----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:26:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62c (190) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.034778131004401 0.000000000000000 0.000000000000000 b -3.517389065502201 6.092296571437025 0.000000000000000 c 0.000000000000000 0.000000000000000 10.869957820000000 Atomic positions (fractional): *1 La 0.64432796196809 0.64432796196809 0.00000000000000 138.905 2 La 0.35567203803191 0.00000000000000 0.50000000000000 138.905 3 La 0.00000000000000 0.35567203803191 0.50000000000000 138.905 4 La 0.00000000000000 0.35567203803191 0.00000000000000 138.905 5 La 0.35567203803191 0.00000000000000 0.00000000000000 138.905 6 La 0.64432796196809 0.64432796196809 0.50000000000000 138.905 *7 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 8 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 *9 F 0.33333333333333 0.66666666666667 0.92525539465309 18.998 10 F 0.33333333333333 0.66666666666667 0.57474460534691 18.998 11 F 0.66666666666667 0.33333333333333 0.07474460534692 18.998 12 F 0.66666666666667 0.33333333333333 0.42525539465308 18.998 *13 Si 0.27411258256339 0.22682349791956 0.75000000000000 28.085 14 Si 0.77317650208044 0.04728908464384 0.75000000000000 28.085 15 Si 0.95271091535616 0.72588741743661 0.75000000000000 28.085 16 Si 0.22682349791956 0.27411258256339 0.25000000000000 28.085 17 Si 0.72588741743661 0.95271091535616 0.25000000000000 28.085 18 Si 0.04728908464384 0.77317650208044 0.25000000000000 28.085 *19 O 0.19657659897258 0.95790640090853 0.75000000000000 15.999 20 O 0.04209359909147 0.23867019806405 0.75000000000000 15.999 21 O 0.76132980193595 0.80342340102743 0.75000000000000 15.999 22 O 0.95790640090853 0.19657659897258 0.25000000000000 15.999 23 O 0.80342340102743 0.76132980193595 0.25000000000000 15.999 24 O 0.23867019806405 0.04209359909147 0.25000000000000 15.999 *25 O 0.39887960568299 0.32063756398365 0.87816758651056 15.999 26 O 0.67936243601635 0.07824204169934 0.62183241348944 15.999 27 O 0.92175795830066 0.60112039431701 0.62183241348944 15.999 28 O 0.92175795830066 0.60112039431701 0.87816758651056 15.999 29 O 0.67936243601635 0.07824204169934 0.87816758651056 15.999 30 O 0.32063756398365 0.39887960568299 0.12183241348944 15.999 31 O 0.60112039431701 0.92175795830066 0.12183241348944 15.999 32 O 0.07824204169934 0.67936243601635 0.12183241348944 15.999 33 O 0.39887960568299 0.32063756398365 0.62183241348944 15.999 34 O 0.07824204169934 0.67936243601635 0.37816758651056 15.999 35 O 0.32063756398365 0.39887960568299 0.37816758651056 15.999 36 O 0.60112039431701 0.92175795830066 0.37816758651056 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.034778131004401 0.000000000000000 0.000000000000000 b -3.517389065502201 6.092296571437025 0.000000000000000 c 0.000000000000000 0.000000000000000 10.869957820000000 Atomic positions (fractional): *1 La 0.64432796196809 0.64432796196809 0.00000000000000 138.905 > 1 2 La 0.35567203803191 0.00000000000000 0.50000000000000 138.905 > 2 3 La 0.00000000000000 0.35567203803191 0.50000000000000 138.905 > 3 4 La 0.00000000000000 0.35567203803191 0.00000000000000 138.905 > 4 5 La 0.35567203803191 0.00000000000000 0.00000000000000 138.905 > 5 6 La 0.64432796196809 0.64432796196809 0.50000000000000 138.905 > 6 *7 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 7 8 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 8 *9 F 0.33333333333333 0.66666666666667 0.92525539465309 18.998 > 9 10 F 0.33333333333333 0.66666666666667 0.57474460534691 18.998 > 10 11 F 0.66666666666667 0.33333333333333 0.07474460534692 18.998 > 11 12 F 0.66666666666667 0.33333333333333 0.42525539465308 18.998 > 12 *13 Si 0.27411258256339 0.22682349791956 0.75000000000000 28.085 > 13 14 Si 0.77317650208044 0.04728908464384 0.75000000000000 28.085 > 14 15 Si 0.95271091535616 0.72588741743661 0.75000000000000 28.085 > 15 16 Si 0.22682349791956 0.27411258256339 0.25000000000000 28.085 > 16 17 Si 0.72588741743661 0.95271091535616 0.25000000000000 28.085 > 17 18 Si 0.04728908464384 0.77317650208044 0.25000000000000 28.085 > 18 *19 O 0.19657659897258 0.95790640090853 0.75000000000000 15.999 > 19 20 O 0.04209359909147 0.23867019806405 0.75000000000000 15.999 > 20 21 O 0.76132980193595 0.80342340102743 0.75000000000000 15.999 > 21 22 O 0.95790640090853 0.19657659897258 0.25000000000000 15.999 > 22 23 O 0.80342340102743 0.76132980193595 0.25000000000000 15.999 > 23 24 O 0.23867019806405 0.04209359909147 0.25000000000000 15.999 > 24 *25 O 0.39887960568299 0.32063756398365 0.87816758651056 15.999 > 25 26 O 0.67936243601635 0.07824204169934 0.62183241348944 15.999 > 26 27 O 0.92175795830066 0.60112039431701 0.62183241348944 15.999 > 27 28 O 0.92175795830066 0.60112039431701 0.87816758651056 15.999 > 28 29 O 0.67936243601635 0.07824204169934 0.87816758651056 15.999 > 29 30 O 0.32063756398365 0.39887960568299 0.12183241348944 15.999 > 30 31 O 0.60112039431701 0.92175795830066 0.12183241348944 15.999 > 31 32 O 0.07824204169934 0.67936243601635 0.12183241348944 15.999 > 32 33 O 0.39887960568299 0.32063756398365 0.62183241348944 15.999 > 33 34 O 0.07824204169934 0.67936243601635 0.37816758651056 15.999 > 34 35 O 0.32063756398365 0.39887960568299 0.37816758651056 15.999 > 35 36 O 0.60112039431701 0.92175795830066 0.37816758651056 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.069556262008803 0.000000000000000 0.000000000000000 b -7.034778131004402 12.184593142874050 0.000000000000000 c 0.000000000000000 0.000000000000000 10.869957820000000 Atomic positions (fractional): *1 La 0.32216398098404 0.32216398098404 0.00000000000000 138.905 > 1 2 La 0.82216398098404 0.32216398098404 0.00000000000000 138.905 > 1 3 La 0.32216398098404 0.82216398098404 0.00000000000000 138.905 > 1 4 La 0.82216398098404 0.82216398098404 0.00000000000000 138.905 > 1 5 La 0.17783601901596 0.00000000000000 0.50000000000000 138.905 > 2 6 La 0.67783601901596 0.00000000000000 0.50000000000000 138.905 > 2 7 La 0.17783601901596 0.50000000000000 0.50000000000000 138.905 > 2 8 La 0.67783601901596 0.50000000000000 0.50000000000000 138.905 > 2 9 La 0.00000000000000 0.17783601901596 0.50000000000000 138.905 > 3 10 La 0.50000000000000 0.17783601901596 0.50000000000000 138.905 > 3 11 La 0.00000000000000 0.67783601901596 0.50000000000000 138.905 > 3 12 La 0.50000000000000 0.67783601901596 0.50000000000000 138.905 > 3 13 La 0.00000000000000 0.17783601901596 0.00000000000000 138.905 > 4 14 La 0.50000000000000 0.17783601901596 0.00000000000000 138.905 > 4 15 La 0.00000000000000 0.67783601901596 0.00000000000000 138.905 > 4 16 La 0.50000000000000 0.67783601901596 0.00000000000000 138.905 > 4 17 La 0.17783601901596 0.00000000000000 0.00000000000000 138.905 > 5 18 La 0.67783601901596 0.00000000000000 0.00000000000000 138.905 > 5 19 La 0.17783601901596 0.50000000000000 0.00000000000000 138.905 > 5 20 La 0.67783601901596 0.50000000000000 0.00000000000000 138.905 > 5 21 La 0.32216398098404 0.32216398098404 0.50000000000000 138.905 > 6 22 La 0.82216398098404 0.32216398098404 0.50000000000000 138.905 > 6 23 La 0.32216398098404 0.82216398098404 0.50000000000000 138.905 > 6 24 La 0.82216398098404 0.82216398098404 0.50000000000000 138.905 > 6 *25 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 7 26 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 7 27 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 7 28 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 7 29 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 8 30 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 8 31 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 8 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 8 *33 F 0.16666666666667 0.33333333333333 0.92525539465309 18.998 > 9 34 F 0.66666666666667 0.33333333333333 0.92525539465309 18.998 > 9 35 F 0.16666666666667 0.83333333333333 0.92525539465309 18.998 > 9 36 F 0.66666666666667 0.83333333333333 0.92525539465309 18.998 > 9 37 F 0.16666666666667 0.33333333333333 0.57474460534691 18.998 > 10 38 F 0.66666666666667 0.33333333333333 0.57474460534691 18.998 > 10 39 F 0.16666666666667 0.83333333333333 0.57474460534691 18.998 > 10 40 F 0.66666666666667 0.83333333333333 0.57474460534691 18.998 > 10 41 F 0.33333333333333 0.16666666666667 0.07474460534692 18.998 > 11 42 F 0.83333333333333 0.16666666666667 0.07474460534692 18.998 > 11 43 F 0.33333333333333 0.66666666666667 0.07474460534692 18.998 > 11 44 F 0.83333333333333 0.66666666666667 0.07474460534692 18.998 > 11 45 F 0.33333333333333 0.16666666666667 0.42525539465308 18.998 > 12 46 F 0.83333333333333 0.16666666666667 0.42525539465308 18.998 > 12 47 F 0.33333333333333 0.66666666666667 0.42525539465308 18.998 > 12 48 F 0.83333333333333 0.66666666666667 0.42525539465308 18.998 > 12 *49 Si 0.13705629128170 0.11341174895978 0.75000000000000 28.085 > 13 50 Si 0.63705629128170 0.11341174895978 0.75000000000000 28.085 > 13 51 Si 0.13705629128170 0.61341174895978 0.75000000000000 28.085 > 13 52 Si 0.63705629128170 0.61341174895978 0.75000000000000 28.085 > 13 53 Si 0.38658825104022 0.02364454232192 0.75000000000000 28.085 > 14 54 Si 0.88658825104022 0.02364454232192 0.75000000000000 28.085 > 14 55 Si 0.38658825104022 0.52364454232192 0.75000000000000 28.085 > 14 56 Si 0.88658825104022 0.52364454232192 0.75000000000000 28.085 > 14 57 Si 0.47635545767808 0.36294370871830 0.75000000000000 28.085 > 15 58 Si 0.97635545767808 0.36294370871830 0.75000000000000 28.085 > 15 59 Si 0.47635545767808 0.86294370871830 0.75000000000000 28.085 > 15 60 Si 0.97635545767808 0.86294370871830 0.75000000000000 28.085 > 15 61 Si 0.11341174895978 0.13705629128170 0.25000000000000 28.085 > 16 62 Si 0.61341174895978 0.13705629128170 0.25000000000000 28.085 > 16 63 Si 0.11341174895978 0.63705629128170 0.25000000000000 28.085 > 16 64 Si 0.61341174895978 0.63705629128170 0.25000000000000 28.085 > 16 65 Si 0.36294370871830 0.47635545767808 0.25000000000000 28.085 > 17 66 Si 0.86294370871830 0.47635545767808 0.25000000000000 28.085 > 17 67 Si 0.36294370871830 0.97635545767808 0.25000000000000 28.085 > 17 68 Si 0.86294370871830 0.97635545767808 0.25000000000000 28.085 > 17 69 Si 0.02364454232192 0.38658825104022 0.25000000000000 28.085 > 18 70 Si 0.52364454232192 0.38658825104022 0.25000000000000 28.085 > 18 71 Si 0.02364454232192 0.88658825104022 0.25000000000000 28.085 > 18 72 Si 0.52364454232192 0.88658825104022 0.25000000000000 28.085 > 18 *73 O 0.09828829948629 0.47895320045426 0.75000000000000 15.999 > 19 74 O 0.59828829948629 0.47895320045426 0.75000000000000 15.999 > 19 75 O 0.09828829948629 0.97895320045426 0.75000000000000 15.999 > 19 76 O 0.59828829948629 0.97895320045426 0.75000000000000 15.999 > 19 77 O 0.02104679954574 0.11933509903202 0.75000000000000 15.999 > 20 78 O 0.52104679954574 0.11933509903202 0.75000000000000 15.999 > 20 79 O 0.02104679954574 0.61933509903202 0.75000000000000 15.999 > 20 80 O 0.52104679954574 0.61933509903202 0.75000000000000 15.999 > 20 81 O 0.38066490096798 0.40171170051371 0.75000000000000 15.999 > 21 82 O 0.88066490096798 0.40171170051371 0.75000000000000 15.999 > 21 83 O 0.38066490096798 0.90171170051371 0.75000000000000 15.999 > 21 84 O 0.88066490096798 0.90171170051371 0.75000000000000 15.999 > 21 85 O 0.47895320045426 0.09828829948629 0.25000000000000 15.999 > 22 86 O 0.97895320045426 0.09828829948629 0.25000000000000 15.999 > 22 87 O 0.47895320045426 0.59828829948629 0.25000000000000 15.999 > 22 88 O 0.97895320045426 0.59828829948629 0.25000000000000 15.999 > 22 89 O 0.40171170051371 0.38066490096798 0.25000000000000 15.999 > 23 90 O 0.90171170051371 0.38066490096798 0.25000000000000 15.999 > 23 91 O 0.40171170051371 0.88066490096798 0.25000000000000 15.999 > 23 92 O 0.90171170051371 0.88066490096798 0.25000000000000 15.999 > 23 93 O 0.11933509903202 0.02104679954574 0.25000000000000 15.999 > 24 94 O 0.61933509903202 0.02104679954574 0.25000000000000 15.999 > 24 95 O 0.11933509903202 0.52104679954574 0.25000000000000 15.999 > 24 96 O 0.61933509903202 0.52104679954574 0.25000000000000 15.999 > 24 *97 O 0.19943980284150 0.16031878199183 0.87816758651056 15.999 > 25 98 O 0.69943980284150 0.16031878199183 0.87816758651056 15.999 > 25 99 O 0.19943980284150 0.66031878199183 0.87816758651056 15.999 > 25 100 O 0.69943980284150 0.66031878199183 0.87816758651056 15.999 > 25 101 O 0.33968121800817 0.03912102084967 0.62183241348944 15.999 > 26 102 O 0.83968121800817 0.03912102084967 0.62183241348944 15.999 > 26 103 O 0.33968121800817 0.53912102084967 0.62183241348944 15.999 > 26 104 O 0.83968121800817 0.53912102084967 0.62183241348944 15.999 > 26 105 O 0.46087897915033 0.30056019715850 0.62183241348944 15.999 > 27 106 O 0.96087897915033 0.30056019715850 0.62183241348944 15.999 > 27 107 O 0.46087897915033 0.80056019715850 0.62183241348944 15.999 > 27 108 O 0.96087897915033 0.80056019715850 0.62183241348944 15.999 > 27 109 O 0.46087897915033 0.30056019715850 0.87816758651056 15.999 > 28 110 O 0.96087897915033 0.30056019715850 0.87816758651056 15.999 > 28 111 O 0.46087897915033 0.80056019715850 0.87816758651056 15.999 > 28 112 O 0.96087897915033 0.80056019715850 0.87816758651056 15.999 > 28 113 O 0.33968121800817 0.03912102084967 0.87816758651056 15.999 > 29 114 O 0.83968121800817 0.03912102084967 0.87816758651056 15.999 > 29 115 O 0.33968121800817 0.53912102084967 0.87816758651056 15.999 > 29 116 O 0.83968121800817 0.53912102084967 0.87816758651056 15.999 > 29 117 O 0.16031878199183 0.19943980284150 0.12183241348944 15.999 > 30 118 O 0.66031878199183 0.19943980284150 0.12183241348944 15.999 > 30 119 O 0.16031878199183 0.69943980284150 0.12183241348944 15.999 > 30 120 O 0.66031878199183 0.69943980284150 0.12183241348944 15.999 > 30 121 O 0.30056019715850 0.46087897915033 0.12183241348944 15.999 > 31 122 O 0.80056019715850 0.46087897915033 0.12183241348944 15.999 > 31 123 O 0.30056019715850 0.96087897915033 0.12183241348944 15.999 > 31 124 O 0.80056019715850 0.96087897915033 0.12183241348944 15.999 > 31 125 O 0.03912102084967 0.33968121800817 0.12183241348944 15.999 > 32 126 O 0.53912102084967 0.33968121800817 0.12183241348944 15.999 > 32 127 O 0.03912102084967 0.83968121800817 0.12183241348944 15.999 > 32 128 O 0.53912102084967 0.83968121800817 0.12183241348944 15.999 > 32 129 O 0.19943980284150 0.16031878199183 0.62183241348944 15.999 > 33 130 O 0.69943980284150 0.16031878199183 0.62183241348944 15.999 > 33 131 O 0.19943980284150 0.66031878199183 0.62183241348944 15.999 > 33 132 O 0.69943980284150 0.66031878199183 0.62183241348944 15.999 > 33 133 O 0.03912102084967 0.33968121800817 0.37816758651056 15.999 > 34 134 O 0.53912102084967 0.33968121800817 0.37816758651056 15.999 > 34 135 O 0.03912102084967 0.83968121800817 0.37816758651056 15.999 > 34 136 O 0.53912102084967 0.83968121800817 0.37816758651056 15.999 > 34 137 O 0.16031878199183 0.19943980284150 0.37816758651056 15.999 > 35 138 O 0.66031878199183 0.19943980284150 0.37816758651056 15.999 > 35 139 O 0.16031878199183 0.69943980284150 0.37816758651056 15.999 > 35 140 O 0.66031878199183 0.69943980284150 0.37816758651056 15.999 > 35 141 O 0.30056019715850 0.46087897915033 0.37816758651056 15.999 > 36 142 O 0.80056019715850 0.46087897915033 0.37816758651056 15.999 > 36 143 O 0.30056019715850 0.96087897915033 0.37816758651056 15.999 > 36 144 O 0.80056019715850 0.96087897915033 0.37816758651056 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3532503 -0.0000000 0.0000000 0.0000000 3.3532503 0.0000000 0.0000000 0.0000000 3.3631568 -------------------------- Born effective charges -------------------------- 1 La 4.3360902 0.2060014 -0.2870747 0.2060014 4.5739601 0.1657426 -0.5010906 0.2893048 3.6975219 2 La 4.6928951 -0.0000000 0.0000000 -0.0000000 4.2171552 0.3314853 -0.0000000 0.5786096 3.6975219 3 La 4.3360902 -0.2060014 -0.2870747 -0.2060014 4.5739601 -0.1657426 -0.5010906 -0.2893048 3.6975219 4 La 4.3360902 -0.2060014 0.2870747 -0.2060014 4.5739601 0.1657426 0.5010906 0.2893048 3.6975219 5 La 4.6928951 -0.0000000 -0.0000000 -0.0000000 4.2171552 -0.3314853 0.0000000 -0.5786096 3.6975219 6 La 4.3360902 0.2060014 0.2870747 0.2060014 4.5739601 -0.1657426 0.5010906 -0.2893048 3.6975219 7 F -1.7591529 0.0000000 0.0000000 0.0000000 -1.7591529 0.0000000 0.0000000 0.0000000 -0.9613037 8 F -1.7591529 0.0000000 0.0000000 0.0000000 -1.7591529 0.0000000 0.0000000 0.0000000 -0.9613037 9 F -1.7468952 -0.0720775 0.0000000 0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 10 F -1.7468952 -0.0720775 0.0000000 0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 11 F -1.7468952 0.0720775 0.0000000 -0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 12 F -1.7468952 0.0720775 0.0000000 -0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 13 Si 3.1378266 0.2424917 0.0000000 0.1657879 2.7926848 0.0000000 0.0000000 0.0000000 3.6261823 14 Si 3.0557605 -0.2131688 0.0000000 -0.2898726 2.8747509 0.0000000 0.0000000 0.0000000 3.6261823 15 Si 2.7021800 0.0857328 0.0000000 0.0090290 3.2283314 0.0000000 0.0000000 0.0000000 3.6261823 16 Si 2.7021800 -0.0857328 0.0000000 -0.0090290 3.2283314 0.0000000 0.0000000 0.0000000 3.6261823 17 Si 3.0557605 0.2131688 0.0000000 0.2898726 2.8747509 0.0000000 0.0000000 0.0000000 3.6261823 18 Si 3.1378266 -0.2424917 0.0000000 -0.1657879 2.7926848 0.0000000 0.0000000 0.0000000 3.6261823 19 O -1.3752872 -0.3476690 0.0000000 -0.2926659 -2.5956900 0.0000000 0.0000000 0.0000000 -1.7477542 20 O -2.5678624 -0.3958678 0.0000000 -0.3408646 -1.4031147 0.0000000 0.0000000 0.0000000 -1.7477542 21 O -2.0133162 0.6610321 0.0000000 0.7160352 -1.9576610 0.0000000 0.0000000 0.0000000 -1.7477542 22 O -2.0133162 -0.6610321 0.0000000 -0.7160352 -1.9576610 0.0000000 0.0000000 0.0000000 -1.7477542 23 O -2.5678624 0.3958678 0.0000000 0.3408646 -1.4031147 0.0000000 0.0000000 0.0000000 -1.7477542 24 O -1.3752872 0.3476690 0.0000000 0.2926659 -2.5956900 0.0000000 0.0000000 0.0000000 -1.7477542 25 O -1.5051505 -0.0860657 -0.4475231 -0.1295178 -2.1786607 -0.3649927 -0.4390983 -0.3595946 -2.3693236 26 O -2.1036335 -0.2160166 -0.5398545 -0.2594687 -1.5801777 0.2050700 -0.5309672 0.2004730 -2.3693236 27 O -1.9169328 0.3672604 0.0923314 0.3238083 -1.7668784 -0.5700627 0.0918689 -0.5600676 -2.3693236 28 O -1.9169328 0.3672604 -0.0923314 0.3238083 -1.7668784 0.5700627 -0.0918689 0.5600676 -2.3693236 29 O -2.1036335 -0.2160166 0.5398545 -0.2594687 -1.5801777 -0.2050700 0.5309672 -0.2004730 -2.3693236 30 O -1.9169328 -0.3672604 0.0923314 -0.3238083 -1.7668784 0.5700627 0.0918689 0.5600676 -2.3693236 31 O -2.1036335 0.2160166 -0.5398545 0.2594687 -1.5801777 -0.2050700 -0.5309672 -0.2004730 -2.3693236 32 O -1.5051505 0.0860657 0.4475231 0.1295178 -2.1786607 -0.3649927 0.4390983 -0.3595946 -2.3693236 33 O -1.5051505 -0.0860657 0.4475231 -0.1295178 -2.1786607 0.3649927 0.4390983 0.3595946 -2.3693236 34 O -1.5051505 0.0860657 -0.4475231 0.1295178 -2.1786607 0.3649927 -0.4390983 0.3595946 -2.3693236 35 O -1.9169328 -0.3672604 -0.0923314 -0.3238083 -1.7668784 -0.5700627 -0.0918689 -0.5600676 -2.3693236 36 O -2.1036335 0.2160166 0.5398545 0.2594687 -1.5801777 0.2050700 0.5309672 0.2004730 -2.3693236 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2062 Number of blocks in projector: 954 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1022 Use submatrix version of eigh solver. (1) Block: 500 / 1022 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1022 / 1022 (2) Block: 250 / 522 (2) 236 eigenvectors found. (2) Block: 522 / 522 (2) 260 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 31 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 762 Use submatrix version of eigh solver. (1) Block: 500 / 762 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 762 / 762 (1) 258 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 278 Use standard eigh solver. Tree of FC basis block matrices: - (2062, 2033), data: False |-- (278, 272), data: True |-- (762, 756), data: False |-- (762, 4), data: (762, 10) @ (10, 4) |-- (262, 258), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (1022, 1005), data: False |-- (1022, 14), data: (1022, 31) @ (31, 14) |-- (522, 508), data: False |-- (522, 12), data: (522, 26) @ (26, 12) |-- (272, 260), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 400 - Time: 0.873 Solver_block: 200 / 400 - Time: 0.721 Solver_block: 300 / 400 - Time: 0.728 Solver_block: 400 / 400 - Time: 0.726 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.133 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2062 Number of blocks in projector: 954 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1022 Use submatrix version of eigh solver. (1) Block: 500 / 1022 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1022 / 1022 (2) Block: 250 / 522 (2) 236 eigenvectors found. (2) Block: 522 / 522 (2) 260 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 31 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 762 Use submatrix version of eigh solver. (1) Block: 500 / 762 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 762 / 762 (1) 258 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 278 Use standard eigh solver. Tree of FC basis block matrices: - (2062, 2033), data: False |-- (278, 272), data: True |-- (762, 756), data: False |-- (762, 4), data: (762, 10) @ (10, 4) |-- (262, 258), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (1022, 1005), data: False |-- (1022, 14), data: (1022, 31) @ (31, 14) |-- (522, 508), data: False |-- (522, 12), data: (522, 26) @ (26, 12) |-- (272, 260), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 10:27:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:27:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62c (190) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.034778131004401 0.000000000000000 0.000000000000000 b -3.517389065502201 6.092296571437025 0.000000000000000 c 