637 1.987 0.328) 2.112 0.870 ( 1.222 2.033 -1.812) 2.985 0.887 ( -0.880 -0.543 0.895) 1.368 0.909 ( 0.643 0.638 -1.735) 1.957 0.923 ( -2.922 2.927 -0.065) 4.136 0.961 ( -0.999 2.583 -2.361) 3.639 1.054 ( 0.561 3.073 3.705) 4.846 1.106 ( 1.461 1.837 0.218) 2.357 1.149 ( -0.382 0.357 -0.179) 0.553 1.186 ( -0.269 -2.336 -0.207) 2.360 1.236 ( -1.911 -1.531 -0.858) 2.594 1.256 ( -0.438 -1.937 -2.648) 3.310 1.432 ( -1.056 5.624 2.954) 6.440 1.463 ( -1.471 2.880 3.483) 4.753 1.485 ( 2.938 2.977 -1.799) 4.553 1.530 ( -2.895 1.251 -2.074) 3.774 1.774 ( 0.198 -2.327 0.771) 2.460 1.788 ( 0.721 -1.388 -0.023) 1.565 2.126 ( 1.129 4.429 0.526) 4.600 2.147 ( 0.355 1.245 -1.043) 1.663 2.244 ( 3.170 0.065 2.691) 4.159 2.306 ( 3.554 2.233 -2.545) 4.909 2.573 ( -1.308 0.713 2.188) 2.647 2.621 ( -0.389 3.855 -1.933) 4.330 2.693 ( -2.239 3.942 0.303) 4.544 2.705 ( -2.438 7.088 -0.662) 7.525 3.462 ( -0.164 5.680 3.174) 6.509 3.548 ( 1.954 4.797 -4.406) 6.800 3.627 ( 4.946 6.638 1.376) 8.391 3.658 ( 5.025 5.531 -0.885) 7.525 3.841 ( -2.721 2.985 0.172) 4.043 3.849 ( -2.328 4.906 -0.720) 5.478 3.921 ( -1.025 6.709 2.088) 7.101 3.961 ( -1.243 9.537 -1.465) 9.729 5.146 ( -3.344 -4.441 1.775) 5.836 5.189 ( -3.333 -2.453 -1.985) 4.590 5.267 ( -2.364 -2.171 0.639) 3.273 5.285 ( -1.099 0.146 -0.763) 1.346 5.585 ( 4.149 -1.708 1.934) 4.886 5.634 ( 5.644 -0.847 -2.282) 6.147 5.734 ( 8.566 -0.631 1.614) 8.740 5.766 ( 8.141 -1.696 -1.143) 8.394 6.256 ( -7.679 -0.626 1.164) 7.792 6.289 ( -8.437 -1.523 -1.925) 8.787 6.433 ( -3.037 -8.007 2.099) 8.818 6.474 ( -3.263 -7.672 -1.673) 8.503 7.521 ( 0.346 -0.854 1.322) 1.611 7.556 ( 0.577 -0.273 -1.861) 1.967 7.626 ( 1.237 1.446 1.172) 2.235 7.643 ( 1.101 1.790 -0.492) 2.158 7.760 ( 0.254 1.145 0.399) 1.239 7.770 ( -0.211 -0.512 -0.403) 0.685 7.875 ( 1.111 -0.634 1.512) 1.980 7.907 ( 1.503 -3.386 -1.248) 3.909 9.115 ( -0.956 1.785 0.594) 2.110 9.134 ( -0.882 1.110 -1.235) 1.880 9.213 ( -0.226 0.398 1.961) 2.014 9.248 ( -0.282 0.230 -1.295) 1.346 9.668 ( -0.825 4.655 2.944) 5.569 9.743 ( 0.992 1.195 -2.560) 2.994 9.757 ( 0.184 -0.779 0.085) 0.805 9.787 ( 0.740 -1.233 -1.461) 2.051 10.872 ( 0.026 -0.166 1.133) 1.145 10.895 ( 0.697 -0.373 -0.204) 0.816 11.031 ( 0.518 0.092 0.445) 0.689 11.049 ( 0.995 -0.091 -0.606) 1.169 ======================= Grid point 82 (32/42) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -3.222 8.031 1.530) 8.787 0.584 ( -1.198 8.804 -5.259) 10.325 0.660 ( -1.564 6.894 1.280) 7.184 0.712 ( -0.933 4.768 -2.896) 5.656 0.769 ( -1.074 2.331 1.216) 2.840 0.784 ( -1.700 1.718 -0.568) 2.482 0.821 ( -1.788 0.721 1.938) 2.734 0.840 ( -0.141 1.598 1.789) 2.403 0.860 ( -0.258 1.052 0.426) 1.164 0.873 ( -0.840 -0.043 -1.603) 1.810 0.893 ( -0.528 1.178 -1.125) 1.712 0.927 ( -0.355 0.728 -2.831) 2.945 1.010 ( 0.007 4.258 3.046) 5.235 1.058 ( 0.471 5.617 -1.552) 5.846 1.132 ( -2.093 6.434 7.641) 10.206 1.225 ( -0.888 -2.492 1.436) 3.010 1.233 ( 0.270 -1.752 -0.112) 1.776 1.256 ( -1.059 -0.568 0.520) 1.309 1.307 ( -1.696 2.746 -1.423) 3.527 1.387 ( -2.069 3.410 -3.884) 5.568 1.475 ( 1.714 2.413 0.682) 3.038 1.506 ( 1.329 2.364 -1.361) 3.034 1.799 ( 1.088 0.945 1.998) 2.463 1.818 ( 0.885 -0.634 0.015) 1.089 2.090 ( 1.253 1.649 1.745) 2.708 2.152 ( 0.216 -1.042 -3.536) 3.693 2.286 ( 2.433 0.318 1.832) 3.062 2.325 ( 2.314 1.796 -1.267) 3.191 2.500 ( -3.528 7.927 0.068) 8.677 2.505 ( -2.691 7.155 -0.288) 7.650 2.562 ( -2.613 4.649 2.374) 5.838 2.614 ( -2.700 1.990 -2.219) 4.022 3.354 ( -0.530 8.710 4.935) 10.024 3.493 ( 1.882 6.878 -6.770) 9.833 3.560 ( 2.842 11.569 1.744) 12.041 3.618 ( 3.579 10.669 -2.922) 11.626 3.700 ( -1.912 8.404 1.214) 8.704 3.721 ( -2.893 7.043 -0.948) 7.673 3.783 ( -4.371 7.457 1.243) 8.732 3.813 ( -4.548 4.555 -1.575) 6.627 5.163 ( -1.232 1.076 1.377) 2.139 5.193 ( 0.097 -3.007 -1.113) 3.208 5.273 ( 0.164 -2.958 1.844) 3.489 5.329 ( 0.679 -7.374 -2.958) 7.974 5.654 ( 2.574 -0.479 2.040) 3.319 5.716 ( 4.429 0.275 -3.451) 5.622 5.879 ( 6.801 -2.007 2.982) 7.692 5.925 ( 6.737 -3.171 -1.352) 7.568 6.150 ( -6.837 -0.727 1.022) 6.951 6.182 ( -8.781 -2.072 -1.832) 9.206 6.522 ( -1.517 -9.552 1.317) 9.761 6.550 ( -1.961 -8.902 -1.150) 9.188 7.531 ( -0.009 -0.137 1.129) 1.137 7.561 ( 0.185 0.347 -1.662) 1.708 7.622 ( 0.871 1.437 0.924) 1.918 7.635 ( 0.865 1.689 -0.293) 1.920 7.750 ( 0.632 1.619 0.364) 1.776 7.766 ( 0.054 0.900 -1.261) 1.550 7.916 ( 1.504 -2.207 4.042) 4.844 7.984 ( 1.411 -4.397 -2.247) 5.135 9.074 ( -0.721 2.033 0.925) 2.348 9.102 ( -0.863 1.411 -1.667) 2.348 9.196 ( -0.752 0.676 1.971) 2.215 9.231 ( -1.269 0.450 -1.217) 1.815 9.573 ( -1.254 6.688 4.527) 8.173 9.709 ( -0.209 4.275 -7.692) 8.802 9.782 ( 0.188 -1.633 1.682) 2.352 9.822 ( 0.616 -1.866 -1.682) 2.587 10.876 ( 0.130 -0.434 2.268) 2.312 10.915 ( 0.699 -0.963 -0.563) 1.316 11.039 ( 0.732 0.073 1.264) 1.462 11.069 ( 0.939 -0.612 -0.851) 1.407 ======================= Grid point 83 (33/42) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.000 8.824 1.665) 8.979 0.480 ( 0.000 2.930 -8.947) 9.414 0.504 ( 0.000 10.899 4.739) 11.884 0.606 ( 0.000 6.683 -4.306) 7.951 0.746 ( 0.000 1.078 0.317) 1.123 0.757 ( 0.000 0.711 -0.700) 0.998 0.766 ( 0.000 4.430 7.194) 8.449 0.820 ( 0.000 1.567 1.440) 2.128 0.846 ( 0.000 1.794 -0.571) 1.883 0.855 ( 0.000 2.505 -1.781) 3.074 0.901 ( -0.000 -2.875 0.689) 2.956 0.915 ( 0.000 1.249 1.639) 2.061 0.942 ( 0.000 4.640 2.008) 5.056 0.975 ( 0.000 6.245 -1.083) 6.338 0.982 ( 0.000 6.193 3.678) 7.203 1.163 ( 0.000 10.932 -8.832) 14.054 1.249 ( -0.000 -2.422 1.099) 2.660 1.274 ( -0.000 -2.390 -1.057) 2.613 1.316 ( -0.000 -5.400 4.594) 7.090 1.392 ( -0.000 -2.240 -1.148) 2.517 1.456 ( 0.000 2.157 1.268) 2.502 1.483 ( 0.000 2.446 -0.778) 2.566 1.783 ( 0.000 2.690 1.951) 3.323 1.811 ( 0.000 2.880 -0.528) 2.928 2.123 ( -0.000 -3.920 1.192) 4.097 2.180 ( -0.000 -2.396 -3.724) 4.429 2.300 ( 0.000 0.990 1.362) 1.684 2.325 ( 0.000 8.952 1.594) 9.093 2.328 ( 0.000 0.050 -0.536) 0.538 2.367 ( 0.000 7.949 -2.125) 8.228 2.493 ( 0.000 2.804 3.331) 4.355 2.561 ( 0.000 2.044 -2.678) 3.369 3.212 ( 0.000 10.934 5.318) 12.158 3.411 ( 0.000 9.071 -12.366) 15.336 3.417 ( 0.000 10.275 2.196) 10.507 3.468 ( 0.000 11.590 -2.309) 11.818 3.577 ( 0.000 8.446 0.783) 8.483 3.617 ( 0.000 8.949 -4.064) 9.829 3.656 ( 0.000 4.829 0.869) 4.907 3.674 ( 0.000 4.727 -0.709) 4.780 5.130 ( 0.000 1.785 2.767) 3.292 5.195 ( 0.000 0.984 -2.948) 3.108 5.373 ( -0.000 -6.987 2.472) 7.412 5.446 ( -0.000 -5.711 -4.700) 7.396 5.675 ( -0.000 -0.407 2.197) 2.234 5.746 ( 0.000 1.063 -4.241) 4.372 5.983 ( -0.000 -3.525 3.597) 5.036 6.028 ( -0.000 -3.102 -1.047) 3.274 6.093 ( -0.000 -0.386 0.284) 0.479 6.100 ( -0.000 -0.300 -0.329) 0.445 6.637 ( -0.000 -8.144 0.708) 8.175 6.652 ( -0.000 -7.571 -0.647) 7.599 7.528 ( 0.000 0.360 0.822) 0.897 7.553 ( 0.000 0.917 -1.548) 1.799 7.611 ( 0.000 1.156 0.795) 1.403 7.620 ( 0.000 1.454 -0.112) 1.458 7.728 ( 0.000 2.393 -0.117) 2.396 7.744 ( 0.000 2.370 -1.556) 2.835 7.979 ( -0.000 -4.588 6.175) 7.693 8.063 ( -0.000 -4.808 -2.273) 5.318 9.041 ( 0.000 1.718 1.181) 2.085 9.075 ( 0.000 1.199 -1.913) 2.257 9.179 ( 0.000 0.654 1.753) 1.871 9.208 ( 0.000 0.601 -1.021) 1.185 9.453 ( 0.000 8.263 3.957) 9.161 9.610 ( 0.000 9.448 -11.615) 14.973 9.804 ( -0.000 -1.197 2.086) 2.405 9.851 ( -0.000 -1.574 -2.036) 2.573 10.892 ( -0.000 -1.665 3.250) 3.651 10.940 ( -0.000 -1.557 -0.982) 1.841 11.050 ( -0.000 -0.690 2.676) 2.763 11.090 ( -0.000 -1.069 -0.870) 1.379 ======================= Grid point 86 (34/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 5.449 0.000 0.844) 5.514 0.668 ( 5.622 0.000 -2.883) 6.318 0.741 ( 3.214 0.000 0.826) 3.319 0.758 ( 2.220 0.000 0.674) 2.320 0.769 ( 2.990 0.000 -1.136) 3.199 0.791 ( 1.864 0.000 -1.583) 2.446 0.842 ( 4.742 0.000 3.608) 5.958 0.909 ( 1.556 0.000 -2.393) 2.855 0.940 ( 1.012 0.000 1.304) 1.651 0.959 ( 3.295 0.000 0.299) 3.308 1.019 ( 2.521 0.000 0.474) 2.565 1.038 ( 1.208 0.000 -0.614) 1.356 1.071 ( 2.396 0.000 0.007) 2.396 1.102 ( 2.936 0.000 -3.217) 4.355 1.225 ( -2.375 -0.000 1.260) 2.689 1.246 ( -1.427 -0.000 -0.951) 1.715 1.259 ( -2.509 -0.000 0.486) 2.555 1.260 ( -1.818 -0.000 0.677) 1.940 1.297 ( 8.290 0.000 1.671) 8.457 1.348 ( 4.479 0.000 -2.295) 5.033 1.367 ( 1.619 0.000 3.275) 3.653 1.420 ( 3.788 0.000 -1.597) 4.110 1.679 ( -0.206 -0.000 1.523) 1.537 1.721 ( 1.076 0.000 -2.290) 2.530 2.133 ( 1.495 0.000 3.150) 3.487 2.195 ( 1.680 0.000 -2.298) 2.847 2.261 ( 2.902 0.000 1.276) 3.170 2.294 ( 3.470 0.000 -1.657) 3.845 2.517 ( 1.710 0.000 3.723) 4.097 2.611 ( 0.807 0.000 -4.834) 4.901 2.782 ( 4.661 0.000 2.833) 5.455 2.829 ( 5.267 0.000 -1.587) 5.501 3.366 ( 12.769 0.000 2.041) 12.931 3.410 ( 9.637 0.000 -1.560) 9.762 3.422 ( 5.143 0.000 -0.017) 5.143 3.425 ( 7.904 0.000 -0.549) 7.923 3.798 ( 6.121 0.000 0.851) 6.180 3.815 ( 7.020 0.000 -0.663) 7.051 4.058 ( 8.882 0.000 1.194) 8.962 4.088 ( 8.992 0.000 -1.453) 9.109 5.191 ( 0.979 0.000 1.747) 2.002 5.246 ( 0.721 0.000 -3.434) 3.509 5.352 ( -7.547 -0.000 0.615) 7.572 5.363 ( -7.160 -0.000 -0.401) 7.171 5.393 ( -2.119 -0.000 2.971) 3.649 5.444 ( -1.812 -0.000 -1.866) 2.601 5.747 ( 0.483 0.000 0.315) 0.576 5.754 ( 0.887 0.000 -0.281) 0.930 6.273 ( -3.651 -0.000 2.843) 4.627 6.355 ( -4.863 -0.000 -4.685) 6.753 6.567 ( -8.859 -0.000 1.784) 9.037 6.598 ( -9.003 -0.000 -1.093) 9.069 7.471 ( -0.619 -0.000 2.016) 2.109 7.512 ( -0.278 -0.000 -1.873) 1.894 7.636 ( 1.918 0.000 2.430) 3.095 7.678 ( 1.662 0.000 -1.530) 2.259 7.680 ( 0.804 0.000 1.425) 1.636 7.720 ( 1.226 0.000 -2.175) 2.497 7.870 ( -1.557 -0.000 3.279) 3.630 7.933 ( -2.827 -0.000 -2.408) 3.714 9.120 ( 1.651 0.000 0.072) 1.653 9.124 ( 2.803 0.000 -0.291) 2.818 9.224 ( -0.854 -0.000 1.598) 1.812 9.264 ( 0.645 0.000 -1.994) 2.096 9.635 ( 3.198 0.000 5.121) 6.037 9.758 ( 0.385 0.000 -5.721) 5.734 9.828 ( -0.369 -0.000 0.141) 0.395 9.832 ( 0.673 0.000 -0.171) 0.694 10.848 ( -0.382 -0.000 2.127) 2.161 10.884 ( -0.421 -0.000 -1.163) 1.237 11.009 ( 0.558 0.000 1.184) 1.308 11.037 ( 0.014 0.000 -1.283) 1.283 ======================= Grid point 87 (35/42) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 3.675 -1.285 0.640) 3.946 0.753 ( 3.428 -0.527 -2.748) 4.425 0.774 ( 3.022 0.635 0.660) 3.157 0.791 ( 2.352 1.042 -0.598) 2.641 0.805 ( 3.058 -0.476 0.512) 3.137 0.833 ( 1.624 -0.882 -1.624) 2.460 0.883 ( 0.791 1.401 1.159) 1.983 0.913 ( 1.163 1.087 -1.415) 2.130 0.948 ( 1.279 2.453 1.682) 3.237 0.983 ( 1.653 2.837 -1.507) 3.613 1.029 ( 0.015 1.114 0.632) 1.281 1.038 ( -0.204 1.367 -0.687) 1.544 1.104 ( 2.100 0.073 1.690) 2.696 1.137 ( 2.232 0.464 -1.351) 2.650 1.204 ( -1.949 -1.654 1.134) 2.796 1.213 ( -1.920 -0.350 0.257) 1.968 1.233 ( -1.262 -1.294 0.889) 2.014 1.260 ( -0.199 1.075 -0.628) 1.261 1.336 ( 0.972 -0.664 2.842) 3.076 1.405 ( 1.500 -1.479 -2.660) 3.393 1.467 ( 4.334 -2.673 0.687) 5.138 1.492 ( 4.663 -0.790 -1.159) 4.870 1.702 ( 1.041 -1.887 1.756) 2.780 1.745 ( 0.925 -0.407 -2.058) 2.293 2.165 ( 2.348 0.180 2.599) 3.508 2.209 ( 3.153 2.847 -0.995) 4.363 2.317 ( 3.495 0.080 0.178) 3.500 2.337 ( 3.983 2.411 -1.288) 4.830 2.546 ( 1.319 -0.780 3.017) 3.384 2.619 ( 0.182 -0.691 -3.554) 3.625 2.848 ( 4.974 2.019 2.557) 5.946 2.895 ( 4.560 1.941 -1.705) 5.241 3.506 ( 5.568 -0.109 0.798) 5.626 3.529 ( 6.355 -1.457 -1.235) 6.636 3.573 ( 11.392 -1.028 1.431) 11.527 3.603 ( 10.949 -0.636 -1.192) 11.032 3.877 ( 4.058 0.343 1.241) 4.257 3.906 ( 4.523 0.530 -1.251) 4.722 4.162 ( 6.768 3.167 1.890) 7.708 4.204 ( 7.863 2.915 -1.805) 8.578 5.158 ( -11.792 -0.656 0.914) 11.846 5.177 ( -12.103 -1.333 -0.814) 12.204 5.229 ( 2.172 -1.209 1.374) 2.841 5.267 ( 0.273 -0.708 -2.068) 2.203 5.454 ( 4.476 -0.664 2.955) 5.404 5.515 ( 5.784 -0.283 -2.492) 6.304 5.739 ( 1.266 2.412 0.551) 2.779 5.750 ( 1.990 3.155 -0.428) 3.755 6.223 ( -5.508 -3.465 2.251) 6.886 6.286 ( -6.225 -2.774 -3.480) 7.652 6.414 ( -9.970 0.262 1.584) 10.099 6.441 ( -10.536 0.131 -0.973) 10.582 7.474 ( 0.497 -0.531 1.878) 2.014 7.518 ( 0.557 -0.489 -2.176) 2.299 7.658 ( 1.558 0.645 2.149) 2.731 7.689 ( 0.694 0.639 -0.251) 0.976 7.702 ( 0.713 -1.016 0.601) 1.379 7.743 ( 0.738 -0.838 -2.367) 2.617 7.849 ( -0.734 0.267 2.436) 2.558 7.894 ( -1.788 0.389 -1.671) 2.478 9.146 ( 1.429 -0.084 0.235) 1.451 9.156 ( 0.979 -0.007 -0.807) 1.269 9.221 ( 0.824 0.218 2.105) 2.272 9.265 ( -0.035 0.366 -1.936) 1.971 9.675 ( 1.513 -0.625 3.438) 3.808 9.754 ( -0.313 0.196 -3.565) 3.585 9.815 ( -0.055 1.574 0.822) 1.776 9.833 ( 0.694 1.319 -0.700) 1.647 10.850 ( 0.181 -0.421 1.366) 1.440 10.883 ( 0.150 -0.077 -1.456) 1.466 11.019 ( 0.685 -0.072 1.122) 1.317 11.042 ( 0.520 0.068 -0.761) 0.924 ======================= Grid point 88 (36/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 1.497 1.481 0.151) 2.111 0.773 ( 1.628 2.018 -1.539) 3.015 0.802 ( 1.039 0.491 0.548) 1.273 0.815 ( 1.527 1.810 -0.447) 2.410 0.850 ( 0.983 1.852 0.516) 2.160 0.858 ( 1.384 -0.938 -0.311) 1.701 0.876 ( 0.911 -0.240 1.261) 1.574 0.896 ( -0.685 1.585 0.330) 1.757 0.913 ( -0.314 3.055 0.162) 3.075 0.957 ( 0.110 2.461 -3.477) 4.261 1.004 ( -1.416 1.879 -0.140) 2.357 1.012 ( 0.998 1.384 -0.306) 1.734 1.113 ( -0.032 1.103 2.357) 2.602 1.147 ( 0.458 1.143 -0.678) 1.405 1.174 ( -0.643 2.286 2.673) 3.575 1.212 ( -0.718 -1.002 -0.602) 1.371 1.225 ( 1.174 1.947 0.219) 2.284 1.248 ( 1.102 1.526 -1.251) 2.260 1.385 ( -0.050 -4.927 2.742) 5.639 1.455 ( 0.175 -3.741 -3.680) 5.250 1.534 ( 1.695 -0.083 0.978) 1.959 1.550 ( 0.764 -0.214 -0.192) 0.816 1.735 ( 0.446 -0.792 0.341) 