----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:55:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.744174720000000 5.744174720000000 4.935248160000000 b 5.744174720000000 -5.744174720000000 4.935248160000000 c 5.744174720000000 5.744174720000000 -4.935248160000000 Atomic positions (fractional): *1 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 2 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 *3 Zr 0.23381396288103 0.23381396288103 0.00000000000000 91.224 4 Zr 0.76618603711897 0.76618603711897 0.00000000000000 91.224 *5 Zr 0.06620097007570 0.18741117697169 0.25361214704738 91.224 6 Zr 0.18741117697169 0.93379902992431 0.12121020689599 91.224 7 Zr 0.93379902992431 0.81258882302831 0.74638785295262 91.224 8 Zr 0.81258882302831 0.06620097007570 0.87878979310401 91.224 *9 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 *10 Cl 0.71931282454027 0.86626908995305 0.58558191449332 35.453 11 Cl 0.86626908995305 0.28068717545973 0.14695626541278 35.453 *12 Cl 0.59217854753865 0.13358172881628 0.72576027635492 35.453 *13 Cl 0.67306893554834 0.53594796210915 0.71873710125635 35.453 14 Cl 0.40782145246135 0.86641827118372 0.27423972364508 35.453 15 Cl 0.32693106445166 0.46405203789085 0.28126289874365 35.453 16 Cl 0.53594796210915 0.81721086085280 0.86287902656081 35.453 17 Cl 0.13358172881628 0.40782145246135 0.54140318127763 35.453 18 Cl 0.86641827118372 0.59217854753865 0.45859681872237 35.453 19 Cl 0.28068717545973 0.13373091004695 0.41441808550668 35.453 20 Cl 0.04566816570802 0.32693106445166 0.86287902656081 35.453 21 Cl 0.81721086085280 0.95433183429198 0.28126289874365 35.453 22 Cl 0.13373091004695 0.71931282454027 0.85304373458722 35.453 *23 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 24 Cl 0.46405203789085 0.18278913914720 0.13712097343919 35.453 25 Cl 0.18278913914720 0.04566816570802 0.71873710125635 35.453 26 Cl 0.95433183429198 0.67306893554834 0.13712097343919 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.488349440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.488349440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.870496320000001 Atomic positions (fractional): *1 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 2 3 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 2 *5 Zr 0.00000000000000 0.00000000000000 0.23381396288103 91.224 > 3 6 Zr 0.00000000000000 0.00000000000000 0.76618603711897 91.224 > 4 *7 Zr 0.18741117697169 0.06620097007570 0.00000000000000 91.224 > 5 8 Zr 0.43379902992431 0.68741117697169 0.50000000000000 91.224 > 6 9 Zr 0.31258882302831 0.43379902992431 0.50000000000000 91.224 > 7 10 Zr 0.06620097007570 0.81258882302831 0.00000000000000 91.224 > 8 11 Zr 0.50000000000000 0.50000000000000 0.73381396288103 91.224 > 3 12 Zr 0.50000000000000 0.50000000000000 0.26618603711897 91.224 > 4 13 Zr 0.68741117697169 0.56620097007570 0.50000000000000 91.224 > 5 14 Zr 0.93379902992430 0.18741117697169 0.00000000000000 91.224 > 6 15 Zr 0.81258882302831 0.93379902992430 0.00000000000000 91.224 > 7 16 Zr 0.56620097007570 0.31258882302831 0.50000000000000 91.224 > 8 *17 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 > 9 18 B 0.50000000000000 0.50000000000000 0.50000000000000 10.811 > 9 *19 Cl 0.36626908995305 0.21931282454027 0.50000000000000 35.453 > 10 20 Cl 0.78068717545973 0.36626908995305 0.50000000000000 35.453 > 11 *21 Cl 0.13358172881628 0.59217854753865 0.00000000000000 35.453 > 12 *22 Cl 0.29080806390858 0.42792903734777 0.24513989820057 35.453 > 13 23 Cl 0.36641827118372 0.90782145246135 0.50000000000000 35.453 > 14 24 Cl 0.20919193609142 0.07207096265223 0.25486010179943 35.453 > 15 25 Cl 0.57207096265223 0.29080806390858 0.24513989820057 35.453 > 16 26 Cl 0.40782145246135 0.13358172881628 0.00000000000000 35.453 > 17 27 Cl 0.09217854753865 0.36641827118372 0.50000000000000 35.453 > 18 28 Cl 0.13373091004695 0.28068717545973 0.00000000000000 35.453 > 19 29 Cl 0.57207096265223 0.29080806390858 0.75486010179943 35.453 > 20 30 Cl 0.20919193609142 0.07207096265223 0.74513989820057 35.453 > 21 31 Cl 0.71931282454027 0.13373091004695 0.00000000000000 35.453 > 22 *32 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 23 33 Cl 0.92792903734777 0.20919193609142 0.25486010179943 35.453 > 24 34 Cl 0.29080806390858 0.42792903734777 0.75486010179943 35.453 > 25 35 Cl 0.92792903734777 0.20919193609142 0.74513989820057 35.453 > 26 36 Cl 0.86626908995305 0.71931282454027 0.00000000000000 35.453 > 10 37 Cl 0.28068717545973 0.86626908995305 0.00000000000000 35.453 > 11 38 Cl 0.63358172881628 0.09217854753865 0.50000000000000 35.453 > 12 39 Cl 0.79080806390858 0.92792903734777 0.74513989820057 35.453 > 13 40 Cl 0.86641827118372 0.40782145246135 0.00000000000000 35.453 > 14 41 Cl 0.70919193609142 0.57207096265223 0.75486010179943 35.453 > 15 42 Cl 0.07207096265223 0.79080806390858 0.74513989820057 35.453 > 16 43 Cl 0.90782145246135 0.63358172881628 0.50000000000000 35.453 > 17 44 Cl 0.59217854753865 0.86641827118372 0.00000000000000 35.453 > 18 45 Cl 0.63373091004695 0.78068717545973 0.50000000000000 35.453 > 19 46 Cl 0.07207096265223 0.79080806390858 0.25486010179943 35.453 > 20 47 Cl 0.70919193609142 0.57207096265223 0.24513989820057 35.453 > 21 48 Cl 0.21931282454027 0.63373091004695 0.50000000000000 35.453 > 22 49 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 23 50 Cl 0.42792903734777 0.70919193609142 0.75486010179943 35.453 > 24 51 Cl 0.79080806390858 0.92792903734777 0.25486010179943 35.453 > 25 52 Cl 0.42792903734777 0.70919193609142 0.24513989820057 35.453 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.488349440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.488349440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.740992640000002 Atomic positions (fractional): *1 Ba 0.50000000000000 0.00000000000000 0.37500000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.87500000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 2 4 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 2 5 Ba 0.00000000000000 0.50000000000000 0.12500000000000 137.327 > 1 6 Ba 0.00000000000000 0.50000000000000 0.62500000000000 137.327 > 1 7 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 2 8 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 2 *9 Zr 0.00000000000000 0.00000000000000 0.11690698144051 91.224 > 3 10 Zr 0.00000000000000 0.00000000000000 0.61690698144051 91.224 > 3 11 Zr 0.00000000000000 0.00000000000000 0.38309301855949 91.224 > 4 12 Zr 0.00000000000000 0.00000000000000 0.88309301855949 91.224 > 4 *13 Zr 0.18741117697169 0.06620097007570 0.00000000000000 91.224 > 5 14 Zr 0.18741117697169 0.06620097007570 0.50000000000000 91.224 > 5 15 Zr 0.43379902992431 0.68741117697169 0.25000000000000 91.224 > 6 16 Zr 0.43379902992431 0.68741117697169 0.75000000000000 91.224 > 6 17 Zr 0.31258882302831 0.43379902992431 0.25000000000000 91.224 > 7 18 Zr 0.31258882302831 0.43379902992431 0.75000000000000 91.224 > 7 19 Zr 0.06620097007570 0.81258882302831 0.00000000000000 91.224 > 8 20 Zr 0.06620097007570 0.81258882302831 0.50000000000000 91.224 > 8 21 Zr 0.50000000000000 0.50000000000000 0.36690698144051 91.224 > 3 22 Zr 0.50000000000000 0.50000000000000 0.86690698144051 91.224 > 3 23 Zr 0.50000000000000 0.50000000000000 0.13309301855949 91.224 > 4 24 Zr 0.50000000000000 0.50000000000000 0.63309301855949 91.224 > 4 25 Zr 0.68741117697169 0.56620097007570 0.25000000000000 91.224 > 5 26 Zr 0.68741117697169 0.56620097007570 0.75000000000000 91.224 > 5 27 Zr 0.93379902992430 0.18741117697169 0.00000000000000 91.224 > 6 28 Zr 0.93379902992430 0.18741117697169 0.50000000000000 91.224 > 6 29 Zr 0.81258882302831 0.93379902992430 0.00000000000000 91.224 > 7 30 Zr 0.81258882302831 0.93379902992430 0.50000000000000 91.224 > 7 31 Zr 0.56620097007570 0.31258882302831 0.25000000000000 91.224 > 8 32 Zr 0.56620097007570 0.31258882302831 0.75000000000000 91.224 > 8 *33 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 > 9 34 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 9 35 B 0.50000000000000 0.50000000000000 0.25000000000000 10.811 > 9 36 B 0.50000000000000 0.50000000000000 0.75000000000000 10.811 > 9 *37 Cl 0.36626908995305 0.21931282454027 0.25000000000000 35.453 > 10 38 Cl 0.36626908995305 0.21931282454027 0.75000000000000 35.453 > 10 39 Cl 0.78068717545973 0.36626908995305 0.25000000000000 35.453 > 11 40 Cl 0.78068717545973 0.36626908995305 0.75000000000000 35.453 > 11 *41 Cl 0.13358172881628 0.59217854753865 0.00000000000000 35.453 > 12 42 Cl 0.13358172881628 0.59217854753865 0.50000000000000 35.453 > 12 *43 Cl 0.29080806390858 0.42792903734777 0.12256994910028 35.453 > 13 44 Cl 0.29080806390858 0.42792903734777 0.62256994910028 35.453 > 13 45 Cl 0.36641827118372 0.90782145246135 0.25000000000000 35.453 > 14 46 Cl 0.36641827118372 0.90782145246135 0.75000000000000 35.453 > 14 47 Cl 0.20919193609142 0.07207096265223 0.12743005089972 35.453 > 15 48 Cl 0.20919193609142 0.07207096265223 0.62743005089972 35.453 > 15 49 Cl 0.57207096265223 0.29080806390858 0.12256994910028 35.453 > 16 50 Cl 0.57207096265223 0.29080806390858 0.62256994910028 35.453 > 16 51 Cl 0.40782145246135 0.13358172881628 0.00000000000000 35.453 > 17 52 Cl 0.40782145246135 0.13358172881628 0.50000000000000 35.453 > 17 53 Cl 0.09217854753865 0.36641827118372 0.25000000000000 35.453 > 18 54 Cl 0.09217854753865 0.36641827118372 0.75000000000000 35.453 > 18 55 Cl 0.13373091004695 0.28068717545973 0.00000000000000 35.453 > 19 56 Cl 0.13373091004695 0.28068717545973 0.50000000000000 35.453 > 19 57 Cl 0.57207096265223 0.29080806390858 0.37743005089972 35.453 > 20 58 Cl 0.57207096265223 0.29080806390858 0.87743005089972 35.453 > 20 59 Cl 0.20919193609142 0.07207096265223 0.37256994910028 35.453 > 21 60 Cl 0.20919193609142 0.07207096265223 0.87256994910028 35.453 > 21 61 Cl 0.71931282454027 0.13373091004695 0.00000000000000 35.453 > 22 62 Cl 0.71931282454027 0.13373091004695 0.50000000000000 35.453 > 22 *63 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 23 64 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 23 65 Cl 0.92792903734777 0.20919193609142 0.12743005089972 35.453 > 24 66 Cl 0.92792903734777 0.20919193609142 0.62743005089972 35.453 > 24 67 Cl 0.29080806390858 0.42792903734777 0.37743005089972 35.453 > 25 68 Cl 0.29080806390858 0.42792903734777 0.87743005089972 35.453 > 25 69 Cl 0.92792903734777 0.20919193609142 0.37256994910028 35.453 > 26 70 Cl 0.92792903734777 0.20919193609142 0.87256994910028 35.453 > 26 71 Cl 0.86626908995305 0.71931282454027 0.00000000000000 35.453 > 10 72 Cl 0.86626908995305 0.71931282454027 0.50000000000000 35.453 > 10 73 Cl 0.28068717545973 0.86626908995305 0.00000000000000 35.453 > 11 74 Cl 0.28068717545973 0.86626908995305 0.50000000000000 35.453 > 11 75 Cl 0.63358172881628 0.09217854753865 0.25000000000000 35.453 > 12 76 Cl 0.63358172881628 0.09217854753865 0.75000000000000 35.453 > 12 77 Cl 0.79080806390858 0.92792903734777 0.37256994910028 35.453 > 13 78 Cl 0.79080806390858 0.92792903734777 0.87256994910028 35.453 > 13 79 Cl 0.86641827118372 0.40782145246135 0.00000000000000 35.453 > 14 80 Cl 0.86641827118372 0.40782145246135 0.50000000000000 35.453 > 14 81 Cl 0.70919193609142 0.57207096265223 0.37743005089972 35.453 > 15 82 Cl 0.70919193609142 0.57207096265223 0.87743005089972 35.453 > 15 83 Cl 0.07207096265223 0.79080806390858 0.37256994910028 35.453 > 16 84 Cl 0.07207096265223 0.79080806390858 0.87256994910028 35.453 > 16 85 Cl 0.90782145246135 0.63358172881628 0.25000000000000 35.453 > 17 86 Cl 0.90782145246135 0.63358172881628 0.75000000000000 35.453 > 17 87 Cl 0.59217854753865 0.86641827118372 0.00000000000000 35.453 > 18 88 Cl 0.59217854753865 0.86641827118372 0.50000000000000 35.453 > 18 89 Cl 0.63373091004695 0.78068717545973 0.25000000000000 35.453 > 19 90 Cl 0.63373091004695 0.78068717545973 0.75000000000000 35.453 > 19 91 Cl 0.07207096265223 0.79080806390858 0.12743005089972 35.453 > 20 92 Cl 0.07207096265223 0.79080806390858 0.62743005089972 35.453 > 20 93 Cl 0.70919193609142 0.57207096265223 0.12256994910028 35.453 > 21 94 Cl 0.70919193609142 0.57207096265223 0.62256994910028 35.453 > 21 95 Cl 0.21931282454027 0.63373091004695 0.25000000000000 35.453 > 22 96 Cl 0.21931282454027 0.63373091004695 0.75000000000000 35.453 > 22 97 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 23 98 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 23 99 Cl 0.42792903734777 0.70919193609142 0.37743005089972 35.453 > 24 100 Cl 0.42792903734777 0.70919193609142 0.87743005089972 35.453 > 24 101 Cl 0.79080806390858 0.92792903734777 0.12743005089972 35.453 > 25 102 Cl 0.79080806390858 0.92792903734777 0.62743005089972 35.453 > 25 103 Cl 0.42792903734777 0.70919193609142 0.12256994910028 35.453 > 26 104 Cl 0.42792903734777 0.70919193609142 0.62256994910028 35.453 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3863917 0.0000004 0.0000000 -0.0000004 4.3863917 0.0000000 0.0000000 0.0000000 4.8749014 -------------------------- Born effective charges -------------------------- 1 Ba 3.0916650 -0.3194650 0.0000000 0.3194650 3.0916650 0.0000000 -0.0000000 0.0000000 3.1381047 2 Ba 3.0916650 -0.3194650 0.0000000 0.3194650 3.0916650 0.0000000 -0.0000000 0.0000000 3.1381047 3 Zr 1.3656053 0.1002478 0.0000000 -0.1002478 1.3656053 0.0000000 -0.0000000 0.0000000 3.7474122 4 Zr 1.3656053 0.1002478 0.0000000 -0.1002478 1.3656053 0.0000000 -0.0000000 0.0000000 3.7474122 5 Zr 2.3901987 0.3860467 0.0000000 0.2338084 1.3124453 0.0000000 -0.0000000 0.0000000 0.9205286 6 Zr 1.3124453 -0.2338084 0.0000000 -0.3860467 2.3901987 0.0000000 -0.0000000 0.0000000 0.9205286 7 Zr 2.3901987 0.3860467 0.0000000 0.2338084 1.3124453 0.0000000 -0.0000000 0.0000000 0.9205286 8 Zr 1.3124453 -0.2338084 0.0000000 -0.3860467 2.3901987 0.0000000 -0.0000000 0.0000000 0.9205286 9 B 0.5253599 -0.0084255 0.0000000 0.0084255 0.5253599 0.0000000 -0.0000000 0.0000000 0.5789920 10 Cl -0.7274079 -0.2579500 0.0000000 -0.1169818 -1.4519097 0.0000000 -0.0000000 0.0000000 -0.3724415 11 Cl -1.4519097 0.1169818 0.0000000 0.2579500 -0.7274079 0.0000000 -0.0000000 0.0000000 -0.3724415 12 Cl -0.6286009 0.2299116 0.0000000 0.0538307 -2.0846285 0.0000000 -0.0000000 0.0000000 -1.1473299 13 Cl -1.3448843 -0.1685608 -0.3833763 -0.1919320 -0.3445153 -0.0967966 -0.3988800 -0.0673305 -0.8855593 14 Cl -0.6286009 0.2299116 0.0000000 0.0538307 -2.0846285 0.0000000 -0.0000000 0.0000000 -1.1473299 15 Cl -1.3448843 -0.1685608 -0.3833763 -0.1919320 -0.3445153 -0.0967966 -0.3988800 -0.0673305 -0.8855593 16 Cl -0.3445153 0.1919320 0.0967966 0.1685608 -1.3448843 -0.3833763 0.0673305 -0.3988800 -0.8855593 17 Cl -2.0846285 -0.0538307 0.0000000 -0.2299116 -0.6286009 0.0000000 -0.0000000 0.0000000 -1.1473299 18 Cl -2.0846285 -0.0538307 0.0000000 -0.2299116 -0.6286009 0.0000000 -0.0000000 0.0000000 -1.1473299 19 Cl -0.7274079 -0.2579500 0.0000000 -0.1169818 -1.4519097 0.0000000 -0.0000000 0.0000000 -0.3724415 20 Cl -0.3445153 0.1919320 -0.0967966 0.1685608 -1.3448843 0.3833763 -0.0673305 0.3988800 -0.8855593 21 Cl -1.3448843 -0.1685608 0.3833763 -0.1919320 -0.3445153 0.0967966 0.3988800 0.0673305 -0.8855593 22 Cl -1.4519097 0.1169818 0.0000000 0.2579500 -0.7274079 0.0000000 -0.0000000 0.0000000 -0.3724415 23 Cl -0.3024961 -0.0213267 0.0000000 0.0213267 -0.3024961 0.0000000 -0.0000000 0.0000000 -4.8685800 24 Cl -0.3445153 0.1919320 0.0967966 0.1685608 -1.3448843 -0.3833763 0.0673305 -0.3988800 -0.8855593 25 Cl -1.3448843 -0.1685608 0.3833763 -0.1919320 -0.3445153 0.0967966 0.3988800 0.0673305 -0.8855593 26 Cl -0.3445153 0.1919320 -0.0967966 0.1685608 -1.3448843 0.3833763 -0.0673305 0.3988800 -0.8855593 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 15216/15216 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1623 Number of blocks in projector: 1623 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 246 eigenvectors found. (2) Block: 544 / 544 (2) 290 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 445 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 397 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 237 Use standard eigh solver. Tree of FC basis block matrices: - (1623, 1588), data: False |-- (237, 229), data: True |-- (397, 386), data: True |-- (445, 433), data: True |-- (544, 540), data: False |-- (544, 540), data: False |-- (544, 4), data: (544, 8) @ (8, 4) |-- (294, 290), data: True |-- (250, 246), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 2.162 Solver_block: 200 / 400 - Time: 2.146 Solver_block: 300 / 400 - Time: 2.165 Solver_block: 400 / 400 - Time: 2.150 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.672 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 312/312 Permutation basis: 15216/15216 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1623 Number of blocks in projector: 1623 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 246 eigenvectors found. (2) Block: 544 / 544 (2) 290 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 445 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 397 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 237 Use standard eigh solver. Tree of FC basis block matrices: - (1623, 1588), data: False |-- (237, 229), data: True |-- (397, 386), data: True |-- (445, 433), data: True |-- (544, 540), data: False |-- (544, 540), data: False |-- (544, 4), data: (544, 8) @ (8, 4) |-- (294, 290), data: True |-- (250, 246), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:55:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:55:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.744174720000000 5.744174720000000 4.935248160000000 b 5.744174720000000 -5.744174720000000 4.935248160000000 c 5.744174720000000 5.744174720000000 -4.935248160000000 Atomic positions (fractional): 1 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 2 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 3 Zr 0.23381396288103 0.23381396288103 0.00000000000000 91.224 4 Zr 0.76618603711897 0.76618603711897 0.00000000000000 91.224 5 Zr 0.06620097007570 0.18741117697169 0.25361214704738 91.224 6 Zr 0.18741117697169 0.93379902992431 0.12121020689599 91.224 7 Zr 0.93379902992431 0.81258882302831 0.74638785295262 91.224 8 Zr 0.81258882302831 0.06620097007570 0.87878979310401 91.224 9 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 10 Cl 0.71931282454027 0.86626908995305 0.58558191449332 35.453 11 Cl 0.86626908995305 0.28068717545973 0.14695626541278 35.453 12 Cl 0.59217854753865 0.13358172881628 0.72576027635492 35.453 13 Cl 0.67306893554834 0.53594796210915 0.71873710125635 35.453 14 Cl 0.40782145246135 0.86641827118372 0.27423972364508 35.453 15 Cl 0.32693106445166 0.46405203789085 0.28126289874365 35.453 16 Cl 0.53594796210915 0.81721086085280 0.86287902656081 35.453 17 Cl 0.13358172881628 0.40782145246135 0.54140318127763 35.453 18 Cl 0.86641827118372 0.59217854753865 0.45859681872237 35.453 19 Cl 0.28068717545973 0.13373091004695 0.41441808550668 35.453 20 Cl 0.04566816570802 0.32693106445166 0.86287902656081 35.453 21 Cl 0.81721086085280 0.95433183429198 0.28126289874365 35.453 22 Cl 0.13373091004695 0.71931282454027 0.85304373458722 35.453 23 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 24 Cl 0.46405203789085 0.18278913914720 0.13712097343919 35.453 25 Cl 0.18278913914720 0.04566816570802 0.71873710125635 35.453 26 Cl 0.95433183429198 0.67306893554834 0.13712097343919 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.488349440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.488349440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.740992640000002 Atomic positions (fractional): 1 Ba 0.50000000000000 0.00000000000000 0.37500000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.87500000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 3 5 Ba 0.00000000000000 0.50000000000000 0.12500000000000 137.327 > 1 6 Ba 0.00000000000000 0.50000000000000 0.62500000000000 137.327 > 1 7 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 3 8 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 3 9 Zr 0.00000000000000 0.00000000000000 0.11690698144051 91.224 > 9 10 Zr 0.00000000000000 0.00000000000000 0.61690698144051 91.224 > 9 11 Zr 0.00000000000000 0.00000000000000 0.38309301855949 91.224 > 11 12 Zr 0.00000000000000 0.00000000000000 0.88309301855949 91.224 > 11 13 Zr 0.18741117697169 0.06620097007570 0.00000000000000 91.224 > 13 14 Zr 0.18741117697169 0.06620097007570 0.50000000000000 91.224 > 13 15 Zr 0.43379902992431 0.68741117697169 0.25000000000000 91.224 > 15 16 Zr 0.43379902992431 0.68741117697169 0.75000000000000 91.224 > 15 17 Zr 0.31258882302831 0.43379902992431 0.25000000000000 91.224 > 17 18 Zr 0.31258882302831 0.43379902992431 0.75000000000000 91.224 > 17 19 Zr 0.06620097007570 0.81258882302831 0.00000000000000 91.224 > 19 20 Zr 0.06620097007570 0.81258882302831 0.50000000000000 91.224 > 19 21 Zr 0.50000000000000 0.50000000000000 0.36690698144051 91.224 > 9 22 Zr 0.50000000000000 0.50000000000000 0.86690698144051 91.224 > 9 23 Zr 0.50000000000000 0.50000000000000 0.13309301855949 91.224 > 11 24 Zr 0.50000000000000 0.50000000000000 0.63309301855949 91.224 > 11 25 Zr 0.68741117697169 0.56620097007570 0.25000000000000 91.224 > 13 26 Zr 0.68741117697169 0.56620097007570 0.75000000000000 91.224 > 13 27 Zr 0.93379902992430 0.18741117697169 0.00000000000000 91.224 > 15 28 Zr 0.93379902992430 0.18741117697169 0.50000000000000 91.224 > 15 29 Zr 0.81258882302831 0.93379902992430 0.00000000000000 91.224 > 17 30 Zr 0.81258882302831 0.93379902992430 0.50000000000000 91.224 > 17 31 Zr 0.56620097007570 0.31258882302831 0.25000000000000 91.224 > 19 32 Zr 0.56620097007570 0.31258882302831 0.75000000000000 91.224 > 19 33 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 > 33 34 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 33 35 B 0.50000000000000 0.50000000000000 0.25000000000000 10.811 > 33 36 B 0.50000000000000 0.50000000000000 0.75000000000000 10.811 > 33 37 Cl 0.36626908995305 0.21931282454027 0.25000000000000 35.453 > 37 38 Cl 0.36626908995305 0.21931282454027 0.75000000000000 35.453 > 37 39 Cl 0.78068717545973 0.36626908995305 0.25000000000000 35.453 > 39 40 Cl 0.78068717545973 0.36626908995305 0.75000000000000 35.453 > 39 41 Cl 0.13358172881628 0.59217854753865 0.00000000000000 35.453 > 41 42 Cl 0.13358172881628 0.59217854753865 0.50000000000000 35.453 > 41 43 Cl 0.29080806390858 0.42792903734777 0.12256994910028 35.453 > 43 44 Cl 0.29080806390858 0.42792903734777 0.62256994910028 35.453 > 43 45 Cl 0.36641827118372 0.90782145246135 0.25000000000000 35.453 > 45 46 Cl 0.36641827118372 0.90782145246135 0.75000000000000 35.453 > 45 47 Cl 0.20919193609142 0.07207096265223 0.12743005089972 35.453 > 47 48 Cl 0.20919193609142 0.07207096265223 0.62743005089972 35.453 > 47 49 Cl 0.57207096265223 0.29080806390858 0.12256994910028 35.453 > 49 50 Cl 0.57207096265223 0.29080806390858 0.62256994910028 35.453 > 49 51 Cl 0.40782145246135 0.13358172881628 0.00000000000000 35.453 > 51 52 Cl 0.40782145246135 0.13358172881628 0.50000000000000 35.453 > 51 53 Cl 0.09217854753865 0.36641827118372 0.25000000000000 35.453 > 53 54 Cl 0.09217854753865 0.36641827118372 0.75000000000000 35.453 > 53 55 Cl 0.13373091004695 0.28068717545973 0.00000000000000 35.453 > 55 56 Cl 0.13373091004695 0.28068717545973 0.50000000000000 35.453 > 55 57 Cl 0.57207096265223 0.29080806390858 0.37743005089972 35.453 > 57 58 Cl 0.57207096265223 0.29080806390858 0.87743005089972 35.453 > 57 59 Cl 0.20919193609142 0.07207096265223 0.37256994910028 35.453 > 59 60 Cl 0.20919193609142 0.07207096265223 0.87256994910028 35.453 > 59 61 Cl 0.71931282454027 0.13373091004695 0.00000000000000 35.453 > 61 62 Cl 0.71931282454027 0.13373091004695 0.50000000000000 35.453 > 61 63 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 63 64 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 63 65 Cl 0.92792903734777 0.20919193609142 0.12743005089972 35.453 > 65 66 Cl 0.92792903734777 0.20919193609142 0.62743005089972 35.453 > 65 67 Cl 0.29080806390858 0.42792903734777 0.37743005089972 35.453 > 67 68 Cl 0.29080806390858 0.42792903734777 0.87743005089972 35.453 > 67 69 Cl 0.92792903734777 0.20919193609142 0.37256994910028 35.453 > 69 70 Cl 0.92792903734777 0.20919193609142 0.87256994910028 35.453 > 69 71 Cl 0.86626908995305 0.71931282454027 0.00000000000000 35.453 > 37 72 Cl 0.86626908995305 0.71931282454027 0.50000000000000 35.453 > 37 73 Cl 0.28068717545973 0.86626908995305 0.00000000000000 35.453 > 39 74 Cl 0.28068717545973 0.86626908995305 0.50000000000000 35.453 > 39 75 Cl 0.63358172881628 0.09217854753865 0.25000000000000 35.453 > 41 76 Cl 0.63358172881628 0.09217854753865 0.75000000000000 35.453 > 41 77 Cl 0.79080806390858 0.92792903734777 0.37256994910028 35.453 > 43 78 Cl 0.79080806390858 0.92792903734777 0.87256994910028 35.453 > 43 79 Cl 0.86641827118372 0.40782145246135 0.00000000000000 35.453 > 45 80 Cl 0.86641827118372 0.40782145246135 0.50000000000000 35.453 > 45 81 Cl 0.70919193609142 0.57207096265223 0.37743005089972 35.453 > 47 82 Cl 0.70919193609142 0.57207096265223 0.87743005089972 35.453 > 47 83 Cl 0.07207096265223 0.79080806390858 0.37256994910028 35.453 > 49 84 Cl 0.07207096265223 0.79080806390858 0.87256994910028 35.453 > 49 85 Cl 0.90782145246135 0.63358172881628 0.25000000000000 35.453 > 51 86 Cl 0.90782145246135 0.63358172881628 0.75000000000000 35.453 > 51 87 Cl 0.59217854753865 0.86641827118372 0.00000000000000 35.453 > 53 88 Cl 0.59217854753865 0.86641827118372 0.50000000000000 35.453 > 53 89 Cl 0.63373091004695 0.78068717545973 0.25000000000000 35.453 > 55 90 Cl 0.63373091004695 0.78068717545973 0.75000000000000 35.453 > 55 91 Cl 0.07207096265223 0.79080806390858 0.12743005089972 35.453 > 57 92 Cl 0.07207096265223 0.79080806390858 0.62743005089972 35.453 > 57 93 Cl 0.70919193609142 0.57207096265223 0.12256994910028 35.453 > 59 94 Cl 0.70919193609142 0.57207096265223 0.62256994910028 35.453 > 59 95 Cl 0.21931282454027 0.63373091004695 0.25000000000000 35.453 > 61 96 Cl 0.21931282454027 0.63373091004695 0.75000000000000 35.453 > 61 97 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 63 98 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 63 99 Cl 0.42792903734777 0.70919193609142 0.37743005089972 35.453 > 65 100 Cl 0.42792903734777 0.70919193609142 0.87743005089972 35.453 > 65 101 Cl 0.79080806390858 0.92792903734777 0.12743005089972 35.453 > 67 102 Cl 0.79080806390858 0.92792903734777 0.62743005089972 35.453 > 67 103 Cl 0.42792903734777 0.70919193609142 0.12256994910028 35.453 > 69 104 Cl 0.42792903734777 0.70919193609142 0.62256994910028 35.453 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3863917 0.0000004 0.0000000 -0.0000004 4.3863917 0.0000000 0.0000000 0.0000000 4.8749014 -------------------------- Born effective charges -------------------------- 1 Ba 3.0916650 -0.3194650 0.0000000 0.3194650 3.0916650 0.0000000 -0.0000000 0.0000000 3.1381047 2 Ba 3.0916650 -0.3194650 0.0000000 0.3194650 3.0916650 0.0000000 -0.0000000 0.0000000 3.1381047 3 Zr 1.3656053 0.1002478 0.0000000 -0.1002478 1.3656053 0.0000000 -0.0000000 0.0000000 3.7474122 4 Zr 1.3656053 0.1002478 0.0000000 -0.1002478 1.3656053 0.0000000 -0.0000000 0.0000000 3.7474122 5 Zr 2.3901987 0.3860467 0.0000000 0.2338084 1.3124453 0.0000000 -0.0000000 0.0000000 0.9205286 6 Zr 1.3124453 -0.2338084 0.0000000 -0.3860467 2.3901987 0.0000000 -0.0000000 0.0000000 0.9205286 7 Zr 2.3901987 0.3860467 0.0000000 0.2338084 1.3124453 0.0000000 -0.0000000 0.0000000 0.9205286 8 Zr 1.3124453 -0.2338084 0.0000000 -0.3860467 2.3901987 0.0000000 -0.0000000 0.0000000 0.9205286 9 B 0.5253599 -0.0084255 0.0000000 0.0084255 0.5253599 0.0000000 -0.0000000 0.0000000 0.5789920 10 Cl -0.7274079 -0.2579500 0.0000000 -0.1169818 -1.4519097 0.0000000 -0.0000000 0.0000000 -0.3724415 11 Cl -1.4519097 0.1169818 0.0000000 0.2579500 -0.7274079 0.0000000 -0.0000000 0.0000000 -0.3724415 12 Cl -0.6286009 0.2299116 0.0000000 0.0538307 -2.0846285 0.0000000 -0.0000000 0.0000000 -1.1473299 13 Cl -1.3448843 -0.1685608 -0.3833763 -0.1919320 -0.3445153 -0.0967966 -0.3988800 -0.0673305 -0.8855593 14 Cl -0.6286009 0.2299116 0.0000000 0.0538307 -2.0846285 0.0000000 -0.0000000 0.0000000 -1.1473299 15 Cl -1.3448843 -0.1685608 -0.3833763 -0.1919320 -0.3445153 -0.0967966 -0.3988800 -0.0673305 -0.8855593 16 Cl -0.3445153 0.1919320 0.0967966 0.1685608 -1.3448843 -0.3833763 0.0673305 -0.3988800 -0.8855593 17 Cl -2.0846285 -0.0538307 0.0000000 -0.2299116 -0.6286009 0.0000000 -0.0000000 0.0000000 -1.1473299 18 Cl -2.0846285 -0.0538307 0.0000000 -0.2299116 -0.6286009 0.0000000 -0.0000000 0.0000000 -1.1473299 19 Cl -0.7274079 -0.2579500 0.0000000 -0.1169818 -1.4519097 0.0000000 -0.0000000 0.0000000 -0.3724415 20 Cl -0.3445153 0.1919320 -0.0967966 0.1685608 -1.3448843 0.3833763 -0.0673305 0.3988800 -0.8855593 21 Cl -1.3448843 -0.1685608 0.3833763 -0.1919320 -0.3445153 0.0967966 0.3988800 0.0673305 -0.8855593 22 Cl -1.4519097 0.1169818 0.0000000 0.2579500 -0.7274079 0.0000000 -0.0000000 0.0000000 -0.3724415 23 Cl -0.3024961 -0.0213267 0.0000000 0.0213267 -0.3024961 0.0000000 -0.0000000 0.0000000 -4.8685800 24 Cl -0.3445153 0.1919320 0.0967966 0.1685608 -1.3448843 -0.3833763 0.0673305 -0.3988800 -0.8855593 25 Cl -1.3448843 -0.1685608 0.3833763 -0.1919320 -0.3445153 0.0967966 0.3988800 0.0673305 -0.8855593 26 Cl -0.3445153 0.1919320 -0.0967966 0.1685608 -1.3448843 0.3833763 -0.0673305 0.3988800 -0.8855593 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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[ 43, 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[ 63, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:55:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:55:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.744174720000000 5.744174720000000 4.935248160000000 b 5.744174720000000 -5.744174720000000 4.935248160000000 c 5.744174720000000 5.744174720000000 -4.935248160000000 Atomic positions (fractional): 1 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 2 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 3 Zr 0.23381396288103 0.23381396288103 0.00000000000000 91.224 4 Zr 0.76618603711897 0.76618603711897 0.00000000000000 91.224 5 Zr 0.06620097007570 0.18741117697169 0.25361214704738 91.224 6 Zr 0.18741117697169 0.93379902992431 0.12121020689599 91.224 7 Zr 0.93379902992431 0.81258882302831 0.74638785295262 91.224 8 Zr 0.81258882302831 0.06620097007570 0.87878979310401 91.224 9 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 10 Cl 0.71931282454027 0.86626908995305 0.58558191449332 35.453 11 Cl 0.86626908995305 0.28068717545973 0.14695626541278 35.453 12 Cl 0.59217854753865 0.13358172881628 0.72576027635492 35.453 13 Cl 0.67306893554834 0.53594796210915 0.71873710125635 35.453 14 Cl 0.40782145246135 0.86641827118372 0.27423972364508 35.453 15 Cl 0.32693106445166 0.46405203789085 0.28126289874365 35.453 16 Cl 0.53594796210915 0.81721086085280 0.86287902656081 35.453 17 Cl 0.13358172881628 0.40782145246135 0.54140318127763 35.453 18 Cl 0.86641827118372 0.59217854753865 0.45859681872237 35.453 19 Cl 0.28068717545973 0.13373091004695 0.41441808550668 35.453 20 Cl 0.04566816570802 0.32693106445166 0.86287902656081 35.453 21 Cl 0.81721086085280 0.95433183429198 0.28126289874365 35.453 22 Cl 0.13373091004695 0.71931282454027 0.85304373458722 35.453 23 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 24 Cl 0.46405203789085 0.18278913914720 0.13712097343919 35.453 25 Cl 0.18278913914720 0.04566816570802 0.71873710125635 35.453 26 Cl 0.95433183429198 0.67306893554834 0.13712097343919 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.488349440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.488349440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.740992640000002 Atomic positions (fractional): 1 Ba 0.50000000000000 0.00000000000000 0.37500000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.87500000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 3 5 Ba 0.00000000000000 0.50000000000000 0.12500000000000 137.327 > 1 6 Ba 0.00000000000000 0.50000000000000 0.62500000000000 137.327 > 1 7 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 3 8 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 3 9 Zr 0.00000000000000 0.00000000000000 0.11690698144051 91.224 > 9 10 Zr 0.00000000000000 0.00000000000000 0.61690698144051 91.224 > 9 11 Zr 0.00000000000000 0.00000000000000 