----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:51:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.040882549999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.180977489999997 0.000000000000000 c 0.000000000000000 0.000000000000000 4.082805240000000 Atomic positions (fractional): *1 S 0.87476416126839 0.93242294768775 0.24000910888499 32.065 2 S 0.62523583873161 0.06757705231225 0.74000910888499 32.065 3 S 0.37476416126840 0.56757705231225 0.25999089111501 32.065 4 S 0.12523583873160 0.43242294768775 0.75999089111501 32.065 5 S 0.12523583873160 0.06757705231225 0.75999089111501 32.065 6 S 0.37476416126840 0.93242294768775 0.25999089111501 32.065 7 S 0.62523583873161 0.43242294768775 0.74000910888499 32.065 8 S 0.87476416126839 0.56757705231225 0.24000910888499 32.065 *9 S 0.88962764935260 0.75000000000000 0.63901494102112 32.065 10 S 0.61037235064740 0.25000000000000 0.13901494102112 32.065 11 S 0.38962764935260 0.75000000000000 0.86098505897888 32.065 12 S 0.11037235064740 0.25000000000000 0.36098505897888 32.065 *13 S 0.59933249737843 0.75000000000000 0.17236208955814 32.065 14 S 0.90066750262157 0.25000000000000 0.67236208955814 32.065 15 S 0.09933249737843 0.75000000000000 0.32763791044186 32.065 16 S 0.40066750262157 0.25000000000000 0.82763791044186 32.065 *17 La 0.62932064728024 0.88793977422635 0.72103347319332 138.905 18 La 0.87067935271976 0.11206022577365 0.22103347319332 138.905 19 La 0.12932064728024 0.61206022577365 0.77896652680668 138.905 20 La 0.37067935271976 0.38793977422635 0.27896652680668 138.905 21 La 0.37067935271976 0.11206022577365 0.27896652680668 138.905 22 La 0.12932064728024 0.88793977422635 0.77896652680668 138.905 23 La 0.87067935271976 0.38793977422635 0.22103347319332 138.905 24 La 0.62932064728024 0.61206022577365 0.72103347319332 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.040882549999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.180977489999997 0.000000000000000 c 0.000000000000000 0.000000000000000 4.082805240000000 Atomic positions (fractional): *1 S 0.87476416126839 0.93242294768775 0.24000910888499 32.065 > 1 2 S 0.62523583873161 0.06757705231225 0.74000910888499 32.065 > 2 3 S 0.37476416126840 0.56757705231225 0.25999089111501 32.065 > 3 4 S 0.12523583873160 0.43242294768775 0.75999089111501 32.065 > 4 5 S 0.12523583873160 0.06757705231225 0.75999089111501 32.065 > 5 6 S 0.37476416126840 0.93242294768775 0.25999089111501 32.065 > 6 7 S 0.62523583873161 0.43242294768775 0.74000910888499 32.065 > 7 8 S 0.87476416126839 0.56757705231225 0.24000910888499 32.065 > 8 *9 S 0.88962764935260 0.75000000000000 0.63901494102112 32.065 > 9 10 S 0.61037235064740 0.25000000000000 0.13901494102112 32.065 > 10 11 S 0.38962764935260 0.75000000000000 0.86098505897888 32.065 > 11 12 S 0.11037235064740 0.25000000000000 0.36098505897888 32.065 > 12 *13 S 0.59933249737843 0.75000000000000 0.17236208955814 32.065 > 13 14 S 0.90066750262157 0.25000000000000 0.67236208955814 32.065 > 14 15 S 0.09933249737843 0.75000000000000 0.32763791044186 32.065 > 15 16 S 0.40066750262157 0.25000000000000 0.82763791044186 32.065 > 16 *17 La 0.62932064728024 0.88793977422635 0.72103347319332 138.905 > 17 18 La 0.87067935271976 0.11206022577365 0.22103347319332 138.905 > 18 19 La 0.12932064728024 0.61206022577365 0.77896652680668 138.905 > 19 20 La 0.37067935271976 0.38793977422635 0.27896652680668 138.905 > 20 21 La 0.37067935271976 0.11206022577365 0.27896652680668 138.905 > 21 22 La 0.12932064728024 0.88793977422635 0.77896652680668 138.905 > 22 23 La 0.87067935271976 0.38793977422635 0.22103347319332 138.905 > 23 24 La 0.62932064728024 0.61206022577365 0.72103347319332 138.905 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.081765099999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.180977489999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.248415720000001 Atomic positions (fractional): *1 S 0.43738208063420 0.93242294768775 0.08000303629500 32.065 > 1 2 S 0.93738208063420 0.93242294768775 0.08000303629500 32.065 > 1 3 S 0.43738208063420 0.93242294768775 0.41333636962833 32.065 > 1 4 S 0.93738208063420 0.93242294768775 0.41333636962833 32.065 > 1 5 S 0.43738208063420 0.93242294768775 0.74666970296166 32.065 > 1 6 S 0.93738208063420 0.93242294768775 0.74666970296166 32.065 > 1 7 S 0.31261791936580 0.06757705231225 0.24666970296166 32.065 > 2 8 S 0.81261791936580 0.06757705231225 0.24666970296166 32.065 > 2 9 S 0.31261791936580 0.06757705231225 0.58000303629500 32.065 > 2 10 S 0.81261791936580 0.06757705231225 0.58000303629500 32.065 > 2 11 S 0.31261791936580 0.06757705231225 0.91333636962833 32.065 > 2 12 S 0.81261791936580 0.06757705231225 0.91333636962833 32.065 > 2 13 S 0.18738208063420 0.56757705231225 0.08666363037167 32.065 > 3 14 S 0.68738208063420 0.56757705231225 0.08666363037167 32.065 > 3 15 S 0.18738208063420 0.56757705231225 0.41999696370500 32.065 > 3 16 S 0.68738208063420 0.56757705231225 0.41999696370500 32.065 > 3 17 S 0.18738208063420 0.56757705231225 0.75333029703834 32.065 > 3 18 S 0.68738208063420 0.56757705231225 0.75333029703834 32.065 > 3 19 S 0.06261791936580 0.43242294768775 0.25333029703834 32.065 > 4 20 S 0.56261791936580 0.43242294768775 0.25333029703834 32.065 > 4 21 S 0.06261791936580 0.43242294768775 0.58666363037167 32.065 > 4 22 S 0.56261791936580 0.43242294768775 0.58666363037167 32.065 > 4 23 S 0.06261791936580 0.43242294768775 0.91999696370500 32.065 > 4 24 S 0.56261791936580 0.43242294768775 0.91999696370500 32.065 > 4 25 S 0.06261791936580 0.06757705231225 0.25333029703834 32.065 > 5 26 S 0.56261791936580 0.06757705231225 0.25333029703834 32.065 > 5 27 S 0.06261791936580 0.06757705231225 0.58666363037167 32.065 > 5 28 S 0.56261791936580 0.06757705231225 0.58666363037167 32.065 > 5 29 S 0.06261791936580 0.06757705231225 0.91999696370500 32.065 > 5 30 S 0.56261791936580 0.06757705231225 0.91999696370500 32.065 > 5 31 S 0.18738208063420 0.93242294768775 0.08666363037167 32.065 > 6 32 S 0.68738208063420 0.93242294768775 0.08666363037167 32.065 > 6 33 S 0.18738208063420 0.93242294768775 0.41999696370500 32.065 > 6 34 S 0.68738208063420 0.93242294768775 0.41999696370500 32.065 > 6 35 S 0.18738208063420 0.93242294768775 0.75333029703834 32.065 > 6 36 S 0.68738208063420 0.93242294768775 0.75333029703834 32.065 > 6 37 S 0.31261791936580 0.43242294768775 0.24666970296166 32.065 > 7 38 S 0.81261791936580 0.43242294768775 0.24666970296166 32.065 > 7 39 S 0.31261791936580 0.43242294768775 0.58000303629500 32.065 > 7 40 S 0.81261791936580 0.43242294768775 0.58000303629500 32.065 > 7 41 S 0.31261791936580 0.43242294768775 0.91333636962833 32.065 > 7 42 S 0.81261791936580 0.43242294768775 0.91333636962833 32.065 > 7 43 S 0.43738208063420 0.56757705231225 0.08000303629500 32.065 > 8 44 S 0.93738208063420 0.56757705231225 0.08000303629500 32.065 > 8 45 S 0.43738208063420 0.56757705231225 0.41333636962833 32.065 > 8 46 S 0.93738208063420 0.56757705231225 0.41333636962833 32.065 > 8 47 S 0.43738208063420 0.56757705231225 0.74666970296166 32.065 > 8 48 S 0.93738208063420 0.56757705231225 0.74666970296166 32.065 > 8 *49 S 0.44481382467630 0.75000000000000 0.21300498034037 32.065 > 9 50 S 0.94481382467630 0.75000000000000 0.21300498034037 32.065 > 9 51 S 0.44481382467630 0.75000000000000 0.54633831367371 32.065 > 9 52 S 0.94481382467630 0.75000000000000 0.54633831367371 32.065 > 9 53 S 0.44481382467630 0.75000000000000 0.87967164700704 32.065 > 9 54 S 0.94481382467630 0.75000000000000 0.87967164700704 32.065 > 9 55 S 0.30518617532370 0.25000000000000 0.04633831367371 32.065 > 10 56 S 0.80518617532370 0.25000000000000 0.04633831367371 32.065 > 10 57 S 0.30518617532370 0.25000000000000 0.37967164700704 32.065 > 10 58 S 0.80518617532370 0.25000000000000 0.37967164700704 32.065 > 10 59 S 0.30518617532370 0.25000000000000 0.71300498034037 32.065 > 10 60 S 0.80518617532370 0.25000000000000 0.71300498034037 32.065 > 10 61 S 0.19481382467630 0.75000000000000 0.28699501965963 32.065 > 11 62 S 0.69481382467630 0.75000000000000 0.28699501965963 32.065 > 11 63 S 0.19481382467630 0.75000000000000 0.62032835299296 32.065 > 11 64 S 0.69481382467630 0.75000000000000 0.62032835299296 32.065 > 11 65 S 0.19481382467630 0.75000000000000 0.95366168632629 32.065 > 11 66 S 0.69481382467630 0.75000000000000 0.95366168632629 32.065 > 11 67 S 0.05518617532370 0.25000000000000 0.12032835299296 32.065 > 12 68 S 0.55518617532370 0.25000000000000 0.12032835299296 32.065 > 12 69 S 0.05518617532370 0.25000000000000 0.45366168632629 32.065 > 12 70 S 0.55518617532370 0.25000000000000 0.45366168632629 32.065 > 12 71 S 0.05518617532370 0.25000000000000 0.78699501965963 32.065 > 12 72 S 0.55518617532370 0.25000000000000 0.78699501965963 32.065 > 12 *73 S 0.29966624868922 0.75000000000000 0.05745402985271 32.065 > 13 74 S 0.79966624868922 0.75000000000000 0.05745402985271 32.065 > 13 75 S 0.29966624868922 0.75000000000000 0.39078736318605 32.065 > 13 76 S 0.79966624868922 0.75000000000000 0.39078736318605 32.065 > 13 77 S 0.29966624868922 0.75000000000000 0.72412069651938 32.065 > 13 78 S 0.79966624868922 0.75000000000000 0.72412069651938 32.065 > 13 79 S 0.45033375131078 0.25000000000000 0.22412069651938 32.065 > 14 80 S 0.95033375131078 0.25000000000000 0.22412069651938 32.065 > 14 81 S 0.45033375131078 0.25000000000000 0.55745402985271 32.065 > 14 82 S 0.95033375131078 0.25000000000000 0.55745402985271 32.065 > 14 83 S 0.45033375131078 0.25000000000000 0.89078736318605 32.065 > 14 84 S 0.95033375131078 0.25000000000000 0.89078736318605 32.065 > 14 85 S 0.04966624868922 0.75000000000000 0.10921263681395 32.065 > 15 86 S 0.54966624868922 0.75000000000000 0.10921263681395 32.065 > 15 87 S 0.04966624868922 0.75000000000000 0.44254597014729 32.065 > 15 88 S 0.54966624868922 0.75000000000000 0.44254597014729 32.065 > 15 89 S 0.04966624868922 0.75000000000000 0.77587930348062 32.065 > 15 90 S 0.54966624868922 0.75000000000000 0.77587930348062 32.065 > 15 91 S 0.20033375131078 0.25000000000000 0.27587930348062 32.065 > 16 92 S 0.70033375131078 0.25000000000000 0.27587930348062 32.065 > 16 93 S 0.20033375131078 0.25000000000000 0.60921263681395 32.065 > 16 94 S 0.70033375131078 0.25000000000000 0.60921263681395 32.065 > 16 95 S 0.20033375131078 0.25000000000000 0.94254597014729 32.065 > 16 96 S 0.70033375131078 0.25000000000000 0.94254597014729 32.065 > 16 *97 La 0.31466032364012 0.88793977422635 0.24034449106444 138.905 > 17 98 La 0.81466032364012 0.88793977422635 0.24034449106444 138.905 > 17 99 La 0.31466032364012 0.88793977422635 0.57367782439777 138.905 > 17 100 La 0.81466032364012 0.88793977422635 0.57367782439777 138.905 > 17 101 La 0.31466032364012 0.88793977422635 0.90701115773111 138.905 > 17 102 La 0.81466032364012 0.88793977422635 0.90701115773111 138.905 > 17 103 La 0.43533967635988 0.11206022577365 0.07367782439777 138.905 > 18 104 La 0.93533967635988 0.11206022577365 0.07367782439777 138.905 > 18 105 La 0.43533967635988 0.11206022577365 0.40701115773111 138.905 > 18 106 La 0.93533967635988 0.11206022577365 0.40701115773111 138.905 > 18 107 La 0.43533967635988 0.11206022577365 0.74034449106444 138.905 > 18 108 La 0.93533967635988 0.11206022577365 0.74034449106444 138.905 > 18 109 La 0.06466032364012 0.61206022577365 0.25965550893556 138.905 > 19 110 La 0.56466032364012 0.61206022577365 0.25965550893556 138.905 > 19 111 La 0.06466032364012 0.61206022577365 0.59298884226889 138.905 > 19 112 La 0.56466032364012 0.61206022577365 0.59298884226889 138.905 > 19 113 La 0.06466032364012 0.61206022577365 0.92632217560223 138.905 > 19 114 La 0.56466032364012 0.61206022577365 0.92632217560223 138.905 > 19 115 La 0.18533967635988 0.38793977422635 0.09298884226889 138.905 > 20 116 La 0.68533967635988 0.38793977422635 0.09298884226889 138.905 > 20 117 La 0.18533967635988 0.38793977422635 0.42632217560223 138.905 > 20 118 La 0.68533967635988 0.38793977422635 0.42632217560223 138.905 > 20 119 La 0.18533967635988 0.38793977422635 0.75965550893556 138.905 > 20 120 La 0.68533967635988 0.38793977422635 0.75965550893556 138.905 > 20 121 La 0.18533967635988 0.11206022577365 0.09298884226889 138.905 > 21 122 La 0.68533967635988 0.11206022577365 0.09298884226889 138.905 > 21 123 La 0.18533967635988 0.11206022577365 0.42632217560223 138.905 > 21 124 La 0.68533967635988 0.11206022577365 0.42632217560223 138.905 > 21 125 La 0.18533967635988 0.11206022577365 0.75965550893556 138.905 > 21 126 La 0.68533967635988 0.11206022577365 0.75965550893556 138.905 > 21 127 La 0.06466032364012 0.88793977422635 0.25965550893556 138.905 > 22 128 La 0.56466032364012 0.88793977422635 0.25965550893556 138.905 > 22 129 La 0.06466032364012 0.88793977422635 0.59298884226889 138.905 > 22 130 La 0.56466032364012 0.88793977422635 0.59298884226889 138.905 > 22 131 La 0.06466032364012 0.88793977422635 0.92632217560223 138.905 > 22 132 La 0.56466032364012 0.88793977422635 0.92632217560223 138.905 > 22 133 La 0.43533967635988 0.38793977422635 0.07367782439777 138.905 > 23 134 La 0.93533967635988 0.38793977422635 0.07367782439777 138.905 > 23 135 La 0.43533967635988 0.38793977422635 0.40701115773111 138.905 > 23 136 La 0.93533967635988 0.38793977422635 0.40701115773111 138.905 > 23 137 La 0.43533967635988 0.38793977422635 0.74034449106444 138.905 > 23 138 La 0.93533967635988 0.38793977422635 0.74034449106444 138.905 > 23 139 La 0.31466032364012 0.61206022577365 0.24034449106444 138.905 > 24 140 La 0.81466032364012 0.61206022577365 0.24034449106444 138.905 > 24 141 La 0.31466032364012 0.61206022577365 0.57367782439777 138.905 > 24 142 La 0.81466032364012 0.61206022577365 0.57367782439777 138.905 > 24 143 La 0.31466032364012 0.61206022577365 0.90701115773111 138.905 > 24 144 La 0.81466032364012 0.61206022577365 0.90701115773111 138.905 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.2125412 0.0000000 0.0000000 0.0000000 8.2902092 0.0000000 0.0000000 0.0000000 8.8247396 -------------------------- Born effective charges -------------------------- 1 S -2.9760971 -0.0246234 0.2252665 -0.0427777 -2.2748164 0.0410065 0.1458274 -0.1141625 -2.9407632 2 S -2.9760971 -0.0246234 -0.2252665 -0.0427777 -2.2748164 -0.0410065 -0.1458274 0.1141625 -2.9407632 3 S -2.9760971 0.0246234 -0.2252665 0.0427777 -2.2748164 0.0410065 -0.1458274 -0.1141625 -2.9407632 4 S -2.9760971 0.0246234 0.2252665 0.0427777 -2.2748164 -0.0410065 0.1458274 0.1141625 -2.9407632 5 S -2.9760971 -0.0246234 0.2252665 -0.0427777 -2.2748164 0.0410065 0.1458274 -0.1141625 -2.9407632 6 S -2.9760971 -0.0246234 -0.2252665 -0.0427777 -2.2748164 -0.0410065 -0.1458274 0.1141625 -2.9407632 7 S -2.9760971 0.0246234 -0.2252665 0.0427777 -2.2748164 0.0410065 -0.1458274 -0.1141625 -2.9407632 8 S -2.9760971 0.0246234 0.2252665 0.0427777 -2.2748164 -0.0410065 0.1458274 0.1141625 -2.9407632 9 S -2.3189475 0.0000000 -0.6550474 0.0000000 -1.8664181 0.0000000 -0.7730012 0.0000000 -0.9782422 10 S -2.3189475 0.0000000 0.6550474 0.0000000 -1.8664181 0.0000000 0.7730012 0.0000000 -0.9782422 11 S -2.3189475 0.0000000 0.6550474 0.0000000 -1.8664181 0.0000000 0.7730012 0.0000000 -0.9782422 12 S -2.3189475 0.0000000 -0.6550474 0.0000000 -1.8664181 0.0000000 -0.7730012 0.0000000 -0.9782422 13 S 0.0046938 0.0000000 1.1668526 0.0000000 -2.0682352 0.0000000 0.7988013 0.0000000 -1.2750124 14 S 0.0046938 0.0000000 -1.1668526 0.0000000 -2.0682352 0.0000000 -0.7988013 0.0000000 -1.2750124 15 S 0.0046938 0.0000000 -1.1668526 0.0000000 -2.0682352 0.0000000 -0.7988013 0.0000000 -1.2750124 16 S 0.0046938 0.0000000 1.1668526 0.0000000 -2.0682352 0.0000000 0.7988013 0.0000000 -1.2750124 17 La 4.1332239 0.0468208 -0.0422305 0.1118776 4.2421430 -0.2424222 -0.3200637 -0.1387782 4.0673905 18 La 4.1332239 0.0468208 0.0422305 0.1118776 4.2421430 0.2424222 0.3200637 0.1387782 4.0673905 19 La 4.1332239 -0.0468208 0.0422305 -0.1118776 4.2421430 -0.2424222 0.3200637 -0.1387782 4.0673905 20 La 4.1332239 -0.0468208 -0.0422305 -0.1118776 4.2421430 0.2424222 -0.3200637 0.1387782 4.0673905 21 La 4.1332239 0.0468208 -0.0422305 0.1118776 4.2421430 -0.2424222 -0.3200637 -0.1387782 4.0673905 22 La 4.1332239 0.0468208 0.0422305 0.1118776 4.2421430 0.2424222 0.3200637 0.1387782 4.0673905 23 La 4.1332239 -0.0468208 0.0422305 -0.1118776 4.2421430 -0.2424222 0.3200637 -0.1387782 4.0673905 24 La 4.1332239 -0.0468208 -0.0422305 -0.1118776 4.2421430 0.2424222 -0.3200637 0.1387782 4.0673905 ---------------------------------------------------------------------------- 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: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2058 Number of blocks in projector: 2058 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 270 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 270 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 270 Use standard eigh solver. Tree of FC basis block matrices: - (2058, 2030), data: False |-- (270, 266), data: True |-- (270, 266), data: True |-- (270, 266), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (480, 472), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 1.170 Solver_block: 200 / 400 - Time: 0.984 Solver_block: 300 / 400 - Time: 0.951 Solver_block: 400 / 400 - Time: 1.032 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.641 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2058 Number of blocks in projector: 2058 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 270 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 270 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 270 Use standard eigh solver. Tree of FC basis block matrices: - (2058, 2030), data: False |-- (270, 266), data: True |-- (270, 266), data: True |-- (270, 266), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (480, 472), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:51:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:51:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.040882549999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.180977489999997 0.000000000000000 c 0.000000000000000 0.000000000000000 4.082805240000000 Atomic positions (fractional): 1 S 0.87476416126839 0.93242294768775 0.24000910888499 32.065 2 S 0.62523583873161 0.06757705231225 0.74000910888499 32.065 3 S 0.37476416126840 0.56757705231225 0.25999089111501 32.065 4 S 0.12523583873160 0.43242294768775 0.75999089111501 32.065 5 S 0.12523583873160 0.06757705231225 0.75999089111501 32.065 6 S 0.37476416126840 0.93242294768775 0.25999089111501 32.065 7 S 0.62523583873161 0.43242294768775 0.74000910888499 32.065 8 S 0.87476416126839 0.56757705231225 0.24000910888499 32.065 9 S 0.88962764935260 0.75000000000000 0.63901494102112 32.065 10 S 0.61037235064740 0.25000000000000 0.13901494102112 32.065 11 S 0.38962764935260 0.75000000000000 0.86098505897888 32.065 12 S 0.11037235064740 0.25000000000000 0.36098505897888 32.065 13 S 0.59933249737843 0.75000000000000 0.17236208955814 32.065 14 S 0.90066750262157 0.25000000000000 0.67236208955814 32.065 15 S 0.09933249737843 0.75000000000000 0.32763791044186 32.065 16 S 0.40066750262157 0.25000000000000 0.82763791044186 32.065 17 La 0.62932064728024 0.88793977422635 0.72103347319332 138.905 18 La 0.87067935271976 0.11206022577365 0.22103347319332 138.905 19 La 0.12932064728024 0.61206022577365 0.77896652680668 138.905 20 La 0.37067935271976 0.38793977422635 0.27896652680668 138.905 21 La 0.37067935271976 0.11206022577365 0.27896652680668 138.905 22 La 0.12932064728024 0.88793977422635 0.77896652680668 138.905 23 La 0.87067935271976 0.38793977422635 0.22103347319332 138.905 24 La 0.62932064728024 0.61206022577365 0.72103347319332 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.081765099999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.180977489999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.248415720000001 Atomic positions (fractional): 1 S 0.43738208063420 0.93242294768775 0.08000303629500 32.065 > 1 2 S 0.93738208063420 0.93242294768775 0.08000303629500 32.065 > 1 3 S 0.43738208063420 0.93242294768775 0.41333636962833 32.065 > 1 4 S 0.93738208063420 0.93242294768775 0.41333636962833 32.065 > 1 5 S 0.43738208063420 0.93242294768775 0.74666970296166 32.065 > 1 6 S 0.93738208063420 0.93242294768775 0.74666970296166 32.065 > 1 7 S 0.31261791936580 0.06757705231225 0.24666970296166 32.065 > 7 8 S 0.81261791936580 0.06757705231225 0.24666970296166 32.065 > 7 9 S 0.31261791936580 0.06757705231225 0.58000303629500 32.065 > 7 10 S 0.81261791936580 0.06757705231225 0.58000303629500 32.065 > 7 11 S 0.31261791936580 0.06757705231225 0.91333636962833 32.065 > 7 12 S 0.81261791936580 0.06757705231225 0.91333636962833 32.065 > 7 13 S 0.18738208063420 0.56757705231225 0.08666363037167 32.065 > 13 14 S 0.68738208063420 0.56757705231225 0.08666363037167 32.065 > 13 15 S 0.18738208063420 0.56757705231225 0.41999696370500 