0.000000000000000 0.000000000000000 10.869957820000000 Atomic positions (fractional): 1 La 0.64432796196809 0.64432796196809 0.00000000000000 138.905 2 La 0.35567203803191 0.00000000000000 0.50000000000000 138.905 3 La 0.00000000000000 0.35567203803191 0.50000000000000 138.905 4 La 0.00000000000000 0.35567203803191 0.00000000000000 138.905 5 La 0.35567203803191 0.00000000000000 0.00000000000000 138.905 6 La 0.64432796196809 0.64432796196809 0.50000000000000 138.905 7 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 8 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 9 F 0.33333333333333 0.66666666666667 0.92525539465309 18.998 10 F 0.33333333333333 0.66666666666667 0.57474460534691 18.998 11 F 0.66666666666667 0.33333333333333 0.07474460534692 18.998 12 F 0.66666666666667 0.33333333333333 0.42525539465308 18.998 13 Si 0.27411258256339 0.22682349791956 0.75000000000000 28.085 14 Si 0.77317650208044 0.04728908464384 0.75000000000000 28.085 15 Si 0.95271091535616 0.72588741743661 0.75000000000000 28.085 16 Si 0.22682349791956 0.27411258256339 0.25000000000000 28.085 17 Si 0.72588741743661 0.95271091535616 0.25000000000000 28.085 18 Si 0.04728908464384 0.77317650208044 0.25000000000000 28.085 19 O 0.19657659897258 0.95790640090853 0.75000000000000 15.999 20 O 0.04209359909147 0.23867019806405 0.75000000000000 15.999 21 O 0.76132980193595 0.80342340102743 0.75000000000000 15.999 22 O 0.95790640090853 0.19657659897258 0.25000000000000 15.999 23 O 0.80342340102743 0.76132980193595 0.25000000000000 15.999 24 O 0.23867019806405 0.04209359909147 0.25000000000000 15.999 25 O 0.39887960568299 0.32063756398365 0.87816758651056 15.999 26 O 0.67936243601635 0.07824204169934 0.62183241348944 15.999 27 O 0.92175795830066 0.60112039431701 0.62183241348944 15.999 28 O 0.92175795830066 0.60112039431701 0.87816758651056 15.999 29 O 0.67936243601635 0.07824204169934 0.87816758651056 15.999 30 O 0.32063756398365 0.39887960568299 0.12183241348944 15.999 31 O 0.60112039431701 0.92175795830066 0.12183241348944 15.999 32 O 0.07824204169934 0.67936243601635 0.12183241348944 15.999 33 O 0.39887960568299 0.32063756398365 0.62183241348944 15.999 34 O 0.07824204169934 0.67936243601635 0.37816758651056 15.999 35 O 0.32063756398365 0.39887960568299 0.37816758651056 15.999 36 O 0.60112039431701 0.92175795830066 0.37816758651056 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.069556262008803 0.000000000000000 0.000000000000000 b -7.034778131004402 12.184593142874050 0.000000000000000 c 0.000000000000000 0.000000000000000 10.869957820000000 Atomic positions (fractional): 1 La 0.32216398098404 0.32216398098404 0.00000000000000 138.905 > 1 2 La 0.82216398098404 0.32216398098404 0.00000000000000 138.905 > 1 3 La 0.32216398098404 0.82216398098404 0.00000000000000 138.905 > 1 4 La 0.82216398098404 0.82216398098404 0.00000000000000 138.905 > 1 5 La 0.17783601901596 0.00000000000000 0.50000000000000 138.905 > 5 6 La 0.67783601901596 0.00000000000000 0.50000000000000 138.905 > 5 7 La 0.17783601901596 0.50000000000000 0.50000000000000 138.905 > 5 8 La 0.67783601901596 0.50000000000000 0.50000000000000 138.905 > 5 9 La 0.00000000000000 0.17783601901596 0.50000000000000 138.905 > 9 10 La 0.50000000000000 0.17783601901596 0.50000000000000 138.905 > 9 11 La 0.00000000000000 0.67783601901596 0.50000000000000 138.905 > 9 12 La 0.50000000000000 0.67783601901596 0.50000000000000 138.905 > 9 13 La 0.00000000000000 0.17783601901596 0.00000000000000 138.905 > 13 14 La 0.50000000000000 0.17783601901596 0.00000000000000 138.905 > 13 15 La 0.00000000000000 0.67783601901596 0.00000000000000 138.905 > 13 16 La 0.50000000000000 0.67783601901596 0.00000000000000 138.905 > 13 17 La 0.17783601901596 0.00000000000000 0.00000000000000 138.905 > 17 18 La 0.67783601901596 0.00000000000000 0.00000000000000 138.905 > 17 19 La 0.17783601901596 0.50000000000000 0.00000000000000 138.905 > 17 20 La 0.67783601901596 0.50000000000000 0.00000000000000 138.905 > 17 21 La 0.32216398098404 0.32216398098404 0.50000000000000 138.905 > 21 22 La 0.82216398098404 0.32216398098404 0.50000000000000 138.905 > 21 23 La 0.32216398098404 0.82216398098404 0.50000000000000 138.905 > 21 24 La 0.82216398098404 0.82216398098404 0.50000000000000 138.905 > 21 25 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 25 26 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 25 27 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 25 28 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 25 29 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 29 30 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 29 31 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 29 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 29 33 F 0.16666666666667 0.33333333333333 0.92525539465309 18.998 > 33 34 F 0.66666666666667 0.33333333333333 0.92525539465309 18.998 > 33 35 F 0.16666666666667 0.83333333333333 0.92525539465309 18.998 > 33 36 F 0.66666666666667 0.83333333333333 0.92525539465309 18.998 > 33 37 F 0.16666666666667 0.33333333333333 0.57474460534691 18.998 > 37 38 F 0.66666666666667 0.33333333333333 0.57474460534691 18.998 > 37 39 F 0.16666666666667 0.83333333333333 0.57474460534691 18.998 > 37 40 F 0.66666666666667 0.83333333333333 0.57474460534691 18.998 > 37 41 F 0.33333333333333 0.16666666666667 0.07474460534692 18.998 > 41 42 F 0.83333333333333 0.16666666666667 0.07474460534692 18.998 > 41 43 F 0.33333333333333 0.66666666666667 0.07474460534692 18.998 > 41 44 F 0.83333333333333 0.66666666666667 0.07474460534692 18.998 > 41 45 F 0.33333333333333 0.16666666666667 0.42525539465308 18.998 > 45 46 F 0.83333333333333 0.16666666666667 0.42525539465308 18.998 > 45 47 F 0.33333333333333 0.66666666666667 0.42525539465308 18.998 > 45 48 F 0.83333333333333 0.66666666666667 0.42525539465308 18.998 > 45 49 Si 0.13705629128170 0.11341174895978 0.75000000000000 28.085 > 49 50 Si 0.63705629128170 0.11341174895978 0.75000000000000 28.085 > 49 51 Si 0.13705629128170 0.61341174895978 0.75000000000000 28.085 > 49 52 Si 0.63705629128170 0.61341174895978 0.75000000000000 28.085 > 49 53 Si 0.38658825104022 0.02364454232192 0.75000000000000 28.085 > 53 54 Si 0.88658825104022 0.02364454232192 0.75000000000000 28.085 > 53 55 Si 0.38658825104022 0.52364454232192 0.75000000000000 28.085 > 53 56 Si 0.88658825104022 0.52364454232192 0.75000000000000 28.085 > 53 57 Si 0.47635545767808 0.36294370871830 0.75000000000000 28.085 > 57 58 Si 0.97635545767808 0.36294370871830 0.75000000000000 28.085 > 57 59 Si 0.47635545767808 0.86294370871830 0.75000000000000 28.085 > 57 60 Si 0.97635545767808 0.86294370871830 0.75000000000000 28.085 > 57 61 Si 0.11341174895978 0.13705629128170 0.25000000000000 28.085 > 61 62 Si 0.61341174895978 0.13705629128170 0.25000000000000 28.085 > 61 63 Si 0.11341174895978 0.63705629128170 0.25000000000000 28.085 > 61 64 Si 0.61341174895978 0.63705629128170 0.25000000000000 28.085 > 61 65 Si 0.36294370871830 0.47635545767808 0.25000000000000 28.085 > 65 66 Si 0.86294370871830 0.47635545767808 0.25000000000000 28.085 > 65 67 Si 0.36294370871830 0.97635545767808 0.25000000000000 28.085 > 65 68 Si 0.86294370871830 0.97635545767808 0.25000000000000 28.085 > 65 69 Si 0.02364454232192 0.38658825104022 0.25000000000000 28.085 > 69 70 Si 0.52364454232192 0.38658825104022 0.25000000000000 28.085 > 69 71 Si 0.02364454232192 0.88658825104022 0.25000000000000 28.085 > 69 72 Si 0.52364454232192 0.88658825104022 0.25000000000000 28.085 > 69 73 O 0.09828829948629 0.47895320045426 0.75000000000000 15.999 > 73 74 O 0.59828829948629 0.47895320045426 0.75000000000000 15.999 > 73 75 O 0.09828829948629 0.97895320045426 0.75000000000000 15.999 > 73 76 O 0.59828829948629 0.97895320045426 0.75000000000000 15.999 > 73 77 O 0.02104679954574 0.11933509903202 0.75000000000000 15.999 > 77 78 O 0.52104679954574 0.11933509903202 0.75000000000000 15.999 > 77 79 O 0.02104679954574 0.61933509903202 0.75000000000000 15.999 > 77 80 O 0.52104679954574 0.61933509903202 0.75000000000000 15.999 > 77 81 O 0.38066490096798 0.40171170051371 0.75000000000000 15.999 > 81 82 O 0.88066490096798 0.40171170051371 0.75000000000000 15.999 > 81 83 O 0.38066490096798 0.90171170051371 0.75000000000000 15.999 > 81 84 O 0.88066490096798 0.90171170051371 0.75000000000000 15.999 > 81 85 O 0.47895320045426 0.09828829948629 0.25000000000000 15.999 > 85 86 O 0.97895320045426 0.09828829948629 0.25000000000000 15.999 > 85 87 O 0.47895320045426 0.59828829948629 0.25000000000000 15.999 > 85 88 O 0.97895320045426 0.59828829948629 0.25000000000000 15.999 > 85 89 O 0.40171170051371 0.38066490096798 0.25000000000000 15.999 > 89 90 O 0.90171170051371 0.38066490096798 0.25000000000000 15.999 > 89 91 O 0.40171170051371 0.88066490096798 0.25000000000000 15.999 > 89 92 O 0.90171170051371 0.88066490096798 0.25000000000000 15.999 > 89 93 O 0.11933509903202 0.02104679954574 0.25000000000000 15.999 > 93 94 O 0.61933509903202 0.02104679954574 0.25000000000000 15.999 > 93 95 O 0.11933509903202 0.52104679954574 0.25000000000000 15.999 > 93 96 O 0.61933509903202 0.52104679954574 0.25000000000000 15.999 > 93 97 O 0.19943980284150 0.16031878199183 0.87816758651056 15.999 > 97 98 O 0.69943980284150 0.16031878199183 0.87816758651056 15.999 > 97 99 O 0.19943980284150 0.66031878199183 0.87816758651056 15.999 > 97 100 O 0.69943980284150 0.66031878199183 0.87816758651056 15.999 > 97 101 O 0.33968121800817 0.03912102084967 0.62183241348944 15.999 > 101 102 O 0.83968121800817 0.03912102084967 0.62183241348944 15.999 > 101 103 O 0.33968121800817 0.53912102084967 0.62183241348944 15.999 > 101 104 O 0.83968121800817 0.53912102084967 0.62183241348944 15.999 > 101 105 O 0.46087897915033 0.30056019715850 0.62183241348944 15.999 > 105 106 O 0.96087897915033 0.30056019715850 0.62183241348944 15.999 > 105 107 O 0.46087897915033 0.80056019715850 0.62183241348944 15.999 > 105 108 O 0.96087897915033 0.80056019715850 0.62183241348944 15.999 > 105 109 O 0.46087897915033 0.30056019715850 0.87816758651056 15.999 > 109 110 O 0.96087897915033 0.30056019715850 0.87816758651056 15.999 > 109 111 O 0.46087897915033 0.80056019715850 0.87816758651056 15.999 > 109 112 O 0.96087897915033 0.80056019715850 0.87816758651056 15.999 > 109 113 O 0.33968121800817 0.03912102084967 0.87816758651056 15.999 > 113 114 O 0.83968121800817 0.03912102084967 0.87816758651056 15.999 > 113 115 O 0.33968121800817 0.53912102084967 0.87816758651056 15.999 > 113 116 O 0.83968121800817 0.53912102084967 0.87816758651056 15.999 > 113 117 O 0.16031878199183 0.19943980284150 0.12183241348944 15.999 > 117 118 O 0.66031878199183 0.19943980284150 0.12183241348944 15.999 > 117 119 O 0.16031878199183 0.69943980284150 0.12183241348944 15.999 > 117 120 O 0.66031878199183 0.69943980284150 0.12183241348944 15.999 > 117 121 O 0.30056019715850 0.46087897915033 0.12183241348944 15.999 > 121 122 O 0.80056019715850 0.46087897915033 0.12183241348944 15.999 > 121 123 O 0.30056019715850 0.96087897915033 0.12183241348944 15.999 > 121 124 O 0.80056019715850 0.96087897915033 0.12183241348944 15.999 > 121 125 O 0.03912102084967 0.33968121800817 0.12183241348944 15.999 > 125 126 O 0.53912102084967 0.33968121800817 0.12183241348944 15.999 > 125 127 O 0.03912102084967 0.83968121800817 0.12183241348944 15.999 > 125 128 O 0.53912102084967 0.83968121800817 0.12183241348944 15.999 > 125 129 O 0.19943980284150 0.16031878199183 0.62183241348944 15.999 > 129 130 O 0.69943980284150 0.16031878199183 0.62183241348944 15.999 > 129 131 O 0.19943980284150 0.66031878199183 0.62183241348944 15.999 > 129 132 O 0.69943980284150 0.66031878199183 0.62183241348944 15.999 > 129 133 O 0.03912102084967 0.33968121800817 0.37816758651056 15.999 > 133 134 O 0.53912102084967 0.33968121800817 0.37816758651056 15.999 > 133 135 O 0.03912102084967 0.83968121800817 0.37816758651056 15.999 > 133 136 O 0.53912102084967 0.83968121800817 0.37816758651056 15.999 > 133 137 O 0.16031878199183 0.19943980284150 0.37816758651056 15.999 > 137 138 O 0.66031878199183 0.19943980284150 0.37816758651056 15.999 > 137 139 O 0.16031878199183 0.69943980284150 0.37816758651056 15.999 > 137 140 O 0.66031878199183 0.69943980284150 0.37816758651056 15.999 > 137 141 O 0.30056019715850 0.46087897915033 0.37816758651056 15.999 > 141 142 O 0.80056019715850 0.46087897915033 0.37816758651056 15.999 > 141 143 O 0.30056019715850 0.96087897915033 0.37816758651056 15.999 > 141 144 O 0.80056019715850 0.96087897915033 0.37816758651056 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3532503 -0.0000000 0.0000000 0.0000000 3.3532503 0.0000000 0.0000000 0.0000000 3.3631568 -------------------------- Born effective charges -------------------------- 1 La 4.3360902 0.2060014 -0.2870747 0.2060014 4.5739601 0.1657426 -0.5010906 0.2893048 3.6975219 2 La 4.6928951 -0.0000000 0.0000000 -0.0000000 4.2171552 0.3314853 -0.0000000 0.5786096 3.6975219 3 La 4.3360902 -0.2060014 -0.2870747 -0.2060014 4.5739601 -0.1657426 -0.5010906 -0.2893048 3.6975219 4 La 4.3360902 -0.2060014 0.2870747 -0.2060014 4.5739601 0.1657426 0.5010906 0.2893048 3.6975219 5 La 4.6928951 -0.0000000 -0.0000000 -0.0000000 4.2171552 -0.3314853 0.0000000 -0.5786096 3.6975219 6 La 4.3360902 0.2060014 0.2870747 0.2060014 4.5739601 -0.1657426 0.5010906 -0.2893048 3.6975219 7 F -1.7591529 0.0000000 0.0000000 0.0000000 -1.7591529 0.0000000 0.0000000 0.0000000 -0.9613037 8 F -1.7591529 0.0000000 0.0000000 0.0000000 -1.7591529 0.0000000 0.0000000 0.0000000 -0.9613037 9 F -1.7468952 -0.0720775 0.0000000 0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 10 F -1.7468952 -0.0720775 0.0000000 0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 11 F -1.7468952 0.0720775 0.0000000 -0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 12 F -1.7468952 0.0720775 0.0000000 -0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 13 Si 3.1378266 0.2424917 0.0000000 0.1657879 2.7926848 0.0000000 0.0000000 0.0000000 3.6261823 14 Si 3.0557605 -0.2131688 0.0000000 -0.2898726 2.8747509 0.0000000 0.0000000 0.0000000 3.6261823 15 Si 2.7021800 0.0857328 0.0000000 0.0090290 3.2283314 0.0000000 0.0000000 0.0000000 3.6261823 16 Si 2.7021800 -0.0857328 0.0000000 -0.0090290 3.2283314 0.0000000 0.0000000 0.0000000 3.6261823 17 Si 3.0557605 0.2131688 0.0000000 0.2898726 2.8747509 0.0000000 0.0000000 0.0000000 3.6261823 18 Si 3.1378266 -0.2424917 0.0000000 -0.1657879 2.7926848 0.0000000 0.0000000 0.0000000 3.6261823 19 O -1.3752872 -0.3476690 0.0000000 -0.2926659 -2.5956900 0.0000000 0.0000000 0.0000000 -1.7477542 20 O -2.5678624 -0.3958678 0.0000000 -0.3408646 -1.4031147 0.0000000 0.0000000 0.0000000 -1.7477542 21 O -2.0133162 0.6610321 0.0000000 0.7160352 -1.9576610 0.0000000 0.0000000 0.0000000 -1.7477542 22 O -2.0133162 -0.6610321 0.0000000 -0.7160352 -1.9576610 0.0000000 0.0000000 0.0000000 -1.7477542 23 O -2.5678624 0.3958678 0.0000000 0.3408646 -1.4031147 0.0000000 0.0000000 0.0000000 -1.7477542 24 O -1.3752872 0.3476690 0.0000000 0.2926659 -2.5956900 0.0000000 0.0000000 0.0000000 -1.7477542 25 O -1.5051505 -0.0860657 -0.4475231 -0.1295178 -2.1786607 -0.3649927 -0.4390983 -0.3595946 -2.3693236 26 O -2.1036335 -0.2160166 -0.5398545 -0.2594687 -1.5801777 0.2050700 -0.5309672 0.2004730 -2.3693236 27 O -1.9169328 0.3672604 0.0923314 0.3238083 -1.7668784 -0.5700627 0.0918689 -0.5600676 -2.3693236 28 O -1.9169328 0.3672604 -0.0923314 0.3238083 -1.7668784 0.5700627 -0.0918689 0.5600676 -2.3693236 29 O -2.1036335 -0.2160166 0.5398545 -0.2594687 -1.5801777 -0.2050700 0.5309672 -0.2004730 -2.3693236 30 O -1.9169328 -0.3672604 0.0923314 -0.3238083 -1.7668784 0.5700627 0.0918689 0.5600676 -2.3693236 31 O -2.1036335 0.2160166 -0.5398545 0.2594687 -1.5801777 -0.2050700 -0.5309672 -0.2004730 -2.3693236 32 O -1.5051505 0.0860657 0.4475231 0.1295178 -2.1786607 -0.3649927 0.4390983 -0.3595946 -2.3693236 33 O -1.5051505 -0.0860657 0.4475231 -0.1295178 -2.1786607 0.3649927 0.4390983 0.3595946 -2.3693236 34 O -1.5051505 0.0860657 -0.4475231 0.1295178 -2.1786607 0.3649927 -0.4390983 0.3595946 -2.3693236 35 O -1.9169328 -0.3672604 -0.0923314 -0.3238083 -1.7668784 -0.5700627 -0.0918689 -0.5600676 -2.3693236 36 O -2.1036335 0.2160166 0.5398545 0.2594687 -1.5801777 0.2050700 0.5309672 0.2004730 -2.3693236 ---------------------------------------------------------------------------- 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[ 25, 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[ 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: -0.00000147 (xxx) -0.00000147 (xxx) -0.00000147 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000044 (yx) 0.00000044 (yx) 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 10:27:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:27:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62c (190) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.034778131004401 0.000000000000000 0.000000000000000 b -3.517389065502201 6.092296571437025 0.000000000000000 c 0.000000000000000 0.000000000000000 10.869957820000000 Atomic positions (fractional): 1 La 0.64432796196809 0.64432796196809 0.00000000000000 138.905 2 La 0.35567203803191 0.00000000000000 0.50000000000000 138.905 3 La 0.00000000000000 0.35567203803191 0.50000000000000 138.905 4 La 0.00000000000000 0.35567203803191 0.00000000000000 138.905 5 La 0.35567203803191 0.00000000000000 0.00000000000000 138.905 6 La 0.64432796196809 0.64432796196809 0.50000000000000 138.905 7 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 8 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 9 F 0.33333333333333 0.66666666666667 0.92525539465309 18.998 10 F 0.33333333333333 0.66666666666667 0.57474460534691 18.998 11 F 0.66666666666667 0.33333333333333 0.07474460534692 18.998 12 F 0.66666666666667 0.33333333333333 0.42525539465308 18.998 13 Si 0.27411258256339 0.22682349791956 0.75000000000000 28.085 14 Si 0.77317650208044 0.04728908464384 0.75000000000000 28.085 15 Si 0.95271091535616 0.72588741743661 0.75000000000000 28.085 16 Si 0.22682349791956 0.27411258256339 0.25000000000000 28.085 17 Si 0.72588741743661 0.95271091535616 0.25000000000000 28.085 18 Si 0.04728908464384 0.77317650208044 0.25000000000000 28.085 19 O 0.19657659897258 0.95790640090853 0.75000000000000 15.999 20 O 0.04209359909147 0.23867019806405 0.75000000000000 15.999 21 O 0.76132980193595 0.80342340102743 0.75000000000000 15.999 22 O 0.95790640090853 0.19657659897258 0.25000000000000 15.999 23 O 0.80342340102743 0.76132980193595 0.25000000000000 15.999 24 O 0.23867019806405 0.04209359909147 0.25000000000000 15.999 25 O 0.39887960568299 0.32063756398365 0.87816758651056 15.999 26 O 0.67936243601635 0.07824204169934 0.62183241348944 15.999 27 O 0.92175795830066 0.60112039431701 0.62183241348944 15.999 28 O 0.92175795830066 0.60112039431701 0.87816758651056 15.999 29 O 0.67936243601635 0.07824204169934 0.87816758651056 15.999 30 O 0.32063756398365 0.39887960568299 0.12183241348944 15.999 31 O 0.60112039431701 0.92175795830066 0.12183241348944 15.999 32 O 0.07824204169934 0.67936243601635 0.12183241348944 15.999 33 O 0.39887960568299 0.32063756398365 0.62183241348944 15.999 34 O 0.07824204169934 0.67936243601635 0.37816758651056 15.999 35 O 0.32063756398365 0.39887960568299 0.37816758651056 15.999 36 O 0.60112039431701 0.92175795830066 0.37816758651056 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.069556262008803 0.000000000000000 0.000000000000000 b -7.034778131004402 12.184593142874050 0.000000000000000 c 0.000000000000000 0.000000000000000 10.869957820000000 Atomic positions (fractional): 1 La 0.32216398098404 0.32216398098404 0.00000000000000 138.905 > 1 2 La 0.82216398098404 0.32216398098404 0.00000000000000 138.905 > 1 3 La 0.32216398098404 0.82216398098404 0.00000000000000 138.905 > 1 4 La 0.82216398098404 0.82216398098404 0.00000000000000 138.905 > 1 5 La 0.17783601901596 0.00000000000000 0.50000000000000 138.905 > 5 6 La 0.67783601901596 0.00000000000000 0.50000000000000 138.905 > 5 7 La 0.17783601901596 0.50000000000000 0.50000000000000 138.905 > 5 8 La 0.67783601901596 0.50000000000000 0.50000000000000 138.905 > 5 9 La 0.00000000000000 0.17783601901596 0.50000000000000 138.905 > 9 10 La 0.50000000000000 0.17783601901596 0.50000000000000 138.905 > 9 11 La 0.00000000000000 0.67783601901596 0.50000000000000 138.905 > 9 12 La 0.50000000000000 0.67783601901596 0.50000000000000 138.905 > 9 13 La 0.00000000000000 0.17783601901596 0.00000000000000 138.905 > 13 14 La 0.50000000000000 0.17783601901596 0.00000000000000 138.905 > 13 15 La 0.00000000000000 0.67783601901596 0.00000000000000 138.905 > 13 16 La 0.50000000000000 0.67783601901596 0.00000000000000 138.905 > 13 17 La 0.17783601901596 0.00000000000000 0.00000000000000 138.905 > 17 18 La 0.67783601901596 0.00000000000000 0.00000000000000 138.905 > 17 19 La 0.17783601901596 0.50000000000000 0.00000000000000 138.905 > 17 20 La 0.67783601901596 0.50000000000000 0.00000000000000 138.905 > 17 21 La 0.32216398098404 0.32216398098404 0.50000000000000 138.905 > 21 22 La 0.82216398098404 0.32216398098404 0.50000000000000 138.905 > 21 23 La 0.32216398098404 0.82216398098404 0.50000000000000 138.905 > 21 24 La 0.82216398098404 0.82216398098404 0.50000000000000 138.905 > 21 25 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 25 26 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 25 27 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 25 28 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 25 29 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 29 30 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 29 31 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 29 32 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 29 33 F 0.16666666666667 0.33333333333333 0.92525539465309 18.998 > 33 34 F 0.66666666666667 0.33333333333333 0.92525539465309 18.998 > 33 35 F 0.16666666666667 0.83333333333333 