0.38309301855949 91.224 > 11 12 Zr 0.00000000000000 0.00000000000000 0.88309301855949 91.224 > 11 13 Zr 0.18741117697169 0.06620097007570 0.00000000000000 91.224 > 13 14 Zr 0.18741117697169 0.06620097007570 0.50000000000000 91.224 > 13 15 Zr 0.43379902992431 0.68741117697169 0.25000000000000 91.224 > 15 16 Zr 0.43379902992431 0.68741117697169 0.75000000000000 91.224 > 15 17 Zr 0.31258882302831 0.43379902992431 0.25000000000000 91.224 > 17 18 Zr 0.31258882302831 0.43379902992431 0.75000000000000 91.224 > 17 19 Zr 0.06620097007570 0.81258882302831 0.00000000000000 91.224 > 19 20 Zr 0.06620097007570 0.81258882302831 0.50000000000000 91.224 > 19 21 Zr 0.50000000000000 0.50000000000000 0.36690698144051 91.224 > 9 22 Zr 0.50000000000000 0.50000000000000 0.86690698144051 91.224 > 9 23 Zr 0.50000000000000 0.50000000000000 0.13309301855949 91.224 > 11 24 Zr 0.50000000000000 0.50000000000000 0.63309301855949 91.224 > 11 25 Zr 0.68741117697169 0.56620097007570 0.25000000000000 91.224 > 13 26 Zr 0.68741117697169 0.56620097007570 0.75000000000000 91.224 > 13 27 Zr 0.93379902992430 0.18741117697169 0.00000000000000 91.224 > 15 28 Zr 0.93379902992430 0.18741117697169 0.50000000000000 91.224 > 15 29 Zr 0.81258882302831 0.93379902992430 0.00000000000000 91.224 > 17 30 Zr 0.81258882302831 0.93379902992430 0.50000000000000 91.224 > 17 31 Zr 0.56620097007570 0.31258882302831 0.25000000000000 91.224 > 19 32 Zr 0.56620097007570 0.31258882302831 0.75000000000000 91.224 > 19 33 B 0.00000000000000 0.00000000000000 0.00000000000000 10.811 > 33 34 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 33 35 B 0.50000000000000 0.50000000000000 0.25000000000000 10.811 > 33 36 B 0.50000000000000 0.50000000000000 0.75000000000000 10.811 > 33 37 Cl 0.36626908995305 0.21931282454027 0.25000000000000 35.453 > 37 38 Cl 0.36626908995305 0.21931282454027 0.75000000000000 35.453 > 37 39 Cl 0.78068717545973 0.36626908995305 0.25000000000000 35.453 > 39 40 Cl 0.78068717545973 0.36626908995305 0.75000000000000 35.453 > 39 41 Cl 0.13358172881628 0.59217854753865 0.00000000000000 35.453 > 41 42 Cl 0.13358172881628 0.59217854753865 0.50000000000000 35.453 > 41 43 Cl 0.29080806390858 0.42792903734777 0.12256994910028 35.453 > 43 44 Cl 0.29080806390858 0.42792903734777 0.62256994910028 35.453 > 43 45 Cl 0.36641827118372 0.90782145246135 0.25000000000000 35.453 > 45 46 Cl 0.36641827118372 0.90782145246135 0.75000000000000 35.453 > 45 47 Cl 0.20919193609142 0.07207096265223 0.12743005089972 35.453 > 47 48 Cl 0.20919193609142 0.07207096265223 0.62743005089972 35.453 > 47 49 Cl 0.57207096265223 0.29080806390858 0.12256994910028 35.453 > 49 50 Cl 0.57207096265223 0.29080806390858 0.62256994910028 35.453 > 49 51 Cl 0.40782145246135 0.13358172881628 0.00000000000000 35.453 > 51 52 Cl 0.40782145246135 0.13358172881628 0.50000000000000 35.453 > 51 53 Cl 0.09217854753865 0.36641827118372 0.25000000000000 35.453 > 53 54 Cl 0.09217854753865 0.36641827118372 0.75000000000000 35.453 > 53 55 Cl 0.13373091004695 0.28068717545973 0.00000000000000 35.453 > 55 56 Cl 0.13373091004695 0.28068717545973 0.50000000000000 35.453 > 55 57 Cl 0.57207096265223 0.29080806390858 0.37743005089972 35.453 > 57 58 Cl 0.57207096265223 0.29080806390858 0.87743005089972 35.453 > 57 59 Cl 0.20919193609142 0.07207096265223 0.37256994910028 35.453 > 59 60 Cl 0.20919193609142 0.07207096265223 0.87256994910028 35.453 > 59 61 Cl 0.71931282454027 0.13373091004695 0.00000000000000 35.453 > 61 62 Cl 0.71931282454027 0.13373091004695 0.50000000000000 35.453 > 61 63 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 63 64 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 63 65 Cl 0.92792903734777 0.20919193609142 0.12743005089972 35.453 > 65 66 Cl 0.92792903734777 0.20919193609142 0.62743005089972 35.453 > 65 67 Cl 0.29080806390858 0.42792903734777 0.37743005089972 35.453 > 67 68 Cl 0.29080806390858 0.42792903734777 0.87743005089972 35.453 > 67 69 Cl 0.92792903734777 0.20919193609142 0.37256994910028 35.453 > 69 70 Cl 0.92792903734777 0.20919193609142 0.87256994910028 35.453 > 69 71 Cl 0.86626908995305 0.71931282454027 0.00000000000000 35.453 > 37 72 Cl 0.86626908995305 0.71931282454027 0.50000000000000 35.453 > 37 73 Cl 0.28068717545973 0.86626908995305 0.00000000000000 35.453 > 39 74 Cl 0.28068717545973 0.86626908995305 0.50000000000000 35.453 > 39 75 Cl 0.63358172881628 0.09217854753865 0.25000000000000 35.453 > 41 76 Cl 0.63358172881628 0.09217854753865 0.75000000000000 35.453 > 41 77 Cl 0.79080806390858 0.92792903734777 0.37256994910028 35.453 > 43 78 Cl 0.79080806390858 0.92792903734777 0.87256994910028 35.453 > 43 79 Cl 0.86641827118372 0.40782145246135 0.00000000000000 35.453 > 45 80 Cl 0.86641827118372 0.40782145246135 0.50000000000000 35.453 > 45 81 Cl 0.70919193609142 0.57207096265223 0.37743005089972 35.453 > 47 82 Cl 0.70919193609142 0.57207096265223 0.87743005089972 35.453 > 47 83 Cl 0.07207096265223 0.79080806390858 0.37256994910028 35.453 > 49 84 Cl 0.07207096265223 0.79080806390858 0.87256994910028 35.453 > 49 85 Cl 0.90782145246135 0.63358172881628 0.25000000000000 35.453 > 51 86 Cl 0.90782145246135 0.63358172881628 0.75000000000000 35.453 > 51 87 Cl 0.59217854753865 0.86641827118372 0.00000000000000 35.453 > 53 88 Cl 0.59217854753865 0.86641827118372 0.50000000000000 35.453 > 53 89 Cl 0.63373091004695 0.78068717545973 0.25000000000000 35.453 > 55 90 Cl 0.63373091004695 0.78068717545973 0.75000000000000 35.453 > 55 91 Cl 0.07207096265223 0.79080806390858 0.12743005089972 35.453 > 57 92 Cl 0.07207096265223 0.79080806390858 0.62743005089972 35.453 > 57 93 Cl 0.70919193609142 0.57207096265223 0.12256994910028 35.453 > 59 94 Cl 0.70919193609142 0.57207096265223 0.62256994910028 35.453 > 59 95 Cl 0.21931282454027 0.63373091004695 0.25000000000000 35.453 > 61 96 Cl 0.21931282454027 0.63373091004695 0.75000000000000 35.453 > 61 97 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 63 98 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 63 99 Cl 0.42792903734777 0.70919193609142 0.37743005089972 35.453 > 65 100 Cl 0.42792903734777 0.70919193609142 0.87743005089972 35.453 > 65 101 Cl 0.79080806390858 0.92792903734777 0.12743005089972 35.453 > 67 102 Cl 0.79080806390858 0.92792903734777 0.62743005089972 35.453 > 67 103 Cl 0.42792903734777 0.70919193609142 0.12256994910028 35.453 > 69 104 Cl 0.42792903734777 0.70919193609142 0.62256994910028 35.453 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3863917 0.0000004 0.0000000 -0.0000004 4.3863917 0.0000000 0.0000000 0.0000000 4.8749014 -------------------------- Born effective charges -------------------------- 1 Ba 3.0916650 -0.3194650 0.0000000 0.3194650 3.0916650 0.0000000 -0.0000000 0.0000000 3.1381047 2 Ba 3.0916650 -0.3194650 0.0000000 0.3194650 3.0916650 0.0000000 -0.0000000 0.0000000 3.1381047 3 Zr 1.3656053 0.1002478 0.0000000 -0.1002478 1.3656053 0.0000000 -0.0000000 0.0000000 3.7474122 4 Zr 1.3656053 0.1002478 0.0000000 -0.1002478 1.3656053 0.0000000 -0.0000000 0.0000000 3.7474122 5 Zr 2.3901987 0.3860467 0.0000000 0.2338084 1.3124453 0.0000000 -0.0000000 0.0000000 0.9205286 6 Zr 1.3124453 -0.2338084 0.0000000 -0.3860467 2.3901987 0.0000000 -0.0000000 0.0000000 0.9205286 7 Zr 2.3901987 0.3860467 0.0000000 0.2338084 1.3124453 0.0000000 -0.0000000 0.0000000 0.9205286 8 Zr 1.3124453 -0.2338084 0.0000000 -0.3860467 2.3901987 0.0000000 -0.0000000 0.0000000 0.9205286 9 B 0.5253599 -0.0084255 0.0000000 0.0084255 0.5253599 0.0000000 -0.0000000 0.0000000 0.5789920 10 Cl -0.7274079 -0.2579500 0.0000000 -0.1169818 -1.4519097 0.0000000 -0.0000000 0.0000000 -0.3724415 11 Cl -1.4519097 0.1169818 0.0000000 0.2579500 -0.7274079 0.0000000 -0.0000000 0.0000000 -0.3724415 12 Cl -0.6286009 0.2299116 0.0000000 0.0538307 -2.0846285 0.0000000 -0.0000000 0.0000000 -1.1473299 13 Cl -1.3448843 -0.1685608 -0.3833763 -0.1919320 -0.3445153 -0.0967966 -0.3988800 -0.0673305 -0.8855593 14 Cl -0.6286009 0.2299116 0.0000000 0.0538307 -2.0846285 0.0000000 -0.0000000 0.0000000 -1.1473299 15 Cl -1.3448843 -0.1685608 -0.3833763 -0.1919320 -0.3445153 -0.0967966 -0.3988800 -0.0673305 -0.8855593 16 Cl -0.3445153 0.1919320 0.0967966 0.1685608 -1.3448843 -0.3833763 0.0673305 -0.3988800 -0.8855593 17 Cl -2.0846285 -0.0538307 0.0000000 -0.2299116 -0.6286009 0.0000000 -0.0000000 0.0000000 -1.1473299 18 Cl -2.0846285 -0.0538307 0.0000000 -0.2299116 -0.6286009 0.0000000 -0.0000000 0.0000000 -1.1473299 19 Cl -0.7274079 -0.2579500 0.0000000 -0.1169818 -1.4519097 0.0000000 -0.0000000 0.0000000 -0.3724415 20 Cl -0.3445153 0.1919320 -0.0967966 0.1685608 -1.3448843 0.3833763 -0.0673305 0.3988800 -0.8855593 21 Cl -1.3448843 -0.1685608 0.3833763 -0.1919320 -0.3445153 0.0967966 0.3988800 0.0673305 -0.8855593 22 Cl -1.4519097 0.1169818 0.0000000 0.2579500 -0.7274079 0.0000000 -0.0000000 0.0000000 -0.3724415 23 Cl -0.3024961 -0.0213267 0.0000000 0.0213267 -0.3024961 0.0000000 -0.0000000 0.0000000 -4.8685800 24 Cl -0.3445153 0.1919320 0.0967966 0.1685608 -1.3448843 -0.3833763 0.0673305 -0.3988800 -0.8855593 25 Cl -1.3448843 -0.1685608 0.3833763 -0.1919320 -0.3445153 0.0967966 0.3988800 0.0673305 -0.8855593 26 Cl -0.3445153 0.1919320 -0.0967966 0.1685608 -1.3448843 0.3833763 -0.0673305 0.3988800 -0.8855593 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 40 ] Grid generation matrix: [ 0 4 4 ] [ 4 0 4 ] [ 5 5 0 ] 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: 0.48, Number of G-points: 297, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 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 0.964 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.675 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.537 ( 0.000 0.000 0.000) 0.000 6.537 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.723 ( 0.000 0.000 0.000) 0.000 6.820 ( 0.000 0.000 0.000) 0.000 6.829 ( 0.000 0.000 0.000) 0.000 6.829 ( 0.000 0.000 0.000) 0.000 6.955 ( 0.000 0.000 0.000) 0.000 6.958 ( 0.000 0.000 0.000) 0.000 7.317 ( 0.000 0.000 0.000) 0.000 7.329 ( 0.000 0.000 0.000) 0.000 7.329 ( 0.000 0.000 0.000) 0.000 7.343 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.576 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 8.480 ( 0.000 0.000 0.000) 0.000 8.487 ( 0.000 0.000 0.000) 0.000 8.487 ( 0.000 0.000 0.000) 0.000 8.707 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 8.861 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 9.412 ( 0.000 0.000 0.000) 0.000 9.412 ( 0.000 0.000 0.000) 0.000 9.454 ( 0.000 0.000 0.000) 0.000 10.014 ( 0.000 0.000 0.000) 0.000 19.359 ( 0.000 0.000 0.000) 0.000 20.263 ( 0.000 0.000 0.000) 0.000 20.263 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 8.224 7.122 0.000) 10.880 0.423 ( 10.886 3.539 0.000) 11.447 0.787 ( 10.765 14.439 -0.000) 18.010 0.943 ( -1.291 0.291 -0.000) 1.324 1.061 ( 2.910 2.022 0.000) 3.544 1.115 ( -5.515 0.345 -0.000) 5.526 1.469 ( 0.704 -1.792 0.000) 1.926 1.472 ( 0.682 -1.431 0.000) 1.585 1.609 ( -0.712 2.908 -0.000) 2.994 1.772 ( 6.556 4.862 0.000) 8.162 1.956 ( 4.587 5.992 -0.000) 7.546 2.294 ( -0.579 -1.452 0.000) 1.563 2.432 ( 0.109 -0.916 0.000) 0.922 2.477 ( 1.497 1.753 -0.000) 2.305 2.835 ( -2.107 -2.715 0.000) 3.437 2.885 ( -0.012 0.789 -0.000) 0.789 3.334 ( -1.144 -1.143 -0.000) 1.617 3.336 ( -0.803 -2.799 0.000) 2.912 3.399 ( 0.290 2.157 -0.000) 2.176 3.414 ( -0.813 -0.143 -0.000) 0.825 3.456 ( 1.405 0.596 0.000) 1.526 3.550 ( -2.086 -1.067 -0.000) 2.343 3.669 ( -0.919 -1.316 0.000) 1.605 3.679 ( -1.443 -2.581 0.000) 2.957 3.802 ( 2.562 -0.395 0.000) 2.593 3.855 ( -4.474 -5.033 0.000) 6.734 3.856 ( -0.610 1.756 -0.000) 1.859 3.945 ( -0.850 0.503 -0.000) 0.988 4.234 ( -8.079 -1.423 -0.000) 8.204 4.323 ( 3.291 0.105 0.000) 3.292 4.415 ( -2.122 2.392 -0.000) 3.198 4.441 ( 3.244 -1.875 0.000) 3.747 4.491 ( -0.725 -0.711 -0.000) 1.016 4.494 ( 4.189 0.030 0.000) 4.189 4.612 ( -3.204 0.024 -0.000) 3.205 4.651 ( -0.807 -0.885 0.000) 1.198 4.717 ( 1.384 2.396 -0.000) 2.767 4.807 ( 2.113 0.032 0.000) 2.113 4.874 ( 2.107 3.342 -0.000) 3.951 5.028 ( 1.776 1.235 0.000) 2.163 5.067 ( -1.055 -0.760 -0.000) 1.300 5.068 ( -1.380 -0.044 -0.000) 1.380 5.112 ( 0.717 -0.606 0.000) 0.938 5.226 ( 0.973 -4.058 0.000) 4.173 5.573 ( -3.006 -2.392 -0.000) 3.842 6.188 ( -0.680 -0.363 -0.000) 0.771 6.652 ( 1.955 5.465 -0.000) 5.804 6.656 ( 0.086 -0.058 0.000) 0.104 6.679 ( -1.714 -1.543 -0.000) 2.306 6.766 ( 0.742 0.815 -0.000) 1.103 6.794 ( -0.797 -0.025 -0.000) 0.797 6.831 ( -1.125 -1.282 0.000) 1.706 6.857 ( -1.218 -0.979 -0.000) 1.563 6.957 ( -0.185 0.020 -0.000) 0.186 6.993 ( 1.616 0.668 0.000) 1.749 7.281 ( 1.265 -2.193 0.000) 2.531 7.325 ( -0.163 -0.144 -0.000) 0.218 7.328 ( -1.636 1.583 -0.000) 2.277 7.341 ( 0.411 0.385 0.000) 0.563 7.379 ( -0.331 -1.596 0.000) 1.630 7.447 ( 0.210 0.768 -0.000) 0.796 7.547 ( -0.974 -1.105 0.000) 1.473 7.842 ( 0.085 0.086 -0.000) 0.121 8.416 ( -2.590 -1.506 -0.000) 2.996 8.512 ( -0.571 0.841 -0.000) 1.016 8.575 ( 0.781 -2.485 0.000) 2.604 8.785 ( -0.263 4.344 -0.000) 4.351 8.856 ( -0.186 -0.207 0.000) 0.278 8.857 ( 3.095 -3.075 0.000) 4.362 9.000 ( 0.907 0.954 -0.000) 1.316 9.262 ( 1.137 2.928 -0.000) 3.141 9.369 ( -1.601 -1.694 0.000) 2.331 9.420 ( 0.253 0.321 -0.000) 0.409 9.468 ( 0.352 0.492 -0.000) 0.605 9.977 ( -1.415 -1.399 -0.000) 1.990 19.359 ( 0.009 0.009 0.000) 0.013 20.262 ( -0.014 -0.002 -0.000) 0.014 20.265 ( 0.035 0.013 0.000) 0.038 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.000 0.000 0.000) 0.000 0.575 ( 0.000 0.000 -0.000) 0.000 0.915 ( 0.000 0.000 -0.000) 0.000 0.957 ( -0.000 0.000 -0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 -0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 -0.000) 0.000 1.580 ( 0.000 -0.000 0.000) 0.000 1.928 ( 0.000 0.000 -0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 -0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 -0.000) 0.000 2.918 ( 0.000 0.000 -0.000) 0.000 3.267 ( 0.000 0.000 -0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 -0.000) 0.000 3.446 ( 0.000 0.000 -0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 0.000 -0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 -0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 -0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 -0.000) 0.000 4.396 ( -0.000 0.000 -0.000) 0.000 4.396 ( 0.000 -0.000 0.000) 0.000 4.449 ( 0.000 0.000 -0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.541 ( -0.000 0.000 -0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 -0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 4.959 ( 0.000 0.000 -0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 -0.000) 0.000 5.072 ( -0.000 0.000 -0.000) 0.000 5.102 ( 0.000 0.000 -0.000) 0.000 5.184 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 -0.000) 0.000 6.178 ( 0.000 0.000 -0.000) 0.000 6.632 ( 0.000 0.000 -0.000) 0.000 6.658 ( 0.000 0.000 -0.000) 0.000 6.673 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 -0.000) 0.000 6.800 ( 0.000 0.000 -0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 -0.000) 0.000 6.951 ( 0.000 0.000 -0.000) 0.000 7.018 ( 0.000 0.000 -0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.336 ( -0.000 0.000 -0.000) 0.000 7.348 ( 0.000 -0.000 0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 -0.000) 0.000 7.518 ( 0.000 0.000 -0.000) 0.000 7.844 ( 0.000 0.000 0.000) 0.000 8.357 ( 0.000 0.000 0.000) 0.000 8.510 ( 0.000 0.000 0.000) 0.000 8.567 ( 0.000 0.000 -0.000) 0.000 8.844 ( 0.000 0.000 -0.000) 0.000 8.847 ( 0.000 0.000 0.000) 0.000 8.850 ( 0.000 0.000 -0.000) 0.000 9.031 ( 0.000 0.000 -0.000) 0.000 9.319 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 0.000 0.000) 0.000 9.428 ( 0.000 0.000 -0.000) 0.000 9.477 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 -0.000) 0.000 19.360 ( 0.000 0.000 -0.000) 0.000 20.262 ( 0.000 0.000 -0.000) 0.000 20.266 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 5 (4/30) ======================= q-point: ( 0.23 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -0.532 5.952 9.727) 11.415 0.478 ( -0.324 10.501 9.663) 14.274 0.815 ( 1.777 2.164 11.160) 11.506 0.907 ( -0.003 -0.640 -5.712) 5.748 1.001 ( -0.997 5.572 -2.441) 6.165 1.254 ( 2.445 -2.761 7.944) 8.759 1.445 ( -2.740 7.015 -1.993) 7.790 1.509 ( -1.541 3.904 -5.024) 6.547 1.539 ( 2.331 3.210 -3.399) 5.224 1.614 ( 1.063 7.263 4.455) 8.586 1.953 ( -0.962 0.387 10.521) 10.572 2.257 ( 0.111 1.437 -5.723) 5.901 2.452 ( -0.284 0.496 1.554) 1.656 2.456 ( 0.154 0.633 0.574) 0.868 2.871 ( -0.928 -1.707 -0.425) 1.988 2.877 ( 0.985 -0.270 0.211) 1.043 3.328 ( 0.412 -1.534 -1.685) 2.316 3.378 ( -2.311 -1.747 -0.460) 2.934 3.394 ( 1.764 -0.100 -0.583) 1.861 3.432 ( -0.115 -0.712 1.869) 2.003 3.450 ( 0.318 0.669 3.732) 3.805 3.569 ( 0.341 -0.123 -0.676) 0.767 3.697 ( -0.142 -2.972 0.901) 3.109 3.724 ( -0.428 -3.037 1.049) 3.242 3.756 ( -0.921 0.954 -1.862) 2.286 3.793 ( 0.974 3.424 -2.437) 4.314 3.921 ( 0.542 -2.398 -1.434) 2.846 3.936 ( -0.683 -1.970 -0.604) 2.171 4.286 ( 2.586 -4.422 -1.080) 5.235 4.331 ( -0.285 0.386 2.078) 2.133 4.383 ( -2.666 0.814 -1.105) 2.999 4.421 ( 1.905 1.690 0.335) 2.569 4.444 ( -0.897 2.063 -1.315) 2.605 4.501 ( -0.536 3.464 0.526) 3.544 4.658 ( 0.113 -1.857 0.566) 1.945 4.674 ( 0.039 1.266 -1.931) 2.309 4.741 ( 1.016 -3.211 1.671) 3.759 4.774 ( -0.683 -0.102 -0.456) 0.828 4.965 ( 0.717 -3.287 7.975) 8.656 5.005 ( -0.038 0.020 0.411) 0.413 5.100 ( 1.077 0.290 1.199) 1.638 5.127 ( -0.819 1.727 0.756) 2.056 5.164 ( -0.164 -0.214 9.782) 9.786 5.253 ( -2.050 -1.332 0.590) 2.515 5.561 ( -0.121 -2.970 -1.905) 3.531 6.199 ( 0.138 -0.466 -0.213) 0.530 6.542 ( 0.229 0.222 -2.040) 2.065 6.583 ( 1.038 0.003 -6.045) 6.134 6.677 ( 1.174 -1.106 -2.833) 3.260 6.748 ( -1.164 6.569 -2.314) 7.061 6.804 ( -0.200 -1.345 -2.609) 2.942 6.809 ( -0.242 -0.358 -1.828) 1.879 6.838 ( 0.262 -0.826 -2.703) 2.838 6.971 ( 0.066 -0.093 2.594) 2.597 6.985 ( -0.051 1.106 2.122) 2.393 7.283 ( -1.189 -1.867 -0.042) 2.213 7.308 ( 0.977 -0.755 -1.166) 1.698 7.327 ( 0.183 -0.047 -0.165) 0.251 7.339 ( -0.047 0.640 -0.095) 0.648 7.406 ( -1.586 0.308 -0.312) 1.645 7.412 ( 1.508 0.528 -0.635) 1.719 7.551 ( -0.053 -1.175 -0.602) 1.321 8.011 ( 0.040 -8.212 5.778) 10.041 8.438 ( -0.080 -1.736 0.300) 1.764 8.503 ( 1.126 -0.165 -0.701) 1.337 8.597 ( -2.784 2.137 -2.469) 4.291 8.681 ( 2.789 -1.528 0.788) 3.276 8.839 ( 1.710 0.449 -1.930) 2.617 8.843 ( -3.919 1.602 -4.061) 5.867 8.941 ( 0.593 5.838 -0.255) 5.874 9.330 ( 1.578 -3.113 2.402) 4.237 9.359 ( -2.179 -5.008 -0.674) 5.503 9.437 ( 1.197 -0.463 2.542) 2.848 9.543 ( -0.177 2.826 3.946) 4.857 10.018 ( 0.005 -1.599 2.002) 2.562 19.362 ( -0.000 -0.007 0.205) 0.205 20.263 ( 0.011 0.018 -0.032) 0.038 20.263 ( -0.014 0.040 -0.079) 0.089 ======================= Grid point 6 (5/30) ======================= q-point: ( 0.23 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -1.897 2.606 0.002) 3.223 0.767 ( 1.958 8.722 7.108) 11.420 0.841 ( -0.593 -5.089 -6.924) 8.613 0.962 ( 2.637 5.161 1.109) 5.901 1.118 ( 0.094 4.045 3.019) 5.049 1.275 ( 0.373 4.157 -0.693) 4.231 1.414 ( -5.510 -3.204 -1.952) 6.666 1.573 ( 2.313 3.275 1.749) 4.374 1.725 ( 0.632 3.000 7.879) 8.454 1.803 ( 2.803 1.570 0.120) 3.215 1.940 ( 6.118 -3.443 -3.383) 7.793 2.320 ( -1.627 4.282 -1.147) 4.722 2.441 ( -1.085 0.249 1.229) 1.658 2.484 ( 0.669 0.283 -0.678) 0.994 2.788 ( -0.847 -2.186 1.059) 2.573 2.914 ( 0.977 0.647 0.884) 1.468 3.286 ( -1.129 -1.623 0.955) 2.196 3.314 ( -0.364 -0.355 -0.660) 0.833 3.417 ( 1.209 -0.926 1.642) 2.240 3.422 ( 1.759 -1.305 -1.255) 2.524 3.458 ( 1.062 -1.456 3.090) 3.577 3.570 ( -0.820 0.245 1.999) 2.174 3.622 ( -0.204 -2.844 0.936) 3.001 3.653 ( 0.559 -0.511 0.750) 1.066 3.757 ( -0.429 -1.791 0.071) 1.843 3.794 ( -1.735 -1.301 1.338) 2.548 3.876 ( 0.766 1.507 -1.754) 2.436 3.920 ( 2.331 -2.519 -1.053) 3.590 4.177 ( -6.214 -0.740 -1.457) 6.425 4.361 ( 0.004 1.428 1.157) 1.838 4.391 ( 1.174 -0.271 -1.794) 2.161 4.446 ( -0.121 0.569 -1.072) 1.219 4.507 ( -0.923 0.875 0.686) 1.445 4.516 ( 0.612 2.813 0.664) 2.955 4.623 ( 0.686 -2.201 1.248) 2.622 4.656 ( -3.390 -0.552 1.392) 3.706 4.737 ( 0.970 2.105 -2.541) 3.439 4.811 ( 2.477 -0.139 0.099) 2.483 4.978 ( 1.191 1.079 2.315) 2.818 5.007 ( 0.941 -1.399 0.011) 1.686 5.115 ( -2.901 -0.286 2.389) 3.769 5.122 ( -0.625 1.315 0.923) 1.723 5.154 ( 0.833 0.890 4.094) 4.272 5.196 ( -0.415 0.397 7.611) 7.633 5.475 ( -4.118 0.609 -4.207) 5.918 6.181 ( -0.623 -0.085 -0.250) 0.677 6.566 ( -0.095 -0.176 -8.943) 8.945 6.625 ( 0.376 -0.368 -1.585) 1.670 6.684 ( 3.575 -2.259 -0.039) 4.229 6.762 ( -0.593 -0.514 -0.072) 0.788 6.777 ( 0.546 -0.992 -0.973) 1.493 6.814 ( -0.109 0.052 -5.938) 5.939 6.835 ( 0.138 0.033 -0.762) 0.775 6.973 ( -0.034 -0.022 4.823) 4.824 7.018 ( 0.058 1.720 -0.065) 1.722 7.235 ( 1.404 -1.371 0.411) 2.005 7.323 ( 0.248 0.087 0.012) 0.263 7.337 ( 0.502 0.017 -0.380) 0.629 7.346 ( 0.166 -0.241 -0.012) 0.293 7.376 ( -1.729 0.768 -0.286) 1.913 7.422 ( 0.217 -1.092 -1.266) 1.686 7.520 ( -0.518 -0.416 -0.237) 0.705 7.903 ( -0.369 -1.500 4.179) 4.455 8.394 ( -1.079 -0.777 1.167) 1.769 8.478 ( 1.667 -2.875 -0.393) 3.347 8.577 ( -3.071 3.275 -1.580) 4.759 8.759 ( 2.970 -1.106 -0.588) 3.223 8.834 ( -0.669 0.671 -3.297) 3.431 8.884 ( 1.393 2.205 -0.010) 2.609 9.057 ( -0.979 5.502 0.164) 5.591 9.151 ( -3.189 -5.040 -5.047) 7.813 9.400 ( 3.418 -0.284 0.096) 3.431 9.447 ( 1.647 -1.885 5.070) 5.654 9.557 ( -2.293 1.897 3.385) 4.507 9.971 ( -0.256 -1.567 2.770) 3.193 19.362 ( -0.003 0.010 0.187) 0.188 20.262 ( -0.034 0.019 -0.029) 0.048 20.264 ( 0.039 0.006 -0.081) 0.090 ======================= Grid point 7 (6/30) ======================= q-point: ( 0.23 -0.03 -0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -3.754 6.435 -5.117) 9.038 0.672 ( -1.207 -3.569 1.896) 4.217 0.867 ( -4.570 -6.329 -0.560) 7.827 0.990 ( -2.633 4.044 5.688) 7.459 1.091 ( -4.524 -3.670 1.104) 5.929 1.215 ( -0.147 -0.955 1.562) 1.837 1.460 ( -0.243 7.036 -5.712) 9.066 1.597 ( -3.521 -0.500 1.762) 3.969 1.678 ( -1.780 -3.751 7.735) 8.779 1.774 ( -1.433 -4.539 0.666) 4.806 2.004 ( 2.938 -3.666 -0.073) 4.698 2.305 ( -4.434 1.568 -3.084) 5.624 2.442 ( -0.002 0.998 0.971) 1.393 2.487 ( -0.399 -0.484 -0.429) 0.760 2.792 ( 2.161 1.040 1.077) 2.629 2.910 ( -0.763 -1.170 1.145) 1.806 3.281 ( 0.992 0.722 -0.767) 1.447 3.325 ( 1.189 1.352 0.462) 1.859 3.408 ( 1.743 -2.701 -2.189) 3.889 3.432 ( 0.977 -2.114 2.150) 3.169 3.445 ( 0.744 0.154 3.806) 3.881 3.543 ( 0.246 -0.126 2.082) 2.100 3.637 ( 2.070 0.900 -0.343) 2.283 3.666 ( 0.753 -0.472 2.146) 2.322 3.777 ( 3.635 3.278 1.438) 5.101 3.806 ( 0.519 -0.064 -0.940) 1.076 3.859 ( -2.270 -1.832 -1.904) 3.483 3.922 ( 2.384 -1.910 -0.022) 3.054 4.129 ( 0.291 4.097 0.039) 4.108 4.365 ( -1.158 0.188 -1.491) 1.897 4.406 ( 0.564 -0.045 -0.547) 0.787 4.472 ( -2.833 0.014 0.242) 2.843 4.476 ( -0.634 1.200 -0.710) 1.532 4.569 ( -2.259 0.206 -1.296) 2.612 4.608 ( 1.629 2.459 3.658) 4.700 4.621 ( 2.343 -1.257 1.013) 2.845 4.737 ( -2.138 -0.990 -1.844) 2.992 4.816 ( 0.247 -1.957 -0.435) 2.020 4.949 ( -1.209 -0.562 0.805) 1.557 5.032 ( 1.155 -1.985 0.672) 2.392 5.100 ( -0.761 0.969 2.618) 2.893 5.126 ( -0.396 0.749 4.606) 4.683 5.191 ( -1.120 0.284 8.122) 8.204 5.215 ( 0.939 3.037 -0.920) 3.309 5.470 ( -0.972 4.389 -3.760) 5.861 6.178 ( 0.052 0.420 -0.207) 0.471 6.568 ( 0.220 0.068 -9.243) 9.246 6.627 ( 1.090 0.128 -1.218) 1.640 6.660 ( 0.313 -5.730 0.115) 5.739 6.727 ( 1.708 -0.737 -0.173) 1.868 6.795 ( 0.566 0.895 -0.068) 1.061 6.819 ( -0.637 0.567 -6.320) 6.378 6.830 ( 0.576 -0.424 -0.238) 0.754 6.972 ( -0.267 0.316 4.966) 4.983 7.027 ( -1.370 -0.300 -0.378) 1.453 7.263 ( 2.755 -1.036 0.011) 2.944 7.321 ( -2.039 -0.288 -0.161) 2.065 7.326 ( -0.209 -0.429 0.046) 0.480 7.345 ( 0.108 -0.132 -0.099) 0.197 7.366 ( 0.609 1.618 -0.781) 1.897 7.425 ( 0.698 -0.260 -0.867) 1.143 7.522 ( 0.435 0.611 -0.285) 0.803 7.902 ( 1.482 0.352 4.153) 4.424 8.389 ( 0.903 0.759 1.950) 2.279 8.483 ( 2.061 -1.176 -1.040) 2.591 8.588 ( -2.270 3.467 -1.622) 4.451 8.740 ( -0.241 -3.685 -1.021) 3.831 8.823 ( -0.449 0.669 -2.293) 2.430 8.964 ( -1.789 -3.545 -4.421) 5.943 8.981 ( -1.462 3.439 2.304) 4.390 9.196 ( 0.849 5.141 -4.398) 6.818 9.373 ( 1.383 -5.477 3.158) 6.472 9.439 ( 1.245 -1.372 2.591) 3.185 9.567 ( -1.762 2.122 3.689) 4.606 9.971 ( 1.571 0.246 2.778) 3.201 19.362 ( -0.010 0.003 0.187) 0.188 20.262 ( -0.019 0.028 -0.026) 0.042 20.264 ( -0.005 -0.029 -0.087) 0.092 ======================= Grid point 9 (7/30) ======================= q-point: ( 0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -4.871 -1.802 -0.389) 5.208 0.671 ( 6.302 -2.683 0.680) 6.883 0.812 ( -2.061 5.577 4.597) 7.516 0.928 ( 0.924 2.265 -6.290) 6.749 1.125 ( -1.108 10.333 -0.930) 10.434 1.194 ( 1.887 -6.383 -3.280) 7.421 1.464 ( 0.960 0.338 -2.398) 2.605 1.528 ( -1.638 2.018 -2.192) 3.400 1.634 ( 0.464 1.204 0.906) 1.577 1.933 ( -1.144 -1.580 6.593) 6.876 2.045 ( -0.576 -1.902 7.782) 8.032 2.243 ( 1.118 5.038 -5.024) 7.202 2.476 ( 0.249 0.219 0.578) 0.667 2.492 ( -0.241 0.302 0.741) 0.835 2.798 ( -0.200 -1.424 -0.545) 1.538 2.921 ( 0.108 0.682 0.682) 0.970 3.277 ( 0.529 -0.263 -0.732) 0.941 3.323 ( -0.817 -0.753 -0.262) 1.141 3.373 ( 0.713 -0.896 -0.176) 1.159 3.465 ( -0.186 -0.723 2.388) 2.502 3.516 ( -0.053 -0.951 2.263) 2.455 3.593 ( 0.745 1.241 1.228) 1.898 3.622 ( -0.446 -2.208 -0.930) 2.437 3.697 ( -0.493 -1.087 1.060) 1.597 3.742 ( -0.482 0.161 -0.547) 0.746 3.837 ( 0.909 -0.204 -0.567) 1.091 3.843 ( 1.137 -0.430 0.099) 1.220 3.869 ( -1.845 -1.118 -0.678) 2.262 4.198 ( 0.870 -0.390 -0.685) 1.174 4.361 ( 0.662 0.241 -0.267) 0.753 4.380 ( -0.750 0.283 0.039) 0.803 4.452 ( -0.974 0.438 -0.006) 1.069 4.483 ( 0.561 1.506 -0.382) 1.652 4.548 ( -0.484 0.799 -0.762) 1.206 4.634 ( 0.658 -2.018 1.515) 2.608 4.667 ( -0.192 1.302 -1.646) 2.108 4.723 ( 0.602 0.255 0.133) 0.667 4.769 ( -0.355 -0.126 0.003) 0.376 4.969 ( 0.491 -0.422 0.338) 0.730 5.015 ( -0.305 0.161 0.378) 0.512 5.125 ( -0.061 -0.081 0.441) 0.453 5.176 ( 0.137 -0.219 0.967) 1.001 5.221 ( -0.893 0.578 -0.064) 1.066 5.428 ( 0.103 0.853 3.454) 3.559 5.656 ( -0.298 0.037 20.368) 20.370 6.179 ( -0.058 -0.180 -5.270) 5.274 6.231 ( 0.236 -0.241 -18.153) 18.156 6.552 ( 0.345 0.086 -0.274) 0.449 6.613 ( 0.260 -0.611 -0.632) 0.917 6.724 ( -0.155 -0.143 -2.064) 2.075 6.742 ( 0.572 -0.657 -0.344) 0.936 6.797 ( -0.432 -0.318 -0.269) 0.600 6.842 ( 0.094 -0.255 0.349) 0.442 6.997 ( -0.178 0.613 -0.134) 0.653 7.076 ( 0.019 0.464 2.913) 2.950 7.248 ( -0.522 -0.781 0.358) 1.005 7.311 ( 0.080 1.429 -0.089) 1.434 7.316 ( 0.149 -0.737 -0.562) 0.939 7.344 ( 0.024 -0.112 -0.096) 0.149 7.373 ( 0.310 -0.495 -0.704) 0.914 7.414 ( -0.123 -0.095 -0.051) 0.164 7.526 ( -0.047 -0.232 -0.062) 0.245 7.968 ( 0.019 -1.563 1.237) 1.993 8.445 ( -0.508 -0.827 2.159) 2.367 8.458 ( 0.443 -0.972 0.439) 1.155 8.570 ( -0.409 1.183 -3.798) 3.999 8.711 ( 0.882 1.123 1.587) 2.135 8.796 ( 0.416 -0.352 -1.991) 2.064 8.816 ( -0.996 1.057 -1.735) 2.263 9.074 ( 0.364 1.023 0.946) 1.440 9.211 ( -1.015 -0.554 -2.007) 2.316 9.330 ( 0.415 -0.997 1.208) 1.621 9.473 ( 0.509 -0.327 1.413) 1.537 9.642 ( -0.189 0.373 1.466) 1.524 10.027 ( 0.006 -0.901 1.704) 1.928 19.365 ( -0.000 0.003 0.115) 0.116 20.262 ( 0.006 0.010 -0.027) 0.029 20.262 ( -0.007 0.007 -0.038) 0.039 ======================= Grid point 10 (8/30) ======================= q-point: (-0.55 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -2.192 4.135 -3.415) 5.794 0.647 ( 3.392 -5.120 1.545) 6.332 0.921 ( -1.221 -0.073 -2.202) 2.519 1.003 ( 0.684 4.188 -6.255) 7.559 1.146 ( -0.377 -7.515 -6.665) 10.052 1.304 ( -5.188 3.747 2.803) 6.986 1.383 ( 0.505 4.624 0.296) 4.661 1.488 ( 0.537 1.771 -8.690) 8.885 1.742 ( 2.980 -9.033 -1.877) 9.695 1.866 ( 6.975 -0.674 7.627) 10.358 1.995 ( 0.275 -2.117 5.081) 5.511 2.314 ( -4.621 4.224 -6.553) 9.063 2.479 ( -0.745 0.444 1.101) 1.401 2.490 ( 0.071 0.067 -0.192) 0.216 2.785 ( 1.092 -0.797 1.785) 2.239 2.931 ( 0.062 -0.121 -0.357) 0.382 3.281 ( -0.378 -0.339 0.016) 0.508 3.319 ( 1.217 0.742 1.206) 1.867 3.344 ( -0.024 -1.822 0.034) 1.823 3.467 ( 0.880 -1.047 2.871) 3.180 3.485 ( 1.547 -0.738 3.108) 3.549 3.579 ( 0.809 -0.832 -0.140) 1.169 3.637 ( -1.921 0.301 2.538) 3.197 3.691 ( 1.167 0.454 1.797) 2.190 3.747 ( 0.640 -0.542 0.087) 0.843 3.810 ( 2.022 -1.487 -2.027) 3.227 3.832 ( -0.178 -0.915 3.720) 3.835 3.865 ( 0.957 -0.436 -0.230) 1.077 4.200 ( -4.380 3.761 0.117) 5.774 4.347 ( -0.111 -0.030 -1.173) 1.179 4.410 ( -0.999 1.071 -0.034) 1.465 4.452 ( 1.061 0.231 -0.517) 1.202 4.507 ( -1.569 -0.458 -1.373) 2.135 4.530 ( 0.709 1.272 -3.149) 3.469 4.611 ( 1.116 -1.748 1.581) 2.608 4.679 ( -1.630 0.764 1.080) 2.099 4.732 ( -1.054 1.523 -1.642) 2.475 4.790 ( 1.445 -1.417 -0.261) 2.040 4.990 ( -1.819 -0.564 0.478) 1.963 5.017 ( 2.356 0.632 1.828) 3.048 5.135 ( 1.705 -0.869 0.157) 1.920 5.152 ( 0.392 -1.127 1.405) 1.843 5.241 ( -4.676 4.287 -0.555) 6.368 5.398 ( -3.655 3.785 -0.369) 5.275 5.650 ( -0.776 1.032 22.184) 22.222 6.179 ( -0.492 0.467 -0.051) 0.680 6.213 ( 0.277 -0.326 -23.161) 23.165 6.595 ( -0.013 -1.150 -0.234) 1.173 6.660 ( 1.409 -2.058 -0.138) 2.498 6.691 ( 2.984 -0.157 0.042) 2.989 6.756 ( -0.582 -1.835 -0.637) 2.028 6.775 ( 0.257 0.256 0.290) 0.465 6.783 ( 0.359 -0.195 -0.565) 0.697 7.018 ( 1.192 -0.854 -0.509) 1.553 7.083 ( -0.851 0.810 2.677) 2.923 7.245 ( -0.041 0.268 1.111) 1.144 7.306 ( 0.665 -0.766 -1.234) 1.597 7.329 ( 0.209 0.012 0.097) 0.230 7.335 ( 0.554 -0.278 -0.167) 0.642 7.380 ( -1.464 0.068 -0.049) 1.466 7.401 ( 0.404 0.398 0.030) 0.568 7.522 ( -0.338 0.374 0.216) 0.549 7.949 ( 0.104 -0.115 2.855) 2.859 8.438 ( 0.255 0.078 3.192) 3.203 8.445 ( 0.464 -0.689 1.417) 1.643 8.574 ( -1.866 2.115 -4.446) 5.265 8.757 ( 0.019 -0.659 1.198) 1.368 8.786 ( -0.477 0.401 -1.630) 1.745 8.886 ( 2.295 0.523 -5.057) 5.578 8.957 ( -0.285 -3.450 -1.031) 3.613 9.220 ( -3.720 6.923 0.986) 7.920 9.372 ( 1.663 -3.314 1.537) 4.014 9.484 ( 0.881 -1.555 2.291) 2.905 9.624 ( 0.135 0.337 0.363) 0.513 10.012 ( 0.371 -0.380 2.861) 2.910 19.365 ( -0.008 0.008 0.111) 0.112 20.262 ( -0.012 0.009 -0.018) 0.023 20.263 ( 0.010 -0.006 -0.067) 0.068 ======================= Grid point 12 (9/30) ======================= q-point: ( 0.45 -0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 4.091 -3.188 -2.421) 5.724 0.702 ( -5.933 3.325 4.232) 8.010 0.840 ( 0.610 2.512 -4.734) 5.394 0.946 ( -1.440 -0.636 3.548) 3.882 0.986 ( -5.296 6.686 5.099) 9.938 1.323 ( 0.329 -4.971 4.939) 7.015 1.381 ( 4.099 -1.621 -3.136) 5.410 1.441 ( -2.863 1.821 -4.147) 5.358 1.672 ( -6.475 8.359 3.516) 11.143 1.908 ( -4.678 4.082 10.720) 12.388 2.077 ( 1.283 3.055 -7.466) 8.168 2.171 ( 0.820 -4.417 6.201) 7.658 2.470 ( 0.161 -0.345 1.407) 1.457 2.487 ( -0.108 0.372 0.441) 0.587 2.822 ( 0.563 -0.426 -1.675) 1.818 2.913 ( -0.939 0.773 1.130) 1.660 3.289 ( 0.002 -0.649 -0.822) 1.047 3.336 ( 1.238 -0.044 -0.483) 1.330 3.374 ( -0.550 -0.288 -2.532) 2.607 3.488 ( 0.608 0.824 1.169) 1.554 3.508 ( -1.551 -0.530 1.303) 2.094 3.572 ( -0.707 1.139 0.398) 1.399 3.671 ( 2.765 -1.856 -0.895) 3.448 3.714 ( 0.375 -1.224 -0.372) 1.333 3.752 ( -0.184 3.003 -0.633) 3.074 3.784 ( -2.485 0.188 0.013) 2.492 3.858 ( 1.108 -1.728 -0.164) 2.060 3.913 ( 0.317 0.645 -3.174) 3.255 4.206 ( 3.870 -4.884 -0.415) 6.245 4.340 ( -0.169 -0.434 -0.512) 0.692 4.414 ( 0.478 2.097 1.050) 2.393 4.437 ( -1.061 0.151 0.101) 1.077 4.473 ( -1.089 0.224 1.769) 2.089 4.490 ( 0.408 -0.099 -0.016) 0.420 4.647 ( -1.232 1.874 -1.930) 2.959 4.677 ( 0.303 -0.555 1.071) 1.244 4.712 ( 1.776 -2.430 0.498) 3.050 4.793 ( -1.330 1.409 -0.530) 2.009 4.997 ( 1.378 0.586 -0.028) 1.498 5.030 ( -1.208 -2.987 0.464) 3.256 5.123 ( -0.247 1.205 1.326) 1.808 5.164 ( -1.023 1.049 0.451) 1.533 5.226 ( 4.698 -2.027 0.713) 5.166 5.368 ( 2.663 -3.380 2.519) 4.986 5.648 ( 1.137 -0.897 21.981) 22.029 6.181 ( 0.564 -0.495 -0.319) 0.815 6.225 ( -0.054 -0.254 -23.641) 23.643 6.604 ( 0.316 1.185 -1.076) 1.632 6.673 ( -4.109 0.671 -1.596) 4.459 6.699 ( -1.979 0.357 -0.688) 2.126 6.769 ( 0.763 3.040 -1.184) 3.351 6.777 ( 0.281 -1.718 -0.400) 1.786 6.786 ( 0.697 0.010 -0.828) 1.083 7.006 ( -0.919 0.764 0.630) 1.351 7.070 ( 0.346 -0.334 3.573) 3.605 7.262 ( 0.902 0.297 -0.472) 1.061 7.302 ( -1.035 0.108 -0.771) 1.295 7.332 ( -0.522 -0.010 0.085) 0.529 7.333 ( -0.090 0.440 -0.283) 0.531 7.378 ( 0.889 -0.871 0.117) 1.250 7.411 ( 0.097 -0.087 -0.899) 0.909 7.528 ( 0.694 -0.635 -0.431) 1.035 7.993 ( 1.715 -1.744 -1.148) 2.702 8.453 ( 1.017 -0.580 1.776) 2.127 8.498 ( -0.936 -0.696 -1.755) 2.107 8.517 ( 2.278 -0.639 -0.635) 2.450 8.744 ( -2.322 0.722 1.438) 2.825 8.788 ( -0.082 -0.383 -0.077) 0.399 8.845 ( -0.860 2.283 -2.327) 3.371 8.946 ( -1.472 2.795 0.482) 3.195 9.229 ( 5.145 -6.985 -0.433) 8.686 9.397 ( -0.897 2.704 -0.475) 2.888 9.501 ( -1.710 0.448 0.554) 1.852 9.604 ( -0.030 0.306 2.339) 2.359 10.038 ( 0.522 -0.528 0.509) 0.900 19.365 ( 0.006 -0.006 0.120) 0.120 20.262 ( -0.000 -0.002 0.007) 0.008 20.262 ( -0.015 0.019 -0.049) 0.054 ======================= Grid point 13 (10/30) ======================= q-point: (-0.32 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.178 -2.250 0.361) 2.286 0.637 ( -0.610 -4.840 -1.199) 5.024 0.809 ( 1.058 1.959 -3.944) 4.529 0.921 ( 0.128 -7.745 -0.987) 7.808 0.943 ( -0.656 5.894 -2.895) 6.599 1.355 ( -0.407 7.898 -1.240) 8.005 1.418 ( -0.969 -5.054 -1.020) 5.246 1.449 ( -1.643 -2.807 1.339) 3.517 1.549 ( 2.771 -6.248 -2.932) 7.438 1.843 ( -0.243 -7.426 -13.478) 15.390 2.057 ( 0.835 -1.824 9.899) 10.100 2.213 ( -0.653 1.933 -9.282) 9.503 2.476 ( -0.186 0.102 -0.913) 0.937 2.483 ( 0.225 -0.431 -1.183) 1.279 2.827 ( 0.050 1.143 2.905) 3.122 2.901 ( -0.077 -0.925 -1.431) 1.706 3.294 ( -0.233 1.194 1.466) 1.905 3.345 ( 0.602 1.099 1.671) 2.089 3.370 ( -0.450 -0.717 1.646) 1.851 3.482 ( 0.239 0.668 -1.093) 1.303 3.507 ( -0.528 -1.247 -0.799) 1.573 3.560 ( 0.252 -1.438 -0.147) 1.467 3.697 ( 0.568 3.373 1.205) 3.627 3.713 ( -0.333 0.307 0.676) 0.814 3.738 ( 0.431 -0.197 0.507) 0.694 3.774 ( -0.507 -2.926 0.226) 2.978 3.885 ( -1.141 1.925 1.861) 2.910 3.899 ( 1.253 1.044 2.744) 3.192 4.266 ( -0.529 4.700 0.966) 4.827 4.350 ( -0.534 -0.633 0.121) 0.837 4.391 ( 1.401 0.270 -1.253) 1.899 4.426 ( -0.149 -1.453 -0.770) 1.651 4.456 ( -0.453 -0.410 -1.998) 2.090 4.509 ( 0.087 -2.708 -0.875) 2.847 4.633 ( 0.234 -1.126 1.993) 2.301 4.678 ( -0.139 1.876 -1.208) 2.235 4.746 ( -0.399 1.092 0.169) 1.175 4.764 ( 0.228 -0.563 0.447) 0.754 4.999 ( 0.721 2.085 0.154) 2.211 5.046 ( -1.772 2.537 -0.343) 3.113 5.113 ( 0.517 -0.708 -0.183) 0.896 5.148 ( 0.049 -2.158 -0.756) 2.287 5.265 ( 0.867 3.375 -1.326) 3.728 5.427 ( -0.122 1.019 -6.222) 6.306 5.671 ( 0.180 1.678 -18.254) 18.332 6.191 ( 0.111 0.807 2.445) 2.577 6.229 ( -0.242 -0.168 21.441) 21.443 6.557 ( 0.383 0.326 -0.291) 0.581 6.624 ( -1.267 -0.656 1.623) 2.161 6.706 ( -0.157 -2.600 1.302) 2.912 6.768 ( 0.907 -2.685 1.572) 3.240 6.781 ( -0.026 1.434 0.783) 1.634 6.802 ( -0.030 -0.086 0.833) 0.838 6.989 ( -0.068 -0.729 -0.534) 0.907 7.076 ( 0.008 0.364 -3.997) 4.013 7.275 ( 0.875 1.418 1.002) 1.944 7.287 ( -0.821 -0.134 0.437) 0.939 7.324 ( -0.033 0.040 0.099) 0.112 7.335 ( 0.007 -0.764 0.156) 0.780 7.393 ( 0.107 0.642 0.691) 0.949 7.406 ( -0.117 -0.646 0.177) 0.680 7.538 ( 0.023 0.672 0.648) 0.934 8.017 ( -0.013 2.622 2.857) 3.878 8.471 ( 0.845 1.439 -1.169) 2.038 8.481 ( -1.023 0.974 1.406) 1.993 8.554 ( 0.499 -0.302 1.060) 1.209 8.711 ( -1.051 1.212 -2.303) 2.806 8.798 ( 0.438 -0.174 0.728) 0.867 8.806 ( 0.205 0.005 0.551) 0.588 8.941 ( 0.531 -7.221 -0.305) 7.247 9.322 ( -3.807 4.149 1.034) 5.725 9.363 ( 4.227 3.865 0.607) 5.760 9.472 ( -0.901 -0.352 -0.710) 1.200 9.605 ( 0.079 -3.111 -2.063) 3.734 10.044 ( -0.002 0.598 0.017) 0.598 19.365 ( -0.000 0.010 -0.120) 0.121 20.262 ( -0.003 -0.007 0.009) 0.012 20.262 ( 0.004 -0.017 0.019) 0.026 ======================= Grid point 15 (11/30) ======================= q-point: (-0.32 -0.08 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -0.191 -6.896 3.344) 7.666 0.717 ( -2.028 4.211 -5.492) 7.211 0.905 ( 1.349 2.289 2.925) 3.952 0.948 ( 3.022 4.747 3.687) 6.728 1.159 ( 8.096 1.885 -4.668) 9.534 1.195 ( -5.105 0.831 2.029) 5.556 1.375 ( 0.443 -5.196 -0.059) 5.215 1.502 ( 1.475 0.241 6.870) 7.030 1.777 ( 0.817 7.846 -2.698) 8.337 1.976 ( 1.654 1.869 -6.777) 7.223 2.036 ( -7.243 -1.764 -5.105) 9.035 2.186 ( 6.294 -3.040 6.698) 9.681 2.468 ( 0.190 -0.341 -1.421) 1.473 2.492 ( 0.036 -0.116 0.027) 0.124 2.808 ( -0.875 0.497 -0.257) 1.039 2.927 ( 0.450 0.564 -0.510) 0.884 3.278 ( -0.196 0.784 -0.482) 0.941 3.337 ( 0.081 -0.222 -0.176) 0.295 3.355 ( -1.397 -0.204 1.502) 2.061 3.486 ( -0.973 1.713 -1.710) 2.609 3.513 ( 0.378 -0.266 -2.171) 2.219 3.584 ( -0.160 -0.451 -1.611) 1.680 3.629 ( -1.290 0.022 0.433) 1.361 3.700 ( -0.111 -0.240 -0.608) 0.663 3.770 ( -1.092 1.536 0.844) 2.065 3.817 ( 1.561 -0.808 1.193) 2.125 3.835 ( -0.406 0.671 -2.331) 2.459 3.903 ( -1.666 1.221 1.927) 2.825 4.134 ( -0.088 -4.038 -0.462) 4.065 4.339 ( 0.391 -0.772 0.594) 1.050 4.408 ( -1.075 0.887 -0.210) 1.410 4.466 ( 1.581 -1.187 -0.319) 2.002 4.475 ( 0.170 0.917 0.474) 1.046 4.520 ( 1.648 -1.560 2.338) 3.259 4.649 ( -2.038 1.549 -1.627) 3.033 4.664 ( -0.869 -1.684 -1.279) 2.286 4.700 ( 2.078 0.084 1.587) 2.616 4.808 ( -0.116 1.920 0.303) 1.947 4.971 ( -0.689 1.180 -1.225) 1.835 5.035 ( 1.389 0.695 0.211) 1.568 5.142 ( 0.470 1.529 -0.828) 1.801 5.173 ( 0.149 -1.775 -0.711) 1.918 5.186 ( -1.657 -2.744 0.729) 3.288 5.343 ( 1.159 -5.288 -0.005) 5.414 5.641 ( 0.095 -0.904 -23.317) 23.335 6.174 ( -0.064 -0.288 0.778) 0.832 6.222 ( -0.230 -0.121 22.877) 22.879 6.604 ( -0.632 0.401 0.766) 1.071 6.660 ( -0.355 5.482 0.031) 5.494 6.717 ( 0.875 -0.778 0.541) 1.290 6.739 ( -0.719 0.947 0.601) 1.332 6.787 ( -0.092 -0.792 0.685) 1.051 6.827 ( -0.710 -0.771 0.044) 1.049 7.017 ( 0.784 0.630 0.267) 1.041 7.069 ( 0.305 -0.469 -2.890) 2.943 7.262 ( -1.156 0.996 0.281) 1.552 7.319 ( 1.456 0.593 -0.007) 1.573 7.326 ( -0.176 1.017 0.083) 1.035 7.342 ( 0.162 -0.248 0.041) 0.299 7.354 ( -0.839 -1.019 0.183) 1.333 7.408 ( -0.156 -0.881 0.657) 1.110 7.518 ( -0.154 -0.623 0.116) 0.652 7.960 ( -1.038 -0.501 -1.285) 1.726 8.444 ( -0.306 -0.466 -2.986) 3.037 8.464 ( -1.315 0.925 0.308) 1.637 8.536 ( 1.447 -2.341 3.338) 4.326 8.756 ( 0.335 3.473 -2.820) 4.487 8.780 ( -0.076 -0.400 1.616) 1.667 8.871 ( 1.248 3.614 4.304) 5.757 9.023 ( -1.465 -3.869 -1.427) 4.376 9.124 ( 1.629 -5.862 2.170) 6.459 9.418 ( -1.243 5.705 -0.940) 5.914 9.494 ( -0.389 1.631 -2.194) 2.762 9.618 ( 0.686 -2.442 -1.089) 2.760 10.024 ( -0.653 -0.203 -1.740) 1.869 19.365 ( 0.002 -0.004 -0.115) 0.115 20.262 ( 0.007 -0.008 -0.004) 0.012 20.263 ( 0.004 0.012 0.069) 0.071 ======================= Grid point 16 (12/30) ======================= q-point: (-0.32 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 5.099 0.526 2.145) 5.557 0.751 ( -1.187 3.213 -3.249) 4.721 0.888 ( -6.601 -5.578 2.911) 9.119 0.951 ( -1.145 1.103 1.882) 2.464 1.129 ( -1.319 -8.254 -1.128) 8.434 1.253 ( -1.859 3.971 1.344) 4.586 1.379 ( 7.039 -0.886 -1.247) 7.203 1.484 ( -1.745 0.294 7.092) 7.309 1.791 ( -8.507 -3.872 -0.948) 9.395 1.942 ( -1.470 5.296 -5.846) 8.024 2.017 ( 1.663 -0.495 -8.644) 8.817 2.218 ( 3.200 -3.752 7.302) 8.811 2.471 ( 0.555 -0.249 -1.648) 1.756 2.489 ( -0.092 -0.078 0.156) 0.197 2.804 ( -0.647 0.954 -0.484) 1.250 2.929 ( -0.479 -0.403 -0.420) 0.754 3.295 ( -1.009 0.058 1.026) 1.441 3.309 ( 0.407 0.591 -1.430) 1.600 3.376 ( 0.532 0.696 1.956) 2.143 3.478 ( -1.416 0.196 -2.346) 2.747 3.516 ( -0.178 1.380 -1.890) 2.347 3.597 ( 1.042 -0.282 -0.427) 1.161 3.623 ( -0.469 -0.003 0.030) 0.470 3.690 ( -0.059 1.091 -1.574) 1.916 3.753 ( -1.659 0.022 -0.272) 1.682 3.824 ( 1.602 0.214 0.610) 1.727 3.854 ( -0.250 -0.806 -1.570) 1.783 3.886 ( -2.445 1.938 2.132) 3.778 4.149 ( 4.640 0.243 1.099) 4.774 4.346 ( 1.067 -0.178 1.220) 1.631 4.400 ( -1.335 0.295 -1.164) 1.795 4.442 ( -0.002 -0.083 -1.051) 1.054 4.498 ( -0.413 -1.814 1.988) 2.723 4.509 ( 1.613 -0.541 0.390) 1.746 4.655 ( -0.777 1.585 -1.617) 2.394 4.672 ( 1.142 0.281 -0.003) 1.176 4.693 ( 0.382 -1.398 1.359) 1.987 4.807 ( -2.019 0.068 0.231) 2.034 4.991 ( -1.950 -0.929 0.652) 2.256 5.022 ( -0.031 2.078 -1.100) 2.352 5.136 ( -0.318 -1.358 -0.694) 1.558 5.159 ( 3.160 0.145 -1.657) 3.571 5.184 ( -0.227 -0.251 -0.443) 0.557 5.347 ( 5.331 -0.624 0.474) 5.388 5.638 ( 0.666 -0.084 -23.551) 23.560 6.174 ( 0.233 0.038 1.386) 1.406 6.224 ( 0.324 0.319 22.389) 22.394 6.602 ( -0.601 -0.149 0.613) 0.871 6.669 ( -4.047 0.626 1.060) 4.230 6.723 ( -0.854 1.904 1.394) 2.509 6.749 ( 0.202 -0.560 1.207) 1.346 6.774 ( 0.385 0.080 -0.475) 0.617 6.828 ( 0.873 -0.471 0.165) 1.005 7.014 ( -0.731 -0.419 -0.067) 0.845 7.069 ( 0.507 -0.332 -2.881) 2.944 7.248 ( -1.072 0.411 -0.854) 1.431 7.321 ( -0.549 -0.496 0.175) 0.760 7.330 ( -0.947 0.552 0.311) 1.140 7.344 ( 0.029 0.431 0.138) 0.454 7.363 ( 1.016 -0.717 0.965) 1.574 7.403 ( 1.022 0.446 0.288) 1.151 7.517 ( 0.585 0.142 0.036) 0.603 7.961 ( 0.514 1.046 -1.254) 1.712 8.439 ( 0.077 0.291 -2.854) 2.870 8.469 ( -0.587 1.479 0.195) 1.603 8.531 ( 2.061 -1.612 2.780) 3.818 8.760 ( -1.320 -0.158 -0.532) 1.432 8.804 ( -1.209 1.299 -0.782) 1.939 8.841 ( -3.389 -1.855 3.885) 5.479 9.039 ( 3.149 -3.843 0.588) 5.003 9.108 ( 5.664 3.585 0.375) 6.714 9.415 ( -5.169 0.197 -0.911) 5.252 9.510 ( -1.959 0.647 -0.956) 2.274 9.611 ( 2.652 -0.594 -1.666) 3.187 10.024 ( 0.207 0.651 -1.727) 1.857 19.365 ( 0.004 -0.002 -0.115) 0.115 20.262 ( 0.011 -0.007 -0.003) 0.013 20.263 ( -0.016 -0.004 0.066) 0.068 ======================= Grid point 17 (13/30) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 0.000 0.000 -15.690) 15.690 0.339 ( 0.000 0.000 -15.690) 15.690 0.793 ( 0.000 0.000 -28.194) 28.194 0.916 ( -0.000 -0.000 5.218) 5.218 0.916 ( -0.000 -0.000 5.218) 5.218 1.328 ( -0.000 -0.000 0.666) 0.666 1.328 ( -0.000 -0.000 0.666) 0.666 1.407 ( 0.000 0.000 -5.743) 5.743 1.508 ( -0.000 -0.000 2.848) 2.848 1.508 ( -0.000 -0.000 2.848) 2.848 1.933 ( 0.000 0.000 -16.415) 16.415 2.248 ( -0.000 -0.000 7.630) 7.630 2.447 ( 0.000 0.000 -1.533) 1.533 2.447 ( 0.000 0.000 -1.533) 1.533 2.873 ( 0.000 0.000 -0.458) 0.458 2.902 ( -0.000 -0.000 2.017) 2.017 3.355 ( -0.000 -0.000 1.695) 1.695 3.390 ( -0.000 -0.000 0.285) 0.285 3.390 ( -0.000 -0.000 0.285) 0.285 3.440 ( 0.000 0.000 -2.804) 2.804 3.440 ( 0.000 0.000 -2.804) 2.804 3.570 ( -0.000 -0.000 2.753) 2.753 3.737 ( 0.000 0.000 -1.522) 1.522 3.738 ( -0.000 -0.000 2.053) 2.053 3.738 ( -0.000 -0.000 2.053) 2.053 3.768 ( 0.000 0.000 -0.621) 0.621 3.949 ( -0.000 -0.000 0.472) 0.472 3.949 ( -0.000 -0.000 0.472) 0.472 4.343 ( 0.000 0.000 -1.892) 1.892 4.363 ( -0.000 -0.000 1.218) 1.218 4.363 ( -0.000 -0.000 1.218) 1.218 4.416 ( -0.000 -0.000 0.418) 0.418 4.416 ( 0.000 0.000 -1.143) 1.143 4.416 ( 0.000 0.000 -1.143) 1.143 4.665 ( -0.000 -0.000 1.735) 1.735 4.679 ( 0.000 0.000 -0.607) 0.607 4.774 ( -0.000 -0.000 1.010) 1.010 4.774 ( -0.000 -0.000 1.010) 1.010 5.009 ( 0.000 0.000 -1.788) 1.788 5.062 ( 0.000 0.000 -6.153) 6.153 5.095 ( 0.000 0.000 -0.624) 0.624 5.095 ( 0.000 0.000 -0.624) 0.624 5.175 ( 0.000 0.000 -7.534) 7.534 5.273 ( 0.000 0.000 -1.341) 1.341 5.641 ( -0.000 -0.000 0.733) 0.733 6.209 ( -0.000 -0.000 0.173) 0.173 6.544 ( 0.000 0.000 -0.666) 0.666 6.544 ( 0.000 0.000 -0.666) 0.666 6.622 ( -0.000 -0.000 13.162) 13.162 6.710 ( -0.000 -0.000 1.288) 1.288 6.820 ( -0.000 -0.000 0.850) 0.850 6.820 ( -0.000 -0.000 0.850) 0.850 6.833 ( -0.000 -0.000 3.227) 3.227 6.964 ( 0.000 0.000 -0.506) 0.506 6.977 ( 0.000 0.000 -4.270) 4.270 7.311 ( -0.000 -0.000 0.578) 0.578 7.327 ( -0.000 -0.000 0.205) 0.205 7.327 ( -0.000 -0.000 0.205) 0.205 7.328 ( -0.000 -0.000 1.373) 1.373 7.399 ( -0.000 -0.000 0.059) 0.059 7.399 ( -0.000 -0.000 0.059) 0.059 7.567 ( -0.000 -0.000 0.813) 0.813 8.196 ( -0.000 -0.000 7.382) 7.382 8.496 ( 0.000 0.000 -0.648) 0.648 8.496 ( 0.000 0.000 -0.648) 0.648 8.513 ( 0.000 0.000 -2.013) 2.013 8.717 ( 0.000 0.000 -1.020) 1.020 8.823 ( -0.000 -0.000 2.350) 2.350 8.823 ( -0.000 -0.000 2.350) 2.350 8.853 ( -0.000 -0.000 0.644) 0.644 9.431 ( -0.000 -0.000 3.046) 3.046 9.435 ( 0.000 0.000 -1.891) 1.891 9.435 ( 0.000 0.000 -1.891) 1.891 9.479 ( 0.000 0.000 -2.201) 2.201 10.038 ( 0.000 0.000 -1.651) 1.651 19.362 ( 0.000 0.000 -0.194) 0.194 20.262 ( -0.000 -0.000 0.028) 0.028 20.262 ( -0.000 -0.000 0.028) 0.028 ======================= Grid point 18 (14/30) ======================= q-point: (-0.10 -0.10 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 4.083 1.689 -6.567) 7.915 0.586 ( 6.815 6.125 -6.835) 11.432 0.826 ( -0.397 5.914 -5.008) 7.760 0.953 ( 1.939 -4.469 3.951) 6.273 0.991 ( 2.516 6.038 0.531) 6.563 1.237 ( -2.198 0.687 -5.498) 5.961 1.462 ( 0.595 -2.826 1.974) 3.498 1.481 ( 3.793 3.460 -1.095) 5.249 1.621 ( 3.684 6.021 1.325) 7.182 1.709 ( 4.322 5.748 -4.281) 8.369 1.993 ( 3.310 0.575 -4.260) 5.426 2.257 ( 0.302 0.893 4.653) 4.748 2.444 ( -0.223 -0.453 -1.083) 1.195 2.472 ( 0.873 0.819 -0.397) 1.262 2.839 ( -1.978 -2.274 -0.041) 3.014 2.893 ( 0.669 1.068 -0.730) 1.457 3.310 ( -1.656 -0.876 1.150) 2.198 3.348 ( -0.686 -2.193 0.445) 2.340 3.427 ( 0.677 0.878 1.977) 2.267 3.437 ( 0.593 -0.779 -2.374) 2.568 3.448 ( -0.533 1.648 -3.661) 4.050 3.562 ( -0.817 0.168 -0.710) 1.096 3.674 ( -1.811 -2.074 -0.414) 2.784 3.700 ( -1.552 -2.457 -1.501) 3.271 3.776 ( 2.744 -0.352 1.756) 3.277 3.815 ( 0.748 3.116 2.467) 4.044 3.863 ( -3.907 -3.690 0.058) 5.374 3.950 ( 0.067 -0.181 0.393) 0.438 4.218 ( -6.196 -2.648 0.871) 6.794 4.342 ( 1.087 0.575 -1.177) 1.702 4.398 ( 1.534 -0.359 1.292) 2.038 4.443 ( 0.760 1.410 -1.063) 1.922 4.460 ( 0.084 1.025 1.461) 1.787 4.498 ( 2.543 -0.066 0.144) 2.547 4.656 ( -0.684 -0.621 -0.752) 1.191 4.687 ( -3.630 -2.166 -2.419) 4.871 4.690 ( 1.283 1.543 1.802) 2.697 4.806 ( 1.369 0.877 0.466) 1.691 4.950 ( -1.388 0.441 -5.808) 5.988 5.019 ( 1.004 0.475 0.221) 1.133 5.091 ( -0.385 0.414 -1.554) 1.654 5.133 ( 0.470 -0.096 -2.365) 2.413 5.162 ( 0.570 -0.425 -9.902) 9.928 5.225 ( 0.069 -3.518 -0.305) 3.531 5.500 ( -3.284 -2.908 3.639) 5.700 6.185 ( -0.678 -0.406 0.203) 0.816 6.569 ( 0.145 -0.148 8.506) 8.509 6.633 ( 1.277 0.867 1.573) 2.204 6.686 ( -1.836 4.369 -0.340) 4.751 6.760 ( 4.063 1.217 1.910) 4.652 6.788 ( -1.360 -1.100 3.764) 4.150 6.805 ( -1.028 -1.284 0.991) 1.920 6.823 ( -0.183 -0.420 3.277) 3.308 6.975 ( -0.268 -0.023 -4.423) 4.431 6.995 ( 1.239 0.806 -0.368) 1.524 7.271 ( 0.796 -1.645 0.526) 1.902 7.318 ( -0.734 0.894 0.649) 1.327 7.331 ( -0.333 0.479 -0.100) 0.592 7.339 ( 0.455 0.280 0.196) 0.569 7.378 ( -0.696 -1.204 0.095) 1.394 7.432 ( 0.221 0.443 1.046) 1.157 7.538 ( -0.873 -1.011 0.535) 1.439 7.956 ( -3.440 -3.380 -5.782) 7.530 8.417 ( -1.452 -1.310 -0.674) 2.068 8.513 ( -0.919 1.593 0.137) 1.845 8.554 ( 0.628 -3.204 1.768) 3.713 8.747 ( -0.069 4.436 2.061) 4.892 8.805 ( 1.016 -1.252 1.817) 2.429 8.901 ( 4.355 -2.094 -0.167) 4.835 8.945 ( 0.270 4.629 2.585) 5.309 9.252 ( -4.038 -4.158 1.607) 6.015 9.385 ( 0.686 0.695 -1.366) 1.679 9.462 ( -0.266 1.305 -3.175) 3.443 9.534 ( 0.594 -0.140 -4.295) 4.338 10.003 ( -1.217 -1.203 -2.209) 2.795 19.362 ( -0.000 -0.000 -0.199) 0.199 20.262 ( -0.010 -0.002 0.023) 0.025 20.264 ( 0.042 0.029 0.088) 0.102 ======================= Grid point 19 (15/30) ======================= q-point: (-0.10 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.000 0.000 4.523) 4.523 0.796 ( 0.000 0.000 -13.286) 13.286 0.826 ( -0.000 -0.000 7.124) 7.124 1.022 ( -0.000 0.000 -6.039) 6.039 1.098 ( 0.000 0.000 -2.665) 2.665 1.290 ( 0.000 0.000 1.382) 1.382 1.329 ( -0.000 -0.000 9.246) 9.246 1.620 ( 0.000 0.000 -3.281) 3.281 1.721 ( 0.000 0.000 -13.988) 13.988 1.843 ( 0.000 0.000 4.268) 4.268 2.031 ( 0.000 0.000 4.190) 4.190 2.285 ( 0.000 0.000 1.380) 1.380 2.430 ( 0.000 0.000 -1.202) 1.202 2.492 ( 0.000 0.000 1.142) 1.142 2.779 ( 0.000 0.000 -1.865) 1.865 2.926 ( 0.000 0.000 -0.568) 0.568 3.276 ( 0.000 0.000 -0.852) 0.852 3.306 ( 0.000 0.000 -0.189) 0.189 3.436 ( 0.000 0.000 0.915) 0.915 3.444 ( 0.000 0.000 -0.990) 0.990 3.477 ( -0.000 0.000 -2.303) 2.303 3.544 ( 0.000 0.000 -1.553) 1.553 3.624 ( 0.000 0.000 0.100) 0.100 3.666 ( 0.000 0.000 -1.500) 1.500 3.733 ( 0.000 0.000 -3.351) 3.351 3.800 ( 0.000 0.000 0.560) 0.560 3.894 ( 0.000 0.000 2.395) 2.395 3.947 ( 0.000 0.000 0.017) 0.017 4.074 ( 0.000 0.000 0.013) 0.013 4.359 ( 0.000 0.000 2.171) 2.171 4.405 ( 0.000 -0.000 -0.969) 0.969 4.451 ( -0.000 0.000 1.556) 1.556 4.479 ( 0.000 0.000 -1.074) 1.074 4.565 ( -0.000 0.000 1.245) 1.245 4.580 ( 0.000 0.000 -3.161) 3.161 4.638 ( 0.000 0.000 -1.263) 1.263 4.751 ( 0.000 0.000 2.569) 2.569 4.838 ( 0.000 0.000 0.296) 0.296 4.980 ( 0.000 0.000 -1.658) 1.658 5.040 ( 0.000 0.000 -1.571) 1.571 5.058 ( -0.000 0.000 0.836) 0.836 5.128 ( 0.000 0.000 -1.938) 1.938 5.174 ( 0.000 0.000 -12.129) 12.129 5.191 ( 0.000 0.000 -0.515) 0.515 5.421 ( 0.000 