32.065 > 13 16 S 0.68738208063420 0.56757705231225 0.41999696370500 32.065 > 13 17 S 0.18738208063420 0.56757705231225 0.75333029703834 32.065 > 13 18 S 0.68738208063420 0.56757705231225 0.75333029703834 32.065 > 13 19 S 0.06261791936580 0.43242294768775 0.25333029703834 32.065 > 19 20 S 0.56261791936580 0.43242294768775 0.25333029703834 32.065 > 19 21 S 0.06261791936580 0.43242294768775 0.58666363037167 32.065 > 19 22 S 0.56261791936580 0.43242294768775 0.58666363037167 32.065 > 19 23 S 0.06261791936580 0.43242294768775 0.91999696370500 32.065 > 19 24 S 0.56261791936580 0.43242294768775 0.91999696370500 32.065 > 19 25 S 0.06261791936580 0.06757705231225 0.25333029703834 32.065 > 25 26 S 0.56261791936580 0.06757705231225 0.25333029703834 32.065 > 25 27 S 0.06261791936580 0.06757705231225 0.58666363037167 32.065 > 25 28 S 0.56261791936580 0.06757705231225 0.58666363037167 32.065 > 25 29 S 0.06261791936580 0.06757705231225 0.91999696370500 32.065 > 25 30 S 0.56261791936580 0.06757705231225 0.91999696370500 32.065 > 25 31 S 0.18738208063420 0.93242294768775 0.08666363037167 32.065 > 31 32 S 0.68738208063420 0.93242294768775 0.08666363037167 32.065 > 31 33 S 0.18738208063420 0.93242294768775 0.41999696370500 32.065 > 31 34 S 0.68738208063420 0.93242294768775 0.41999696370500 32.065 > 31 35 S 0.18738208063420 0.93242294768775 0.75333029703834 32.065 > 31 36 S 0.68738208063420 0.93242294768775 0.75333029703834 32.065 > 31 37 S 0.31261791936580 0.43242294768775 0.24666970296166 32.065 > 37 38 S 0.81261791936580 0.43242294768775 0.24666970296166 32.065 > 37 39 S 0.31261791936580 0.43242294768775 0.58000303629500 32.065 > 37 40 S 0.81261791936580 0.43242294768775 0.58000303629500 32.065 > 37 41 S 0.31261791936580 0.43242294768775 0.91333636962833 32.065 > 37 42 S 0.81261791936580 0.43242294768775 0.91333636962833 32.065 > 37 43 S 0.43738208063420 0.56757705231225 0.08000303629500 32.065 > 43 44 S 0.93738208063420 0.56757705231225 0.08000303629500 32.065 > 43 45 S 0.43738208063420 0.56757705231225 0.41333636962833 32.065 > 43 46 S 0.93738208063420 0.56757705231225 0.41333636962833 32.065 > 43 47 S 0.43738208063420 0.56757705231225 0.74666970296166 32.065 > 43 48 S 0.93738208063420 0.56757705231225 0.74666970296166 32.065 > 43 49 S 0.44481382467630 0.75000000000000 0.21300498034037 32.065 > 49 50 S 0.94481382467630 0.75000000000000 0.21300498034037 32.065 > 49 51 S 0.44481382467630 0.75000000000000 0.54633831367371 32.065 > 49 52 S 0.94481382467630 0.75000000000000 0.54633831367371 32.065 > 49 53 S 0.44481382467630 0.75000000000000 0.87967164700704 32.065 > 49 54 S 0.94481382467630 0.75000000000000 0.87967164700704 32.065 > 49 55 S 0.30518617532370 0.25000000000000 0.04633831367371 32.065 > 55 56 S 0.80518617532370 0.25000000000000 0.04633831367371 32.065 > 55 57 S 0.30518617532370 0.25000000000000 0.37967164700704 32.065 > 55 58 S 0.80518617532370 0.25000000000000 0.37967164700704 32.065 > 55 59 S 0.30518617532370 0.25000000000000 0.71300498034037 32.065 > 55 60 S 0.80518617532370 0.25000000000000 0.71300498034037 32.065 > 55 61 S 0.19481382467630 0.75000000000000 0.28699501965963 32.065 > 61 62 S 0.69481382467630 0.75000000000000 0.28699501965963 32.065 > 61 63 S 0.19481382467630 0.75000000000000 0.62032835299296 32.065 > 61 64 S 0.69481382467630 0.75000000000000 0.62032835299296 32.065 > 61 65 S 0.19481382467630 0.75000000000000 0.95366168632629 32.065 > 61 66 S 0.69481382467630 0.75000000000000 0.95366168632629 32.065 > 61 67 S 0.05518617532370 0.25000000000000 0.12032835299296 32.065 > 67 68 S 0.55518617532370 0.25000000000000 0.12032835299296 32.065 > 67 69 S 0.05518617532370 0.25000000000000 0.45366168632629 32.065 > 67 70 S 0.55518617532370 0.25000000000000 0.45366168632629 32.065 > 67 71 S 0.05518617532370 0.25000000000000 0.78699501965963 32.065 > 67 72 S 0.55518617532370 0.25000000000000 0.78699501965963 32.065 > 67 73 S 0.29966624868922 0.75000000000000 0.05745402985271 32.065 > 73 74 S 0.79966624868922 0.75000000000000 0.05745402985271 32.065 > 73 75 S 0.29966624868922 0.75000000000000 0.39078736318605 32.065 > 73 76 S 0.79966624868922 0.75000000000000 0.39078736318605 32.065 > 73 77 S 0.29966624868922 0.75000000000000 0.72412069651938 32.065 > 73 78 S 0.79966624868922 0.75000000000000 0.72412069651938 32.065 > 73 79 S 0.45033375131078 0.25000000000000 0.22412069651938 32.065 > 79 80 S 0.95033375131078 0.25000000000000 0.22412069651938 32.065 > 79 81 S 0.45033375131078 0.25000000000000 0.55745402985271 32.065 > 79 82 S 0.95033375131078 0.25000000000000 0.55745402985271 32.065 > 79 83 S 0.45033375131078 0.25000000000000 0.89078736318605 32.065 > 79 84 S 0.95033375131078 0.25000000000000 0.89078736318605 32.065 > 79 85 S 0.04966624868922 0.75000000000000 0.10921263681395 32.065 > 85 86 S 0.54966624868922 0.75000000000000 0.10921263681395 32.065 > 85 87 S 0.04966624868922 0.75000000000000 0.44254597014729 32.065 > 85 88 S 0.54966624868922 0.75000000000000 0.44254597014729 32.065 > 85 89 S 0.04966624868922 0.75000000000000 0.77587930348062 32.065 > 85 90 S 0.54966624868922 0.75000000000000 0.77587930348062 32.065 > 85 91 S 0.20033375131078 0.25000000000000 0.27587930348062 32.065 > 91 92 S 0.70033375131078 0.25000000000000 0.27587930348062 32.065 > 91 93 S 0.20033375131078 0.25000000000000 0.60921263681395 32.065 > 91 94 S 0.70033375131078 0.25000000000000 0.60921263681395 32.065 > 91 95 S 0.20033375131078 0.25000000000000 0.94254597014729 32.065 > 91 96 S 0.70033375131078 0.25000000000000 0.94254597014729 32.065 > 91 97 La 0.31466032364012 0.88793977422635 0.24034449106444 138.905 > 97 98 La 0.81466032364012 0.88793977422635 0.24034449106444 138.905 > 97 99 La 0.31466032364012 0.88793977422635 0.57367782439777 138.905 > 97 100 La 0.81466032364012 0.88793977422635 0.57367782439777 138.905 > 97 101 La 0.31466032364012 0.88793977422635 0.90701115773111 138.905 > 97 102 La 0.81466032364012 0.88793977422635 0.90701115773111 138.905 > 97 103 La 0.43533967635988 0.11206022577365 0.07367782439777 138.905 > 103 104 La 0.93533967635988 0.11206022577365 0.07367782439777 138.905 > 103 105 La 0.43533967635988 0.11206022577365 0.40701115773111 138.905 > 103 106 La 0.93533967635988 0.11206022577365 0.40701115773111 138.905 > 103 107 La 0.43533967635988 0.11206022577365 0.74034449106444 138.905 > 103 108 La 0.93533967635988 0.11206022577365 0.74034449106444 138.905 > 103 109 La 0.06466032364012 0.61206022577365 0.25965550893556 138.905 > 109 110 La 0.56466032364012 0.61206022577365 0.25965550893556 138.905 > 109 111 La 0.06466032364012 0.61206022577365 0.59298884226889 138.905 > 109 112 La 0.56466032364012 0.61206022577365 0.59298884226889 138.905 > 109 113 La 0.06466032364012 0.61206022577365 0.92632217560223 138.905 > 109 114 La 0.56466032364012 0.61206022577365 0.92632217560223 138.905 > 109 115 La 0.18533967635988 0.38793977422635 0.09298884226889 138.905 > 115 116 La 0.68533967635988 0.38793977422635 0.09298884226889 138.905 > 115 117 La 0.18533967635988 0.38793977422635 0.42632217560223 138.905 > 115 118 La 0.68533967635988 0.38793977422635 0.42632217560223 138.905 > 115 119 La 0.18533967635988 0.38793977422635 0.75965550893556 138.905 > 115 120 La 0.68533967635988 0.38793977422635 0.75965550893556 138.905 > 115 121 La 0.18533967635988 0.11206022577365 0.09298884226889 138.905 > 121 122 La 0.68533967635988 0.11206022577365 0.09298884226889 138.905 > 121 123 La 0.18533967635988 0.11206022577365 0.42632217560223 138.905 > 121 124 La 0.68533967635988 0.11206022577365 0.42632217560223 138.905 > 121 125 La 0.18533967635988 0.11206022577365 0.75965550893556 138.905 > 121 126 La 0.68533967635988 0.11206022577365 0.75965550893556 138.905 > 121 127 La 0.06466032364012 0.88793977422635 0.25965550893556 138.905 > 127 128 La 0.56466032364012 0.88793977422635 0.25965550893556 138.905 > 127 129 La 0.06466032364012 0.88793977422635 0.59298884226889 138.905 > 127 130 La 0.56466032364012 0.88793977422635 0.59298884226889 138.905 > 127 131 La 0.06466032364012 0.88793977422635 0.92632217560223 138.905 > 127 132 La 0.56466032364012 0.88793977422635 0.92632217560223 138.905 > 127 133 La 0.43533967635988 0.38793977422635 0.07367782439777 138.905 > 133 134 La 0.93533967635988 0.38793977422635 0.07367782439777 138.905 > 133 135 La 0.43533967635988 0.38793977422635 0.40701115773111 138.905 > 133 136 La 0.93533967635988 0.38793977422635 0.40701115773111 138.905 > 133 137 La 0.43533967635988 0.38793977422635 0.74034449106444 138.905 > 133 138 La 0.93533967635988 0.38793977422635 0.74034449106444 138.905 > 133 139 La 0.31466032364012 0.61206022577365 0.24034449106444 138.905 > 139 140 La 0.81466032364012 0.61206022577365 0.24034449106444 138.905 > 139 141 La 0.31466032364012 0.61206022577365 0.57367782439777 138.905 > 139 142 La 0.81466032364012 0.61206022577365 0.57367782439777 138.905 > 139 143 La 0.31466032364012 0.61206022577365 0.90701115773111 138.905 > 139 144 La 0.81466032364012 0.61206022577365 0.90701115773111 138.905 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.2125412 0.0000000 0.0000000 0.0000000 8.2902092 0.0000000 0.0000000 0.0000000 8.8247396 -------------------------- Born effective charges -------------------------- 1 S -2.9760971 -0.0246234 0.2252665 -0.0427777 -2.2748164 0.0410065 0.1458274 -0.1141625 -2.9407632 2 S -2.9760971 -0.0246234 -0.2252665 -0.0427777 -2.2748164 -0.0410065 -0.1458274 0.1141625 -2.9407632 3 S -2.9760971 0.0246234 -0.2252665 0.0427777 -2.2748164 0.0410065 -0.1458274 -0.1141625 -2.9407632 4 S -2.9760971 0.0246234 0.2252665 0.0427777 -2.2748164 -0.0410065 0.1458274 0.1141625 -2.9407632 5 S -2.9760971 -0.0246234 0.2252665 -0.0427777 -2.2748164 0.0410065 0.1458274 -0.1141625 -2.9407632 6 S -2.9760971 -0.0246234 -0.2252665 -0.0427777 -2.2748164 -0.0410065 -0.1458274 0.1141625 -2.9407632 7 S -2.9760971 0.0246234 -0.2252665 0.0427777 -2.2748164 0.0410065 -0.1458274 -0.1141625 -2.9407632 8 S -2.9760971 0.0246234 0.2252665 0.0427777 -2.2748164 -0.0410065 0.1458274 0.1141625 -2.9407632 9 S -2.3189475 0.0000000 -0.6550474 0.0000000 -1.8664181 0.0000000 -0.7730012 0.0000000 -0.9782422 10 S -2.3189475 0.0000000 0.6550474 0.0000000 -1.8664181 0.0000000 0.7730012 0.0000000 -0.9782422 11 S -2.3189475 0.0000000 0.6550474 0.0000000 -1.8664181 0.0000000 0.7730012 0.0000000 -0.9782422 12 S -2.3189475 0.0000000 -0.6550474 0.0000000 -1.8664181 0.0000000 -0.7730012 0.0000000 -0.9782422 13 S 0.0046938 0.0000000 1.1668526 0.0000000 -2.0682352 0.0000000 0.7988013 0.0000000 -1.2750124 14 S 0.0046938 0.0000000 -1.1668526 0.0000000 -2.0682352 0.0000000 -0.7988013 0.0000000 -1.2750124 15 S 0.0046938 0.0000000 -1.1668526 0.0000000 -2.0682352 0.0000000 -0.7988013 0.0000000 -1.2750124 16 S 0.0046938 0.0000000 1.1668526 0.0000000 -2.0682352 0.0000000 0.7988013 0.0000000 -1.2750124 17 La 4.1332239 0.0468208 -0.0422305 0.1118776 4.2421430 -0.2424222 -0.3200637 -0.1387782 4.0673905 18 La 4.1332239 0.0468208 0.0422305 0.1118776 4.2421430 0.2424222 0.3200637 0.1387782 4.0673905 19 La 4.1332239 -0.0468208 0.0422305 -0.1118776 4.2421430 -0.2424222 0.3200637 -0.1387782 4.0673905 20 La 4.1332239 -0.0468208 -0.0422305 -0.1118776 4.2421430 0.2424222 -0.3200637 0.1387782 4.0673905 21 La 4.1332239 0.0468208 -0.0422305 0.1118776 4.2421430 -0.2424222 -0.3200637 -0.1387782 4.0673905 22 La 4.1332239 0.0468208 0.0422305 0.1118776 4.2421430 0.2424222 0.3200637 0.1387782 4.0673905 23 La 4.1332239 -0.0468208 0.0422305 -0.1118776 4.2421430 -0.2424222 0.3200637 -0.1387782 4.0673905 24 La 4.1332239 -0.0468208 -0.0422305 -0.1118776 4.2421430 0.2424222 -0.3200637 0.1387782 4.0673905 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 2026-01-07 18:52:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:52:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.040882549999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.180977489999997 0.000000000000000 c 0.000000000000000 0.000000000000000 4.082805240000000 Atomic positions (fractional): 1 S 0.87476416126839 0.93242294768775 0.24000910888499 32.065 2 S 0.62523583873161 0.06757705231225 0.74000910888499 32.065 3 S 0.37476416126840 0.56757705231225 0.25999089111501 32.065 4 S 0.12523583873160 0.43242294768775 0.75999089111501 32.065 5 S 0.12523583873160 0.06757705231225 0.75999089111501 32.065 6 S 0.37476416126840 0.93242294768775 0.25999089111501 32.065 7 S 0.62523583873161 0.43242294768775 0.74000910888499 32.065 8 S 0.87476416126839 0.56757705231225 0.24000910888499 32.065 9 S 0.88962764935260 0.75000000000000 0.63901494102112 32.065 10 S 0.61037235064740 0.25000000000000 0.13901494102112 32.065 11 S 0.38962764935260 0.75000000000000 0.86098505897888 32.065 12 S 0.11037235064740 0.25000000000000 0.36098505897888 32.065 13 S 0.59933249737843 0.75000000000000 0.17236208955814 32.065 14 S 0.90066750262157 0.25000000000000 0.67236208955814 32.065 15 S 0.09933249737843 0.75000000000000 0.32763791044186 32.065 16 S 0.40066750262157 0.25000000000000 0.82763791044186 32.065 17 La 0.62932064728024 0.88793977422635 0.72103347319332 138.905 18 La 0.87067935271976 0.11206022577365 0.22103347319332 138.905 19 La 0.12932064728024 0.61206022577365 0.77896652680668 138.905 20 La 0.37067935271976 0.38793977422635 0.27896652680668 138.905 21 La 0.37067935271976 0.11206022577365 0.27896652680668 138.905 22 La 0.12932064728024 0.88793977422635 0.77896652680668 138.905 23 La 0.87067935271976 0.38793977422635 0.22103347319332 138.905 24 La 0.62932064728024 0.61206022577365 0.72103347319332 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.081765099999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.180977489999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.248415720000001 Atomic positions (fractional): 1 S 0.43738208063420 0.93242294768775 0.08000303629500 32.065 > 1 2 S 0.93738208063420 0.93242294768775 0.08000303629500 32.065 > 1 3 S 0.43738208063420 0.93242294768775 0.41333636962833 32.065 > 1 4 S 0.93738208063420 0.93242294768775 0.41333636962833 32.065 > 1 5 S 0.43738208063420 0.93242294768775 0.74666970296166 32.065 > 1 6 S 0.93738208063420 0.93242294768775 0.74666970296166 32.065 > 1 7 S 0.31261791936580 0.06757705231225 0.24666970296166 32.065 > 7 8 S 0.81261791936580 0.06757705231225 0.24666970296166 32.065 > 7 9 S 0.31261791936580 0.06757705231225 0.58000303629500 32.065 > 7 10 S 0.81261791936580 0.06757705231225 0.58000303629500 32.065 > 7 11 S 0.31261791936580 0.06757705231225 0.91333636962833 32.065 > 7 12 S 0.81261791936580 0.06757705231225 0.91333636962833 32.065 > 7 13 S 0.18738208063420 0.56757705231225 0.08666363037167 32.065 > 13 14 S 0.68738208063420 0.56757705231225 0.08666363037167 32.065 > 13 15 S 0.18738208063420 0.56757705231225 0.41999696370500 32.065 > 13 16 S 0.68738208063420 0.56757705231225 0.41999696370500 32.065 > 13 17 S 0.18738208063420 0.56757705231225 0.75333029703834 32.065 > 13 18 S 0.68738208063420 0.56757705231225 0.75333029703834 32.065 > 13 19 S 0.06261791936580 0.43242294768775 0.25333029703834 32.065 > 19 20 S 0.56261791936580 0.43242294768775 0.25333029703834 32.065 > 19 21 S 0.06261791936580 0.43242294768775 0.58666363037167 32.065 > 19 22 S 0.56261791936580 0.43242294768775 0.58666363037167 32.065 > 19 23 S 0.06261791936580 0.43242294768775 0.91999696370500 32.065 > 19 24 S 0.56261791936580 0.43242294768775 0.91999696370500 32.065 > 19 25 S 0.06261791936580 0.06757705231225 0.25333029703834 32.065 > 25 26 S 0.56261791936580 0.06757705231225 0.25333029703834 32.065 > 25 27 S 0.06261791936580 0.06757705231225 0.58666363037167 32.065 > 25 28 S 0.56261791936580 0.06757705231225 0.58666363037167 32.065 > 25 29 S 0.06261791936580 0.06757705231225 0.91999696370500 32.065 > 25 30 S 0.56261791936580 0.06757705231225 0.91999696370500 32.065 > 25 31 S 0.18738208063420 0.93242294768775 0.08666363037167 32.065 > 31 32 S 0.68738208063420 0.93242294768775 0.08666363037167 32.065 > 31 33 S 0.18738208063420 0.93242294768775 0.41999696370500 32.065 > 31 34 S 0.68738208063420 0.93242294768775 0.41999696370500 32.065 > 31 35 S 0.18738208063420 0.93242294768775 0.75333029703834 32.065 > 31 36 S 0.68738208063420 0.93242294768775 0.75333029703834 32.065 > 31 37 S 0.31261791936580 0.43242294768775 0.24666970296166 32.065 > 37 38 S 0.81261791936580 0.43242294768775 0.24666970296166 32.065 > 37 39 S 0.31261791936580 0.43242294768775 0.58000303629500 32.065 > 37 40 S 0.81261791936580 0.43242294768775 0.58000303629500 32.065 > 37 41 S 0.31261791936580 0.43242294768775 0.91333636962833 32.065 > 37 42 S 0.81261791936580 0.43242294768775 0.91333636962833 32.065 > 37 43 S 0.43738208063420 0.56757705231225 0.08000303629500 32.065 > 43 44 S 0.93738208063420 0.56757705231225 0.08000303629500 32.065 > 43 45 S 0.43738208063420 0.56757705231225 0.41333636962833 32.065 > 43 46 S 0.93738208063420 0.56757705231225 0.41333636962833 32.065 > 43 47 S 0.43738208063420 0.56757705231225 0.74666970296166 32.065 > 43 48 S 0.93738208063420 0.56757705231225 0.74666970296166 32.065 > 43 49 S 0.44481382467630 0.75000000000000 0.21300498034037 32.065 > 49 50 S 0.94481382467630 0.75000000000000 0.21300498034037 32.065 > 49 51 S 0.44481382467630 0.75000000000000 0.54633831367371 32.065 > 49 52 S 0.94481382467630 0.75000000000000 0.54633831367371 32.065 > 49 53 S 0.44481382467630 0.75000000000000 0.87967164700704 32.065 > 49 54 S 0.94481382467630 0.75000000000000 0.87967164700704 32.065 > 49 55 S 0.30518617532370 0.25000000000000 0.04633831367371 32.065 > 55 56 S 0.80518617532370 0.25000000000000 0.04633831367371 32.065 > 55 57 S 0.30518617532370 0.25000000000000 0.37967164700704 32.065 > 55 58 S 0.80518617532370 0.25000000000000 0.37967164700704 32.065 > 55 59 S 0.30518617532370 0.25000000000000 0.71300498034037 32.065 > 55 60 S 0.80518617532370 0.25000000000000 0.71300498034037 32.065 > 55 61 S 0.19481382467630 0.75000000000000 0.28699501965963 32.065 > 61 62 S 0.69481382467630 0.75000000000000 0.28699501965963 32.065 > 61 63 S 0.19481382467630 0.75000000000000 0.62032835299296 32.065 > 61 64 S 0.69481382467630 0.75000000000000 0.62032835299296 32.065 > 61 65 S 0.19481382467630 0.75000000000000 0.95366168632629 32.065 > 61 66 S 0.69481382467630 0.75000000000000 0.95366168632629 32.065 > 61 67 S 0.05518617532370 0.25000000000000 0.12032835299296 32.065 > 67 68 S 0.55518617532370 0.25000000000000 0.12032835299296 32.065 > 67 69 S 0.05518617532370 0.25000000000000 0.45366168632629 32.065 > 67 70 S 0.55518617532370 0.25000000000000 0.45366168632629 32.065 > 67 71 S 0.05518617532370 0.25000000000000 0.78699501965963 32.065 > 67 72 S 0.55518617532370 0.25000000000000 0.78699501965963 32.065 > 67 73 S 0.29966624868922 0.75000000000000 0.05745402985271 32.065 > 73 74 S 0.79966624868922 0.75000000000000 0.05745402985271 32.065 > 73 75 S 0.29966624868922 0.75000000000000 0.39078736318605 32.065 > 73 76 S 0.79966624868922 0.75000000000000 0.39078736318605 32.065 > 73 77 S 0.29966624868922 0.75000000000000 0.72412069651938 32.065 > 73 78 S 0.79966624868922 0.75000000000000 0.72412069651938 32.065 > 73 79 S 0.45033375131078 0.25000000000000 0.22412069651938 32.065 > 79 80 S 0.95033375131078 0.25000000000000 0.22412069651938 32.065 > 79 81 S 0.45033375131078 0.25000000000000 0.55745402985271 32.065 > 79 82 S 0.95033375131078 0.25000000000000 0.55745402985271 32.065 > 79 83 S 0.45033375131078 0.25000000000000 0.89078736318605 32.065 > 79 84 S 0.95033375131078 0.25000000000000 0.89078736318605 32.065 > 79 85 S 0.04966624868922 0.75000000000000 0.10921263681395 32.065 > 85 86 S 0.54966624868922 0.75000000000000 0.10921263681395 32.065 > 85 87 S 0.04966624868922 0.75000000000000 0.44254597014729 32.065 > 85 88 S 0.54966624868922 0.75000000000000 0.44254597014729 32.065 > 85 89 S 0.04966624868922 0.75000000000000 0.77587930348062 32.065 > 85 90 S 0.54966624868922 0.75000000000000 0.77587930348062 32.065 > 85 91 S 0.20033375131078 0.25000000000000 0.27587930348062 32.065 > 91 92 S 0.70033375131078 0.25000000000000 0.27587930348062 32.065 > 91 93 S 0.20033375131078 0.25000000000000 0.60921263681395 32.065 > 91 94 S 0.70033375131078 0.25000000000000 0.60921263681395 32.065 > 91 95 S 0.20033375131078 0.25000000000000 0.94254597014729 32.065 > 91 96 S 0.70033375131078 0.25000000000000 0.94254597014729 32.065 > 91 97 La 0.31466032364012 0.88793977422635 0.24034449106444 138.905 > 97 98 La 0.81466032364012 0.88793977422635 0.24034449106444 138.905 > 97 99 La 0.31466032364012 0.88793977422635 0.57367782439777 138.905 > 97 100 La 0.81466032364012 0.88793977422635 0.57367782439777 138.905 > 97 101 La 0.31466032364012 0.88793977422635 0.90701115773111 138.905 > 97 102 La 0.81466032364012 0.88793977422635 0.90701115773111 138.905 > 97 103 La 0.43533967635988 0.11206022577365 0.07367782439777 138.905 > 103 104 La 0.93533967635988 0.11206022577365 0.07367782439777 138.905 > 103 105 La 0.43533967635988 0.11206022577365 0.40701115773111 138.905 > 