0.92525539465309 18.998 > 33 36 F 0.66666666666667 0.83333333333333 0.92525539465309 18.998 > 33 37 F 0.16666666666667 0.33333333333333 0.57474460534691 18.998 > 37 38 F 0.66666666666667 0.33333333333333 0.57474460534691 18.998 > 37 39 F 0.16666666666667 0.83333333333333 0.57474460534691 18.998 > 37 40 F 0.66666666666667 0.83333333333333 0.57474460534691 18.998 > 37 41 F 0.33333333333333 0.16666666666667 0.07474460534692 18.998 > 41 42 F 0.83333333333333 0.16666666666667 0.07474460534692 18.998 > 41 43 F 0.33333333333333 0.66666666666667 0.07474460534692 18.998 > 41 44 F 0.83333333333333 0.66666666666667 0.07474460534692 18.998 > 41 45 F 0.33333333333333 0.16666666666667 0.42525539465308 18.998 > 45 46 F 0.83333333333333 0.16666666666667 0.42525539465308 18.998 > 45 47 F 0.33333333333333 0.66666666666667 0.42525539465308 18.998 > 45 48 F 0.83333333333333 0.66666666666667 0.42525539465308 18.998 > 45 49 Si 0.13705629128170 0.11341174895978 0.75000000000000 28.085 > 49 50 Si 0.63705629128170 0.11341174895978 0.75000000000000 28.085 > 49 51 Si 0.13705629128170 0.61341174895978 0.75000000000000 28.085 > 49 52 Si 0.63705629128170 0.61341174895978 0.75000000000000 28.085 > 49 53 Si 0.38658825104022 0.02364454232192 0.75000000000000 28.085 > 53 54 Si 0.88658825104022 0.02364454232192 0.75000000000000 28.085 > 53 55 Si 0.38658825104022 0.52364454232192 0.75000000000000 28.085 > 53 56 Si 0.88658825104022 0.52364454232192 0.75000000000000 28.085 > 53 57 Si 0.47635545767808 0.36294370871830 0.75000000000000 28.085 > 57 58 Si 0.97635545767808 0.36294370871830 0.75000000000000 28.085 > 57 59 Si 0.47635545767808 0.86294370871830 0.75000000000000 28.085 > 57 60 Si 0.97635545767808 0.86294370871830 0.75000000000000 28.085 > 57 61 Si 0.11341174895978 0.13705629128170 0.25000000000000 28.085 > 61 62 Si 0.61341174895978 0.13705629128170 0.25000000000000 28.085 > 61 63 Si 0.11341174895978 0.63705629128170 0.25000000000000 28.085 > 61 64 Si 0.61341174895978 0.63705629128170 0.25000000000000 28.085 > 61 65 Si 0.36294370871830 0.47635545767808 0.25000000000000 28.085 > 65 66 Si 0.86294370871830 0.47635545767808 0.25000000000000 28.085 > 65 67 Si 0.36294370871830 0.97635545767808 0.25000000000000 28.085 > 65 68 Si 0.86294370871830 0.97635545767808 0.25000000000000 28.085 > 65 69 Si 0.02364454232192 0.38658825104022 0.25000000000000 28.085 > 69 70 Si 0.52364454232192 0.38658825104022 0.25000000000000 28.085 > 69 71 Si 0.02364454232192 0.88658825104022 0.25000000000000 28.085 > 69 72 Si 0.52364454232192 0.88658825104022 0.25000000000000 28.085 > 69 73 O 0.09828829948629 0.47895320045426 0.75000000000000 15.999 > 73 74 O 0.59828829948629 0.47895320045426 0.75000000000000 15.999 > 73 75 O 0.09828829948629 0.97895320045426 0.75000000000000 15.999 > 73 76 O 0.59828829948629 0.97895320045426 0.75000000000000 15.999 > 73 77 O 0.02104679954574 0.11933509903202 0.75000000000000 15.999 > 77 78 O 0.52104679954574 0.11933509903202 0.75000000000000 15.999 > 77 79 O 0.02104679954574 0.61933509903202 0.75000000000000 15.999 > 77 80 O 0.52104679954574 0.61933509903202 0.75000000000000 15.999 > 77 81 O 0.38066490096798 0.40171170051371 0.75000000000000 15.999 > 81 82 O 0.88066490096798 0.40171170051371 0.75000000000000 15.999 > 81 83 O 0.38066490096798 0.90171170051371 0.75000000000000 15.999 > 81 84 O 0.88066490096798 0.90171170051371 0.75000000000000 15.999 > 81 85 O 0.47895320045426 0.09828829948629 0.25000000000000 15.999 > 85 86 O 0.97895320045426 0.09828829948629 0.25000000000000 15.999 > 85 87 O 0.47895320045426 0.59828829948629 0.25000000000000 15.999 > 85 88 O 0.97895320045426 0.59828829948629 0.25000000000000 15.999 > 85 89 O 0.40171170051371 0.38066490096798 0.25000000000000 15.999 > 89 90 O 0.90171170051371 0.38066490096798 0.25000000000000 15.999 > 89 91 O 0.40171170051371 0.88066490096798 0.25000000000000 15.999 > 89 92 O 0.90171170051371 0.88066490096798 0.25000000000000 15.999 > 89 93 O 0.11933509903202 0.02104679954574 0.25000000000000 15.999 > 93 94 O 0.61933509903202 0.02104679954574 0.25000000000000 15.999 > 93 95 O 0.11933509903202 0.52104679954574 0.25000000000000 15.999 > 93 96 O 0.61933509903202 0.52104679954574 0.25000000000000 15.999 > 93 97 O 0.19943980284150 0.16031878199183 0.87816758651056 15.999 > 97 98 O 0.69943980284150 0.16031878199183 0.87816758651056 15.999 > 97 99 O 0.19943980284150 0.66031878199183 0.87816758651056 15.999 > 97 100 O 0.69943980284150 0.66031878199183 0.87816758651056 15.999 > 97 101 O 0.33968121800817 0.03912102084967 0.62183241348944 15.999 > 101 102 O 0.83968121800817 0.03912102084967 0.62183241348944 15.999 > 101 103 O 0.33968121800817 0.53912102084967 0.62183241348944 15.999 > 101 104 O 0.83968121800817 0.53912102084967 0.62183241348944 15.999 > 101 105 O 0.46087897915033 0.30056019715850 0.62183241348944 15.999 > 105 106 O 0.96087897915033 0.30056019715850 0.62183241348944 15.999 > 105 107 O 0.46087897915033 0.80056019715850 0.62183241348944 15.999 > 105 108 O 0.96087897915033 0.80056019715850 0.62183241348944 15.999 > 105 109 O 0.46087897915033 0.30056019715850 0.87816758651056 15.999 > 109 110 O 0.96087897915033 0.30056019715850 0.87816758651056 15.999 > 109 111 O 0.46087897915033 0.80056019715850 0.87816758651056 15.999 > 109 112 O 0.96087897915033 0.80056019715850 0.87816758651056 15.999 > 109 113 O 0.33968121800817 0.03912102084967 0.87816758651056 15.999 > 113 114 O 0.83968121800817 0.03912102084967 0.87816758651056 15.999 > 113 115 O 0.33968121800817 0.53912102084967 0.87816758651056 15.999 > 113 116 O 0.83968121800817 0.53912102084967 0.87816758651056 15.999 > 113 117 O 0.16031878199183 0.19943980284150 0.12183241348944 15.999 > 117 118 O 0.66031878199183 0.19943980284150 0.12183241348944 15.999 > 117 119 O 0.16031878199183 0.69943980284150 0.12183241348944 15.999 > 117 120 O 0.66031878199183 0.69943980284150 0.12183241348944 15.999 > 117 121 O 0.30056019715850 0.46087897915033 0.12183241348944 15.999 > 121 122 O 0.80056019715850 0.46087897915033 0.12183241348944 15.999 > 121 123 O 0.30056019715850 0.96087897915033 0.12183241348944 15.999 > 121 124 O 0.80056019715850 0.96087897915033 0.12183241348944 15.999 > 121 125 O 0.03912102084967 0.33968121800817 0.12183241348944 15.999 > 125 126 O 0.53912102084967 0.33968121800817 0.12183241348944 15.999 > 125 127 O 0.03912102084967 0.83968121800817 0.12183241348944 15.999 > 125 128 O 0.53912102084967 0.83968121800817 0.12183241348944 15.999 > 125 129 O 0.19943980284150 0.16031878199183 0.62183241348944 15.999 > 129 130 O 0.69943980284150 0.16031878199183 0.62183241348944 15.999 > 129 131 O 0.19943980284150 0.66031878199183 0.62183241348944 15.999 > 129 132 O 0.69943980284150 0.66031878199183 0.62183241348944 15.999 > 129 133 O 0.03912102084967 0.33968121800817 0.37816758651056 15.999 > 133 134 O 0.53912102084967 0.33968121800817 0.37816758651056 15.999 > 133 135 O 0.03912102084967 0.83968121800817 0.37816758651056 15.999 > 133 136 O 0.53912102084967 0.83968121800817 0.37816758651056 15.999 > 133 137 O 0.16031878199183 0.19943980284150 0.37816758651056 15.999 > 137 138 O 0.66031878199183 0.19943980284150 0.37816758651056 15.999 > 137 139 O 0.16031878199183 0.69943980284150 0.37816758651056 15.999 > 137 140 O 0.66031878199183 0.69943980284150 0.37816758651056 15.999 > 137 141 O 0.30056019715850 0.46087897915033 0.37816758651056 15.999 > 141 142 O 0.80056019715850 0.46087897915033 0.37816758651056 15.999 > 141 143 O 0.30056019715850 0.96087897915033 0.37816758651056 15.999 > 141 144 O 0.80056019715850 0.96087897915033 0.37816758651056 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3532503 -0.0000000 0.0000000 0.0000000 3.3532503 0.0000000 0.0000000 0.0000000 3.3631568 -------------------------- Born effective charges -------------------------- 1 La 4.3360902 0.2060014 -0.2870747 0.2060014 4.5739601 0.1657426 -0.5010906 0.2893048 3.6975219 2 La 4.6928951 -0.0000000 0.0000000 -0.0000000 4.2171552 0.3314853 -0.0000000 0.5786096 3.6975219 3 La 4.3360902 -0.2060014 -0.2870747 -0.2060014 4.5739601 -0.1657426 -0.5010906 -0.2893048 3.6975219 4 La 4.3360902 -0.2060014 0.2870747 -0.2060014 4.5739601 0.1657426 0.5010906 0.2893048 3.6975219 5 La 4.6928951 -0.0000000 -0.0000000 -0.0000000 4.2171552 -0.3314853 0.0000000 -0.5786096 3.6975219 6 La 4.3360902 0.2060014 0.2870747 0.2060014 4.5739601 -0.1657426 0.5010906 -0.2893048 3.6975219 7 F -1.7591529 0.0000000 0.0000000 0.0000000 -1.7591529 0.0000000 0.0000000 0.0000000 -0.9613037 8 F -1.7591529 0.0000000 0.0000000 0.0000000 -1.7591529 0.0000000 0.0000000 0.0000000 -0.9613037 9 F -1.7468952 -0.0720775 0.0000000 0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 10 F -1.7468952 -0.0720775 0.0000000 0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 11 F -1.7468952 0.0720775 0.0000000 -0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 12 F -1.7468952 0.0720775 0.0000000 -0.0720775 -1.7468952 0.0000000 0.0000000 0.0000000 -0.7753022 13 Si 3.1378266 0.2424917 0.0000000 0.1657879 2.7926848 0.0000000 0.0000000 0.0000000 3.6261823 14 Si 3.0557605 -0.2131688 0.0000000 -0.2898726 2.8747509 0.0000000 0.0000000 0.0000000 3.6261823 15 Si 2.7021800 0.0857328 0.0000000 0.0090290 3.2283314 0.0000000 0.0000000 0.0000000 3.6261823 16 Si 2.7021800 -0.0857328 0.0000000 -0.0090290 3.2283314 0.0000000 0.0000000 0.0000000 3.6261823 17 Si 3.0557605 0.2131688 0.0000000 0.2898726 2.8747509 0.0000000 0.0000000 0.0000000 3.6261823 18 Si 3.1378266 -0.2424917 0.0000000 -0.1657879 2.7926848 0.0000000 0.0000000 0.0000000 3.6261823 19 O -1.3752872 -0.3476690 0.0000000 -0.2926659 -2.5956900 0.0000000 0.0000000 0.0000000 -1.7477542 20 O -2.5678624 -0.3958678 0.0000000 -0.3408646 -1.4031147 0.0000000 0.0000000 0.0000000 -1.7477542 21 O -2.0133162 0.6610321 0.0000000 0.7160352 -1.9576610 0.0000000 0.0000000 0.0000000 -1.7477542 22 O -2.0133162 -0.6610321 0.0000000 -0.7160352 -1.9576610 0.0000000 0.0000000 0.0000000 -1.7477542 23 O -2.5678624 0.3958678 0.0000000 0.3408646 -1.4031147 0.0000000 0.0000000 0.0000000 -1.7477542 24 O -1.3752872 0.3476690 0.0000000 0.2926659 -2.5956900 0.0000000 0.0000000 0.0000000 -1.7477542 25 O -1.5051505 -0.0860657 -0.4475231 -0.1295178 -2.1786607 -0.3649927 -0.4390983 -0.3595946 -2.3693236 26 O -2.1036335 -0.2160166 -0.5398545 -0.2594687 -1.5801777 0.2050700 -0.5309672 0.2004730 -2.3693236 27 O -1.9169328 0.3672604 0.0923314 0.3238083 -1.7668784 -0.5700627 0.0918689 -0.5600676 -2.3693236 28 O -1.9169328 0.3672604 -0.0923314 0.3238083 -1.7668784 0.5700627 -0.0918689 0.5600676 -2.3693236 29 O -2.1036335 -0.2160166 0.5398545 -0.2594687 -1.5801777 -0.2050700 0.5309672 -0.2004730 -2.3693236 30 O -1.9169328 -0.3672604 0.0923314 -0.3238083 -1.7668784 0.5700627 0.0918689 0.5600676 -2.3693236 31 O -2.1036335 0.2160166 -0.5398545 0.2594687 -1.5801777 -0.2050700 -0.5309672 -0.2004730 -2.3693236 32 O -1.5051505 0.0860657 0.4475231 0.1295178 -2.1786607 -0.3649927 0.4390983 -0.3595946 -2.3693236 33 O -1.5051505 -0.0860657 0.4475231 -0.1295178 -2.1786607 0.3649927 0.4390983 0.3595946 -2.3693236 34 O -1.5051505 0.0860657 -0.4475231 0.1295178 -2.1786607 0.3649927 -0.4390983 0.3595946 -2.3693236 35 O -1.9169328 -0.3672604 -0.0923314 -0.3238083 -1.7668784 -0.5700627 -0.0918689 -0.5600676 -2.3693236 36 O -2.1036335 0.2160166 0.5398545 0.2594687 -1.5801777 0.2050700 0.5309672 0.2004730 -2.3693236 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000147 (xxx) -0.00000147 (xxx) -0.00000147 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.54, Number of G-points: 299, Lambda: 0.10 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: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 1.752 ( -0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.630 ( -0.000 0.000 0.000) 0.000 3.630 ( -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 3.918 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 -0.000 0.000) 0.000 4.327 ( -0.000 -0.000 0.000) 0.000 4.494 ( -0.000 0.000 0.000) 0.000 4.494 ( -0.000 -0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.259 ( -0.000 0.000 0.000) 0.000 5.267 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 5.486 ( -0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 5.968 ( 0.000 0.000 0.000) 0.000 5.968 ( -0.000 0.000 0.000) 0.000 6.017 ( 0.000 -0.000 0.000) 0.000 6.175 ( -0.000 0.000 0.000) 0.000 6.588 ( 0.000 0.000 0.000) 0.000 6.631 ( 0.000 0.000 0.000) 0.000 6.631 ( -0.000 0.000 0.000) 0.000 7.096 ( 0.000 -0.000 0.000) 0.000 7.161 ( -0.000 0.000 0.000) 0.000 7.161 ( -0.000 0.000 0.000) 0.000 7.397 ( 0.000 0.000 0.000) 0.000 7.449 ( 0.000 0.000 0.000) 0.000 7.570 ( -0.000 0.000 0.000) 0.000 7.570 ( 0.000 0.000 0.000) 0.000 8.112 ( 0.000 0.000 0.000) 0.000 8.270 ( 0.000 0.000 0.000) 0.000 8.518 ( 0.000 0.000 0.000) 0.000 8.518 ( 0.000 0.000 0.000) 0.000 8.549 ( -0.000 0.000 0.000) 0.000 8.549 ( -0.000 0.000 0.000) 0.000 8.690 ( -0.000 -0.000 0.000) 0.000 8.690 ( -0.000 0.000 0.000) 0.000 8.744 ( -0.000 -0.000 0.000) 0.000 8.744 ( -0.000 0.000 0.000) 0.000 8.764 ( 0.000 0.000 0.000) 0.000 8.764 ( 0.000 0.000 0.000) 0.000 8.981 ( -0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 0.000) 0.000 9.671 ( 0.000 0.000 0.000) 0.000 9.779 ( 0.000 0.000 0.000) 0.000 9.874 ( 0.000 0.000 0.000) 0.000 10.177 ( 0.000 0.000 0.000) 0.000 10.550 ( 0.000 0.000 0.000) 0.000 10.550 ( 0.000 0.000 0.000) 0.000 10.673 ( 0.000 0.000 0.000) 0.000 10.673 ( -0.000 0.000 0.000) 0.000 11.266 ( -0.000 -0.000 0.000) 0.000 11.266 ( -0.000 0.000 0.000) 0.000 11.503 ( -0.000 0.000 0.000) 0.000 11.503 ( -0.000 -0.000 0.000) 0.000 12.575 ( -0.000 -0.000 0.000) 0.000 12.575 ( -0.000 0.000 0.000) 0.000 13.166 ( 0.000 0.000 0.000) 0.000 13.189 ( 0.000 0.000 0.000) 0.000 13.189 ( -0.000 0.000 0.000) 0.000 13.211 ( 0.000 -0.000 0.000) 0.000 13.342 ( -0.000 0.000 0.000) 0.000 13.342 ( -0.000 0.000 0.000) 0.000 14.577 ( -0.000 0.000 0.000) 0.000 14.577 ( 0.000 0.000 0.000) 0.000 14.983 ( 0.000 0.000 0.000) 0.000 15.340 ( 0.000 0.000 0.000) 0.000 15.564 ( 0.000 0.000 0.000) 0.000 15.666 ( 0.000 0.000 0.000) 0.000 16.706 ( 0.000 -0.000 0.000) 0.000 16.764 ( 0.000 -0.000 0.000) 0.000 20.245 ( 0.000 0.000 0.000) 0.000 20.245 ( 0.000 0.000 0.000) 0.000 20.348 ( 0.000 -0.000 0.000) 0.000 20.348 ( 0.000 0.000 0.000) 0.000 26.549 ( 0.000 0.000 0.000) 0.000 26.555 ( 0.000 0.000 0.000) 0.000 26.795 ( 0.000 0.000 0.000) 0.000 26.795 ( -0.000 0.000 0.000) 0.000 27.389 ( 0.000 0.000 0.000) 0.000 27.389 ( -0.000 0.000 0.000) 0.000 28.234 ( -0.000 0.000 0.000) 0.000 28.234 ( 0.000 0.000 0.000) 0.000 28.351 ( 0.000 0.000 0.000) 0.000 28.351 ( 0.000 0.000 0.000) 0.000 28.896 ( 0.000 -0.000 0.000) 0.000 29.140 ( 0.000 -0.000 0.000) 0.000 30.134 ( 0.000 -0.000 0.000) 0.000 30.134 ( -0.000 0.000 0.000) 0.000 30.311 ( 0.000 -0.000 0.000) 0.000 30.778 ( -0.000 0.000 0.000) 0.000 30.778 ( 0.000 0.000 0.000) 0.000 33.551 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 24.602 14.204 0.000) 28.408 0.599 ( 24.193 13.968 0.000) 27.936 1.162 ( 46.483 26.837 0.000) 53.674 1.680 ( -5.258 -3.036 0.000) 6.071 1.843 ( 6.703 3.870 0.000) 7.740 2.410 ( 6.109 3.527 0.000) 7.054 2.456 ( 4.759 2.747 0.000) 5.495 2.662 ( -2.855 -1.649 0.000) 3.297 2.700 ( -0.042 -0.024 0.000) 0.048 3.260 ( -8.992 -5.192 0.000) 10.383 3.332 ( -8.400 -4.850 0.000) 9.699 3.367 ( -4.112 -2.374 0.000) 4.749 3.443 ( 2.473 1.428 0.000) 2.855 3.677 ( 6.357 3.670 0.000) 7.340 3.691 ( -5.446 -3.144 0.000) 6.289 3.792 ( 10.236 5.910 0.000) 11.820 3.805 ( 1.536 0.887 0.000) 1.774 4.001 ( 5.634 3.253 0.000) 6.506 4.248 ( -4.542 -2.622 0.000) 5.244 4.322 ( -1.116 -0.644 0.000) 1.288 4.572 ( 5.265 3.040 0.000) 6.080 4.692 ( -4.006 -2.313 0.000) 4.626 4.873 ( -6.720 -3.880 0.000) 7.759 5.059 ( -6.704 -3.870 0.000) 7.741 5.108 ( -2.360 -1.363 0.000) 2.725 5.233 ( -2.530 -1.461 0.000) 2.921 5.264 ( -12.618 -7.285 0.000) 14.570 5.325 ( 1.272 0.734 0.000) 1.469 5.736 ( -1.698 -0.981 0.000) 1.961 5.995 ( -2.621 -1.513 0.000) 3.027 6.003 ( 2.742 1.583 0.000) 3.166 6.015 ( 3.462 1.999 0.000) 3.998 6.191 ( 0.110 0.064 0.000) 0.127 6.277 ( -4.628 -2.672 0.000) 5.344 6.545 ( -1.625 -0.938 0.000) 1.877 6.575 ( -4.425 -2.555 0.000) 5.110 6.780 ( 8.748 5.051 0.000) 10.102 7.074 ( -1.647 -0.951 0.000) 1.902 7.177 ( -3.190 -1.842 0.000) 3.683 7.252 ( 1.474 0.851 0.000) 1.702 7.371 ( -2.044 -1.180 0.000) 2.360 7.375 ( 0.054 0.031 0.000) 0.063 7.594 ( 2.487 1.436 0.000) 2.872 7.711 ( 4.639 2.678 0.000) 5.357 7.839 ( -15.365 -8.871 0.000) 17.742 8.129 ( -9.854 -5.689 0.000) 11.379 8.473 ( -5.728 -3.307 0.000) 6.614 8.544 ( -0.301 -0.174 0.000) 0.348 8.596 ( -4.318 -2.493 0.000) 4.986 8.605 ( -5.511 -3.182 0.000) 6.364 8.608 ( 1.962 1.133 0.000) 2.265 8.742 ( 3.840 2.217 0.000) 4.434 8.814 ( 10.728 6.194 0.000) 12.387 8.885 ( 6.928 4.000 0.000) 7.999 8.892 ( 0.438 0.253 0.000) 0.505 8.927 ( 10.634 6.139 0.000) 12.279 9.013 ( 2.130 1.230 0.000) 2.460 9.618 ( -1.807 -1.043 0.000) 2.086 9.721 ( -9.977 -5.760 0.000) 11.520 9.882 ( 7.890 4.555 0.000) 9.111 10.227 ( 4.426 2.555 0.000) 5.110 10.400 ( -2.231 -1.288 0.000) 2.576 10.529 ( 1.922 1.110 0.000) 2.219 10.660 ( 4.951 2.858 0.000) 5.717 10.676 ( 0.128 0.074 0.000) 0.148 10.704 ( 2.920 1.686 0.000) 3.372 11.346 ( 4.524 2.612 0.000) 5.224 11.438 ( 9.588 5.535 0.000) 11.071 11.524 ( 1.658 0.957 0.000) 1.915 11.547 ( 3.375 1.948 0.000) 3.897 12.645 ( 5.368 3.099 0.000) 6.198 13.052 ( -4.646 -2.683 0.000) 5.365 13.135 ( -1.823 -1.053 0.000) 2.105 13.204 ( 1.246 0.719 0.000) 1.439 13.210 ( 1.723 0.995 0.000) 1.990 13.245 ( 2.422 1.399 0.000) 2.797 13.398 ( 4.015 2.318 0.000) 4.636 14.245 ( 0.671 0.388 0.000) 0.775 14.383 ( -13.632 -7.870 0.000) 15.740 14.529 ( -3.947 -2.279 0.000) 4.558 14.959 ( -1.956 -1.129 0.000) 2.258 15.497 ( 10.509 6.068 0.000) 12.135 15.524 ( -3.313 -1.913 0.000) 3.825 15.648 ( -1.532 -0.884 0.000) 1.769 16.664 ( -2.894 -1.671 0.000) 3.342 16.756 ( -0.472 -0.272 0.000) 0.544 20.233 ( -1.120 -0.647 0.000) 1.293 20.247 ( -0.816 -0.471 0.000) 0.942 20.374 ( 2.330 1.345 0.000) 2.691 21.050 ( -1.828 -1.055 0.000) 2.110 26.548 ( -0.069 -0.040 0.000) 0.080 26.555 ( -0.035 -0.020 0.000) 0.041 26.795 ( -0.137 -0.079 0.000) 0.158 26.815 ( 0.236 0.136 0.000) 0.273 27.411 ( 1.873 1.082 0.000) 2.163 27.975 ( -0.911 -0.526 0.000) 1.052 28.272 ( 1.490 0.860 0.000) 1.720 28.304 ( 1.367 0.789 0.000) 1.579 28.364 ( 0.997 0.576 0.000) 1.151 28.894 ( -0.240 -0.138 0.000) 0.277 29.162 ( 1.767 1.020 0.000) 2.041 29.620 ( -1.496 -0.864 0.000) 1.728 30.130 ( -0.278 -0.160 0.000) 0.321 30.134 ( 0.049 0.028 0.000) 0.056 30.299 ( -0.892 -0.515 0.000) 1.030 30.795 ( 1.359 0.785 0.000) 1.569 30.830 ( 4.386 2.532 0.000) 5.065 33.356 ( -15.712 -9.071 0.000) 18.143 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 14.323 8.270 0.000) 16.539 1.162 ( 23.795 13.738 0.000) 27.476 1.593 ( 1.237 0.714 0.000) 1.428 2.012 ( 6.578 3.798 0.000) 7.595 2.040 ( 22.077 12.746 0.000) 25.492 2.535 ( -8.480 -4.896 0.000) 9.791 2.578 ( 5.439 3.140 0.000) 6.280 2.682 ( -0.832 -0.480 0.000) 0.961 2.726 ( 22.493 12.987 0.000) 25.973 3.058 ( -7.144 -4.125 0.000) 8.249 3.094 ( -10.131 -5.849 0.000) 11.698 3.230 ( -5.842 -3.373 0.000) 6.746 3.522 ( 3.802 2.195 0.000) 4.390 3.527 ( -8.091 -4.671 0.000) 9.342 3.770 ( -4.658 -2.689 0.000) 5.379 3.833 ( 4.608 2.660 0.000) 5.320 4.104 ( 13.153 7.594 0.000) 15.188 4.125 ( 1.130 0.653 0.000) 1.305 4.192 ( 3.722 2.149 0.000) 4.298 4.281 ( 0.288 0.166 0.000) 0.332 4.560 ( -6.448 -3.723 0.000) 7.446 4.567 ( -10.356 -5.979 0.000) 11.959 4.794 ( 6.473 3.737 0.000) 7.475 4.911 ( -5.030 -2.904 0.000) 5.808 5.061 ( -4.030 -2.327 0.000) 4.653 5.101 ( 1.096 0.633 0.000) 1.266 5.151 ( -3.264 -1.885 0.000) 3.769 5.378 ( 3.470 2.003 0.000) 4.006 5.667 ( -4.242 -2.449 0.000) 4.899 5.880 ( -6.367 -3.676 0.000) 7.352 6.075 ( -9.947 -5.743 0.000) 11.485 6.079 ( 2.974 1.717 0.000) 3.434 6.107 ( 3.847 2.221 0.000) 4.442 6.188 ( -3.014 -1.740 0.000) 3.480 6.405 ( -8.297 -4.790 0.000) 9.581 6.535 ( -0.172 -0.099 0.000) 0.198 6.951 ( 1.578 0.911 0.000) 1.822 7.044 ( -5.658 -3.267 0.000) 6.534 7.044 ( 1.959 1.131 0.000) 2.262 7.273 ( 0.853 0.492 0.000) 0.984 7.312 ( -2.679 -1.547 0.000) 3.093 7.409 ( -0.083 -0.048 0.000) 0.096 7.500 ( -12.022 -6.941 0.000) 13.882 7.695 ( 4.823 2.784 0.000) 5.569 7.768 ( -1.023 -0.590 0.000) 1.181 7.914 ( -5.397 -3.116 0.000) 6.232 8.229 ( -12.562 -7.253 0.000) 14.506 8.483 ( -4.331 -2.501 0.000) 5.001 8.546 ( 0.584 0.337 0.000) 0.675 8.585 ( 1.785 1.031 0.000) 2.061 8.661 ( 2.380 1.374 0.000) 2.749 8.843 ( -3.032 -1.750 0.000) 3.501 8.862 ( 4.838 2.793 0.000) 5.587 8.905 ( 1.480 0.854 0.000) 1.709 9.062 ( 6.681 3.857 0.000) 7.714 9.077 ( 3.381 1.952 0.000) 3.904 9.240 ( 10.256 5.921 0.000) 11.843 9.477 ( -9.113 -5.262 0.000) 10.523 9.697 ( 7.175 4.142 0.000) 8.285 10.093 ( 8.763 5.060 0.000) 10.119 10.259 ( -6.534 -3.773 0.000) 7.545 10.411 ( 11.234 6.486 0.000) 12.972 10.657 ( 4.976 2.873 0.000) 5.745 10.673 ( -0.469 -0.271 0.000) 0.542 10.766 ( 4.930 2.846 0.000) 5.692 10.815 ( 6.144 3.548 0.000) 7.095 11.429 ( 1.414 0.816 0.000) 1.633 11.575 ( 2.444 1.411 0.000) 2.822 11.643 ( 4.260 2.459 0.000) 4.919 11.648 ( 6.737 3.889 0.000) 7.779 12.758 ( 1.972 1.138 0.000) 2.277 12.962 ( -1.191 -0.688 0.000) 1.376 13.114 ( 0.479 0.276 0.000) 0.553 13.246 ( 2.255 1.302 0.000) 2.604 13.267 ( 3.024 1.746 0.000) 3.492 13.337 ( 5.879 3.394 0.000) 6.788 13.498 ( 3.652 2.108 0.000) 4.217 14.028 ( -15.132 -8.737 0.000) 17.473 14.228 ( -2.791 -1.612 0.000) 3.223 14.401 ( -6.551 -3.782 0.000) 7.564 14.897 ( -3.038 -1.754 0.000) 3.507 15.422 ( -4.740 -2.737 0.000) 5.473 15.600 ( -2.328 -1.344 0.000) 2.688 15.746 ( 9.521 5.497 0.000) 10.994 16.610 ( -1.062 -0.613 0.000) 1.227 16.753 ( 0.403 0.232 0.000) 0.465 20.183 ( -3.115 -1.798 0.000) 3.596 20.215 ( -1.560 -0.901 0.000) 1.801 20.457 ( 4.446 2.567 0.000) 5.134 20.993 ( -2.817 -1.626 0.000) 3.253 26.547 ( -0.041 -0.024 0.000) 0.048 26.554 ( -0.063 -0.036 0.000) 0.073 26.787 ( -0.396 -0.228 