0.000 5.167) 5.167 6.175 ( 0.000 0.000 0.241) 0.241 6.566 ( 0.000 0.000 8.711) 8.711 6.627 ( 0.000 0.000 0.961) 0.961 6.681 ( 0.000 0.000 -0.780) 0.780 6.781 ( 0.000 0.000 0.965) 0.965 6.787 ( 0.000 0.000 0.044) 0.044 6.810 ( 0.000 0.000 6.893) 6.893 6.855 ( 0.000 0.000 1.113) 1.113 6.966 ( 0.000 0.000 -5.050) 5.050 7.016 ( 0.000 0.000 0.019) 0.019 7.277 ( 0.000 0.000 -0.072) 0.072 7.324 ( 0.000 0.000 -0.213) 0.213 7.333 ( -0.000 0.000 0.239) 0.239 7.344 ( 0.000 0.000 0.189) 0.189 7.353 ( 0.000 0.000 -0.036) 0.036 7.424 ( 0.000 0.000 1.809) 1.809 7.513 ( 0.000 0.000 0.294) 0.294 7.898 ( 0.000 0.000 -3.877) 3.877 8.379 ( 0.000 0.000 -2.145) 2.145 8.517 ( 0.000 -0.000 -0.382) 0.382 8.527 ( -0.000 0.000 2.986) 2.986 8.798 ( 0.000 0.000 2.177) 2.177 8.820 ( 0.000 0.000 1.503) 1.503 8.907 ( 0.000 -0.000 -2.918) 2.918 9.034 ( 0.000 0.000 -0.148) 0.148 9.120 ( 0.000 0.000 10.044) 10.044 9.448 ( 0.000 0.000 -3.745) 3.745 9.483 ( 0.000 0.000 -4.408) 4.408 9.504 ( 0.000 -0.000 -2.093) 2.093 9.968 ( 0.000 0.000 -2.793) 2.793 19.362 ( 0.000 0.000 -0.186) 0.186 20.262 ( 0.000 0.000 0.018) 0.018 20.265 ( 0.000 0.000 0.091) 0.091 ======================= Grid point 22 (16/30) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( -0.429 14.209 -0.000) 14.215 0.366 ( -4.057 16.158 -0.000) 16.660 0.551 ( 2.347 20.944 -0.000) 21.076 0.982 ( 3.343 1.367 0.000) 3.612 0.996 ( -3.124 2.748 -0.000) 4.161 1.193 ( 3.084 -8.255 0.000) 8.813 1.495 ( -1.551 -1.652 0.000) 2.266 1.500 ( -1.036 3.232 -0.000) 3.394 1.600 ( 3.280 4.276 -0.000) 5.389 1.687 ( -1.797 5.693 -0.000) 5.969 1.839 ( 0.454 3.947 -0.000) 3.973 2.309 ( -0.256 -0.763 0.000) 0.805 2.433 ( -0.491 0.460 -0.000) 0.673 2.459 ( 0.004 1.414 -0.000) 1.414 2.860 ( -0.455 0.083 -0.000) 0.463 2.885 ( 0.525 -2.816 0.000) 2.864 3.353 ( -1.232 -1.775 0.000) 2.160 3.355 ( -0.075 -0.848 0.000) 0.852 3.384 ( 1.148 0.520 0.000) 1.261 3.416 ( 1.157 -0.846 0.000) 1.433 3.434 ( -1.086 -0.005 -0.000) 1.086 3.572 ( 0.424 -3.051 0.000) 3.081 3.690 ( -0.703 -1.051 0.000) 1.265 3.699 ( -0.483 -3.567 0.000) 3.600 3.780 ( -0.714 0.916 -0.000) 1.161 3.855 ( 0.866 0.676 0.000) 1.098 3.922 ( -1.373 -2.416 0.000) 2.779 3.938 ( 1.771 -1.863 0.000) 2.570 4.301 ( -1.159 0.457 -0.000) 1.246 4.305 ( 6.368 -4.264 0.000) 7.664 4.415 ( 2.157 1.209 0.000) 2.473 4.432 ( -6.744 -0.532 -0.000) 6.765 4.472 ( -1.977 3.899 -0.000) 4.372 4.488 ( 1.173 0.991 0.000) 1.536 4.639 ( 1.397 -1.156 0.000) 1.814 4.656 ( 0.061 -1.857 0.000) 1.858 4.701 ( 0.542 1.567 -0.000) 1.658 4.779 ( -1.303 -0.500 -0.000) 1.396 4.848 ( 0.681 4.296 -0.000) 4.350 5.004 ( -0.159 0.922 -0.000) 0.936 5.079 ( 0.053 -0.482 0.000) 0.485 5.086 ( 1.078 -0.086 0.000) 1.081 5.121 ( -0.557 0.955 -0.000) 1.106 5.251 ( -3.691 -0.943 -0.000) 3.809 5.613 ( 0.214 -2.584 0.000) 2.593 6.201 ( 0.172 -0.506 0.000) 0.534 6.552 ( 2.453 0.869 0.000) 2.602 6.656 ( -0.024 -0.072 0.000) 0.075 6.701 ( 0.033 -1.667 0.000) 1.668 6.764 ( 0.141 3.286 -0.000) 3.289 6.796 ( -0.022 -1.264 0.000) 1.264 6.841 ( -0.938 0.233 -0.000) 0.967 6.888 ( 0.940 -3.906 0.000) 4.018 6.958 ( 0.167 0.063 0.000) 0.179 6.977 ( -0.325 1.648 -0.000) 1.680 7.283 ( -1.160 -2.302 0.000) 2.578 7.328 ( 0.020 -0.098 0.000) 0.100 7.330 ( 0.887 -0.623 0.000) 1.084 7.334 ( -0.023 0.319 -0.000) 0.320 7.408 ( -1.531 0.556 -0.000) 1.629 7.425 ( 1.295 0.604 0.000) 1.429 7.560 ( -0.045 -1.279 0.000) 1.280 7.841 ( 0.000 0.113 -0.000) 0.113 8.445 ( 0.568 -2.135 0.000) 2.209 8.513 ( 0.819 0.568 0.000) 0.997 8.636 ( -4.325 0.598 -0.000) 4.366 8.673 ( 3.562 -1.659 0.000) 3.930 8.858 ( -0.008 -0.159 0.000) 0.159 8.902 ( -2.291 3.357 -0.000) 4.064 8.989 ( 0.017 1.051 -0.000) 1.051 9.215 ( 1.161 0.337 0.000) 1.209 9.399 ( -0.244 -1.089 0.000) 1.116 9.405 ( 0.236 -0.660 0.000) 0.701 9.474 ( 0.265 1.739 -0.000) 1.759 9.994 ( 0.004 -1.805 0.000) 1.805 19.359 ( -0.000 0.013 -0.000) 0.013 20.263 ( 0.014 0.022 -0.000) 0.026 20.265 ( -0.021 0.001 -0.000) 0.021 ======================= Grid point 23 (17/30) ======================= q-point: ( 0.13 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -1.361 6.898 -0.000) 7.031 0.583 ( -0.955 10.097 -0.000) 10.142 0.955 ( -0.464 1.955 -0.000) 2.009 0.990 ( -2.688 2.974 -0.000) 4.009 1.073 ( 0.242 0.045 0.000) 0.246 1.232 ( 7.288 8.083 -0.000) 10.884 1.419 ( -3.796 -4.774 0.000) 6.099 1.495 ( 1.809 2.807 -0.000) 3.339 1.668 ( -4.813 2.519 -0.000) 5.432 1.872 ( 4.751 3.794 0.000) 6.081 1.986 ( 7.313 -3.767 0.000) 8.226 2.306 ( -2.274 3.675 -0.000) 4.322 2.421 ( -0.734 -0.023 -0.000) 0.734 2.509 ( 1.083 0.943 0.000) 1.436 2.774 ( -1.421 -2.434 0.000) 2.819 2.903 ( 1.251 0.622 0.000) 1.397 3.271 ( -0.548 -2.620 0.000) 2.677 3.320 ( -1.383 -0.228 -0.000) 1.402 3.396 ( 0.177 -1.052 0.000) 1.067 3.419 ( 2.088 -1.214 0.000) 2.415 3.448 ( 2.653 -1.366 0.000) 2.984 3.542 ( -0.609 0.617 -0.000) 0.867 3.601 ( 1.413 -3.826 0.000) 4.079 3.657 ( -0.850 -0.210 -0.000) 0.875 3.747 ( -4.253 -4.318 0.000) 6.061 3.788 ( 0.815 -0.191 0.000) 0.837 3.896 ( 1.223 1.203 0.000) 1.716 3.929 ( 1.482 -2.251 0.000) 2.695 4.196 ( -7.512 -1.470 -0.000) 7.654 4.342 ( 0.965 2.352 -0.000) 2.542 4.418 ( 3.013 -0.693 0.000) 3.092 4.480 ( -1.668 1.473 0.000) 2.225 4.481 ( -1.961 1.885 0.000) 2.720 4.494 ( 0.718 0.638 0.000) 0.961 4.612 ( 0.778 -2.481 0.000) 2.600 4.633 ( -2.748 1.441 -0.000) 3.103 4.771 ( 1.162 1.899 -0.000) 2.226 4.806 ( 2.943 0.090 0.000) 2.944 4.944 ( 0.878 2.366 -0.000) 2.523 5.005 ( 1.485 -2.784 0.000) 3.155 5.077 ( -0.375 0.829 -0.000) 0.910 5.088 ( -1.906 0.169 -0.000) 1.914 5.122 ( -2.865 3.339 -0.000) 4.399 5.161 ( 1.302 -1.486 0.000) 1.976 5.541 ( -3.037 -0.096 -0.000) 3.039 6.184 ( -0.636 -0.078 -0.000) 0.641 6.638 ( -0.293 -1.102 0.000) 1.140 6.670 ( -1.014 0.608 -0.000) 1.182 6.678 ( 3.710 -1.300 0.000) 3.932 6.759 ( -1.241 -0.475 -0.000) 1.329 6.788 ( 1.101 -0.936 0.000) 1.446 6.837 ( -0.093 -0.599 0.000) 0.606 6.838 ( 1.510 -1.542 0.000) 2.158 6.959 ( -0.220 0.044 -0.000) 0.224 7.020 ( -0.032 2.240 -0.000) 2.241 7.231 ( 1.753 -1.874 0.000) 2.566 7.322 ( -0.151 -0.106 -0.000) 0.184 7.342 ( 0.316 0.095 0.000) 0.330 7.345 ( 0.500 -0.078 0.000) 0.506 7.379 ( -1.903 0.867 -0.000) 2.091 7.438 ( 0.642 -1.444 0.000) 1.580 7.524 ( -0.468 -0.665 0.000) 0.813 7.844 ( 0.021 0.088 -0.000) 0.091 8.385 ( -2.001 -1.382 -0.000) 2.432 8.481 ( 2.029 -2.984 0.000) 3.609 8.595 ( -2.906 3.344 -0.000) 4.430 8.772 ( 3.812 -1.259 0.000) 4.015 8.853 ( -0.222 0.005 -0.000) 0.222 8.916 ( -3.182 4.715 -0.000) 5.688 9.027 ( 0.279 1.433 -0.000) 1.460 9.271 ( 3.707 -2.507 0.000) 4.475 9.335 ( -1.380 -1.301 -0.000) 1.897 9.413 ( 1.256 -0.935 0.000) 1.566 9.506 ( -1.725 2.861 -0.000) 3.341 9.939 ( -0.273 -1.876 0.000) 1.895 19.360 ( -0.002 0.015 -0.000) 0.015 20.263 ( -0.045 0.023 -0.000) 0.051 20.265 ( 0.047 0.001 0.000) 0.047 ======================= Grid point 24 (18/30) ======================= q-point: ( 0.13 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -10.509 1.803 -0.000) 10.663 0.663 ( -7.326 8.041 -0.000) 10.878 0.868 ( -2.312 -2.304 -0.000) 3.264 0.945 ( -1.433 0.631 -0.000) 1.566 1.099 ( -1.062 1.059 -0.000) 1.499 1.124 ( -3.252 -12.278 0.000) 12.701 1.492 ( 0.519 5.200 -0.000) 5.226 1.523 ( -2.489 -1.409 -0.000) 2.860 1.625 ( -2.990 3.142 -0.000) 4.337 1.890 ( -3.625 -3.326 -0.000) 4.920 1.966 ( 3.391 -7.961 0.000) 8.654 2.319 ( -3.097 2.101 -0.000) 3.742 2.432 ( 0.155 1.428 -0.000) 1.436 2.506 ( -0.987 -1.330 0.000) 1.656 2.779 ( 2.546 1.720 0.000) 3.072 2.894 ( -0.686 -1.706 0.000) 1.839 3.298 ( 2.715 2.278 0.000) 3.544 3.318 ( 0.326 1.287 -0.000) 1.327 3.391 ( 1.155 -3.726 0.000) 3.901 3.396 ( 0.778 -0.419 0.000) 0.883 3.452 ( 1.592 -2.234 0.000) 2.743 3.518 ( 0.428 -0.412 0.000) 0.594 3.629 ( 2.753 -0.480 0.000) 2.794 3.653 ( 0.388 0.839 -0.000) 0.925 3.752 ( 4.429 4.706 -0.000) 6.462 3.826 ( 1.282 0.718 0.000) 1.469 3.879 ( -2.414 -2.559 0.000) 3.518 3.917 ( 1.882 -2.087 0.000) 2.810 4.129 ( 0.440 4.234 -0.000) 4.257 4.377 ( -0.660 -1.003 0.000) 1.200 4.438 ( -5.026 2.161 -0.000) 5.471 4.452 ( 1.819 -0.205 0.000) 1.831 4.488 ( -1.077 1.391 -0.000) 1.759 4.541 ( 2.739 0.623 0.000) 2.809 4.589 ( -4.059 1.163 -0.000) 4.222 4.612 ( 2.647 -1.105 0.000) 2.869 4.760 ( -2.087 -1.492 -0.000) 2.566 4.821 ( 0.302 -1.955 0.000) 1.978 4.939 ( -2.935 -1.036 -0.000) 3.113 5.009 ( 3.234 -1.363 0.000) 3.509 5.064 ( -0.551 0.767 -0.000) 0.945 5.076 ( -1.033 0.360 -0.000) 1.094 5.133 ( -1.412 1.464 -0.000) 2.034 5.228 ( 0.978 3.489 -0.000) 3.623 5.533 ( -0.206 2.968 -0.000) 2.975 6.181 ( 0.042 0.387 -0.000) 0.389 6.640 ( 1.242 0.328 0.000) 1.285 6.657 ( 0.341 -5.029 0.000) 5.041 6.667 ( -0.748 0.960 -0.000) 1.217 6.724 ( 1.920 -1.767 0.000) 2.609 6.783 ( 0.862 0.221 0.000) 0.890 6.832 ( 0.294 -0.779 0.000) 0.832 6.850 ( 0.239 0.686 -0.000) 0.727 6.956 ( -0.129 0.179 -0.000) 0.221 7.033 ( -1.530 -0.189 -0.000) 1.542 7.263 ( 3.315 -1.232 0.000) 3.537 7.322 ( 0.104 0.136 -0.000) 0.171 7.328 ( -2.334 -0.122 -0.000) 2.337 7.345 ( 0.079 -0.480 0.000) 0.486 7.375 ( 0.461 1.948 -0.000) 2.002 7.436 ( 1.061 -0.891 0.000) 1.385 7.527 ( 0.673 0.569 0.000) 0.881 7.844 ( -0.088 -0.022 -0.000) 0.091 8.369 ( 1.402 1.023 0.000) 1.735 8.493 ( 1.902 -0.758 0.000) 2.047 8.607 ( -1.796 2.673 -0.000) 3.220 8.758 ( -0.159 -3.284 0.000) 3.288 8.853 ( -0.004 0.236 -0.000) 0.237 8.947 ( -3.519 4.048 -0.000) 5.364 9.026 ( -1.425 -0.316 -0.000) 1.460 9.246 ( 2.311 -4.858 0.000) 5.379 9.336 ( 1.286 1.479 -0.000) 1.960 9.412 ( 0.941 -1.334 0.000) 1.632 9.509 ( -2.861 1.610 -0.000) 3.283 9.939 ( 1.883 0.260 0.000) 1.901 19.360 ( -0.015 0.002 -0.000) 0.015 20.263 ( -0.024 0.035 -0.000) 0.042 20.266 ( 0.002 -0.032 0.000) 0.033 ======================= Grid point 26 (19/30) ======================= q-point: ( 0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -2.751 5.875 -0.506) 6.507 0.731 ( -1.495 10.144 2.103) 10.467 0.792 ( 6.300 -0.357 -7.811) 10.041 0.969 ( -4.009 4.050 1.899) 6.007 1.114 ( 2.231 3.840 2.550) 5.121 1.226 ( 2.499 0.472 4.265) 4.966 1.548 ( -6.063 -0.146 1.442) 6.234 1.570 ( -0.147 3.064 -3.404) 4.582 1.640 ( 4.398 4.967 -3.256) 7.390 1.740 ( 3.027 4.258 6.583) 8.404 1.905 ( -3.740 -4.483 2.836) 6.491 2.330 ( 0.498 4.997 -1.901) 5.369 2.464 ( 0.637 0.377 1.132) 1.352 2.470 ( -0.782 0.765 -0.217) 1.115 2.805 ( -0.259 -3.397 0.043) 3.407 2.895 ( 0.245 1.085 1.561) 1.917 3.305 ( 1.124 -0.685 -1.763) 2.200 3.326 ( -2.056 -2.331 0.430) 3.138 3.380 ( 1.446 -1.377 0.167) 2.004 3.406 ( -0.368 -1.477 1.346) 2.032 3.446 ( 0.049 -1.463 4.026) 4.284 3.555 ( 1.245 -0.651 2.375) 2.759 3.643 ( -1.187 -1.994 0.712) 2.427 3.650 ( -0.039 -3.057 0.819) 3.165 3.771 ( -1.478 0.376 -1.959) 2.483 3.846 ( -0.584 -0.229 -0.499) 0.802 3.857 ( 2.936 -3.586 -0.678) 4.684 3.874 ( -1.619 -1.809 0.226) 2.439 4.220 ( 3.042 -0.877 -1.246) 3.403 4.362 ( -0.419 2.560 0.914) 2.750 4.385 ( -1.345 -0.340 -1.476) 2.026 4.472 ( -0.857 1.054 -1.726) 2.196 4.487 ( 0.311 3.202 0.240) 3.226 4.556 ( -1.695 1.352 0.461) 2.216 4.607 ( 0.473 -2.504 1.019) 2.745 4.680 ( 2.709 -1.048 1.800) 3.417 4.725 ( 0.160 2.783 -1.290) 3.071 4.770 ( -1.117 -0.236 -0.074) 1.144 4.955 ( 0.648 0.784 1.235) 1.600 5.000 ( -0.441 -1.120 1.022) 1.579 5.103 ( 0.415 -0.049 1.903) 1.948 5.138 ( 0.161 -0.103 3.237) 3.242 5.193 ( -0.329 1.688 7.982) 8.165 5.229 ( -2.474 0.530 0.250) 2.543 5.543 ( -0.205 0.968 -2.470) 2.660 6.193 ( 0.230 -0.132 -0.223) 0.346 6.559 ( 0.988 0.975 -1.301) 1.903 6.569 ( 0.138 -0.736 -8.376) 8.409 6.637 ( 0.434 -1.780 -1.677) 2.484 6.750 ( 1.410 -2.384 -0.368) 2.794 6.802 ( -0.733 -0.658 -0.799) 1.268 6.817 ( -0.383 -0.658 -3.225) 3.314 6.837 ( 0.277 0.429 -1.862) 1.931 6.972 ( -0.221 0.351 4.340) 4.359 7.015 ( -0.114 1.199 0.194) 1.220 7.237 ( -1.095 -1.694 0.523) 2.084 7.318 ( 0.058 0.819 -0.528) 0.976 7.326 ( 0.404 0.311 -0.351) 0.619 7.345 ( -0.032 -0.126 0.122) 0.179 7.394 ( 0.311 -1.225 -1.126) 1.693 7.416 ( -0.027 -0.248 -0.130) 0.282 7.529 ( -0.121 -0.637 -0.214) 0.683 7.908 ( 0.023 -2.335 4.464) 5.037 8.403 ( 0.378 -1.448 1.076) 1.843 8.466 ( -0.437 -2.942 -0.604) 3.035 8.652 ( -2.260 3.012 -3.478) 5.126 8.680 ( 2.594 1.688 1.030) 3.261 8.840 ( 0.584 -0.218 -1.888) 1.988 8.887 ( -2.296 2.297 -4.925) 5.899 9.046 ( 1.868 2.956 1.424) 3.776 9.252 ( -5.392 -3.915 1.402) 6.809 9.313 ( 4.820 0.283 -2.399) 5.391 9.421 ( 0.218 -1.026 3.297) 3.460 9.586 ( -0.289 1.332 3.773) 4.012 9.975 ( 0.015 -2.164 2.751) 3.500 19.362 ( -0.000 0.013 0.189) 0.189 20.263 ( 0.018 0.026 -0.044) 0.054 20.264 ( -0.022 0.010 -0.070) 0.074 ======================= Grid point 27 (20/30) ======================= q-point: ( 0.35 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -0.965 5.628 -4.155) 7.062 0.757 ( -3.886 -2.338 -10.436) 11.379 0.923 ( -1.391 5.308 1.581) 5.710 1.059 ( -1.437 3.816 0.940) 4.185 1.161 ( -1.930 -1.248 3.089) 3.850 1.268 ( -5.764 -5.958 3.094) 8.849 1.423 ( 4.263 7.616 -0.482) 8.741 1.642 ( -1.006 3.640 -3.706) 5.291 1.707 ( -1.651 -6.225 0.500) 6.460 1.768 ( 1.357 -1.233 6.688) 6.935 1.898 ( 5.963 -2.420 -3.038) 7.117 2.407 ( -3.317 3.087 -1.141) 4.672 2.451 ( -1.342 0.526 1.718) 2.242 2.487 ( 0.294 0.192 -1.163) 1.215 2.752 ( 1.381 -1.094 1.362) 2.226 2.920 ( -0.084 -0.002 1.217) 1.220 3.264 ( 0.218 0.044 1.397) 1.414 3.312 ( 0.403 -0.437 -0.025) 0.595 3.372 ( 1.255 -2.323 -1.734) 3.159 3.400 ( 1.811 -2.002 2.657) 3.788 3.412 ( 1.452 -0.725 2.939) 3.357 3.561 ( -1.260 -1.186 3.096) 3.547 3.586 ( 1.929 0.034 0.678) 2.045 3.659 ( 1.127 -0.414 1.162) 1.671 3.722 ( 0.407 -0.024 2.392) 2.426 3.792 ( 0.168 0.410 -0.265) 0.516 3.847 ( 3.139 -2.915 -1.076) 4.417 3.874 ( 1.404 -2.189 -0.613) 2.672 4.204 ( -5.143 3.008 -0.403) 5.972 4.380 ( 0.847 -0.383 -1.761) 1.991 4.416 ( -2.028 2.651 -0.256) 3.348 4.473 ( 0.167 1.131 -1.552) 1.928 4.522 ( -0.924 0.887 0.082) 1.283 4.560 ( 1.111 -0.176 0.402) 1.195 4.583 ( -0.160 -0.231 1.800) 1.821 4.659 ( -3.132 0.905 0.067) 3.261 4.770 ( -0.929 0.880 -1.887) 2.280 4.800 ( 1.425 -1.060 -0.487) 1.841 4.955 ( 3.963 -3.090 3.416) 6.077 4.988 ( -1.395 0.314 0.066) 1.431 5.109 ( 0.384 -0.004 2.103) 2.138 5.128 ( 0.938 -0.449 1.081) 1.500 5.201 ( -0.576 0.193 10.320) 10.338 5.251 ( -4.037 5.451 0.340) 6.791 5.528 ( -3.699 3.975 -3.459) 6.438 6.182 ( -0.521 0.341 -0.202) 0.654 6.562 ( 0.124 -0.252 -10.160) 10.163 6.610 ( 0.268 -0.919 -1.059) 1.428 6.660 ( 2.096 -0.931 0.234) 2.305 6.699 ( 1.014 -4.904 -0.134) 5.009 6.770 ( 0.644 0.483 0.140) 0.817 6.796 ( 1.165 -0.265 -0.624) 1.348 6.834 ( -0.632 0.387 -6.237) 6.281 6.978 ( -0.021 0.419 6.073) 6.087 7.028 ( 1.467 -1.549 -0.173) 2.141 7.227 ( 0.040 0.615 0.574) 0.842 7.322 ( 0.124 -0.225 0.001) 0.257 7.336 ( 0.512 -0.427 -0.281) 0.724 7.340 ( 0.483 0.164 -0.741) 0.900 7.382 ( -1.581 -0.279 -0.205) 1.619 7.404 ( 1.084 -0.240 -0.195) 1.127 7.520 ( -0.094 0.201 -0.012) 0.222 7.884 ( 0.391 -0.401 3.219) 3.268 8.381 ( -0.070 -0.493 2.143) 2.200 8.426 ( 2.566 -1.765 0.464) 3.148 8.655 ( -3.640 3.619 -2.630) 5.767 8.750 ( -0.317 0.149 -1.157) 1.209 8.833 ( -0.485 0.044 -2.372) 2.421 8.957 ( 2.071 3.658 -1.943) 4.631 9.031 ( -3.307 -5.338 -5.463) 8.323 9.179 ( 1.506 4.516 2.587) 5.418 9.354 ( 0.024 -2.917 0.318) 2.934 9.413 ( 1.180 -1.263 4.149) 4.494 9.595 ( -0.682 1.122 2.165) 2.532 9.942 ( 0.936 -0.958 3.332) 3.591 19.362 ( -0.010 0.010 0.181) 0.182 20.263 ( -0.035 0.029 -0.041) 0.061 20.264 ( 0.023 -0.014 -0.075) 0.080 ======================= Grid point 31 (21/30) ======================= q-point: (-0.42 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -1.589 -0.679 -2.874) 3.353 0.598 ( 1.373 -3.132 -0.682) 3.487 0.950 ( 2.038 2.345 -5.869) 6.641 0.987 ( -4.695 2.863 -3.474) 6.504 1.096 ( 4.501 1.173 -8.283) 9.500 1.341 ( 1.389 7.272 0.891) 7.457 1.450 ( -3.443 -1.798 -2.509) 4.624 1.517 ( -4.421 0.092 -5.591) 7.129 1.627 ( 6.649 -1.984 -4.244) 8.134 1.814 ( -2.492 -7.057 9.322) 11.954 1.982 ( 0.622 -4.164 3.347) 5.379 2.365 ( 0.055 4.868 -5.704) 7.499 2.485 ( 0.067 0.452 0.303) 0.548 2.494 ( 0.046 -0.087 0.069) 0.120 2.773 ( -0.131 -0.746 2.214) 2.340 2.929 ( 0.017 0.148 -0.832) 0.846 3.283 ( 0.281 0.742 -0.724) 1.074 3.314 ( -0.757 -0.222 1.511) 1.705 3.336 ( 0.710 -1.935 1.394) 2.489 3.453 ( -0.031 -0.405 3.463) 3.486 3.475 ( -0.173 -2.077 3.430) 4.013 3.567 ( -0.088 -1.492 -0.455) 1.562 3.656 ( 1.479 2.306 2.944) 4.021 3.679 ( -1.468 0.149 