103 106 La 0.93533967635988 0.11206022577365 0.40701115773111 138.905 > 103 107 La 0.43533967635988 0.11206022577365 0.74034449106444 138.905 > 103 108 La 0.93533967635988 0.11206022577365 0.74034449106444 138.905 > 103 109 La 0.06466032364012 0.61206022577365 0.25965550893556 138.905 > 109 110 La 0.56466032364012 0.61206022577365 0.25965550893556 138.905 > 109 111 La 0.06466032364012 0.61206022577365 0.59298884226889 138.905 > 109 112 La 0.56466032364012 0.61206022577365 0.59298884226889 138.905 > 109 113 La 0.06466032364012 0.61206022577365 0.92632217560223 138.905 > 109 114 La 0.56466032364012 0.61206022577365 0.92632217560223 138.905 > 109 115 La 0.18533967635988 0.38793977422635 0.09298884226889 138.905 > 115 116 La 0.68533967635988 0.38793977422635 0.09298884226889 138.905 > 115 117 La 0.18533967635988 0.38793977422635 0.42632217560223 138.905 > 115 118 La 0.68533967635988 0.38793977422635 0.42632217560223 138.905 > 115 119 La 0.18533967635988 0.38793977422635 0.75965550893556 138.905 > 115 120 La 0.68533967635988 0.38793977422635 0.75965550893556 138.905 > 115 121 La 0.18533967635988 0.11206022577365 0.09298884226889 138.905 > 121 122 La 0.68533967635988 0.11206022577365 0.09298884226889 138.905 > 121 123 La 0.18533967635988 0.11206022577365 0.42632217560223 138.905 > 121 124 La 0.68533967635988 0.11206022577365 0.42632217560223 138.905 > 121 125 La 0.18533967635988 0.11206022577365 0.75965550893556 138.905 > 121 126 La 0.68533967635988 0.11206022577365 0.75965550893556 138.905 > 121 127 La 0.06466032364012 0.88793977422635 0.25965550893556 138.905 > 127 128 La 0.56466032364012 0.88793977422635 0.25965550893556 138.905 > 127 129 La 0.06466032364012 0.88793977422635 0.59298884226889 138.905 > 127 130 La 0.56466032364012 0.88793977422635 0.59298884226889 138.905 > 127 131 La 0.06466032364012 0.88793977422635 0.92632217560223 138.905 > 127 132 La 0.56466032364012 0.88793977422635 0.92632217560223 138.905 > 127 133 La 0.43533967635988 0.38793977422635 0.07367782439777 138.905 > 133 134 La 0.93533967635988 0.38793977422635 0.07367782439777 138.905 > 133 135 La 0.43533967635988 0.38793977422635 0.40701115773111 138.905 > 133 136 La 0.93533967635988 0.38793977422635 0.40701115773111 138.905 > 133 137 La 0.43533967635988 0.38793977422635 0.74034449106444 138.905 > 133 138 La 0.93533967635988 0.38793977422635 0.74034449106444 138.905 > 133 139 La 0.31466032364012 0.61206022577365 0.24034449106444 138.905 > 139 140 La 0.81466032364012 0.61206022577365 0.24034449106444 138.905 > 139 141 La 0.31466032364012 0.61206022577365 0.57367782439777 138.905 > 139 142 La 0.81466032364012 0.61206022577365 0.57367782439777 138.905 > 139 143 La 0.31466032364012 0.61206022577365 0.90701115773111 138.905 > 139 144 La 0.81466032364012 0.61206022577365 0.90701115773111 138.905 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.2125412 0.0000000 0.0000000 0.0000000 8.2902092 0.0000000 0.0000000 0.0000000 8.8247396 -------------------------- Born effective charges -------------------------- 1 S -2.9760971 -0.0246234 0.2252665 -0.0427777 -2.2748164 0.0410065 0.1458274 -0.1141625 -2.9407632 2 S -2.9760971 -0.0246234 -0.2252665 -0.0427777 -2.2748164 -0.0410065 -0.1458274 0.1141625 -2.9407632 3 S -2.9760971 0.0246234 -0.2252665 0.0427777 -2.2748164 0.0410065 -0.1458274 -0.1141625 -2.9407632 4 S -2.9760971 0.0246234 0.2252665 0.0427777 -2.2748164 -0.0410065 0.1458274 0.1141625 -2.9407632 5 S -2.9760971 -0.0246234 0.2252665 -0.0427777 -2.2748164 0.0410065 0.1458274 -0.1141625 -2.9407632 6 S -2.9760971 -0.0246234 -0.2252665 -0.0427777 -2.2748164 -0.0410065 -0.1458274 0.1141625 -2.9407632 7 S -2.9760971 0.0246234 -0.2252665 0.0427777 -2.2748164 0.0410065 -0.1458274 -0.1141625 -2.9407632 8 S -2.9760971 0.0246234 0.2252665 0.0427777 -2.2748164 -0.0410065 0.1458274 0.1141625 -2.9407632 9 S -2.3189475 0.0000000 -0.6550474 0.0000000 -1.8664181 0.0000000 -0.7730012 0.0000000 -0.9782422 10 S -2.3189475 0.0000000 0.6550474 0.0000000 -1.8664181 0.0000000 0.7730012 0.0000000 -0.9782422 11 S -2.3189475 0.0000000 0.6550474 0.0000000 -1.8664181 0.0000000 0.7730012 0.0000000 -0.9782422 12 S -2.3189475 0.0000000 -0.6550474 0.0000000 -1.8664181 0.0000000 -0.7730012 0.0000000 -0.9782422 13 S 0.0046938 0.0000000 1.1668526 0.0000000 -2.0682352 0.0000000 0.7988013 0.0000000 -1.2750124 14 S 0.0046938 0.0000000 -1.1668526 0.0000000 -2.0682352 0.0000000 -0.7988013 0.0000000 -1.2750124 15 S 0.0046938 0.0000000 -1.1668526 0.0000000 -2.0682352 0.0000000 -0.7988013 0.0000000 -1.2750124 16 S 0.0046938 0.0000000 1.1668526 0.0000000 -2.0682352 0.0000000 0.7988013 0.0000000 -1.2750124 17 La 4.1332239 0.0468208 -0.0422305 0.1118776 4.2421430 -0.2424222 -0.3200637 -0.1387782 4.0673905 18 La 4.1332239 0.0468208 0.0422305 0.1118776 4.2421430 0.2424222 0.3200637 0.1387782 4.0673905 19 La 4.1332239 -0.0468208 0.0422305 -0.1118776 4.2421430 -0.2424222 0.3200637 -0.1387782 4.0673905 20 La 4.1332239 -0.0468208 -0.0422305 -0.1118776 4.2421430 0.2424222 -0.3200637 0.1387782 4.0673905 21 La 4.1332239 0.0468208 -0.0422305 0.1118776 4.2421430 -0.2424222 -0.3200637 -0.1387782 4.0673905 22 La 4.1332239 0.0468208 0.0422305 0.1118776 4.2421430 0.2424222 0.3200637 0.1387782 4.0673905 23 La 4.1332239 -0.0468208 0.0422305 -0.1118776 4.2421430 -0.2424222 0.3200637 -0.1387782 4.0673905 24 La 4.1332239 -0.0468208 -0.0422305 -0.1118776 4.2421430 0.2424222 -0.3200637 0.1387782 4.0673905 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 3 12 ] 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: 0.51, Number of G-points: 313, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 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 1.527 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 4.202 ( 0.000 0.000 0.000) 0.000 4.440 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.861 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.052 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.316 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.512 ( 0.000 0.000 0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 5.968 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.512 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.982 ( 0.000 0.000 0.000) 0.000 6.983 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.250 ( 0.000 0.000 0.000) 0.000 7.363 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 7.774 ( 0.000 0.000 0.000) 0.000 7.801 ( 0.000 0.000 0.000) 0.000 7.815 ( 0.000 0.000 0.000) 0.000 7.858 ( 0.000 0.000 0.000) 0.000 7.863 ( 0.000 0.000 0.000) 0.000 7.909 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.356 ( 0.000 0.000 0.000) 0.000 8.442 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.635 ( 0.000 0.000 0.000) 0.000 8.655 ( 0.000 0.000 0.000) 0.000 8.655 ( 0.000 0.000 0.000) 0.000 12.174 ( 0.000 0.000 0.000) 0.000 12.185 ( 0.000 0.000 0.000) 0.000 12.244 ( 0.000 0.000 0.000) 0.000 12.272 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 27.137 0.000 0.000) 27.137 0.674 ( 31.137 0.000 0.000) 31.137 1.082 ( 50.514 0.000 0.000) 50.514 1.634 ( 9.547 0.000 0.000) 9.547 1.679 ( 8.083 0.000 0.000) 8.083 1.756 ( 13.608 0.000 0.000) 13.608 1.819 ( 21.243 0.000 0.000) 21.243 2.165 ( -0.415 0.000 0.000) 0.415 2.402 ( -6.581 0.000 0.000) 6.581 2.428 ( -7.640 0.000 0.000) 7.640 2.464 ( 12.474 0.000 0.000) 12.474 2.486 ( -0.977 0.000 0.000) 0.977 2.635 ( -2.918 0.000 0.000) 2.918 2.672 ( -3.075 0.000 0.000) 3.075 2.739 ( -3.212 0.000 0.000) 3.212 2.763 ( -0.809 0.000 0.000) 0.809 2.958 ( 8.541 0.000 0.000) 8.541 3.073 ( 0.805 0.000 0.000) 0.805 3.136 ( 9.064 0.000 0.000) 9.064 3.811 ( -1.712 0.000 0.000) 1.712 3.987 ( 9.043 0.000 0.000) 9.043 4.100 ( 9.698 0.000 0.000) 9.698 4.175 ( -3.695 0.000 0.000) 3.695 4.399 ( -10.160 0.000 0.000) 10.160 4.447 ( 0.385 0.000 0.000) 0.385 4.589 ( -9.723 0.000 0.000) 9.723 4.595 ( -14.742 0.000 0.000) 14.742 4.695 ( 2.923 0.000 0.000) 2.923 4.781 ( -9.163 0.000 0.000) 9.163 4.981 ( 1.672 0.000 0.000) 1.672 5.024 ( -2.198 0.000 0.000) 2.198 5.024 ( -1.017 0.000 0.000) 1.017 5.065 ( -4.552 0.000 0.000) 4.552 5.268 ( -1.522 0.000 0.000) 1.522 5.310 ( 1.279 0.000 0.000) 1.279 5.342 ( 2.052 0.000 0.000) 2.052 5.368 ( -1.026 0.000 0.000) 1.026 5.484 ( -2.399 0.000 0.000) 2.399 5.909 ( -0.751 0.000 0.000) 0.751 5.942 ( -0.817 0.000 0.000) 0.817 5.952 ( 0.776 0.000 0.000) 0.776 5.975 ( 0.547 0.000 0.000) 0.547 6.248 ( 2.015 0.000 0.000) 2.015 6.496 ( 0.191 0.000 0.000) 0.191 6.620 ( 5.007 0.000 0.000) 5.007 6.676 ( -12.602 0.000 0.000) 12.602 6.761 ( -0.556 0.000 0.000) 0.556 7.017 ( -3.872 0.000 0.000) 3.872 7.044 ( 4.717 0.000 0.000) 4.717 7.133 ( -5.654 0.000 0.000) 5.654 7.259 ( 5.689 0.000 0.000) 5.689 7.269 ( -8.875 0.000 0.000) 8.875 7.633 ( 0.279 0.000 0.000) 0.279 7.672 ( 2.157 0.000 0.000) 2.157 7.783 ( -1.715 0.000 0.000) 1.715 7.794 ( 6.742 0.000 0.000) 6.742 7.798 ( -1.356 0.000 0.000) 1.356 7.846 ( -1.095 0.000 0.000) 1.095 7.906 ( 3.465 0.000 0.000) 3.465 7.941 ( 2.891 0.000 0.000) 2.891 8.330 ( -0.746 0.000 0.000) 0.746 8.365 ( 1.938 0.000 0.000) 1.938 8.420 ( 2.624 0.000 0.000) 2.624 8.462 ( 1.807 0.000 0.000) 1.807 8.484 ( 0.336 0.000 0.000) 0.336 8.624 ( -2.278 0.000 0.000) 2.278 8.643 ( 0.700 0.000 0.000) 0.700 8.663 ( 0.249 0.000 0.000) 0.249 12.168 ( -0.369 0.000 0.000) 0.369 12.188 ( 0.247 0.000 0.000) 0.247 12.269 ( -0.517 0.000 0.000) 0.517 12.373 ( -3.059 0.000 0.000) 3.059 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 25.252 0.000 0.000) 25.252 1.269 ( 25.827 0.000 0.000) 25.827 1.872 ( 9.395 0.000 0.000) 9.395 1.876 ( 11.898 0.000 0.000) 11.898 1.941 ( 15.709 0.000 0.000) 15.709 2.009 ( -14.206 0.000 0.000) 14.206 2.061 ( 13.359 0.000 0.000) 13.359 2.101 ( 2.134 0.000 0.000) 2.134 2.358 ( 16.193 0.000 0.000) 16.193 2.379 ( 3.490 0.000 0.000) 3.490 2.456 ( -7.263 0.000 0.000) 7.263 2.564 ( 8.492 0.000 0.000) 8.492 2.600 ( -0.206 0.000 0.000) 0.206 2.624 ( -7.690 0.000 0.000) 7.690 2.627 ( -5.325 0.000 0.000) 5.325 3.043 ( 25.504 0.000 0.000) 25.504 3.145 ( 7.855 0.000 0.000) 7.855 3.190 ( 14.457 0.000 0.000) 14.457 3.422 ( 18.194 0.000 0.000) 18.194 3.723 ( -6.194 0.000 0.000) 6.194 3.937 ( -21.129 0.000 0.000) 21.129 4.087 ( -19.786 0.000 0.000) 19.786 4.186 ( 8.454 0.000 0.000) 8.454 4.220 ( -19.865 0.000 0.000) 19.865 4.288 ( -18.667 0.000 0.000) 18.667 4.333 ( 10.669 0.000 0.000) 10.669 4.461 ( -3.280 0.000 0.000) 3.280 4.525 ( -8.397 0.000 0.000) 8.397 4.790 ( 5.801 0.000 0.000) 5.801 4.997 ( -2.876 0.000 0.000) 2.876 5.002 ( 1.259 0.000 0.000) 1.259 5.019 ( 1.563 0.000 0.000) 1.563 5.021 ( 0.656 0.000 0.000) 0.656 5.203 ( -4.657 0.000 0.000) 4.657 5.329 ( 0.532 0.000 0.000) 0.532 5.350 ( -0.724 0.000 0.000) 0.724 5.379 ( 1.112 0.000 0.000) 1.112 5.428 ( -2.608 0.000 0.000) 2.608 5.896 ( -0.249 0.000 0.000) 0.249 5.922 ( -1.087 0.000 0.000) 1.087 5.972 ( 1.044 0.000 0.000) 1.044 5.987 ( 0.476 0.000 0.000) 0.476 6.301 ( 2.998 0.000 0.000) 2.998 6.478 ( -6.807 0.000 0.000) 6.807 6.540 ( 4.403 0.000 0.000) 4.403 6.735 ( 5.916 0.000 0.000) 5.916 6.774 ( 2.047 0.000 0.000) 2.047 6.892 ( -8.559 0.000 0.000) 8.559 6.982 ( -7.340 0.000 0.000) 7.340 7.041 ( -10.879 0.000 0.000) 10.879 7.153 ( 5.364 0.000 0.000) 5.364 7.309 ( -0.796 0.000 0.000) 0.796 7.643 ( 0.985 0.000 0.000) 0.985 7.735 ( -2.713 0.000 0.000) 2.713 7.743 ( 4.601 0.000 0.000) 4.601 7.781 ( -0.032 0.000 0.000) 0.032 7.818 ( -1.400 0.000 0.000) 1.400 7.896 ( 0.960 0.000 0.000) 0.960 7.983 ( 4.243 0.000 0.000) 4.243 8.011 ( 3.195 0.000 0.000) 3.195 8.348 ( 2.193 0.000 0.000) 2.193 8.399 ( 0.871 0.000 0.000) 0.871 8.482 ( 2.856 0.000 0.000) 2.856 8.490 ( 0.295 0.000 0.000) 0.295 8.504 ( 1.814 0.000 0.000) 1.814 8.564 ( -3.230 0.000 0.000) 3.230 8.660 ( 0.857 0.000 0.000) 0.857 8.670 ( 0.370 0.000 0.000) 0.370 12.167 ( 0.517 0.000 0.000) 0.517 12.199 ( 0.943 0.000 0.000) 0.943 12.242 ( -2.089 0.000 0.000) 2.089 12.297 ( -3.755 0.000 0.000) 3.755 ======================= Grid point 3 (4/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -21.716 0.000 0.000) 21.716 1.606 ( 21.716 0.000 0.000) 21.716 1.736 ( -18.994 0.000 0.000) 18.994 1.736 ( 18.994 0.000 0.000) 18.994 2.042 ( -6.725 0.000 0.000) 6.725 2.042 ( 6.725 0.000 0.000) 6.725 2.132 ( -8.646 0.000 0.000) 8.646 2.132 ( 8.646 0.000 0.000) 8.646 2.435 ( -6.749 0.000 0.000) 6.749 2.435 ( 6.749 0.000 0.000) 6.749 2.502 ( -5.221 0.000 0.000) 5.221 2.502 ( 5.221 0.000 0.000) 5.221 2.617 ( -0.672 0.000 0.000) 0.672 2.617 ( 0.672 0.000 0.000) 0.672 3.029 ( -27.323 0.000 0.000) 27.323 3.029 ( 27.323 0.000 0.000) 27.323 3.600 ( -26.381 0.000 0.000) 26.381 3.600 ( 26.381 0.000 0.000) 26.381 3.603 ( -2.317 0.000 0.000) 2.317 3.603 ( 2.317 0.000 0.000) 2.317 3.697 ( -26.649 0.000 0.000) 26.649 3.697 ( 26.649 0.000 0.000) 26.649 3.854 ( -22.140 0.000 0.000) 22.140 3.854 ( 22.140 0.000 0.000) 22.140 4.331 ( -6.014 0.000 0.000) 6.014 4.331 ( 6.014 0.000 0.000) 6.014 4.476 ( -3.024 0.000 0.000) 3.024 4.476 ( 3.024 0.000 0.000) 3.024 4.911 ( -5.436 0.000 0.000) 5.436 4.911 ( 5.436 0.000 0.000) 5.436 5.035 ( -0.148 0.000 0.000) 0.148 5.035 ( 0.148 0.000 0.000) 0.148 5.087 ( -5.946 0.000 0.000) 5.946 5.087 ( 5.946 0.000 0.000) 5.946 5.337 ( -0.450 0.000 0.000) 0.450 5.337 ( 0.450 0.000 0.000) 0.450 5.393 ( -0.754 0.000 0.000) 0.754 5.393 ( 0.754 0.000 0.000) 0.754 5.902 ( -0.714 0.000 0.000) 0.714 5.902 ( 0.714 0.000 0.000) 0.714 5.988 ( -0.392 0.000 0.000) 0.392 5.988 ( 0.392 0.000 0.000) 0.392 6.372 ( -3.943 0.000 0.000) 3.943 6.372 ( 3.943 0.000 0.000) 3.943 6.686 ( -9.493 0.000 0.000) 9.493 6.686 ( 9.493 0.000 0.000) 9.493 6.850 ( -5.193 0.000 0.000) 5.193 6.850 ( 5.193 0.000 0.000) 5.193 6.865 ( -6.832 0.000 0.000) 6.832 6.865 ( 6.832 0.000 0.000) 6.832 7.253 ( -4.056 0.000 0.000) 4.056 7.253 ( 4.056 0.000 0.000) 4.056 7.679 ( -2.424 0.000 0.000) 2.424 7.679 ( 2.424 0.000 0.000) 2.424 7.793 ( -0.992 0.000 0.000) 0.992 7.793 ( 0.992 0.000 0.000) 0.992 7.846 ( -4.575 0.000 0.000) 4.575 7.846 ( 4.575 0.000 0.000) 4.575 8.044 ( -0.672 0.000 0.000) 0.672 8.044 ( 0.672 0.000 0.000) 0.672 8.392 ( -1.487 0.000 0.000) 1.487 8.392 ( 1.487 0.000 0.000) 1.487 8.508 ( -1.798 0.000 0.000) 1.798 8.508 ( 1.798 0.000 0.000) 1.798 8.520 ( -0.542 0.000 0.000) 0.542 8.520 ( 0.542 0.000 0.000) 0.542 8.672 ( -0.235 0.000 0.000) 0.235 8.672 ( 0.235 0.000 0.000) 0.235 12.194 ( -2.054 0.000 0.000) 2.054 12.194 ( 2.054 0.000 0.000) 2.054 12.232 ( -2.374 0.000 0.000) 2.374 12.232 ( 2.374 0.000 0.000) 2.374 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 26.772 0.000) 26.772 0.564 ( 0.000 26.909 0.000) 26.909 1.092 ( 0.000 -24.411 0.000) 24.411 1.092 ( 0.000 -1.567 0.000) 1.567 1.115 ( 0.000 29.421 0.000) 29.421 1.907 ( 0.000 13.260 0.000) 13.260 1.956 ( 0.000 15.556 0.000) 15.556 2.100 ( 0.000 -5.690 0.000) 5.690 2.140 ( 0.000 -46.379 0.000) 46.379 2.206 ( 0.000 -8.858 0.000) 8.858 2.487 ( 0.000 0.343 0.000) 0.343 2.496 ( 0.000 -0.584 0.000) 0.584 2.586 ( 0.000 4.863 0.000) 4.863 2.702 ( 0.000 -5.428 0.000) 5.428 2.724 ( 0.000 3.528 0.000) 3.528 2.759 ( 0.000 1.765 0.000) 1.765 2.804 ( 0.000 -2.125 0.000) 2.125 2.807 ( 0.000 -3.663 0.000) 3.663 3.620 ( 0.000 17.550 0.000) 17.550 3.775 ( 0.000 -1.854 0.000) 1.854 3.878 ( 0.000 3.400 0.000) 3.400 3.962 ( 0.000 -2.423 0.000) 2.423 4.238 ( 0.000 3.703 0.000) 3.703 4.351 ( 0.000 -6.489 0.000) 6.489 4.558 ( 0.000 4.269 0.000) 4.269 4.644 ( 0.000 -3.440 0.000) 3.440 4.707 ( 0.000 6.299 0.000) 6.299 4.823 ( 0.000 2.828 0.000) 2.828 4.852 ( 0.000 -0.685 0.000) 0.685 4.901 ( 0.000 -10.421 0.000) 10.421 4.984 ( 0.000 2.778 0.000) 2.778 5.074 ( 0.000 -4.824 0.000) 4.824 5.082 ( 0.000 0.547 0.000) 0.547 5.089 ( 0.000 -0.208 0.000) 0.208 5.298 ( 0.000 0.598 0.000) 0.598 5.311 ( 0.000 -0.520 0.000) 0.520 5.326 ( 0.000 4.073 0.000) 4.073 5.400 ( 0.000 -1.575 0.000) 1.575 5.553 ( 0.000 6.157 0.000) 6.157 5.735 ( 0.000 -10.079 0.000) 10.079 6.112 ( 0.000 6.235 0.000) 6.235 6.200 ( 0.000 -2.566 0.000) 2.566 6.524 ( 0.000 0.986 0.000) 0.986 6.543 ( 0.000 -0.586 0.000) 0.586 6.819 ( 0.000 4.209 0.000) 4.209 6.926 ( 0.000 -5.184 0.000) 5.184 6.973 ( 0.000 -0.355 0.000) 0.355 6.973 ( 0.000 -0.272 0.000) 0.272 7.027 ( 0.000 1.128 0.000) 1.128 7.047 ( 0.000 -0.818 0.000) 0.818 7.277 ( 0.000 2.402 0.000) 2.402 7.333 ( 0.000 -2.552 0.000) 2.552 7.665 ( 0.000 5.717 0.000) 5.717 7.695 ( 0.000 4.074 0.000) 4.074 7.767 ( 0.000 -1.948 0.000) 1.948 7.797 ( 0.000 -4.994 0.000) 4.994 7.809 ( 0.000 -0.455 0.000) 0.455 7.819 ( 0.000 -2.657 0.000) 2.657 7.834 ( 0.000 2.678 0.000) 2.678 7.888 ( 0.000 -2.080 0.000) 2.080 8.311 ( 0.000 1.351 0.000) 1.351 8.341 ( 0.000 -1.338 0.000) 1.338 8.359 ( 0.000 1.631 0.000) 1.631 8.400 ( 0.000 -2.246 0.000) 2.246 8.542 ( 0.000 3.805 0.000) 3.805 8.609 ( 0.000 -2.436 0.000) 2.436 8.674 ( 0.000 1.599 0.000) 1.599 8.707 ( 0.000 -1.363 0.000) 1.363 12.177 ( 0.000 0.241 0.000) 0.241 12.182 ( 0.000 -0.243 0.000) 0.243 12.251 ( 0.000 0.605 0.000) 0.605 12.265 ( 0.000 -0.606 0.000) 0.606 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 23.332 16.492 0.000) 28.572 0.908 ( 20.538 21.765 0.000) 29.926 1.261 ( 14.401 -19.994 0.000) 24.640 1.353 ( 19.233 -20.583 0.000) 28.171 1.470 ( 32.864 33.471 0.000) 46.908 1.967 ( 5.379 11.812 0.000) 12.979 2.131 ( 2.367 -4.177 0.000) 4.801 2.145 ( 15.837 14.347 0.000) 21.370 2.276 ( 12.324 -37.975 0.000) 39.925 2.374 ( 10.686 -7.553 0.000) 13.085 2.432 ( -2.491 0.895 0.000) 2.647 2.455 ( -9.881 3.001 0.000) 10.326 2.483 ( 1.133 -3.530 0.000) 3.708 2.550 ( -8.802 -5.575 0.000) 10.419 2.704 ( -3.509 1.377 0.000) 3.769 2.746 ( -2.899 -1.938 0.000) 3.487 2.816 ( 3.639 5.059 0.000) 6.231 2.914 ( 7.643 -3.932 0.000) 8.595 3.643 ( -0.388 15.900 0.000) 15.905 3.793 ( -1.002 -2.104 0.000) 2.330 4.011 ( 10.657 2.878 0.000) 11.038 4.078 ( 10.551 -2.260 0.000) 10.790 4.212 ( -3.326 3.862 0.000) 5.097 4.332 ( -2.485 -7.220 0.000) 7.636 4.454 ( -10.225 4.348 0.000) 11.111 4.542 ( -10.372 -3.484 0.000) 10.942 4.688 ( -11.493 4.659 0.000) 12.401 4.730 ( 2.331 4.409 0.000) 4.987 4.757 ( -10.053 -2.206 0.000) 10.292 4.883 ( -0.501 -9.099 0.000) 9.113 4.984 ( 0.366 1.096 0.000) 1.156 5.033 ( -2.142 -2.904 0.000) 3.608 5.094 ( 1.499 4.911 0.000) 5.135 5.253 ( 3.766 -8.978 0.000) 9.736 5.305 ( -1.965 3.897 0.000) 4.365 5.340 ( 3.586 0.930 0.000) 3.704 5.384 ( -1.635 -2.167 0.000) 2.714 5.398 ( 10.069 -7.817 0.000) 12.747 5.535 ( -1.472 7.032 0.000) 7.184 5.727 ( -0.750 -10.298 0.000) 10.325 6.119 ( 0.741 6.662 0.000) 6.703 6.218 ( 1.586 -3.012 0.000) 3.404 6.520 ( 0.649 2.231 0.000) 2.323 6.553 ( -18.245 12.841 0.000) 22.311 6.577 ( 2.377 -2.997 0.000) 3.825 6.664 ( -13.630 -1.577 0.000) 13.721 6.838 ( 2.106 6.106 0.000) 6.459 6.973 ( 4.032 -6.062 0.000) 7.280 7.087 ( -6.017 4.700 0.000) 7.635 7.137 ( -5.022 -0.332 0.000) 5.033 7.263 ( -0.667 1.075 0.000) 1.266 7.283 ( -3.246 0.080 0.000) 3.247 7.672 ( -1.109 3.730 0.000) 3.891 7.717 ( 2.040 3.990 0.000) 4.482 7.756 ( -1.651 -3.364 0.000) 3.748 7.800 ( -0.415 -2.203 0.000) 2.242 7.827 ( -0.367 1.768 0.000) 1.806 7.835 ( 5.647 2.468 0.000) 6.163 7.882 ( 5.528 -1.966 0.000) 5.868 7.897 ( 1.401 -3.605 0.000) 3.868 8.312 ( -0.384 -1.045 0.000) 1.113 8.329 ( 2.077 -3.617 0.000) 4.171 8.379 ( 1.601 1.294 0.000) 2.059 8.415 ( 1.141 -2.127 0.000) 2.414 8.553 ( 1.043 3.804 0.000) 3.944 8.618 ( 0.845 -2.302 0.000) 2.453 8.673 ( -0.841 1.349 0.000) 1.590 8.677 ( -1.373 1.036 0.000) 1.719 12.173 ( -0.217 0.437 0.000) 0.488 12.183 ( 0.091 -0.441 0.000) 0.450 12.273 ( 0.082 0.628 0.000) 0.633 12.310 ( 0.810 -3.238 0.000) 3.338 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 19.213 16.706 0.000) 25.461 1.363 ( 22.480 8.735 0.000) 24.118 1.598 ( 16.235 -13.197 0.000) 20.922 1.704 ( 13.278 -19.626 0.000) 23.695 2.076 ( -9.703 6.930 0.000) 11.923 2.080 ( 2.360 11.276 0.000) 11.520 2.108 ( 5.670 7.131 0.000) 9.110 2.258 ( -2.418 -1.429 0.000) 2.809 2.331 ( 2.036 -4.044 0.000) 4.528 2.356 ( -9.224 -9.919 0.000) 13.545 2.390 ( 6.228 1.644 0.000) 6.441 2.436 ( 9.723 4.117 0.000) 10.559 2.594 ( 1.035 -0.188 0.000) 1.052 2.713 ( 8.162 5.117 0.000) 9.633 2.826 ( 32.532 -14.874 0.000) 35.771 2.873 ( 1.787 11.518 0.000) 11.656 2.951 ( 23.736 -8.552 0.000) 25.229 3.069 ( 6.165 -7.055 0.000) 9.369 3.661 ( 4.036 8.869 0.000) 9.744 3.734 ( -3.270 0.061 0.000) 3.270 4.005 ( -20.220 6.114 0.000) 21.124 4.114 ( -20.736 1.047 0.000) 20.762 4.181 ( -17.566 -6.439 0.000) 18.709 4.192 ( -18.700 -2.502 0.000) 18.866 4.230 ( 9.021 3.984 0.000) 9.862 4.307 ( 9.848 -2.606 0.000) 10.187 4.502 ( -5.802 1.902 0.000) 6.106 4.522 ( -7.652 -0.357 0.000) 7.661 4.811 ( 5.227 2.508 0.000) 5.798 4.901 ( 2.541 -5.650 0.000) 6.195 4.983 ( -1.159 0.200 0.000) 1.176 5.009 ( -0.756 -1.666 0.000) 1.829 5.130 ( 2.081 7.258 0.000) 7.551 5.250 ( -3.168 4.316 0.000) 5.354 5.279 ( 0.438 -5.376 0.000) 5.394 5.337 ( -2.579 -3.024 0.000) 3.974 5.416 ( 3.181 3.966 0.000) 5.084 5.501 ( -1.691 7.873 0.000) 8.052 5.578 ( 6.238 -13.203 0.000) 14.602 5.705 ( -1.344 -10.985 