0.000) 0.457 26.825 ( 0.499 0.288 0.000) 0.576 27.478 ( 3.772 2.178 0.000) 4.355 27.936 ( -2.540 -1.467 0.000) 2.933 28.267 ( -0.562 -0.325 0.000) 0.649 28.349 ( 0.549 0.317 0.000) 0.634 28.438 ( 5.407 3.122 0.000) 6.243 28.878 ( -1.179 -0.681 0.000) 1.361 29.220 ( 3.029 1.749 0.000) 3.497 29.570 ( -2.657 -1.534 0.000) 3.068 30.122 ( -0.388 -0.224 0.000) 0.448 30.137 ( 0.205 0.118 0.000) 0.236 30.273 ( -1.195 -0.690 0.000) 1.380 30.835 ( 1.896 1.094 0.000) 2.189 30.986 ( 8.820 5.092 0.000) 10.185 32.866 ( -24.167 -13.953 0.000) 27.905 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 0.238 0.137 0.000) 0.274 1.708 ( 21.999 12.701 0.000) 25.402 1.800 ( 11.837 6.834 0.000) 13.669 2.123 ( 2.210 1.276 0.000) 2.552 2.294 ( 4.861 2.807 0.000) 5.613 2.307 ( -8.239 -4.757 0.000) 9.514 2.605 ( -7.506 -4.334 0.000) 8.668 2.689 ( 1.559 0.900 0.000) 1.801 2.806 ( -4.113 -2.375 0.000) 4.750 2.924 ( -4.712 -2.721 0.000) 5.441 3.115 ( -3.653 -2.109 0.000) 4.218 3.213 ( -4.695 -2.710 0.000) 5.421 3.440 ( 2.477 1.430 0.000) 2.860 3.613 ( 3.430 1.980 0.000) 3.960 3.793 ( 18.662 10.775 0.000) 21.549 3.897 ( 1.669 0.964 0.000) 1.927 4.107 ( -0.746 -0.430 0.000) 0.861 4.153 ( -2.828 -1.633 0.000) 3.265 4.303 ( -0.509 -0.294 0.000) 0.588 4.395 ( -2.396 -1.383 0.000) 2.767 4.401 ( 2.070 1.195 0.000) 2.390 4.530 ( 7.856 4.536 0.000) 9.072 4.784 ( -5.613 -3.241 0.000) 6.481 4.916 ( -0.955 -0.551 0.000) 1.103 5.050 ( 2.038 1.177 0.000) 2.354 5.139 ( 2.845 1.642 0.000) 3.285 5.161 ( 3.114 1.798 0.000) 3.595 5.487 ( 5.651 3.262 0.000) 6.525 5.500 ( -7.909 -4.566 0.000) 9.133 5.734 ( -7.710 -4.451 0.000) 8.902 5.836 ( -6.273 -3.622 0.000) 7.243 6.069 ( -5.642 -3.257 0.000) 6.515 6.103 ( -3.511 -2.027 0.000) 4.054 6.181 ( 2.211 1.276 0.000) 2.553 6.260 ( -1.689 -0.975 0.000) 1.950 6.551 ( 1.667 0.962 0.000) 1.924 6.821 ( -8.781 -5.070 0.000) 10.139 6.949 ( -2.375 -1.371 0.000) 2.742 7.156 ( 4.023 2.323 0.000) 4.646 7.251 ( -1.953 -1.128 0.000) 2.255 7.289 ( 0.338 0.195 0.000) 0.390 7.320 ( -3.488 -2.014 0.000) 4.028 7.374 ( -1.928 -1.113 0.000) 2.226 7.669 ( -3.658 -2.112 0.000) 4.223 7.788 ( 2.027 1.170 0.000) 2.341 7.891 ( 0.692 0.400 0.000) 0.799 7.950 ( -9.644 -5.568 0.000) 11.136 8.403 ( -2.366 -1.366 0.000) 2.732 8.571 ( 1.434 0.828 0.000) 1.656 8.652 ( 3.401 1.964 0.000) 3.928 8.678 ( -1.919 -1.108 0.000) 2.216 8.796 ( 1.203 0.695 0.000) 1.389 8.917 ( -0.436 -0.252 0.000) 0.503 8.957 ( 1.533 0.885 0.000) 1.770 9.153 ( 0.238 0.137 0.000) 0.274 9.192 ( 4.092 2.362 0.000) 4.725 9.351 ( 1.799 1.039 0.000) 2.077 9.368 ( 1.678 0.969 0.000) 1.937 9.835 ( 0.862 0.498 0.000) 0.996 10.172 ( 0.799 0.461 0.000) 0.922 10.273 ( 6.066 3.502 0.000) 7.004 10.648 ( -0.112 -0.065 0.000) 0.129 10.698 ( 9.427 5.442 0.000) 10.885 10.721 ( 1.388 0.801 0.000) 1.602 10.912 ( 6.460 3.730 0.000) 7.460 10.961 ( 5.275 3.045 0.000) 6.091 11.397 ( -3.666 -2.117 0.000) 4.233 11.634 ( 2.322 1.341 0.000) 2.681 11.724 ( 0.037 0.022 0.000) 0.043 11.727 ( 2.549 1.472 0.000) 2.944 12.738 ( -1.763 -1.018 0.000) 2.036 13.007 ( 3.288 1.899 0.000) 3.797 13.157 ( 3.074 1.775 0.000) 3.549 13.301 ( 2.057 1.188 0.000) 2.375 13.344 ( 3.175 1.833 0.000) 3.666 13.498 ( 2.772 1.600 0.000) 3.201 13.567 ( 6.285 3.629 0.000) 7.257 13.712 ( -10.556 -6.095 0.000) 12.189 14.097 ( -8.082 -4.666 0.000) 9.332 14.245 ( -5.854 -3.380 0.000) 6.759 14.828 ( -2.399 -1.385 0.000) 2.770 15.328 ( -2.759 -1.593 0.000) 3.186 15.550 ( -1.610 -0.930 0.000) 1.859 15.924 ( 5.225 3.017 0.000) 6.034 16.617 ( 1.200 0.693 0.000) 1.386 16.773 ( 1.050 0.606 0.000) 1.212 20.103 ( -3.109 -1.795 0.000) 3.590 20.179 ( -1.319 -0.761 0.000) 1.523 20.565 ( 4.161 2.402 0.000) 4.805 20.926 ( -2.627 -1.517 0.000) 3.033 26.547 ( 0.007 0.004 0.000) 0.008 26.552 ( -0.053 -0.030 0.000) 0.061 26.779 ( -0.230 -0.133 0.000) 0.265 26.835 ( 0.284 0.164 0.000) 0.328 27.585 ( 5.046 2.913 0.000) 5.827 27.853 ( -4.326 -2.498 0.000) 4.996 28.258 ( -0.199 -0.115 0.000) 0.229 28.353 ( -0.008 -0.004 0.000) 0.009 28.568 ( 4.957 2.862 0.000) 5.724 28.837 ( -2.152 -1.242 0.000) 2.485 29.295 ( 3.029 1.749 0.000) 3.497 29.501 ( -2.889 -1.668 0.000) 3.336 30.113 ( -0.279 -0.161 0.000) 0.322 30.143 ( 0.311 0.180 0.000) 0.359 30.247 ( -0.912 -0.526 0.000) 1.053 30.876 ( 1.324 0.765 0.000) 1.529 31.248 ( 13.172 7.605 0.000) 15.209 32.283 ( -23.560 -13.602 0.000) 27.204 ======================= Grid point 4 (5/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.152 ( -0.000 -0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.787 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 6.663 ( -0.000 -0.000 0.000) 0.000 6.923 ( 0.000 0.000 0.000) 0.000 7.196 ( 0.000 0.000 0.000) 0.000 7.240 ( 0.000 0.000 0.000) 0.000 7.282 ( 0.000 0.000 0.000) 0.000 7.290 ( 0.000 0.000 0.000) 0.000 7.349 ( 0.000 0.000 0.000) 0.000 7.625 ( 0.000 0.000 0.000) 0.000 7.810 ( 0.000 0.000 0.000) 0.000 7.827 ( 0.000 0.000 0.000) 0.000 7.901 ( 0.000 0.000 0.000) 0.000 8.374 ( 0.000 0.000 0.000) 0.000 8.601 ( 0.000 0.000 0.000) 0.000 8.635 ( 0.000 0.000 0.000) 0.000 8.706 ( 0.000 0.000 0.000) 0.000 8.828 ( 0.000 0.000 0.000) 0.000 8.903 ( 0.000 0.000 0.000) 0.000 8.965 ( 0.000 0.000 0.000) 0.000 9.118 ( 0.000 0.000 0.000) 0.000 9.243 ( 0.000 0.000 0.000) 0.000 9.378 ( 0.000 0.000 0.000) 0.000 9.449 ( 0.000 0.000 0.000) 0.000 9.787 ( -0.000 -0.000 0.000) 0.000 10.217 ( 0.000 0.000 0.000) 0.000 10.352 ( 0.000 0.000 0.000) 0.000 10.634 ( 0.000 0.000 0.000) 0.000 10.740 ( 0.000 0.000 0.000) 0.000 10.828 ( 0.000 0.000 0.000) 0.000 11.013 ( 0.000 0.000 0.000) 0.000 11.028 ( 0.000 0.000 0.000) 0.000 11.323 ( 0.000 0.000 0.000) 0.000 11.666 ( 0.000 0.000 0.000) 0.000 11.710 ( 0.000 0.000 0.000) 0.000 11.757 ( 0.000 0.000 0.000) 0.000 12.715 ( 0.000 0.000 0.000) 0.000 13.051 ( 0.000 0.000 0.000) 0.000 13.222 ( 0.000 0.000 0.000) 0.000 13.328 ( 0.000 0.000 0.000) 0.000 13.392 ( 0.000 0.000 0.000) 0.000 13.476 ( 0.000 0.000 0.000) 0.000 13.576 ( 0.000 0.000 0.000) 0.000 13.750 ( 0.000 0.000 0.000) 0.000 13.921 ( 0.000 0.000 0.000) 0.000 14.166 ( 0.000 0.000 0.000) 0.000 14.798 ( 0.000 0.000 0.000) 0.000 15.296 ( 0.000 0.000 0.000) 0.000 15.530 ( 0.000 0.000 0.000) 0.000 15.986 ( 0.000 0.000 0.000) 0.000 16.637 ( 0.000 0.000 0.000) 0.000 16.788 ( 0.000 0.000 0.000) 0.000 20.062 ( 0.000 0.000 0.000) 0.000 20.162 ( 0.000 0.000 0.000) 0.000 20.623 ( 0.000 0.000 0.000) 0.000 20.888 ( 0.000 0.000 0.000) 0.000 26.547 ( 0.000 0.000 0.000) 0.000 26.552 ( 0.000 0.000 0.000) 0.000 26.777 ( 0.000 0.000 0.000) 0.000 26.838 ( 0.000 0.000 0.000) 0.000 27.682 ( 0.000 0.000 0.000) 0.000 27.765 ( 0.000 0.000 0.000) 0.000 28.256 ( 0.000 0.000 0.000) 0.000 28.352 ( 0.000 0.000 0.000) 0.000 28.639 ( 0.000 0.000 0.000) 0.000 28.800 ( 0.000 0.000 0.000) 0.000 29.341 ( 0.000 0.000 0.000) 0.000 29.456 ( 0.000 0.000 0.000) 0.000 30.110 ( 0.000 0.000 0.000) 0.000 30.148 ( 0.000 0.000 0.000) 0.000 30.235 ( 0.000 0.000 0.000) 0.000 30.892 ( 0.000 0.000 0.000) 0.000 31.509 ( 0.000 0.000 0.000) 0.000 31.894 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/30) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 13.849 23.987 0.000) 27.698 0.988 ( 11.364 19.684 0.000) 22.729 1.603 ( -1.878 -3.253 0.000) 3.756 1.896 ( 18.939 32.803 0.000) 37.878 1.945 ( 3.217 5.572 0.000) 6.434 2.484 ( 2.332 4.040 0.000) 4.665 2.615 ( -2.123 -3.676 0.000) 4.245 2.643 ( 9.904 17.155 0.000) 19.809 2.659 ( -2.338 -4.049 0.000) 4.676 3.112 ( -4.995 -8.652 0.000) 9.991 3.140 ( -7.177 -12.432 0.000) 14.355 3.216 ( -4.296 -7.440 0.000) 8.591 3.573 ( 4.436 7.684 0.000) 8.872 3.608 ( -3.613 -6.258 0.000) 7.226 3.785 ( -2.260 -3.914 0.000) 4.520 3.860 ( 6.737 11.668 0.000) 13.473 3.934 ( 4.609 7.983 0.000) 9.218 4.124 ( 4.505 7.803 0.000) 9.010 4.174 ( -1.447 -2.507 0.000) 2.895 4.287 ( -1.184 -2.050 0.000) 2.367 4.598 ( -3.849 -6.667 0.000) 7.699 4.617 ( 0.829 1.436 0.000) 1.658 4.832 ( -1.332 -2.307 0.000) 2.664 4.975 ( -2.008 -3.478 0.000) 4.016 5.028 ( -2.270 -3.931 0.000) 4.539 5.029 ( -5.879 -10.183 0.000) 11.758 5.254 ( 0.773 1.339 0.000) 1.546 5.320 ( 0.157 0.272 0.000) 0.314 5.691 ( -1.514 -2.623 0.000) 3.029 5.866 ( -5.827 -10.093 0.000) 11.654 6.063 ( 2.202 3.815 0.000) 4.405 6.079 ( 2.217 3.839 0.000) 4.433 6.156 ( -2.512 -4.350 0.000) 5.023 6.202 ( -2.910 -5.039 0.000) 5.819 6.464 ( -4.497 -7.789 0.000) 8.994 6.531 ( -0.302 -0.523 0.000) 0.604 6.925 ( 4.186 7.250 0.000) 8.371 7.043 ( -1.072 -1.857 0.000) 2.145 7.109 ( -3.182 -5.511 0.000) 6.363 7.290 ( 0.793 1.373 0.000) 1.586 7.329 ( -1.517 -2.628 0.000) 3.034 7.399 ( 1.557 2.697 0.000) 3.114 7.576 ( -8.283 -14.346 0.000) 16.566 7.634 ( 1.813 3.140 0.000) 3.626 7.791 ( 2.034 3.524 0.000) 4.069 7.955 ( -5.305 -9.189 0.000) 10.611 8.303 ( -7.006 -12.135 0.000) 14.012 8.548 ( -0.319 -0.553 0.000) 0.638 8.551 ( 0.179 0.311 0.000) 0.359 8.557 ( -1.436 -2.487 0.000) 2.872 8.639 ( 1.199 2.077 0.000) 2.399 8.798 ( 2.343 4.058 0.000) 4.686 8.882 ( -0.812 -1.406 0.000) 1.624 8.932 ( 1.794 3.108 0.000) 3.588 8.962 ( 3.097 5.363 0.000) 6.193 9.081 ( 2.120 3.672 0.000) 4.240 9.165 ( 7.042 12.197 0.000) 14.083 9.554 ( -5.152 -8.924 0.000) 10.304 9.612 ( 1.097 1.900 0.000) 2.194 10.051 ( 6.252 10.829 0.000) 12.504 10.311 ( -2.944 -5.099 0.000) 5.888 10.336 ( 4.944 8.563 0.000) 9.888 10.652 ( 2.008 3.478 0.000) 4.016 10.689 ( 3.526 6.107 0.000) 7.052 10.721 ( 1.905 3.299 0.000) 3.809 10.739 ( 1.593 2.760 0.000) 3.187 11.442 ( 0.855 1.481 0.000) 1.710 11.554 ( 1.033 1.788 0.000) 2.065 11.591 ( 5.984 10.365 0.000) 11.969 11.618 ( 2.599 4.502 0.000) 5.198 12.771 ( 4.234 7.334 0.000) 8.469 12.957 ( -3.069 -5.315 0.000) 6.137 13.111 ( -0.235 -0.407 0.000) 0.471 13.236 ( 1.347 2.333 0.000) 2.694 13.246 ( 1.447 2.506 0.000) 2.894 13.291 ( 1.883 3.261 0.000) 3.766 13.471 ( 2.358 4.085 0.000) 4.717 14.130 ( -8.634 -14.955 0.000) 17.268 14.244 ( -0.709 -1.227 0.000) 1.417 14.435 ( -3.850 -6.668 0.000) 7.699 14.915 ( -1.681 -2.912 0.000) 3.362 15.452 ( -2.706 -4.687 0.000) 5.412 15.614 ( -1.302 -2.254 0.000) 2.603 15.684 ( 6.024 10.434 0.000) 12.048 16.619 ( -1.063 -1.841 0.000) 2.126 16.752 ( 0.071 0.122 0.000) 0.141 20.194 ( -1.604 -2.778 0.000) 3.208 20.232 ( -0.782 -1.354 0.000) 1.564 20.431 ( 2.369 4.103 0.000) 4.738 21.011 ( -1.538 -2.665 0.000) 3.077 26.547 ( -0.048 -0.082 0.000) 0.095 26.554 ( -0.035 -0.061 0.000) 0.070 26.799 ( 0.105 0.181 0.000) 0.209 26.812 ( -0.085 -0.147 0.000) 0.170 27.452 ( 1.712 2.965 0.000) 3.423 27.946 ( -1.340 -2.322 0.000) 2.681 28.280 ( -0.236 -0.408 0.000) 0.471 28.330 ( 1.433 2.483 0.000) 2.867 28.432 ( 2.924 5.065 0.000) 5.848 28.885 ( -0.507 -0.878 0.000) 1.013 29.192 ( 1.090 1.887 0.000) 2.179 29.583 ( -1.541 -2.669 0.000) 3.082 30.125 ( -0.202 -0.350 0.000) 0.404 30.136 ( 0.091 0.157 0.000) 0.182 30.280 ( -0.719 -1.246 0.000) 1.439 30.832 ( 1.540 2.667 0.000) 3.079 30.925 ( 3.902 6.758 0.000) 7.804 33.015 ( -13.170 -22.810 0.000) 26.339 ======================= Grid point 11 (7/30) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.636 3.368 0.000) 3.427 1.477 ( 17.723 15.729 0.000) 23.696 1.676 ( 9.256 8.172 0.000) 12.347 2.058 ( 4.785 1.588 0.000) 5.042 2.281 ( 3.352 9.181 0.000) 9.773 2.437 ( -11.342 -4.266 0.000) 12.118 2.580 ( 5.740 -0.963 0.000) 5.820 2.603 ( 3.416 -8.477 0.000) 9.139 2.847 ( -9.155 -11.409 0.000) 14.628 2.933 ( -5.276 -7.644 0.000) 9.288 3.139 ( 0.278 -0.812 0.000) 0.858 3.145 ( 12.761 11.645 0.000) 17.276 3.497 ( -3.285 6.028 0.000) 6.865 3.656 ( 1.534 -6.055 0.000) 6.247 3.717 ( -0.533 12.420 0.000) 12.432 3.942 ( -3.389 6.304 0.000) 7.158 4.127 ( 4.613 -2.244 0.000) 5.130 4.160 ( -1.212 2.674 0.000) 2.936 4.303 ( 4.619 8.747 0.000) 9.892 4.356 ( 6.905 4.813 0.000) 8.417 4.452 ( -1.106 -5.832 0.000) 5.936 4.521 ( -9.972 0.960 0.000) 10.018 4.851 ( 4.760 -0.039 0.000) 4.760 4.882 ( -7.119 -0.510 0.000) 7.137 4.972 ( 5.203 -3.221 0.000) 6.119 5.022 ( 6.068 -2.347 0.000) 6.506 5.245 ( -4.167 5.874 0.000) 7.202 5.390 ( 6.645 -0.579 0.000) 6.670 5.584 ( -8.484 -7.697 0.000) 11.455 5.689 ( 1.400 -9.017 0.000) 9.125 5.961 ( -11.904 -5.712 0.000) 13.204 6.098 ( -1.484 -8.002 0.000) 8.138 6.115 ( -1.501 0.292 0.000) 1.529 6.159 ( 2.582 2.664 0.000) 3.710 6.290 ( -4.447 -5.174 0.000) 6.822 6.537 ( 0.971 0.870 0.000) 1.304 6.941 ( -7.621 -1.005 0.000) 7.687 7.010 ( -3.790 -0.719 0.000) 3.858 7.062 ( 5.294 -2.162 0.000) 5.718 7.274 ( -1.853 -1.731 0.000) 2.536 7.276 ( -0.411 -2.655 0.000) 2.686 7.340 ( -3.842 -6.446 0.000) 7.504 7.432 ( -2.090 3.531 0.000) 4.103 7.677 ( 0.146 -2.702 0.000) 2.706 7.807 ( -2.069 2.645 0.000) 3.358 7.868 ( 1.859 -0.870 0.000) 2.053 8.034 ( -8.736 -10.756 0.000) 13.857 8.486 ( -4.874 2.600 0.000) 5.524 8.562 ( 0.534 0.779 0.000) 0.944 8.591 ( 4.219 -0.575 0.000) 4.258 8.670 ( 0.525 -1.090 0.000) 1.210 8.837 ( -2.279 3.412 0.000) 4.102 8.930 ( 5.628 3.207 0.000) 6.478 8.955 ( -2.052 3.520 0.000) 4.075 9.091 ( 7.152 -0.415 0.000) 7.164 9.142 ( 1.091 3.153 0.000) 3.336 9.315 ( 2.673 -0.028 0.000) 2.673 9.379 ( -5.848 -3.874 0.000) 7.015 9.678 ( 5.964 -7.022 0.000) 9.213 10.263 ( -0.710 6.200 0.000) 6.240 10.270 ( 4.465 11.186 0.000) 12.044 10.576 ( 10.048 9.042 0.000) 13.517 10.712 ( 0.136 2.927 0.000) 2.931 10.739 ( -3.694 6.360 0.000) 7.355 10.847 ( 7.352 5.232 0.000) 9.024 10.874 ( 7.927 2.529 0.000) 8.320 11.406 ( -2.571 -3.913 0.000) 4.682 11.593 ( 2.124 0.319 0.000) 2.148 11.704 ( 2.157 2.571 0.000) 3.356 11.746 ( 0.909 3.738 0.000) 3.847 12.819 ( -5.033 3.894 0.000) 6.363 12.947 ( 5.751 0.124 0.000) 5.752 13.137 ( 1.108 2.690 0.000) 2.909 13.292 ( 1.460 2.965 0.000) 3.305 13.310 ( 2.855 2.287 0.000) 3.658 13.403 ( 7.472 2.985 0.000) 8.046 13.529 ( 0.950 0.179 0.000) 0.966 13.828 ( -9.830 -9.365 0.000) 13.577 14.166 ( -4.980 -4.924 0.000) 7.003 14.273 ( -4.909 -8.379 0.000) 9.711 14.849 ( -2.185 -2.694 0.000) 3.469 15.356 ( -2.805 -3.125 0.000) 4.199 15.565 ( -1.550 -1.846 0.000) 2.410 15.879 ( 5.223 6.673 0.000) 8.473 16.611 ( 0.619 1.022 0.000) 1.195 16.767 ( 0.790 1.177 0.000) 1.418 20.127 ( -2.276 -3.009 0.000) 3.773 20.190 ( -1.610 -1.992 0.000) 2.561 20.533 ( 3.599 4.690 0.000) 5.912 20.948 ( -2.248 -2.767 0.000) 3.565 26.546 ( 0.012 -0.076 0.000) 0.077 26.553 ( -0.048 -0.069 0.000) 0.084 26.792 ( -0.945 0.528 0.000) 1.083 26.819 ( 1.031 -0.740 0.000) 1.269 27.532 ( 3.692 3.055 0.000) 4.792 27.879 ( -2.612 -3.773 0.000) 4.589 28.279 ( -0.619 1.654 0.000) 1.766 28.377 ( 0.850 2.269 0.000) 2.423 28.548 ( 2.701 6.885 0.000) 7.396 28.854 ( -1.457 -1.762 0.000) 2.286 29.234 ( 2.823 -0.822 0.000) 2.940 29.519 ( -1.997 -2.991 0.000) 3.596 30.117 ( -0.276 -0.217 0.000) 0.351 30.141 ( 0.263 0.389 0.000) 0.469 30.252 ( -0.829 -1.321 0.000) 1.559 30.890 ( 0.688 4.145 0.000) 4.202 31.113 ( 9.414 7.229 0.000) 11.869 32.486 ( -18.780 -21.753 0.000) 28.739 ======================= Grid point 12 (8/30) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -0.660 -1.298 0.000) 1.456 1.876 ( 15.591 0.109 0.000) 15.592 1.927 ( 6.256 5.997 0.000) 8.666 2.128 ( 2.039 0.397 0.000) 2.077 2.228 ( -5.913 -3.435 0.000) 6.838 2.365 ( 0.154 4.353 0.000) 4.355 2.493 ( -9.663 -4.146 0.000) 10.515 2.615 ( 7.131 -7.168 0.000) 10.111 2.761 ( 5.239 -0.143 0.000) 5.241 2.775 ( -1.970 -9.426 0.000) 9.629 3.092 ( -5.546 -7.422 0.000) 9.265 3.163 ( -1.920 5.833 0.000) 6.141 3.413 ( -2.899 -3.885 0.000) 4.848 3.773 ( -5.439 9.437 0.000) 10.893 3.983 ( 0.754 7.356 0.000) 7.395 4.050 ( 14.559 10.483 0.000) 17.940 4.102 ( -3.364 -1.654 0.000) 3.748 4.168 ( -2.194 4.951 0.000) 5.415 4.319 ( 0.305 -4.689 0.000) 4.699 4.364 ( -0.281 7.118 0.000) 7.124 4.545 ( 3.613 10.334 0.000) 10.948 4.599 ( 6.762 2.017 0.000) 7.057 4.740 ( -5.933 -2.392 0.000) 6.397 4.825 ( -7.610 -5.582 0.000) 9.438 5.040 ( 2.015 -2.395 0.000) 3.130 5.153 ( 6.085 2.485 0.000) 6.573 5.236 ( -2.803 2.559 0.000) 3.796 5.418 ( 2.763 -3.295 0.000) 4.300 5.515 ( 7.039 -1.032 0.000) 7.115 5.579 ( -7.186 -8.155 0.000) 10.869 5.753 ( -1.814 -3.878 0.000) 4.281 5.978 ( -5.572 -5.170 0.000) 7.601 6.004 ( 1.048 -7.761 0.000) 7.832 6.221 ( 1.327 2.670 0.000) 2.982 6.257 ( -0.637 0.677 0.000) 0.929 6.588 ( 2.535 2.789 0.000) 3.768 6.753 ( -8.975 -1.418 0.000) 9.086 6.962 ( -2.363 1.870 0.000) 3.014 7.101 ( 4.787 -7.015 0.000) 8.493 7.243 ( 1.550 -4.928 0.000) 5.166 7.248 ( -0.280 0.354 0.000) 0.451 7.284 ( -0.493 -0.826 0.000) 0.962 7.421 ( -3.512 5.075 0.000) 6.172 7.630 ( -0.918 -1.616 0.000) 1.859 7.824 ( -0.367 2.152 0.000) 2.183 7.826 ( -3.344 -6.115 0.000) 6.969 7.892 ( 0.867 -0.146 0.000) 0.880 8.445 ( -4.011 4.847 0.000) 6.291 8.587 ( 1.508 0.580 0.000) 1.616 8.633 ( -1.310 -2.466 0.000) 2.793 8.665 ( 3.728 -0.654 0.000) 3.785 8.874 ( -0.839 6.409 0.000) 6.464 8.939 ( -2.643 2.436 0.000) 3.594 8.999 ( -1.517 2.802 0.000) 3.186 9.157 ( -2.551 1.579 0.000) 3.000 9.189 ( 4.821 -2.027 0.000) 5.230 9.307 ( 2.009 -6.650 0.000) 6.947 9.362 ( 6.683 -1.298 0.000) 6.808 9.629 ( 3.183 -15.180 0.000) 15.510 10.388 ( -1.873 15.931 0.000) 16.041 10.413 ( -0.596 8.885 0.000) 8.905 10.706 ( -0.772 -1.640 0.000) 1.812 10.723 ( -4.093 6.687 0.000) 7.840 10.800 ( 4.586 3.750 0.000) 5.924 11.015 ( 3.344 2.759 0.000) 4.335 11.038 ( 5.154 7.610 0.000) 9.191 11.295 ( -2.948 -6.350 0.000) 7.001 11.637 ( 2.718 -0.789 0.000) 2.830 11.716 ( -1.658 -3.204 0.000) 3.608 11.732 ( 0.798 -1.800 0.000) 1.969 12.781 ( -4.164 5.243 0.000) 6.696 13.072 ( 3.300 4.529 0.000) 5.603 13.177 ( 1.854 0.079 0.000) 1.856 13.334 ( 0.309 1.653 0.000) 1.682 13.376 ( 1.840 0.805 0.000) 2.008 13.465 ( -1.405 -3.515 0.000) 3.785 13.635 ( -5.454 -0.109 0.000) 5.455 13.640 ( 10.837 2.148 0.000) 11.047 13.979 ( -7.725 -6.635 0.000) 10.183 14.127 ( -0.742 -7.871 0.000) 7.906 14.797 ( -0.831 -1.492 0.000) 1.708 15.303 ( -0.995 -0.735 0.000) 1.237 15.531 ( -0.548 -0.807 0.000) 0.976 15.990 ( 1.452 3.117 0.000) 3.439 16.642 ( 0.477 1.648 0.000) 1.716 16.793 ( 0.309 1.192 0.000) 1.232 20.068 ( -1.334 -1.247 0.000) 1.826 20.150 ( -0.120 -2.138 0.000) 2.141 20.632 ( 1.515 3.996 0.000) 4.274 20.885 ( -1.139 -2.506 0.000) 2.753 26.546 ( 0.054 -0.087 0.000) 0.102 26.551 ( -0.012 -0.050 0.000) 0.051 26.783 ( -0.504 0.429 0.000) 0.662 26.827 ( 0.703 -0.828 0.000) 1.087 27.636 ( 4.384 1.945 0.000) 4.796 27.784 ( -3.154 -3.574 0.000) 4.767 28.286 ( -1.347 2.804 0.000) 3.110 28.404 ( -1.230 3.618 0.000) 3.822 28.649 ( 0.752 5.524 0.000) 5.575 28.805 ( -1.406 -1.709 0.000) 2.214 29.266 ( 4.062 -5.267 0.000) 6.651 29.466 ( -1.194 -1.054 0.000) 1.593 30.112 ( -0.159 -0.019 0.000) 0.160 30.151 ( 0.069 0.582 0.000) 0.586 30.229 ( -0.126 -1.207 0.000) 1.214 30.931 ( -1.330 4.458 0.000) 4.652 31.397 ( 12.912 6.390 0.000) 14.407 31.971 ( -14.694 -15.606 0.000) 21.435 ======================= Grid point 19 (9/30) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -2.129 -3.687 0.000) 4.258 1.718 ( 3.633 6.292 0.000) 7.266 1.905 ( 6.884 11.923 0.000) 13.767 2.089 ( 0.456 0.790 0.000) 0.912 2.361 ( -4.350 -7.535 0.000) 8.701 2.406 ( 1.661 2.877 0.000) 3.322 2.414 ( -1.049 -1.818 0.000) 2.099 2.549 ( -3.320 -5.750 0.000) 6.640 2.683 ( 1.721 2.981 0.000) 3.443 2.754 ( -5.679 -9.837 0.000) 11.359 3.107 ( -4.736 -8.203 0.000) 9.472 3.204 ( 2.897 5.019 0.000) 5.795 3.433 ( -4.646 -8.048 0.000) 9.293 3.930 ( 3.955 6.851 0.000) 7.911 3.964 ( 13.440 23.279 0.000) 26.880 3.968 ( -0.773 -1.340 0.000) 1.547 4.171 ( 1.621 2.807 0.000) 3.242 4.210 ( 1.327 2.298 0.000) 2.653 4.311 ( -1.665 -2.884 0.000) 3.330 4.485 ( 3.170 5.491 0.000) 6.341 4.486 ( -2.381 -4.124 0.000) 4.762 4.534 ( 6.621 11.468 0.000) 13.242 4.800 ( -4.335 -7.509 0.000) 8.670 4.864 ( 0.210 0.364 0.000) 0.420 4.954 ( 0.338 0.585 0.000) 0.675 5.092 ( 4.604 7.974 0.000) 9.207 5.349 ( -0.057 -0.099 0.000) 0.115 5.366 ( -4.217 -7.304 0.000) 8.434 5.371 ( 1.542 2.671 0.000) 3.084 5.609 ( -1.424 -2.467 0.000) 2.848 5.813 ( -5.492 -9.513 0.000) 10.985 5.901 ( -4.781 -8.282 0.000) 9.563 6.007 ( -4.986 -8.636 0.000) 9.972 6.219 ( 1.865 3.231 0.000) 3.730 6.274 ( 1.018 1.764 0.000) 2.037 6.579 ( 1.737 3.009 0.000) 3.474 6.892 ( -3.823 -6.622 0.000) 7.647 6.953 ( -1.795 -3.109 0.000) 3.590 7.005 ( 0.152 0.263 0.000) 0.303 7.187 ( -2.715 -4.702 0.000) 5.429 7.253 ( -0.144 -0.249 0.000) 0.287 7.284 ( -0.296 -0.512 0.000) 0.591 7.499 ( 1.219 2.111 0.000) 2.437 7.621 ( -1.383 -2.396 0.000) 2.766 7.823 ( -5.076 -8.791 0.000) 10.151 7.857 ( 1.032 1.787 0.000) 2.064 7.870 ( 0.457 0.791 0.000) 0.914 8.568 ( 1.572 2.723 0.000) 3.144 8.574 ( 0.707 1.224 0.000) 1.414 8.575 ( 0.371 0.643 0.000) 0.742 8.632 ( -1.225 -2.122 0.000) 2.450 8.951 ( 3.445 5.967 0.000) 6.891 9.008 ( 2.488 4.309 0.000) 4.975 9.027 ( 1.164 2.017 0.000) 2.329 9.072 ( 0.074 0.128 0.000) 0.148 9.193 ( 1.132 1.960 0.000) 2.264 9.248 ( -3.071 -5.320 0.000) 6.143 9.310 ( -1.643 -2.846 0.000) 3.286 9.480 ( -5.685 -9.847 0.000) 11.370 10.468 ( 6.667 11.548 0.000) 13.335 10.484 ( 4.742 8.213 0.000) 9.484 10.749 ( 4.078 7.063 0.000) 8.156 10.766 ( 0.091 0.157 0.000) 0.182 10.848 ( 1.064 1.843 0.000) 2.128 10.977 ( 4.815 8.340 0.000) 9.630 10.982 ( 5.279 9.143 0.000) 10.558 11.307 ( -2.705 -4.685 0.000) 5.410 11.595 ( 0.157 0.272 0.000) 0.314 11.707 ( -4.384 -7.593 0.000) 8.768 11.715 ( -1.052 -1.821 0.000) 2.103 12.939 ( 3.299 5.714 0.000) 6.598 12.950 ( 1.391 2.410 0.000) 2.783 13.214 ( 1.314 2.277 0.000) 2.629 13.348 ( 0.992 1.718 0.000) 1.984 13.355 ( 1.053 1.824 0.000) 2.106 13.485 ( 3.242 5.615 0.000) 6.483 13.493 ( -1.464 -2.536 0.000) 2.928 13.701 ( -1.103 -1.911 0.000) 2.206 14.017 ( -5.370 -9.302 0.000) 10.741 14.078 ( -5.655 -9.795 0.000) 11.311 14.797 ( -1.208 -2.092 0.000) 2.416 15.309 ( -0.800 -1.385 0.000) 1.599 15.532 ( -0.684 -1.184 0.000) 1.367 15.994 ( 2.401 4.158 0.000) 4.801 16.647 ( 1.187 2.057 0.000) 2.375 16.797 ( 0.849 1.470 0.000) 1.697 20.076 ( -0.991 -1.716 0.000) 1.982 20.136 ( -1.625 -2.814 0.000) 3.249 20.641 ( 3.131 5.424 0.000) 6.263 20.882 ( -2.071 -3.587 0.000) 4.142 26.544 ( -0.026 -0.045 0.000) 0.052 26.551 ( -0.035 -0.060 0.000) 0.069 26.801 ( -0.167 -0.289 0.000) 0.334 26.805 ( 0.007 0.013 0.000) 0.015 27.603 ( 2.200 3.811 0.000) 