0.971 1.752 ( 0.208 0.206 -1.112) 1.150 2.195 ( 2.610 1.518 1.797) 3.513 2.218 ( 3.169 2.685 0.335) 4.167 2.334 ( 3.101 4.736 0.458) 5.680 2.366 ( 3.525 1.576 -1.790) 4.256 2.572 ( 0.548 -0.451 2.583) 2.679 2.633 ( -0.138 -0.781 -2.891) 2.998 2.860 ( 2.855 5.392 1.923) 6.397 2.897 ( 2.094 5.578 -1.434) 6.129 3.567 ( 3.656 2.150 2.119) 4.741 3.624 ( 4.610 0.729 -3.082) 5.593 3.726 ( 8.254 1.256 1.461) 8.476 3.751 ( 8.449 1.480 -0.815) 8.617 3.904 ( 1.311 1.922 1.091) 2.569 3.931 ( 1.642 2.472 -1.384) 3.274 4.163 ( 3.128 7.852 2.990) 8.966 4.225 ( 4.098 7.831 -2.503) 9.186 5.028 ( -7.957 -3.310 1.167) 8.696 5.057 ( -8.245 -4.491 -1.384) 9.490 5.268 ( 0.353 0.327 1.051) 1.156 5.287 ( 1.352 -0.458 -0.698) 1.589 5.536 ( 4.133 -1.659 2.933) 5.333 5.609 ( 5.430 -0.905 -3.542) 6.546 5.750 ( 4.325 1.138 0.663) 4.521 5.758 ( 4.403 1.801 -0.150) 4.760 6.203 ( -5.781 -5.887 1.308) 8.354 6.230 ( -7.353 -2.293 -0.897) 7.754 6.287 ( -9.210 -1.439 -0.199) 9.324 6.290 ( -7.797 -3.612 -0.525) 8.609 7.496 ( 0.901 -0.818 1.724) 2.110 7.538 ( 0.781 -0.689 -2.098) 2.342 7.666 ( 1.174 1.143 1.316) 2.102 7.685 ( 0.466 1.103 -0.329) 1.241 7.727 ( -0.069 -1.801 1.039) 2.081 7.762 ( 0.089 -0.899 -1.955) 2.153 7.848 ( 0.418 -0.666 1.457) 1.656 7.872 ( -0.437 0.098 -0.850) 0.961 9.153 ( -0.448 0.791 0.204) 0.931 9.158 ( 0.474 0.650 -0.276) 0.851 9.233 ( 1.085 0.841 1.039) 1.722 9.258 ( -0.072 0.402 -1.138) 1.209 9.704 ( 0.651 -1.301 2.066) 2.527 9.752 ( -0.056 -0.518 -2.122) 2.185 9.782 ( 0.088 3.099 1.655) 3.514 9.821 ( 0.873 2.056 -1.657) 2.781 10.861 ( 0.232 -0.516 0.880) 1.047 10.889 ( 0.387 -0.148 -1.319) 1.382 11.030 ( 0.602 -0.015 1.058) 1.217 11.050 ( 0.713 0.071 -0.465) 0.854 ======================= Grid point 89 (37/42) ======================= q-point: (-0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.296 4.622 0.963) 4.730 0.746 ( 0.634 4.912 0.568) 4.985 0.784 ( 0.083 2.089 -0.177) 2.098 0.791 ( -0.184 2.788 -0.926) 2.943 0.814 ( -0.292 2.349 4.623) 5.194 0.854 ( -1.261 2.114 1.077) 2.687 0.862 ( -0.775 1.758 -0.000) 1.921 0.878 ( 0.596 0.758 0.719) 1.203 0.902 ( 0.650 0.727 -1.323) 1.644 0.923 ( -1.785 2.855 0.019) 3.367 0.942 ( 0.024 1.914 -3.302) 3.816 0.994 ( -0.310 3.291 -4.365) 5.475 1.094 ( 0.280 1.059 3.245) 3.425 1.133 ( 0.262 1.235 1.656) 2.082 1.151 ( -0.817 -0.721 -0.049) 1.091 1.217 ( 1.740 3.074 -1.172) 3.722 1.225 ( 0.678 0.086 -1.551) 1.695 1.230 ( 0.735 0.982 -1.872) 2.238 1.447 ( -3.044 2.267 1.884) 4.238 1.462 ( -0.505 -4.463 1.982) 4.909 1.516 ( -0.573 3.603 0.840) 3.743 1.548 ( 1.362 0.712 -1.394) 2.075 1.749 ( 0.216 -0.974 -0.162) 1.010 1.767 ( 0.338 -2.119 -1.281) 2.499 2.191 ( 1.491 3.244 0.771) 3.652 2.218 ( 1.525 4.067 -1.139) 4.490 2.315 ( 2.566 3.240 3.756) 5.584 2.388 ( 2.522 2.119 -2.644) 4.224 2.567 ( -0.796 0.852 2.466) 2.728 2.627 ( -0.881 0.662 -2.874) 3.078 2.785 ( 0.293 8.688 1.183) 8.774 2.806 ( -0.126 9.297 -0.721) 9.326 3.550 ( 1.223 5.495 3.304) 6.527 3.642 ( 2.028 3.844 -5.039) 6.654 3.791 ( 4.922 3.781 1.625) 6.416 3.813 ( 5.192 4.699 -0.563) 7.025 3.866 ( -0.636 4.085 0.991) 4.252 3.894 ( -0.301 4.530 -1.666) 4.836 4.042 ( -0.729 11.818 3.548) 12.361 4.110 ( -0.082 12.849 -2.601) 13.110 5.013 ( -3.009 -6.597 1.492) 7.403 5.054 ( -3.208 -7.574 -2.213) 8.518 5.247 ( -0.586 1.453 2.465) 2.920 5.292 ( 0.201 1.439 -1.567) 2.137 5.621 ( 2.998 -2.135 3.173) 4.860 5.704 ( 4.232 -1.493 -4.226) 6.164 5.834 ( 5.466 -0.844 0.611) 5.564 5.840 ( 5.335 -2.285 0.133) 5.805 6.136 ( -5.781 -0.451 0.280) 5.805 6.146 ( -6.797 -0.744 -0.648) 6.868 6.252 ( -4.216 -9.006 2.035) 10.151 6.296 ( -4.280 -8.645 -1.876) 9.827 7.518 ( 0.520 -0.690 1.567) 1.789 7.556 ( 0.393 -0.515 -1.799) 1.912 7.664 ( 0.765 1.331 0.779) 1.721 7.677 ( 0.512 1.193 -0.345) 1.343 7.748 ( -0.327 -1.705 0.877) 1.945 7.771 ( 0.176 -0.189 -1.115) 1.144 7.877 ( 0.449 -1.031 0.248) 1.151 7.880 ( 0.619 -2.311 0.024) 2.392 9.128 ( -0.507 1.606 0.583) 1.782 9.144 ( -0.184 1.507 -0.912) 1.771 9.225 ( 0.062 1.278 1.230) 1.775 9.250 ( -0.166 0.790 -0.946) 1.244 9.728 ( 0.369 1.923 2.153) 2.910 9.734 ( -0.083 0.893 2.350) 2.515 9.768 ( 0.328 -1.366 -1.652) 2.169 9.803 ( 0.669 2.341 -3.285) 4.089 10.870 ( 0.091 -0.324 0.780) 0.850 10.898 ( 0.327 -0.327 -1.036) 1.135 11.038 ( 0.405 -0.039 1.044) 1.120 11.061 ( 0.575 -0.092 -0.388) 0.699 ======================= Grid point 90 (38/42) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 10.428 3.983) 11.162 0.684 ( 0.000 5.630 -1.407) 5.803 0.736 ( 0.000 5.045 0.511) 