0.000) 11.067 6.144 ( 1.789 7.748 0.000) 7.952 6.263 ( 2.786 -3.752 0.000) 4.673 6.303 ( -7.448 12.230 0.000) 14.319 6.450 ( -7.377 -3.231 0.000) 8.054 6.567 ( 4.121 2.509 0.000) 4.825 6.640 ( 3.936 -4.476 0.000) 5.960 6.903 ( -10.013 1.385 0.000) 10.108 6.908 ( 4.466 8.104 0.000) 9.253 6.945 ( -11.239 -2.301 0.000) 11.472 7.072 ( 5.204 -7.002 0.000) 8.724 7.136 ( -6.216 6.930 0.000) 9.310 7.265 ( -2.886 -4.480 0.000) 5.329 7.668 ( 0.808 2.447 0.000) 2.577 7.735 ( 0.171 -3.579 0.000) 3.583 7.742 ( -1.068 1.766 0.000) 2.064 7.782 ( -0.955 -1.044 0.000) 1.415 7.838 ( 2.600 4.794 0.000) 5.453 7.935 ( 2.063 3.189 0.000) 3.798 7.954 ( 3.565 -5.052 0.000) 6.183 7.984 ( 3.631 -0.801 0.000) 3.718 8.341 ( 2.605 -0.063 0.000) 2.606 8.384 ( 2.480 -4.711 0.000) 5.324 8.406 ( 0.514 0.708 0.000) 0.875 8.433 ( 0.270 -2.092 0.000) 2.110 8.580 ( 1.451 3.687 0.000) 3.963 8.635 ( -1.702 3.025 0.000) 3.471 8.640 ( 1.089 -1.967 0.000) 2.248 8.668 ( -0.386 -0.467 0.000) 0.605 12.175 ( 0.610 0.678 0.000) 0.912 12.191 ( 0.824 -0.698 0.000) 1.080 12.251 ( -2.103 0.908 0.000) 2.291 12.278 ( -2.814 -1.517 0.000) 3.197 ======================= Grid point 10 (8/56) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -7.077 6.000 0.000) 9.278 1.660 ( 7.077 6.000 0.000) 9.278 1.843 ( -3.808 -10.748 0.000) 11.402 1.843 ( 3.808 -10.748 0.000) 11.402 1.876 ( -6.269 11.568 0.000) 13.158 1.876 ( 6.269 11.568 0.000) 13.158 2.167 ( -0.213 -15.266 0.000) 15.268 2.167 ( 0.213 -15.266 0.000) 15.268 2.303 ( -5.989 7.919 0.000) 9.929 2.303 ( 5.989 7.919 0.000) 9.929 2.440 ( -6.356 -4.874 0.000) 8.010 2.440 ( 6.356 -4.874 0.000) 8.010 2.867 ( -3.605 13.075 0.000) 13.563 2.867 ( 3.605 13.075 0.000) 13.563 3.034 ( -16.147 -1.984 0.000) 16.269 3.034 ( 16.147 -1.984 0.000) 16.269 3.462 ( -26.220 -2.821 0.000) 26.371 3.462 ( 26.220 -2.821 0.000) 26.371 3.543 ( -33.537 -8.542 0.000) 34.608 3.543 ( 33.537 -8.542 0.000) 34.608 3.776 ( -11.625 6.500 0.000) 13.319 3.776 ( 11.625 6.500 0.000) 13.319 3.866 ( -15.141 -1.567 0.000) 15.222 3.866 ( 15.141 -1.567 0.000) 15.222 4.378 ( -5.641 3.690 0.000) 6.741 4.378 ( 5.641 3.690 0.000) 6.741 4.447 ( -3.866 -2.614 0.000) 4.667 4.447 ( 3.866 -2.614 0.000) 4.667 4.921 ( -4.671 1.328 0.000) 4.856 4.921 ( 4.671 1.328 0.000) 4.856 4.972 ( -3.181 -3.366 0.000) 4.632 4.972 ( 3.181 -3.366 0.000) 4.632 5.183 ( -3.027 6.131 0.000) 6.838 5.183 ( 3.027 6.131 0.000) 6.838 5.294 ( -1.306 -4.022 0.000) 4.229 5.294 ( 1.306 -4.022 0.000) 4.229 5.466 ( -1.837 6.848 0.000) 7.090 5.466 ( 1.837 6.848 0.000) 7.090 5.666 ( -2.676 -12.127 0.000) 12.419 5.666 ( 2.676 -12.127 0.000) 12.419 6.197 ( -3.467 9.591 0.000) 10.199 6.197 ( 3.467 9.591 0.000) 10.199 6.335 ( -4.239 -3.896 0.000) 5.758 6.335 ( 4.239 -3.896 0.000) 5.758 6.699 ( -8.668 1.440 0.000) 8.787 6.699 ( 8.668 1.440 0.000) 8.787 6.752 ( -7.101 -3.778 0.000) 8.043 6.752 ( 7.101 -3.778 0.000) 8.043 7.014 ( -5.610 8.449 0.000) 10.142 7.014 ( 5.610 8.449 0.000) 10.142 7.179 ( -4.929 -6.666 0.000) 8.290 7.179 ( 4.929 -6.666 0.000) 8.290 7.701 ( -2.152 2.081 0.000) 2.994 7.701 ( 2.152 2.081 0.000) 2.994 7.755 ( -1.403 -2.735 0.000) 3.074 7.755 ( 1.403 -2.735 0.000) 3.074 7.913 ( -3.341 5.149 0.000) 6.138 7.913 ( 3.341 5.149 0.000) 6.138 8.012 ( -1.182 -3.425 0.000) 3.623 8.012 ( 1.182 -3.425 0.000) 3.623 8.392 ( -1.834 0.252 0.000) 1.851 8.392 ( 1.834 0.252 0.000) 1.851 8.422 ( -1.200 -3.086 0.000) 3.311 8.422 ( 1.200 -3.086 0.000) 3.311 8.607 ( -1.147 3.568 0.000) 3.748 8.607 ( 1.147 3.568 0.000) 3.748 8.658 ( -0.636 -1.459 0.000) 1.592 8.658 ( 0.636 -1.459 0.000) 1.592 12.203 ( -2.061 0.781 0.000) 2.204 12.203 ( 2.061 0.781 0.000) 2.204 12.222 ( -2.219 -0.885 0.000) 2.389 12.222 ( 2.219 -0.885 0.000) 2.389 ======================= Grid point 21 (9/56) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 0.000 25.852) 25.852 0.651 ( 0.000 0.000 31.117) 31.117 1.002 ( 0.000 0.000 48.231) 48.231 1.653 ( 0.000 0.000 9.427) 9.427 1.678 ( 0.000 0.000 13.240) 13.240 1.692 ( 0.000 0.000 8.961) 8.961 1.813 ( 0.000 0.000 19.205) 19.205 2.322 ( 0.000 0.000 2.746) 2.746 2.337 ( 0.000 0.000 15.529) 15.529 2.537 ( 0.000 0.000 0.614) 0.614 2.556 ( 0.000 0.000 6.477) 6.477 2.565 ( 0.000 0.000 6.277) 6.277 2.725 ( 0.000 0.000 3.903) 3.903 2.760 ( 0.000 0.000 2.871) 2.871 2.782 ( 0.000 0.000 2.362) 2.362 2.845 ( 0.000 0.000 6.121) 6.121 2.947 ( 0.000 0.000 -0.283) 0.283 3.039 ( 0.000 0.000 2.131) 2.131 3.134 ( 0.000 0.000 8.949) 8.949 3.820 ( 0.000 0.000 1.247) 1.247 3.883 ( 0.000 0.000 2.591) 2.591 3.903 ( 0.000 0.000 -4.547) 4.547 4.309 ( 0.000 0.000 5.092) 5.092 4.447 ( 0.000 0.000 -5.609) 5.609 4.471 ( 0.000 0.000 2.037) 2.037 4.639 ( 0.000 0.000 -5.404) 5.404 4.682 ( 0.000 0.000 3.931) 3.931 4.700 ( 0.000 0.000 -6.111) 6.111 4.933 ( 0.000 0.000 -2.588) 2.588 4.951 ( 0.000 0.000 -0.475) 0.475 5.008 ( 0.000 0.000 -2.868) 2.868 5.045 ( 0.000 0.000 0.016) 0.016 5.103 ( 0.000 0.000 1.263) 1.263 5.215 ( 0.000 0.000 -2.199) 2.199 5.304 ( 0.000 0.000 1.130) 1.130 5.310 ( 0.000 0.000 3.179) 3.179 5.322 ( 0.000 0.000 0.407) 0.407 5.380 ( 0.000 0.000 -0.075) 0.075 5.923 ( 0.000 0.000 0.364) 0.364 5.940 ( 0.000 0.000 -1.143) 1.143 5.944 ( 0.000 0.000 -2.373) 2.373 6.216 ( 0.000 0.000 -0.682) 0.682 6.298 ( 0.000 0.000 -0.807) 0.807 6.512 ( 0.000 0.000 -0.007) 0.007 6.532 ( 0.000 0.000 -14.195) 14.195 6.954 ( 0.000 0.000 -2.198) 2.198 7.003 ( 0.000 0.000 0.843) 0.843 7.010 ( 0.000 0.000 0.140) 0.140 7.025 ( 0.000 0.000 -2.965) 2.965 7.155 ( 0.000 0.000 6.078) 6.078 7.270 ( 0.000 0.000 2.832) 2.832 7.306 ( 0.000 0.000 -3.863) 3.863 7.401 ( 0.000 0.000 0.728) 0.728 7.571 ( 0.000 0.000 -4.944) 4.944 7.630 ( 0.000 0.000 -11.597) 11.597 7.708 ( 0.000 0.000 -7.204) 7.204 7.781 ( 0.000 0.000 4.479) 4.479 7.813 ( 0.000 0.000 -2.387) 2.387 7.828 ( 0.000 0.000 -3.248) 3.248 7.878 ( 0.000 0.000 -0.517) 0.517 7.927 ( 0.000 0.000 1.732) 1.732 8.168 ( 0.000 0.000 -12.767) 12.767 8.485 ( 0.000 0.000 0.544) 0.544 8.504 ( 0.000 0.000 1.392) 1.392 8.606 ( 0.000 0.000 -2.338) 2.338 8.646 ( 0.000 0.000 -0.825) 0.825 8.658 ( 0.000 0.000 0.071) 0.071 8.890 ( 0.000 0.000 -2.227) 2.227 12.144 ( 0.000 0.000 -3.224) 3.224 12.147 ( 0.000 0.000 -3.209) 3.209 12.258 ( 0.000 0.000 0.687) 0.687 12.283 ( 0.000 0.000 0.643) 0.643 ======================= Grid point 22 (10/56) ======================= q-point: ( 0.17 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 19.495 0.000 17.055) 25.902 0.820 ( 20.810 0.000 18.495) 27.841 1.499 ( 34.376 0.000 30.633) 46.045 1.724 ( 7.339 0.000 8.470) 11.207 1.744 ( 9.104 0.000 8.224) 12.269 1.872 ( 12.596 0.000 10.392) 16.329 2.003 ( 14.294 0.000 14.073) 20.059 2.250 ( -3.983 0.000 6.344) 7.490 2.445 ( -3.047 0.000 1.941) 3.613 2.468 ( -6.856 0.000 6.120) 9.190 2.538 ( -2.319 0.000 4.475) 5.040 2.554 ( 8.263 0.000 8.027) 11.520 2.702 ( -2.381 0.000 5.947) 6.406 2.713 ( -1.807 0.000 3.531) 3.966 2.752 ( -3.222 0.000 2.591) 4.135 2.835 ( 0.312 0.000 7.058) 7.065 2.965 ( 5.884 0.000 0.586) 5.913 3.088 ( 3.180 0.000 2.414) 3.993 3.220 ( 8.380 0.000 8.226) 11.742 3.786 ( -3.363 0.000 -2.554) 4.223 3.967 ( 6.553 0.000 -2.737) 7.101 3.981 ( 5.471 0.000 -3.465) 6.476 4.297 ( -1.938 0.000 4.906) 5.275 4.350 ( -9.318 0.000 -4.704) 10.438 4.460 ( -1.680 0.000 0.190) 1.691 4.530 ( -10.066 0.000 -5.866) 11.650 4.544 ( -12.551 0.000 -4.583) 13.361 4.745 ( 5.006 0.000 4.997) 7.073 4.783 ( -11.468 0.000 -0.751) 11.493 4.971 ( 1.397 0.000 -0.755) 1.588 4.994 ( -1.692 0.000 -1.592) 2.323 5.030 ( -0.915 0.000 0.133) 0.925 5.059 ( -2.052 0.000 -0.117) 2.055 5.285 ( -1.449 0.000 -0.041) 1.450 5.314 ( 2.291 0.000 -2.287) 3.237 5.323 ( 1.284 0.000 1.215) 1.768 5.364 ( 3.063 0.000 -1.926) 3.619 5.369 ( -0.823 0.000 0.101) 0.829 5.910 ( -0.834 0.000 -0.006) 0.834 5.938 ( -0.444 0.000 -0.386) 0.588 5.939 ( 0.409 0.000 -1.245) 1.311 6.204 ( -6.930 0.000 7.592) 10.279 6.244 ( 2.476 0.000 -0.312) 2.495 6.494 ( -2.999 0.000 -10.569) 10.986 6.527 ( -0.038 0.000 1.340) 1.340 6.683 ( -3.792 0.000 6.194) 7.263 6.859 ( -5.873 0.000 3.034) 6.610 6.999 ( -3.334 0.000 -1.740) 3.761 7.034 ( 4.160 0.000 -0.777) 4.232 7.119 ( -6.634 0.000 -1.198) 6.742 7.252 ( -8.946 0.000 -1.696) 9.106 7.296 ( 2.881 0.000 2.482) 3.803 7.562 ( 1.893 0.000 -6.078) 6.366 7.650 ( 5.290 0.000 -2.088) 5.687 7.668 ( 0.441 0.000 -10.136) 10.145 7.739 ( 0.329 0.000 -6.601) 6.609 7.800 ( 2.974 0.000 -0.282) 2.987 7.831 ( 0.689 0.000 -2.272) 2.374 7.895 ( 4.813 0.000 -0.668) 4.859 7.954 ( 2.132 0.000 1.334) 2.515 8.021 ( 12.287 0.000 -11.004) 16.494 8.205 ( 4.109 0.000 -9.434) 10.290 8.479 ( -1.727 0.000 0.006) 1.727 8.480 ( -0.369 0.000 -0.221) 0.430 8.605 ( -0.681 0.000 -2.074) 2.183 8.629 ( -0.895 0.000 -0.878) 1.253 8.657 ( -0.178 0.000 -0.542) 0.570 8.698 ( -9.443 0.000 6.418) 11.418 12.136 ( 0.041 0.000 -2.604) 2.604 12.156 ( 0.569 0.000 -2.837) 2.893 12.276 ( -0.796 0.000 0.319) 0.858 12.317 ( 0.801 0.000 -2.883) 2.992 ======================= Grid point 23 (11/56) ======================= q-point: ( 0.33 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 22.406 0.000 9.622) 24.385 1.338 ( 25.542 0.000 7.697) 26.677 1.942 ( 10.340 0.000 7.060) 12.521 1.945 ( 12.781 0.000 6.142) 14.180 2.037 ( -13.948 0.000 3.757) 14.446 2.085 ( 2.290 0.000 11.174) 11.406 2.152 ( 10.734 0.000 7.585) 13.144 2.186 ( 1.057 0.000 6.983) 7.063 2.444 ( 2.227 0.000 5.464) 5.901 2.455 ( 18.096 0.000 9.244) 20.320 2.505 ( -6.194 0.000 4.771) 7.819 2.545 ( 5.810 0.000 0.765) 5.860 2.636 ( -7.446 0.000 1.776) 7.655 2.677 ( 0.025 0.000 5.484) 5.484 2.691 ( -4.787 0.000 5.548) 7.328 3.104 ( 23.108 0.000 6.141) 23.910 3.134 ( 7.946 0.000 -1.099) 8.022 3.252 ( 15.687 0.000 6.276) 16.896 3.480 ( 16.317 0.000 5.663) 17.272 3.683 ( -6.349 0.000 -3.651) 7.324 3.924 ( -17.588 0.000 -0.896) 17.611 4.063 ( -18.245 0.000 -2.342) 18.395 4.119 ( -1.006 0.000 -6.724) 6.799 4.146 ( -1.679 0.000 -4.241) 4.561 4.246 ( -16.735 0.000 -3.866) 17.176 4.324 ( -6.682 0.000 -1.523) 6.853 4.432 ( -1.971 0.000 -4.031) 4.487 4.535 ( -8.965 0.000 0.863) 9.006 4.860 ( 5.449 0.000 5.510) 7.750 4.963 ( -0.089 0.000 -0.319) 0.331 4.991 ( 0.755 0.000 -1.796) 1.949 5.024 ( -0.028 0.000 -0.825) 0.826 5.053 ( 0.843 0.000 2.491) 2.630 5.212 ( -4.938 0.000 0.760) 4.996 5.342 ( 0.525 0.000 1.261) 1.366 5.346 ( 0.972 0.000 -3.149) 3.296 5.357 ( -0.294 0.000 0.622) 0.688 5.390 ( -0.309 0.000 -1.718) 1.745 5.898 ( -0.197 0.000 0.138) 0.241 5.922 ( -0.958 0.000 0.079) 0.961 5.971 ( 2.284 0.000 0.075) 2.285 6.088 ( -4.052 0.000 6.728) 7.854 6.307 ( 3.339 0.000 0.444) 3.369 6.432 ( -2.811 0.000 -3.746) 4.683 6.556 ( 4.049 0.000 1.398) 4.284 6.733 ( 4.927 0.000 -0.007) 4.927 6.790 ( -0.482 0.000 0.908) 1.028 6.892 ( -7.295 0.000 -0.141) 7.296 6.964 ( -7.329 0.000 -1.455) 7.472 7.024 ( -10.950 0.000 -1.734) 11.087 7.139 ( 5.358 0.000 -1.448) 5.551 7.308 ( -1.688 0.000 -0.411) 1.737 7.590 ( 1.793 0.000 -4.984) 5.297 7.684 ( 0.269 0.000 -5.197) 5.204 7.716 ( -0.799 0.000 -4.908) 4.973 7.753 ( 4.989 0.000 0.790) 5.051 7.807 ( -2.350 0.000 -1.973) 3.068 7.879 ( 2.610 0.000 -1.916) 3.238 7.978 ( 2.507 0.000 -0.330) 2.529 7.999 ( 2.367 0.000 -1.078) 2.601 8.223 ( 7.085 0.000 -10.209) 12.427 8.318 ( 4.790 0.000 -4.702) 6.712 8.456 ( -0.021 0.000 -3.264) 3.265 8.476 ( 0.190 0.000 -1.137) 1.153 8.557 ( -3.163 0.000 -0.705) 3.240 8.573 ( -3.823 0.000 2.522) 4.580 8.633 ( 0.651 0.000 -2.404) 2.490 8.653 ( -0.247 0.000 -1.578) 1.597 12.148 ( 1.174 0.000 -1.642) 2.018 12.177 ( 1.522 0.000 -1.928) 2.456 12.242 ( -2.421 0.000 -0.103) 2.424 12.284 ( -2.995 0.000 -1.163) 3.213 ======================= Grid point 24 (12/56) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -20.261 0.000 5.727) 21.054 1.667 ( 20.261 0.000 5.727) 21.054 1.812 ( -19.596 0.000 7.130) 20.853 1.812 ( 19.596 0.000 7.130) 20.853 2.116 ( -6.303 0.000 6.753) 9.237 2.116 ( 6.303 0.000 6.753) 9.237 2.200 ( -9.828 0.000 6.314) 11.682 2.200 ( 9.828 0.000 6.314) 11.682 2.461 ( -8.082 0.000 2.337) 8.413 2.461 ( 8.082 0.000 2.337) 8.413 2.570 ( -6.139 0.000 6.530) 8.963 2.570 ( 6.139 0.000 6.530) 8.963 2.615 ( -4.115 0.000 -0.095) 4.117 2.615 ( 4.115 0.000 -0.095) 4.117 3.078 ( -21.886 0.000 4.375) 22.319 3.078 ( 21.886 0.000 4.375) 22.319 3.583 ( -4.528 0.000 -1.658) 4.822 3.583 ( 4.528 0.000 -1.658) 4.822 3.612 ( -24.072 0.000 1.155) 24.100 3.612 ( 24.072 0.000 1.155) 24.100 3.721 ( -24.328 0.000 2.277) 24.434 3.721 ( 24.328 0.000 2.277) 24.434 3.864 ( -19.247 0.000 1.094) 19.278 3.864 ( 19.247 0.000 1.094) 19.278 4.272 ( -3.262 0.000 -4.853) 5.848 4.272 ( 3.262 0.000 -4.853) 5.848 4.417 ( -2.248 0.000 -5.315) 5.771 4.417 ( 2.248 0.000 -5.315) 5.771 4.952 ( -2.653 0.000 3.229) 4.179 4.952 ( 2.653 0.000 3.229) 4.179 5.012 ( -1.052 0.000 -2.140) 2.385 5.012 ( 1.052 0.000 -2.140) 2.385 5.104 ( -4.570 0.000 1.546) 4.824 5.104 ( 4.570 0.000 1.546) 4.824 5.351 ( -0.380 0.000 1.196) 1.254 5.351 ( 0.380 0.000 1.196) 1.254 5.369 ( -1.317 0.000 -1.909) 2.319 5.369 ( 1.317 0.000 -1.909) 2.319 5.904 ( -0.675 0.000 0.209) 0.706 5.904 ( 0.675 0.000 0.209) 0.706 6.022 ( -2.639 0.000 2.660) 3.747 6.022 ( 2.639 0.000 2.660) 3.747 6.374 ( -2.999 0.000 0.054) 3.000 6.374 ( 2.999 0.000 0.054) 3.000 6.698 ( -9.186 0.000 1.051) 9.246 6.698 ( 9.186 0.000 1.051) 9.246 6.836 ( -4.613 0.000 -1.159) 4.756 6.836 ( 4.613 0.000 -1.159) 4.756 6.853 ( -6.218 0.000 -1.146) 6.323 6.853 ( 6.218 0.000 -1.146) 6.323 7.242 ( -4.352 0.000 -1.277) 4.535 7.242 ( 4.352 0.000 -1.277) 4.535 7.641 ( -2.850 0.000 -3.679) 4.653 7.641 ( 2.850 0.000 -3.679) 4.653 7.751 ( -2.750 0.000 -3.839) 4.722 7.751 ( 2.750 0.000 -3.839) 4.722 7.854 ( -4.124 0.000 0.745) 4.191 7.854 ( 4.124 0.000 0.745) 4.191 8.020 ( -0.928 0.000 -2.332) 2.510 8.020 ( 0.928 0.000 -2.332) 2.510 8.330 ( -3.110 0.000 -5.654) 6.453 8.330 ( 3.110 0.000 -5.654) 6.453 8.498 ( -2.092 0.000 -0.872) 2.266 8.498 ( 2.092 0.000 -0.872) 2.266 8.501 ( -3.490 0.000 -2.212) 4.132 8.501 ( 3.490 0.000 -2.212) 4.132 8.646 ( -0.485 0.000 -2.428) 2.476 8.646 ( 0.485 0.000 -2.428) 2.476 12.187 ( -2.532 0.000 -0.678) 2.621 12.187 ( 2.532 0.000 -0.678) 2.621 12.221 ( -2.729 0.000 -1.026) 2.916 12.221 ( 2.729 0.000 -1.026) 2.916 ======================= Grid point 28 (13/56) ======================= q-point: ( 0.00 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.000 20.824 18.910) 28.129 0.851 ( 0.000 16.615 22.906) 28.297 1.262 ( 0.000 -19.614 14.234) 24.234 1.298 ( 0.000 -21.938 16.485) 27.442 1.443 ( 0.000 36.214 30.460) 47.321 2.013 ( 0.000 13.884 5.770) 15.035 2.096 ( 0.000 11.928 16.288) 20.189 2.246 ( 0.000 -7.536 3.946) 8.507 2.277 ( 0.000 -39.300 13.888) 41.682 2.290 ( 0.000 -4.939 16.346) 17.076 2.554 ( 0.000 0.023 5.987) 5.987 2.557 ( 0.000 -0.259 4.625) 4.632 2.604 ( 0.000 4.589 2.553) 5.251 2.721 ( 0.000 -5.512 2.422) 6.021 2.772 ( 0.000 3.698 4.206) 5.601 2.793 ( 0.000 1.378 3.484) 3.746 2.826 ( 0.000 -1.545 4.447) 4.708 2.876 ( 0.000 -5.345 2.649) 5.966 3.617 ( 0.000 16.624 -0.254) 16.626 3.792 ( 0.000 -3.066 0.118) 3.068 3.892 ( 0.000 0.846 1.369) 1.609 3.906 ( 0.000 -0.100 -2.939) 2.941 4.310 ( 0.000 1.748 3.986) 4.353 4.394 ( 0.000 -5.690 2.868) 6.372 4.513 ( 0.000 4.735 -4.190) 6.323 4.591 ( 0.000 -2.103 -4.683) 5.133 4.710 ( 0.000 3.895 -1.043) 4.032 4.810 ( 0.000 6.200 -1.439) 6.364 4.865 ( 0.000 -7.976 -3.803) 8.836 4.913 ( 0.000 -4.591 1.014) 4.702 4.975 ( 0.000 2.525 0.617) 2.599 5.048 ( 0.000 -2.466 0.627) 2.544 5.103 ( 0.000 0.105 1.220) 1.225 5.129 ( 0.000 -4.136 1.039) 4.265 5.298 ( 0.000 0.480 0.527) 0.713 5.313 ( 0.000 -0.747 0.310) 0.808 5.376 ( 0.000 4.940 4.123) 6.435 5.450 ( 0.000 2.903 2.022) 3.538 5.611 ( 0.000 -7.109 5.285) 8.858 5.720 ( 0.000 -10.224 -1.398) 10.319 6.104 ( 0.000 6.363 -0.599) 6.391 6.192 ( 0.000 -2.396 -0.568) 2.462 6.465 ( 0.000 3.127 -5.981) 6.749 6.489 ( 0.000 -0.591 -4.950) 4.985 6.629 ( 0.000 7.403 -8.326) 11.142 6.810 ( 0.000 -9.194 -5.255) 10.590 6.995 ( 0.000 0.102 0.367) 0.381 7.003 ( 0.000 -0.535 0.265) 0.597 7.094 ( 0.000 2.776 0.683) 2.859 7.139 ( 0.000 -1.563 4.724) 4.976 7.289 ( 0.000 1.570 1.136) 1.938 7.318 ( 0.000 -0.933 -1.536) 1.797 7.566 ( 0.000 5.542 -5.678) 7.934 7.625 ( 0.000 -0.843 -10.304) 10.339 7.677 ( 0.000 5.412 -9.678) 11.089 7.757 ( 0.000 5.495 -1.672) 5.744 7.768 ( 0.000 -4.500 -4.137) 6.112 7.832 ( 0.000 1.866 -1.691) 2.518 7.866 ( 0.000 -2.756 2.373) 3.637 7.875 ( 0.000 -3.349 -1.552) 3.691 7.902 ( 0.000 11.512 -7.759) 13.883 8.103 ( 0.000 -6.414 -12.874) 14.384 8.525 ( 0.000 3.603 3.549) 5.057 8.531 ( 0.000 2.478 -0.666) 2.566 8.583 ( 0.000 -2.125 -1.769) 2.765 8.619 ( 0.000 -4.098 2.827) 4.979 8.671 ( 0.000 2.321 -0.542) 2.384 8.756 ( 0.000 -7.007 2.266) 7.364 12.143 ( 0.000 -0.069 -3.107) 3.108 12.144 ( 0.000 -0.094 -3.029) 3.030 12.264 ( 0.000 0.523 0.679) 0.857 12.276 ( 0.000 -0.557 0.663) 0.866 ======================= Grid point 29 (14/56) ======================= q-point: ( 0.17 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 17.695 14.783 13.271) 26.604 1.071 ( 14.332 20.618 13.416) 28.469 1.347 ( 11.666 -18.266 10.044) 23.888 1.518 ( 14.105 -20.552 12.118) 27.716 1.775 ( 27.318 24.683 25.516) 44.795 2.046 ( 4.437 11.973 6.853) 14.492 2.209 ( 1.999 -2.207 7.354) 7.934 2.281 ( 9.728 9.920 10.375) 17.340 2.408 ( 7.551 -24.603 10.178) 27.676 2.434 ( 2.132 -5.876 6.059) 8.705 2.475 ( -2.507 -1.620 4.797) 5.650 2.531 ( -3.726 0.653 6.888) 7.859 2.551 ( 7.456 -5.097 8.941) 12.708 2.610 ( -6.885 -5.169 5.789) 10.375 2.752 ( -2.690 0.665 4.603) 5.373 2.791 ( -2.098 -1.554 4.120) 4.878 2.845 ( 3.072 3.898 3.036) 5.818 2.934 ( 5.632 -3.773 1.598) 6.965 3.623 ( 0.244 14.024 -0.931) 14.057 3.767 ( -2.503 -2.343 -2.524) 4.257 3.979 ( 6.916 0.955 -2.728) 7.496 3.987 ( 5.780 0.328 -4.057) 7.070 4.293 ( -2.790 1.388 2.217) 3.824 4.366 ( -3.831 -5.328 0.632) 6.593 4.421 ( -8.762 4.772 -2.535) 10.294 4.504 ( -8.143 -2.519 -2.896) 9.002 4.625 ( -10.595 5.113 -4.919) 12.751 4.737 ( -11.115 -4.474 -2.216) 12.185 4.785 ( 2.282 3.939 4.022) 6.075 4.895 ( -0.232 -6.274 1.224) 6.396 4.981 ( 0.366 1.365 0.001) 1.413 5.028 ( -0.933 -2.619 0.023) 2.780 5.092 ( 0.135 4.272 -0.242) 4.281 5.213 ( 2.662 -6.806 -2.728) 7.801 5.307 ( -0.443 1.771 0.576) 1.914 5.342 ( 1.586 -1.406 -0.479) 2.172 5.384 ( 1.696 4.770 3.719) 6.282 5.466 ( 1.707 4.488 1.335) 4.984 5.605 ( 0.182 -8.926 5.423) 10.445 5.721 ( -0.186 -10.762 -0.492) 10.775 6.113 ( 0.905 6.909 -0.483) 6.985 6.212 ( 1.829 -2.891 -0.348) 3.439 6.432 ( -3.457 5.760 -4.674) 8.184 6.482 ( -1.397 -0.778 -6.633) 6.823 6.604 ( -3.502 4.972 -1.592) 6.287 6.673 ( -6.444 -1.558 2.832) 7.209 6.889 ( -3.102 2.838 2.543) 4.913 6.971 ( 2.309 -4.619 0.058) 5.164 7.068 ( -5.647 4.734 -1.834) 7.594 7.125 ( -5.837 -0.455 -1.182) 5.973 7.259 ( -6.552 0.979 -1.507) 6.794 7.285 ( 0.357 -1.068 0.478) 1.223 7.599 ( -0.079 2.765 -6.515) 7.077 7.637 ( 1.688 -0.993 -6.520) 6.807 7.695 ( 3.306 2.579 -7.218) 8.348 7.774 ( 1.631 -3.367 -3.179) 4.909 7.778 ( -0.222 2.678 -3.287) 4.245 7.829 ( 1.073 0.508 -0.471) 1.277 7.899 ( 3.260 -0.571 0.111) 3.311 7.921 ( 3.535 -1.886 2.370) 4.655 8.061 ( 10.070 4.123 -11.487) 15.823 8.158 ( 5.189 -4.192 -9.962) 11.989 8.482 ( -3.120 1.814 2.519) 4.401 8.533 ( -0.151 2.477 -0.905) 2.642 8.553 ( -3.452 -3.464 2.702) 5.587 8.597 ( 0.300 -2.378 -1.409) 2.780 8.670 ( -0.481 1.317 -0.653) 1.547 8.696 ( -3.446 -0.808 1.178) 3.730 12.141 ( 0.195 0.415 -2.659) 2.699 12.151 ( 0.476 -0.447 -2.778) 2.854 12.278 ( -0.293 0.319 0.153) 0.459 12.295 ( 0.714 -1.367 -0.985) 1.830 ======================= Grid point 30 (15/56) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 17.623 14.805 7.267) 24.136 1.433 ( 22.195 9.151 8.054) 25.323 1.667 ( 16.693 -12.890 6.854) 22.176 1.788 ( 11.310 -19.128 7.301) 23.390 2.106 ( -11.736 5.251 2.809) 13.161 2.162 ( 1.672 4.255 5.378) 7.059 2.180 ( -1.670 9.269 7.742) 12.191 2.327 ( -4.609 -2.221 6.107) 7.967 2.381 ( -2.262 -5.504 3.814) 7.068 2.423 ( -4.326 -6.543 6.950) 10.480 2.472 ( 2.847 5.610 7.605) 9.870 2.536 ( 13.920 3.430 9.617) 17.263 2.667 ( 2.826 1.214 6.879) 7.535 2.747 ( 7.113 8.162 3.049) 11.248 2.856 ( 6.759 2.483 1.675) 7.393 2.968 ( 23.389 -7.733 10.139) 26.639 2.995 ( 17.740 -9.157 3.740) 20.311 3.079 ( 9.269 -5.865 1.729) 11.104 3.660 ( 4.682 6.444 0.342) 7.973 3.702 ( -2.738 0.873 -2.664) 3.919 3.981 ( -14.265 5.212 -1.980) 15.316 4.083 ( -13.826 1.462 -4.269) 14.544 4.095 ( -7.941 -3.239 -4.861) 9.858 4.132 ( -15.638 -2.862 -3.703) 16.323 4.235 ( -4.947 2.509 -1.831) 5.842 4.300 ( -3.181 -2.423 -1.908) 4.431 4.463 ( -4.815 2.485 -3.496) 6.449 4.515 ( -8.073 -1.999 -0.802) 8.355 4.869 ( 4.667 1.249 4.516) 6.613 4.917 ( 2.338 -2.950 1.703) 4.131 4.987 ( -0.125 -0.284 0.023) 0.311 5.008 ( -1.077 -1.286 0.309) 1.706 5.112 ( 1.904 5.353 -1.390) 5.849 5.236 ( 0.211 -3.874 -2.755) 4.758 5.268 ( -2.485 1.748 0.755) 3.130 5.334 ( -1.946 -2.469 -0.136) 3.147 5.437 ( 2.551 6.097 2.012) 6.909 5.489 ( -0.065 8.326 -0.243) 8.330 5.640 ( 2.630 -12.776 3.826) 13.593 5.709 ( -0.917 -11.358 0.407) 11.402 6.146 ( 2.381 7.965 0.131) 