4.401 27.794 ( -2.494 -4.320 0.000) 4.988 28.328 ( 1.487 2.576 0.000) 2.974 28.418 ( 0.841 1.457 0.000) 1.682 28.704 ( 4.447 7.703 0.000) 8.894 28.811 ( -1.196 -2.072 0.000) 2.392 29.174 ( -2.826 -4.894 0.000) 5.651 29.471 ( -0.779 -1.350 0.000) 1.559 30.113 ( -0.081 -0.140 0.000) 0.162 30.154 ( 0.477 0.827 0.000) 0.955 30.222 ( -0.858 -1.486 0.000) 1.716 30.985 ( 2.444 4.232 0.000) 4.887 31.290 ( 6.013 10.414 0.000) 12.026 32.028 ( -12.482 -21.619 0.000) 24.963 ======================= Grid point 20 (10/30) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 1.651 -2.860 0.000) 3.302 1.765 ( 3.323 -5.755 0.000) 6.645 2.047 ( -2.508 4.344 0.000) 5.016 2.116 ( 1.681 -2.912 0.000) 3.363 2.221 ( -2.848 4.933 0.000) 5.696 2.444 ( -0.726 1.257 0.000) 1.451 2.447 ( 0.130 -0.225 0.000) 0.260 2.491 ( 2.905 -5.032 0.000) 5.810 2.581 ( 4.100 -7.101 0.000) 8.199 2.817 ( -2.068 3.582 0.000) 4.137 2.959 ( 2.402 -4.160 0.000) 4.803 3.267 ( -1.638 2.837 0.000) 3.276 3.337 ( 1.447 -2.507 0.000) 2.895 3.931 ( -3.782 6.551 0.000) 7.565 4.033 ( 1.193 -2.067 0.000) 2.387 4.150 ( 0.037 -0.064 0.000) 0.074 4.219 ( -4.173 7.228 0.000) 8.346 4.278 ( -2.248 3.894 0.000) 4.497 4.322 ( -4.579 7.932 0.000) 9.159 4.435 ( 1.186 -2.055 0.000) 2.372 4.610 ( 2.036 -3.527 0.000) 4.073 4.642 ( 2.143 -3.712 0.000) 4.286 4.681 ( 0.101 -0.174 0.000) 0.201 4.803 ( -3.165 5.483 0.000) 6.331 4.960 ( 3.030 -5.248 0.000) 6.060 5.239 ( -1.640 2.841 0.000) 3.281 5.280 ( -2.665 4.617 0.000) 5.331 5.399 ( -0.805 1.394 0.000) 1.610 5.432 ( 3.795 -6.574 0.000) 7.591 5.496 ( -0.514 0.890 0.000) 1.027 5.695 ( 0.864 -1.497 0.000) 1.729 5.815 ( 5.112 -8.854 0.000) 10.223 5.892 ( 1.378 -2.386 0.000) 2.755 6.271 ( -0.900 1.560 0.000) 1.801 6.286 ( -0.874 1.514 0.000) 1.748 6.630 ( -0.231 0.400 0.000) 0.462 6.781 ( -2.631 4.557 0.000) 5.262 6.934 ( 4.589 -7.948 0.000) 9.178 7.014 ( -1.825 3.160 0.000) 3.649 7.127 ( 3.083 -5.339 0.000) 6.165 7.259 ( -0.359 0.622 0.000) 0.718 7.275 ( 0.179 -0.309 0.000) 0.357 7.520 ( -2.196 3.804 0.000) 4.392 7.593 ( 1.212 -2.100 0.000) 2.425 7.723 ( 1.823 -3.158 0.000) 3.647 7.868 ( -1.028 1.780 0.000) 2.055 7.888 ( 0.176 -0.305 0.000) 0.352 8.561 ( -3.064 5.307 0.000) 6.128 8.592 ( 0.351 -0.608 0.000) 0.702 8.597 ( 0.189 -0.327 0.000) 0.377 8.636 ( 1.183 -2.048 0.000) 2.365 9.015 ( -2.782 4.818 0.000) 5.563 9.034 ( -4.667 8.083 0.000) 9.333 9.049 ( -1.042 1.804 0.000) 2.084 9.137 ( 1.947 -3.372 0.000) 3.894 9.145 ( 3.764 -6.519 0.000) 7.528 9.219 ( -1.835 3.178 0.000) 3.669 9.301 ( 2.285 -3.958 0.000) 4.570 9.339 ( 6.313 -10.935 0.000) 12.627 10.572 ( -2.873 4.975 0.000) 5.745 10.675 ( -0.555 0.962 0.000) 1.111 10.679 ( -4.179 7.238 0.000) 8.357 10.842 ( -0.567 0.982 0.000) 1.134 10.846 ( -1.823 3.157 0.000) 3.645 11.088 ( -2.072 3.589 0.000) 4.145 11.186 ( -1.992 3.450 0.000) 3.984 11.205 ( -0.644 1.115 0.000) 1.287 11.569 ( 5.099 -8.831 0.000) 10.197 11.615 ( 0.530 -0.918 0.000) 1.060 11.664 ( 1.934 -3.350 0.000) 3.868 12.937 ( -5.042 8.733 0.000) 10.084 13.115 ( 1.867 -3.233 0.000) 3.734 13.166 ( 0.382 -0.661 0.000) 0.764 13.360 ( -0.497 0.860 0.000) 0.993 13.374 ( 0.339 -0.587 0.000) 0.678 13.452 ( -2.738 4.743 0.000) 5.477 13.611 ( 3.246 -5.622 0.000) 6.492 13.718 ( -3.914 6.779 0.000) 7.828 13.865 ( 1.744 -3.021 0.000) 3.488 13.944 ( 5.145 -8.911 0.000) 10.289 14.774 ( 0.377 -0.653 0.000) 0.754 15.296 ( 0.034 -0.060 0.000) 0.069 15.520 ( 0.162 -0.281 0.000) 0.325 16.038 ( -0.749 1.297 0.000) 1.497 16.673 ( -0.564 0.977 0.000) 1.128 16.814 ( -0.394 0.682 0.000) 0.788 20.060 ( -0.316 0.547 0.000) 0.631 20.101 ( 1.295 -2.243 0.000) 2.591 20.719 ( -2.279 3.948 0.000) 4.559 20.824 ( 1.806 -3.129 0.000) 3.613 26.544 ( 0.030 -0.052 0.000) 0.060 26.551 ( 0.015 -0.026 0.000) 0.030 26.794 ( -0.315 0.545 0.000) 0.629 26.808 ( 0.472 -0.818 0.000) 0.944 27.667 ( -0.654 1.133 0.000) 1.308 27.725 ( 1.127 -1.952 0.000) 2.254 28.360 ( -2.164 3.749 0.000) 4.328 28.433 ( 0.675 -1.169 0.000) 1.350 28.777 ( 0.410 -0.711 0.000) 0.821 28.817 ( -5.690 9.856 0.000) 11.380 29.095 ( 5.744 -9.948 0.000) 11.488 29.460 ( -0.025 0.043 0.000) 0.049 30.112 ( -0.005 0.009 0.000) 0.010 30.168 ( -0.580 1.005 0.000) 1.160 30.201 ( 0.753 -1.304 0.000) 1.506 31.033 ( -2.362 4.091 0.000) 4.724 31.493 ( -1.484 2.570 0.000) 2.968 31.703 ( 4.916 -8.514 0.000) 9.831 ======================= Grid point 73 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -0.000 0.000 28.393) 28.393 0.532 ( 0.000 0.000 28.393) 28.393 1.157 ( 0.000 0.000 60.352) 60.352 1.678 ( -0.000 0.000 -8.339) 8.339 1.678 ( 0.000 0.000 -8.339) 8.339 2.341 ( 0.000 0.000 1.109) 1.109 2.341 ( 0.000 0.000 1.109) 1.109 2.640 ( -0.000 0.000 -5.790) 5.790 2.640 ( -0.000 0.000 -5.790) 5.790 3.323 ( 0.000 0.000 -13.784) 13.784 3.454 ( 0.000 0.000 4.739) 4.739 3.454 ( 0.000 0.000 4.739) 4.739 3.522 ( 0.000 0.000 8.204) 8.204 3.704 ( -0.000 0.000 11.615) 11.615 3.704 ( -0.000 0.000 11.615) 11.615 3.787 ( 0.000 0.000 -0.364) 0.364 3.787 ( -0.000 0.000 -0.364) 0.364 3.946 ( 0.000 -0.000 2.956) 2.956 4.220 ( 0.000 0.000 -9.527) 9.527 4.283 ( 0.000 0.000 -5.456) 5.456 4.474 ( 0.000 -0.000 -3.051) 3.051 4.474 ( 0.000 -0.000 -3.051) 3.051 5.117 ( 0.000 0.000 1.830) 1.830 5.248 ( 0.000 0.000 -0.493) 0.493 5.248 ( 0.000 0.000 -0.493) 0.493 5.258 ( 0.000 -0.000 -1.033) 1.033 5.454 ( 0.000 0.000 -3.491) 3.491 5.454 ( 0.000 -0.000 -3.491) 3.491 5.784 ( 0.000 0.000 4.880) 4.880 5.993 ( 0.000 -0.000 -2.320) 2.320 6.030 ( -0.000 0.000 6.691) 6.691 6.030 ( -0.000 -0.000 6.691) 6.691 6.085 ( 0.000 0.000 -1.593) 1.593 6.111 ( 0.000 0.000 -5.558) 5.558 6.574 ( -0.000 0.000 -6.018) 6.018 6.574 ( 0.000 -0.000 -6.018) 6.018 6.651 ( 0.000 0.000 6.486) 6.486 7.203 ( 0.000 0.000 -7.670) 7.670 7.213 ( 0.000 0.000 5.123) 5.123 7.213 ( -0.000 0.000 5.123) 5.123 7.477 ( 0.000 0.000 3.121) 3.121 7.536 ( 0.000 0.000 -3.584) 3.584 7.536 ( -0.000 0.000 -3.584) 3.584 7.900 ( 0.000 -0.000 -12.707) 12.707 8.506 ( 0.000 -0.000 -0.570) 0.570 8.506 ( -0.000 -0.000 -0.570) 0.570 8.523 ( 0.000 0.000 16.682) 16.682 8.570 ( 0.000 0.000 1.794) 1.794 8.570 ( 0.000 0.000 1.794) 1.794 8.641 ( 0.000 0.000 -3.870) 3.870 8.641 ( 0.000 -0.000 -3.870) 3.870 8.728 ( 0.000 -0.000 -1.884) 1.884 8.728 ( -0.000 -0.000 -1.884) 1.884 8.794 ( 0.000 0.000 2.319) 2.319 8.794 ( 0.000 0.000 2.319) 2.319 8.948 ( 0.000 0.000 -3.132) 3.132 8.948 ( 0.000 0.000 -3.132) 3.132 8.977 ( 0.000 0.000 0.898) 0.898 9.678 ( 0.000 -0.000 0.864) 0.864 9.846 ( 0.000 -0.000 -2.902) 2.902 10.084 ( 0.000 0.000 -0.143) 0.143 10.161 ( 0.000 0.000 -1.668) 1.668 10.570 ( -0.000 0.000 2.044) 2.044 10.570 ( -0.000 0.000 2.044) 2.044 10.678 ( 0.000 0.000 0.200) 0.200 10.678 ( 0.000 0.000 0.200) 0.200 11.291 ( -0.000 0.000 2.572) 2.572 11.291 ( 0.000 0.000 2.572) 2.572 11.480 ( 0.000 0.000 -2.382) 2.382 11.480 ( 0.000 -0.000 -2.382) 2.382 12.588 ( 0.000 -0.000 1.524) 1.524 12.588 ( 0.000 -0.000 1.524) 1.524 12.959 ( 0.000 0.000 -13.468) 13.468 12.959 ( -0.000 0.000 -13.468) 13.468 13.170 ( 0.000 0.000 0.441) 0.441 13.207 ( 0.000 -0.000 -0.460) 0.460 13.630 ( 0.000 0.000 19.506) 19.506 13.630 ( -0.000 0.000 19.506) 19.506 14.503 ( 0.000 0.000 -7.932) 7.932 14.503 ( 0.000 0.000 -7.932) 7.932 15.327 ( 0.000 -0.000 0.156) 0.156 15.339 ( 0.000 0.000 -0.149) 0.149 15.575 ( -0.000 0.000 1.104) 1.104 15.657 ( 0.000 0.000 -0.955) 0.955 16.712 ( 0.000 0.000 0.585) 0.585 16.758 ( -0.000 0.000 -0.572) 0.572 20.255 ( -0.000 0.000 1.071) 1.071 20.255 ( 0.000 0.000 1.071) 1.071 20.338 ( 0.000 0.000 -1.001) 1.001 20.338 ( -0.000 0.000 -1.001) 1.001 26.550 ( 0.000 0.000 0.057) 0.057 26.555 ( 0.000 0.000 -0.064) 0.064 26.847 ( 0.000 0.000 5.515) 5.515 26.847 ( 0.000 0.000 5.515) 5.515 27.327 ( 0.000 0.000 -6.457) 6.457 27.327 ( 0.000 0.000 -6.457) 6.457 28.241 ( 0.000 0.000 0.764) 0.764 28.241 ( 0.000 0.000 0.764) 0.764 28.334 ( -0.000 0.000 -1.722) 1.722 28.334 ( 0.000 0.000 -1.722) 1.722 28.918 ( 0.000 0.000 2.397) 2.397 29.116 ( 0.000 0.000 -2.517) 2.517 30.208 ( -0.000 0.000 7.621) 7.621 30.208 ( 0.000 0.000 7.621) 7.621 30.726 ( -0.000 0.000 -5.551) 5.551 30.726 ( -0.000 0.000 -5.551) 5.551 33.473 ( 0.000 0.000 0.906) 0.906 33.543 ( 0.000 0.000 -0.834) 0.834 ======================= Grid point 74 (12/30) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 17.365 10.026 17.269) 26.463 0.922 ( 20.807 12.013 20.054) 31.295 1.481 ( 20.686 11.943 29.663) 38.084 1.668 ( 2.485 1.435 0.901) 3.008 1.796 ( 8.567 4.946 -6.057) 11.599 2.411 ( 6.423 3.708 0.729) 7.452 2.425 ( 5.552 3.205 0.231) 6.415 2.605 ( -2.233 -1.289 -6.925) 7.390 2.680 ( 2.044 1.180 -3.399) 4.138 3.215 ( -8.966 -5.177 -4.133) 11.148 3.351 ( -7.539 -4.353 5.053) 10.066 3.438 ( -3.079 -1.777 5.277) 6.363 3.473 ( 1.006 0.581 1.468) 1.873 3.728 ( -3.018 -1.742 2.678) 4.395 3.761 ( 0.752 0.434 2.393) 2.545 3.806 ( 4.950 2.858 7.434) 9.377 3.867 ( 7.892 4.557 7.704) 11.933 4.024 ( 6.394 3.691 2.389) 7.760 4.166 ( -3.498 -2.019 -8.313) 9.242 4.292 ( 0.257 0.148 -3.429) 3.442 4.533 ( 3.544 2.046 -4.443) 6.041 4.562 ( 2.195 1.267 -6.739) 7.200 5.052 ( -9.341 -5.393 1.818) 10.938 5.106 ( -3.824 -2.208 1.806) 4.770 5.179 ( -12.185 -7.035 9.677) 17.076 5.207 ( -6.376 -3.681 1.265) 7.470 5.282 ( -0.150 -0.087 2.228) 2.235 5.372 ( -3.076 -1.776 3.431) 4.939 5.740 ( -3.617 -2.089 1.556) 4.458 5.901 ( -5.667 -3.272 -7.313) 9.813 6.035 ( -1.930 -1.114 -5.188) 5.647 6.074 ( -1.322 -0.763 -6.401) 6.581 6.095 ( 3.477 2.007 2.416) 4.685 6.142 ( 4.114 2.375 0.990) 4.852 6.551 ( -2.295 -1.325 -1.632) 3.113 6.564 ( -1.844 -1.065 -2.657) 3.405 6.760 ( 7.864 4.540 -1.261) 9.168 7.118 ( -6.442 -3.719 4.724) 8.811 7.125 ( -5.594 -3.230 -7.463) 9.870 7.279 ( 3.570 2.061 4.939) 6.434 7.411 ( -0.887 -0.512 3.526) 3.672 7.529 ( -2.147 -1.240 -4.503) 5.141 7.596 ( -3.170 -1.830 4.906) 6.121 7.743 ( -9.045 -5.222 6.847) 12.488 7.785 ( -6.826 -3.941 -1.599) 8.043 8.122 ( -14.080 -8.129 -1.213) 16.303 8.482 ( -4.082 -2.357 0.871) 4.793 8.540 ( -2.483 -1.434 -0.242) 2.878 8.576 ( -2.848 -1.644 -1.332) 3.548 8.608 ( -0.479 -0.277 0.066) 0.557 8.614 ( -3.563 -2.057 -0.215) 4.119 8.709 ( 2.334 1.347 -2.809) 3.893 8.830 ( 4.284 2.473 0.428) 4.965 8.870 ( 2.059 1.189 -1.147) 2.640 8.914 ( 5.026 2.902 0.773) 5.855 8.991 ( 4.706 2.717 -0.674) 5.475 9.037 ( 16.718 9.652 11.757) 22.603 9.627 ( -2.011 -1.161 0.909) 2.494 9.713 ( -8.852 -5.111 -0.944) 10.265 9.888 ( 13.627 7.867 -0.930) 15.762 10.194 ( 5.357 3.093 -10.780) 12.429 10.204 ( 6.119 3.533 -9.239) 11.631 10.545 ( -1.051 -0.607 2.427) 2.713 10.637 ( 4.317 2.492 0.338) 4.996 10.690 ( 0.802 0.463 0.961) 1.335 10.720 ( 3.833 2.213 0.148) 4.428 11.355 ( 2.892 1.670 1.046) 3.500 11.421 ( 6.550 3.782 -0.620) 7.588 11.516 ( 2.158 1.246 -1.128) 2.735 11.560 ( 6.534 3.772 0.463) 7.559 12.653 ( 4.728 2.730 0.929) 5.538 12.889 ( 2.336 1.348 -10.522) 10.862 12.977 ( 1.050 0.606 -11.296) 11.360 13.117 ( 5.740 3.314 -11.584) 13.346 13.188 ( 1.855 1.071 0.526) 2.205 13.293 ( 8.703 5.024 -2.895) 10.458 13.638 ( 0.789 0.455 17.844) 17.867 13.809 ( 12.978 7.493 -5.993) 16.139 14.331 ( -12.322 -7.114 -5.599) 15.291 14.461 ( -3.490 -2.015 -7.523) 8.534 15.217 ( -6.445 -3.721 10.867) 13.171 15.471 ( 7.886 4.553 -2.364) 9.408 15.539 ( -1.805 -1.042 1.266) 2.439 15.630 ( -1.645 -0.950 -1.553) 2.454 16.668 ( -2.950 -1.703 0.454) 3.437 16.724 ( -1.247 -0.720 -2.001) 2.466 20.248 ( -0.820 -0.474 1.563) 1.828 20.258 ( -0.607 -0.350 1.242) 1.426 20.365 ( 2.500 1.443 -0.845) 3.008 20.689 ( 13.563 7.831 -20.816) 26.050 26.549 ( -0.062 -0.036 0.068) 0.098 26.554 ( -0.035 -0.020 -0.069) 0.080 26.849 ( -0.023 -0.013 5.774) 5.774 26.860 ( 0.666 0.385 5.158) 5.215 27.346 ( 1.625 0.938 -6.754) 7.010 27.641 ( 10.903 6.295 -26.726) 29.543 28.264 ( 0.206 0.119 -0.597) 0.642 28.295 ( 3.563 2.057 0.376) 4.131 28.349 ( 1.525 0.880 -1.311) 2.195 28.545 ( 16.975 9.800 -17.652) 26.377 28.920 ( 0.018 0.011 2.742) 2.742 29.169 ( 4.224 2.439 -3.955) 6.280 30.208 ( 0.021 0.012 7.951) 7.951 30.214 ( 0.560 0.324 8.183) 8.208 30.741 ( 1.252 0.723 -5.684) 5.865 30.761 ( 2.919 1.685 -5.662) 6.589 32.201 ( -58.727 -33.906 72.482) 99.258 33.327 ( -17.248 -9.958 -3.267) 20.182 ======================= Grid point 75 (13/30) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 21.310 12.304 8.044) 25.889 1.330 ( 10.497 6.060 19.242) 22.742 1.609 ( 6.146 3.549 1.121) 7.185 1.998 ( 8.732 5.041 -0.585) 10.099 2.060 ( 11.859 6.847 0.918) 13.724 2.481 ( -1.379 -0.796 -6.767) 6.952 2.607 ( 2.154 1.244 3.045) 3.932 2.694 ( 1.270 0.733 0.343) 1.506 2.751 ( 14.553 8.402 3.045) 17.078 2.995 ( -1.708 -0.986 4.661) 5.061 3.201 ( -5.572 -3.217 5.447) 8.430 3.337 ( -4.874 -2.814 7.154) 9.102 3.433 ( -5.132 -2.963 -1.378) 6.084 3.688 ( 0.833 0.481 7.686) 7.746 3.729 ( -4.732 -2.732 -2.716) 6.102 3.918 ( 3.533 2.040 6.576) 7.739 3.980 ( 1.333 0.770 -3.650) 3.962 4.140 ( 2.323 1.341 -3.583) 4.475 4.237 ( 4.246 2.451 1.128) 5.030 4.278 ( 4.078 2.354 0.763) 4.770 4.509 ( -4.709 -2.718 -2.907) 6.165 4.608 ( 0.203 0.117 -7.288) 7.292 4.771 ( -7.598 -4.387 8.708) 12.362 4.992 ( -2.495 -1.441 5.057) 5.820 5.082 ( -2.608 -1.506 3.403) 4.544 5.112 ( 1.277 0.737 1.092) 1.835 5.207 ( -4.834 -2.791 4.439) 7.132 5.397 ( 3.778 2.181 2.381) 4.970 5.646 ( -4.364 -2.519 -1.357) 5.219 5.759 ( -5.741 -3.314 -11.002) 12.844 5.932 ( -6.995 -4.038 -10.880) 13.551 6.036 ( -2.304 -1.330 -10.364) 10.699 6.166 ( 2.033 1.174 5.986) 6.430 6.223 ( 2.402 1.387 6.372) 6.950 6.436 ( -6.752 -3.898 1.606) 7.960 6.522 ( -1.247 -0.720 -1.527) 2.099 6.928 ( 1.622 0.937 -1.896) 2.666 6.995 ( -2.593 -1.497 -2.226) 3.730 7.012 ( -1.047 -0.604 -4.617) 4.772 7.302 ( -2.291 -1.323 2.934) 3.950 7.386 ( -7.191 -4.152 -6.688) 10.662 7.402 ( -2.544 -1.469 1.090) 3.133 7.452 ( -3.519 -2.032 6.782) 7.906 7.729 ( 2.737 1.580 -0.100) 3.162 7.757 ( -1.441 -0.832 1.259) 2.086 7.876 ( -4.587 -2.648 -3.612) 6.411 8.270 ( -11.176 -6.453 3.910) 13.484 8.459 ( -4.155 -2.399 -1.752) 5.107 8.559 ( 0.449 0.259 -1.339) 1.436 8.565 ( 0.548 0.316 -0.016) 0.633 8.653 ( 2.343 1.352 -0.985) 2.879 8.771 ( 2.113 1.220 -6.844) 7.266 8.851 ( -2.376 -1.372 0.203) 2.752 8.901 ( 1.678 0.969 -1.136) 2.246 9.051 ( 6.376 3.681 0.340) 7.371 9.093 ( 4.039 2.332 0.423) 4.683 9.360 ( 6.649 3.839 10.818) 13.266 9.528 ( -3.673 -2.121 5.836) 7.214 9.672 ( 5.490 3.169 -2.426) 6.787 10.127 ( 8.772 5.064 3.202) 10.623 10.226 ( -3.157 -1.823 -4.455) 5.756 10.386 ( 11.123 6.422 -2.709) 13.127 10.605 ( 3.480 2.009 -2.728) 4.857 10.706 ( 1.517 0.876 1.291) 2.176 10.734 ( 3.937 2.273 0.047) 4.546 10.855 ( 7.146 4.126 -0.132) 8.253 11.389 ( -0.156 -0.090 -1.818) 1.827 11.560 ( 3.653 2.109 -2.554) 4.931 11.589 ( 5.237 3.024 -1.461) 6.222 11.697 ( 3.302 1.906 1.127) 3.976 12.739 ( 1.339 0.773 -1.516) 2.166 12.921 ( 1.191 0.687 -4.590) 4.791 13.010 ( 2.386 1.378 -5.339) 6.008 13.195 ( 4.006 2.313 -4.996) 6.809 13.272 ( 5.129 2.961 2.325) 6.362 13.432 ( 3.948 2.279 5.434) 7.093 13.664 ( 1.026 0.592 13.912) 13.962 13.998 ( -5.902 -3.408 -9.057) 11.335 14.012 ( -5.812 -3.355 -8.517) 10.843 14.347 ( -5.802 -3.350 -6.176) 9.112 15.080 ( -5.081 -2.933 13.732) 14.933 15.421 ( -4.971 -2.870 -0.250) 5.745 15.590 ( -1.555 -0.898 -0.771) 1.954 15.712 ( 8.832 5.099 -3.455) 10.768 16.615 ( -0.934 -0.539 0.564) 1.217 16.719 ( 0.756 0.436 -3.019) 3.143 20.207 ( -2.823 -1.630 2.398) 4.047 20.228 ( -1.525 -0.880 1.246) 2.157 20.454 ( 4.591 2.651 -0.122) 5.303 20.846 ( 1.932 1.115 -13.143) 13.331 26.548 ( -0.043 -0.025 0.076) 0.091 26.553 ( -0.059 -0.034 -0.065) 0.094 26.844 ( -0.312 -0.180 6.020) 6.030 26.877 ( 0.635 0.367 5.667) 5.715 27.405 ( 3.295 1.902 -7.545) 8.450 27.742 ( 0.165 0.095 -19.316) 19.317 28.263 ( -0.073 -0.042 0.073) 0.112 28.337 ( 0.379 0.219 -1.270) 1.344 28.451 ( 6.073 3.506 1.717) 7.219 28.889 ( 9.544 5.510 -20.770) 23.513 28.915 ( 0.315 0.182 1.512) 1.555 29.287 ( 4.773 2.756 -8.110) 9.805 30.209 ( 0.006 0.003 8.732) 8.732 30.237 ( 1.406 0.812 9.997) 10.128 30.778 ( 1.621 0.936 -5.859) 6.151 30.838 ( 1.345 0.777 0.973) 1.833 31.278 ( -20.615 -11.902 51.022) 56.301 32.801 ( -25.409 -14.670 -7.310) 30.236 ======================= Grid point 76 (14/30) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 1.084 0.626 16.299) 16.347 1.737 ( 19.545 11.285 3.071) 22.777 1.896 ( 12.545 7.243 8.844) 16.972 2.146 ( 3.898 2.250 1.295) 4.683 2.217 ( 3.653 2.109 -5.082) 6.605 2.400 ( -5.355 -3.092 1.310) 6.321 2.534 ( -5.261 -3.038 3.994) 7.271 2.736 ( 0.419 0.242 -3.161) 3.198 2.763 ( 0.160 0.092 3.654) 3.659 3.065 ( -6.821 -3.938 8.612) 11.671 3.113 ( -7.667 -4.427 -0.101) 8.854 3.250 ( -2.614 -1.509 5.949) 6.671 3.430 ( 0.566 0.327 -1.551) 1.683 3.700 ( 6.214 3.587 4.360) 8.396 3.779 ( 10.968 6.332 1.589) 12.764 3.971 ( -0.355 -0.205 2.900) 2.929 3.984 ( 2.007 1.159 -3.041) 3.823 4.157 ( -0.775 -0.447 -2.901) 3.036 4.215 ( -0.570 -0.329 -6.375) 6.409 4.361 ( -3.701 -2.137 -2.380) 4.892 4.456 ( 3.044 1.757 2.466) 4.294 4.608 ( 3.199 1.847 1.143) 3.867 4.763 ( 1.420 0.820 3.415) 3.788 4.982 ( -2.831 -1.635 5.832) 6.686 5.047 ( -0.014 -0.008 0.420) 0.420 5.144 ( 2.032 1.173 -0.054) 2.347 5.182 ( 2.665 1.539 1.637) 3.486 5.477 ( -2.926 -1.689 -0.765) 3.464 5.528 ( 1.431 0.826 1.847) 2.478 5.641 ( -6.447 -3.722 -7.363) 10.470 5.764 ( -3.659 -2.113 -6.472) 7.729 5.969 ( -2.832 -1.635 -10.230) 10.740 6.125 ( -6.704 -3.871 5.093) 9.266 6.242 ( -0.186 -0.107 4.256) 4.262 6.342 ( 0.400 0.231 6.074) 6.091 6.512 ( 0.385 0.223 -4.277) 4.300 6.790 ( -8.631 -4.983 -2.172) 10.200 6.948 ( -0.676 -0.390 0.468) 0.911 7.102 ( 2.667 1.540 -7.038) 7.682 7.212 ( -1.033 -0.596 -2.618) 2.876 7.296 ( -2.395 -1.383 0.130) 2.768 7.321 ( -2.953 -1.705 -0.067) 3.410 7.429 ( -0.210 -0.121 5.244) 5.250 7.648 ( -3.863 -2.230 -1.819) 4.817 7.799 ( 1.789 1.033 1.165) 2.372 7.863 ( -0.323 -0.187 -1.098) 1.160 8.032 ( -7.257 -4.190 6.494) 10.601 8.376 ( -2.607 -1.505 -2.471) 3.894 8.569 ( 0.380 0.219 -1.989) 2.037 8.594 ( 0.839 0.484 -2.713) 2.880 8.705 ( 1.948 1.125 0.247) 2.263 8.786 ( 0.679 0.392 -2.787) 2.895 8.842 ( 0.951 0.549 -5.611) 5.717 8.900 ( -1.794 -1.036 -2.692) 3.397 9.141 ( -0.167 -0.096 0.115) 0.224 9.190 ( 4.022 2.322 -0.539) 4.675 9.412 ( 3.755 2.168 6.328) 7.671 9.549 ( 1.627 0.939 15.242) 15.358 9.794 ( 1.999 1.154 -4.116) 4.720 10.162 ( -0.454 -0.262 -0.790) 0.949 10.320 ( 6.841 3.950 3.825) 8.777 10.606 ( 0.154 0.089 -3.948) 3.952 10.667 ( 7.936 4.582 -2.350) 9.460 10.740 ( 1.650 0.953 1.120) 2.211 10.863 ( 5.340 3.083 -1.180) 6.278 11.038 ( 7.846 4.530 0.871) 9.101 11.343 ( -3.819 -2.205 -2.133) 4.899 11.624 ( 2.266 1.308 -1.085) 2.833 11.697 ( -1.454 -0.839 -2.205) 2.771 11.706 ( 2.400 1.386 -3.008) 4.090 12.731 ( -1.083 -0.625 -0.328) 1.293 12.944 ( 0.715 0.413 -7.179) 7.226 13.116 ( 6.515 3.762 0.479) 7.538 13.305 ( 4.347 2.510 -2.318) 5.529 13.379 ( 2.304 1.330 5.301) 5.931 13.542 ( 6.307 3.642 1.306) 7.399 13.660 ( -2.644 -1.526 8.414) 8.950 13.714 ( -8.291 -4.787 1.920) 9.764 13.954 ( -5.688 -3.284 -11.953) 13.639 14.207 ( -5.376 -3.104 -4.398) 7.608 14.978 ( -3.301 -1.906 12.654) 13.216 15.320 ( -3.022 -1.745 -0.918) 3.608 15.561 ( -0.824 -0.476 1.530) 1.802 15.878 ( 4.840 2.794 -4.857) 7.405 16.626 ( 1.364 0.787 0.994) 1.862 16.749 ( 1.432 0.827 -2.347) 2.871 20.133 ( -2.898 -1.673 2.998) 4.493 20.192 ( -1.360 -0.785 1.177) 1.962 20.561 ( 3.990 2.304 -0.156) 4.610 20.849 ( -0.894 -0.516 -7.593) 7.663 26.547 ( -0.002 -0.001 0.060) 0.060 26.552 ( -0.048 -0.028 -0.054) 0.077 26.837 ( -0.212 -0.122 6.160) 6.165 26.888 ( 0.283 0.163 5.694) 5.703 27.496 ( 4.176 2.411 -8.969) 10.183 27.706 ( -2.634 -1.521 -14.577) 14.891 28.263 ( 0.010 0.006 0.602) 0.602 28.339 ( -0.016 -0.009 -1.288) 1.289 28.588 ( 4.952 2.859 2.380) 6.194 28.883 ( -1.624 -0.938 4.830) 5.181 29.070 ( 4.965 2.866 -17.501) 18.416 29.363 ( 1.524 0.880 -8.795) 8.969 30.209 ( -0.005 -0.003 9.471) 9.471 30.283 ( 2.399 1.385 13.519) 13.800 30.672 ( -9.900 -5.716 28.615) 30.814 30.818 ( 1.112 0.642 -5.648) 5.792 31.228 ( 9.618 5.553 0.662) 11.125 32.202 ( -23.635 -13.646 -8.919) 28.712 ======================= Grid point 77 (15/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 0.000 0.000 18.387) 18.387 2.007 ( 0.000 0.000 3.979) 3.979 2.093 ( 0.000 0.000 -2.777) 2.777 2.215 ( 0.000 0.000 7.912) 7.912 2.243 ( 0.000 0.000 1.419) 1.419 2.338 ( 0.000 0.000 -2.623) 2.623 2.402 ( 0.000 0.000 10.293) 10.293 2.723 ( 0.000 0.000 0.578) 0.578 2.846 ( 0.000 0.000 -1.868) 1.868 2.879 ( 0.000 0.000 7.118) 7.118 3.026 ( 0.000 0.000 0.750) 0.750 3.205 ( 0.000 0.000 8.458) 8.458 3.387 ( 0.000 0.000 -3.593) 3.593 3.757 ( 0.000 0.000 9.181) 9.181 3.911 ( 0.000 0.000 -4.663) 4.663 3.960 ( 0.000 0.000 -6.946) 6.946 4.088 ( 0.000 0.000 -4.437) 4.437 4.148 ( 0.000 0.000 -2.354) 2.354 4.245 ( 0.000 0.000 -7.458) 7.458 4.323 ( 0.000 0.000 -1.218) 1.218 4.614 ( -0.000 -0.000 5.284) 5.284 4.648 ( 0.000 0.000 0.639) 0.639 4.722 ( 0.000 0.000 6.559) 6.559 4.838 ( 0.000 0.000 6.308) 6.308 5.053 ( 0.000 0.000 -0.976) 0.976 5.194 ( -0.000 -0.000 0.266) 0.266 5.235 ( 0.000 0.000 2.225) 2.225 5.444 ( 0.000 0.000 -9.737) 9.737 5.475 ( 0.000 0.000 1.793) 1.793 5.618 ( 0.000 0.000 0.745) 0.745 5.756 ( 0.000 0.000 -2.926) 2.926 5.928 ( 0.000 0.000 -9.206) 9.206 5.998 ( 0.000 0.000 4.853) 4.853 6.233 ( 0.000 0.000 2.395) 2.395 6.367 ( 0.000 0.000 7.345) 7.345 6.530 ( 0.000 0.000 -7.720) 7.720 6.649 ( -0.000 -0.000 -0.549) 0.549 6.945 ( 0.000 0.000 2.555) 2.555 7.123 ( 0.000 0.000 -9.208) 9.208 7.231 ( 0.000 0.000 3.009) 3.009 7.258 ( 0.000 0.000 -3.080) 3.080 7.279 ( 0.000 0.000 -0.953) 0.953 7.427 ( 0.000 0.000 5.100) 5.100 7.602 ( 0.000 0.000 -1.816) 1.816 7.819 ( 0.000 0.000 1.025) 1.025 7.836 ( 0.000 0.000 1.640) 1.640 7.962 ( 0.000 0.000 5.332) 5.332 8.344 ( 0.000 0.000 -2.889) 2.889 8.572 ( 0.000 0.000 -4.701) 4.701 8.599 ( 0.000 0.000 -1.509) 1.509 8.740 ( 0.000 0.000 1.855) 1.855 8.816 ( 0.000 0.000 -1.179) 1.179 8.853 ( 0.000 0.000 -8.361) 8.361 8.853 ( 0.000 0.000 -4.025) 4.025 9.126 ( 0.000 0.000 1.525) 1.525 9.234 ( 0.000 0.000 -1.016) 1.016 9.496 ( 0.000 0.000 6.220) 6.220 9.578 ( 