5.071 0.757 ( 0.000 2.707 -1.500) 3.095 0.801 ( -0.000 -0.098 3.055) 3.057 0.804 ( 0.000 3.064 0.034) 3.064 0.809 ( 0.000 3.458 -0.410) 3.483 0.865 ( 0.000 1.709 2.319) 2.881 0.866 ( 0.000 2.227 -0.083) 2.228 0.889 ( 0.000 2.294 -2.083) 3.099 0.919 ( 0.000 2.050 -2.919) 3.567 0.944 ( 0.000 1.980 -5.629) 5.967 1.071 ( 0.000 3.331 3.340) 4.717 1.132 ( 0.000 3.006 -2.386) 3.838 1.147 ( -0.000 -1.785 4.711) 5.037 1.201 ( 0.000 0.724 1.304) 1.491 1.222 ( -0.000 -0.211 -0.609) 0.645 1.252 ( -0.000 -0.976 -2.597) 2.775 1.336 ( 0.000 6.392 4.208) 7.653 1.437 ( 0.000 5.308 -2.634) 5.926 1.506 ( -0.000 -0.207 1.224) 1.241 1.544 ( 0.000 1.651 -1.538) 2.257 1.780 ( -0.000 -3.034 1.143) 3.242 1.805 ( -0.000 -2.233 -0.332) 2.257 2.155 ( 0.000 4.818 -0.438) 4.838 2.164 ( 0.000 2.584 -1.392) 2.935 2.314 ( 0.000 0.753 3.622) 3.700 2.379 ( 0.000 2.414 -2.221) 3.280 2.535 ( 0.000 2.210 2.149) 3.083 2.586 ( 0.000 4.870 -2.392) 5.425 2.654 ( 0.000 8.019 0.591) 8.041 2.663 ( 0.000 10.288 -0.291) 10.292 3.466 ( 0.000 7.563 4.568) 8.836 3.592 ( 0.000 5.373 -6.689) 8.580 3.769 ( 0.000 11.624 0.554) 11.637 3.779 ( 0.000 6.651 -0.355) 6.661 3.781 ( 0.000 4.744 0.957) 4.839 3.796 ( 0.000 5.404 -0.277) 5.411 3.861 ( 0.000 9.916 1.629) 10.049 3.900 ( 0.000 14.848 -1.759) 14.952 5.101 ( -0.000 -8.270 1.369) 8.382 5.139 ( -0.000 -5.729 -2.071) 6.092 5.235 ( -0.000 -1.931 1.931) 2.731 5.271 ( 0.000 0.873 -1.196) 1.481 5.671 ( -0.000 -1.156 3.068) 3.279 5.759 ( -0.000 -0.743 -4.819) 4.875 5.905 ( -0.000 -2.111 1.786) 2.765 5.931 ( -0.000 -3.530 -0.667) 3.593 6.087 ( 0.000 0.035 0.135) 0.140 6.090 ( -0.000 -0.299 -0.177) 0.347 6.361 ( -0.000 -10.843 1.447) 10.939 6.395 ( -0.000 -10.122 -1.489) 10.231 7.529 ( -0.000 -0.315 1.387) 1.423 7.563 ( -0.000 -0.143 -1.684) 1.691 7.651 ( 0.000 1.477 0.736) 1.650 7.664 ( 0.000 1.451 -0.387) 1.502 7.764 ( -0.000 -0.818 0.199) 0.842 7.771 ( 0.000 0.600 -0.344) 0.692 7.899 ( -0.000 -1.633 1.742) 2.388 7.933 ( -0.000 -4.083 -1.226) 4.263 9.097 ( 0.000 2.044 0.707) 2.162 9.118 ( 0.000 1.777 -1.203) 2.146 9.206 ( 0.000 1.310 1.443) 1.949 9.233 ( 0.000 1.099 -0.948) 1.451 9.658 ( 0.000 6.071 4.067) 7.308 9.757 ( -0.000 -0.753 0.577) 0.949 9.767 ( 0.000 2.113 -4.138) 4.646 9.799 ( -0.000 -1.817 -1.914) 2.639 10.873 ( -0.000 -0.178 1.306) 1.318 10.908 ( -0.000 -0.718 -0.861) 1.121 11.043 ( -0.000 -0.142 1.116) 1.125 11.069 ( -0.000 -0.408 -0.475) 0.627 ======================= Grid point 95 (39/42) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 2.864 0.000 0.770) 2.966 0.794 ( 2.526 0.000 -1.729) 3.061 0.821 ( 1.379 0.000 -0.827) 1.608 0.824 ( 1.931 0.000 0.241) 1.946 0.852 ( 2.620 0.000 -0.007) 2.620 0.856 ( 2.145 0.000 -0.986) 2.361 0.894 ( -0.176 -0.000 0.917) 0.934 0.920 ( -0.352 -0.000 -1.018) 1.077 1.000 ( -0.183 -0.000 0.384) 0.425 1.007 ( -1.588 -0.000 -0.204) 1.601 1.048 ( 1.605 0.000 0.328) 1.638 1.055 ( 1.772 0.000 -0.132) 1.777 1.122 ( 0.138 0.000 1.682) 1.687 1.123 ( -1.525 -0.000 1.483) 2.127 1.168 ( -1.514 -0.000 0.190) 1.526 1.203 ( -1.356 -0.000 -2.900) 3.201 1.225 ( 1.564 0.000 0.905) 1.807 1.256 ( 2.654 0.000 -2.222) 3.461 1.375 ( 0.267 0.000 0.945) 0.982 1.383 ( -1.051 -0.000 -0.053) 1.052 1.496 ( 2.247 0.000 2.679) 3.496 1.549 ( 2.780 0.000 -1.968) 3.406 1.718 ( 2.129 0.000 1.864) 2.830 1.766 ( 1.389 0.000 -2.318) 2.702 2.212 ( 3.028 0.000 3.262) 4.450 2.283 ( 3.353 0.000 -2.993) 4.494 2.371 ( 3.327 0.000 2.184) 3.980 2.415 ( 3.501 0.000 -1.700) 3.892 2.563 ( 1.522 0.000 2.268) 2.731 2.618 ( 0.475 0.000 -2.529) 2.573 2.939 ( 4.341 0.000 1.989) 4.775 2.979 ( 3.900 0.000 -1.514) 4.184 3.609 ( 5.709 0.000 0.003) 5.709 3.609 ( 6.338 0.000 -0.030) 6.338 3.741 ( 10.089 0.000 0.918) 10.130 3.764 ( 9.623 0.000 -1.085) 9.684 3.934 ( 2.574 0.000 1.521) 2.990 3.971 ( 2.759 0.000 -1.710) 3.246 4.282 ( 5.275 0.000 2.727) 5.938 4.340 ( 6.411 0.000 -2.362) 6.832 4.984 ( -9.442 -0.000 0.193) 9.443 4.987 ( -10.079 -0.000 -0.123) 10.080 5.267 ( 3.465 0.000 0.381) 3.486 5.275 ( 1.235 0.000 -0.321) 1.276 5.511 ( 3.346 0.000 3.312) 4.708 5.595 ( 4.445 0.000 -4.236) 6.140 5.776 ( 1.737 0.000 1.865) 2.549 5.807 ( 2.515 0.000 -1.049) 2.725 6.098 ( -6.578 -0.000 2.329) 6.978 6.159 ( -6.842 -0.000 -3.174) 7.542 6.261 ( -9.415 -0.000 1.113) 9.481 6.279 ( -9.833 -0.000 -0.668) 9.856 7.483 ( 1.017 0.000 1.893) 2.149 7.527 ( 0.938 0.000 -2.088) 2.289 7.679 ( 0.788 0.000 2.150) 2.289 7.697 ( 0.226 0.000 1.111) 1.134 7.704 ( 0.063 0.000 -0.734) 0.737 7.745 ( 0.240 0.000 -2.686) 2.697 7.843 ( -0.204 -0.000 1.829) 1.841 7.874 ( -1.046 -0.000 -1.061) 1.490 9.163 ( 0.005 0.000 0.204) 0.204 9.167 ( 1.141 0.000 -0.206) 1.159 9.247 ( 1.761 0.000 0.671) 1.884 9.265 ( -0.291 -0.000 -0.919) 0.964 9.685 ( 0.528 0.000 2.575) 2.629 9.745 ( -0.724 -0.000 -2.738) 2.833 9.829 ( 0.267 0.000 1.153) 1.184 9.852 ( 0.629 0.000 -0.846) 1.054 10.852 ( 0.382 0.000 1.013) 1.083 10.887 ( 0.349 0.000 -1.972) 2.002 11.030 ( 0.705 0.000 1.394) 1.562 11.051 ( 0.635 0.000 -0.417) 0.760 ======================= Grid point 96 (40/42) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 1.117 0.147 0.670) 1.311 0.819 ( 1.181 1.039 -1.125) 1.934 0.824 ( 0.480 1.333 -0.134) 1.423 0.843 ( 0.846 0.940 -0.758) 1.475 0.876 ( 0.685 0.543 -0.296) 0.923 0.884 ( 0.805 0.305 -0.619) 1.060 0.889 ( 0.411 0.357 1.518) 1.613 0.908 ( 0.128 1.117 -0.065) 1.126 0.965 ( -0.603 3.071 -0.322) 3.146 0.974 ( -0.244 1.403 -0.950) 1.712 1.016 ( -0.884 3.805 0.469) 3.935 1.048 ( 0.844 2.070 -2.158) 3.107 1.113 ( -0.821 0.199 2.627) 2.760 1.142 ( -1.103 0.081 -0.217) 1.127 1.180 ( 0.066 -4.551 0.948) 4.650 1.201 ( 0.612 0.045 -0.830) 1.032 1.263 ( 2.370 -1.055 2.132) 3.358 1.294 ( 1.519 2.004 -0.371) 2.542 1.334 ( -1.238 0.244 1.099) 1.673 1.394 ( -1.236 -2.949 -3.796) 4.963 1.534 ( 0.479 -1.696 2.167) 2.793 1.571 ( 0.875 0.950 -1.263) 1.806 1.745 ( 1.047 0.082 0.903) 1.385 1.774 ( 0.678 1.156 -1.566) 2.061 2.249 ( 2.151 0.585 3.073) 3.797 2.305 ( 2.203 2.889 -1.382) 3.887 2.412 ( 1.937 0.442 0.594) 2.074 2.438 ( 1.961 2.499 -1.167) 3.384 2.582 ( 0.738 0.297 1.946) 2.102 2.628 ( 0.362 -0.222 -2.165) 2.207 2.966 ( 2.104 3.647 1.589) 4.500 2.998 ( 1.806 3.874 -1.287) 4.464 3.660 ( 3.429 2.503 1.445) 4.484 3.697 ( 3.603 0.201 -1.840) 4.050 3.855 ( 5.534 1.342 1.236) 5.827 3.880 ( 5.617 0.704 -0.993) 5.747 3.948 ( 0.719 1.653 1.371) 2.264 3.984 ( 0.730 1.754 -1.818) 2.630 4.304 ( 2.305 5.576 3.561) 7.006 4.378 ( 2.941 5.401 -2.944) 6.818 4.882 ( -5.043 -2.441 0.474) 5.623 4.894 ( -5.005 -3.264 -0.570) 6.002 5.288 ( 0.788 1.016 1.591) 2.045 5.317 ( 2.238 0.260 -0.995) 2.463 5.560 ( 1.964 -1.497 3.350) 4.162 5.653 ( 2.308 -1.386 -5.032) 5.707 5.809 ( 2.847 -0.182 2.065) 3.522 5.839 ( 3.237 0.835 -0.880) 3.457 6.040 ( -4.976 -4.491 2.049) 7.009 6.091 ( -4.964 -3.286 -2.462) 6.442 6.145 ( -5.824 -0.897 0.489) 5.913 6.154 ( -6.085 0.014 -0.354) 6.096 7.501 ( 0.728 -0.416 1.855) 2.036 7.543 ( 0.631 -0.323 -1.849) 1.980 7.689 ( 0.522 0.228 0.989) 1.142 7.697 ( -0.026 0.238 0.421) 0.484 7.705 ( -0.365 -0.727 0.708) 1.078 7.751 ( 0.010 -0.670 -2.696) 2.778 7.845 ( 0.152 -0.365 1.407) 1.461 7.865 ( -0.295 -0.243 -0.550) 0.670 9.158 ( -0.089 0.579 0.655) 0.879 9.175 ( 0.351 0.606 -0.846) 1.098 9.256 ( 0.080 0.721 0.537) 0.903 9.267 ( 0.733 0.320 -0.422) 0.904 9.695 ( 0.126 -0.758 1.859) 2.012 9.739 ( -0.375 -0.550 -2.047) 2.153 9.821 ( 0.235 1.749 1.540) 2.342 9.853 ( 0.485 1.032 -1.291) 1.722 10.860 ( 0.240 -0.261 0.763) 0.841 10.892 ( 0.263 -0.115 -2.027) 2.048 11.039 ( 0.422 0.057 1.479) 1.539 11.060 ( 0.436 -0.005 -0.251) 0.503 ======================= Grid point 97 (41/42) ======================= q-point: (-0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 3.589 0.874) 3.694 0.793 ( 0.000 0.361 0.145) 0.389 0.812 ( 0.000 3.334 -1.031) 3.489 0.813 ( 0.000 1.469 -1.617) 2.184 0.866 ( 0.000 1.054 0.618) 1.222 0.874 ( 0.000 3.399 4.020) 5.265 0.875 ( 0.000 1.089 -0.192) 1.106 0.904 ( 0.000 0.426 -0.266) 0.502 0.932 ( 0.000 2.434 0.904) 2.596 0.936 ( 0.000 3.518 0.751) 3.597 0.964 ( 0.000 1.201 -2.299) 2.594 1.031 ( 0.000 1.925 -4.990) 5.349 1.103 ( 0.000 0.159 2.789) 2.793 1.135 ( -0.000 -0.335 -0.391) 0.514 1.167 ( 0.000 3.707 1.661) 4.062 1.213 ( -0.000 -0.730 -1.360) 1.543 1.275 ( 0.000 2.574 0.357) 2.599 1.288 ( 0.000 2.892 -0.726) 2.982 1.365 ( -0.000 -7.318 3.448) 8.089 1.430 ( -0.000 -2.163 -2.815) 3.550 1.551 ( 0.000 0.255 0.280) 0.379 1.556 ( 0.000 1.132 0.034) 1.133 1.748 ( 0.000 0.133 -0.271) 0.302 1.762 ( 0.000 0.902 -1.327) 1.605 2.249 ( 0.000 2.371 1.963) 3.079 2.278 ( 0.000 3.110 0.238) 3.119 2.391 ( 0.000 4.333 0.990) 4.445 2.430 ( 0.000 1.152 -1.718) 2.068 2.576 ( 0.000 1.031 2.213) 2.442 2.629 ( 0.000 0.375 -2.531) 2.558 2.904 ( 0.000 7.248 1.286) 7.362 2.929 ( 0.000 7.696 -0.941) 7.754 3.635 ( 0.000 4.629 2.471) 5.247 3.704 ( 0.000 2.463 -3.817) 4.543 3.872 ( 0.000 2.429 2.220) 3.291 3.906 ( 0.000 2.213 -1.065) 2.456 3.915 ( 0.000 3.433 1.241) 3.651 3.952 ( 0.000 3.607 -2.075) 4.161 4.203 ( 0.000 10.841 4.022) 11.563 