8.315 6.261 ( 2.351 -2.125 0.045) 3.170 6.323 ( -5.177 7.952 0.992) 9.541 6.422 ( -3.879 -1.695 -2.453) 4.892 6.581 ( 3.062 2.421 1.158) 4.071 6.652 ( 2.162 -4.300 0.792) 4.878 6.894 ( -7.234 2.439 -1.097) 7.712 6.904 ( 0.929 5.686 -0.114) 5.763 6.938 ( -10.402 -1.682 -0.645) 10.557 7.059 ( 4.862 -6.665 -1.360) 8.361 7.117 ( -6.076 6.974 -1.849) 9.433 7.254 ( -3.317 -5.147 -1.229) 6.246 7.614 ( 1.720 2.142 -4.901) 5.618 7.662 ( 1.677 -1.968 -5.273) 5.873 7.723 ( -1.921 1.140 -3.374) 4.046 7.766 ( -2.042 -2.777 -2.509) 4.264 7.818 ( 4.760 4.998 -0.992) 6.973 7.898 ( 4.153 -0.429 -3.183) 5.250 7.967 ( 1.655 -1.228 0.623) 2.153 7.982 ( 2.242 -0.546 -0.552) 2.373 8.237 ( 6.759 1.594 -8.266) 10.796 8.287 ( 6.075 -2.690 -5.536) 8.648 8.424 ( -2.550 0.304 -0.923) 2.729 8.470 ( -3.337 -3.781 1.330) 5.215 8.553 ( 1.124 3.633 -2.340) 4.465 8.612 ( 0.864 -1.766 -2.419) 3.117 8.634 ( -2.568 1.814 -0.571) 3.195 8.653 ( -0.997 -0.164 -1.486) 1.797 12.155 ( 1.253 0.623 -1.708) 2.208 12.169 ( 1.428 -0.642 -1.851) 2.425 12.250 ( -2.350 0.718 -0.238) 2.468 12.270 ( -2.590 -1.097 -0.743) 2.910 ======================= Grid point 31 (16/56) ======================= q-point: (-0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -9.331 6.347 6.461) 13.003 1.731 ( 9.331 6.347 6.461) 13.003 1.897 ( -5.690 -2.685 5.149) 8.130 1.897 ( 5.690 -2.685 5.149) 8.130 1.952 ( -3.268 2.002 7.012) 7.991 1.952 ( 3.268 2.002 7.012) 7.991 2.190 ( -5.083 -13.340 2.451) 14.484 2.190 ( 5.083 -13.340 2.451) 14.484 2.382 ( -6.053 6.980 7.199) 11.713 2.382 ( 6.053 6.980 7.199) 11.713 2.509 ( -6.068 -4.545 6.350) 9.890 2.509 ( 6.068 -4.545 6.350) 9.890 2.870 ( -2.992 13.253 0.257) 13.589 2.870 ( 2.992 13.253 0.257) 13.589 3.060 ( -10.968 -3.961 2.109) 11.851 3.060 ( 10.968 -3.961 2.109) 11.851 3.484 ( -24.502 -0.990 2.363) 24.636 3.484 ( 24.502 -0.990 2.363) 24.636 3.580 ( -29.645 -8.070 3.484) 30.920 3.580 ( 29.645 -8.070 3.484) 30.920 3.764 ( -11.073 6.281 -0.931) 12.764 3.764 ( 11.073 6.281 -0.931) 12.764 3.860 ( -13.133 -2.326 -0.515) 13.347 3.860 ( 13.133 -2.326 -0.515) 13.347 4.321 ( -2.313 3.770 -4.766) 6.502 4.321 ( 2.313 3.770 -4.766) 6.502 4.390 ( -1.258 -2.505 -5.098) 5.818 4.390 ( 1.258 -2.505 -5.098) 5.818 4.948 ( -2.134 0.408 1.982) 2.941 4.948 ( 2.134 0.408 1.982) 2.941 4.979 ( -1.540 -2.197 0.461) 2.722 4.979 ( 1.540 -2.197 0.461) 2.722 5.176 ( -4.079 5.443 -0.268) 6.807 5.176 ( 4.079 5.443 -0.268) 6.807 5.283 ( -2.514 -4.348 -0.866) 5.097 5.283 ( 2.514 -4.348 -0.866) 5.097 5.475 ( -1.147 7.853 0.891) 7.987 5.475 ( 1.147 7.853 0.891) 7.987 5.685 ( -1.542 -12.060 1.498) 12.250 5.685 ( 1.542 -12.060 1.498) 12.250 6.212 ( -3.912 9.158 1.101) 10.020 6.212 ( 3.912 9.158 1.101) 10.020 6.341 ( -3.674 -3.517 0.432) 5.104 6.341 ( 3.674 -3.517 0.432) 5.104 6.705 ( -8.237 0.873 0.479) 8.297 6.705 ( 8.237 0.873 0.479) 8.297 6.746 ( -6.543 -3.330 -0.502) 7.359 6.746 ( 6.543 -3.330 -0.502) 7.359 6.999 ( -5.293 8.402 -1.491) 10.042 6.999 ( 5.293 8.402 -1.491) 10.042 7.165 ( -4.954 -6.829 -1.482) 8.566 7.165 ( 4.954 -6.829 -1.482) 8.566 7.664 ( -2.660 2.017 -3.523) 4.854 7.664 ( 2.660 2.017 -3.523) 4.854 7.715 ( -2.462 -2.641 -3.641) 5.128 7.715 ( 2.462 -2.641 -3.641) 5.128 7.912 ( -3.322 4.393 -0.339) 5.518 7.912 ( 3.322 4.393 -0.339) 5.518 7.994 ( -1.354 -2.817 -1.885) 3.650 7.994 ( 1.354 -2.817 -1.885) 3.650 8.344 ( -3.104 1.609 -4.298) 5.540 8.344 ( 3.104 1.609 -4.298) 5.540 8.403 ( -2.878 -4.067 -2.044) 5.385 8.403 ( 2.878 -4.067 -2.044) 5.385 8.586 ( -1.958 3.270 -2.047) 4.326 8.586 ( 1.958 3.270 -2.047) 4.326 8.632 ( -0.960 -1.350 -2.355) 2.880 8.632 ( 0.960 -1.350 -2.355) 2.880 12.195 ( -2.531 0.709 -0.747) 2.732 12.195 ( 2.531 0.709 -0.747) 2.732 12.212 ( -2.629 -0.788 -0.921) 2.895 12.212 ( 2.629 -0.788 -0.921) 2.895 ======================= Grid point 42 (17/56) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 0.000 25.423) 25.423 1.252 ( 0.000 0.000 27.318) 27.318 1.870 ( 0.000 0.000 18.650) 18.650 1.930 ( 0.000 0.000 13.426) 13.426 1.973 ( 0.000 0.000 38.461) 38.461 1.989 ( 0.000 0.000 15.651) 15.651 2.196 ( 0.000 0.000 14.149) 14.149 2.404 ( 0.000 0.000 5.165) 5.165 2.558 ( 0.000 0.000 1.534) 1.534 2.615 ( 0.000 0.000 7.745) 7.745 2.678 ( 0.000 0.000 3.412) 3.412 2.699 ( 0.000 0.000 5.713) 5.713 2.839 ( 0.000 0.000 4.658) 4.658 2.877 ( 0.000 0.000 11.392) 11.392 2.893 ( 0.000 0.000 7.981) 7.981 2.965 ( 0.000 0.000 3.189) 3.189 3.082 ( 0.000 0.000 19.296) 19.296 3.175 ( 0.000 0.000 13.197) 13.197 3.409 ( 0.000 0.000 17.557) 17.557 3.730 ( 0.000 0.000 -6.912) 6.912 3.899 ( 0.000 0.000 0.287) 0.287 3.916 ( 0.000 0.000 -0.071) 0.071 4.283 ( 0.000 0.000 -10.257) 10.257 4.380 ( 0.000 0.000 0.231) 0.231 4.450 ( 0.000 0.000 -12.719) 12.719 4.484 ( 0.000 0.000 -2.284) 2.284 4.519 ( 0.000 0.000 -9.745) 9.745 4.815 ( 0.000 0.000 -6.992) 6.992 4.847 ( 0.000 0.000 11.713) 11.713 4.950 ( 0.000 0.000 -0.246) 0.246 5.001 ( 0.000 0.000 2.117) 2.117 5.031 ( 0.000 0.000 -1.665) 1.665 5.142 ( 0.000 0.000 2.336) 2.336 5.178 ( 0.000 0.000 -1.110) 1.110 5.333 ( 0.000 0.000 1.770) 1.770 5.339 ( 0.000 0.000 1.819) 1.819 5.386 ( 0.000 0.000 0.834) 0.834 5.407 ( 0.000 0.000 6.306) 6.306 5.879 ( 0.000 0.000 -3.676) 3.676 5.903 ( 0.000 0.000 -2.524) 2.524 5.925 ( 0.000 0.000 -0.490) 0.490 6.212 ( 0.000 0.000 0.583) 0.583 6.271 ( 0.000 0.000 -1.808) 1.808 6.288 ( 0.000 0.000 -9.148) 9.148 6.517 ( 0.000 0.000 0.572) 0.572 6.891 ( 0.000 0.000 -3.890) 3.890 6.947 ( 0.000 0.000 -4.383) 4.383 7.012 ( 0.000 0.000 -0.097) 0.097 7.018 ( 0.000 0.000 0.514) 0.514 7.183 ( 0.000 0.000 -1.000) 1.000 7.215 ( 0.000 0.000 -4.791) 4.791 7.318 ( 0.000 0.000 -0.282) 0.282 7.339 ( 0.000 0.000 -15.962) 15.962 7.400 ( 0.000 0.000 -1.068) 1.068 7.465 ( 0.000 0.000 -5.479) 5.479 7.523 ( 0.000 0.000 -10.394) 10.394 7.716 ( 0.000 0.000 -6.933) 6.933 7.733 ( 0.000 0.000 -5.969) 5.969 7.818 ( 0.000 0.000 -5.356) 5.356 7.863 ( 0.000 0.000 3.380) 3.380 7.895 ( 0.000 0.000 -13.535) 13.535 7.976 ( 0.000 0.000 2.725) 2.725 8.490 ( 0.000 0.000 -2.195) 2.195 8.498 ( 0.000 0.000 0.475) 0.475 8.555 ( 0.000 0.000 -2.277) 2.277 8.625 ( 0.000 0.000 -0.953) 0.953 8.657 ( 0.000 0.000 -0.162) 0.162 8.823 ( 0.000 0.000 -4.354) 4.354 12.070 ( 0.000 0.000 -3.744) 3.744 12.071 ( 0.000 0.000 -3.971) 3.971 12.261 ( 0.000 0.000 -0.452) 0.452 12.287 ( 0.000 0.000 -0.312) 0.312 ======================= Grid point 43 (18/56) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 11.387 0.000 21.687) 24.494 1.314 ( 7.815 0.000 26.327) 27.463 1.944 ( 7.026 0.000 13.761) 15.451 1.954 ( 4.424 0.000 13.208) 13.930 2.122 ( 9.687 0.000 12.816) 16.065 2.188 ( 15.825 0.000 28.842) 32.898 2.265 ( 5.830 0.000 11.469) 12.865 2.370 ( -6.515 0.000 5.359) 8.436 2.509 ( 1.325 0.000 4.326) 4.525 2.583 ( -3.935 0.000 4.154) 5.722 2.677 ( -4.885 0.000 9.404) 10.597 2.684 ( 1.882 0.000 3.196) 3.709 2.788 ( -4.367 0.000 4.635) 6.369 2.877 ( -1.579 0.000 10.345) 10.464 2.884 ( -0.996 0.000 8.136) 8.197 2.977 ( 3.341 0.000 0.658) 3.405 3.108 ( 3.789 0.000 20.099) 20.453 3.237 ( 6.069 0.000 13.497) 14.799 3.469 ( 5.850 0.000 15.733) 16.786 3.694 ( -3.503 0.000 -5.964) 6.917 3.912 ( 1.843 0.000 -1.488) 2.369 3.950 ( 2.560 0.000 -1.924) 3.202 4.213 ( -6.859 0.000 -8.563) 10.971 4.300 ( -9.671 0.000 -5.186) 10.974 4.354 ( -8.424 0.000 -11.030) 13.879 4.409 ( -8.020 0.000 -6.596) 10.385 4.464 ( -2.447 0.000 -1.610) 2.929 4.721 ( -8.703 0.000 -4.626) 9.857 4.900 ( 3.921 0.000 9.418) 10.201 4.957 ( 0.348 0.000 -0.765) 0.841 4.999 ( -0.182 0.000 2.604) 2.610 5.011 ( -1.580 0.000 -2.227) 2.731 5.082 ( -1.644 0.000 2.414) 2.920 5.221 ( 1.209 0.000 -2.752) 3.006 5.352 ( 1.283 0.000 1.171) 1.737 5.362 ( 1.367 0.000 1.330) 1.908 5.376 ( -2.729 0.000 5.221) 5.891 5.378 ( -0.510 0.000 1.281) 1.379 5.896 ( -0.159 0.000 -1.520) 1.528 5.898 ( 1.996 0.000 -2.754) 3.401 5.932 ( 0.185 0.000 -0.207) 0.278 6.242 ( 2.676 0.000 0.153) 2.681 6.254 ( -1.963 0.000 -0.703) 2.085 6.307 ( 1.875 0.000 -7.155) 7.397 6.538 ( 1.674 0.000 0.406) 1.722 6.792 ( -8.028 0.000 3.333) 8.692 6.858 ( -3.571 0.000 -2.626) 4.433 6.948 ( -2.607 0.000 -3.096) 4.048 7.019 ( 1.634 0.000 -0.768) 1.806 7.096 ( -6.758 0.000 -0.787) 6.803 7.185 ( -9.084 0.000 -5.743) 10.747 7.309 ( -0.616 0.000 -1.751) 1.857 7.392 ( 3.254 0.000 -10.248) 10.752 7.459 ( 4.451 0.000 -7.495) 8.717 7.569 ( 4.679 0.000 -9.633) 10.709 7.583 ( 8.422 0.000 -4.654) 9.622 7.735 ( 1.751 0.000 -7.138) 7.350 7.750 ( 1.944 0.000 -4.454) 4.860 7.849 ( 2.866 0.000 -8.509) 8.978 7.898 ( 2.680 0.000 0.857) 2.813 7.993 ( 1.172 0.000 2.169) 2.465 8.002 ( 9.234 0.000 -9.793) 13.460 8.444 ( -3.876 0.000 -2.997) 4.900 8.479 ( -1.534 0.000 0.048) 1.535 8.552 ( -0.286 0.000 -2.581) 2.597 8.609 ( -1.469 0.000 -1.124) 1.849 8.645 ( -1.186 0.000 -0.578) 1.319 8.726 ( -7.531 0.000 -2.226) 7.854 12.076 ( 0.949 0.000 -3.057) 3.201 12.088 ( 1.421 0.000 -3.483) 3.762 12.268 ( -0.454 0.000 -1.237) 1.318 12.283 ( -0.347 0.000 -0.870) 0.937 ======================= Grid point 44 (19/56) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 16.454 0.000 14.999) 22.264 1.602 ( 18.742 0.000 17.584) 25.699 2.087 ( 1.112 0.000 7.043) 7.130 2.142 ( 10.116 0.000 11.649) 15.428 2.179 ( -3.933 0.000 9.921) 10.672 2.303 ( -4.913 0.000 7.855) 9.265 2.329 ( -2.046 0.000 7.672) 7.940 2.334 ( 9.854 0.000 9.391) 13.612 2.536 ( -3.831 0.000 2.323) 4.481 2.571 ( -1.853 0.000 7.084) 7.322 2.622 ( -2.598 0.000 5.248) 5.856 2.697 ( -4.067 0.000 4.184) 5.835 2.766 ( 8.094 0.000 13.053) 15.359 2.825 ( 7.055 0.000 11.396) 13.403 2.839 ( -3.661 0.000 8.404) 9.167 3.105 ( 7.801 0.000 -1.428) 7.931 3.299 ( 14.406 0.000 12.816) 19.282 3.428 ( 11.114 0.000 8.568) 14.034 3.602 ( -3.593 0.000 -2.174) 4.200 3.648 ( 10.992 0.000 10.396) 15.129 3.915 ( -8.870 0.000 -0.169) 8.872 3.978 ( -9.858 0.000 -6.165) 11.627 3.992 ( -14.243 0.000 -4.549) 14.951 4.055 ( 4.310 0.000 -4.404) 6.162 4.146 ( -11.052 0.000 -5.582) 12.381 4.246 ( -7.693 0.000 -5.443) 9.423 4.361 ( -6.895 0.000 -2.721) 7.413 4.499 ( -11.473 0.000 -4.095) 12.182 4.954 ( -0.449 0.000 -1.688) 1.747 4.970 ( 2.391 0.000 4.513) 5.107 4.979 ( -1.404 0.000 -3.475) 3.747 5.003 ( 1.293 0.000 4.118) 4.316 5.097 ( 1.837 0.000 1.860) 2.615 5.221 ( -1.674 0.000 -0.216) 1.688 5.315 ( -1.503 0.000 1.523) 2.139 5.369 ( 0.478 0.000 0.496) 0.689 5.373 ( -0.699 0.000 0.179) 0.722 5.378 ( 0.390 0.000 2.154) 2.189 5.899 ( 0.378 0.000 -0.079) 0.387 5.927 ( -0.656 0.000 0.376) 0.756 5.962 ( 4.118 0.000 -1.193) 4.287 6.178 ( -5.184 0.000 1.343) 5.355 6.308 ( 3.327 0.000 -1.051) 3.489 6.357 ( 2.256 0.000 -2.839) 3.626 6.588 ( 3.986 0.000 1.487) 4.254 6.739 ( 1.658 0.000 0.527) 1.740 6.786 ( -1.983 0.000 -1.487) 2.479 6.877 ( -4.458 0.000 -1.609) 4.740 6.941 ( -7.237 0.000 -0.460) 7.252 6.966 ( -10.506 0.000 -3.904) 11.208 7.095 ( 4.598 0.000 -2.735) 5.350 7.273 ( -2.941 0.000 -3.285) 4.409 7.460 ( 3.679 0.000 -7.088) 7.986 7.543 ( 3.985 0.000 -7.774) 8.735 7.601 ( -1.065 0.000 -6.459) 6.546 7.728 ( -2.700 0.000 -5.879) 6.469 7.755 ( 7.553 0.000 -1.965) 7.805 7.815 ( 3.940 0.000 -3.434) 5.226 7.943 ( 1.154 0.000 -2.918) 3.138 7.997 ( -1.396 0.000 0.692) 1.558 8.000 ( 9.698 0.000 -11.423) 14.985 8.193 ( 7.330 0.000 -7.406) 10.420 8.359 ( -3.183 0.000 -5.883) 6.689 8.454 ( -0.286 0.000 -0.785) 0.835 8.532 ( -2.155 0.000 -1.874) 2.856 8.569 ( -7.283 0.000 -2.800) 7.802 8.581 ( -0.544 0.000 -2.171) 2.238 8.614 ( -1.556 0.000 -1.929) 2.478 12.111 ( 2.333 0.000 -1.836) 2.969 12.130 ( 2.636 0.000 -2.380) 3.552 12.233 ( -2.611 0.000 -0.840) 2.743 12.256 ( -2.389 0.000 -1.431) 2.785 ======================= Grid point 45 (20/56) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -16.257 0.000 9.349) 18.753 1.825 ( 16.257 0.000 9.349) 18.753 2.012 ( -18.961 0.000 12.141) 22.515 2.012 ( 18.961 0.000 12.141) 22.515 2.281 ( -3.733 0.000 8.158) 8.971 2.281 ( 3.733 0.000 8.158) 8.971 2.367 ( -11.291 0.000 9.317) 14.638 2.367 ( 11.291 0.000 9.317) 14.638 2.530 ( -7.714 0.000 4.548) 8.955 2.530 ( 7.714 0.000 4.548) 8.955 2.628 ( -9.260 0.000 2.152) 9.506 2.628 ( 9.260 0.000 2.152) 9.506 2.741 ( -5.320 0.000 9.343) 10.752 2.741 ( 5.320 0.000 9.343) 10.752 3.162 ( -8.636 0.000 2.175) 8.906 3.162 ( 8.636 0.000 2.175) 8.906 3.567 ( -12.275 0.000 1.053) 12.320 3.567 ( 12.275 0.000 1.053) 12.320 3.647 ( -17.643 0.000 2.371) 17.802 3.647 ( 17.643 0.000 2.371) 17.802 3.773 ( -14.196 0.000 2.244) 14.372 3.773 ( 14.196 0.000 2.244) 14.372 3.901 ( -12.292 0.000 2.524) 12.549 3.901 ( 12.292 0.000 2.524) 12.549 4.182 ( -2.657 0.000 -2.897) 3.931 4.182 ( 2.657 0.000 -2.897) 3.931 4.286 ( -5.866 0.000 -6.521) 8.771 4.286 ( 5.866 0.000 -6.521) 8.771 4.955 ( -0.723 0.000 -3.168) 3.249 4.955 ( 0.723 0.000 -3.168) 3.249 5.011 ( -1.258 0.000 2.133) 2.477 5.011 ( 1.258 0.000 2.133) 2.477 5.150 ( -3.718 0.000 3.077) 4.826 5.150 ( 3.718 0.000 3.077) 4.826 5.337 ( -2.327 0.000 -0.626) 2.410 5.337 ( 2.327 0.000 -0.626) 2.410 5.380 ( -0.333 0.000 1.453) 1.491 5.380 ( 0.333 0.000 1.453) 1.491 5.911 ( -0.736 0.000 0.510) 0.896 5.911 ( 0.736 0.000 0.510) 0.896 6.063 ( -5.443 0.000 0.645) 5.481 6.063 ( 5.443 0.000 0.645) 5.481 6.365 ( -1.662 0.000 -1.161) 2.027 6.365 ( 1.662 0.000 -1.161) 2.027 6.718 ( -7.763 0.000 0.526) 7.781 6.718 ( 7.763 0.000 0.526) 7.781 6.812 ( -4.464 0.000 -0.913) 4.556 6.812 ( 4.464 0.000 -0.913) 4.556 6.820 ( -3.832 0.000 -1.993) 4.319 6.820 ( 3.832 0.000 -1.993) 4.319 7.193 ( -4.564 0.000 -3.561) 5.789 7.193 ( 4.564 0.000 -3.561) 5.789 7.537 ( -3.406 0.000 -6.307) 7.168 7.537 ( 3.406 0.000 -6.307) 7.168 7.648 ( -4.533 0.000 -6.053) 7.562 7.648 ( 4.533 0.000 -6.053) 7.562 7.867 ( -1.420 0.000 -0.024) 1.420 7.867 ( 1.420 0.000 -0.024) 1.420 7.950 ( -1.120 0.000 -4.182) 4.330 7.950 ( 1.120 0.000 -4.182) 4.330 8.178 ( -6.752 0.000 -8.878) 11.154 8.178 ( 6.752 0.000 -8.878) 11.154 8.421 ( -6.956 0.000 -5.613) 8.939 8.421 ( 6.956 0.000 -5.613) 8.939 8.478 ( -2.348 0.000 -1.016) 2.559 8.478 ( 2.348 0.000 -1.016) 2.559 8.587 ( -0.917 0.000 -2.888) 3.030 8.587 ( 0.917 0.000 -2.888) 3.030 12.169 ( -3.008 0.000 -1.014) 3.175 12.169 ( 3.008 0.000 -1.014) 3.175 12.194 ( -3.112 0.000 -1.468) 3.441 12.194 ( 3.112 0.000 -1.468) 3.441 ======================= Grid point 49 (21/56) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.000 15.656 20.384) 25.703 1.352 ( 0.000 8.837 24.373) 25.926 1.611 ( 0.000 -13.641 18.579) 23.049 1.639 ( 0.000 -20.345 15.755) 25.732 2.151 ( 0.000 15.514 24.047) 28.617 2.190 ( 0.000 13.951 21.843) 25.918 2.345 ( 0.000 -5.689 6.675) 8.770 2.430 ( 0.000 5.822 11.658) 13.031 2.593 ( 0.000 -1.943 8.005) 8.238 2.637 ( 0.000 2.508 5.237) 5.806 2.668 ( 0.000 1.128 10.134) 10.196 2.693 ( 0.000 -0.324 6.970) 6.978 2.750 ( 0.000 -13.421 20.422) 24.437 2.848 ( 0.000 -5.387 9.897) 11.268 2.871 ( 0.000 0.322 7.585) 7.592 2.919 ( 0.000 -3.482 5.411) 6.434 2.931 ( 0.000 1.069 9.199) 9.261 3.016 ( 0.000 -5.438 13.443) 14.501 3.645 ( 0.000 8.988 4.638) 10.114 3.729 ( 0.000 -0.721 -3.970) 4.035 3.900 ( 0.000 0.270 0.004) 0.270 3.911 ( 0.000 -0.501 -0.268) 0.569 4.283 ( 0.000 1.349 -7.948) 8.062 4.354 ( 0.000 -5.259 -8.754) 10.212 4.439 ( 0.000 3.907 -3.481) 5.233 4.492 ( 0.000 -0.709 -6.011) 6.053 4.604 ( 0.000 6.315 -6.392) 8.986 4.747 ( 0.000 -6.147 -6.206) 8.735 4.863 ( 0.000 2.139 7.099) 7.415 4.934 ( 0.000 -4.143 2.500) 4.839 5.005 ( 0.000 4.205 1.459) 4.451 5.068 ( 0.000 0.211 0.691) 0.722 5.135 ( 0.000 -0.715 1.648) 1.797 5.136 ( 0.000 -2.350 0.044) 2.351 5.326 ( 0.000 -0.122 2.388) 2.392 5.332 ( 0.000 -0.531 2.012) 2.080 5.469 ( 0.000 7.073 0.630) 7.101 5.480 ( 0.000 6.326 5.936) 8.675 5.682 ( 0.000 -9.945 -2.113) 10.167 5.703 ( 0.000 -12.037 3.148) 12.442 6.091 ( 0.000 7.130 -0.801) 7.174 6.188 ( 0.000 -2.556 0.345) 2.579 6.322 ( 0.000 2.542 -8.518) 8.890 6.341 ( 0.000 1.825 -5.916) 6.191 6.563 ( 0.000 4.994 -0.577) 5.027 6.726 ( 0.000 -9.932 -3.231) 10.445 6.993 ( 0.000 -0.351 -0.811) 0.883 7.002 ( 0.000 -0.757 -0.475) 0.894 7.055 ( 0.000 5.660 -3.760) 6.795 7.153 ( 0.000 -3.348 -2.676) 4.286 7.269 ( 0.000 1.496 -3.203) 3.536 7.284 ( 0.000 -0.964 -3.100) 3.246 7.382 ( 0.000 2.110 -11.412) 11.606 7.419 ( 0.000 -1.356 -9.317) 9.415 7.512 ( 0.000 7.942 -5.113) 9.445 7.623 ( 0.000 7.564 -8.624) 11.471 7.665 ( 0.000 -5.902 -5.753) 8.242 7.747 ( 0.000 2.795 -6.642) 7.206 7.775 ( 0.000 -5.265 -8.444) 9.950 7.821 ( 0.000 -4.499 -8.350) 9.485 7.905 ( 0.000 3.451 2.523) 4.275 7.969 ( 0.000 -1.906 1.103) 2.202 8.501 ( 0.000 1.618 -1.646) 2.308 8.538 ( 0.000 -1.541 -2.059) 2.572 8.569 ( 0.000 5.274 0.668) 5.316 8.642 ( 0.000 -1.567 0.381) 1.612 8.644 ( 0.000 2.053 -1.833) 2.752 8.743 ( 0.000 -6.474 -2.957) 7.117 12.070 ( 0.000 -0.025 -3.855) 3.855 12.070 ( 0.000 -0.023 -3.787) 3.787 12.267 ( 0.000 0.565 -0.411) 0.698 12.280 ( 0.000 -0.584 -0.341) 0.676 ======================= Grid point 50 (22/56) ======================= q-point: ( 0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 9.314 12.614 18.654) 24.368 1.440 ( 8.382 11.214 21.593) 25.735 1.640 ( 6.368 -14.753 16.891) 23.313 1.778 ( 9.057 -18.523 13.122) 24.440 2.215 ( 4.379 10.504 9.552) 14.858 2.331 ( 6.645 6.267 17.828) 20.032 2.379 ( 4.376 4.522 15.164) 16.418 2.453 ( -0.492 3.836 5.674) 6.867 2.513 ( -1.796 -4.083 4.340) 6.224 2.591 ( 0.856 6.171 10.256) 12.000 2.677 ( -3.768 0.770 9.106) 9.884 2.740 ( -0.274 -0.963 7.445) 7.512 2.770 ( 0.285 2.432 9.991) 10.286 2.846 ( 0.523 -3.966 9.942) 10.717 2.896 ( 2.826 -8.437 12.440) 15.295 2.916 ( 4.425 -1.155 12.904) 13.690 2.956 ( 3.571 -5.317 6.469) 9.103 3.038 ( 3.248 -5.974 13.382) 15.011 3.651 ( 0.868 6.536 4.828) 8.172 3.701 ( -2.360 0.131 -2.881) 3.726 3.921 ( 1.976 0.881 -1.954) 2.915 3.941 ( 2.273 -0.805 -2.218) 3.277 4.221 ( -6.011 1.405 -7.789) 9.938 4.275 ( -7.354 -3.523 -8.553) 11.817 4.358 ( -8.033 3.379 -5.742) 10.436 4.420 ( -7.839 -1.626 -7.401) 10.902 4.534 ( -5.817 6.380 -2.782) 9.071 4.664 ( -7.988 -5.183 -4.267) 10.435 4.896 ( 2.698 0.630 6.217) 6.806 4.936 ( 0.597 -2.906 2.526) 3.896 4.995 ( -0.304 2.582 1.953) 3.252 5.049 ( -0.511 -1.955 2.023) 2.859 5.083 ( -2.086 3.408 -0.380) 4.014 5.168 ( 0.432 -4.177 -1.560) 4.480 5.337 ( -0.009 0.255 2.508) 2.521 5.352 ( 0.920 -0.861 1.674) 2.095 5.464 ( 0.151 7.257 2.137) 7.567 5.487 ( 0.458 8.207 2.832) 8.694 5.673 ( 0.063 -10.633 0.299) 10.638 5.722 ( 0.827 -12.273 1.255) 12.365 6.102 ( 1.192 7.640 -0.601) 7.756 6.210 ( 1.997 -2.997 0.218) 3.608 6.328 ( 0.525 2.756 -5.918) 6.549 6.347 ( 0.498 1.792 -5.572) 5.874 6.579 ( 0.967 3.951 -0.672) 4.123 6.692 ( -2.957 -6.327 -0.777) 7.027 6.909 ( -4.247 2.547 -0.501) 4.978 6.973 ( -0.489 -3.417 -0.400) 3.475 7.015 ( -4.125 4.987 -3.237) 7.236 7.088 ( -6.232 -1.593 -2.555) 6.921 7.201 ( -6.843 2.147 -4.139) 8.281 7.266 ( -1.930 -3.326 -2.678) 4.686 7.423 ( 2.905 2.321 -9.319) 10.034 7.474 ( 2.348 -2.036 -8.462) 9.014 7.553 ( 6.486 4.579 -6.703) 10.391 7.666 ( 3.856 -1.379 -7.313) 8.382 7.675 ( 0.562 1.140 -6.387) 6.512 7.764 ( 0.253 -2.869 -6.396) 7.014 7.853 ( 7.805 3.349 -7.739) 11.491 7.928 ( 2.219 2.663 0.416) 3.491 7.944 ( 8.193 -3.951 -5.221) 10.488 7.987 ( 2.284 -2.086 -1.864) 3.612 8.480 ( -2.975 2.868 -2.316) 4.737 8.520 ( -2.469 3.308 0.070) 4.128 8.533 ( -0.864 -1.532 -2.305) 2.899 8.595 ( -3.393 -2.246 -0.031) 4.070 8.645 ( -0.984 0.746 -1.489) 1.934 8.685 ( -4.247 -2.922 -2.403) 5.688 12.079 ( 1.080 0.247 -3.158) 3.347 12.085 ( 1.318 -0.259 -3.368) 3.626 12.270 ( -0.456 0.239 -1.000) 1.125 12.278 ( -0.422 -0.420 -0.820) 1.013 ======================= Grid point 51 (23/56) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 14.944 10.374 12.219) 21.914 1.694 ( 15.989 8.250 16.344) 24.307 1.865 ( 13.714 -12.246 11.646) 21.764 1.973 ( 9.556 -15.800 10.706) 21.344 2.186 ( -10.687 3.673 4.993) 12.354 2.274 ( -5.971 -2.949 5.049) 8.357 2.372 ( -0.263 7.499 10.763) 13.121 2.489 ( -5.738 1.742 9.160) 10.948 2.499 ( -1.631 -2.613 7.464) 8.075 2.582 ( -4.876 -2.856 8.152) 9.919 2.658 ( 0.666 5.052 9.143) 10.467 2.759 ( 2.683 -2.238 9.912) 10.510 2.791 ( 1.593 10.148 3.089) 10.727 2.883 ( 6.194 4.260 7.711) 10.769 2.919 ( 5.470 5.631 7.478) 10.842 3.037 ( 5.125 -5.863 1.226) 7.883 3.196 ( 14.053 -6.436 9.505) 18.146 3.252 ( 18.673 -10.611 15.544) 26.512 3.655 ( -0.643 4.072 -0.395) 4.142 3.704 ( 4.549 0.481 4.298) 6.277 3.935 ( -4.195 1.471 -2.742) 5.223 3.959 ( -4.202 -0.982 -5.863) 7.280 4.011 ( -17.645 1.881 -4.009) 18.192 4.068 ( -9.262 -2.110 -2.878) 9.926 4.152 ( -5.717 3.195 -5.527) 8.570 4.225 ( -6.683 -2.497 -4.876) 8.641 4.393 ( -7.608 3.105 -3.162) 8.805 4.465 ( -10.237 -3.068 -3.845) 11.357 4.938 ( 1.177 0.154 1.622) 2.010 4.956 ( 0.924 -1.150 0.005) 1.475 4.998 ( -0.067 0.474 2.518) 2.564 5.019 ( -1.927 -0.185 0.171) 1.943 5.099 ( 3.359 2.769 1.130) 4.498 5.189 ( 2.408 -4.064 -0.964) 4.821 5.298 ( -3.572 1.421 2.384) 4.524 5.340 ( -2.128 -1.903 1.041) 3.039 5.481 ( 1.128 8.216 1.166) 8.375 5.498 ( 0.441 9.101 1.677) 9.265 5.690 ( 1.303 -11.311 0.890) 11.420 5.728 ( -0.222 -12.373 1.454) 12.460 6.145 ( 2.996 8.369 -0.419) 8.899 6.261 ( 2.221 -1.636 -0.375) 2.784 6.317 ( -1.835 3.734 -1.936) 4.589 6.362 ( 0.470 -0.151 -3.252) 3.289 6.603 ( 2.702 1.651 0.898) 3.291 6.661 ( 0.727 -3.915 0.000) 3.982 6.855 ( -3.722 3.151 -2.509) 5.485 6.904 ( -4.850 1.923 -0.379) 5.231 6.918 ( -7.040 -0.071 -1.356) 7.170 7.018 ( 3.114 -4.490 -2.413) 5.973 7.064 ( -5.096 5.798 -3.131) 8.330 7.206 ( -3.803 -5.979 -3.642) 7.967 7.489 ( 3.540 2.345 -6.864) 8.071 7.534 ( 3.567 -1.459 -6.974) 7.968 7.623 ( -1.180 2.078 -6.117) 6.567 7.678 ( -1.404 -3.020 -5.810) 6.697 7.773 ( 6.699 1.450 -4.529) 8.216 7.811 ( 4.791 -1.304 -5.280) 7.248 7.947 ( 0.543 1.154 -1.747) 2.163 7.981 ( -1.044 -1.436 -0.180) 1.784 8.058 ( 9.181 4.501 -8.901) 13.556 8.153 ( 9.029 -3.941 -7.355) 12.295 8.378 ( -5.744 2.994 -3.561) 7.392 8.465 ( -5.571 -4.593 -1.763) 7.432 8.503 ( 0.353 3.195 -2.094) 3.836 8.556 ( -0.035 -1.676 -2.677) 3.159 8.602 ( -3.542 0.933 -2.474) 4.420 8.612 ( -2.057 -0.194 -2.253) 3.057 12.116 ( 2.409 0.431 -1.966) 3.139 12.125 ( 2.563 -0.430 -2.237) 3.429 12.238 ( -2.514 0.443 -0.925) 2.715 12.249 ( -2.400 -0.576 -1.218) 2.752 ======================= Grid point 52 (24/56) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -12.627 6.537 8.959) 16.806 1.895 ( 12.627 6.537 8.959) 16.806 2.047 ( -10.955 -2.574 9.082) 14.460 2.047 ( 10.955 -2.574 9.082) 14.460 2.136 ( -9.584 -1.444 10.373) 14.196 2.136 ( 9.584 -1.444 10.373) 14.196 2.280 ( -11.060 -9.616 6.991) 16.238 2.280 ( 11.060 -9.616 6.991) 16.238 2.568 ( -6.002 6.314 10.241) 13.445 2.568 ( 6.002 6.314 10.241) 13.445 2.669 ( -5.354 -2.778 8.282) 10.246 2.669 ( 5.354 -2.778 8.282) 10.246 2.880 ( -2.859 11.820 1.027) 12.205 2.880 ( 2.859 11.820 1.027) 12.205 3.090 ( -2.847 -7.317 0.117) 7.853 3.090 ( 2.847 -7.317 0.117) 7.853 3.564 ( -20.336 2.542 5.111) 21.122 3.564 ( 20.336 2.542 5.111) 21.122 3.663 ( -17.077 -4.580 3.439) 18.012 3.663 ( 17.077 -4.580 3.439) 18.012 3.760 ( -8.201 3.658 1.319) 9.076 3.760 ( 8.201 3.658 1.319) 9.076 3.853 ( -8.237 -4.021 0.311) 9.172 3.853 ( 8.237 -4.021 0.311) 9.172 4.223 ( -1.520 2.820 -3.975) 5.105 4.223 ( 1.520 2.820 -3.975) 5.105 4.270 ( -4.006 -1.573 -5.710) 7.150 4.270 ( 4.006 -1.573 -5.710) 7.150 4.959 ( -0.871 0.954 -1.140) 1.723 4.959 ( 0.871 0.954 -1.140) 1.723 4.994 ( -0.688 -1.850 0.775) 2.120 4.994 ( 0.688 -1.850 0.775) 2.120 5.190 ( -4.681 3.738 1.925) 6.292 5.190 ( 4.681 3.738 1.925) 6.292 5.275 ( -3.548 -3.858 0.508) 5.266 5.275 ( 3.548 -3.858 0.508) 5.266 5.499 ( -0.457 8.758 1.249) 8.858 5.499 ( 0.457 8.758 1.249) 8.858 5.715 ( -0.976 -11.731 1.302) 11.843 5.715 ( 0.976 -11.731 1.302) 11.843 6.222 ( -4.143 8.209 -0.460) 9.207 6.222 ( 4.143 8.209 -0.460) 9.207 6.339 ( -2.499 -3.043 -1.025) 4.069 6.339 ( 2.499 -3.043 -1.025) 4.069 6.714 ( -6.236 0.006 0.213) 6.240 6.714 ( 6.236 0.006 0.213) 6.240 6.736 ( -4.959 -2.337 -0.398) 5.496 6.736 ( 4.959 -2.337 -0.398) 5.496 6.956 ( -4.238 7.830 -2.532) 9.256 6.956 ( 4.238 7.830 -2.532) 9.256 7.115 ( -4.681 -6.766 -3.375) 8.893 7.115 ( 4.681 -6.766 -3.375) 8.893 7.564 ( -3.352 2.322 -6.028) 7.278 7.564 ( 3.352 2.322 -6.028) 7.278 7.618 ( -3.647 -2.496 -5.727) 7.234 7.618 ( 3.647 -2.496 -5.727) 7.234 7.890 ( -1.381 1.920 -2.047) 3.128 7.890 ( 1.381 1.920 -2.047) 3.128 7.930 ( -1.181 -1.690 -4.208) 4.686 7.930 ( 1.181 -1.690 -4.208) 4.686 8.229 ( -6.521 4.413 -6.663) 10.315 8.229 ( 6.521 4.413 -6.663) 10.315 8.336 ( -6.303 -5.449 -4.583) 9.509 8.336 ( 6.303 -5.449 -4.583) 9.509 8.533 ( -2.436 2.794 -2.687) 4.579 8.533 ( 2.436 2.794 -2.687) 4.579 8.575 ( -1.319 -1.254 -2.908) 3.430 8.575 ( 1.319 -1.254 -2.908) 3.430 12.175 ( -3.014 0.539 -1.113) 3.258 12.175 ( 3.014 0.539 -1.113) 3.258 12.188 ( -3.067 -0.577 -1.340) 3.396 12.188 ( 3.067 -0.577 -1.340) 3.396 ======================= Grid point 63 (25/56) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.000 0.000 23.618) 23.618 1.752 ( 0.000 0.000 21.400) 21.400 2.153 ( 0.000 0.000 12.597) 12.597 2.208 ( 0.000 0.000 13.188) 13.188 2.278 ( 0.000 0.000 12.064) 12.064 2.347 ( 0.000 0.000 2.671) 2.671 2.520 ( 0.000 0.000 5.699) 5.699 2.608 ( 0.000 0.000 3.603) 3.603 2.698 ( 0.000 0.000 2.267) 2.267 2.711 ( 0.000 0.000 11.103) 11.103 2.715 ( 0.000 0.000 0.739) 0.739 2.789 ( 0.000 0.000 20.386) 20.386 2.939 ( 0.000 0.000 4.906) 4.906 3.048 ( 0.000 0.000 6.835) 6.835 3.092 ( 0.000 0.000 7.570) 7.570 3.119 ( 0.000 0.000 10.962) 10.962 3.557 ( 0.000 0.000 23.171) 23.171 3.568 ( 0.000 0.000 19.615) 19.615 3.598 ( 0.000 0.000 -5.294) 5.294 3.812 ( 0.000 0.000 20.636) 20.636 3.859 ( 0.000 0.000 -2.931) 2.931 3.904 ( 0.000 0.000 2.260) 2.260 4.048 ( 0.000 0.000 -11.501) 11.501 4.144 ( 0.000 0.000 -16.683) 16.683 4.242 ( 0.000 0.000 -14.153) 14.153 4.267 ( 0.000 0.000 -10.534) 10.534 4.458 ( 0.000 0.000 -2.538) 2.538 4.689 ( 0.000 0.000 -5.833) 5.833 4.920 ( 0.000 0.000 -2.840) 2.840 4.974 ( 0.000 0.000 -3.759) 3.759 5.116 ( 0.000 0.000 11.345) 11.345 5.119 ( 0.000 0.000 9.337) 9.337 5.157 ( 0.000 0.000 -1.358) 1.358 5.184 ( 0.000 0.000 3.224) 3.224 5.377 ( 0.000 0.000 2.469) 2.469 5.415 ( 0.000 0.000 1.809) 1.809 5.424 ( 0.000 0.000 6.787) 6.787 5.564 ( 0.000 0.000 8.622) 8.622 5.817 ( 0.000 0.000 -1.555) 1.555 5.843 ( 0.000 0.000 -3.027) 3.027 5.888 ( 0.000 0.000 -3.139) 3.139 6.177 ( 0.000 0.000 -1.789) 1.789 6.226 ( 0.000 0.000 -2.401) 2.401 6.243 ( 0.000 0.000 2.277) 2.277 6.531 ( 0.000 0.000 0.503) 0.503 6.802 ( 0.000 0.000 -4.573) 4.573 6.849 ( 0.000 0.000 -5.468) 5.468 6.963 ( 0.000 0.000 -8.615) 8.615 7.024 ( 0.000 0.000 0.172) 0.172 7.067 ( 0.000 0.000 -5.343) 5.343 7.119 ( 0.000 0.000 -4.435) 4.435 7.145 ( 0.000 0.000 -2.663) 2.663 7.255 ( 0.000 0.000 -5.148) 5.148 7.270 ( 0.000 0.000 -11.393) 11.393 7.347 ( 0.000 0.000 -5.954) 5.954 7.389 ( 0.000 0.000 -2.377) 2.377 7.544 ( 0.000 0.000 -9.426) 9.426 7.590 ( 0.000 0.000 -7.802) 7.802 7.604 ( 0.000 0.000 -14.295) 14.295 7.679 ( 0.000 0.000 -8.620) 8.620 7.916 ( 0.000 0.000 1.869) 1.869 8.022 ( 0.000 0.000 1.478) 1.478 8.435 ( 0.000 0.000 -2.871) 2.871 8.496 ( 0.000 0.000 -0.577) 0.577 8.524 ( 0.000 0.000 -0.577) 0.577 8.618 ( 0.000 0.000 0.261) 0.261 8.652 ( 0.000 0.000 -0.424) 0.424 8.715 ( 0.000 0.000 -6.173) 6.173 11.996 ( 0.000 0.000 -3.104) 3.104 12.001 ( 0.000 0.000 -2.805) 2.805 12.239 ( 0.000 0.000 -1.744) 1.744 12.267 ( 0.000 0.000 -1.671) 1.671 ======================= Grid point 64 (26/56) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 6.376 0.000 21.424) 22.353 1.816 ( 5.974 0.000 21.862) 22.664 2.218 ( 6.080 0.000 12.629) 14.016 2.227 ( 2.423 0.000 12.769) 12.996 2.352 ( 0.839 0.000 2.113) 2.274 2.358 ( 6.061 0.000 9.703) 11.440 2.482 ( -5.035 0.000 6.112) 7.919 2.564 ( -6.895 0.000 2.889) 7.476 2.616 ( 4.151 0.000 5.861) 7.182 2.721 ( 0.757 0.000 1.094) 1.330 2.825 ( 1.300 0.000 8.443) 8.543 2.867 ( 6.507 0.000 16.055) 17.323 2.897 ( -4.086 0.000 5.777) 7.076 3.036 ( -1.854 0.000 7.808) 8.025 3.041 ( -0.690 0.000 7.083) 7.116 3.087 ( -3.348 0.000 9.293) 9.878 3.525 ( -3.537 0.000 2.461) 4.309 3.560 ( 0.468 0.000 21.317) 21.322 3.628 ( 2.428 0.000 7.257) 7.653 3.826 ( 1.474 0.000 18.101) 18.161 3.896 ( 3.378 0.000 -1.742) 3.801 3.914 ( 0.607 0.000 3.811) 3.859 4.018 ( -3.348 0.000 -9.476) 10.050 4.096 ( -3.830 0.000 -13.760) 14.284 4.126 ( -8.749 0.000 -10.099) 13.362 4.242 ( -3.892 0.000 -9.500) 10.266 4.411 ( -4.186 0.000 -3.384) 5.383 4.615 ( -7.108 0.000 -5.453) 8.959 4.914 ( -0.747 0.000 -4.012) 4.081 4.962 ( -1.068 0.000 -1.773) 2.070 5.082 ( -1.741 0.000 3.750) 4.134 5.100 ( -2.099 0.000 5.829) 6.195 5.152 ( -0.280 0.000 5.548) 5.555 5.211 ( 1.994 0.000 5.211) 5.579 5.365 ( -0.438 0.000 0.565) 0.715 5.422 ( 0.231 0.000 2.355) 2.367 5.424 ( -0.234 0.000 4.896) 4.901 5.510 ( -4.782 0.000 7.612) 8.989 5.838 ( 2.276 0.000 -2.536) 3.407 5.854 ( 1.561 0.000 -2.343) 2.815 5.916 ( 1.597 0.000 -1.604) 2.263 6.199 ( 2.012 0.000 -2.402) 3.133 6.210 ( -1.701 0.000 -3.170) 3.598 6.267 ( 2.326 0.000 1.195) 2.615 6.551 ( 1.904 0.000 0.550) 1.982 6.781 ( -2.007 0.000 -4.165) 4.623 6.814 ( -3.751 0.000 -1.456) 4.024 6.873 ( -3.774 0.000 -4.245) 5.680 6.999 ( -1.054 0.000 -1.082) 1.510 7.010 ( -4.315 0.000 -8.697) 9.708 7.087 ( -4.865 0.000 -0.310) 4.875 7.229 ( -1.972 0.000 -5.643) 5.978 7.240 ( 4.354 0.000 -5.883) 7.319 7.326 ( -1.298 0.000 -6.203) 6.337 7.364 ( 8.344 0.000 -9.461) 12.615 7.455 ( 8.237 0.000 -7.800) 11.344 7.552 ( 0.892 0.000 -10.255) 10.294 7.635 ( 2.145 0.000 -12.266) 12.452 7.638 ( 4.304 0.000 -6.194) 7.542 7.814 ( 10.185 0.000 -8.877) 13.511 7.919 ( -0.048 0.000 1.011) 1.012 8.028 ( 0.205 0.000 1.013) 1.034 8.375 ( -5.468 0.000 -3.461) 6.471 8.477 ( -1.647 0.000 -0.300) 1.674 8.514 ( -0.911 0.000 -1.001) 1.353 8.592 ( -2.080 0.000 -0.305) 2.102 8.634 ( -1.806 0.000 -0.577) 1.896 8.640 ( -6.626 0.000 -5.790) 8.800 12.018 ( 2.089 0.000 -2.481) 3.243 12.025 ( 2.224 0.000 -2.436) 3.299 12.236 ( -0.490 0.000 -1.872) 1.935 12.259 ( -0.866 0.000 -1.637) 1.852 ======================= Grid point 65 (27/56) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 10.413 0.000 16.292) 19.336 2.001 ( 12.031 0.000 19.931) 23.280 2.232 ( -6.160 0.000 7.206) 9.480 2.346 ( 3.232 0.000 5.374) 6.271 2.406 ( 3.668 0.000 11.581) 12.148 2.415 ( 1.009 0.000 6.443) 6.522 2.469 ( 4.566 0.000 5.452) 7.111 2.505 ( 6.058 0.000 7.046) 9.292 2.670 ( -13.161 0.000 10.995) 17.150 2.700 ( -2.439 0.000 2.613) 3.574 2.741 ( 1.552 0.000 9.283) 9.412 2.792 ( -0.807 0.000 4.816) 4.883 2.958 ( -7.668 0.000 8.145) 11.187 3.003 ( 6.019 0.000 -0.617) 6.051 3.012 ( -2.577 0.000 8.011) 8.415 3.152 ( 6.701 0.000 5.999) 8.994 3.458 ( -0.486 0.000 0.205) 0.527 3.594 ( 3.372 0.000 14.515) 14.901 3.689 ( 3.208 0.000 2.913) 4.334 3.872 ( 0.206 0.000 5.233) 5.237 3.875 ( -7.223 0.000 -2.114) 7.526 3.895 ( -5.174 0.000 1.454) 5.374 3.919 ( -8.119 0.000 -0.430) 8.131 3.999 ( 5.943 0.000 0.010) 5.943 4.026 ( -2.994 0.000 -6.109) 6.803 4.162 ( -1.577 0.000 -0.791) 1.764 4.302 ( -5.938 0.000 -2.918) 6.616 4.417 ( -10.864 0.000 -2.672) 11.188 4.894 ( -0.754 0.000 -4.150) 4.218 4.930 ( -1.909 0.000 -0.715) 2.038 5.051 ( -1.505 0.000 2.711) 3.101 5.054 ( -1.513 0.000 0.203) 1.527 5.168 ( 1.962 0.000 5.913) 6.230 5.250 ( 1.545 0.000 4.762) 5.006 5.374 ( 1.246 0.000 -0.039) 1.247 5.395 ( -4.957 0.000 5.340) 7.286 5.407 ( -1.816 0.000 3.357) 3.817 5.421 ( -0.349 0.000 1.778) 1.812 5.895 ( 1.876 0.000 -0.307) 1.901 5.915 ( 5.029 0.000 -3.372) 6.055 5.933 ( 0.091 0.000 0.162) 0.185 6.148 ( -4.420 0.000 -3.705) 5.768 6.254 ( 3.172 0.000 -3.256) 4.546 6.323 ( 2.031 0.000 -1.702) 2.650 6.610 ( 3.819 0.000 0.406) 3.841 6.745 ( -0.225 0.000 -1.843) 1.856 6.748 ( -1.647 0.000 0.224) 1.662 6.818 ( -2.300 0.000 -3.957) 4.576 6.879 ( -7.070 0.000 -4.002) 8.124 6.940 ( -6.500 0.000 -0.016) 6.500 7.036 ( 2.001 0.000 -2.731) 3.385 7.175 ( -3.173 0.000 -6.069) 6.848 7.317 ( 3.771 0.000 -7.287) 8.204 7.370 ( 3.495 0.000 -9.325) 9.958 7.468 ( 1.246 0.000 -5.976) 6.105 7.562 ( -1.071 0.000 -10.458) 10.513 7.639 ( 8.835 0.000 -7.856) 11.822 7.753 ( 6.413 0.000 -4.406) 7.781 7.760 ( 10.195 0.000 -11.955) 15.711 7.898 ( -2.256 0.000 -0.733) 2.372 8.006 ( -2.867 0.000 0.043) 2.867 8.021 ( 8.388 0.000 -9.276) 12.507 8.234 ( -6.720 0.000 -5.817) 8.888 8.447 ( -0.631 0.000 -0.024) 0.631 8.471 ( -9.090 0.000 -6.415) 11.126 8.492 ( -1.156 0.000 -1.551) 1.934 8.549 ( -1.742 0.000 -1.108) 2.065 8.583 ( -2.757 0.000 -1.117) 2.975 12.077 ( 3.367 0.000 -1.421) 3.654 12.087 ( 3.569 0.000 -1.668) 3.940 12.209 ( -2.172 0.000 -1.450) 2.611 12.227 ( -2.322 0.000 -1.493) 2.760 ======================= Grid point 66 (28/56) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -11.147 0.000 10.729) 15.471 2.033 ( 11.147 0.000 10.729) 15.471 2.287 ( -12.897 0.000 13.105) 18.387 2.287 ( 12.897 0.000 13.105) 18.387 2.413 ( -5.794 0.000 5.950) 8.305 2.413 ( 5.794 0.000 5.950) 8.305 2.545 ( -6.501 0.000 7.266) 9.749 2.545 ( 6.501 0.000 7.266) 9.749 2.652 ( -3.311 0.000 7.460) 8.162 2.652 ( 3.311 0.000 7.460) 8.162 2.731 ( -13.336 0.000 7.574) 15.336 2.731 ( 13.336 0.000 7.574) 15.336 2.921 ( -6.190 0.000 7.784) 9.945 2.921 ( 6.190 0.000 7.784) 9.945 3.137 ( -5.908 0.000 -3.907) 7.083 3.137 ( 5.908 0.000 -3.907) 7.083 3.609 ( -12.042 0.000 1.331) 12.115 3.609 ( 12.042 0.000 1.331) 12.115 3.712 ( -7.750 0.000 3.929) 8.689 3.712 ( 7.750 0.000 3.929) 8.689 3.797 ( -4.650 0.000 -0.088) 4.651 3.797 ( 4.650 0.000 -0.088) 4.651 3.957 ( -3.757 0.000 2.674) 4.612 3.957 ( 3.757 0.000 2.674) 4.612 4.147 ( -6.553 0.000 -1.060) 6.638 4.147 ( 6.553 0.000 -1.060) 6.638 4.229 ( -4.934 0.000 2.486) 5.525 4.229 ( 4.934 0.000 2.486) 5.525 4.896 ( -1.043 0.000 -2.283) 2.510 4.896 ( 1.043 0.000 -2.283) 2.510 5.036 ( -0.223 0.000 0.534) 0.579 5.036 ( 0.223 0.000 0.534) 0.579 5.229 ( -3.423 0.000 4.681) 5.799 5.229 ( 3.423 0.000 4.681) 5.799 5.363 ( -1.863 0.000 3.405) 3.881 5.363 ( 1.863 0.000 3.405) 3.881 5.404 ( -1.304 0.000 0.822) 1.541 5.404 ( 1.304 0.000 0.822) 1.541 5.924 ( -0.912 0.000 0.737) 1.172 5.924 ( 0.912 0.000 0.737) 1.172 6.035 ( -6.063 0.000 -3.455) 6.978 6.035 ( 6.063 0.000 -3.455) 6.978 6.318 ( -2.363 0.000 -3.540) 4.256 6.318 ( 2.363 0.000 -3.540) 4.256 6.705 ( -4.503 0.000 -1.818) 4.856 6.705 ( 4.503 0.000 -1.818) 4.856 6.785 ( -0.489 0.000 -1.200) 1.296 6.785 ( 0.489 0.000 -1.200) 1.296 6.804 ( -5.586 0.000 0.065) 5.586 6.804 ( 5.586 0.000 0.065) 5.586 7.102 ( -3.678 0.000 -5.085) 6.276 7.102 ( 3.678 0.000 -5.085) 6.276 7.386 ( -2.288 0.000 -8.552) 8.852 7.386 ( 2.288 0.000 -8.552) 8.852 7.509 ( -3.315 0.000 -7.625) 8.315 7.509 ( 3.315 0.000 -7.625) 8.315 7.797 ( -5.701 0.000 -6.611) 8.729 7.797 ( 5.701 0.000 -6.611) 8.729 7.906 ( -5.968 0.000 -0.098) 5.968 7.906 ( 5.968 0.000 -0.098) 5.968 7.982 ( -9.829 0.000 -9.870) 13.929 7.982 ( 9.829 0.000 -9.870) 13.929 8.279 ( -8.879 0.000 -7.927) 11.903 8.279 ( 8.879 0.000 -7.927) 11.903 8.461 ( -1.659 0.000 -0.525) 1.740 8.461 ( 1.659 0.000 -0.525) 1.740 8.539 ( -1.016 0.000 -1.727) 2.004 8.539 ( 1.016 0.000 -1.727) 2.004 12.148 ( -2.914 0.000 -0.991) 3.078 12.148 ( 2.914 0.000 -0.991) 3.078 12.165 ( -3.088 0.000 -1.326) 3.361 12.165 ( 3.088 0.000 -1.326) 3.361 ======================= Grid point 70 (29/56) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 0.000 9.205 20.236) 22.231 1.806 ( 0.000 4.064 19.498) 19.917 1.941 ( 0.000 -14.955 14.211) 20.630 1.978 ( 0.000 -8.952 16.744) 18.987 2.368 ( 0.000 7.634 9.539) 12.217 2.481 ( 0.000 -2.695 6.151) 6.716 2.565 ( 0.000 3.502 3.979) 5.301 2.640 ( 0.000 -3.755 3.413) 5.074 2.713 ( 0.000 1.352 0.329) 1.391 2.720 ( 0.000 0.163 2.920) 2.924 2.788 ( 0.000 14.003 5.983) 15.228 2.886 ( 0.000 5.020 17.851) 18.543 2.956 ( 0.000 2.253 4.501) 5.034 3.051 ( 0.000 2.511 11.531) 11.801 3.072 ( 0.000 -3.038 6.634) 7.297 3.132 ( 0.000 0.589 9.761) 9.778 3.337 ( 0.000 -10.921 13.547) 17.401 3.358 ( 0.000 -13.249 26.638) 29.751 3.750 ( 0.000 6.765 8.484) 10.851 3.841 ( 0.000 -1.112 11.226) 11.281 3.866 ( 0.000 0.823 -2.287) 2.430 3.893 ( 0.000 -1.355 2.495) 2.840 4.066 ( 0.000 1.513 -10.850) 10.955 4.106 ( 0.000 -2.365 -13.594) 13.798 4.258 ( 0.000 0.931 -14.481) 14.510 4.269 ( 0.000 -0.074 -12.512) 12.512 4.531 ( 0.000 5.842 -2.761) 6.462 4.644 ( 0.000 -4.238 -4.597) 6.252 4.956 ( 0.000 2.648 -1.437) 3.013 4.983 ( 0.000 0.242 -0.910) 0.942 5.098 ( 0.000 -0.837 6.475) 6.528 5.119 ( 0.000 -2.648 -0.248) 2.660 5.137 ( 0.000 1.570 7.103) 7.274 5.170 ( 0.000 -1.294 4.462) 4.646 5.399 ( 0.000 1.133 4.502) 4.642 5.411 ( 0.000 -0.258 5.307) 5.313 5.495 ( 0.000 6.134 2.331) 6.562 5.602 ( 0.000 3.494 3.782) 5.149 5.660 ( 0.000 -7.618 2.617) 8.055 5.746 ( 0.000 -7.433 1.461) 7.575 6.050 ( 0.000 8.756 -3.621) 9.475 6.192 ( 0.000 -4.335 -1.847) 4.712 6.210 ( 0.000 2.578 -1.677) 3.076 6.247 ( 0.000 -0.355 -1.339) 1.385 6.562 ( 0.000 3.198 -0.029) 3.198 6.670 ( 0.000 -7.059 -2.504) 7.490 6.922 ( 0.000 0.922 -6.119) 6.188 6.941 ( 0.000 -1.503 -7.576) 7.724 6.997 ( 0.000 2.414 -1.482) 2.833 7.053 ( 0.000 -1.638 -3.475) 3.842 7.170 ( 0.000 1.936 -5.280) 5.624 7.196 ( 0.000 2.647 -3.745) 4.586 7.222 ( 0.000 -2.324 -9.330) 9.615 7.238 ( 0.000 -1.360 -5.146) 5.323 7.422 ( 0.000 5.706 -6.732) 8.825 7.442 ( 0.000 4.459 -6.467) 7.855 7.538 ( 0.000 -4.404 -7.459) 8.662 7.547 ( 0.000 -5.165 -11.701) 12.790 7.580 ( 0.000 3.121 -9.229) 9.742 7.647 ( 0.000 -2.791 -9.005) 9.428 7.946 ( 0.000 2.511 1.379) 2.865 7.999 ( 0.000 -2.171 1.051) 2.412 8.469 ( 0.000 2.431 -1.468) 2.840 8.510 ( 0.000 -1.385 -0.570) 1.498 8.544 ( 0.000 4.644 -2.701) 5.372 8.626 ( 0.000 0.747 0.197) 0.772 8.641 ( 0.000 -1.322 -1.553) 2.039 8.659 ( 0.000 -4.514 -3.863) 5.941 11.997 ( 0.000 0.116 -3.023) 3.025 12.000 ( 0.000 -0.124 -2.875) 2.877 12.246 ( 0.000 0.625 -1.722) 1.832 12.260 ( 0.000 -0.633 -1.686) 1.801 ======================= Grid point 71 (30/56) ======================= q-point: ( 0.17 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 5.585 8.314 18.658) 21.176 1.871 ( 5.983 3.398 18.946) 20.157 1.973 ( 4.070 -11.553 15.165) 19.494 2.061 ( 6.617 -10.451 14.594) 19.131 2.401 ( 1.443 6.372 7.969) 10.305 2.472 ( -2.780 0.402 4.995) 5.731 2.540 ( -4.181 -0.800 3.328) 5.403 2.575 ( 1.423 -1.316 5.574) 5.901 2.705 ( 2.603 6.621 3.800) 8.065 2.803 ( 3.148 -2.705 2.436) 4.813 2.812 ( 1.483 11.023 6.242) 12.754 2.894 ( -3.642 -0.285 8.417) 9.175 2.904 ( -3.350 2.842 7.213) 8.445 3.042 ( -0.618 -3.053 7.046) 7.704 3.069 ( 1.343 4.210 11.860) 12.657 3.093 ( -3.275 1.667 8.090) 8.885 3.325 ( 0.191 -8.774 13.277) 15.915 3.412 ( 4.616 -12.439 21.022) 24.859 3.740 ( -0.880 6.839 8.424) 10.886 3.838 ( -0.219 -1.607 11.263) 11.379 3.889 ( 1.601 -0.297 -2.109) 2.664 3.902 ( 0.409 -1.269 1.664) 2.133 4.034 ( -2.892 1.251 -8.677) 9.231 4.064 ( -3.217 -1.759 -10.868) 11.470 4.172 ( -6.914 3.268 -10.981) 13.382 4.229 ( -4.425 -1.747 -10.267) 11.316 4.475 ( -5.225 5.183 -3.211) 8.030 4.575 ( -6.607 -3.775 -4.482) 8.831 4.938 ( -1.186 1.917 -2.448) 3.328 4.965 ( -1.111 -0.195 -0.220) 1.149 5.070 ( -2.220 -0.261 0.949) 2.429 5.093 ( -3.052 -1.545 0.983) 3.559 5.147 ( 1.081 1.119 8.711) 8.849 5.186 ( 1.695 -2.011 6.524) 7.034 5.406 ( 0.173 1.203 3.882) 4.068 5.417 ( 0.095 -0.283 4.480) 4.490 5.482 ( -0.982 6.616 1.376) 6.829 5.577 ( -2.110 6.351 4.321) 7.966 5.661 ( 0.603 -9.468 0.144) 9.489 5.749 ( 0.286 -8.864 1.005) 8.925 6.073 ( 1.861 8.526 -2.792) 9.163 6.201 ( 1.077 -2.711 -2.478) 3.828 6.234 ( 1.498 1.466 -3.354) 3.955 6.256 ( 1.258 -0.188 -1.151) 1.715 6.575 ( 1.242 2.496 -0.016) 2.788 6.661 ( -0.799 -5.735 -1.889) 6.091 6.870 ( -3.975 0.934 -3.425) 5.330 6.918 ( -1.449 -1.940 -5.070) 5.618 6.949 ( -3.062 3.842 -3.314) 5.926 7.019 ( -2.852 -1.198 -3.064) 4.354 7.122 ( -4.718 2.719 -2.836) 6.139 7.188 ( -3.219 -3.316 -4.827) 6.683 7.263 ( 3.551 1.617 -6.756) 7.802 7.305 ( 3.210 -2.329 -7.569) 8.545 7.409 ( 4.554 4.936 -7.396) 9.990 7.485 ( 5.721 1.439 -9.783) 11.424 7.523 ( -0.159 -2.098 -8.675) 8.926 7.578 ( 1.550 -4.048 -11.100) 11.916 7.693 ( 7.955 4.148 -7.538) 11.718 7.777 ( 9.656 -3.307 -8.577) 13.332 7.946 ( -0.186 2.417 0.750) 2.537 8.001 ( -0.103 -2.405 0.611) 2.484 8.426 ( -4.579 4.087 -2.837) 6.761 8.494 ( -1.753 -1.865 -1.382) 2.909 8.509 ( -2.342 2.615 -1.176) 3.702 8.577 ( -4.651 -2.733 -2.545) 5.965 8.617 ( -2.924 -0.489 -2.495) 3.875 8.625 ( -1.809 -0.686 -0.768) 2.082 12.020 ( 2.126 0.150 -2.469) 3.261 12.023 ( 2.193 -0.153 -2.446) 3.289 12.242 ( -0.595 0.489 -1.790) 1.949 12.253 ( -0.783 -0.521 -1.675) 1.920 ======================= Grid point 72 (31/56) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 9.638 6.814 14.278) 18.525 2.040 ( 9.618 -1.639 14.710) 17.652 2.114 ( 9.343 -4.785 13.823) 17.357 2.219 ( 5.944 -6.623 12.252) 15.143 2.311 ( -4.490 -0.001 7.649) 8.870 2.370 ( -6.667 -4.064 4.567) 9.046 2.589 ( 7.026 6.732 9.202) 13.393 2.661 ( 2.625 0.693 7.176) 7.672 2.683 ( -11.307 2.812 10.119) 15.433 2.745 ( -7.583 -1.916 7.888) 11.108 2.780 ( 2.598 4.539 2.535) 5.812 2.856 ( 1.760 11.943 3.101) 12.464 2.908 ( 1.935 -5.741 3.558) 7.026 2.990 ( -4.024 0.704 5.092) 6.528 3.028 ( -1.580 -0.050 4.464) 4.736 3.115 ( -0.063 -6.062 2.201) 6.449 3.408 ( 8.731 1.511 10.393) 13.657 3.540 ( 7.351 -7.931 10.563) 15.117 3.728 ( 0.120 5.187 5.986) 7.922 3.832 ( -1.006 -4.034 6.144) 7.418 3.861 ( -4.973 -0.095 -3.499) 6.081 3.879 ( -3.594 -1.047 -0.612) 3.793 3.943 ( -7.393 2.136 -2.360) 8.049 3.996 ( -4.629 -2.558 -5.051) 7.313 4.062 ( 1.411 4.641 -0.994) 4.952 4.144 ( -1.020 -2.570 -1.262) 3.039 4.336 ( -7.480 2.900 -2.163) 8.309 4.393 ( -9.878 -2.199 -2.297) 10.377 4.921 ( -0.351 2.293 -2.780) 3.621 4.946 ( -0.819 0.856 -0.321) 1.228 5.018 ( -2.304 -2.074 -0.928) 3.236 5.029 ( -2.623 -2.062 0.860) 3.446 5.182 ( 2.632 1.976 6.616) 7.390 5.231 ( 2.725 -1.985 5.423) 6.386 5.369 ( -4.001 0.154 4.447) 5.984 5.386 ( -2.932 -0.939 3.464) 4.634 5.486 ( 1.541 8.442 -0.021) 8.581 5.543 ( -0.995 8.718 2.240) 9.056 5.692 ( 2.107 -10.825 -0.420) 11.036 5.752 ( -0.209 -10.772 0.791) 10.803 6.120 ( 2.750 8.353 -2.218) 9.070 6.235 ( -1.133 4.351 -5.024) 6.742 6.239 ( 2.300 -2.345 -2.404) 4.070 6.299 ( 1.561 -2.047 -2.881) 3.863 6.617 ( 3.081 0.840 0.315) 3.209 6.656 ( 1.067 -3.180 -0.308) 3.368 6.802 ( -2.921 1.536 -2.491) 4.135 6.848 ( -5.988 -2.009 -4.082) 7.520 6.896 ( -1.605 5.107 -1.730) 5.626 6.975 ( -1.043 -0.233 -1.640) 1.957 7.008 ( -4.006 1.227 -2.026) 4.654 7.111 ( -3.791 -5.405 -5.325) 8.482 7.343 ( 4.104 2.074 -7.683) 8.954 7.376 ( 4.026 -0.404 -8.673) 9.570 7.485 ( -0.559 1.439 -7.163) 7.327 7.522 ( -0.609 -2.290 -9.589) 9.877 7.641 ( 8.665 0.210 -7.513) 11.471 7.671 ( 8.047 -2.923 -8.355) 11.962 7.872 ( 7.319 4.949 -8.754) 12.437 7.920 ( -0.708 1.734 -1.627) 2.481 7.954 ( 0.442 -1.826 -4.254) 4.650 8.011 ( 6.594 -3.195 -4.417) 8.556 8.287 ( -8.154 4.888 -4.927) 10.708 8.397 ( -7.849 -5.013 -4.780) 10.468 8.475 ( -0.538 1.975 -0.792) 2.195 8.505 ( -1.073 -0.469 -2.207) 2.498 8.556 ( -2.819 0.709 -1.541) 3.290 8.573 ( -2.876 -0.807 -1.370) 3.286 12.080 ( 3.421 0.235 -1.485) 3.737 12.085 ( 3.523 -0.230 -1.608) 3.880 12.213 ( -2.209 0.370 -1.438) 2.662 12.222 ( -2.283 -0.410 -1.461) 2.741 ======================= Grid point 73 (32/56) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( -9.957 4.865 9.521) 14.610 2.084 ( 9.957 4.865 9.521) 14.610 2.220 ( -7.074 -7.410 7.279) 12.567 2.220 ( 7.074 -7.410 7.279) 12.567 2.380 ( -14.515 3.001 13.817) 20.263 2.380 ( 14.515 3.001 13.817) 20.263 2.485 ( -12.213 -5.910 12.112) 18.188 2.485 ( 12.213 -5.910 12.112) 18.188 2.754 ( -4.676 6.839 5.417) 9.899 2.754 ( 4.676 6.839 5.417) 9.899 2.802 ( -7.495 2.634 5.667) 9.759 2.802 ( 7.495 2.634 5.667) 9.759 2.940 ( -4.079 2.909 5.074) 7.130 2.940 ( 4.079 2.909 5.074) 7.130 3.060 ( -4.131 -6.588 -2.647) 8.214 3.060 ( 4.131 -6.588 -2.647) 8.214 3.639 ( -11.480 2.802 0.994) 11.859 3.639 ( 11.480 2.802 0.994) 11.859 3.700 ( -7.538 -2.134 0.820) 7.877 3.700 ( 7.538 -2.134 0.820) 7.877 3.812 ( -3.194 2.483 2.833) 4.938 3.812 ( 3.194 2.483 2.833) 4.938 3.894 ( -3.388 -4.684 3.195) 6.606 3.894 ( 3.388 -4.684 3.195) 6.606 4.175 ( -6.553 2.098 -0.265) 6.885 4.175 ( 6.553 2.098 -0.265) 6.885 4.214 ( -5.480 -1.410 1.365) 5.821 4.214 ( 5.480 -1.410 1.365) 5.821 4.927 ( -0.871 2.818 -1.533) 3.324 4.927 ( 0.871 2.818 -1.533) 3.324 4.996 ( -0.349 -3.328 -0.316) 3.361 4.996 ( 0.349 -3.328 -0.316) 3.361 5.256 ( -3.627 2.578 4.434) 6.282 5.256 ( 3.627 2.578 4.434) 6.282 5.317 ( -2.797 -2.837 3.695) 5.433 5.317 ( 2.797 -2.837 3.695) 5.433 5.521 ( -1.427 8.789 0.889) 8.948 5.521 ( 1.427 8.789 0.889) 8.948 5.733 ( -1.599 -11.247 0.399) 11.367 5.733 ( 1.599 -11.247 0.399) 11.367 6.185 ( -3.190 7.404 -3.188) 8.669 6.185 ( 3.190 7.404 -3.188) 8.669 6.292 ( -2.059 -2.935 -3.595) 5.077 6.292 ( 2.059 -2.935 -3.595) 5.077 6.704 ( -2.481 0.374 -1.196) 2.780 6.704 ( 2.481 0.374 -1.196) 2.780 6.730 ( -1.546 -2.057 -0.408) 2.605 6.730 ( 1.546 -2.057 -0.408) 2.605 6.907 ( -2.683 6.200 -2.018) 7.050 6.907 ( 2.683 6.200 -2.018) 7.050 7.035 ( -3.326 -5.639 -4.140) 7.746 7.035 ( 3.326 -5.639 -4.140) 7.746 7.418 ( -2.279 2.713 -8.407) 9.123 7.418 ( 2.279 2.713 -8.407) 9.123 7.479 ( -2.489 -2.675 -7.974) 8.771 7.479 ( 2.489 -2.675 -7.974) 8.771 7.807 ( -5.605 1.099 -5.945) 8.244 7.807 ( 5.605 1.099 -5.945) 8.244 7.846 ( -6.249 -2.800 -4.076) 7.969 7.846 ( 6.249 -2.800 -4.076) 7.969 8.088 ( -8.596 6.713 -6.626) 12.762 8.088 ( 8.596 6.713 -6.626) 12.762 8.216 ( -8.578 -5.292 -6.865) 12.195 8.216 ( 8.578 -5.292 -6.865) 12.195 8.490 ( -1.469 2.045 -1.414) 2.888 8.490 ( 1.469 2.045 -1.414) 2.888 8.526 ( -1.034 -1.259 -1.747) 2.389 8.526 ( 1.034 -1.259 -1.747) 2.389 12.152 ( -2.953 0.367 -1.069) 3.162 12.152 ( 2.953 0.367 -1.069) 3.162 12.161 ( -3.040 -0.381 -1.236) 3.304 12.161 ( 3.040 -0.381 -1.236) 3.304 ======================= Grid point 84 (33/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 0.000 0.000 19.662) 19.662 2.106 ( 0.000 0.000 12.433) 12.433 2.377 ( 0.000 0.000 8.744) 8.744 2.403 ( 0.000 0.000 5.098) 5.098 2.450 ( 0.000 0.000 10.202) 10.202 2.464 ( 0.000 0.000 6.027) 6.027 2.623 ( 0.000 0.000 4.246) 4.246 2.705 ( 0.000 0.000 -1.491) 1.491 2.711 ( 0.000 0.000 6.058) 6.058 2.721 ( 0.000 0.000 0.074) 0.074 2.738 ( 0.000 0.000 2.019) 2.019 3.040 ( 0.000 0.000 5.133) 5.133 3.138 ( 0.000 0.000 -3.219) 3.219 3.166 ( 0.000 0.000 4.507) 4.507 3.194 ( 0.000 0.000 9.166) 9.166 3.309 ( 0.000 0.000 7.494) 7.494 3.523 ( 0.000 0.000 -4.545) 4.545 3.652 ( 0.000 0.000 -5.747) 5.747 3.691 ( 0.000 0.000 -11.102) 11.102 3.793 ( 0.000 0.000 -17.059) 17.059 3.919 ( 0.000 0.000 -13.407) 13.407 3.943 ( 0.000 0.000 13.982) 13.982 4.015 ( 0.000 0.000 -12.887) 12.887 4.091 ( 0.000 0.000 16.191) 16.191 4.198 ( 0.000 0.000 15.824) 15.824 4.254 ( 0.000 0.000 18.542) 18.542 4.418 ( 0.000 0.000 1.689) 1.689 4.583 ( 0.000 0.000 -3.319) 3.319 4.846 ( 0.000 0.000 -3.778) 3.778 4.890 ( 0.000 0.000 -4.177) 4.177 5.102 ( 0.000 0.000 -3.264) 3.264 5.126 ( 0.000 0.000 -3.391) 3.391 5.349 ( 0.000 0.000 10.983) 10.983 5.396 ( 0.000 0.000 9.541) 9.541 5.429 ( 0.000 0.000 2.564) 2.564 5.453 ( 0.000 0.000 1.811) 1.811 5.600 ( 0.000 0.000 9.601) 9.601 5.710 ( 0.000 0.000 4.261) 4.261 5.792 ( 0.000 0.000 -1.738) 1.738 5.821 ( 0.000 0.000 -2.817) 2.817 5.866 ( 0.000 0.000 7.454) 7.454 6.185 ( 0.000 0.000 -1.210) 1.210 6.187 ( 0.000 0.000 2.058) 2.058 6.290 ( 0.000 0.000 1.876) 1.876 6.506 ( 0.000 0.000 -3.241) 3.241 6.712 ( 0.000 0.000 -7.859) 7.859 6.725 ( 0.000 0.000 -2.350) 2.350 6.809 ( 0.000 0.000 -2.270) 2.270 7.014 ( 0.000 0.000 -8.111) 8.111 7.026 ( 0.000 0.000 0.037) 0.037 7.046 ( 0.000 0.000 0.244) 0.244 7.063 ( 0.000 0.000 -5.952) 5.952 7.080 ( 0.000 0.000 -4.366) 4.366 7.148 ( 0.000 0.000 -4.305) 4.305 7.233 ( 0.000 0.000 -4.846) 4.846 7.306 ( 0.000 0.000 -14.513) 14.513 7.330 ( 0.000 0.000 -4.890) 4.890 7.359 ( 0.000 0.000 -6.981) 6.981 7.426 ( 0.000 0.000 -7.980) 7.980 7.491 ( 0.000 0.000 -9.367) 9.367 7.944 ( 0.000 0.000 0.993) 0.993 8.033 ( 0.000 0.000 -0.302) 0.302 8.382 ( 0.000 0.000 -2.149) 2.149 8.488 ( 0.000 0.000 0.138) 0.138 8.530 ( 0.000 0.000 0.993) 0.993 8.579 ( 0.000 0.000 -6.873) 6.873 8.626 ( 0.000 0.000 0.235) 0.235 8.637 ( 0.000 0.000 -1.139) 1.139 11.951 ( 0.000 0.000 -1.157) 1.157 11.962 ( 0.000 0.000 -0.930) 0.930 12.191 ( 0.000 0.000 -2.796) 2.796 12.219 ( 0.000 0.000 -2.931) 2.931 ======================= Grid point 85 (34/56) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 3.045 0.000 18.253) 18.505 2.170 ( 5.820 0.000 11.689) 13.058 2.410 ( 1.208 0.000 5.500) 5.631 2.437 ( -0.872 0.000 7.025) 7.079 2.441 ( 5.655 0.000 8.817) 10.475 2.526 ( 4.403 0.000 7.547) 8.737 2.593 ( -5.108 0.000 1.207) 5.249 2.616 ( -1.004 0.000 6.246) 6.326 2.715 ( 1.750 0.000 1.614) 2.381 2.756 ( 1.820 0.000 4.211) 4.587 2.841 ( 5.798 0.000 -1.781) 6.065 3.025 ( -2.026 0.000 6.837) 7.131 3.095 ( -4.673 0.000 2.674) 5.384 3.166 ( 0.182 0.000 5.087) 5.091 3.176 ( -3.494 0.000 1.757) 3.910 3.228 ( -4.147 0.000 6.196) 7.455 3.543 ( 0.405 0.000 1.497) 1.551 3.654 ( -0.282 0.000 -4.760) 4.769 3.698 ( 0.192 0.000 -9.641) 9.643 3.811 ( 2.331 0.000 -13.611) 13.809 3.868 ( -3.262 0.000 -9.000) 9.573 3.980 ( 2.709 0.000 8.656) 9.070 3.992 ( -2.703 0.000 -10.553) 10.893 4.055 ( -3.527 0.000 14.721) 15.138 4.169 ( -2.565 0.000 14.081) 14.313 4.254 ( 0.109 0.000 12.997) 12.998 4.365 ( -4.138 0.000 3.066) 5.150 4.528 ( -4.822 0.000 -1.498) 5.050 4.829 ( -0.792 0.000 -3.377) 3.468 4.918 ( 1.588 0.000 -2.794) 3.214 5.057 ( -2.204 0.000 -2.711) 3.494 5.137 ( -0.835 0.000 -0.838) 1.182 5.340 ( -0.939 0.000 10.287) 10.329 5.387 ( -2.227 0.000 1.730) 2.820 5.400 ( 0.785 0.000 8.394) 8.431 5.462 ( -0.216 0.000 1.464) 1.480 5.565 ( -3.222 0.000 8.930) 9.494 5.662 ( -4.732 0.000 6.086) 7.709 5.810 ( 2.667 0.000 -1.727) 3.178 5.832 ( -1.809 0.000 3.357) 3.814 5.874 ( 3.423 0.000 -2.121) 4.027 6.144 ( -3.583 0.000 -2.767) 4.527 6.188 ( 0.108 0.000 0.863) 0.869 6.287 ( -0.404 0.000 0.359) 0.540 6.531 ( 2.248 0.000 -2.778) 3.574 6.718 ( -0.383 0.000 -1.449) 1.499 6.725 ( 0.832 0.000 -6.131) 6.187 6.800 ( -1.085 0.000 -1.612) 1.943 6.916 ( -5.376 0.000 -1.973) 5.726 6.979 ( -2.311 0.000 -0.895) 2.479 7.052 ( -1.615 0.000 -4.893) 5.152 7.065 ( 2.062 0.000 -9.898) 10.111 7.122 ( -5.001 0.000 -2.914) 5.788 7.197 ( -2.131 0.000 -7.513) 7.810 7.241 ( 7.296 0.000 -3.485) 8.086 7.288 ( 7.714 0.000 -7.523) 10.775 7.339 ( -0.588 0.000 -9.644) 9.662 7.378 ( 2.862 0.000 -11.632) 11.979 7.506 ( 6.015 0.000 -6.641) 8.960 7.634 ( 9.481 0.000 -8.610) 12.807 7.938 ( -0.778 0.000 0.893) 1.185 8.032 ( -0.419 0.000 -0.535) 0.680 8.313 ( -6.407 0.000 -2.399) 6.841 8.474 ( -1.207 0.000 0.289) 1.241 8.506 ( -6.667 0.000 -6.899) 9.594 8.511 ( -1.651 0.000 0.578) 1.749 8.591 ( -2.756 0.000 -0.045) 2.756 8.618 ( -1.938 0.000 -1.024) 2.192 11.983 ( 2.826 0.000 -0.903) 2.966 11.993 ( 2.770 0.000 -0.715) 2.861 12.191 ( -0.176 0.000 -2.520) 2.526 12.215 ( -0.496 0.000 -2.603) 2.650 ======================= Grid point 86 (35/56) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 5.436 0.000 14.608) 15.587 2.321 ( 7.524 0.000 8.042) 11.013 2.375 ( -5.142 0.000 6.598) 8.365 2.457 ( 4.225 0.000 9.645) 10.529 2.503 ( -3.226 0.000 3.599) 4.833 2.619 ( 1.627 0.000 4.992) 5.250 2.621 ( 10.930 0.000 7.106) 13.037 2.625 ( 4.224 0.000 8.196) 9.221 2.734 ( 0.838 0.000 0.982) 1.291 2.861 ( 6.364 0.000 3.164) 7.107 2.907 ( -10.073 0.000 6.345) 11.904 2.952 ( -3.628 0.000 9.381) 10.058 2.954 ( 2.587 0.000 1.682) 3.086 3.065 ( -5.701 0.000 -0.164) 5.703 3.154 ( -2.383 0.000 5.767) 6.240 3.163 ( -5.072 0.000 -0.314) 5.082 3.537 ( 0.547 0.000 4.066) 4.102 3.644 ( -0.003 0.000 -4.067) 4.067 3.712 ( 2.043 0.000 -3.973) 4.467 3.785 ( -4.856 0.000 -5.637) 7.440 3.882 ( 2.691 0.000 -4.814) 5.515 3.888 ( -6.901 0.000 -5.138) 8.604 3.956 ( -4.334 0.000 9.488) 10.431 4.069 ( 5.749 0.000 6.018) 8.323 4.100 ( -4.033 0.000 9.128) 9.980 4.248 ( -1.302 0.000 1.465) 1.960 4.308 ( -0.421 0.000 9.059) 9.069 4.413 ( -5.535 0.000 3.011) 6.301 4.829 ( 0.967 0.000 -1.831) 2.070 4.922 ( -1.556 0.000 -0.454) 1.621 5.031 ( -0.214 0.000 -0.899) 0.924 5.096 ( -2.575 0.000 1.260) 2.867 5.319 ( -0.394 0.000 8.518) 8.527 5.372 ( 0.942 0.000 0.010) 0.942 5.415 ( -0.541 0.000 9.813) 9.828 5.445 ( -1.248 0.000 0.590) 1.380 5.485 ( -3.554 0.000 4.938) 6.084 5.542 ( -5.231 0.000 8.088) 9.632 5.840 ( 2.759 0.000 -3.246) 4.261 5.886 ( 3.768 0.000 -0.638) 3.821 5.931 ( 1.748 0.000 -0.387) 1.790 6.050 ( -5.314 0.000 -5.335) 7.530 6.196 ( 0.838 0.000 -2.259) 2.410 6.268 ( -1.538 0.000 -3.453) 3.780 6.589 ( 3.210 0.000 -2.216) 3.900 6.730 ( 2.074 0.000 0.496) 2.132 6.732 ( -0.667 0.000 -2.264) 2.360 6.766 ( -1.875 0.000 -0.508) 1.943 6.804 ( -4.493 0.000 -3.297) 5.573 6.932 ( -4.351 0.000 -0.772) 4.419 6.989 ( -1.906 0.000 -2.001) 2.763 7.042 ( -2.368 0.000 -6.524) 6.940 7.122 ( 3.307 0.000 -11.535) 11.999 7.190 ( 1.333 0.000 -8.091) 8.200 7.310 ( -0.340 0.000 -13.462) 13.467 7.348 ( -0.143 0.000 -7.315) 7.317 7.479 ( 9.722 0.000 -6.996) 11.978 7.540 ( 12.370 0.000 -7.983) 14.723 7.634 ( 5.448 0.000 -6.613) 8.568 7.825 ( 7.984 0.000 -9.639) 12.516 7.905 ( -2.191 0.000 0.904) 2.370 7.997 ( -3.280 0.000 -0.822) 3.382 8.139 ( -9.148 0.000 -3.308) 9.728 8.325 ( -10.133 0.000 -7.336) 12.510 8.452 ( -0.527 0.000 0.497) 0.724 8.475 ( -1.439 0.000 -0.194) 1.452 8.534 ( -2.335 0.000 -0.449) 2.378 8.564 ( -2.947 0.000 -0.843) 3.065 12.056 ( 3.891 0.000 -0.549) 3.930 12.066 ( 3.912 0.000 -0.478) 3.941 12.176 ( -1.377 0.000 -1.685) 2.176 12.194 ( -1.698 0.000 -1.745) 2.435 ======================= Grid point 87 (36/56) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( -6.442 0.000 10.166) 12.035 2.249 ( 6.442 0.000 10.166) 12.035 2.431 ( -3.571 0.000 3.766) 5.190 2.431 ( 3.571 0.000 3.766) 5.190 2.638 ( -11.663 0.000 12.674) 17.224 2.638 ( 11.663 0.000 12.674) 17.224 2.653 ( -1.175 0.000 3.483) 3.676 2.653 ( 1.175 0.000 3.483) 3.676 2.810 ( -5.851 0.000 7.063) 9.172 2.810 ( 5.851 0.000 7.063) 9.172 2.888 ( -11.750 0.000 6.710) 13.531 2.888 ( 11.750 0.000 6.710) 13.531 3.040 ( -4.838 0.000 -4.719) 6.759 3.040 ( 4.838 0.000 -4.719) 6.759 3.050 ( -7.230 0.000 4.836) 8.698 3.050 ( 7.230 0.000 4.836) 8.698 3.606 ( -4.876 0.000 -0.793) 4.941 3.606 ( 4.876 0.000 -0.793) 4.941 3.755 ( -4.220 0.000 -3.613) 5.555 3.755 ( 4.220 0.000 -3.613) 5.555 3.798 ( -5.917 0.000 4.196) 7.254 3.798 ( 5.917 0.000 4.196) 7.254 4.006 ( -4.784 0.000 2.238) 5.282 4.006 ( 4.784 0.000 2.238) 5.282 4.189 ( -4.809 0.000 4.468) 6.564 4.189 ( 4.809 0.000 4.468) 6.564 4.328 ( -2.251 0.000 6.039) 6.445 4.328 ( 2.251 0.000 6.039) 6.445 4.870 ( -2.732 0.000 -0.221) 2.741 4.870 ( 2.732 0.000 -0.221) 2.741 5.048 ( -1.771 0.000 0.878) 1.977 5.048 ( 1.771 0.000 0.878) 1.977 5.350 ( -3.436 0.000 7.298) 8.067 5.350 ( 3.436 0.000 7.298) 8.067 5.410 ( -2.127 0.000 -0.293) 2.148 5.410 ( 2.127 0.000 -0.293) 2.148 5.474 ( -1.635 0.000 7.200) 7.384 5.474 ( 1.635 0.000 7.200) 7.384 5.933 ( -5.622 0.000 -5.998) 8.221 5.933 ( 5.622 0.000 -5.998) 8.221 5.939 ( -1.108 0.000 0.734) 1.329 5.939 ( 1.108 0.000 0.734) 1.329 6.227 ( -2.074 0.000 -4.985) 5.399 6.227 ( 2.074 0.000 -4.985) 5.399 6.665 ( -4.136 0.000 -1.567) 4.423 6.665 ( 4.136 0.000 -1.567) 4.423 6.759 ( -0.809 0.000 -1.754) 1.932 6.759 ( 0.809 0.000 -1.754) 1.932 6.812 ( -5.558 0.000 0.617) 5.592 6.812 ( 5.558 0.000 0.617) 5.592 7.000 ( -1.677 0.000 -4.630) 4.924 7.000 ( 1.677 0.000 -4.630) 4.924 7.186 ( -2.226 0.000 -10.836) 11.062 7.186 ( 2.226 0.000 -10.836) 11.062 7.322 ( -1.653 0.000 -10.875) 11.000 7.322 ( 1.653 0.000 -10.875) 11.000 7.650 ( -5.254 0.000 -7.038) 8.783 7.650 ( 5.254 0.000 -7.038) 8.783 7.801 ( -11.103 0.000 -7.327) 13.302 7.801 ( 11.103 0.000 -7.327) 13.302 7.909 ( -3.793 0.000 0.195) 3.798 7.909 ( 3.793 0.000 0.195) 3.798 8.118 ( -8.424 0.000 -7.215) 11.092 8.118 ( 8.424 0.000 -7.215) 11.092 8.456 ( -0.623 0.000 0.004) 0.623 8.456 ( 0.623 0.000 0.004) 0.623 8.516 ( -1.039 0.000 -0.677) 1.240 8.516 ( 1.039 0.000 -0.677) 1.240 12.130 ( -2.939 0.000 -0.749) 3.033 12.130 ( 2.939 0.000 -0.749) 3.033 12.142 ( -3.126 0.000 -0.880) 3.247 12.142 ( 3.126 0.000 -0.880) 3.247 ======================= Grid point 91 (37/56) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 0.000 3.868 17.394) 17.818 2.121 ( 0.000 -0.556 11.386) 11.400 2.233 ( 0.000 -4.870 14.104) 14.921 2.277 ( 0.000 -5.504 12.062) 13.259 2.539 ( 0.000 4.254 6.399) 7.684 2.563 ( 0.000 1.967 2.102) 2.879 2.665 ( 0.000 -1.063 5.462) 5.564 2.673 ( 0.000 -2.157 1.268) 2.502 2.714 ( 0.000 2.020 0.641) 2.120 2.736 ( 0.000 -0.403 0.960) 1.041 2.841 ( 0.000 12.047 -0.168) 12.048 3.055 ( 0.000 1.588 5.532) 5.756 3.071 ( 0.000 -7.204 -5.010) 8.775 3.108 ( 0.000 -3.719 6.344) 7.354 3.266 ( 0.000 3.753 7.033) 7.972 3.306 ( 0.000 -0.512 6.995) 7.014 3.508 ( 0.000 1.016 -0.730) 1.252 3.592 ( 0.000 -5.192 -3.216) 6.107 3.717 ( 0.000 2.095 -12.895) 13.064 3.765 ( 0.000 -2.253 -15.350) 15.514 3.940 ( 0.000 1.709 -13.248) 13.358 3.959 ( 0.000 1.323 8.608) 8.709 3.996 ( 0.000 -0.619 -8.258) 8.281 4.070 ( 0.000 -6.596 13.955) 15.435 4.157 ( 0.000 4.954 16.944) 17.653 4.252 ( 0.000 -3.371 19.274) 19.567 4.486 ( 0.000 4.798 -0.487) 4.822 4.561 ( 0.000 -2.264 -2.403) 3.301 4.890 ( 0.000 3.460 -3.913) 5.224 4.920 ( 0.000 1.621 -4.061) 4.372 5.065 ( 0.000 -2.102 -3.375) 3.976 5.085 ( 0.000 -3.084 -3.432) 4.614 5.349 ( 0.000 0.213 10.072) 10.075 5.363 ( 0.000 -1.264 8.597) 8.689 5.493 ( 0.000 3.177 2.277) 3.909 5.496 ( 0.000 3.641 4.746) 5.982 5.586 ( 0.000 -1.368 5.649) 5.813 5.612 ( 0.000 -5.006 0.097) 5.007 5.791 ( 0.000 0.318 3.758) 3.771 5.819 ( 0.000 -2.092 9.863) 10.082 5.976 ( 0.000 8.700 -2.702) 9.110 6.131 ( 0.000 -5.434 -2.050) 5.808 6.224 ( 0.000 2.772 1.988) 3.411 6.272 ( 0.000 -1.659 1.889) 2.514 6.530 ( 0.000 2.377 -3.505) 4.235 6.605 ( 0.000 -4.841 -4.362) 6.516 6.805 ( 0.000 1.598 -3.948) 4.259 6.809 ( 0.000 0.119 -2.315) 2.318 6.969 ( 0.000 0.425 -1.358) 1.423 7.019 ( 0.000 -2.599 -2.128) 3.359 7.044 ( 0.000 1.077 -8.395) 8.464 7.060 ( 0.000 -0.352 -5.210) 5.222 7.129 ( 0.000 1.199 -2.428) 2.708 7.141 ( 0.000 -0.514 -4.227) 4.259 7.245 ( 0.000 1.915 -7.834) 8.065 7.286 ( 0.000 -1.691 -11.966) 12.085 7.360 ( 0.000 1.753 -3.802) 4.186 7.390 ( 0.000 3.306 -8.868) 9.464 7.403 ( 0.000 -2.026 -6.740) 7.038 7.460 ( 0.000 -2.822 -8.966) 9.399 7.963 ( 0.000 1.752 0.476) 1.815 8.007 ( 0.000 -2.142 -0.239) 2.156 8.430 ( 0.000 4.029 -2.555) 4.771 8.505 ( 0.000 1.396 -0.469) 1.473 8.510 ( 0.000 -2.521 -0.464) 2.563 8.541 ( 0.000 -2.430 -4.384) 5.012 8.630 ( 0.000 0.378 -0.096) 0.390 8.637 ( 0.000 -0.177 -0.915) 0.932 11.954 ( 0.000 0.243 -1.099) 1.126 11.960 ( 0.000 -0.246 -0.986) 1.016 12.198 ( 0.000 0.619 -2.828) 2.895 12.212 ( 0.000 -0.620 -2.896) 2.961 ======================= Grid point 92 (38/56) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 2.912 3.738 16.261) 16.938 2.165 ( 3.762 -2.884 10.478) 11.500 2.280 ( 4.662 -2.163 14.212) 15.113 2.337 ( 5.582 -5.157 11.489) 13.775 2.515 ( -3.008 2.270 3.798) 5.351 2.556 ( -3.439 -1.261 2.662) 4.528 2.629 ( 2.165 3.935 5.758) 7.302 2.694 ( 3.283 -1.582 4.841) 6.059 2.733 ( 0.812 4.331 0.775) 4.474 2.800 ( 4.172 -1.477 -1.166) 4.577 2.851 ( 0.605 8.935 -0.402) 8.964 3.035 ( -2.560 -1.742 3.827) 4.923 3.049 ( -2.118 -2.222 2.183) 3.767 3.100 ( -1.531 -4.381 4.686) 6.595 3.225 ( -4.242 2.323 5.691) 7.468 3.247 ( -3.564 0.694 5.730) 6.784 3.524 ( 0.885 0.588 2.648) 2.853 3.596 ( 0.191 -4.716 -2.308) 5.254 3.731 ( 1.063 2.341 -11.043) 11.339 3.779 ( 1.543 -2.223 -12.407) 12.699 3.899 ( -3.134 2.160 -8.752) 9.544 3.944 ( -2.755 -2.088 -1.190) 3.656 3.991 ( -0.218 1.089 1.403) 1.789 4.061 ( -1.088 -5.281 10.177) 11.517 4.145 ( -0.719 5.184 14.564) 15.476 4.243 ( -0.512 -3.386 16.228) 16.585 4.429 ( -4.782 4.654 0.137) 6.674 4.504 ( -4.957 -2.375 -1.104) 5.606 4.872 ( -0.859 3.559 -3.140) 4.823 4.930 ( 0.389 -0.496 -2.681) 2.754 5.037 ( -1.691 -0.139 -2.573) 3.083 5.087 ( -1.068 -3.704 -1.558) 4.158 5.347 ( -0.277 0.693 9.124) 9.155 5.366 ( 0.390 -1.092 7.711) 7.797 5.473 ( -0.456 4.903 2.891) 5.711 5.502 ( -0.597 2.414 3.153) 4.015 5.564 ( -2.449 0.024 6.455) 6.904 5.614 ( 0.133 -4.098 0.490) 4.129 5.755 ( -5.146 -1.726 8.311) 9.927 5.777 ( -0.887 -2.923 2.637) 4.036 6.000 ( 2.160 7.155 -3.562) 8.279 6.117 ( -0.968 -3.409 -3.953) 5.309 6.219 ( -0.543 2.409 0.859) 2.614 6.265 ( -0.714 -1.857 0.648) 2.092 6.551 ( 1.897 1.968 -2.747) 3.875 6.615 ( 0.957 -4.288 -2.886) 5.257 6.794 ( -1.008 1.082 -2.267) 2.707 6.819 ( 0.310 -0.085 -3.395) 3.410 6.899 ( -4.364 2.432 -1.649) 5.261 6.972 ( -2.249 -2.250 -2.371) 3.968 7.051 ( -1.281 0.203 -5.095) 5.257 7.061 ( 0.435 -0.646 -7.911) 7.949 7.136 ( -3.773 1.887 -4.199) 5.952 7.185 ( -2.187 -2.343 -6.083) 6.876 7.259 ( 6.146 2.850 -6.742) 9.558 7.297 ( 7.528 0.102 -7.275) 10.469 7.338 ( -0.396 -0.582 -8.512) 8.541 7.346 ( 1.189 -1.860 -10.478) 10.708 7.544 ( 7.733 3.019 -7.149) 10.955 7.606 ( 9.072 -2.553 -8.118) 12.439 7.957 ( -0.813 1.751 0.341) 1.961 8.002 ( -0.706 -2.328 -0.444) 2.473 8.364 ( -6.138 4.211 -3.018) 8.032 8.453 ( -5.820 -3.683 -4.109) 8.020 8.491 ( -1.402 0.920 -0.383) 1.721 8.510 ( -1.907 -0.630 -0.912) 2.206 8.599 ( -2.690 0.610 -0.368) 2.783 8.612 ( -2.287 -0.550 -0.824) 2.492 11.985 ( 2.812 0.227 -0.855) 2.948 11.990 ( 2.784 -0.230 -0.762) 2.895 12.197 ( -0.258 0.533 -2.537) 2.605 12.209 ( -0.418 -0.538 -2.578) 2.667 ======================= Grid point 93 (39/56) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 5.245 3.423 13.164) 14.578 2.257 ( 4.776 -5.414 8.586) 11.218 2.396 ( -2.658 1.918 7.899) 8.552 2.429 ( 4.869 -0.563 11.479) 12.482 2.467 ( -2.151 -0.993 5.927) 6.383 2.518 ( 8.718 -4.636 10.286) 14.258 2.724 ( 4.792 4.852 3.910) 7.861 2.749 ( 1.482 6.751 1.568) 7.087 2.797 ( 4.770 1.496 1.016) 5.101 2.850 ( -1.757 1.529 2.200) 3.204 2.888 ( 4.259 -2.651 0.175) 5.019 2.926 ( -7.817 -0.005 7.750) 11.008 2.967 ( -4.773 0.246 7.634) 9.006 3.030 ( -3.085 -3.953 -1.794) 5.325 3.150 ( -4.342 0.065 5.111) 6.707 3.157 ( -5.067 -0.317 4.704) 6.921 3.549 ( 2.159 1.680 2.800) 3.915 3.605 ( 1.444 -3.023 -2.034) 3.919 3.753 ( -0.287 2.855 -4.440) 5.287 3.787 ( -2.745 0.107 -4.805) 5.535 3.838 ( -4.837 -1.797 -3.155) 6.048 3.864 ( 1.378 -3.112 -4.765) 5.855 3.958 ( -3.629 1.940 5.552) 6.910 4.023 ( -2.609 -4.150 6.552) 8.182 4.157 ( 2.529 5.194 9.051) 10.737 4.250 ( 1.203 -2.947 9.105) 9.645 4.328 ( -4.259 3.176 2.781) 5.996 4.388 ( -5.442 -2.249 2.430) 6.371 4.872 ( 0.990 3.682 -1.503) 4.098 4.936 ( 0.139 -0.289 -0.563) 0.648 4.997 ( -1.929 -1.095 -0.710) 2.329 5.044 ( -2.613 -3.722 0.525) 4.578 5.342 ( 0.097 1.859 8.169) 8.379 5.375 ( 0.574 -0.910 6.654) 6.740 5.464 ( -2.936 0.853 4.102) 5.116 5.479 ( -3.403 -0.583 5.128) 6.182 5.496 ( 0.614 7.485 2.322) 7.861 5.596 ( -2.533 5.097 3.271) 6.565 5.686 ( 0.379 -8.491 0.774) 8.535 5.765 ( -0.780 -8.412 0.749) 8.481 6.054 ( 2.830 6.105 -3.916) 7.786 6.109 ( 0.316 1.752 -6.173) 6.425 6.201 ( -0.992 0.725 -1.713) 2.108 6.240 ( -1.722 -2.387 -2.834) 4.086 6.602 ( 2.995 1.352 -1.806) 3.750 6.648 ( 2.275 -3.103 -0.838) 3.937 6.761 ( -2.222 0.095 -1.285) 2.569 6.778 ( -4.323 -1.314 -2.284) 5.063 