0.000 0.000 15.815) 15.815 9.774 ( 0.000 0.000 -1.638) 1.638 10.178 ( 0.000 0.000 -2.579) 2.579 10.414 ( 0.000 0.000 4.624) 4.624 10.584 ( 0.000 0.000 -4.789) 4.789 10.743 ( 0.000 0.000 -0.055) 0.055 10.806 ( 0.000 0.000 -2.544) 2.544 10.933 ( 0.000 0.000 -1.622) 1.622 11.195 ( 0.000 0.000 10.585) 10.585 11.230 ( -0.000 -0.000 -9.427) 9.427 11.649 ( -0.000 -0.000 -4.413) 4.413 11.657 ( 0.000 0.000 -0.842) 0.842 11.744 ( 0.000 0.000 -2.885) 2.885 12.715 ( 0.000 0.000 0.303) 0.303 12.953 ( 0.000 0.000 -8.396) 8.396 13.257 ( 0.000 0.000 3.663) 3.663 13.315 ( 0.000 0.000 1.522) 1.522 13.413 ( -0.000 -0.000 2.094) 2.094 13.557 ( 0.000 0.000 0.069) 0.069 13.638 ( 0.000 0.000 9.545) 9.545 13.714 ( 0.000 0.000 -3.616) 3.616 13.814 ( 0.000 0.000 -8.347) 8.347 14.134 ( 0.000 0.000 -3.549) 3.549 14.937 ( 0.000 0.000 12.075) 12.075 15.285 ( 0.000 0.000 -1.273) 1.273 15.552 ( 0.000 0.000 2.632) 2.632 15.936 ( 0.000 0.000 -5.378) 5.378 16.648 ( 0.000 0.000 1.203) 1.203 16.769 ( 0.000 0.000 -1.919) 1.919 20.094 ( 0.000 0.000 3.276) 3.276 20.174 ( 0.000 0.000 1.080) 1.080 20.615 ( 0.000 0.000 -0.523) 0.523 20.832 ( 0.000 0.000 -5.677) 5.677 26.547 ( 0.000 0.000 0.048) 0.048 26.551 ( 0.000 0.000 -0.047) 0.047 26.835 ( 0.000 0.000 6.174) 6.174 26.891 ( 0.000 0.000 5.630) 5.630 27.570 ( 0.000 0.000 -10.982) 10.982 27.651 ( 0.000 0.000 -11.534) 11.534 28.263 ( 0.000 0.000 0.743) 0.743 28.339 ( 0.000 0.000 -1.271) 1.271 28.656 ( 0.000 0.000 2.128) 2.128 28.855 ( 0.000 0.000 5.779) 5.779 29.130 ( 0.000 0.000 -15.909) 15.909 29.376 ( 0.000 0.000 -7.892) 7.892 30.209 ( 0.000 0.000 9.761) 9.761 30.327 ( 0.000 0.000 17.304) 17.304 30.535 ( 0.000 0.000 24.124) 24.124 30.833 ( 0.000 0.000 -6.184) 6.184 31.448 ( -0.000 -0.000 -6.091) 6.091 31.819 ( 0.000 0.000 -8.087) 8.087 ======================= Grid point 83 (16/30) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 11.236 19.462 9.451) 24.379 1.241 ( 8.615 14.922 19.156) 25.765 1.592 ( 0.567 0.982 -0.714) 1.340 1.933 ( 4.295 7.440 -2.594) 8.974 2.003 ( 12.557 21.750 10.540) 27.236 2.462 ( 1.372 2.376 -2.044) 3.421 2.560 ( -0.961 -1.664 -6.164) 6.457 2.624 ( 5.713 9.896 2.519) 11.701 2.740 ( 5.309 9.196 3.794) 11.276 3.065 ( -5.462 -9.460 1.318) 11.002 3.158 ( -5.907 -10.232 6.114) 13.303 3.369 ( -2.682 -4.646 7.235) 9.007 3.497 ( -0.777 -1.346 -3.455) 3.789 3.719 ( 0.935 1.620 7.362) 7.596 3.733 ( -2.084 -3.609 -4.227) 5.936 3.938 ( 3.009 5.212 3.526) 6.976 3.967 ( 3.128 5.418 4.220) 7.547 4.135 ( 1.358 2.352 -1.421) 3.066 4.144 ( 4.186 7.250 1.699) 8.543 4.272 ( -1.122 -1.943 -1.633) 2.775 4.548 ( 0.060 0.104 -6.880) 6.881 4.595 ( -0.003 -0.006 -2.887) 2.887 4.909 ( -6.441 -11.157 6.616) 14.482 4.999 ( -2.702 -4.681 0.928) 5.484 5.052 ( -2.233 -3.868 4.444) 6.301 5.067 ( -3.260 -5.646 5.169) 8.320 5.292 ( 1.064 1.843 4.096) 4.616 5.343 ( -0.519 -0.900 2.048) 2.296 5.669 ( -2.108 -3.652 -1.036) 4.342 5.775 ( -4.870 -8.435 -9.144) 13.359 6.011 ( -2.402 -4.160 -12.192) 13.104 6.011 ( -1.167 -2.022 -7.631) 7.980 6.166 ( 1.978 3.426 6.070) 7.246 6.200 ( 1.164 2.016 3.680) 4.355 6.486 ( -3.571 -6.184 0.801) 7.186 6.526 ( -0.895 -1.551 -0.911) 2.009 6.889 ( 4.018 6.959 -3.175) 8.640 7.030 ( -2.183 -3.782 -4.298) 6.127 7.039 ( -2.545 -4.408 -1.718) 5.372 7.318 ( -0.255 -0.441 2.097) 2.158 7.383 ( -1.536 -2.660 3.396) 4.579 7.443 ( -5.106 -8.844 -9.154) 13.714 7.504 ( -1.194 -2.069 9.425) 9.723 7.704 ( 0.022 0.039 2.809) 2.810 7.765 ( 1.661 2.877 -1.784) 3.771 7.916 ( -5.379 -9.317 -3.590) 11.341 8.337 ( -6.266 -10.853 3.280) 12.954 8.503 ( -1.789 -3.098 -2.562) 4.400 8.524 ( -0.409 -0.708 -1.968) 2.132 8.595 ( 0.075 0.130 1.341) 1.350 8.644 ( 1.107 1.917 0.264) 2.229 8.733 ( 1.578 2.734 -6.153) 6.915 8.874 ( -0.142 -0.247 -0.264) 0.388 8.938 ( 2.178 3.772 -1.736) 4.688 8.958 ( 1.679 2.908 2.126) 3.974 9.070 ( 2.433 4.214 -1.090) 4.987 9.300 ( 6.074 10.521 12.494) 17.427 9.579 ( -3.252 -5.633 2.696) 7.041 9.607 ( 0.475 0.822 -0.583) 1.114 10.075 ( 5.557 9.624 2.371) 11.363 10.257 ( 0.264 0.458 -7.310) 7.329 10.315 ( 5.341 9.250 -2.400) 10.948 10.599 ( 2.174 3.766 -3.829) 5.794 10.635 ( 0.916 1.587 -0.863) 2.025 10.758 ( 2.674 4.631 2.849) 6.059 10.804 ( 3.109 5.385 2.641) 6.756 11.410 ( 0.572 0.990 -2.328) 2.594 11.503 ( 2.313 4.006 -3.787) 5.978 11.610 ( 3.350 5.802 0.758) 6.743 11.635 ( 2.503 4.335 0.954) 5.095 12.776 ( 4.148 7.184 0.631) 8.319 12.869 ( -0.724 -1.255 -6.912) 7.062 13.012 ( 0.894 1.549 -6.926) 7.153 13.146 ( 0.639 1.107 -6.068) 6.202 13.247 ( 2.688 4.655 1.597) 5.608 13.411 ( 2.690 4.659 4.668) 7.123 13.647 ( 0.264 0.457 14.809) 14.818 13.984 ( 3.294 5.705 -15.172) 16.540 14.100 ( -7.954 -13.776 -3.209) 16.228 14.376 ( -3.465 -6.002 -6.678) 9.625 15.114 ( -3.103 -5.375 13.743) 15.080 15.452 ( -2.765 -4.790 -0.164) 5.533 15.601 ( -0.946 -1.639 -1.234) 2.259 15.656 ( 5.530 9.578 -2.885) 11.430 16.624 ( -1.016 -1.760 0.488) 2.090 16.716 ( 0.187 0.324 -3.013) 3.036 20.217 ( -1.428 -2.473 2.396) 3.727 20.242 ( -0.735 -1.273 1.073) 1.820 20.427 ( 2.488 4.309 -0.262) 4.982 20.828 ( 2.172 3.763 -15.385) 15.987 26.548 ( -0.043 -0.074 0.084) 0.120 26.554 ( -0.033 -0.058 -0.068) 0.095 26.858 ( 0.191 0.330 6.354) 6.365 26.860 ( 0.004 0.007 5.189) 5.189 27.382 ( 1.508 2.612 -7.224) 7.829 27.735 ( 0.882 1.528 -20.924) 20.999 28.273 ( 0.243 0.421 -0.117) 0.500 28.332 ( 1.182 2.047 -0.137) 2.368 28.427 ( 3.241 5.613 0.047) 6.481 28.800 ( 6.714 11.628 -24.084) 27.574 28.916 ( -0.274 -0.475 3.388) 3.432 29.257 ( 3.073 5.323 -7.210) 9.474 30.211 ( 0.105 0.181 8.613) 8.616 30.227 ( 0.555 0.962 9.240) 9.307 30.776 ( 1.431 2.478 -5.971) 6.621 30.813 ( 1.504 2.606 -3.520) 4.631 31.439 ( -17.550 -30.397 62.300) 71.507 32.959 ( -14.023 -24.288 -6.367) 28.759 ======================= Grid point 84 (17/30) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 1.463 1.818 11.549) 11.782 1.506 ( 16.793 11.034 3.590) 20.412 1.755 ( 10.546 9.418 7.290) 15.908 2.074 ( 4.902 3.625 0.727) 6.140 2.262 ( 0.545 9.718 -0.392) 9.741 2.443 ( -3.507 -4.036 -4.317) 6.872 2.584 ( 1.749 -2.005 4.766) 5.458 2.632 ( 1.172 -3.985 3.055) 5.156 2.829 ( -8.182 -2.550 2.086) 8.820 2.985 ( 0.409 -12.566 3.726) 13.113 3.159 ( 6.307 4.843 1.944) 8.185 3.280 ( -2.745 -1.554 11.417) 11.845 3.466 ( -0.828 8.561 -1.175) 8.681 3.609 ( 2.395 -5.108 -4.148) 7.002 3.809 ( 0.868 10.154 7.201) 12.479 3.987 ( -0.462 2.400 0.322) 2.465 4.046 ( -1.239 5.673 -1.072) 5.905 4.168 ( -0.502 -0.417 -1.086) 1.267 4.243 ( -0.570 2.513 -4.514) 5.198 4.345 ( 5.648 1.075 -1.805) 6.026 4.520 ( -4.892 3.870 1.060) 6.327 4.582 ( -0.401 -0.036 3.981) 4.001 4.748 ( 0.569 1.733 -1.437) 2.322 4.948 ( 3.059 -8.591 0.678) 9.145 4.979 ( 0.848 -3.345 4.324) 5.532 5.081 ( 3.212 1.288 4.697) 5.834 5.265 ( -5.291 4.601 1.678) 7.210 5.407 ( 6.207 -1.583 2.096) 6.740 5.563 ( -6.354 -6.702 -2.771) 9.642 5.637 ( 0.550 -4.964 -4.470) 6.703 5.851 ( -9.230 -3.871 -9.480) 13.785 5.964 ( -0.656 -5.853 -10.043) 11.643 6.186 ( -3.369 -1.261 4.823) 6.017 6.236 ( 1.609 0.459 5.279) 5.538 6.348 ( -2.989 -3.823 5.591) 7.403 6.507 ( 0.081 -0.231 -3.289) 3.298 6.907 ( -7.763 -1.773 -3.006) 8.512 6.975 ( -1.303 -0.010 -2.403) 2.734 7.027 ( 4.540 -1.851 -4.118) 6.403 7.210 ( -2.966 -5.185 -6.671) 8.955 7.307 ( -1.982 -3.875 1.622) 4.645 7.324 ( -1.747 -3.899 0.223) 4.279 7.496 ( -2.129 4.025 5.947) 7.490 7.690 ( -2.667 -2.803 0.467) 3.897 7.797 ( -0.046 2.707 -0.600) 2.773 7.844 ( 2.082 -0.479 -1.882) 2.848 8.097 ( -7.560 -9.574 5.894) 13.548 8.434 ( -3.474 0.055 -3.995) 5.295 8.531 ( 1.979 -1.900 -3.433) 4.394 8.600 ( -0.398 1.943 0.536) 2.055 8.690 ( 1.509 0.969 0.945) 2.027 8.799 ( 1.368 3.241 -6.793) 7.650 8.851 ( -1.181 1.245 -2.149) 2.750 8.945 ( -2.720 2.309 -1.597) 3.909 9.077 ( 8.096 -0.737 0.302) 8.135 9.146 ( 1.552 2.524 0.017) 2.963 9.357 ( -0.985 -2.584 4.977) 5.693 9.552 ( 0.543 2.137 14.126) 14.297 9.653 ( 5.452 -5.973 -2.316) 8.412 10.221 ( 0.873 5.748 -2.987) 6.537 10.322 ( 3.701 10.174 3.165) 11.279 10.558 ( 8.906 9.466 -2.190) 13.180 10.653 ( -0.411 4.178 -4.008) 5.804 10.725 ( 3.387 1.687 -1.505) 4.073 10.846 ( 2.249 7.895 1.714) 8.387 10.948 ( 6.977 3.831 3.555) 8.718 11.380 ( -2.977 -1.872 -1.563) 3.849 11.572 ( 3.088 0.207 -2.509) 3.984 11.688 ( 1.116 3.279 -2.322) 4.170 11.712 ( 0.501 -0.058 -2.399) 2.452 12.808 ( -4.370 4.909 -0.727) 6.612 12.943 ( 5.151 2.345 -0.998) 5.747 13.050 ( 1.396 3.016 -5.108) 6.094 13.221 ( 6.629 1.242 -5.629) 8.784 13.352 ( 3.090 3.635 4.287) 6.414 13.490 ( 2.800 2.677 5.366) 6.618 13.647 ( 0.218 -2.243 10.848) 11.080 13.819 ( -9.326 -8.764 -0.871) 12.827 13.997 ( -2.909 -2.956 -13.250) 13.884 14.230 ( -4.388 -7.896 -5.160) 10.403 15.011 ( -3.149 -3.434 13.255) 14.050 15.351 ( -3.031 -3.392 -0.677) 4.599 15.570 ( -0.858 -0.962 0.823) 1.529 15.836 ( 4.847 6.245 -4.453) 9.073 16.619 ( 0.760 1.202 0.857) 1.660 16.740 ( 1.131 1.604 -2.602) 3.259 20.156 ( -2.171 -2.843 2.844) 4.570 20.203 ( -1.554 -1.920 1.231) 2.760 20.530 ( 3.519 4.555 -0.096) 5.756 20.853 ( -0.347 -0.558 -9.087) 9.111 26.547 ( -0.001 -0.071 0.084) 0.110 26.552 ( -0.044 -0.067 -0.060) 0.100 26.848 ( -0.857 0.423 5.952) 6.028 26.873 ( 0.986 -0.582 5.901) 6.011 27.452 ( 3.163 2.690 -8.137) 9.135 27.722 ( -1.392 -2.013 -15.785) 15.973 28.284 ( -0.469 2.099 0.709) 2.264 28.370 ( 0.184 2.750 -0.877) 2.893 28.551 ( 3.538 5.757 0.907) 6.817 28.895 ( -1.102 -1.307 4.385) 4.706 28.982 ( 6.029 2.306 -18.674) 19.758 29.347 ( 1.922 2.404 -9.129) 9.633 30.214 ( -0.139 0.497 9.587) 9.601 30.258 ( 1.728 1.281 11.545) 11.744 30.745 ( -7.073 -9.158 24.004) 26.648 30.834 ( 0.776 3.394 -5.193) 6.252 31.146 ( 2.855 0.957 12.055) 12.425 32.407 ( -19.157 -22.210 -8.739) 30.605 ======================= Grid point 85 (18/30) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 1.241 -1.215 15.997) 16.091 1.860 ( 14.808 -0.458 -1.024) 14.850 1.984 ( 4.673 1.496 3.729) 6.163 2.166 ( 4.122 -1.263 1.301) 4.503 2.281 ( -5.203 -0.481 5.434) 7.539 2.372 ( 1.197 5.257 1.665) 5.643 2.485 ( -5.078 -1.937 4.595) 7.117 2.677 ( 1.929 -3.906 2.937) 5.254 2.764 ( 2.218 -2.918 1.292) 3.886 2.858 ( 1.563 -6.801 7.351) 10.136 3.049 ( -7.088 -5.762 -1.639) 9.280 3.245 ( -1.235 -0.032 4.549) 4.714 3.411 ( -2.852 0.103 1.118) 3.066 3.808 ( -1.025 5.430 1.210) 5.657 3.952 ( 2.698 8.232 -1.872) 8.863 4.033 ( -2.925 5.129 -4.368) 7.344 4.075 ( 1.148 6.341 1.782) 6.686 4.166 ( -0.115 2.286 -1.302) 2.633 4.240 ( 0.124 0.144 -6.933) 6.935 4.353 ( -0.859 3.482 -1.952) 4.083 4.555 ( 3.539 7.793 2.422) 8.895 4.644 ( 3.487 1.588 3.444) 5.152 4.794 ( -3.011 0.487 4.011) 5.039 4.873 ( -3.239 -5.976 4.561) 8.186 5.016 ( 3.934 -2.790 -1.718) 5.120 5.159 ( 3.768 0.849 0.302) 3.874 5.230 ( -1.491 0.816 -0.965) 1.954 5.380 ( 0.443 -6.438 -3.965) 7.574 5.513 ( -1.968 -2.568 0.679) 3.306 5.590 ( 0.728 -0.398 0.870) 1.202 5.717 ( 0.276 -2.110 -2.856) 3.562 5.893 ( 0.382 -5.832 -8.304) 10.155 6.038 ( -5.668 -3.890 5.048) 8.529 6.252 ( -0.799 1.445 2.469) 2.970 6.337 ( 1.881 -1.156 6.728) 7.081 6.528 ( 1.215 1.563 -6.508) 6.802 6.720 ( -7.964 -1.660 -2.759) 8.591 6.964 ( -0.385 0.406 0.097) 0.568 7.055 ( 3.526 -4.806 -5.533) 8.133 7.199 ( 2.136 -0.393 -2.178) 3.076 7.242 ( -0.790 -3.880 -0.534) 3.995 7.265 ( -0.574 -2.457 -1.717) 3.052 7.501 ( -2.822 5.384 6.045) 8.573 7.624 ( -2.009 -0.224 -0.173) 2.029 7.823 ( 0.088 1.219 -0.058) 1.224 7.847 ( -1.668 -1.268 1.557) 2.610 7.942 ( -0.294 -4.156 5.400) 6.820 8.392 ( -2.809 2.847 -4.488) 6.011 8.540 ( 1.518 -2.480 -4.950) 5.741 8.610 ( -0.569 1.201 -1.428) 1.951 8.721 ( 1.756 0.153 2.541) 3.093 8.835 ( -0.262 -1.012 -9.527) 9.584 8.861 ( -1.028 5.631 -1.542) 5.928 8.915 ( -3.045 2.880 -3.237) 5.295 9.150 ( -1.718 0.733 0.879) 2.065 9.190 ( 4.332 -1.501 -0.001) 4.585 9.363 ( 5.705 -5.207 5.258) 9.344 9.576 ( 3.283 -2.820 11.955) 12.715 9.635 ( 2.082 -9.741 4.990) 11.141 10.304 ( -2.310 10.697 -4.950) 12.011 10.491 ( 1.276 11.040 3.349) 11.607 10.635 ( -3.730 1.306 -4.135) 5.720 10.747 ( 0.060 5.023 -0.246) 5.030 10.780 ( 2.790 2.885 -1.655) 4.341 10.982 ( 1.615 7.144 -0.385) 7.335 11.119 ( 7.650 3.634 2.515) 8.835 11.276 ( -5.377 -3.761 0.461) 6.578 11.623 ( 2.938 -1.060 -1.440) 3.439 11.655 ( -2.124 -3.760 -4.735) 6.409 11.711 ( 1.144 -2.370 -3.067) 4.042 12.785 ( -4.170 5.841 0.641) 7.205 13.019 ( -2.404 6.883 -6.328) 9.654 13.164 ( 8.561 1.052 1.393) 8.737 13.325 ( 0.035 -1.297 0.262) 1.324 13.394 ( 1.552 0.393 2.701) 3.140 13.591 ( 1.807 -1.019 5.661) 6.029 13.617 ( 1.193 0.805 -0.879) 1.687 13.645 ( -0.131 -2.058 3.183) 3.792 13.853 ( -6.242 -6.777 -10.537) 13.997 14.093 ( -0.520 -7.728 -3.772) 8.615 14.944 ( -1.361 -1.301 12.475) 12.617 15.292 ( -1.098 -0.874 -1.242) 1.874 15.553 ( -0.293 -0.274 2.702) 2.732 15.940 ( 1.307 2.918 -5.345) 6.228 16.653 ( 0.530 1.765 1.214) 2.207 16.774 ( 0.437 1.435 -1.901) 2.422 20.099 ( -1.214 -1.307 3.104) 3.580 20.164 ( -0.205 -1.965 1.286) 2.357 20.623 ( 1.404 3.602 -0.682) 3.926 20.828 ( -0.540 -1.562 -5.691) 5.926 26.546 ( 0.041 -0.079 0.066) 0.111 26.551 ( -0.008 -0.052 -0.052) 0.074 26.840 ( -0.434 0.318 6.033) 6.057 26.881 ( 0.629 -0.752 5.755) 5.838 27.538 ( 3.356 1.680 -9.749) 10.447 27.662 ( -2.093 -2.503 -12.335) 12.760 28.295 ( -1.415 3.065 0.994) 3.519 28.392 ( -1.727 4.130 -1.314) 4.665 28.650 ( 1.591 3.461 0.847) 3.903 28.858 ( -0.986 -1.354 5.603) 5.848 29.071 ( 4.303 -2.852 -14.977) 15.842 29.375 ( 0.203 0.245 -8.209) 8.215 30.216 ( -0.333 0.658 10.230) 10.257 30.312 ( 2.201 1.445 15.576) 15.797 30.539 ( -4.102 -6.435 24.701) 25.853 30.871 ( -1.261 4.177 -6.217) 7.596 31.347 ( 11.360 5.497 -4.559) 13.418 31.892 ( -14.288 -15.288 -8.521) 22.593 ======================= Grid point 92 (19/30) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -0.787 -1.362 14.481) 14.567 1.698 ( 4.043 7.003 -1.868) 8.299 1.950 ( 4.693 8.128 2.730) 9.774 2.110 ( -1.203 -2.083 0.602) 2.480 2.353 ( -0.912 -1.579 -1.664) 2.469 2.392 ( 0.934 1.617 6.237) 6.510 2.509 ( -2.450 -4.244 9.476) 10.668 2.607 ( 1.085 1.879 2.205) 3.094 2.759 ( -4.877 -8.447 0.211) 9.756 2.778 ( -0.215 -0.373 9.809) 9.818 3.082 ( -4.158 -7.202 -2.283) 8.624 3.255 ( -1.852 -3.207 2.804) 4.645 3.445 ( -0.835 -1.446 2.870) 3.321 3.842 ( 7.451 12.906 -4.283) 15.505 3.978 ( -0.493 -0.854 0.856) 1.306 4.066 ( 6.449 11.170 4.281) 13.589 4.174 ( 2.567 4.445 0.609) 5.169 4.176 ( 1.284 2.223 -3.280) 4.165 4.240 ( 0.547 0.947 -5.489) 5.597 4.384 ( 1.164 2.017 -4.325) 4.912 4.600 ( 2.380 4.122 5.124) 6.994 4.629 ( -0.382 -0.662 8.164) 8.200 4.794 ( 1.254 2.172 -1.698) 3.028 4.878 ( 2.123 3.677 -6.190) 7.506 4.879 ( -3.339 -5.784 3.463) 7.523 5.128 ( 1.488 2.577 1.748) 3.451 5.289 ( -3.326 -5.760 -2.233) 7.016 5.330 ( -0.971 -1.682 -1.953) 2.754 5.476 ( 0.610 1.056 4.968) 5.116 5.599 ( -0.450 -0.779 -0.940) 1.301 5.755 ( -3.424 -5.931 -5.207) 8.603 5.820 ( -3.456 -5.987 -6.027) 9.171 6.078 ( -4.259 -7.378 5.521) 10.152 6.267 ( 1.118 1.936 4.788) 5.284 6.310 ( -0.118 -0.204 3.712) 3.720 6.524 ( 0.967 1.675 -5.977) 6.282 6.849 ( -4.076 -7.060 -4.363) 9.246 6.887 ( -2.072 -3.589 -5.726) 7.068 7.016 ( 1.197 2.073 0.272) 2.409 7.166 ( -0.844 -1.461 -2.642) 3.135 7.239 ( -1.290 -2.234 -0.544) 2.637 7.250 ( -1.483 -2.568 -2.221) 3.705 7.564 ( 1.310 2.270 5.848) 6.408 7.645 ( -0.905 -1.567 2.039) 2.726 7.838 ( 0.176 0.305 -1.151) 1.203 7.856 ( 0.969 1.678 -0.301) 1.961 7.910 ( -4.187 -7.253 6.857) 10.824 8.450 ( 0.634 1.098 -6.744) 6.862 8.499 ( -0.556 -0.963 -4.833) 4.959 8.636 ( 0.914 1.582 -1.426) 2.318 8.694 ( 0.068 0.118 3.741) 3.744 8.828 ( -1.191 -2.063 -11.545) 11.788 8.923 ( 2.914 5.047 -1.671) 6.063 8.998 ( 1.280 2.216 -3.522) 4.354 9.070 ( 1.349 2.336 3.364) 4.312 9.182 ( -0.071 -0.123 0.016) 0.143 9.300 ( -1.482 -2.566 3.854) 4.861 9.472 ( -5.175 -8.964 -0.917) 10.391 9.586 ( 0.653 1.131 19.976) 20.018 10.389 ( 4.967 8.602 -5.556) 11.381 10.525 ( 4.708 8.155 0.798) 9.450 10.672 ( 0.671 1.163 -5.394) 5.559 10.797 ( 4.129 7.151 0.956) 8.313 10.808 ( 3.241 5.613 -2.392) 6.909 11.006 ( 3.998 6.926 2.752) 8.457 11.038 ( 3.986 6.904 4.175) 8.999 11.319 ( -2.034 -3.522 1.344) 4.284 11.572 ( 0.012 0.021 -2.978) 2.978 11.648 ( -4.122 -7.139 -5.017) 9.650 11.689 ( -1.365 -2.364 -2.605) 3.773 12.947 ( 3.601 6.237 1.083) 7.282 12.970 ( 1.696 2.938 2.245) 4.068 13.160 ( 2.739 4.745 -4.460) 7.064 13.277 ( 3.003 5.202 -6.253) 8.670 13.386 ( -0.683 -1.184 3.301) 3.573 13.530 ( 1.042 1.805 3.606) 4.165 13.587 ( -1.719 -2.978 8.547) 9.213 13.693 ( -1.295 -2.244 -0.808) 2.714 13.874 ( -5.067 -8.777 -11.856) 15.597 14.043 ( -5.453 -9.445 -4.078) 11.644 14.951 ( -1.293 -2.239 12.859) 13.116 15.298 ( -0.920 -1.593 -1.212) 2.203 15.555 ( -0.270 -0.467 2.773) 2.825 15.944 ( 2.223 3.850 -5.310) 6.926 16.659 ( 1.278 2.213 1.225) 2.834 16.778 ( 1.042 1.805 -1.885) 2.810 20.105 ( -1.040 -1.801 2.899) 3.567 20.152 ( -1.502 -2.602 1.521) 3.367 20.630 ( 2.835 4.911 -0.828) 5.730 20.824 ( -1.250 -2.165 -5.717) 6.239 26.545 ( -0.029 -0.050 0.084) 0.102 26.551 ( -0.034 -0.060 -0.057) 0.090 26.853 ( -0.110 -0.190 5.613) 5.617 26.862 ( -0.077 -0.134 6.155) 6.157 27.514 ( 1.888 3.269 -9.001) 9.761 27.667 ( -1.770 -3.065 -12.730) 13.213 28.339 ( 1.589 2.753 1.240) 3.412 28.422 ( 1.052 1.823 0.127) 2.109 28.677 ( 3.554 6.155 -1.948) 7.370 28.860 ( -1.070 -1.852 5.434) 5.840 28.990 ( -0.757 -1.312 -13.999) 14.081 29.374 ( 0.240 0.415 -8.471) 8.484 30.225 ( 0.275 0.476 10.983) 10.997 30.295 ( 1.431 2.479 13.726) 14.021 30.543 ( -5.029 -8.710 25.287) 27.213 30.918 ( 2.276 3.943 -7.081) 8.418 31.255 ( 4.962 8.595 -2.545) 10.246 31.948 ( -12.297 -21.300 -8.767) 26.111 ======================= Grid point 93 (20/30) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 1.095 -1.897 17.417) 17.554 1.775 ( 2.689 -4.657 0.500) 5.401 2.012 ( -1.145 1.984 -3.303) 4.020 2.077 ( 2.664 -4.614 -3.730) 6.504 2.337 ( -3.296 5.708 10.129) 12.085 2.434 ( 0.728 -1.261 5.941) 6.117 2.477 ( 0.052 -0.091 1.621) 1.624 2.610 ( 1.426 -2.470 7.174) 7.720 2.624 ( 2.880 -4.988 5.113) 7.702 2.870 ( -1.095 1.897 5.034) 5.490 2.952 ( 0.968 -1.676 -0.644) 2.040 3.193 ( 1.779 -3.081 -4.923) 6.074 3.455 ( -1.123 1.944 8.837) 9.118 3.929 ( -3.898 6.751 -1.312) 7.905 4.036 ( 0.464 -0.803 0.634) 1.123 4.072 ( 1.148 -1.989 -5.863) 6.297 4.213 ( -4.280 7.413 -0.759) 8.593 4.265 ( -2.813 4.872 -1.721) 5.883 4.323 ( -4.877 8.448 -0.221) 9.757 4.411 ( 0.734 -1.272 -2.764) 3.130 4.642 ( 1.795 -3.109 3.117) 4.754 4.643 ( 1.282 -2.221 0.123) 2.567 4.736 ( 0.474 -0.821 5.097) 5.185 4.828 ( -0.996 1.725 2.715) 3.368 4.944 ( 2.937 -5.087 -1.490) 6.060 5.177 ( -0.862 1.493 -6.166) 6.403 5.250 ( -0.945 1.636 -2.773) 3.356 5.281 ( 1.253 -2.169 -6.101) 6.595 5.525 ( -1.645 2.849 3.015) 4.463 5.550 ( 1.262 -2.185 5.923) 6.439 5.692 ( 0.227 -0.392 -0.306) 0.546 5.757 ( 3.679 -6.373 -3.919) 8.338 5.979 ( 0.973 -1.686 7.222) 7.479 6.294 ( -1.043 1.807 1.215) 2.415 6.311 ( 0.441 -0.765 3.998) 4.095 6.553 ( -0.172 0.298 -7.974) 7.982 6.737 ( -2.017 3.493 -4.440) 5.999 6.864 ( 4.049 -7.013 -6.163) 10.176 7.049 ( -1.299 2.250 2.347) 3.502 7.135 ( 2.328 -4.031 0.823) 4.727 7.213 ( -0.205 0.354 -3.063) 3.090 7.232 ( 0.624 -1.080 -3.994) 4.184 7.592 ( -1.601 2.773 6.049) 6.844 7.625 ( 0.005 -0.009 3.069) 3.069 7.802 ( 1.293 -2.240 7.886) 8.299 7.855 ( -0.970 1.679 -1.491) 2.446 7.887 ( 0.800 -1.386 -0.143) 1.606 8.461 ( -1.595 2.762 -6.168) 6.944 8.494 ( 0.908 -1.572 -5.847) 6.122 8.652 ( -1.885 3.264 -3.342) 5.038 8.716 ( 0.428 -0.741 4.172) 4.259 8.769 ( 2.437 -4.221 -12.040) 12.990 9.003 ( -2.988 5.175 -2.385) 6.435 9.010 ( -4.063 7.037 -2.029) 8.375 9.137 ( 1.280 -2.217 1.323) 2.882 9.146 ( 1.798 -3.115 0.701) 3.664 9.281 ( 0.927 -1.606 2.763) 3.327 9.351 ( 5.484 -9.499 1.032) 11.017 9.604 ( -0.014 0.025 22.181) 22.181 10.498 ( -3.852 6.671 -6.856) 10.312 10.615 ( -0.365 0.633 -4.631) 4.688 10.659 ( -0.012 0.022 -3.130) 3.130 10.864 ( -3.242 5.615 2.013) 6.789 10.882 ( -2.744 4.753 2.397) 5.989 11.102 ( -2.155 3.732 1.513) 4.567 11.207 ( -1.759 3.046 0.023) 3.517 11.227 ( -0.794 1.375 4.143) 4.437 11.511 ( 5.095 -8.825 -5.471) 11.566 11.596 ( 0.759 -1.315 -1.915) 2.443 11.635 ( 1.859 -3.220 -2.941) 4.741 12.955 ( -5.621 9.737 2.020) 11.423 13.142 ( 2.381 -4.125 3.080) 5.672 13.154 ( -0.885 1.533 -1.597) 2.385 13.309 ( -2.623 4.543 -2.678) 5.890 13.393 ( 0.647 -1.121 1.442) 1.938 13.546 ( 0.643 -1.114 7.260) 7.373 13.601 ( 2.340 -4.054 -0.651) 4.726 13.705 ( -2.639 4.571 -3.287) 6.218 13.708 ( 1.774 -3.073 -11.405) 11.944 13.915 ( 4.920 -8.522 -3.115) 10.322 14.927 ( 0.223 -0.385 12.826) 12.834 15.283 ( 0.064 -0.110 -1.447) 1.453 15.550 ( 0.028 -0.048 3.607) 3.608 15.985 ( -0.701 1.214 -5.666) 5.837 16.686 ( -0.594 1.029 1.377) 1.818 16.799 ( -0.454 0.786 -1.544) 1.791 20.088 ( -0.159 0.275 2.700) 2.719 20.119 ( 1.116 -1.932 1.831) 2.886 20.699 ( -1.951 3.380 -1.821) 4.307 20.785 ( 1.384 -2.398 -3.885) 4.771 26.545 ( 0.028 -0.049 0.078) 0.097 26.550 ( 0.016 -0.028 -0.057) 0.065 26.849 ( -0.281 0.487 5.830) 5.857 26.863 ( 0.458 -0.794 5.832) 5.903 27.567 ( -0.642 1.112 -10.052) 10.134 27.616 ( 0.945 -1.636 -10.934) 11.096 28.373 ( -2.213 3.832 1.394) 4.640 28.440 ( 0.250 -0.433 0.565) 0.755 28.759 ( -4.074 7.056 -4.503) 9.309 28.836 ( 0.348 -0.603 6.153) 6.192 28.961 ( 4.080 -7.067 -10.854) 13.580 29.376 ( 0.002 -0.004 -8.130) 8.130 30.230 ( -0.316 0.548 11.655) 11.672 30.344 ( -0.950 1.646 16.653) 16.761 30.430 ( 2.185 -3.784 19.990) 20.462 30.963 ( -2.101 3.639 -7.352) 8.468 31.433 ( -1.434 2.483 -6.099) 6.740 31.633 ( 4.736 -8.203 -7.505) 12.085 ======================= Grid point 146 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -0.000 0.000 25.194) 25.194 1.030 ( -0.000 0.000 25.194) 25.194 1.435 ( 0.000 0.000 -18.064) 18.064 1.435 ( -0.000 0.000 -18.064) 18.064 2.173 ( -0.000 0.000 48.838) 48.838 2.392 ( 0.000 0.000 4.547) 4.547 2.392 ( -0.000 0.000 4.547) 4.547 2.507 ( -0.000 0.000 -7.595) 7.595 2.507 ( 0.000 0.000 -7.595) 7.595 2.915 ( 0.000 0.000 -31.170) 31.170 3.567 ( -0.000 0.000 7.856) 7.856 3.567 ( -0.000 0.000 7.856) 7.856 3.714 ( 0.000 0.000 -6.944) 6.944 3.714 ( 0.000 0.000 -6.944) 6.944 3.728 ( 0.000 0.000 13.592) 13.592 3.993 ( -0.000 0.000 -14.303) 14.303 4.021 ( 0.000 0.000 19.538) 19.538 4.021 ( 0.000 0.000 19.538) 19.538 4.027 ( 0.000 -0.000 5.840) 5.840 4.154 ( 0.000 0.000 -7.622) 7.622 4.335 ( -0.000 0.000 -12.891) 12.891 4.335 ( 0.000 0.000 -12.891) 12.891 5.165 ( -0.000 0.000 3.185) 3.185 5.223 ( 0.000 -0.000 -2.785) 2.785 5.274 ( 0.000 0.000 3.657) 3.657 5.274 ( 0.000 0.000 3.657) 3.657 5.366 ( 0.000 0.000 -5.556) 5.556 5.366 ( 0.000 0.000 -5.556) 5.556 5.877 ( 0.000 0.000 4.457) 4.457 5.942 ( 0.000 -0.000 -3.014) 3.014 6.032 ( 0.000 0.000 -1.760) 1.760 6.046 ( 0.000 0.000 -2.283) 2.283 6.203 ( -0.000 0.000 11.488) 11.488 6.203 ( -0.000 0.000 11.488) 11.488 6.417 ( -0.000 -0.000 -10.750) 10.750 6.417 ( 0.000 -0.000 -10.750) 10.750 6.811 ( 0.000 -0.000 10.521) 10.521 7.020 ( 0.000 0.000 -11.447) 11.447 7.326 ( -0.000 0.000 6.657) 6.657 7.326 ( 0.000 0.000 6.657) 6.657 7.445 ( 0.000 0.000 -6.020) 6.020 7.445 ( -0.000 0.000 -6.020) 6.020 7.563 ( 0.000 -0.000 6.084) 6.084 7.701 ( 0.000 -0.000 -9.019) 9.019 8.514 ( 0.000 0.000 1.649) 1.649 8.514 ( 0.000 0.000 1.649) 1.649 8.564 ( -0.000 0.000 -3.403) 3.403 8.564 ( 0.000 0.000 -3.403) 3.403 8.618 ( 0.000 0.000 2.715) 2.715 8.618 ( 0.000 0.000 2.715) 2.715 8.678 ( 0.000 0.000 -3.335) 3.335 8.678 ( 0.000 0.000 -3.335) 3.335 8.798 ( 0.000 0.000 12.350) 12.350 8.837 ( -0.000 0.000 2.400) 2.400 8.837 ( -0.000 0.000 2.400) 2.400 8.887 ( 0.000 -0.000 -3.145) 3.145 8.887 ( 0.000 0.000 -3.145) 3.145 8.954 ( 0.000 -0.000 -4.396) 4.396 9.710 ( 0.000 0.000 2.767) 2.767 9.777 ( 0.000 0.000 -4.170) 4.170 10.092 ( 0.000 0.000 1.078) 1.078 10.123 ( 0.000 0.000 -2.151) 2.151 10.619 ( -0.000 0.000 2.999) 2.999 10.619 ( 0.000 0.000 2.999) 2.999 10.666 ( -0.000 0.000 -1.701) 1.701 10.666 ( -0.000 0.000 -1.701) 1.701 11.352 ( 0.000 -0.000 3.809) 3.809 11.352 ( 0.000 0.000 3.809) 3.809 11.423 ( -0.000 0.000 -3.675) 3.675 11.423 ( 0.000 -0.000 -3.675) 3.675 12.638 ( 0.000 -0.000 4.268) 4.268 12.638 ( 0.000 0.000 4.268) 4.268 12.755 ( 0.000 0.000 -8.599) 8.599 12.755 ( -0.000 0.000 -8.599) 8.599 13.181 ( 0.000 0.000 0.722) 0.722 13.195 ( 0.000 0.000 -0.734) 0.734 13.986 ( -0.000 0.000 18.581) 18.581 13.986 ( -0.000 0.000 18.581) 18.581 14.294 ( -0.000 0.000 -14.468) 14.468 14.294 ( 0.000 0.000 -14.468) 14.468 15.331 ( 0.000 0.000 0.240) 0.240 15.335 ( 0.000 0.000 -0.233) 0.233 15.602 ( 0.000 -0.000 1.698) 1.698 15.633 ( 0.000 -0.000 -1.608) 1.608 16.726 ( 0.000 -0.000 0.941) 0.941 16.744 ( 0.000 -0.000 -0.933) 0.933 20.281 ( 0.000 0.000 1.695) 1.695 20.281 ( 0.000 0.000 1.695) 1.695 20.313 ( 0.000 0.000 -1.652) 1.652 20.313 ( -0.000 0.000 -1.652) 1.652 26.551 ( 0.000 0.000 0.096) 0.096 26.553 ( -0.000 0.000 -0.100) 0.100 26.987 ( 0.000 0.000 9.326) 9.326 26.987 ( -0.000 0.000 9.326) 9.326 27.170 ( -0.000 0.000 -9.918) 9.918 27.170 ( -0.000 0.000 -9.918) 9.918 28.262 ( -0.000 0.000 1.567) 1.567 28.262 ( -0.000 0.000 1.567) 1.567 28.297 ( 0.000 -0.000 -2.079) 2.079 28.297 ( -0.000 0.000 -2.079) 2.079 28.979 ( -0.000 0.000 3.937) 3.937 29.054 ( 0.000 0.000 -4.011) 4.011 30.386 ( 0.000 0.000 10.916) 10.916 30.386 ( 0.000 0.000 10.916) 10.916 30.582 ( -0.000 0.000 -9.707) 9.707 30.582 ( -0.000 0.000 -9.707) 9.707 33.496 ( 0.000 -0.000 1.428) 1.428 33.522 ( -0.000 0.000 -1.384) 1.384 ======================= Grid point 147 (22/30) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 8.604 4.967 20.341) 22.638 1.268 ( 16.245 9.379 18.685) 26.477 1.461 ( 2.182 1.260 -14.110) 14.333 1.595 ( 11.351 6.553 -15.412) 20.232 2.144 ( -0.041 -0.024 23.981) 23.981 2.416 ( -4.164 -2.404 -8.341) 9.628 2.461 ( 4.504 2.600 1.779) 5.496 2.570 ( 4.491 2.593 -6.936) 8.660 2.596 ( 14.294 8.252 19.883) 25.841 3.026 ( 6.840 3.949 -19.166) 20.729 3.483 ( -6.858 -3.959 8.001) 11.257 3.519 ( -3.787 -2.187 3.819) 5.806 3.575 ( -7.574 -4.373 7.373) 11.439 3.675 ( -2.044 -1.180 -5.744) 6.209 3.769 ( 2.475 1.429 1.166) 3.087 3.925 ( -4.466 -2.578 -11.338) 12.456 4.051 ( 2.167 1.251 10.576) 10.868 4.097 ( 3.507 2.025 11.511) 12.202 4.143 ( 8.306 4.795 12.469) 15.731 4.204 ( 2.760 1.593 -4.726) 5.700 4.382 ( 2.521 1.456 -12.382) 12.720 4.399 ( 2.867 1.655 -11.990) 12.439 5.081 ( -5.134 -2.964 1.721) 6.173 5.110 ( -4.415 -2.549 -0.961) 5.188 5.232 ( -3.869 -2.234 4.442) 6.301 5.297 ( -3.905 -2.255 0.487) 4.536 5.352 ( 2.296 1.326 3.917) 4.729 5.406 ( 0.348 0.201 -0.482) 0.627 5.780 ( -13.625 -7.866 -2.725) 15.967 5.813 ( -5.268 -3.041 5.709) 8.342 5.855 ( -9.776 -5.644 -9.833) 14.971 5.925 ( -4.323 -2.496 -6.159) 7.928 6.247 ( 2.422 1.398 9.824) 10.214 6.284 ( 4.719 2.724 10.547) 11.871 6.429 ( 0.238 0.138 -9.210) 9.214 6.476 ( 2.481 1.433 -8.791) 9.247 6.804 ( 1.016 0.586 6.399) 6.506 6.959 ( -3.536 -2.041 -9.553) 10.389 7.237 ( -7.544 -4.356 7.719) 11.639 7.373 ( 1.201 0.694 3.778) 4.025 7.393 ( -4.645 -2.682 -7.190) 8.970 7.448 ( -0.572 -0.330 -1.435) 1.579 7.607 ( 3.429 1.980 1.817) 4.357 7.679 ( -0.089 -0.051 -4.917) 4.918 7.976 ( -20.060 -11.582 8.932) 24.826 8.081 ( -17.855 -10.309 -3.362) 20.890 8.505 ( -1.382 -0.798 1.742) 2.362 8.545 ( -3.201 -1.848 -1.921) 4.166 8.549 ( -4.015 -2.318 1.044) 4.753 8.584 ( -3.528 -2.037 -2.236) 4.647 8.623 ( -0.680 -0.393 1.376) 1.584 8.659 ( 0.067 0.038 -2.417) 2.418 8.836 ( 2.118 1.223 0.410) 2.480 8.849 ( 1.836 1.060 -1.030) 2.357 8.929 ( 5.698 3.290 1.199) 6.687 8.959 ( 5.384 3.109 -1.887) 6.497 9.338 ( 21.628 12.487 18.711) 31.205 9.645 ( 0.450 0.260 -1.114) 1.230 9.685 ( -2.932 -1.693 -3.436) 4.824 9.704 ( 19.149 11.055 -14.059) 26.202 10.060 ( 0.561 0.324 1.937) 2.043 10.130 ( 3.123 1.803 -4.373) 5.668 10.607 ( -0.911 -0.526 3.801) 3.944 10.655 ( 1.692 0.977 -0.040) 1.954 10.693 ( 2.600 1.501 -0.053) 3.003 10.711 ( 3.362 1.941 -1.000) 4.009 11.381 ( 1.267 0.732 1.798) 2.318 11.415 ( 2.106 1.216 -1.156) 2.693 11.506 ( 5.819 3.359 1.042) 6.799 11.544 ( 8.192 4.729 -2.079) 9.685 12.684 ( 2.581 1.490 2.613) 3.963 12.755 ( 3.399 1.963 -4.846) 6.236 12.832 ( 7.018 4.052 -2.488) 8.478 12.899 ( 12.071 6.969 -8.624) 16.390 13.208 ( 2.774 1.601 1.486) 3.531 13.241 ( 5.075 2.930 -2.135) 6.237 13.954 ( -2.571 -1.484 12.993) 13.328 13.970 ( -1.205 -0.696 17.421) 17.476 14.180 ( -8.568 -4.947 -10.632) 14.524 14.262 ( -2.559 -1.477 -13.706) 14.021 15.345 ( 0.346 0.200 4.679) 4.696 15.417 ( 5.021 2.899 -3.425) 6.734 15.567 ( -2.068 -1.194 1.679) 2.919 15.599 ( -2.110 -1.218 -1.753) 3.002 16.680 ( -3.020 -1.743 0.779) 3.573 16.697 ( -2.696 -1.557 -1.101) 3.303 20.279 ( -0.597 -0.345 1.540) 1.687 20.289 ( -0.604 -0.349 1.206) 1.393 20.357 ( 4.276 2.469 1.155) 5.071 20.442 ( 8.466 4.888 -7.985) 12.622 26.551 ( -0.050 -0.029 0.103) 0.118 26.553 ( -0.041 -0.024 -0.104) 0.115 26.992 ( 0.177 0.102 9.295) 9.297 27.009 ( 1.394 0.805 10.617) 10.738 27.184 ( 1.309 0.756 -9.947) 10.061 27.259 ( 5.658 3.266 -15.870) 17.162 28.271 ( 0.272 0.157 1.110) 1.153 28.295 ( 0.770 0.444 -1.142) 1.447 28.344 ( 5.467 3.156 1.623) 6.518 28.397 ( 8.216 4.743 -4.104) 10.337 28.990 ( 0.848 0.490 4.704) 4.805 29.083 ( 2.271 1.311 -5.154) 5.783 30.393 ( 0.528 0.305 11.247) 11.264 30.405 ( 1.579 0.912 11.584) 11.726 30.594 ( 0.971 0.561 -9.952) 10.015 30.611 ( 2.505 1.446 -10.196) 10.598 32.969 ( -36.447 -21.042 21.980) 47.479 33.225 ( -22.880 -13.210 -8.437) 27.734 ======================= Grid point 148 (23/30) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 14.927 8.618 9.994) 19.924 1.543 ( 4.890 2.823 -0.853) 5.711 1.669 ( 16.671 9.625 9.353) 21.402 1.875 ( 11.506 6.643 -11.184) 17.367 2.168 ( 0.937 0.541 9.061) 9.125 2.336 ( -2.175 -1.256 -8.770) 9.123 2.604 ( 6.183 3.570 1.244) 7.247 2.675 ( 4.246 2.452 -4.773) 6.843 2.952 ( 7.620 4.400 16.589) 18.778 3.121 ( 2.185 1.262 1.646) 3.013 3.342 ( -3.953 -2.282 10.889) 11.807 3.408 ( -4.417 -2.550 2.905) 5.870 3.451 ( -0.616 -0.356 -0.608) 0.936 3.581 ( -6.038 -3.486 -11.231) 13.219 3.839 ( 2.779 1.605 4.537) 5.557 3.881 ( 1.558 0.899 -2.536) 3.109 4.097 ( 1.148 0.663 5.606) 5.761 4.140 ( 0.265 0.153 4.188) 4.199 4.201 ( -3.133 -1.809 0.116) 3.620 4.312 ( 2.178 1.257 1.914) 3.160 4.386 ( -0.348 -0.201 -9.329) 9.337 4.434 ( 1.466 0.847 -8.877) 9.037 4.989 ( -1.475 -0.851 9.879) 10.024 5.065 ( -1.221 -0.705 1.167) 1.830 5.119 ( -3.939 -2.274 3.912) 5.999 5.200 ( -1.806 -1.043 2.986) 3.642 5.276 ( -7.482 -4.320 5.311) 10.141 5.443 ( 2.187 1.263 -3.779) 4.545 5.537 ( -5.509 -3.180 -2.808) 6.953 5.680 ( -2.704 -1.561 -1.593) 3.505 5.709 ( -5.081 -2.933 -6.777) 8.964 5.833 ( -3.287 -1.898 -9.904) 10.607 6.295 ( 1.229 0.710 7.166) 7.306 6.347 ( -0.226 -0.131 5.666) 5.672 6.422 ( -0.910 -0.525 -2.660) 2.860 6.472 ( -2.171 -1.253 -4.161) 4.858 6.894 ( 4.794 2.768 -1.223) 5.669 6.916 ( 0.351 0.203 -3.707) 3.729 7.027 ( -8.241 -4.758 5.513) 10.998 7.181 ( -9.538 -5.507 -10.226) 15.029 7.380 ( -1.758 -1.015 2.387) 3.134 7.412 ( -2.728 -1.575 -0.595) 3.206 7.602 ( -4.591 -2.650 7.307) 9.027 7.698 ( -1.487 -0.859 -2.801) 3.286 7.791 ( 0.514 0.297 1.090) 1.241 7.812 ( -2.268 -1.309 -2.343) 3.514 8.356 ( -8.478 -4.895 5.068) 11.023 8.428 ( -5.384 -3.109 -2.165) 6.583 8.523 ( -0.192 -0.111 -1.128) 1.150 8.546 ( -0.497 -0.287 -3.063) 3.116 8.638 ( 1.480 0.854 0.382) 1.751 8.670 ( 0.837 0.483 -3.179) 3.323 8.859 ( -0.758 -0.438 0.651) 1.091 8.877 ( 0.706 0.408 -1.270) 1.509 9.069 ( 5.697 3.289 1.252) 6.697 9.089 ( 4.605 2.659 -0.794) 5.376 9.527 ( -2.189 -1.264 6.050) 6.556 9.612 ( 1.248 0.721 -3.683) 3.955 9.733 ( 8.400 4.850 15.757) 18.504 10.031 ( 4.718 2.724 -14.445) 15.439 10.223 ( 10.415 6.013 5.031) 13.036 10.317 ( 11.153 6.439 -4.665) 13.697 10.611 ( 1.278 0.738 3.393) 3.700 10.690 ( 1.850 1.068 -3.466) 4.071 10.761 ( 3.094 1.786 2.035) 4.111 10.805 ( 4.477 2.585 -3.185) 6.072 11.411 ( 1.231 0.711 3.516) 3.793 11.487 ( 3.987 2.302 -4.394) 6.364 11.605 ( 2.592 1.496 2.783) 4.087 11.672 ( 1.904 1.099 -3.489) 4.124 12.734 ( 1.410 0.814 1.718) 2.367 12.807 ( 1.132 0.654 -5.875) 6.019 13.005 ( 6.453 3.725 3.284) 8.143 13.094 ( 5.726 3.306 -5.672) 8.712 13.338 ( 7.621 4.400 4.940) 10.092 13.439 ( 8.455 4.882 -4.660) 10.818 13.869 ( -4.588 -2.649 0.853) 5.366 13.915 ( -6.671 -3.851 5.180) 9.282 13.959 ( -5.980 -3.453 4.836) 8.430 14.182 ( -4.015 -2.318 -11.441) 12.345 15.297 ( -4.386 -2.532 9.027) 10.351 15.401 ( -5.073 -2.929 -2.583) 6.402 15.586 ( 1.222 0.706 0.796) 1.620 15.634 ( 6.170 3.562 -4.266) 8.304 16.632 ( -0.464 -0.268 1.319) 1.424 16.666 ( 0.352 0.203 -2.460) 2.494 20.252 ( -1.974 -1.140 1.574) 2.771 20.254 ( -1.912 -1.104 1.244) 2.534 20.477 ( 5.131 2.962 3.667) 6.968 20.611 ( 5.164 2.981 -10.778) 12.317 26.549 ( -0.047 -0.027 0.110) 0.123 26.552 ( -0.052 -0.030 -0.107) 0.123 26.993 ( -0.075 -0.043 9.360) 9.360 27.031 ( 0.316 0.182 9.838) 9.845 27.236 ( 2.949 1.703 -8.512) 9.168 27.366 ( 2.908 1.679 -18.459) 18.762 28.277 ( 0.257 0.148 1.316) 1.349 28.307 ( 0.301 0.174 -1.791) 1.825 28.507 ( 7.387 4.265 4.465) 9.628 28.623 ( 9.494 5.481 -8.736) 14.018 29.010 ( 0.602 0.348 6.617) 6.654 29.145 ( 2.537 1.465 -7.771) 8.305 30.408 ( 0.685 0.395 12.015) 12.041 30.464 ( 3.550 2.050 13.524) 14.132 30.623 ( 1.337 0.772 -10.475) 10.588 30.702 ( 5.140 2.967 -11.300) 12.763 32.111 ( -32.292 -18.644 34.786) 50.994 32.579 ( -28.920 -16.697 -17.577) 37.738 ======================= Grid point 149 (24/30) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 5.319 3.071 10.525) 12.186 1.780 ( 13.795 7.964 -0.540) 15.938 2.043 ( 13.643 7.877 4.979) 16.521 2.110 ( 5.801 3.349 -4.378) 8.002 2.184 ( 2.985 1.723 3.695) 5.053 2.299 ( -0.844 -0.487 -7.256) 7.321 2.702 ( 0.487 0.281 2.055) 2.130 2.754 ( 1.799 1.039 -1.989) 2.876 2.876 ( -3.816 -2.203 19.560) 20.050 3.092 ( -5.155 -2.976 -2.071) 6.302 3.190 ( -8.474 -4.893 4.234) 10.662 3.332 ( -7.058 -4.075 -9.726) 12.689 3.436 ( -1.314 -0.759 11.597) 11.696 3.625 ( 7.248 4.185 -8.550) 11.964 3.886 ( 1.239 0.715 5.887) 6.058 3.940 ( 1.140 0.658 1.103) 1.717 4.080 ( -2.945 -1.701 -2.410) 4.169 4.089 ( -3.838 -2.216 -2.790) 5.237 4.153 ( 2.192 1.265 6.119) 6.621 4.286 ( 0.634 0.366 -5.919) 5.964 4.477 ( 5.762 3.327 0.680) 6.688 4.533 ( 8.845 5.107 -5.124) 11.427 4.929 ( -4.954 -2.860 10.446) 11.909 5.056 ( -4.571 -2.639 0.067) 5.279 5.090 ( -2.062 -1.191 1.797) 2.984 5.136 ( 3.683 2.126 -0.127) 4.254 5.207 ( 0.190 0.110 3.454) 3.461 5.361 ( -5.630 -3.251 -10.505) 12.354 5.570 ( 3.886 2.244 2.876) 5.330 5.607 ( -2.363 -1.364 1.100) 2.942 5.665 ( 0.496 0.286 -1.070) 1.214 5.778 ( -1.482 -0.856 -9.661) 9.812 6.237 ( -5.872 -3.390 6.920) 9.688 6.335 ( -1.160 -0.670 5.628) 5.785 6.368 ( -2.208 -1.275 -5.612) 6.164 6.425 ( -1.419 -0.819 -3.456) 3.825 6.804 ( -6.554 -3.784 4.823) 8.974 6.941 ( -2.461 -1.421 -8.264) 8.739 6.994 ( 3.423 1.976 3.601) 5.347 7.104 ( 3.152 1.820 -7.260) 8.121 7.317 ( -2.966 -1.712 0.903) 3.542 7.326 ( -3.714 -2.144 0.258) 4.296 7.527 ( -1.686 -0.973 5.038) 5.401 7.605 ( -3.300 -1.905 -3.195) 4.973 7.827 ( 1.706 0.985 1.718) 2.613 7.851 ( 1.469 0.848 -0.709) 1.839 8.171 ( -6.207 -3.583 8.509) 11.125 8.312 ( -3.878 -2.239 -5.377) 6.997 8.512 ( -0.831 -0.480 -2.155) 2.358 8.531 ( -0.940 -0.543 -4.317) 4.451 8.690 ( 3.006 1.736 -0.361) 3.490 8.708 ( 2.586 1.493 -2.193) 3.705 8.832 ( -1.471 -0.849 1.283) 2.129 8.860 ( -2.047 -1.182 -1.754) 2.944 9.154 ( 1.153 0.665 1.050) 1.695 9.175 ( 2.813 1.624 -1.074) 3.421 9.547 ( 3.601 2.079 7.754) 8.798 9.682 ( 3.144 1.815 -6.396) 7.355 9.865 ( 3.370 1.946 16.220) 16.681 10.101 ( 1.729 0.998 -7.763) 8.015 10.395 ( 4.696 2.711 4.993) 7.371 10.511 ( 2.315 1.337 -6.518) 7.045 10.663 ( 4.054 2.340 2.834) 5.472 10.734 ( 1.212 0.700 -2.703) 3.044 10.868 ( 5.261 3.037 1.458) 6.247 10.937 ( 6.836 3.947 -7.022) 10.565 11.421 ( -0.929 -0.536 8.240) 8.310 11.568 ( 1.661 0.959 -6.346) 6.629 11.648 ( 0.563 0.325 -1.254) 1.413 11.657 ( -0.908 -0.524 -1.706) 2.002 12.744 ( -0.325 -0.188 2.075) 2.109 12.815 ( -0.089 -0.051 -5.705) 5.706 13.169 ( 7.917 4.571 4.228) 10.073 13.249 ( 7.407 4.276 -3.985) 9.435 13.489 ( 3.262 1.883 6.465) 7.482 13.562 ( 2.419 1.396 -0.057) 2.794 13.682 ( -9.279 -5.357 -0.399) 10.722 13.744 ( -5.809 -3.354 -8.563) 10.877 13.897 ( -1.912 -1.104 11.319) 11.532 14.085 ( -3.736 -2.157 -8.678) 9.691 15.188 ( -3.823 -2.207 8.611) 9.677 15.288 ( -3.618 -2.089 -2.964) 5.122 15.624 ( 1.441 0.832 5.665) 5.904 15.757 ( 3.645 2.104 -7.762) 8.830 16.654 ( 1.715 0.990 2.031) 2.837 16.699 ( 1.847 1.067 -2.811) 3.529 20.192 ( -2.357 -1.361 2.666) 3.810 20.211 ( -1.661 -0.959 0.486) 1.979 20.581 ( 3.398 1.962 3.129) 5.019 20.690 ( 1.805 1.042 -8.315) 8.572 26.549 ( -0.020 -0.011 0.094) 0.096 26.550 ( -0.036 -0.021 -0.092) 0.101 26.990 ( -0.163 -0.094 9.288) 9.290 27.030 ( -0.219 -0.126 7.829) 7.833 27.309 ( 2.840 1.640 -8.304) 8.928 27.403 ( 0.452 0.261 -15.637) 15.646 28.282 ( 0.128 0.074 1.395) 1.402 28.311 ( 0.067 0.038 -1.682) 1.683 28.662 ( 5.141 2.968 5.768) 8.277 28.808 ( 5.678 3.278 -10.474) 12.357 29.013 ( -0.320 -0.185 8.667) 8.675 29.189 ( 1.010 0.583 -9.948) 10.016 30.422 ( 0.447 0.258 12.757) 12.768 30.575 ( 5.606 3.237 15.801) 17.076 30.652 ( 0.984 0.568 -10.168) 10.231 30.839 ( 5.252 3.032 -9.231) 11.045 31.517 ( -16.513 -9.534 26.387) 32.556 31.948 ( -22.934 -13.241 -18.842) 32.501 ======================= Grid point 150 (25/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 0.000 0.000 14.754) 14.754 1.973 ( 0.000 0.000 -9.963) 9.963 2.111 ( 0.000 0.000 7.072) 7.072 2.236 ( 0.000 0.000 -4.732) 4.732 2.297 ( 0.000 0.000 0.185) 0.185 2.298 ( -0.000 -0.000 1.457) 1.457 2.663 ( 0.000 0.000 9.476) 9.476 2.776 ( 0.000 0.000 -4.884) 4.884 2.845 ( 0.000 0.000 16.137) 16.137 3.021 ( 0.000 0.000 8.161) 8.161 3.039 ( 0.000 0.000 -2.196) 2.196 3.240 ( 0.000 0.000 -12.834) 12.834 3.411 ( 0.000 0.000 13.679) 13.679 3.690 ( 0.000 0.000 -15.335) 15.335 3.909 ( 0.000 0.000 2.185) 2.185 3.920 ( -0.000 -0.000 5.301) 5.301 4.030 ( 0.000 0.000 -4.497) 4.497 4.052 ( 0.000 0.000 -5.848) 5.848 4.206 ( 0.000 0.000 4.740) 4.740 4.300 ( 0.000 0.000 -3.057) 3.057 4.689 ( -0.000 -0.000 3.184) 3.184 4.713 ( 0.000 0.000 3.398) 3.398 4.798 ( 0.000 0.000 2.088) 2.088 4.866 ( -0.000 -0.000 -3.073) 3.073 5.075 ( 0.000 0.000 5.343) 5.343 5.222 ( 0.000 0.000 2.296) 2.296 5.241 ( 0.000 0.000 -11.068) 11.068 5.255 ( 0.000 0.000 -0.506) 0.506 5.560 ( 0.000 0.000 6.904) 6.904 5.647 ( 0.000 0.000 3.032) 3.032 5.684 ( 0.000 0.000 -4.845) 4.845 5.761 ( 0.000 0.000 -8.106) 8.106 6.135 ( 0.000 0.000 9.538) 9.538 6.290 ( 0.000 0.000 0.952) 0.952 6.358 ( 0.000 0.000 -7.229) 7.229 6.407 ( 0.000 0.000 -3.435) 3.435 6.721 ( 0.000 0.000 8.899) 8.899 6.912 ( 0.000 0.000 -10.192) 10.192 7.045 ( 0.000 0.000 4.906) 4.906 7.160 ( 0.000 0.000 -6.634) 6.634 7.273 ( 0.000 0.000 0.984) 0.984 7.274 ( 0.000 0.000 0.243) 0.243 7.508 ( 0.000 0.000 3.720) 3.720 7.565 ( 0.000 0.000 -2.417) 2.417 7.847 ( 0.000 0.000 1.778) 1.778 7.865 ( 0.000 0.000 0.454) 0.454 8.095 ( 0.000 0.000 9.351) 9.351 8.263 ( 0.000 0.000 -6.954) 6.954 8.498 ( 0.000 0.000 -2.545) 2.545 8.515 ( 0.000 0.000 -4.993) 4.993 8.761 ( 0.000 0.000 0.693) 0.693 8.771 ( 0.000 0.000 -0.792) 0.792 8.794 ( 0.000 0.000 -0.974) 0.974 8.796 ( -0.000 -0.000 -1.838) 1.838 9.164 ( 0.000 0.000 2.332) 2.332 9.206 ( 0.000 0.000 -2.036) 2.036 9.614 ( 0.000 0.000 6.390) 6.390 9.718 ( 0.000 0.000 -4.538) 4.538 9.904 ( 0.000 0.000 17.241) 17.241 10.121 ( 0.000 0.000 -5.496) 5.496 10.468 ( 0.000 0.000 0.707) 0.707 10.495 ( -0.000 -0.000 -3.687) 3.687 10.732 ( -0.000 -0.000 -0.869) 0.869 10.743 ( 0.000 0.000 -2.957) 2.957 10.950 ( 0.000 0.000 2.981) 2.981 11.047 ( 0.000 0.000 -8.178) 8.178 11.391 ( 0.000 0.000 10.283) 10.283 11.554 ( 0.000 0.000 -6.875) 6.875 11.646 ( 0.000 0.000 0.047) 0.047 11.673 ( 0.000 0.000 -3.242) 3.242 12.737 ( 0.000 0.000 2.399) 2.399 12.813 ( 0.000 0.000 -6.009) 6.009 13.343 ( 0.000 0.000 4.653) 4.653 13.365 ( 0.000 0.000 2.418) 2.418 13.459 ( -0.000 -0.000 2.900) 2.900 13.528 ( 0.000 0.000 -3.375) 3.375 13.632 ( -0.000 -0.000 -4.518) 4.518 13.637 ( 0.000 0.000 -3.749) 3.749 13.870 ( 0.000 0.000 10.075) 10.075 14.034 ( 0.000 0.000 -7.311) 7.311 15.140 ( 0.000 0.000 8.529) 8.529 15.244 ( 0.000 0.000 -3.406) 3.406 15.642 ( 0.000 0.000 7.328) 7.328 15.800 ( 0.000 0.000 -8.820) 8.820 16.680 ( 0.000 0.000 2.203) 2.203 16.725 ( 0.000 0.000 -2.633) 2.633 20.161 ( 0.000 0.000 3.150) 3.150 20.189 ( 0.000 0.000 0.091) 0.091 20.624 ( 0.000 0.000 2.233) 2.233 20.709 ( 0.000 0.000 -6.600) 6.600 26.548 ( 0.000 0.000 0.080) 0.080 26.550 ( 0.000 0.000 -0.081) 0.081 26.987 ( 0.000 0.000 9.202) 9.202 27.027 ( 0.000 0.000 7.114) 7.114 27.350 ( 0.000 0.000 -9.684) 9.684 27.402 ( 0.000 0.000 -12.999) 12.999 28.283 ( 0.000 0.000 1.390) 1.390 28.311 ( 0.000 0.000 -1.606) 1.606 28.728 ( 0.000 0.000 5.876) 5.876 28.878 ( 0.000 0.000 -10.519) 10.519 29.005 ( 0.000 0.000 9.577) 9.577 29.198 ( 0.000 0.000 -10.692) 10.692 30.428 ( 0.000 0.000 13.062) 13.062 30.658 ( 0.000 0.000 -11.073) 11.073 30.685 ( 0.000 0.000 18.887) 18.887 30.878 ( -0.000 -0.000 4.180) 4.180 31.376 ( -0.000 -0.000 4.166) 4.166 31.604 ( 0.000 0.000 -14.642) 14.642 ======================= Grid point 156 (26/30) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 6.006 10.402 12.461) 17.308 1.448 ( 2.196 3.804 -1.328) 4.588 1.616 ( 8.701 15.070 7.323) 18.880 1.809 ( 6.973 12.078 -10.447) 17.425 2.200 ( 2.812 4.871 9.203) 10.785 2.357 ( -0.933 -1.616 -8.426) 8.630 2.535 ( 2.433 4.213 4.399) 6.559 2.645 ( 2.420 4.191 -5.203) 7.106 2.889 ( 9.637 16.691 16.272) 25.224 3.106 ( 0.462 0.800 -2.682) 2.837 3.350 ( -5.395 -9.344 12.064) 16.185 3.430 ( -0.450 -0.779 0.404) 0.986 3.478 ( -2.884 -4.996 1.757) 6.031 3.622 ( -3.809 -6.597 -8.864) 11.688 3.815 ( 2.413 4.179 2.225) 5.314 3.872 ( 0.362 0.627 -6.224) 6.266 4.088 ( 0.376 0.651 7.991) 8.026 4.196 ( 1.875 3.248 5.079) 6.314 4.200 ( -0.994 -1.722 -0.204) 1.999 4.245 ( 2.910 5.040 2.777) 6.448 4.399 ( 1.095 1.897 -6.776) 7.121 4.478 ( 1.884 3.263 -9.132) 9.879 4.980 ( -3.745 -6.486 2.275) 7.827 5.007 ( -2.726 -4.722 -0.331) 5.463 5.200 ( -0.971 -1.682 8.238) 8.464 5.209 ( -4.028 -6.976 8.347) 11.600 5.366 ( -1.913 -3.314 0.147) 3.830 5.383 ( 1.221 2.114 3.273) 4.083 5.588 ( -4.369 -7.567 -6.344) 10.798 5.686 ( -3.157 -5.468 -1.857) 6.581 5.755 ( -2.757 -4.775 -8.052) 9.759 5.851 ( -2.406 -4.167 -8.523) 9.787 6.300 ( 1.358 2.352 7.041) 7.546 6.310 ( 0.037 0.063 6.476) 6.477 6.458 ( 0.429 0.744 -3.492) 3.596 6.477 ( -0.739 -1.280 -4.631) 4.861 6.853 ( 2.597 4.497 0.538) 5.221 6.917 ( -0.525 -0.910 -5.697) 5.793 7.086 ( -5.245 -9.085 5.769) 11.972 7.235 ( -6.164 -10.676 -9.518) 15.574 7.393 ( -0.555 -0.962 2.456) 2.695 7.423 ( -1.483 -2.569 0.123) 2.969 7.644 ( -0.292 -0.505 4.989) 5.023 7.710 ( 1.395 2.416 -2.085) 3.483 7.776 ( -1.911 -3.311 3.455) 5.153 7.847 ( -5.193 -8.995 -3.674) 11.017 8.408 ( -4.728 -8.190 3.954) 10.250 8.461 ( -2.911 -5.043 -2.144) 6.205 8.504 ( -0.771 -1.335 0.809) 1.741 8.573 ( -0.857 -1.485 -5.003) 5.289 8.643 ( 1.267 2.194 -1.133) 2.775 8.644 ( 1.155 2.000 -0.252) 2.323 8.882 ( 0.549 0.951 1.093) 1.549 8.908 ( 1.213 2.100 -1.557) 2.882 8.998 ( 2.242 3.884 2.222) 5.005 9.039 ( 2.684 4.649 -2.090) 5.761 9.523 ( -1.060 -1.837 7.501) 7.795 9.588 ( -1.217 -2.107 -1.643) 2.936 9.694 ( 5.044 8.737 12.816) 16.310 9.994 ( 4.292 7.434 -16.039) 18.191 10.166 ( 6.951 12.040 3.663) 14.377 10.249 ( 5.995 10.384 -4.498) 12.806 10.591 ( -0.069 -0.119 1.784) 1.789 10.622 ( -0.249 -0.431 -1.049) 1.161 10.801 ( 3.588 6.214 1.699) 7.374 10.822 ( 3.879 6.718 -0.375) 7.767 11.392 ( 0.257 0.446 0.855) 0.998 11.436 ( 0.926 1.605 -3.355) 3.833 11.620 ( 2.367 4.099 0.717) 4.787 11.636 ( 2.287 3.961 -0.722) 4.631 12.781 ( 1.636 2.833 -1.911) 3.789 12.781 ( 3.192 5.529 -0.638) 6.416 12.944 ( 2.521 4.366 0.837) 5.111 13.025 ( 2.102 3.641 -6.534) 7.770 13.297 ( 4.157 7.200 3.868) 9.169 13.386 ( 5.653 9.792 -5.258) 12.469 13.904 ( -2.064 -3.575 4.090) 5.811 13.932 ( -1.845 -3.195 14.379) 14.845 14.018 ( -5.526 -9.572 -4.747) 12.029 14.199 ( -2.596 -4.496 -12.247) 13.302 15.322 ( -1.868 -3.235 8.707) 9.474 15.430 ( -2.282 -3.953 -2.971) 5.446 15.581 ( 0.253 