4.283 ( 0.000 10.863 -3.129) 11.305 4.900 ( -0.000 -5.390 0.937) 5.471 4.925 ( -0.000 -6.422 -1.258) 6.544 5.269 ( 0.000 1.980 2.516) 3.202 5.318 ( 0.000 1.586 -1.804) 2.403 5.608 ( -0.000 -2.704 3.572) 4.479 5.705 ( -0.000 -2.712 -5.142) 5.813 5.853 ( -0.000 -1.708 1.610) 2.348 5.874 ( -0.000 -0.459 -0.521) 0.695 6.074 ( -0.000 -4.973 0.787) 5.035 6.083 ( -0.000 -0.939 -0.084) 0.943 6.108 ( -0.000 -2.346 1.058) 2.573 6.145 ( -0.000 -6.620 -1.932) 6.896 7.514 ( -0.000 -0.617 1.736) 1.843 7.553 ( -0.000 -0.453 -1.681) 1.741 7.684 ( 0.000 0.831 0.423) 0.932 7.692 ( 0.000 0.607 -0.327) 0.689 7.720 ( -0.000 -1.768 1.609) 2.391 7.763 ( -0.000 -0.928 -2.311) 2.490 7.858 ( -0.000 -1.282 0.989) 1.619 7.870 ( -0.000 -0.685 -0.224) 0.721 9.144 ( 0.000 1.247 0.691) 1.426 9.163 ( 0.000 1.300 -1.064) 1.680 9.243 ( 0.000 1.152 1.071) 1.573 9.263 ( 0.000 0.929 -0.707) 1.167 9.711 ( -0.000 -1.397 1.658) 2.168 9.750 ( -0.000 -1.281 -1.767) 2.182 9.787 ( 0.000 3.287 2.190) 3.950 9.838 ( 0.000 1.813 -2.199) 2.850 10.866 ( -0.000 -0.349 0.668) 0.754 10.897 ( -0.000 -0.209 -1.702) 1.714 11.041 ( 0.000 0.041 1.397) 1.397 11.064 ( -0.000 -0.060 -0.267) 0.274 ======================= Grid point 105 (42/42) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.000 -0.000 0.963) 0.963 0.832 ( -0.000 -0.000 -2.418) 2.418 0.842 ( -0.000 -0.000 1.085) 1.085 0.871 ( -0.000 -0.000 -1.517) 1.517 0.877 ( -0.000 -0.000 0.569) 0.569 0.891 ( -0.000 -0.000 -0.676) 0.676 0.896 ( -0.000 -0.000 1.378) 1.378 0.923 ( -0.000 -0.000 -0.863) 0.863 0.966 ( -0.000 -0.000 0.359) 0.359 0.982 ( -0.000 -0.000 -1.346) 1.346 1.085 ( 0.000 0.000 0.060) 0.060 1.090 ( 0.000 0.000 -0.341) 0.341 1.100 ( -0.000 -0.000 2.648) 2.648 1.106 ( -0.000 -0.000 2.592) 2.592 1.132 ( -0.000 -0.000 -0.115) 0.115 1.179 ( -0.000 -0.000 -4.336) 4.336 1.309 ( -0.000 -0.000 1.475) 1.475 1.314 ( -0.000 -0.000 0.478) 0.478 1.329 ( -0.000 -0.000 -0.815) 0.815 1.350 ( -0.000 -0.000 -2.423) 2.423 1.524 ( -0.000 -0.000 3.662) 3.662 1.587 ( -0.000 -0.000 -2.097) 2.097 1.755 ( -0.000 -0.000 1.292) 1.292 1.788 ( -0.000 -0.000 -1.561) 1.561 2.270 ( -0.000 -0.000 3.432) 3.432 2.346 ( -0.000 -0.000 -3.228) 3.228 2.426 ( -0.000 -0.000 2.447) 2.447 2.473 ( -0.000 -0.000 -1.616) 1.616 2.592 ( -0.000 -0.000 1.610) 1.610 2.631 ( -0.000 -0.000 -1.818) 1.818 3.009 ( -0.000 -0.000 1.540) 1.540 3.042 ( -0.000 -0.000 -1.304) 1.304 3.711 ( -0.000 -0.000 0.745) 0.745 3.728 ( -0.000 -0.000 -0.781) 0.781 3.912 ( -0.000 -0.000 0.840) 0.840 3.930 ( -0.000 -0.000 -0.739) 0.739 3.964 ( -0.000 -0.000 1.253) 1.253 3.999 ( -0.000 -0.000 -1.840) 1.840 4.365 ( -0.000 -0.000 3.716) 3.716 4.442 ( -0.000 -0.000 -3.087) 3.087 4.824 ( -0.000 -0.000 0.285) 0.285 4.831 ( -0.000 -0.000 -0.365) 0.365 5.305 ( -0.000 -0.000 1.979) 1.979 5.342 ( -0.000 -0.000 -1.246) 1.246 5.563 ( -0.000 -0.000 3.261) 3.261 5.656 ( -0.000 -0.000 -5.172) 5.172 5.830 ( -0.000 -0.000 2.510) 2.510 5.870 ( -0.000 -0.000 -1.332) 1.332 5.964 ( -0.000 -0.000 2.338) 2.338 6.023 ( -0.000 -0.000 -2.850) 2.850 6.095 ( -0.000 -0.000 0.751) 0.751 6.108 ( -0.000 -0.000 -0.463) 0.463 7.504 ( -0.000 -0.000 1.920) 1.920 7.546 ( -0.000 -0.000 -1.735) 1.735 7.692 ( -0.000 -0.000 2.081) 2.081 7.696 ( -0.000 -0.000 0.144) 0.144 7.699 ( -0.000 -0.000 -0.119) 0.119 7.746 ( -0.000 -0.000 -2.923) 2.923 7.843 ( -0.000 -0.000 1.319) 1.319 7.860 ( -0.000 -0.000 -0.398) 0.398 9.162 ( -0.000 -0.000 0.728) 0.728 9.182 ( -0.000 -0.000 -1.088) 1.088 9.261 ( -0.000 -0.000 0.905) 0.905 9.277 ( -0.000 -0.000 -0.564) 0.564 9.690 ( -0.000 -0.000 1.693) 1.693 9.731 ( -0.000 -0.000 -1.941) 1.941 9.835 ( -0.000 -0.000 1.424) 1.424 9.864 ( -0.000 -0.000 -1.089) 1.089 10.860 ( -0.000 -0.000 0.708) 0.708 10.894 ( -0.000 -0.000 -2.255) 2.255 11.043 ( -0.000 -0.000 1.595) 1.595 11.063 ( -0.000 -0.000 -0.157) 0.157 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 12.456 16.479 7.867 0.000 0.000 0.000 3/13824 20.0 4.910 6.314 3.136 0.000 0.000 0.000 3/13824 30.0 3.032 3.869 1.923 0.000 0.000 0.000 3/13824 40.0 2.206 2.801 1.374 0.000 0.000 0.000 3/13824 50.0 1.744 2.202 1.067 0.000 0.000 0.000 3/13824 60.0 1.448 1.815 0.872 0.000 0.000 0.000 3/13824 70.0 1.239 1.545 0.738 0.000 0.000 0.000 3/13824 80.0 1.085 1.345 0.641 0.000 0.000 0.000 3/13824 90.0 0.965 1.191 0.567 0.000 0.000 0.000 3/13824 100.0 0.869 1.069 0.509 0.000 0.000 0.000 3/13824 110.0 0.791 0.971 0.463 0.000 0.000 0.000 3/13824 120.0 0.726 0.889 0.425 0.000 0.000 0.000 3/13824 130.0 0.671 0.820 0.393 