3.463) 3.764 3.745 ( 0.215 0.065 -1.555) 1.571 3.777 ( -0.285 -2.861 -0.193) 2.882 3.841 ( 0.433 -0.878 2.055) 2.277 3.851 ( -0.301 -1.148 1.728) 2.096 4.254 ( 0.199 4.561 0.002) 4.565 4.351 ( 0.057 -0.883 -0.419) 0.979 4.422 ( 0.095 2.405 -1.826) 3.021 4.442 ( -0.623 -0.874 -0.782) 1.328 4.506 ( 0.498 0.766 -2.558) 2.716 4.542 ( -0.430 -1.233 -1.786) 2.212 4.596 ( 0.084 -1.243 1.454) 1.915 4.698 ( 0.526 2.039 -0.552) 2.177 4.753 ( 0.082 1.124 -0.950) 1.474 4.759 ( -0.339 -0.661 -0.035) 0.744 4.986 ( 0.160 1.311 1.829) 2.256 5.018 ( -0.295 -0.150 2.095) 2.121 5.112 ( -0.373 -0.556 0.293) 0.731 5.146 ( 0.251 -2.090 0.930) 2.302 5.294 ( 0.133 4.736 -1.331) 4.922 5.459 ( -0.004 1.987 3.067) 3.654 5.668 ( -0.164 1.091 18.965) 18.997 6.186 ( 0.006 0.806 -4.661) 4.730 6.216 ( 0.001 -0.857 -18.117) 18.137 6.566 ( 1.281 1.033 -0.548) 1.734 6.607 ( -1.152 -0.281 0.175) 1.198 6.694 ( -0.473 -3.050 -0.006) 3.087 6.752 ( 0.839 -0.692 -0.828) 1.366 6.778 ( 0.162 -1.180 -0.187) 1.206 6.790 ( -0.382 -0.560 0.407) 0.791 6.996 ( -0.104 -1.252 -0.154) 1.265 7.095 ( 0.015 1.101 2.729) 2.943 7.251 ( -0.071 0.978 1.070) 1.451 7.299 ( 0.081 -0.445 -1.413) 1.483 7.324 ( -0.113 -0.097 -0.213) 0.260 7.333 ( -0.092 -0.772 0.125) 0.787 7.384 ( 0.435 0.875 0.142) 0.988 7.403 ( -0.250 -0.704 0.107) 0.754 7.527 ( -0.013 0.175 0.378) 0.417 7.949 ( 0.003 -0.283 3.494) 3.506 8.435 ( -0.077 -0.120 2.874) 2.877 8.441 ( 0.040 -0.553 2.648) 2.706 8.601 ( -0.131 1.397 -4.642) 4.849 8.755 ( 0.390 2.819 -0.757) 2.945 8.793 ( -0.035 0.258 -1.403) 1.427 8.844 ( -0.716 1.333 -3.789) 4.080 8.968 ( 1.037 -6.382 -2.560) 6.954 9.276 ( -2.422 -0.670 3.519) 4.324 9.352 ( 1.860 5.874 0.399) 6.174 9.461 ( 0.224 -0.702 1.989) 2.121 9.623 ( -0.195 -2.132 0.247) 2.155 10.009 ( 0.003 -0.694 3.280) 3.353 19.366 ( -0.000 0.010 0.111) 0.111 20.262 ( 0.005 0.007 -0.045) 0.046 20.262 ( -0.005 -0.002 -0.048) 0.049 ======================= Grid point 35 (22/30) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 0.000 -1.988) 1.988 0.559 ( 0.000 0.000 -1.988) 1.988 0.823 ( 0.000 0.000 -1.932) 1.932 0.823 ( 0.000 0.000 -1.932) 1.932 1.084 ( 0.000 0.000 -7.300) 7.300 1.351 ( 0.000 0.000 -2.742) 2.742 1.351 ( 0.000 0.000 -2.742) 2.742 1.481 ( 0.000 0.000 -0.967) 0.967 1.481 ( 0.000 0.000 -0.967) 0.967 1.722 ( 0.000 0.000 -17.688) 17.688 2.026 ( -0.000 -0.000 14.001) 14.001 2.244 ( 0.000 0.000 -12.662) 12.662 2.477 ( 0.000 0.000 -1.244) 1.244 2.477 ( 0.000 0.000 -1.244) 1.244 2.841 ( -0.000 -0.000 3.765) 3.765 2.890 ( 0.000 0.000 -1.419) 1.419 3.312 ( -0.000 -0.000 2.156) 2.156 3.360 ( -0.000 -0.000 2.178) 2.178 3.360 ( -0.000 -0.000 2.178) 2.178 3.491 ( 0.000 0.000 -0.607) 0.607 3.491 ( 0.000 0.000 -0.607) 0.607 3.537 ( -0.000 -0.000 0.352) 0.352 3.714 ( 0.000 0.000 -0.208) 0.208 3.714 ( 0.000 0.000 -0.208) 0.208 3.748 ( -0.000 -0.000 0.511) 0.511 3.754 ( -0.000 -0.000 2.483) 2.483 3.910 ( -0.000 -0.000 3.421) 3.421 3.910 ( -0.000 -0.000 3.421) 3.421 4.340 ( -0.000 -0.000 0.713) 0.713 4.340 ( -0.000 -0.000 0.713) 0.713 4.373 ( 0.000 0.000 -0.848) 0.848 4.430 ( 0.000 0.000 -2.154) 2.154 4.455 ( 0.000 0.000 -2.660) 2.660 4.455 ( 0.000 0.000 -2.660) 2.660 4.622 ( -0.000 -0.000 2.310) 2.310 4.703 ( 0.000 0.000 -1.680) 1.680 4.754 ( -0.000 -0.000 0.730) 0.730 4.754 ( -0.000 -0.000 0.730) 0.730 5.039 ( 0.000 0.000 -0.892) 0.892 5.077 ( -0.000 -0.000 2.343) 2.343 5.106 ( 0.000 0.000 -0.340) 0.340 5.106 ( 0.000 0.000 -0.340) 0.340 5.311 ( 0.000 0.000 -2.167) 2.167 5.454 ( 0.000 0.000 -10.104) 10.104 5.709 ( 0.000 0.000 -12.992) 12.992 6.204 ( -0.000 -0.000 0.220) 0.220 6.229 ( -0.000 -0.000 23.909) 23.909 6.561 ( 0.000 0.000 -0.999) 0.999 6.561 ( 0.000 0.000 -0.999) 0.999 6.677 ( -0.000 -0.000 1.818) 1.818 6.762 ( -0.000 -0.000 2.683) 2.683 6.800 ( -0.000 -0.000 1.005) 1.005 6.800 ( -0.000 -0.000 1.005) 1.005 6.973 ( 0.000 0.000 -0.278) 0.278 7.083 ( 0.000 0.000 -4.729) 4.729 7.294 ( -0.000 -0.000 0.891) 0.891 7.295 ( -0.000 -0.000 1.673) 1.673 7.323 ( -0.000 -0.000 0.163) 0.163 7.323 ( -0.000 -0.000 0.163) 0.163 7.397 ( -0.000 -0.000 0.151) 0.151 7.397 ( -0.000 -0.000 0.151) 0.151 7.547 ( -0.000 -0.000 1.025) 1.025 8.053 ( -0.000 -0.000 6.188) 6.188 8.492 ( -0.000 -0.000 1.586) 1.586 8.492 ( -0.000 -0.000 1.586) 1.586 8.552 ( 0.000 0.000 -2.222) 2.222 8.748 ( 0.000 0.000 -2.039) 2.039 8.798 ( 0.000 0.000 -0.818) 0.818 8.798 ( 0.000 0.000 -0.818) 0.818 8.838 ( -0.000 -0.000 0.795) 0.795 9.352 ( -0.000 -0.000 4.499) 4.499 9.466 ( 0.000 0.000 -0.669) 0.669 9.466 ( 0.000 0.000 -0.669) 0.669 9.531 ( 0.000 0.000 -2.610) 2.610 10.051 ( -0.000 -0.000 0.807) 0.807 19.366 ( 0.000 0.000 -0.117) 0.117 20.262 ( -0.000 -0.000 0.002) 0.002 20.262 ( -0.000 -0.000 0.002) 0.002 ======================= Grid point 37 (23/30) ======================= q-point: (-0.20 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 0.000 0.000 2.074) 2.074 0.761 ( 0.000 0.000 -3.842) 3.842 0.972 ( 0.000 0.000 -4.072) 4.072 0.976 ( -0.000 -0.000 13.819) 13.819 1.155 ( 0.000 0.000 -2.473) 2.473 1.257 ( 0.000 0.000 1.759) 1.759 1.285 ( 0.000 -0.000 -10.227) 10.227 1.523 ( 0.000 0.000 11.029) 11.029 1.928 ( 0.000 0.000 -0.063) 0.063 1.941 ( -0.000 -0.000 -10.798) 10.798 1.998 ( 0.000 0.000 -5.134) 5.134 2.158 ( -0.000 0.000 9.624) 9.624 2.464 ( 0.000 0.000 -1.931) 1.931 2.490 ( 0.000 0.000 0.341) 0.341 2.814 ( 0.000 0.000 -1.129) 1.129 2.935 ( 0.000 0.000 -0.270) 0.270 3.305 ( 0.000 0.000 -2.146) 2.146 3.311 ( 0.000 -0.000 -0.231) 0.231 3.363 ( 0.000 0.000 3.448) 3.448 3.509 ( 0.000 0.000 -2.326) 2.326 3.520 ( 0.000 0.000 -1.258) 1.258 3.568 ( 0.000 0.000 -0.607) 0.607 3.629 ( 0.000 0.000 -0.330) 0.330 3.693 ( 0.000 0.000 -0.882) 0.882 3.779 ( 0.000 0.000 -1.302) 1.302 3.814 ( 0.000 0.000 0.526) 0.526 3.856 ( 0.000 0.000 -1.398) 1.398 3.919 ( 0.000 0.000 2.767) 2.767 4.075 ( 0.000 0.000 -0.015) 0.015 4.329 ( 0.000 0.000 0.691) 0.691 4.419 ( 0.000 0.000 1.131) 1.131 4.442 ( -0.000 0.000 -2.805) 2.805 4.485 ( 0.000 0.000 0.057) 0.057 4.513 ( 0.000 0.000 3.644) 3.644 4.629 ( 0.000 0.000 -1.259) 1.259 4.671 ( 0.000 0.000 -1.813) 1.813 4.707 ( 0.000 0.000 1.768) 1.768 4.830 ( 0.000 0.000 0.286) 0.286 5.014 ( 0.000 0.000 -1.527) 1.527 5.040 ( 0.000 0.000 1.064) 1.064 5.073 ( -0.000 0.000 -1.209) 1.209 5.169 ( 0.000 0.000 -1.888) 1.888 5.194 ( 0.000 0.000 0.477) 0.477 5.274 ( -0.000 0.000 2.392) 2.392 5.631 ( 0.000 0.000 -24.648) 24.648 6.171 ( 0.000 0.000 0.135) 0.135 6.222 ( 0.000 0.000 23.731) 23.731 6.607 ( 0.000 0.000 0.737) 0.737 6.705 ( 0.000 0.000 -1.587) 1.587 6.712 ( 0.000 0.000 1.831) 1.831 6.743 ( 0.000 0.000 2.095) 2.095 6.802 ( 0.000 0.000 -1.098) 1.098 6.828 ( 0.000 0.000 1.390) 1.390 7.013 ( 0.000 0.000 0.008) 0.008 7.063 ( 0.000 0.000 -2.851) 2.851 7.284 ( 0.000 0.000 -0.521) 0.521 7.326 ( -0.000 0.000 -0.037) 0.037 7.328 ( 0.000 -0.000 0.231) 0.231 7.345 ( 0.000 0.000 -0.281) 0.281 7.351 ( 0.000 0.000 0.220) 0.220 7.386 ( 0.000 0.000 1.529) 1.529 7.510 ( 0.000 0.000 0.090) 0.090 7.954 ( 0.000 0.000 -1.291) 1.291 8.438 ( 0.000 0.000 -3.496) 3.496 8.481 ( 0.000 -0.000 1.183) 1.183 8.502 ( 0.000 0.000 2.234) 2.234 8.766 ( 0.000 0.000 0.847) 0.847 8.826 ( 0.000 0.000 -2.860) 2.860 8.937 ( 0.000 0.000 7.627) 7.627 8.953 ( -0.000 -0.000 -1.346) 1.346 9.034 ( 0.000 0.000 0.031) 0.031 9.514 ( 0.000 0.000 -2.500) 2.500 9.536 ( -0.000 0.000 -0.616) 0.616 9.539 ( 0.000 -0.000 -0.993) 0.993 10.022 ( 0.000 0.000 -1.765) 1.765 19.365 ( 0.000 0.000 -0.114) 0.114 20.262 ( 0.000 0.000 -0.017) 0.017 20.263 ( 0.000 0.000 0.082) 0.082 ======================= Grid point 44 (24/30) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -1.203 14.128 -0.000) 14.180 0.685 ( -10.512 12.263 -0.000) 16.151 0.856 ( 6.416 7.539 -0.000) 9.899 1.004 ( 3.444 0.370 0.000) 3.463 1.070 ( 6.995 -2.176 0.000) 7.326 1.076 ( -2.421 4.441 -0.000) 5.058 1.495 ( -1.237 1.264 -0.000) 1.769 1.541 ( -3.559 -0.637 -0.000) 3.616 1.718 ( 4.088 5.999 -0.000) 7.259 1.805 ( -3.038 4.720 -0.000) 5.613 1.852 ( 1.377 -3.226 0.000) 3.507 2.334 ( -0.330 3.322 -0.000) 3.339 2.445 ( -0.887 0.458 -0.000) 0.998 2.488 ( 0.399 1.248 -0.000) 1.310 2.801 ( -0.419 -3.891 0.000) 3.914 2.876 ( 0.641 0.746 -0.000) 0.984 3.302 ( -2.298 -2.595 0.000) 3.466 3.347 ( 0.098 -0.311 0.000) 0.326 3.368 ( 2.285 -2.418 0.000) 3.326 3.383 ( 0.360 -1.865 0.000) 1.899 3.416 ( -0.578 -1.019 0.000) 1.171 3.524 ( 1.145 -0.890 0.000) 1.450 3.609 ( -1.218 -4.087 0.000) 4.265 3.668 ( 0.117 -1.228 0.000) 1.234 3.800 ( -1.780 0.839 -0.000) 1.967 3.846 ( -3.998 -4.289 0.000) 5.863 3.861 ( 4.307 -4.660 0.000) 6.346 3.873 ( 1.002 0.390 0.000) 1.075 4.235 ( 4.475 -1.217 0.000) 4.638 4.348 ( -1.188 3.480 -0.000) 3.677 4.415 ( -3.189 -1.105 -0.000) 3.375 4.470 ( 0.651 3.558 -0.000) 3.617 4.502 ( -0.525 0.542 -0.000) 0.755 4.541 ( -1.293 2.254 -0.000) 2.599 4.597 ( 0.285 -3.205 0.000) 3.218 4.641 ( 2.751 1.400 0.000) 3.086 4.748 ( 0.518 2.546 -0.000) 2.598 4.770 ( -1.371 -0.219 -0.000) 1.389 4.932 ( 0.218 2.522 -0.000) 2.532 4.986 ( -0.192 -2.361 0.000) 2.368 5.081 ( 0.035 0.404 -0.000) 0.405 5.086 ( 1.087 0.086 0.000) 1.090 5.147 ( 0.086 0.390 -0.000) 0.400 5.233 ( -4.165 0.877 -0.000) 4.256 5.587 ( 0.128 0.456 -0.000) 0.473 6.195 ( 0.273 -0.112 0.000) 0.295 6.564 ( 1.624 0.403 0.000) 1.674 6.642 ( -0.082 -1.203 0.000) 1.206 6.684 ( 0.109 0.539 -0.000) 0.550 6.750 ( 1.995 -2.574 0.000) 3.257 6.798 ( 0.542 -1.060 0.000) 1.190 6.822 ( -0.601 -1.368 0.000) 1.494 6.846 ( -0.848 -0.180 -0.000) 0.867 6.959 ( 0.093 -0.017 0.000) 0.094 7.019 ( -0.275 1.399 -0.000) 1.426 7.231 ( -1.300 -1.874 0.000) 2.281 7.325 ( 0.023 -0.144 0.000) 0.146 7.335 ( 0.430 1.097 -0.000) 1.178 7.337 ( -0.031 -0.124 0.000) 0.127 7.407 ( -0.542 -1.400 0.000) 1.501 7.418 ( 0.769 -0.551 0.000) 0.946 7.533 ( -0.138 -0.921 0.000) 0.931 7.844 ( 0.000 0.124 -0.000) 0.124 8.395 ( 1.128 -2.234 0.000) 2.503 8.473 ( -1.176 -3.866 0.000) 4.041 8.667 ( 0.309 2.227 -0.000) 2.248 8.695 ( -0.371 3.566 -0.000) 3.586 8.856 ( -0.020 0.005 -0.000) 0.021 8.975 ( -1.736 3.177 -0.000) 3.620 9.022 ( 0.052 1.945 -0.000) 1.945 9.201 ( 1.608 -2.113 0.000) 2.656 9.368 ( -0.386 -1.611 0.000) 1.657 9.382 ( 0.354 -1.467 0.000) 1.509 9.527 ( -0.016 2.931 -0.000) 2.931 9.943 ( 0.021 -2.595 0.000) 2.595 19.360 ( -0.000 0.021 -0.000) 0.021 20.264 ( 0.023 0.032 -0.000) 0.040 20.265 ( -0.029 -0.001 -0.000) 0.029 ======================= Grid point 45 (25/30) ======================= q-point: ( 0.25 -0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -1.563 8.919 -0.000) 9.055 0.797 ( -6.308 8.609 -0.000) 10.673 0.994 ( -2.403 -1.489 -0.000) 2.828 0.996 ( -2.795 2.835 -0.000) 3.981 1.133 ( -2.283 4.015 -0.000) 4.618 1.182 ( -3.873 -13.267 0.000) 13.821 1.419 ( 4.216 6.794 -0.000) 7.995 1.536 ( 0.678 0.185 0.000) 0.703 1.743 ( -6.440 4.599 -0.000) 7.913 1.842 ( 7.203 -8.590 0.000) 11.210 1.916 ( 1.151 -0.021 0.000) 1.152 2.396 ( -2.864 2.692 -0.000) 3.930 2.428 ( -0.102 0.952 -0.000) 0.958 2.517 ( -0.104 -0.040 -0.000) 0.112 2.737 ( 1.226 -1.043 0.000) 1.610 2.903 ( 0.070 -0.535 0.000) 0.540 3.246 ( 1.274 0.503 0.000) 1.369 3.317 ( -0.215 -0.051 -0.000) 0.221 3.349 ( 2.571 -4.323 0.000) 5.030 3.369 ( 2.051 -1.792 0.000) 2.723 3.427 ( -0.055 0.160 -0.000) 0.169 3.517 ( 0.252 -2.143 0.000) 2.158 3.582 ( 1.417 0.614 0.000) 1.545 3.646 ( 0.423 -0.719 0.000) 0.834 3.692 ( 0.113 0.157 -0.000) 0.193 3.801 ( 0.452 1.240 -0.000) 1.319 3.853 ( 3.981 -4.445 0.000) 5.967 3.884 ( 1.327 -2.175 0.000) 2.548 4.209 ( -5.708 2.734 -0.000) 6.329 4.401 ( 2.401 -0.723 0.000) 2.507 4.418 ( -2.618 3.490 -0.000) 4.362 4.505 ( 0.539 0.417 0.000) 0.681 4.506 ( -0.044 1.883 -0.000) 1.883 4.543 ( -3.889 1.853 -0.000) 4.308 4.560 ( 1.172 -1.639 0.000) 2.015 4.661 ( -2.362 1.051 -0.000) 2.585 4.795 ( -0.975 0.526 -0.000) 1.108 4.804 ( 1.420 -0.713 0.000) 1.590 4.913 ( 4.192 -3.725 0.000) 5.608 4.990 ( -1.068 0.728 -0.000) 1.293 5.082 ( -0.989 -0.100 -0.000) 0.995 5.083 ( 0.184 -0.132 0.000) 0.226 5.135 ( 1.734 -0.677 0.000) 1.862 5.252 ( -4.059 6.185 -0.000) 7.398 5.576 ( -2.978 3.035 -0.000) 4.252 6.185 ( -0.519 0.315 -0.000) 0.607 6.624 ( 0.308 -0.255 0.000) 0.399 6.657 ( 1.936 -0.696 0.000) 2.058 6.688 ( 1.065 -6.483 0.000) 6.570 6.693 ( -1.344 1.264 -0.000) 1.845 6.764 ( -0.015 0.210 -0.000) 0.210 6.802 ( 1.563 -0.566 0.000) 1.663 6.837 ( 0.976 0.153 0.000) 0.988 6.958 ( 0.012 -0.030 0.000) 0.032 7.030 ( 1.899 -1.886 0.000) 2.676 7.221 ( 0.019 0.816 -0.000) 0.816 7.321 ( -0.016 0.003 -0.000) 0.017 7.337 ( 0.550 -0.529 0.000) 0.763 7.350 ( 0.323 0.388 -0.000) 0.505 7.385 ( -1.430 -0.371 -0.000) 1.477 7.406 ( 1.452 -0.770 0.000) 1.644 7.520 ( 0.028 0.104 -0.000) 0.108 7.845 ( -0.039 0.038 -0.000) 0.054 8.358 ( -0.256 -0.889 0.000) 0.925 8.423 ( 3.647 -2.224 0.000) 4.271 8.675 ( -4.386 3.745 -0.000) 5.767 8.777 ( -0.498 1.172 -0.000) 1.273 8.856 ( -0.195 0.214 -0.000) 0.290 9.006 ( -1.988 3.206 -0.000) 3.772 9.056 ( -1.113 1.049 -0.000) 1.530 9.179 ( 3.432 -4.846 0.000) 5.938 9.320 ( 0.008 0.123 -0.000) 0.123 9.381 ( 1.803 -1.888 0.000) 2.611 9.565 ( -1.841 1.932 -0.000) 2.668 9.904 ( 1.127 -1.157 0.000) 1.615 19.360 ( -0.012 0.012 -0.000) 0.017 20.263 ( -0.044 0.036 -0.000) 0.057 20.265 ( 0.031 -0.019 0.000) 0.036 ======================= Grid point 49 (26/30) ======================= q-point: ( 0.48 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -4.193 3.688 -7.983) 9.742 0.737 ( 4.203 -1.003 -10.309) 11.178 0.999 ( -3.494 6.745 2.062) 7.871 1.028 ( 1.068 1.844 -0.538) 2.198 1.155 ( 3.325 4.350 1.170) 5.599 1.300 ( 3.705 4.981 6.007) 8.638 1.474 ( -8.273 -4.436 1.433) 9.496 1.599 ( 3.009 -2.913 -6.543) 7.768 1.717 ( 1.300 1.454 5.414) 5.754 1.776 ( 3.797 -0.118 -1.266) 4.005 1.815 ( -4.525 -2.253 -1.507) 5.274 2.435 ( -0.221 3.585 0.369) 3.611 2.468 ( 0.863 0.107 1.090) 1.394 2.490 ( -0.434 0.991 -1.231) 1.639 2.739 ( -0.129 -2.434 1.235) 2.733 2.919 ( 0.023 0.979 1.565) 1.846 3.280 ( -0.920 -1.232 1.721) 2.308 3.290 ( 0.827 -1.676 0.295) 1.892 3.353 ( 0.470 -0.320 -0.656) 0.868 3.375 ( 0.107 -1.392 2.949) 3.263 3.403 ( -0.374 -1.645 1.459) 2.230 3.556 ( 0.693 0.050 3.370) 3.441 3.585 ( -0.494 -1.599 1.550) 2.281 3.634 ( -0.245 0.675 0.502) 0.876 3.758 ( -2.075 -2.602 0.780) 3.418 3.773 ( 2.735 -2.790 0.370) 3.924 3.814 ( -2.067 -1.003 0.579) 2.369 3.842 ( 1.291 -2.255 -0.680) 2.686 4.264 ( 0.949 4.346 -0.704) 4.504 4.368 ( -0.498 -1.098 -1.064) 1.608 4.446 ( -0.180 4.675 -0.443) 4.699 4.470 ( -0.359 -1.995 -1.576) 2.568 4.544 ( -0.289 1.453 -0.945) 1.757 4.554 ( -0.152 -0.089 0.365) 0.405 4.581 ( 0.165 -0.030 0.467) 0.496 4.697 ( 1.308 1.975 0.758) 2.487 4.765 ( -0.404 0.007 -0.506) 0.648 4.781 ( -0.141 1.762 -1.564) 2.360 4.909 ( -0.369 -4.940 4.025) 6.383 5.001 ( 0.496 1.457 0.223) 1.555 5.101 ( -0.450 -0.182 0.805) 0.940 5.121 ( -0.026 -1.394 1.242) 1.867 5.204 ( 0.122 0.169 11.764) 11.766 5.315 ( -0.315 5.347 -0.672) 5.398 5.589 ( -0.256 2.967 -2.535) 3.911 6.194 ( 0.070 0.346 -0.185) 0.398 6.554 ( 0.363 0.136 -7.641) 7.651 6.587 ( 0.488 0.809 -3.892) 4.005 6.613 ( -0.550 -0.474 -0.609) 0.948 6.689 ( 0.840 -4.452 0.625) 4.574 6.781 ( 0.326 -0.931 0.000) 0.986 6.788 ( -0.937 -0.773 -0.220) 1.234 6.840 ( 0.088 0.377 -6.593) 6.605 6.979 ( -0.498 0.157 5.845) 5.869 7.000 ( 0.402 -2.299 1.233) 2.640 7.236 ( -0.168 1.300 0.431) 1.380 7.319 ( 0.078 -0.065 -0.375) 0.389 7.330 ( -0.036 -0.638 0.138) 0.654 7.339 ( -0.288 -0.537 -1.048) 1.212 7.383 ( 0.542 0.505 0.072) 0.745 7.402 ( -0.199 -0.796 -0.004) 0.820 7.522 ( -0.040 -0.112 0.094) 0.152 7.880 ( 0.003 -0.556 3.020) 3.071 8.379 ( 0.419 -0.725 2.081) 2.244 8.401 ( -0.509 -2.528 1.451) 2.959 8.710 ( 0.151 2.151 -5.285) 5.708 8.750 ( -0.046 3.983 0.406) 4.004 8.838 ( 0.148 0.134 -2.005) 2.015 8.941 ( -1.865 2.638 -5.356) 6.255 9.037 ( 3.162 -3.169 -3.737) 5.831 9.191 ( -2.792 -2.276 4.690) 5.913 9.344 ( 1.476 2.471 0.380) 2.904 9.396 ( -0.045 -1.119 3.967) 4.122 9.602 ( -0.162 0.092 1.413) 1.426 9.932 ( 0.008 -1.518 3.532) 3.844 19.362 ( -0.000 0.014 0.180) 0.180 20.264 ( 0.014 0.019 -0.056) 0.061 20.264 ( -0.015 -0.000 -0.063) 0.065 ======================= Grid point 53 (27/30) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 0.000 -4.124) 4.124 0.559 ( 0.000 0.000 -4.124) 4.124 0.963 ( 0.000 0.000 -6.964) 6.964 0.963 ( 0.000 0.000 -6.964) 6.964 1.235 ( 0.000 0.000 -7.888) 7.888 1.386 ( 0.000 0.000 -0.708) 0.708 1.386 ( 0.000 0.000 -0.708) 0.708 1.588 ( 0.000 0.000 -9.056) 9.056 1.588 ( 0.000 0.000 -9.056) 9.056 1.701 ( -0.000 -0.000 17.224) 17.224 1.919 ( -0.000 -0.000 0.193) 0.193 2.424 ( 0.000 0.000 -5.710) 5.710 2.490 ( -0.000 -0.000 0.111) 0.111 2.490 ( -0.000 -0.000 0.111) 0.111 2.765 ( -0.000 -0.000 3.390) 3.390 2.930 ( 0.000 0.000 -1.807) 1.807 3.296 ( 0.000 0.000 -1.571) 1.571 3.311 ( -0.000 -0.000 2.487) 2.487 3.311 ( -0.000 -0.000 2.487) 2.487 3.449 ( -0.000 -0.000 4.098) 4.098 3.449 ( -0.000 -0.000 4.098) 4.098 3.548 ( 0.000 0.000 -1.129) 1.129 3.665 ( -0.000 -0.000 5.881) 5.881 3.718 ( -0.000 -0.000 2.248) 2.248 3.739 ( 0.000 0.000 -1.230) 1.230 3.739 ( 0.000 0.000 -1.230) 1.230 3.829 ( -0.000 -0.000 3.603) 3.603 3.829 ( -0.000 -0.000 3.603) 3.603 4.338 ( 0.000 0.000 -0.449) 0.449 4.338 ( 0.000 0.000 -0.449) 0.449 4.390 ( 0.000 0.000 -0.941) 0.941 4.482 ( 0.000 0.000 -2.421) 2.421 4.517 ( 0.000 0.000 -3.082) 3.082 4.517 ( 0.000 0.000 -3.082) 3.082 4.579 ( -0.000 -0.000 1.722) 1.722 4.741 ( 0.000 0.000 -1.827) 1.827 4.750 ( 0.000 0.000 -0.364) 0.364 4.750 ( 0.000 0.000 -0.364) 0.364 4.984 ( -0.000 -0.000 6.881) 6.881 5.042 ( -0.000 -0.000 0.561) 0.561 5.107 ( -0.000 -0.000 0.278) 0.278 5.107 ( -0.000 -0.000 0.278) 0.278 5.353 ( 0.000 0.000 -1.884) 1.884 5.493 ( -0.000 -0.000 6.180) 6.180 5.690 ( -0.000 -0.000 15.513) 15.513 6.201 ( -0.000 -0.000 0.014) 0.014 6.206 ( 0.000 0.000 -22.267) 22.267 6.581 ( 0.000 0.000 -0.912) 0.912 6.581 ( 0.000 0.000 -0.912) 0.912 6.642 ( -0.000 -0.000 1.427) 1.427 6.745 ( 0.000 0.000 -1.559) 1.559 6.784 ( -0.000 -0.000 0.474) 0.474 6.784 ( -0.000 -0.000 0.474) 0.474 6.972 ( -0.000 -0.000 0.447) 0.447 7.111 ( -0.000 -0.000 2.900) 2.900 7.268 ( -0.000 -0.000 0.953) 0.953 7.297 ( 0.000 0.000 -1.461) 1.461 7.321 ( -0.000 -0.000 0.025) 0.025 7.321 ( -0.000 -0.000 0.025) 0.025 7.393 ( -0.000 -0.000 0.140) 0.140 7.393 ( -0.000 -0.000 0.140) 0.140 7.530 ( -0.000 -0.000 0.621) 0.621 7.948 ( -0.000 -0.000 4.344) 4.344 8.435 ( -0.000 -0.000 3.509) 3.509 8.435 ( -0.000 -0.000 3.509) 3.509 8.618 ( 0.000 0.000 -4.573) 4.573 8.795 ( 0.000 0.000 -2.353) 2.353 8.824 ( -0.000 -0.000 0.538) 0.538 8.862 ( 0.000 0.000 -5.040) 5.040 8.862 ( 0.000 0.000 -5.040) 5.040 9.255 ( -0.000 -0.000 4.990) 4.990 9.451 ( -0.000 -0.000 2.206) 2.206 9.451 ( -0.000 -0.000 2.206) 2.206 9.575 ( 0.000 0.000 -1.678) 1.678 10.001 ( -0.000 -0.000 3.894) 3.894 19.366 ( -0.000 -0.000 0.111) 0.111 20.262 ( 0.000 0.000 -0.053) 0.053 20.262 ( 0.000 0.000 -0.053) 0.053 ======================= Grid point 67 (28/30) ======================= q-point: ( 0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -8.423 2.004 -0.000) 8.658 0.882 ( -1.393 9.794 -0.000) 9.892 0.919 ( 5.499 -3.004 0.000) 6.266 1.002 ( 1.937 -0.355 0.000) 1.969 1.154 ( 6.406 11.233 -0.000) 12.931 1.175 ( -0.588 4.138 -0.000) 4.179 1.479 ( -5.136 -3.258 -0.000) 6.082 1.526 ( -0.216 1.148 -0.000) 1.168 1.711 ( 1.599 -9.581 0.000) 9.714 1.839 ( 2.024 4.541 -0.000) 4.972 1.877 ( -1.859 1.797 -0.000) 2.585 2.414 ( 0.100 2.860 -0.000) 2.862 2.447 ( -0.287 -0.205 -0.000) 0.353 2.516 ( 0.045 1.273 -0.000) 1.274 2.725 ( -0.065 -2.858 0.000) 2.859 2.896 ( 0.174 1.021 -0.000) 1.036 3.258 ( -1.858 -1.259 -0.000) 2.244 3.293 ( 1.827 -3.662 0.000) 4.092 3.324 ( 0.387 -1.204 0.000) 1.265 3.337 ( -0.379 -2.183 0.000) 2.216 3.434 ( -0.043 2.168 -0.000) 2.168 3.502 ( 0.608 -1.655 0.000) 1.763 3.572 ( -0.604 1.251 -0.000) 1.389 3.638 ( 0.104 -1.304 0.000) 1.308 3.748 ( -2.156 -4.286 0.000) 4.798 3.758 ( 2.170 -4.448 0.000) 4.949 3.815 ( -1.149 0.545 -0.000) 1.272 3.851 ( 0.911 -2.023 0.000) 2.219 4.272 ( 1.445 4.159 -0.000) 4.403 4.382 ( -1.071 -1.580 0.000) 1.909 4.448 ( -0.173 5.426 -0.000) 5.428 4.487 ( -0.339 -3.145 0.000) 3.164 4.544 ( -1.906 2.814 -0.000) 3.399 4.554 ( 0.180 0.088 0.000) 0.200 4.574 ( 1.947 0.933 0.000) 2.159 4.681 ( 0.654 1.612 -0.000) 1.740 4.772 ( -0.493 0.393 -0.000) 0.630 4.802 ( 0.153 2.144 -0.000) 2.150 4.869 ( -0.185 -5.733 0.000) 5.736 4.998 ( 0.109 1.383 -0.000) 1.387 5.080 ( -0.025 -0.469 0.000) 0.469 5.090 ( 0.682 0.229 0.000) 0.719 5.118 ( -0.767 -1.932 0.000) 2.079 5.321 ( -0.548 5.501 -0.000) 5.528 5.624 ( -0.174 2.531 -0.000) 2.537 6.196 ( 0.087 0.326 -0.000) 0.338 6.581 ( 0.390 1.208 -0.000) 1.269 6.622 ( -0.015 -0.533 0.000) 0.534 6.679 ( 1.029 -4.672 0.000) 4.783 6.710 ( 0.025 1.487 -0.000) 1.488 6.776 ( 0.739 -0.419 0.000) 0.850 6.791 ( -0.894 -0.969 0.000) 1.318 6.828 ( -0.685 -1.113 0.000) 1.307 6.957 ( -0.043 -0.103 0.000) 0.112 6.996 ( 0.128 -3.024 0.000) 3.027 7.232 ( -0.213 1.515 -0.000) 1.530 7.322 ( 0.012 -0.105 0.000) 0.106 7.328 ( -0.016 -0.536 0.000) 0.536 7.351 ( -0.295 -0.661 0.000) 0.724 7.382 ( 0.490 0.344 0.000) 0.599 7.402 ( -0.089 -0.855 0.000) 0.859 7.522 ( -0.051 -0.235 0.000) 0.241 7.846 ( 0.000 0.062 -0.000) 0.062 8.357 ( 0.884 -1.128 0.000) 1.434 8.385 ( -0.989 -3.438 0.000) 3.577 8.742 ( 1.296 4.276 -0.000) 4.468 8.777 ( -1.391 3.303 -0.000) 3.584 8.859 ( -0.007 0.179 -0.000) 0.179 9.034 ( -0.597 2.056 -0.000) 2.141 9.068 ( 0.025 2.010 -0.000) 2.010 9.124 ( 0.753 -4.413 0.000) 4.477 9.336 ( -0.307 -1.207 0.000) 1.245 9.345 ( 0.289 -1.722 0.000) 1.746 9.584 ( -0.026 1.932 -0.000) 1.932 9.892 ( 0.011 -1.793 0.000) 1.793 19.360 ( -0.000 0.017 -0.000) 0.017 20.264 ( 0.019 0.024 -0.000) 0.030 20.264 ( -0.020 -0.003 -0.000) 0.020 ======================= Grid point 71 (29/30) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 0.000 -9.427) 9.427 0.721 ( 0.000 0.000 -9.427) 9.427 1.032 ( -0.000 -0.000 0.391) 0.391 1.032 ( -0.000 -0.000 0.391) 0.391 1.375 ( -0.000 -0.000 13.414) 13.414 1.383 ( 0.000 0.000 -5.968) 5.968 1.414 ( 0.000 0.000 -2.199) 2.199 1.414 ( 0.000 0.000 -2.199) 2.199 1.736 ( -0.000 -0.000 14.512) 14.512 1.786 ( 0.000 0.000 -9.065) 9.065 1.786 ( 0.000 0.000 -9.065) 9.065 2.470 ( -0.000 -0.000 1.731) 1.731 2.470 ( -0.000 -0.000 1.731) 1.731 2.505 ( 0.000 0.000 -2.620) 2.620 2.711 ( -0.000 -0.000 1.916) 1.916 2.931 ( -0.000 -0.000 1.378) 1.378 3.265 ( -0.000 -0.000 1.820) 1.820 3.265 ( -0.000 -0.000 1.820) 1.820 3.357 ( -0.000 -0.000 4.144) 4.144 3.357 ( -0.000 -0.000 4.144) 4.144 3.383 ( 0.000 0.000 -5.653) 5.653 3.549 ( -0.000 -0.000 4.795) 4.795 3.575 ( 0.000 0.000 -1.524) 1.524 3.666 ( -0.000 -0.000 2.708) 2.708 3.719 ( -0.000 -0.000 2.266) 2.266 3.719 ( -0.000 -0.000 2.266) 2.266 3.810 ( 0.000 0.000 -0.891) 0.891 3.810 ( 0.000 0.000 -0.891) 0.891 4.353 ( 0.000 0.000 -0.804) 0.804 4.353 ( 0.000 0.000 -0.804) 0.804 4.406 ( 0.000 0.000 -0.462) 0.462 4.518 ( 0.000 0.000 -1.158) 1.158 4.560 ( -0.000 -0.000 0.183) 0.183 4.567 ( 0.000 0.000 -1.667) 1.667 4.567 ( 0.000 0.000 -1.667) 1.667 4.755 ( -0.000 -0.000 2.289) 2.289 4.767 ( 0.000 0.000 -1.049) 1.049 4.767 ( 0.000 0.000 -1.049) 1.049 4.839 ( -0.000 -0.000 4.154) 4.154 5.023 ( -0.000 -0.000 0.981) 0.981 5.098 ( -0.000 -0.000 0.454) 0.454 5.098 ( -0.000 -0.000 0.454) 0.454 5.206 ( -0.000 -0.000 12.709) 12.709 5.383 ( 0.000 0.000 -1.000) 1.000 5.637 ( 0.000 0.000 -2.036) 2.036 6.203 ( 0.000 0.000 -0.168) 0.168 6.562 ( 0.000 0.000 -11.714) 11.714 6.596 ( 0.000 0.000 -0.459) 0.459 6.596 ( 0.000 0.000 -0.459) 0.459 6.622 ( -0.000 -0.000 0.584) 0.584 6.781 ( 0.000 0.000 -0.077) 0.077 6.781 ( 0.000 0.000 -0.077) 0.077 6.845 ( 0.000 0.000 -7.064) 7.064 6.958 ( -0.000 -0.000 0.718) 0.718 6.986 ( -0.000 -0.000 8.157) 8.157 7.256 ( -0.000 -0.000 0.236) 0.236 7.321 ( 0.000 0.000 -0.020) 0.020 7.321 ( 0.000 0.000 -0.020) 0.020 7.328 ( 0.000 0.000 -1.093) 1.093 7.392 ( -0.000 -0.000 0.048) 0.048 7.392 ( -0.000 -0.000 0.048) 0.048 7.521 ( -0.000 -0.000 0.227) 0.227 7.875 ( -0.000 -0.000 2.684) 2.684 8.371 ( -0.000 -0.000 2.428) 2.428 8.371 ( -0.000 -0.000 2.428) 2.428 8.734 ( 0.000 0.000 -6.272) 6.272 8.810 ( -0.000 -0.000 0.316) 0.316 8.843 ( 0.000 0.000 -1.687) 1.687 8.980 ( 0.000 0.000 -5.944) 5.944 8.980 ( 0.000 0.000 -5.944) 5.944 9.155 ( -0.000 -0.000 4.654) 4.654 9.382 ( -0.000 -0.000 4.241) 4.241 9.382 ( -0.000 -0.000 4.241) 4.241 9.598 ( 0.000 0.000 -0.648) 0.648 9.915 ( -0.000 -0.000 3.823) 3.823 19.362 ( -0.000 -0.000 0.177) 0.177 20.264 ( 0.000 0.000 -0.062) 0.062 20.264 ( 0.000 0.000 -0.062) 0.062 ======================= Grid point 90 (30/30) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.35e-03 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 0.997 ( -0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 -0.000) 0.000 1.444 ( -0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.451 ( -0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 -0.000) 0.000 1.892 ( 0.000 -0.000 -0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 -0.000 0.000) 0.000 2.444 ( -0.000 0.000 0.000) 0.000 2.532 ( 0.000 -0.000 0.000) 0.000 2.691 ( 0.000 -0.000 -0.000) 0.000 2.910 ( 0.000 -0.000 0.000) 0.000 3.246 ( 0.000 -0.000 -0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 -0.000 0.000) 0.000 3.310 ( 0.000 -0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 -0.000) 0.000 3.606 ( 0.000 0.000 -0.000) 0.000 3.622 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 -0.000 -0.000) 0.000 3.693 ( 0.000 0.000 -0.000) 0.000 3.821 ( 0.000 -0.000 0.000) 0.000 3.821 ( -0.000 0.000 0.000) 0.000 4.362 ( 0.000 -0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 -0.000 0.000) 0.000 4.530 ( 0.000 0.000 -0.000) 0.000 4.560 ( 0.000 -0.000 0.000) 0.000 4.583 ( -0.000 0.000 -0.000) 0.000 4.583 ( 0.000 0.000 -0.000) 0.000 4.694 ( 0.000 0.000 -0.000) 0.000 4.780 ( 0.000 -0.000 -0.000) 0.000 4.780 ( 0.000 0.000 -0.000) 0.000 4.828 ( 0.000 0.000 0.000) 0.000 5.012 ( 0.000 0.000 -0.000) 0.000 5.073 ( 0.000 0.000 -0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.393 ( 0.000 -0.000 0.000) 0.000 5.664 ( 0.000 -0.000 0.000) 0.000 6.206 ( 0.000 0.000 0.000) 0.000 6.600 ( 0.000 -0.000 0.000) 0.000 6.600 ( 0.000 -0.000 0.000) 0.000 6.617 ( 0.000 -0.000 0.000) 0.000 6.730 ( 0.000 0.000 -0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.810 ( 0.000 0.000 -0.000) 0.000 6.950 ( 0.000 0.000 0.000) 0.000 6.956 ( 0.000 -0.000 -0.000) 0.000 7.255 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 -0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.391 ( 0.000 0.000 0.000) 0.000 7.391 ( 0.000 -0.000 0.000) 0.000 7.519 ( 0.000 -0.000 0.000) 0.000 7.846 ( 0.000 -0.000 -0.000) 0.000 8.345 ( 0.000 0.000 0.000) 0.000 8.345 ( 0.000 -0.000 0.000) 0.000 8.807 ( -0.000 0.000 0.000) 0.000 8.817 ( 0.000 0.000 0.000) 0.000 8.861 ( 0.000 0.000 0.000) 0.000 9.057 ( 0.000 0.000 0.000) 0.000 9.057 ( 0.000 0.000 0.000) 0.000 9.094 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 -0.000 0.000) 0.000 9.605 ( 0.000 -0.000 0.000) 0.000 9.873 ( 0.000 -0.000 0.000) 0.000 19.360 ( 0.000 0.000 -0.000) 0.000 20.264 ( 0.000 0.000 0.000) 0.000 20.264 ( 0.000 0.000 0.000) 0.000 =================== 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 3/12480 10.0 3.651 3.651 5.597 -0.000 -0.000 0.000 3/12480 20.0 1.509 1.509 2.443 -0.000 -0.000 0.000 3/12480 30.0 1.017 1.017 1.743 -0.000 -0.000 0.000 3/12480 40.0 0.787 0.787 1.399 -0.000 -0.000 0.000 3/12480 50.0 0.650 0.650 1.192 -0.000 -0.000 0.000 3/12480 60.0 0.558 0.558 1.057 -0.000 -0.000 0.000 3/12480 70.0 0.491 0.491 0.959 -0.000 -0.000 0.000 3/12480 80.0 0.439 0.439 0.884 -0.000 -0.000 0.000 3/12480 90.0 0.399 0.399 0.823 -0.000 -0.000 0.000 3/12480 100.0 0.365 0.365 0.771 -0.000 -0.000 0.000 3/12480 110.0 0.338 0.338 0.726 -0.000 -0.000 0.000 3/12480 120.0 0.314 0.314 0.685 -0.000 -0.000 0.000 3/12480 130.0 0.294 0.294 0.649 -0.000 -0.000 0.000 3/12480 140.0 0.276 0.276 0.617 -0.000 -0.000 0.000 3/12480 150.0 0.260 0.260 0.587 -0.000 -0.000 0.000 3/12480 160.0 0.246 0.246 0.560 -0.000 -0.000 0.000 3/12480 170.0 0.233 0.233 0.535 -0.000 -0.000 0.000 3/12480 180.0 0.222 0.222 0.513 -0.000 -0.000 0.000 3/12480 190.0 0.212 0.212 0.492 -0.000 -0.000 0.000 3/12480 200.0 0.203 0.203 0.472 -0.000 -0.000 0.000 3/12480 210.0 0.194 0.194 0.454 -0.000 -0.000 0.000 3/12480 220.0 0.186 0.186 0.438 -0.000 -0.000 0.000 3/12480 230.0 0.179 0.179 0.422 -0.000 -0.000 0.000 3/12480 240.0 0.172 0.172 0.408 -0.000 -0.000 0.000 3/12480 250.0 0.166 0.166 0.394 -0.000 -0.000 0.000 3/12480 260.0 0.160 0.160 0.381 -0.000 -0.000 0.000 3/12480 270.0 0.155 0.155 0.369 -0.000 -0.000 0.000 3/12480 280.0 0.150 0.150 0.358 -0.000 -0.000 0.000 3/12480 290.0 0.145 0.145 0.348 -0.000 -0.000 0.000 3/12480 300.0 0.140 0.140 0.338 -0.000 -0.000 0.000 3/12480 310.0 0.136 0.136 0.328 -0.000 -0.000 0.000 3/12480 320.0 0.132 0.132 0.319 -0.000 -0.000 0.000 3/12480 330.0 0.129 0.129 0.311 -0.000 -0.000 0.000 3/12480 340.0 0.125 0.125 0.303 -0.000 -0.000 0.000 3/12480 350.0 0.122 0.122 0.295 -0.000 -0.000 0.000 3/12480 360.0 0.119 0.119 0.288 -0.000 -0.000 0.000 3/12480 370.0 0.116 0.116 0.281 -0.000 -0.000 0.000 3/12480 380.0 0.113 0.113 0.274 -0.000 -0.000 0.000 3/12480 390.0 0.110 0.110 0.268 -0.000 -0.000 0.000 3/12480 400.0 0.107 0.107 0.262 -0.000 -0.000 0.000 3/12480 410.0 0.105 0.105 0.256 -0.000 -0.000 0.000 3/12480 420.0 0.103 0.103 0.251 -0.000 -0.000 0.000 3/12480 430.0 0.100 0.100 0.246 -0.000 -0.000 0.000 3/12480 440.0 0.098 0.098 0.240 -0.000 -0.000 0.000 3/12480 450.0 0.096 0.096 0.236 -0.000 -0.000 0.000 3/12480 460.0 0.094 0.094 0.231 -0.000 -0.000 0.000 3/12480 470.0 0.092 0.092 0.226 -0.000 -0.000 0.000 3/12480 480.0 0.090 0.090 0.222 -0.000 -0.000 0.000 3/12480 490.0 0.089 0.089 0.218 -0.000 -0.000 0.000 3/12480 500.0 0.087 0.087 0.214 -0.000 -0.000 0.000 3/12480 510.0 0.085 0.085 0.210 -0.000 -0.000 0.000 3/12480 520.0 0.084 0.084 0.206 -0.000 -0.000 0.000 3/12480 530.0 0.082 0.082 0.203 -0.000 -0.000 0.000 3/12480 540.0 0.081 0.081 0.199 -0.000 -0.000 0.000 3/12480 550.0 0.079 0.079 0.196 -0.000 -0.000 0.000 3/12480 560.0 0.078 0.078 0.193 -0.000 -0.000 0.000 3/12480 570.0 0.077 0.077 0.190 -0.000 -0.000 0.000 3/12480 580.0 0.075 0.075 0.187 -0.000 -0.000 0.000 3/12480 590.0 0.074 0.074 0.184 -0.000 -0.000 0.000 3/12480 600.0 0.073 0.073 0.181 -0.000 -0.000 0.000 3/12480 610.0 0.072 0.072 0.178 -0.000 -0.000 0.000 3/12480 620.0 0.071 0.071 0.175 -0.000 -0.000 0.000 3/12480 630.0 0.070 0.070 0.173 -0.000 -0.000 0.000 3/12480 640.0 0.069 0.069 0.170 -0.000 -0.000 0.000 3/12480 650.0 0.068 0.068 0.168 -0.000 -0.000 0.000 3/12480 660.0 0.067 0.067 0.165 -0.000 -0.000 0.000 3/12480 670.0 0.066 0.066 0.163 -0.000 -0.000 0.000 3/12480 680.0 0.065 0.065 0.161 -0.000 -0.000 0.000 3/12480 690.0 0.064 0.064 0.159 -0.000 -0.000 0.000 3/12480 700.0 0.063 0.063 0.156 -0.000 -0.000 0.000 3/12480 710.0 0.062 0.062 0.154 -0.000 -0.000 0.000 3/12480 720.0 0.061 0.061 0.152 -0.000 -0.000 0.000 3/12480 730.0 0.060 0.060 0.150 -0.000 -0.000 0.000 3/12480 740.0 0.060 0.060 0.148 -0.000 -0.000 0.000 3/12480 750.0 0.059 0.059 0.147 -0.000 -0.000 0.000 3/12480 760.0 0.058 0.058 0.145 -0.000 -0.000 0.000 3/12480 770.0 0.057 0.057 0.143 -0.000 -0.000 0.000 3/12480 780.0 0.057 0.057 0.141 -0.000 -0.000 0.000 3/12480 790.0 0.056 0.056 0.139 -0.000 -0.000 0.000 3/12480 800.0 0.055 0.055 0.138 -0.000 -0.000 0.000 3/12480 810.0 0.055 0.055 0.136 -0.000 -0.000 0.000 3/12480 820.0 0.054 0.054 0.135 -0.000 -0.000 0.000 3/12480 830.0 0.053 0.053 0.133 -0.000 -0.000 0.000 3/12480 840.0 0.053 0.053 0.132 -0.000 -0.000 0.000 3/12480 850.0 0.052 0.052 0.130 -0.000 -0.000 0.000 3/12480 860.0 0.051 0.051 0.129 -0.000 -0.000 0.000 3/12480 870.0 0.051 0.051 0.127 -0.000 -0.000 0.000 3/12480 880.0 0.050 0.050 0.126 -0.000 -0.000 0.000 3/12480 890.0 0.050 0.050 0.125 -0.000 -0.000 0.000 3/12480 900.0 0.049 0.049 0.123 -0.000 -0.000 0.000 3/12480 910.0 0.049 0.049 0.122 -0.000 -0.000 0.000 3/12480 920.0 0.048 0.048 0.121 -0.000 -0.000 0.000 3/12480 930.0 0.048 0.048 0.119 -0.000 -0.000 0.000 3/12480 940.0 0.047 0.047 0.118 -0.000 -0.000 0.000 3/12480 950.0 0.047 0.047 0.117 -0.000 -0.000 0.000 3/12480 960.0 0.046 0.046 0.116 -0.000 -0.000 0.000 3/12480 970.0 0.046 0.046 0.115 -0.000 -0.000 0.000 3/12480 980.0 0.045 0.045 0.114 -0.000 -0.000 0.000 3/12480 990.0 0.045 0.045 0.112 -0.000 -0.000 0.000 3/12480 1000.0 0.044 0.044 0.111 -0.000 -0.000 0.000 3/12480 Thermal conductivity related properties were written into "kappa-m1440.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:57:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|