0.438 -0.537) 0.737 15.597 ( 3.361 5.821 -2.579) 7.199 16.638 ( -0.802 -1.389 1.097) 1.944 16.667 ( -0.294 -0.508 -2.127) 2.207 20.263 ( -1.120 -1.940 1.721) 2.825 20.265 ( -0.763 -1.321 1.078) 1.867 20.444 ( 3.038 5.261 3.266) 6.898 20.574 ( 3.641 6.306 -10.846) 13.064 26.550 ( -0.036 -0.062 0.115) 0.135 26.552 ( -0.032 -0.056 -0.110) 0.127 26.996 ( 0.051 0.089 9.010) 9.011 27.025 ( 0.287 0.497 10.758) 10.774 27.217 ( 1.418 2.457 -8.911) 9.351 27.344 ( 2.154 3.730 -18.626) 19.117 28.285 ( 0.605 1.048 1.309) 1.782 28.314 ( 0.805 1.395 -1.599) 2.270 28.456 ( 3.993 6.916 3.254) 8.623 28.549 ( 5.191 8.991 -7.352) 12.721 29.005 ( 0.447 0.774 6.052) 6.118 29.129 ( 1.575 2.727 -7.059) 7.729 30.408 ( 0.618 1.071 11.914) 11.978 30.439 ( 1.444 2.501 12.717) 13.040 30.622 ( 1.136 1.967 -10.428) 10.672 30.664 ( 2.185 3.784 -10.881) 11.726 32.325 ( -20.398 -35.330 33.825) 52.994 32.763 ( -16.665 -28.864 -15.796) 36.883 ======================= Grid point 157 (27/30) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 8.733 3.604 3.056) 9.930 1.584 ( 12.548 1.397 2.333) 12.839 1.889 ( 7.060 9.460 6.104) 13.289 2.050 ( 8.408 5.179 -3.281) 10.406 2.262 ( -3.196 10.312 -0.201) 10.798 2.368 ( -0.912 2.025 -1.858) 2.895 2.622 ( 5.465 0.727 3.168) 6.359 2.729 ( 2.741 1.121 -2.738) 4.034 2.954 ( -8.603 -4.007 14.130) 17.021 3.075 ( 0.040 -8.382 3.040) 8.916 3.206 ( -3.022 -7.584 4.718) 9.429 3.392 ( -7.405 -7.724 -8.725) 13.807 3.491 ( 0.667 4.573 6.944) 8.341 3.552 ( 8.502 8.606 -0.197) 12.100 3.901 ( 0.010 6.178 0.968) 6.254 3.952 ( 2.603 4.620 1.157) 5.427 4.099 ( -0.147 0.264 1.303) 1.338 4.141 ( 0.024 -2.703 -2.500) 3.682 4.180 ( -4.228 1.777 0.490) 4.613 4.285 ( 0.415 -1.584 -3.888) 4.219 4.498 ( 0.315 8.655 -2.473) 9.007 4.522 ( -0.271 8.115 -3.675) 8.913 4.868 ( 1.717 -5.825 6.435) 8.848 4.984 ( 4.928 -8.177 2.679) 9.915 5.085 ( -1.725 -4.076 6.374) 7.760 5.160 ( -1.272 -2.885 2.661) 4.126 5.276 ( -6.983 4.447 -0.032) 8.279 5.419 ( -3.359 -4.614 -7.171) 9.165 5.499 ( 3.526 -0.173 3.985) 5.323 5.607 ( -1.364 -3.783 -1.458) 4.278 5.682 ( -1.496 -0.381 -4.385) 4.649 5.778 ( -1.233 -3.180 -9.242) 9.851 6.274 ( -2.384 -3.233 5.168) 6.546 6.337 ( 0.630 0.587 2.855) 2.982 6.415 ( -3.704 -1.165 -0.581) 3.926 6.444 ( -1.326 -1.762 -0.938) 2.396 6.873 ( -6.222 -4.951 0.557) 7.972 6.930 ( 0.339 -3.334 -4.177) 5.355 6.968 ( 1.398 1.269 1.067) 2.169 7.059 ( 0.466 -2.616 -7.926) 8.360 7.332 ( -2.816 -4.069 0.736) 5.003 7.340 ( -2.723 -5.101 0.754) 5.831 7.603 ( -3.509 2.769 4.567) 6.391 7.676 ( -3.919 -0.613 -1.742) 4.333 7.796 ( 2.228 0.729 0.511) 2.400 7.817 ( 2.837 0.707 -1.075) 3.115 8.228 ( -5.866 -7.005 7.863) 12.054 8.356 ( -3.464 -3.310 -5.072) 6.977 8.483 ( 0.297 -2.311 -0.959) 2.520 8.539 ( -1.100 -1.845 -5.929) 6.306 8.681 ( 0.608 4.465 -0.536) 4.538 8.728 ( 2.619 2.807 -0.379) 3.858 8.845 ( -3.526 1.039 0.186) 3.680 8.920 ( -1.578 0.811 -0.872) 1.977 9.091 ( 4.559 1.021 0.688) 4.722 9.141 ( 4.091 2.000 -0.342) 4.566 9.467 ( 0.431 -3.917 6.184) 7.333 9.576 ( 2.936 -4.847 -4.872) 7.473 9.850 ( 3.678 5.394 16.097) 17.371 10.106 ( 2.868 5.256 -10.449) 12.043 10.390 ( 4.110 8.750 4.615) 10.712 10.486 ( 5.966 8.367 -5.261) 11.545 10.615 ( 2.073 5.229 -0.177) 5.628 10.702 ( 6.915 -0.993 -0.874) 7.040 10.875 ( -2.543 10.951 0.883) 11.277 10.970 ( 3.036 7.439 -0.295) 8.040 11.394 ( 0.529 -1.626 3.114) 3.552 11.497 ( 5.140 -0.871 -4.935) 7.179 11.647 ( -1.567 0.422 -1.028) 1.921 11.677 ( -0.139 -0.549 -1.507) 1.610 12.816 ( -2.968 6.577 1.922) 7.467 12.880 ( -1.424 6.989 -4.527) 8.448 13.040 ( 7.582 0.119 2.950) 8.136 13.123 ( 8.585 0.337 -4.955) 9.918 13.449 ( 4.105 4.835 6.280) 8.925 13.541 ( 2.870 3.938 -1.365) 5.061 13.777 ( -7.580 -7.021 -0.913) 10.372 13.803 ( -5.123 -4.873 -5.149) 8.746 13.887 ( -1.449 -4.771 11.238) 12.294 14.090 ( -2.860 -6.534 -9.734) 12.067 15.226 ( -3.578 -3.850 8.696) 10.161 15.324 ( -3.519 -3.932 -2.664) 5.911 15.614 ( 1.307 1.827 4.434) 4.971 15.726 ( 3.629 4.787 -6.933) 9.173 16.643 ( 1.110 1.634 1.848) 2.705 16.687 ( 1.374 1.931 -2.812) 3.677 20.211 ( -1.933 -2.440 2.375) 3.915 20.225 ( -1.584 -1.968 0.746) 2.634 20.552 ( 3.245 4.031 3.368) 6.174 20.671 ( 2.149 2.454 -9.232) 9.792 26.549 ( -0.020 -0.063 0.113) 0.131 26.551 ( -0.034 -0.063 -0.104) 0.126 26.994 ( -0.292 0.017 8.916) 8.921 27.026 ( 0.042 -0.592 8.897) 8.917 27.279 ( 2.452 2.313 -7.863) 8.555 27.394 ( 0.898 0.773 -16.974) 17.015 28.307 ( -0.416 2.684 1.689) 3.199 28.343 ( -0.405 3.067 -1.935) 3.648 28.600 ( 5.013 4.325 4.588) 8.055 28.725 ( 6.349 3.976 -9.500) 12.098 29.013 ( -0.044 -0.156 8.051) 8.053 29.178 ( 1.182 1.361 -9.393) 9.565 30.430 ( 0.117 1.731 12.898) 13.014 30.513 ( 4.078 2.693 14.564) 15.362 30.664 ( 0.346 3.153 -10.806) 11.262 30.767 ( 5.134 3.000 -10.802) 12.330 31.681 ( -17.519 -20.596 31.745) 41.700 32.153 ( -19.706 -22.918 -19.373) 35.901 ======================= Grid point 158 (28/30) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 6.238 -1.530 10.345) 12.177 1.819 ( 11.043 -3.076 -4.284) 12.237 2.042 ( 4.794 -2.319 3.288) 6.259 2.139 ( 3.532 -4.848 -3.283) 6.838 2.346 ( -1.048 5.802 2.507) 6.406 2.380 ( -1.162 8.569 -1.048) 8.711 2.685 ( -0.495 -0.223 5.420) 5.447 2.754 ( 1.619 -1.045 -1.578) 2.491 2.822 ( -0.094 -3.399 17.634) 17.959 2.982 ( 0.276 -5.517 3.644) 6.618 3.052 ( -4.529 -6.724 1.400) 8.227 3.195 ( -2.462 -7.359 -9.942) 12.612 3.526 ( -3.206 6.877 10.070) 12.609 3.719 ( -0.872 4.793 -9.391) 10.580 3.952 ( -0.002 5.813 1.404) 5.981 4.000 ( -2.403 5.634 -0.511) 6.147 4.082 ( -2.654 2.406 -2.244) 4.227 4.118 ( -4.167 3.631 -2.906) 6.245 4.186 ( 1.547 1.725 3.635) 4.311 4.288 ( -0.751 0.778 -4.658) 4.782 4.618 ( 6.598 8.923 4.069) 11.821 4.683 ( 6.274 6.811 -1.086) 9.324 4.848 ( -1.919 -2.951 2.212) 4.158 4.938 ( -4.988 -5.155 1.622) 7.354 5.036 ( 3.355 -6.826 3.987) 8.587 5.132 ( 1.872 -4.249 -3.863) 6.040 5.219 ( -0.882 0.110 1.235) 1.521 5.284 ( -3.927 -3.663 -5.416) 7.627 5.560 ( 1.157 -0.282 3.459) 3.658 5.613 ( 3.246 0.625 1.728) 3.730 5.675 ( 0.228 0.297 -1.187) 1.244 5.741 ( 0.230 -2.384 -7.266) 7.650 6.167 ( -4.121 -2.457 8.734) 9.966 6.316 ( -2.839 -0.359 2.034) 3.511 6.365 ( -0.409 0.374 -6.595) 6.618 6.412 ( -0.574 -0.777 -1.812) 2.053 6.719 ( -2.916 -4.256 4.640) 6.938 6.867 ( 1.439 -5.838 -9.298) 11.072 7.041 ( 1.979 2.553 3.835) 5.014 7.130 ( 3.667 1.073 -5.105) 6.376 7.245 ( -1.152 -4.486 0.365) 4.646 7.248 ( -1.157 -4.602 -0.166) 4.748 7.589 ( -3.180 5.665 2.820) 7.082 7.623 ( -3.375 2.833 -0.158) 4.410 7.832 ( 1.337 -0.422 1.269) 1.891 7.857 ( 1.054 -0.094 -0.745) 1.294 8.092 ( -2.088 -3.910 10.631) 11.519 8.285 ( -2.148 -0.078 -8.310) 8.584 8.467 ( 1.162 -2.890 -2.176) 3.800 8.501 ( -0.181 -2.558 -6.335) 6.834 8.741 ( 1.601 2.304 0.213) 2.814 8.766 ( 0.079 0.213 0.080) 0.241 8.835 ( -1.311 5.133 -0.951) 5.382 8.881 ( -4.504 2.700 -0.768) 5.307 9.160 ( 2.135 0.555 0.181) 2.213 9.195 ( 0.600 0.018 0.297) 0.670 9.472 ( 6.113 -7.670 5.888) 11.440 9.568 ( 5.233 -10.786 -3.645) 12.530 9.942 ( 0.777 4.052 17.682) 18.157 10.192 ( -0.918 6.668 -8.699) 10.999 10.507 ( 1.695 5.745 0.031) 5.990 10.573 ( -2.489 3.983 -3.694) 5.975 10.728 ( 0.853 5.290 0.338) 5.369 10.756 ( -0.863 3.404 -1.527) 3.829 10.993 ( 1.772 8.772 1.121) 9.019 11.076 ( 0.290 6.405 -3.586) 7.346 11.376 ( 0.542 -2.785 7.576) 8.090 11.545 ( -0.515 -4.249 -6.513) 7.793 11.603 ( 2.561 -1.921 -0.995) 3.353 11.654 ( -0.313 -2.680 -1.951) 3.330 12.816 ( -4.331 7.050 2.870) 8.758 12.897 ( -4.358 7.845 -5.850) 10.713 13.225 ( 10.930 1.572 4.208) 11.817 13.311 ( 8.443 1.577 -2.513) 8.949 13.474 ( -2.986 -3.548 5.882) 7.490 13.593 ( 1.560 1.371 -0.188) 2.086 13.597 ( -6.580 -2.832 -2.023) 7.443 13.656 ( -3.432 -4.837 -7.614) 9.652 13.826 ( 1.056 -5.621 9.745) 11.300 13.989 ( 0.344 -6.938 -7.462) 10.195 15.150 ( -1.580 -1.299 8.472) 8.716 15.252 ( -1.364 -1.182 -3.323) 3.781 15.645 ( 0.340 1.128 7.451) 7.543 15.805 ( 0.917 2.315 -8.826) 9.170 16.685 ( 0.626 1.925 2.185) 2.979 16.730 ( 0.615 1.822 -2.597) 3.232 20.161 ( -0.894 -1.467 2.868) 3.343 20.184 ( -0.489 -1.651 0.400) 1.768 20.627 ( 1.116 2.416 1.916) 3.280 20.707 ( 0.478 0.465 -6.378) 6.413 26.548 ( 0.019 -0.065 0.097) 0.118 26.550 ( 0.001 -0.055 -0.091) 0.106 26.989 ( -0.190 -0.011 8.886) 8.888 27.020 ( 0.198 -0.758 7.486) 7.527 27.338 ( 1.690 1.142 -8.991) 9.219 27.399 ( -0.079 -0.591 -13.596) 13.609 28.322 ( -1.654 3.634 1.832) 4.393 28.359 ( -1.954 4.211 -2.084) 5.089 28.702 ( 2.847 0.859 4.957) 5.781 28.836 ( 3.783 -0.646 -9.830) 10.552 29.003 ( -0.235 -0.661 9.632) 9.658 29.196 ( 0.244 0.039 -10.670) 10.673 30.445 ( -0.664 1.886 13.574) 13.721 30.632 ( 5.409 2.419 14.301) 15.480 30.689 ( -1.186 2.563 -7.744) 8.243 30.855 ( 1.823 -1.916 -0.629) 2.718 31.359 ( -1.948 -4.683 11.472) 12.543 31.661 ( -12.176 -13.492 -16.273) 24.395 ======================= Grid point 165 (29/30) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 1.872 3.242 6.667) 7.646 1.662 ( 3.686 6.384 -2.072) 7.657 1.990 ( 0.555 0.960 3.020) 3.217 2.068 ( -2.029 -3.514 -4.451) 6.023 2.396 ( 1.367 2.367 4.613) 5.362 2.458 ( 2.670 4.624 -0.810) 5.401 2.657 ( 2.165 3.750 3.889) 5.821 2.726 ( -1.040 -1.802 -1.250) 2.427 2.823 ( -3.521 -6.098 17.760) 19.105 2.938 ( -1.771 -3.068 5.294) 6.370 3.049 ( -4.046 -7.009 -0.305) 8.099 3.185 ( -5.561 -9.632 -10.529) 15.315 3.591 ( 2.179 3.774 11.119) 11.942 3.763 ( 4.124 7.144 -6.034) 10.220 4.002 ( 1.389 2.405 1.818) 3.320 4.042 ( 1.753 3.036 -3.705) 5.101 4.116 ( 1.526 2.644 -1.710) 3.499 4.154 ( 2.583 4.473 -3.983) 6.523 4.237 ( 3.195 5.533 4.597) 7.871 4.316 ( 1.825 3.160 -3.666) 5.173 4.659 ( 2.961 5.129 2.103) 6.285 4.716 ( 2.528 4.378 -1.985) 5.431 4.801 ( -0.969 -1.678 0.742) 2.075 4.804 ( -0.899 -1.556 1.979) 2.673 4.979 ( -3.093 -5.357 7.030) 9.364 5.104 ( -2.095 -3.629 -4.908) 6.454 5.278 ( -3.903 -6.760 0.372) 7.815 5.293 ( -2.314 -4.009 -1.508) 4.868 5.539 ( 2.109 3.652 2.142) 4.730 5.575 ( 0.685 1.186 -1.822) 2.279 5.684 ( 0.147 0.254 -0.912) 0.958 5.721 ( -1.120 -1.940 -4.194) 4.754 6.198 ( -2.264 -3.922 7.828) 9.043 6.347 ( 0.153 0.266 -2.786) 2.803 6.388 ( -1.342 -2.324 3.420) 4.347 6.393 ( -0.825 -1.430 -2.085) 2.659 6.762 ( -4.278 -7.411 -3.645) 9.301 6.775 ( -2.969 -5.142 -5.086) 7.818 7.033 ( 2.197 3.805 2.127) 4.881 7.095 ( 1.850 3.204 -4.233) 5.622 7.233 ( -2.821 -4.885 0.088) 5.642 7.237 ( -2.464 -4.268 -0.086) 4.930 7.666 ( 1.364 2.363 3.755) 4.642 7.679 ( 0.382 0.662 1.323) 1.528 7.811 ( 0.460 0.797 -0.495) 1.045 7.836 ( 0.537 0.930 -1.977) 2.250 8.091 ( -3.301 -5.717 11.982) 13.680 8.311 ( -0.481 -0.834 -9.965) 10.011 8.436 ( -1.182 -2.047 -1.354) 2.724 8.484 ( -1.996 -3.457 -7.980) 8.922 8.746 ( 0.648 1.123 1.854) 2.263 8.762 ( 0.584 1.011 -0.129) 1.175 8.911 ( 2.319 4.016 0.501) 4.665 8.940 ( 1.670 2.892 -2.538) 4.195 9.129 ( 0.957 1.658 2.836) 3.422 9.169 ( 0.336 0.582 -1.444) 1.593 9.378 ( -2.374 -4.112 4.191) 6.333 9.442 ( -3.858 -6.682 -2.543) 8.124 9.951 ( 2.556 4.427 18.738) 19.423 10.240 ( 3.856 6.679 -11.819) 14.113 10.525 ( 2.112 3.658 0.635) 4.272 10.575 ( 0.486 0.841 -4.575) 4.677 10.792 ( 5.080 8.798 0.348) 10.165 10.802 ( 5.243 9.081 -0.342) 10.491 11.063 ( 3.411 5.909 2.930) 7.425 11.089 ( 3.567 6.178 0.686) 7.167 11.363 ( -1.143 -1.979 3.752) 4.393 11.464 ( -1.202 -2.082 -7.039) 7.438 11.601 ( -2.456 -4.255 0.066) 4.913 11.633 ( -1.963 -3.400 -2.955) 4.914 12.986 ( 3.971 6.877 3.183) 8.556 13.026 ( 2.754 4.770 2.482) 6.042 13.082 ( 3.447 5.970 -2.408) 7.302 13.153 ( 3.286 5.692 -6.551) 9.280 13.481 ( -1.842 -3.191 7.059) 7.963 13.587 ( 0.327 0.567 0.989) 1.186 13.661 ( -1.550 -2.684 -1.839) 3.604 13.669 ( -4.804 -8.321 -8.221) 12.645 13.769 ( -3.240 -5.612 9.652) 11.625 13.933 ( -4.537 -7.858 -7.720) 11.913 15.159 ( -1.368 -2.370 8.410) 8.844 15.260 ( -1.203 -2.084 -3.244) 4.039 15.649 ( 0.800 1.385 7.572) 7.739 15.810 ( 1.714 2.968 -8.828) 9.470 16.691 ( 1.408 2.438 2.167) 3.552 16.735 ( 1.340 2.322 -2.563) 3.709 20.162 ( -1.165 -2.018 2.537) 3.445 20.178 ( -1.287 -2.229 0.755) 2.682 20.631 ( 1.948 3.373 1.597) 4.210 20.705 ( 0.434 0.751 -6.151) 6.211 26.547 ( -0.032 -0.055 0.114) 0.131 26.549 ( -0.033 -0.057 -0.101) 0.121 26.992 ( -0.074 -0.128 8.309) 8.310 27.011 ( -0.403 -0.698 8.116) 8.155 27.327 ( 1.280 2.216 -8.437) 8.816 27.396 ( -0.270 -0.469 -14.074) 14.085 28.371 ( 1.742 3.017 2.135) 4.086 28.409 ( 1.614 2.795 -1.633) 3.617 28.677 ( 1.797 3.113 2.657) 4.470 28.779 ( 0.742 1.285 -8.405) 8.535 29.002 ( -0.460 -0.797 9.579) 9.623 29.193 ( 0.109 0.189 -10.661) 10.663 30.471 ( 1.032 1.788 14.494) 14.641 30.582 ( 2.475 4.286 14.890) 15.691 30.737 ( 1.818 3.148 -11.581) 12.138 30.802 ( -0.190 -0.329 -2.747) 2.773 31.356 ( -5.230 -9.059 17.038) 19.992 31.706 ( -11.133 -19.283 -17.272) 28.180 ======================= Grid point 166 (30/30) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 0.495 -0.857 10.274) 10.321 1.756 ( 1.207 -2.091 -3.194) 4.004 1.972 ( 1.377 -2.385 -0.149) 2.757 2.007 ( 3.170 -5.491 -3.341) 7.167 2.431 ( -1.571 2.722 2.951) 4.311 2.474 ( -0.489 0.847 -1.583) 1.860 2.708 ( -0.743 1.286 8.545) 8.673 2.732 ( 0.505 -0.874 4.022) 4.147 2.753 ( 1.131 -1.958 16.056) 16.214 2.935 ( 0.188 -0.325 -1.351) 1.402 2.947 ( 1.206 -2.089 2.290) 3.326 3.065 ( 2.741 -4.747 -10.148) 11.533 3.627 ( -1.237 2.143 9.639) 9.951 3.811 ( -1.752 3.035 -10.011) 10.607 4.054 ( -0.531 0.920 2.669) 2.873 4.063 ( -1.402 2.429 1.822) 3.345 4.196 ( -3.676 6.367 -0.635) 7.380 4.220 ( -3.042 5.269 -2.633) 6.629 4.307 ( -4.598 7.963 -0.897) 9.239 4.334 ( -1.947 3.373 -4.294) 5.797 4.662 ( 2.952 -5.113 1.889) 6.199 4.685 ( 3.377 -5.850 0.395) 6.766 4.848 ( -0.730 1.264 6.206) 6.375 4.875 ( 0.280 -0.486 1.521) 1.621 4.923 ( 2.559 -4.432 0.470) 5.139 5.035 ( 0.204 -0.354 -8.700) 8.710 5.207 ( 0.807 -1.397 -1.309) 2.077 5.208 ( 1.429 -2.475 -1.659) 3.305 5.590 ( -1.313 2.275 3.306) 4.223 5.616 ( 0.109 -0.189 1.061) 1.083 5.684 ( -0.315 0.546 -0.438) 0.768 5.697 ( 0.994 -1.722 -2.209) 2.972 6.144 ( 0.084 -0.145 10.646) 10.648 6.336 ( -1.165 2.019 -0.225) 2.342 6.368 ( 0.137 -0.237 -7.801) 7.806 6.384 ( 1.129 -1.956 1.900) 2.951 6.662 ( 0.138 -0.240 -1.387) 1.415 6.732 ( 3.427 -5.935 -7.288) 10.004 7.090 ( -1.148 1.988 2.470) 3.372 7.143 ( 0.207 -0.359 -1.986) 2.029 7.166 ( 1.362 -2.358 -0.810) 2.841 7.178 ( 0.913 -1.581 -1.021) 2.091 7.686 ( -1.532 2.653 3.027) 4.307 7.692 ( -1.711 2.964 3.548) 4.930 7.822 ( 0.005 -0.008 -1.158) 1.158 7.846 ( 0.605 -1.048 -2.445) 2.728 8.025 ( 1.201 -2.080 14.241) 14.442 8.310 ( -1.211 2.098 -14.212) 14.417 8.414 ( 1.031 -1.785 -2.332) 3.112 8.432 ( 1.973 -3.418 -6.302) 7.436 8.760 ( -0.181 0.314 1.604) 1.644 8.766 ( -0.090 0.155 1.129) 1.143 8.974 ( -3.492 6.048 -0.657) 7.015 8.979 ( -3.675 6.365 -1.101) 7.431 9.154 ( 1.808 -3.131 0.470) 3.646 9.155 ( 1.882 -3.260 0.283) 3.775 9.334 ( 2.079 -3.602 2.520) 4.863 9.361 ( 3.835 -6.642 -0.290) 7.675 10.005 ( -1.079 1.869 20.508) 20.622 10.322 ( -2.708 4.690 -13.167) 14.238 10.552 ( 0.052 -0.090 -1.416) 1.420 10.578 ( 1.121 -1.942 -4.074) 4.650 10.898 ( -4.612 7.988 1.398) 9.329 10.908 ( -4.069 7.048 0.384) 8.147 11.143 ( -2.686 4.653 2.782) 6.051 11.192 ( -3.364 5.827 -1.976) 7.013 11.318 ( 1.731 -2.999 5.170) 6.222 11.408 ( 4.590 -7.951 -4.992) 10.450 11.561 ( 1.300 -2.252 -1.172) 2.853 11.575 ( 1.561 -2.703 -2.690) 4.121 13.012 ( -6.370 11.034 4.092) 13.381 13.096 ( -5.149 8.918 -4.489) 11.233 13.227 ( 2.635 -4.564 5.681) 7.749 13.290 ( 0.117 -0.202 -0.390) 0.455 13.403 ( 2.206 -3.821 -0.031) 4.413 13.475 ( 3.591 -6.219 -9.615) 12.001 13.609 ( -0.323 0.559 1.829) 1.939 13.646 ( -0.857 1.484 -0.448) 1.771 13.712 ( 1.465 -2.537 5.575) 6.298 13.831 ( 4.157 -7.200 -5.871) 10.178 15.135 ( 0.166 -0.288 8.455) 8.461 15.239 ( 0.130 -0.226 -3.559) 3.569 15.664 ( -0.307 0.531 8.669) 8.691 15.841 ( -0.568 0.983 -9.498) 9.566 16.720 ( -0.620 1.074 2.199) 2.524 16.762 ( -0.566 0.979 -2.311) 2.573 20.140 ( 0.237 -0.411 2.280) 2.329 20.152 ( 0.693 -1.201 1.046) 1.737 20.673 ( -1.016 1.760 -0.276) 2.050 20.707 ( 0.290 -0.502 -3.774) 3.818 26.547 ( 0.023 -0.041 0.112) 0.121 26.549 ( 0.019 -0.033 -0.099) 0.106 26.991 ( -0.140 0.242 8.192) 8.196 27.003 ( 0.425 -0.735 7.643) 7.690 27.358 ( -0.459 0.796 -9.828) 9.871 27.383 ( 0.440 -0.762 -11.752) 11.785 28.407 ( -2.161 3.743 2.131) 4.818 28.439 ( -1.218 2.109 -0.968) 2.621 28.715 ( -0.713 1.235 0.622) 1.556 28.788 ( 1.981 -3.431 -7.049) 8.086 28.991 ( 0.216 -0.375 10.274) 10.283 29.193 ( 0.082 -0.143 -11.080) 11.081 30.490 ( -1.129 1.955 15.361) 15.526 30.670 ( -0.449 0.777 15.720) 15.746 30.728 ( -0.454 0.786 0.079) 0.911 30.794 ( 1.218 -2.110 -3.773) 4.491 31.323 ( -0.082 0.143 -2.203) 2.209 31.444 ( 3.714 -6.432 -11.752) 13.902 =================== 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 3/34560 10.0 651.842 651.842 644.242 -0.000 0.000 0.000 3/34560 20.0 83.541 83.541 89.569 -0.000 0.000 0.000 3/34560 30.0 32.074 32.074 34.969 -0.000 0.000 0.000 3/34560 40.0 17.823 17.823 19.649 -0.000 0.000 0.000 3/34560 50.0 11.883 11.883 13.212 -0.000 0.000 0.000 3/34560 60.0 8.782 8.782 9.838 -0.000 0.000 0.000 3/34560 70.0 6.923 6.923 7.811 -0.000 0.000 0.000 3/34560 80.0 5.701 5.701 6.475 -0.000 0.000 0.000 3/34560 90.0 4.843 4.843 5.536 -0.000 0.000 0.000 3/34560 100.0 4.213 4.213 4.843 -0.000 0.000 0.000 3/34560 110.0 3.731 3.731 4.313 -0.000 0.000 0.000 3/34560 120.0 3.352 3.352 3.894 -0.000 0.000 0.000 3/34560 130.0 3.046 3.046 3.556 -0.000 0.000 0.000 3/34560 140.0 2.795 2.795 3.277 -0.000 0.000 0.000 3/34560 150.0 2.584 2.584 3.043 -0.000 0.000 0.000 3/34560 160.0 2.405 2.405 2.844 -0.000 0.000 0.000 3/34560 170.0 2.250 2.250 2.673 -0.000 0.000 0.000 3/34560 180.0 2.116 2.116 2.525 -0.000 0.000 0.000 3/34560 190.0 1.998 1.998 2.394 -0.000 0.000 0.000 3/34560 200.0 1.894 1.894 2.279 -0.000 0.000 0.000 3/34560 210.0 1.801 1.801 2.177 -0.000 0.000 0.000 3/34560 220.0 1.717 1.717 2.085 -0.000 0.000 0.000 3/34560 230.0 1.642 1.642 2.003 -0.000 0.000 0.000 3/34560 240.0 1.573 1.573 1.928 -0.000 0.000 0.000 3/34560 250.0 1.511 1.511 1.860 -0.000 0.000 0.000 3/34560 260.0 1.454 1.454 1.799 -0.000 0.000 0.000 3/34560 270.0 1.402 1.402 1.742 -0.000 0.000 0.000 3/34560 280.0 1.353 1.353 1.690 -0.000 0.000 0.000 3/34560 290.0 1.308 1.308 1.641 -0.000 0.000 0.000 3/34560 300.0 1.267 1.267 1.597 -0.000 0.000 0.000 3/34560 310.0 1.228 1.228 1.555 -0.000 0.000 0.000 3/34560 320.0 1.192 1.192 1.516 -0.000 0.000 0.000 3/34560 330.0 1.158 1.158 1.479 -0.000 0.000 0.000 3/34560 340.0 1.126 1.126 1.445 -0.000 0.000 0.000 3/34560 350.0 1.096 1.096 1.412 -0.000 0.000 0.000 3/34560 360.0 1.068 1.068 1.382 -0.000 0.000 0.000 3/34560 370.0 1.041 1.041 1.353 -0.000 0.000 0.000 3/34560 380.0 1.016 1.016 1.325 -0.000 0.000 0.000 3/34560 390.0 0.992 0.992 1.299 -0.000 0.000 0.000 3/34560 400.0 0.969 0.969 1.274 -0.000 0.000 0.000 3/34560 410.0 0.948 0.948 1.250 -0.000 0.000 0.000 3/34560 420.0 0.927 0.927 1.227 -0.000 0.000 0.000 3/34560 430.0 0.907 0.907 1.205 -0.000 0.000 0.000 3/34560 440.0 0.889 0.889 1.184 -0.000 0.000 0.000 3/34560 450.0 0.871 0.871 1.163 -0.000 0.000 0.000 3/34560 460.0 0.853 0.853 1.144 -0.000 0.000 0.000 3/34560 470.0 0.837 0.837 1.125 -0.000 0.000 0.000 3/34560 480.0 0.821 0.821 1.106 -0.000 0.000 0.000 3/34560 490.0 0.806 0.806 1.089 -0.000 0.000 0.000 3/34560 500.0 0.791 0.791 1.072 -0.000 0.000 0.000 3/34560 510.0 0.777 0.777 1.055 -0.000 0.000 0.000 3/34560 520.0 0.763 0.763 1.039 -0.000 0.000 0.000 3/34560 530.0 0.750 0.750 1.024 -0.000 0.000 0.000 3/34560 540.0 0.737 0.737 1.009 -0.000 0.000 0.000 3/34560 550.0 0.725 0.725 0.994 -0.000 0.000 0.000 3/34560 560.0 0.713 0.713 0.980 -0.000 0.000 0.000 3/34560 570.0 0.702 0.702 0.966 -0.000 0.000 0.000 3/34560 580.0 0.691 0.691 0.953 -0.000 0.000 0.000 3/34560 590.0 0.680 0.680 0.940 -0.000 0.000 0.000 3/34560 600.0 0.669 0.669 0.927 -0.000 0.000 0.000 3/34560 610.0 0.659 0.659 0.915 -0.000 0.000 0.000 3/34560 620.0 0.650 0.650 0.903 -0.000 0.000 0.000 3/34560 630.0 0.640 0.640 0.891 -0.000 0.000 0.000 3/34560 640.0 0.631 0.631 0.879 -0.000 0.000 0.000 3/34560 650.0 0.622 0.622 0.868 -0.000 0.000 0.000 3/34560 660.0 0.613 0.613 0.857 -0.000 0.000 0.000 3/34560 670.0 0.605 0.605 0.847 -0.000 0.000 0.000 3/34560 680.0 0.596 0.596 0.836 -0.000 0.000 0.000 3/34560 690.0 0.588 0.588 0.826 -0.000 0.000 0.000 3/34560 700.0 0.581 0.581 0.816 -0.000 0.000 0.000 3/34560 710.0 0.573 0.573 0.807 -0.000 0.000 0.000 3/34560 720.0 0.566 0.566 0.797 -0.000 0.000 0.000 3/34560 730.0 0.558 0.558 0.788 -0.000 0.000 0.000 3/34560 740.0 0.551 0.551 0.779 -0.000 0.000 0.000 3/34560 750.0 0.545 0.545 0.770 -0.000 0.000 0.000 3/34560 760.0 0.538 0.538 0.761 -0.000 0.000 0.000 3/34560 770.0 0.531 0.531 0.753 -0.000 0.000 0.000 3/34560 780.0 0.525 0.525 0.744 -0.000 0.000 0.000 3/34560 790.0 0.519 0.519 0.736 -0.000 0.000 0.000 3/34560 800.0 0.513 0.513 0.728 -0.000 0.000 0.000 3/34560 810.0 0.507 0.507 0.721 -0.000 0.000 0.000 3/34560 820.0 0.501 0.501 0.713 -0.000 0.000 0.000 3/34560 830.0 0.495 0.495 0.706 -0.000 0.000 0.000 3/34560 840.0 0.490 0.490 0.698 -0.000 0.000 0.000 3/34560 850.0 0.484 0.484 0.691 -0.000 0.000 0.000 3/34560 860.0 0.479 0.479 0.684 -0.000 0.000 0.000 3/34560 870.0 0.474 0.474 0.677 -0.000 0.000 0.000 3/34560 880.0 0.469 0.469 0.670 -0.000 0.000 0.000 3/34560 890.0 0.464 0.464 0.664 -0.000 0.000 0.000 3/34560 900.0 0.459 0.459 0.657 -0.000 0.000 0.000 3/34560 910.0 0.454 0.454 0.651 -0.000 0.000 0.000 3/34560 920.0 0.449 0.449 0.644 -0.000 0.000 0.000 3/34560 930.0 0.445 0.445 0.638 -0.000 0.000 0.000 3/34560 940.0 0.440 0.440 0.632 -0.000 0.000 0.000 3/34560 950.0 0.436 0.436 0.626 -0.000 0.000 0.000 3/34560 960.0 0.431 0.431 0.620 -0.000 0.000 0.000 3/34560 970.0 0.427 0.427 0.615 -0.000 0.000 0.000 3/34560 980.0 0.423 0.423 0.609 -0.000 0.000 0.000 3/34560 990.0 0.419 0.419 0.604 -0.000 0.000 0.000 3/34560 1000.0 0.415 0.415 0.598 -0.000 0.000 0.000 3/34560 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:33:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|