0.000 0.000 0.000 3/13824 140.0 0.624 0.761 0.366 0.000 0.000 0.000 3/13824 150.0 0.583 0.710 0.342 0.000 0.000 0.000 3/13824 160.0 0.547 0.665 0.321 0.000 0.000 0.000 3/13824 170.0 0.516 0.626 0.303 0.000 0.000 0.000 3/13824 180.0 0.487 0.592 0.287 0.000 0.000 0.000 3/13824 190.0 0.462 0.561 0.272 0.000 0.000 0.000 3/13824 200.0 0.439 0.533 0.259 0.000 0.000 0.000 3/13824 210.0 0.419 0.507 0.247 0.000 0.000 0.000 3/13824 220.0 0.400 0.484 0.236 0.000 0.000 0.000 3/13824 230.0 0.383 0.463 0.226 0.000 0.000 0.000 3/13824 240.0 0.367 0.444 0.217 0.000 0.000 0.000 3/13824 250.0 0.352 0.426 0.209 0.000 0.000 0.000 3/13824 260.0 0.339 0.410 0.201 0.000 0.000 0.000 3/13824 270.0 0.327 0.395 0.194 0.000 0.000 0.000 3/13824 280.0 0.315 0.381 0.187 0.000 0.000 0.000 3/13824 290.0 0.304 0.368 0.181 0.000 0.000 0.000 3/13824 300.0 0.294 0.356 0.175 0.000 0.000 0.000 3/13824 310.0 0.285 0.344 0.170 0.000 0.000 0.000 3/13824 320.0 0.276 0.333 0.164 0.000 0.000 0.000 3/13824 330.0 0.268 0.323 0.160 0.000 0.000 0.000 3/13824 340.0 0.260 0.314 0.155 0.000 0.000 0.000 3/13824 350.0 0.253 0.305 0.151 0.000 0.000 0.000 3/13824 360.0 0.246 0.297 0.147 0.000 0.000 0.000 3/13824 370.0 0.239 0.289 0.143 0.000 0.000 0.000 3/13824 380.0 0.233 0.281 0.139 0.000 0.000 0.000 3/13824 390.0 0.227 0.274 0.136 0.000 0.000 0.000 3/13824 400.0 0.221 0.267 0.132 0.000 0.000 0.000 3/13824 410.0 0.216 0.261 0.129 0.000 0.000 0.000 3/13824 420.0 0.211 0.254 0.126 0.000 0.000 0.000 3/13824 430.0 0.206 0.248 0.123 0.000 0.000 0.000 3/13824 440.0 0.201 0.243 0.120 0.000 0.000 0.000 3/13824 450.0 0.197 0.237 0.118 0.000 0.000 0.000 3/13824 460.0 0.193 0.232 0.115 0.000 0.000 0.000 3/13824 470.0 0.188 0.227 0.113 0.000 0.000 0.000 3/13824 480.0 0.185 0.223 0.111 0.000 0.000 0.000 3/13824 490.0 0.181 0.218 0.108 0.000 0.000 0.000 3/13824 500.0 0.177 0.214 0.106 0.000 0.000 0.000 3/13824 510.0 0.174 0.210 0.104 0.000 0.000 0.000 3/13824 520.0 0.170 0.206 0.102 0.000 0.000 0.000 3/13824 530.0 0.167 0.202 0.100 0.000 0.000 0.000 3/13824 540.0 0.164 0.198 0.098 0.000 0.000 0.000 3/13824 550.0 0.161 0.194 0.097 0.000 0.000 0.000 3/13824 560.0 0.158 0.191 0.095 0.000 0.000 0.000 3/13824 570.0 0.156 0.188 0.093 0.000 0.000 0.000 3/13824 580.0 0.153 0.184 0.092 0.000 0.000 0.000 3/13824 590.0 0.150 0.181 0.090 0.000 0.000 0.000 3/13824 600.0 0.148 0.178 0.089 0.000 0.000 0.000 3/13824 610.0 0.145 0.175 0.087 0.000 0.000 0.000 3/13824 620.0 0.143 0.173 0.086 0.000 0.000 0.000 3/13824 630.0 0.141 0.170 0.085 0.000 0.000 0.000 3/13824 640.0 0.139 0.167 0.083 0.000 0.000 0.000 3/13824 650.0 0.136 0.165 0.082 0.000 0.000 0.000 3/13824 660.0 0.134 0.162 0.081 0.000 0.000 0.000 3/13824 670.0 0.132 0.160 0.080 0.000 0.000 0.000 3/13824 680.0 0.130 0.157 0.078 0.000 0.000 0.000 3/13824 690.0 0.129 0.155 0.077 0.000 0.000 0.000 3/13824 700.0 0.127 0.153 0.076 0.000 0.000 0.000 3/13824 710.0 0.125 0.151 0.075 0.000 0.000 0.000 3/13824 720.0 0.123 0.149 0.074 0.000 0.000 0.000 3/13824 730.0 0.122 0.147 0.073 0.000 0.000 0.000 3/13824 740.0 0.120 0.145 0.072 0.000 0.000 0.000 3/13824 750.0 0.118 0.143 0.071 0.000 0.000 0.000 3/13824 760.0 0.117 0.141 0.070 0.000 0.000 0.000 3/13824 770.0 0.115 0.139 0.069 0.000 0.000 0.000 3/13824 780.0 0.114 0.137 0.068 0.000 0.000 0.000 3/13824 790.0 0.112 0.135 0.068 0.000 0.000 0.000 3/13824 800.0 0.111 0.134 0.067 0.000 0.000 0.000 3/13824 810.0 0.110 0.132 0.066 0.000 0.000 0.000 3/13824 820.0 0.108 0.131 0.065 0.000 0.000 0.000 3/13824 830.0 0.107 0.129 0.064 0.000 0.000 0.000 3/13824 840.0 0.106 0.127 0.064 0.000 0.000 0.000 3/13824 850.0 0.104 0.126 0.063 0.000 0.000 0.000 3/13824 860.0 0.103 0.124 0.062 0.000 0.000 0.000 3/13824 870.0 0.102 0.123 0.061 0.000 0.000 0.000 3/13824 880.0 0.101 0.122 0.061 0.000 0.000 0.000 3/13824 890.0 0.100 0.120 0.060 0.000 0.000 0.000 3/13824 900.0 0.099 0.119 0.059 0.000 0.000 0.000 3/13824 910.0 0.098 0.118 0.059 0.000 0.000 0.000 3/13824 920.0 0.096 0.116 0.058 0.000 0.000 0.000 3/13824 930.0 0.095 0.115 0.057 0.000 0.000 0.000 3/13824 940.0 0.094 0.114 0.057 0.000 0.000 0.000 3/13824 950.0 0.093 0.113 0.056 0.000 0.000 0.000 3/13824 960.0 0.092 0.112 0.056 0.000 0.000 0.000 3/13824 970.0 0.092 0.110 0.055 0.000 0.000 0.000 3/13824 980.0 0.091 0.109 0.055 0.000 0.000 0.000 3/13824 990.0 0.090 0.108 0.054 0.000 0.000 0.000 3/13824 1000.0 0.089 0.107 0.053 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:59:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|