6.850 ( 0.072 5.532 -2.212) 5.958 6.942 ( -0.975 -1.471 -1.933) 2.617 6.973 ( -5.132 -0.072 -1.808) 5.441 7.004 ( -3.123 -2.381 -4.775) 6.183 7.150 ( 3.445 2.315 -10.976) 11.735 7.193 ( 2.762 -0.897 -9.171) 9.620 7.296 ( -1.318 0.066 -11.716) 11.790 7.327 ( -1.267 -1.957 -9.119) 9.413 7.492 ( 10.178 0.839 -6.454) 12.081 7.510 ( 11.436 -1.247 -6.074) 13.009 7.697 ( 6.165 4.236 -8.164) 11.073 7.780 ( 6.264 -3.562 -8.819) 11.388 7.925 ( -1.579 1.800 0.015) 2.395 7.970 ( -1.541 -2.204 -1.176) 2.935 8.194 ( -9.648 4.350 -3.856) 11.263 8.283 ( -9.858 -3.681 -5.876) 12.052 8.467 ( -0.500 1.001 -0.065) 1.121 8.478 ( -0.928 -0.001 -0.485) 1.048 8.537 ( -2.870 0.454 -0.529) 2.953 8.553 ( -3.088 -0.900 -0.748) 3.302 12.058 ( 3.897 0.213 -0.533) 3.939 12.063 ( 3.908 -0.215 -0.497) 3.945 12.181 ( -1.458 0.375 -1.693) 2.265 12.189 ( -1.618 -0.383 -1.724) 2.395 ======================= Grid point 94 (40/56) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( -5.916 2.794 9.313) 11.381 2.278 ( 5.916 2.794 9.313) 11.381 2.360 ( -4.625 -4.752 6.719) 9.440 2.360 ( 4.625 -4.752 6.719) 9.440 2.661 ( -11.509 2.540 12.086) 16.881 2.661 ( 11.509 2.540 12.086) 16.881 2.721 ( -7.688 -1.092 8.960) 11.857 2.721 ( 7.688 -1.092 8.960) 11.857 2.784 ( -2.788 4.588 0.991) 5.459 2.784 ( 2.788 4.588 0.991) 5.459 2.902 ( -3.746 -2.952 1.427) 4.978 2.902 ( 3.746 -2.952 1.427) 4.978 3.015 ( -5.220 0.601 0.619) 5.291 3.015 ( 5.220 0.601 0.619) 5.291 3.047 ( -5.752 -1.094 3.924) 7.048 3.047 ( 5.752 -1.094 3.924) 7.048 3.630 ( -4.550 2.331 -0.945) 5.199 3.630 ( 4.550 2.331 -0.945) 5.199 3.695 ( -4.282 -3.653 -1.330) 5.784 3.695 ( 4.282 -3.653 -1.330) 5.784 3.859 ( -4.944 3.911 2.009) 6.617 3.859 ( 4.944 3.911 2.009) 6.617 3.947 ( -4.479 -4.378 1.925) 6.552 3.947 ( 4.479 -4.378 1.925) 6.552 4.236 ( -4.065 3.354 5.230) 7.425 4.236 ( 4.065 3.354 5.230) 7.425 4.300 ( -2.750 -2.507 5.892) 6.969 4.300 ( 2.750 -2.507 5.892) 6.969 4.910 ( -2.324 3.524 -0.034) 4.222 4.910 ( 2.324 3.524 -0.034) 4.222 4.995 ( -1.741 -4.181 0.449) 4.552 4.995 ( 1.741 -4.181 0.449) 4.552 5.372 ( -2.657 2.075 6.809) 7.598 5.372 ( 2.657 2.075 6.809) 7.598 5.415 ( -1.743 -1.403 5.047) 5.521 5.415 ( 1.743 -1.403 5.047) 5.521 5.541 ( -2.552 7.266 1.794) 7.907 5.541 ( 2.552 7.266 1.794) 7.907 5.729 ( -2.528 -10.142 -0.771) 10.481 5.729 ( 2.528 -10.142 -0.771) 10.481 6.105 ( -1.543 6.576 -4.144) 7.925 6.105 ( 1.543 6.576 -4.144) 7.925 6.201 ( -1.465 -2.775 -4.896) 5.815 6.201 ( 1.465 -2.775 -4.896) 5.815 6.674 ( -3.486 1.109 -1.425) 3.926 6.674 ( 3.486 1.109 -1.425) 3.926 6.713 ( -2.338 -2.508 -1.225) 3.641 6.713 ( 2.338 -2.508 -1.225) 3.641 6.876 ( -2.671 4.128 -1.087) 5.036 6.876 ( 2.671 4.128 -1.087) 5.036 6.957 ( -1.392 -3.490 -3.379) 5.053 6.957 ( 1.392 -3.490 -3.379) 5.053 7.220 ( -2.225 2.817 -10.816) 11.396 7.220 ( 2.225 2.817 -10.816) 11.396 7.286 ( -1.984 -3.103 -10.922) 11.526 7.286 ( 1.984 -3.103 -10.922) 11.526 7.678 ( -5.025 2.544 -6.321) 8.466 7.678 ( 5.025 2.544 -6.321) 8.466 7.745 ( -6.778 -3.639 -5.608) 9.520 7.745 ( 6.778 -3.639 -5.608) 9.520 7.984 ( -6.801 5.077 -3.271) 9.096 7.984 ( 6.801 5.077 -3.271) 9.096 8.079 ( -8.070 -3.622 -5.983) 10.679 8.079 ( 8.070 -3.622 -5.983) 10.679 8.474 ( -0.426 1.425 -0.330) 1.524 8.474 ( 0.426 1.425 -0.330) 1.524 8.503 ( -0.780 -1.169 -0.626) 1.538 8.503 ( 0.780 -1.169 -0.626) 1.538 12.133 ( -2.985 0.268 -0.780) 3.097 12.133 ( 2.985 0.268 -0.780) 3.097 12.139 ( -3.078 -0.273 -0.845) 3.204 12.139 ( 3.078 -0.273 -0.845) 3.204 ======================= Grid point 105 (41/56) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 0.000 0.000 5.603) 5.603 2.342 ( 0.000 0.000 13.358) 13.358 2.468 ( 0.000 0.000 -0.649) 0.649 2.542 ( 0.000 0.000 2.059) 2.059 2.588 ( 0.000 0.000 11.412) 11.412 2.602 ( 0.000 0.000 4.225) 4.225 2.672 ( 0.000 0.000 0.204) 0.204 2.701 ( 0.000 0.000 1.303) 1.303 2.723 ( 0.000 0.000 0.193) 0.193 2.801 ( 0.000 0.000 4.633) 4.633 2.831 ( 0.000 0.000 5.218) 5.218 2.991 ( 0.000 0.000 -8.058) 8.058 3.149 ( 0.000 0.000 5.215) 5.215 3.225 ( 0.000 0.000 1.118) 1.118 3.318 ( 0.000 0.000 2.822) 2.822 3.409 ( 0.000 0.000 -3.988) 3.988 3.421 ( 0.000 0.000 3.246) 3.246 3.455 ( 0.000 0.000 -10.025) 10.025 3.476 ( 0.000 0.000 -12.952) 12.952 3.499 ( 0.000 0.000 -8.207) 8.207 3.674 ( 0.000 0.000 -8.843) 8.843 3.772 ( 0.000 0.000 -10.131) 10.131 4.213 ( 0.000 0.000 7.449) 7.449 4.322 ( 0.000 0.000 -1.795) 1.795 4.358 ( 0.000 0.000 8.623) 8.623 4.421 ( 0.000 0.000 5.699) 5.699 4.632 ( 0.000 0.000 9.015) 9.015 4.711 ( 0.000 0.000 14.240) 14.240 4.792 ( 0.000 0.000 -1.159) 1.159 4.820 ( 0.000 0.000 -2.385) 2.385 5.036 ( 0.000 0.000 -2.749) 2.749 5.048 ( 0.000 0.000 -3.480) 3.480 5.479 ( 0.000 0.000 2.155) 2.155 5.489 ( 0.000 0.000 1.637) 1.637 5.501 ( 0.000 0.000 1.530) 1.530 5.516 ( 0.000 0.000 4.538) 4.538 5.762 ( 0.000 0.000 4.689) 4.689 5.765 ( 0.000 0.000 1.947) 1.947 5.773 ( 0.000 0.000 -0.342) 0.342 5.782 ( 0.000 0.000 -1.053) 1.053 6.064 ( 0.000 0.000 9.929) 9.929 6.201 ( 0.000 0.000 2.930) 2.930 6.239 ( 0.000 0.000 2.689) 2.689 6.306 ( 0.000 0.000 -0.293) 0.293 6.475 ( 0.000 0.000 2.032) 2.032 6.568 ( 0.000 0.000 -4.445) 4.445 6.722 ( 0.000 0.000 2.021) 2.021 6.820 ( 0.000 0.000 -1.470) 1.470 6.820 ( 0.000 0.000 -10.078) 10.078 6.921 ( 0.000 0.000 -7.055) 7.055 7.003 ( 0.000 0.000 -5.522) 5.522 7.025 ( 0.000 0.000 -0.012) 0.012 7.052 ( 0.000 0.000 0.458) 0.458 7.082 ( 0.000 0.000 -2.599) 2.599 7.099 ( 0.000 0.000 -1.563) 1.563 7.168 ( 0.000 0.000 -1.234) 1.234 7.186 ( 0.000 0.000 -6.761) 6.761 7.278 ( 0.000 0.000 -6.211) 6.211 7.278 ( 0.000 0.000 -3.188) 3.188 7.318 ( 0.000 0.000 -6.998) 6.998 7.963 ( 0.000 0.000 0.947) 0.947 8.015 ( 0.000 0.000 -1.337) 1.337 8.353 ( 0.000 0.000 -0.553) 0.553 8.449 ( 0.000 0.000 -5.452) 5.452 8.507 ( 0.000 0.000 1.701) 1.701 8.558 ( 0.000 0.000 1.572) 1.572 8.604 ( 0.000 0.000 -1.957) 1.957 8.621 ( 0.000 0.000 -0.728) 0.728 11.949 ( 0.000 0.000 0.735) 0.735 11.961 ( 0.000 0.000 0.582) 0.582 12.133 ( 0.000 0.000 -2.597) 2.597 12.154 ( 0.000 0.000 -3.177) 3.177 ======================= Grid point 106 (42/56) ======================= q-point: ( 0.17 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 4.330 0.000 5.228) 6.788 2.353 ( 0.991 0.000 12.625) 12.664 2.503 ( 3.258 0.000 -0.459) 3.290 2.533 ( -1.010 0.000 2.879) 3.052 2.623 ( 2.901 0.000 10.142) 10.549 2.637 ( 2.460 0.000 2.543) 3.538 2.643 ( -1.654 0.000 4.226) 4.538 2.688 ( 1.615 0.000 -0.746) 1.779 2.761 ( -1.696 0.000 5.484) 5.741 2.790 ( 3.089 0.000 -2.955) 4.275 2.847 ( 1.227 0.000 3.373) 3.589 2.992 ( 0.072 0.000 -7.154) 7.155 3.162 ( -0.750 0.000 5.933) 5.981 3.259 ( 2.467 0.000 4.647) 5.262 3.288 ( -4.002 0.000 4.886) 6.316 3.294 ( -4.924 0.000 1.655) 5.194 3.471 ( 3.313 0.000 -10.762) 11.261 3.514 ( 3.342 0.000 -4.474) 5.584 3.561 ( 7.396 0.000 -10.425) 12.782 3.561 ( 4.152 0.000 -1.442) 4.396 3.668 ( 0.092 0.000 -8.595) 8.595 3.774 ( 0.148 0.000 -9.559) 9.560 4.174 ( -2.814 0.000 5.699) 6.356 4.277 ( -3.293 0.000 -1.799) 3.752 4.307 ( -4.874 0.000 8.645) 9.924 4.376 ( -4.490 0.000 5.802) 7.336 4.587 ( -3.710 0.000 10.346) 10.991 4.671 ( -3.806 0.000 11.902) 12.496 4.792 ( 0.446 0.000 -0.345) 0.564 4.853 ( 2.679 0.000 -3.168) 4.149 5.016 ( -0.297 0.000 -1.029) 1.071 5.089 ( 1.822 0.000 -3.441) 3.894 5.434 ( -3.064 0.000 2.639) 4.043 5.483 ( -1.179 0.000 0.598) 1.322 5.502 ( 0.287 0.000 3.459) 3.471 5.512 ( 0.004 0.000 4.701) 4.701 5.728 ( -3.460 0.000 4.099) 5.364 5.737 ( -2.306 0.000 2.844) 3.661 5.792 ( 2.775 0.000 -0.068) 2.776 5.835 ( 3.687 0.000 -1.710) 4.065 5.979 ( -7.177 0.000 8.780) 11.340 6.125 ( -6.740 0.000 1.258) 6.856 6.218 ( -2.000 0.000 1.757) 2.663 6.277 ( -2.739 0.000 -1.079) 2.944 6.497 ( 2.125 0.000 1.184) 2.432 6.598 ( 2.488 0.000 -4.661) 5.283 6.729 ( 0.784 0.000 2.298) 2.428 6.793 ( -1.705 0.000 -4.244) 4.574 6.819 ( -0.887 0.000 -6.149) 6.212 6.919 ( -0.211 0.000 -6.528) 6.531 6.958 ( -3.938 0.000 -0.162) 3.941 6.968 ( -2.782 0.000 -0.133) 2.785 7.018 ( -1.109 0.000 -7.191) 7.276 7.061 ( -5.415 0.000 -4.275) 6.899 7.111 ( -2.030 0.000 -6.311) 6.629 7.183 ( -0.327 0.000 -8.088) 8.095 7.208 ( 7.276 0.000 0.374) 7.285 7.274 ( 6.191 0.000 1.292) 6.324 7.374 ( 6.437 0.000 -6.116) 8.879 7.468 ( 8.513 0.000 -7.465) 11.322 7.957 ( -0.720 0.000 1.028) 1.255 8.011 ( -0.611 0.000 -1.381) 1.511 8.281 ( -6.650 0.000 -0.590) 6.676 8.376 ( -6.745 0.000 -5.422) 8.654 8.493 ( -1.247 0.000 1.530) 1.974 8.531 ( -2.437 0.000 1.084) 2.667 8.582 ( -2.201 0.000 -1.070) 2.447 8.594 ( -2.170 0.000 -1.127) 2.446 11.982 ( 2.956 0.000 0.684) 3.035 11.993 ( 2.861 0.000 0.537) 2.911 12.139 ( 0.501 0.000 -2.245) 2.300 12.158 ( 0.270 0.000 -2.746) 2.759 ======================= Grid point 107 (43/56) ======================= q-point: ( 0.33 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 1.973 0.000 10.444) 10.629 2.425 ( 5.349 0.000 4.780) 7.174 2.493 ( -2.691 0.000 4.584) 5.316 2.555 ( -0.298 0.000 1.967) 1.989 2.658 ( 5.422 0.000 4.639) 7.135 2.672 ( 1.052 0.000 0.922) 1.399 2.705 ( -0.438 0.000 -0.681) 0.810 2.741 ( 7.444 0.000 6.805) 10.086 2.802 ( 5.293 0.000 5.356) 7.530 2.836 ( 1.485 0.000 -5.038) 5.252 2.903 ( 3.870 0.000 0.716) 3.936 2.989 ( -0.336 0.000 -4.444) 4.457 3.113 ( -3.070 0.000 6.190) 6.909 3.141 ( -8.340 0.000 7.532) 11.237 3.193 ( -6.986 0.000 1.638) 7.176 3.238 ( -4.414 0.000 1.886) 4.800 3.575 ( 2.338 0.000 -1.897) 3.011 3.587 ( 0.058 0.000 1.503) 1.504 3.635 ( 11.389 0.000 -1.843) 11.537 3.674 ( -0.777 0.000 -4.795) 4.858 3.758 ( 10.706 0.000 -5.677) 12.118 3.761 ( -2.510 0.000 -6.277) 6.760 4.158 ( -9.157 0.000 7.853) 12.063 4.172 ( 4.063 0.000 3.375) 5.282 4.238 ( -8.549 0.000 4.098) 9.481 4.247 ( 1.236 0.000 -0.645) 1.394 4.501 ( -4.307 0.000 8.752) 9.754 4.560 ( -6.582 0.000 8.080) 10.421 4.821 ( 2.418 0.000 0.860) 2.567 4.900 ( 0.963 0.000 -1.825) 2.063 5.029 ( 1.526 0.000 0.738) 1.695 5.101 ( -0.692 0.000 -1.001) 1.217 5.383 ( -1.183 0.000 1.248) 1.720 5.444 ( -2.369 0.000 -0.713) 2.474 5.493 ( -0.534 0.000 7.744) 7.763 5.554 ( 3.076 0.000 3.905) 4.971 5.629 ( -5.124 0.000 6.725) 8.455 5.682 ( -2.665 0.000 4.080) 4.874 5.831 ( -5.261 0.000 3.283) 6.201 5.876 ( 4.809 0.000 -0.044) 4.809 5.915 ( 3.616 0.000 -1.208) 3.813 5.961 ( -8.202 0.000 -2.398) 8.545 6.165 ( -2.776 0.000 -0.768) 2.881 6.201 ( -4.264 0.000 -2.700) 5.046 6.559 ( 3.740 0.000 0.175) 3.744 6.654 ( 2.686 0.000 -4.419) 5.171 6.750 ( -3.229 0.000 -2.717) 4.220 6.760 ( 2.364 0.000 2.307) 3.303 6.761 ( -3.951 0.000 -1.938) 4.401 6.910 ( -1.487 0.000 -3.032) 3.377 6.914 ( 0.909 0.000 -6.493) 6.556 6.922 ( -1.633 0.000 -2.772) 3.217 6.952 ( -3.917 0.000 -2.101) 4.445 7.031 ( 1.947 0.000 -7.682) 7.924 7.048 ( -3.435 0.000 -9.757) 10.344 7.158 ( -2.340 0.000 -9.655) 9.934 7.384 ( 8.903 0.000 -1.805) 9.084 7.468 ( 11.269 0.000 -0.039) 11.269 7.502 ( 5.151 0.000 -5.972) 7.887 7.642 ( 7.717 0.000 -7.947) 11.077 7.926 ( -2.055 0.000 1.152) 2.356 7.976 ( -2.899 0.000 -1.187) 3.133 8.100 ( -9.772 0.000 -0.600) 9.791 8.192 ( -10.255 0.000 -5.345) 11.564 8.466 ( -0.966 0.000 0.861) 1.294 8.478 ( -2.013 0.000 0.328) 2.039 8.527 ( -2.341 0.000 -0.178) 2.348 8.546 ( -2.394 0.000 -0.934) 2.570 12.055 ( 3.689 0.000 0.402) 3.711 12.065 ( 3.623 0.000 0.247) 3.631 12.144 ( -0.287 0.000 -1.321) 1.351 12.158 ( -0.535 0.000 -1.668) 1.752 ======================= Grid point 108 (44/56) ======================= q-point: (-0.50 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( -2.786 0.000 7.415) 7.921 2.433 ( 2.786 0.000 7.415) 7.921 2.514 ( -3.178 0.000 4.443) 5.463 2.514 ( 3.178 0.000 4.443) 5.463 2.691 ( -0.797 0.000 0.294) 0.850 2.691 ( 0.797 0.000 0.294) 0.850 2.787 ( -4.540 0.000 0.201) 4.544 2.787 ( 4.540 0.000 0.201) 4.544 2.915 ( -4.201 0.000 3.133) 5.241 2.915 ( 4.201 0.000 3.133) 5.241 2.954 ( -8.486 0.000 0.855) 8.529 2.954 ( 8.486 0.000 0.855) 8.529 3.031 ( -4.872 0.000 4.010) 6.310 3.031 ( 4.872 0.000 4.010) 6.310 3.122 ( -5.085 0.000 2.323) 5.591 3.122 ( 5.085 0.000 2.323) 5.591 3.600 ( -1.554 0.000 0.361) 1.595 3.600 ( 1.554 0.000 0.361) 1.595 3.683 ( -3.565 0.000 -2.977) 4.644 3.683 ( 3.565 0.000 -2.977) 4.644 3.870 ( -7.953 0.000 2.647) 8.382 3.870 ( 7.953 0.000 2.647) 8.382 4.050 ( -6.724 0.000 1.855) 6.975 4.050 ( 6.724 0.000 1.855) 6.975 4.277 ( -1.991 0.000 3.439) 3.973 4.277 ( 1.991 0.000 3.439) 3.973 4.445 ( -1.546 0.000 4.758) 5.003 4.445 ( 1.546 0.000 4.758) 5.003 4.879 ( -2.554 0.000 0.790) 2.674 4.879 ( 2.554 0.000 0.790) 2.674 5.070 ( -2.053 0.000 1.031) 2.297 5.070 ( 2.053 0.000 1.031) 2.297 5.395 ( -1.985 0.000 -0.937) 2.195 5.395 ( 1.985 0.000 -0.937) 2.195 5.513 ( -3.131 0.000 7.516) 8.142 5.513 ( 3.131 0.000 7.516) 8.142 5.636 ( -2.158 0.000 7.897) 8.186 5.636 ( 2.158 0.000 7.897) 8.186 5.819 ( -4.309 0.000 -4.365) 6.133 5.819 ( 4.309 0.000 -4.365) 6.133 5.953 ( -1.198 0.000 0.517) 1.304 5.953 ( 1.198 0.000 0.517) 1.304 6.134 ( -0.985 0.000 -3.665) 3.795 6.134 ( 0.985 0.000 -3.665) 3.795 6.648 ( -4.832 0.000 -0.130) 4.834 6.648 ( 4.832 0.000 -0.130) 4.834 6.707 ( -2.419 0.000 -3.310) 4.100 6.707 ( 2.419 0.000 -3.310) 4.100 6.829 ( -4.160 0.000 1.112) 4.306 6.829 ( 4.160 0.000 1.112) 4.306 6.919 ( -0.459 0.000 -3.340) 3.372 6.919 ( 0.459 0.000 -3.340) 3.372 6.969 ( -3.647 0.000 -9.351) 10.038 6.969 ( 3.647 0.000 -9.352) 10.038 7.094 ( -3.487 0.000 -9.970) 10.562 7.094 ( 3.487 0.000 -9.970) 10.562 7.530 ( -3.592 0.000 -4.309) 5.610 7.530 ( 3.592 0.000 -4.309) 5.610 7.686 ( -6.916 0.000 -4.054) 8.017 7.686 ( 6.916 0.000 -4.054) 8.017 7.913 ( -1.845 0.000 0.135) 1.849 7.913 ( 1.845 0.000 0.135) 1.849 8.006 ( -4.736 0.000 -3.525) 5.904 8.006 ( 4.736 0.000 -3.525) 5.904 8.459 ( -0.101 0.000 0.156) 0.186 8.459 ( 0.101 0.000 0.156) 0.186 8.507 ( -0.756 0.000 -0.200) 0.782 8.507 ( 0.756 0.000 -0.200) 0.782 12.118 ( -2.012 0.000 -0.387) 2.049 12.118 ( 2.012 0.000 -0.387) 2.049 12.129 ( -2.109 0.000 -0.412) 2.149 12.129 ( 2.109 0.000 -0.412) 2.149 ======================= Grid point 112 (45/56) ======================= q-point: ( 0.00 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 0.000 2.699 6.779) 7.296 2.344 ( 0.000 -0.597 11.617) 11.632 2.446 ( 0.000 -0.899 4.009) 4.109 2.477 ( 0.000 -3.435 8.624) 9.283 2.592 ( 0.000 0.159 1.015) 1.028 2.594 ( 0.000 -0.200 0.136) 0.242 2.716 ( 0.000 -0.043 0.199) 0.203 2.717 ( 0.000 0.331 1.895) 1.924 2.772 ( 0.000 4.852 3.331) 5.885 2.798 ( 0.000 0.156 5.181) 5.183 2.850 ( 0.000 2.727 2.714) 3.847 2.950 ( 0.000 -4.265 -5.049) 6.609 3.166 ( 0.000 1.602 4.836) 5.095 3.205 ( 0.000 -1.751 3.071) 3.536 3.355 ( 0.000 3.222 1.009) 3.377 3.405 ( 0.000 0.464 -5.554) 5.574 3.408 ( 0.000 -1.314 2.170) 2.537 3.451 ( 0.000 -3.254 -8.409) 9.017 3.468 ( 0.000 0.807 -9.330) 9.364 3.480 ( 0.000 -0.507 -10.611) 10.623 3.689 ( 0.000 1.568 -9.512) 9.641 3.737 ( 0.000 -2.708 -10.045) 10.404 4.199 ( 0.000 0.201 5.838) 5.841 4.244 ( 0.000 -4.021 2.633) 4.807 4.440 ( 0.000 5.385 7.341) 9.104 4.485 ( 0.000 2.026 3.264) 3.841 4.632 ( 0.000 0.243 10.729) 10.732 4.668 ( 0.000 -3.205 14.722) 15.067 4.822 ( 0.000 2.462 -2.300) 3.369 4.843 ( 0.000 1.222 -3.062) 3.297 5.002 ( 0.000 -2.030 -2.424) 3.162 5.013 ( 0.000 -2.537 -3.029) 3.951 5.467 ( 0.000 0.525 2.257) 2.317 5.495 ( 0.000 -1.690 3.730) 4.095 5.525 ( 0.000 3.306 1.176) 3.509 5.565 ( 0.000 3.862 1.372) 4.098 5.625 ( 0.000 -5.650 1.034) 5.744 5.659 ( 0.000 -4.603 1.217) 4.761 5.887 ( 0.000 5.264 3.824) 6.506 5.931 ( 0.000 4.255 -0.233) 4.261 6.044 ( 0.000 0.735 9.559) 9.588 6.144 ( 0.000 -5.246 3.394) 6.248 6.267 ( 0.000 1.990 1.905) 2.755 6.299 ( 0.000 -0.882 0.561) 1.046 6.483 ( 0.000 0.983 0.923) 1.348 6.522 ( 0.000 -2.783 -1.820) 3.326 6.776 ( 0.000 2.806 -0.069) 2.807 6.807 ( 0.000 -0.952 -2.371) 2.555 6.846 ( 0.000 3.198 -9.505) 10.028 6.929 ( 0.000 0.230 -5.050) 5.055 6.944 ( 0.000 -4.205 -5.125) 6.630 6.962 ( 0.000 -2.551 0.017) 2.551 7.092 ( 0.000 0.674 0.079) 0.678 7.105 ( 0.000 1.059 -0.178) 1.074 7.117 ( 0.000 1.201 -4.262) 4.428 7.129 ( 0.000 -1.217 -3.314) 3.530 7.230 ( 0.000 2.327 -6.379) 6.790 7.268 ( 0.000 -1.111 -6.310) 6.407 7.285 ( 0.000 0.716 -3.403) 3.478 7.305 ( 0.000 -1.051 -5.597) 5.695 7.970 ( 0.000 0.739 0.256) 0.782 7.994 ( 0.000 -1.504 -0.863) 1.734 8.383 ( 0.000 2.364 -1.625) 2.869 8.429 ( 0.000 -1.806 -4.049) 4.434 8.519 ( 0.000 1.073 1.530) 1.869 8.545 ( 0.000 -1.194 1.485) 1.906 8.610 ( 0.000 0.464 -1.685) 1.748 8.618 ( 0.000 -0.292 -1.048) 1.088 11.952 ( 0.000 0.286 0.710) 0.766 11.958 ( 0.000 -0.276 0.635) 0.693 12.138 ( 0.000 0.471 -2.756) 2.796 12.149 ( 0.000 -0.482 -3.045) 3.083 ======================= Grid point 113 (46/56) ======================= q-point: ( 0.17 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 3.299 1.767 6.957) 7.900 2.360 ( 1.445 0.108 11.454) 11.546 2.490 ( 4.161 -0.633 3.048) 5.197 2.511 ( 3.175 -2.353 6.860) 7.917 2.580 ( -1.051 0.355 2.922) 3.125 2.606 ( -0.337 -1.567 2.377) 2.867 2.697 ( 1.174 1.941 -0.181) 2.275 2.732 ( 0.562 -0.957 0.331) 1.158 2.780 ( 0.846 3.302 1.876) 3.891 2.805 ( 1.027 0.995 3.223) 3.526 2.860 ( 0.977 2.437 1.864) 3.220 2.952 ( 0.106 -4.060 -4.267) 5.891 3.180 ( -0.782 1.582 5.728) 5.994 3.221 ( -0.457 -2.238 5.431) 5.892 3.307 ( -3.762 1.321 0.152) 3.990 3.319 ( -3.320 0.973 2.946) 4.544 3.467 ( 3.888 0.232 -7.710) 8.639 3.509 ( 5.306 -3.004 -4.361) 7.497 3.525 ( 4.017 0.909 -6.664) 7.833 3.553 ( 5.019 -1.293 -6.260) 8.127 3.700 ( 1.231 2.416 -8.908) 9.311 3.749 ( 1.048 -2.127 -9.336) 9.632 4.151 ( -3.906 -0.136 4.760) 6.159 4.195 ( -3.952 -4.210 2.091) 6.141 4.391 ( -4.221 5.067 6.759) 9.443 4.434 ( -4.600 1.746 3.585) 6.088 4.590 ( -3.639 0.605 11.548) 12.123 4.631 ( -3.522 -3.037 12.491) 13.328 4.829 ( 0.889 3.124 -0.976) 3.391 4.871 ( 2.363 0.440 -2.796) 3.687 4.991 ( -0.287 -0.815 -1.540) 1.766 5.036 ( 1.115 -3.957 -3.061) 5.126 5.456 ( -1.057 1.533 2.991) 3.523 5.492 ( -0.034 -1.687 4.173) 4.501 5.516 ( -0.589 3.772 0.925) 3.928 5.557 ( -0.797 3.522 1.717) 3.999 5.630 ( 0.331 -5.172 1.119) 5.302 5.660 ( -0.117 -4.487 1.766) 4.823 5.866 ( -1.850 4.179 4.592) 6.479 5.935 ( -0.954 -0.152 2.044) 2.261 5.962 ( -5.655 4.334 5.731) 9.144 6.080 ( -5.198 -4.307 0.921) 6.813 6.241 ( -2.458 1.676 1.032) 3.149 6.268 ( -2.819 -0.859 -0.296) 2.962 6.507 ( 2.210 1.128 0.246) 2.494 6.550 ( 2.385 -2.931 -2.072) 4.310 6.772 ( -0.529 1.663 -1.152) 2.092 6.796 ( -1.035 -0.935 -2.297) 2.688 6.829 ( -1.263 3.530 -6.131) 7.186 6.912 ( -1.665 -2.265 -3.610) 4.575 6.927 ( -1.208 -0.415 -2.018) 2.389 6.942 ( -0.377 -2.202 -3.834) 4.437 7.041 ( -3.615 1.303 -4.575) 5.975 7.056 ( -4.933 -0.353 -4.524) 6.702 7.128 ( -1.210 1.478 -5.886) 6.188 7.163 ( -1.321 -1.597 -7.203) 7.495 7.229 ( 6.512 1.518 -0.155) 6.688 7.257 ( 6.236 -1.202 0.488) 6.369 7.405 ( 7.117 2.323 -6.261) 9.759 7.449 ( 8.093 -1.739 -7.026) 10.858 7.962 ( -0.870 0.651 0.273) 1.121 7.987 ( -0.876 -1.648 -0.888) 2.067 8.315 ( -6.378 2.508 -1.597) 7.037 8.360 ( -6.470 -1.578 -3.959) 7.747 8.502 ( -1.497 0.766 1.207) 2.070 8.520 ( -2.107 -0.878 1.021) 2.501 8.585 ( -2.293 0.280 -1.089) 2.554 8.591 ( -2.276 -0.261 -1.111) 2.546 11.985 ( 2.931 0.260 0.660) 3.016 11.990 ( 2.884 -0.253 0.587) 2.953 12.144 ( 0.444 0.413 -2.383) 2.459 12.153 ( 0.328 -0.424 -2.632) 2.686 ======================= Grid point 114 (47/56) ======================= q-point: ( 0.33 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 2.415 1.251 9.814) 10.184 2.418 ( 3.689 -0.458 7.432) 8.310 2.524 ( -2.675 1.936 5.489) 6.406 2.553 ( -1.874 -0.788 4.125) 4.599 2.619 ( 6.891 -0.846 3.451) 7.753 2.646 ( 6.783 -2.709 1.209) 7.404 2.731 ( 0.947 2.941 -2.667) 4.082 2.785 ( 3.355 2.233 1.734) 4.387 2.808 ( 1.831 -0.897 -1.042) 2.290 2.844 ( 3.044 0.682 2.599) 4.060 2.904 ( 3.585 0.982 1.062) 3.866 2.956 ( 0.541 -2.861 -1.863) 3.457 3.112 ( -5.133 0.186 6.035) 7.925 3.126 ( -7.015 -1.074 6.449) 9.589 3.210 ( -6.328 1.427 1.103) 6.580 3.235 ( -5.447 -0.658 1.401) 5.663 3.570 ( 3.491 -0.078 -0.185) 3.496 3.578 ( 1.433 -0.662 1.414) 2.120 3.657 ( 8.985 1.553 -3.580) 9.795 3.677 ( 2.690 -0.103 -5.081) 5.750 3.744 ( 2.980 -0.180 -4.478) 5.382 3.759 ( 2.968 -0.961 -5.243) 6.101 4.079 ( -3.729 -1.221 4.293) 5.816 4.120 ( -3.606 -4.483 2.480) 6.265 4.302 ( -2.297 4.919 4.213) 6.872 4.333 ( -3.153 2.288 2.149) 4.449 4.498 ( -4.978 0.113 9.228) 10.485 4.528 ( -6.164 -2.455 8.857) 11.067 4.865 ( 2.520 3.787 0.683) 4.600 4.923 ( 2.073 0.772 -0.959) 2.411 4.989 ( 0.064 -1.785 0.007) 1.786 5.042 ( -0.737 -4.411 -1.023) 4.588 5.440 ( 0.070 3.881 1.891) 4.318 5.487 ( -0.798 1.432 3.177) 3.575 5.506 ( -0.733 1.762 2.030) 2.786 5.548 ( 0.480 -0.099 3.116) 3.155 5.618 ( -1.573 -0.726 4.043) 4.399 5.652 ( -0.256 -2.818 2.642) 3.871 5.780 ( -7.545 -1.375 6.943) 10.345 5.809 ( -4.354 -3.667 4.361) 7.171 5.981 ( 2.883 3.340 -2.816) 5.234 6.004 ( -0.335 1.396 -3.649) 3.921 6.172 ( -3.920 0.628 -1.029) 4.102 6.189 ( -4.560 -0.936 -2.001) 5.067 6.569 ( 3.605 1.122 -0.517) 3.811 6.610 ( 3.245 -2.735 -2.218) 4.788 6.740 ( -2.970 -0.232 -1.934) 3.552 6.747 ( -3.541 -0.840 -1.983) 4.144 6.820 ( 0.836 3.805 -0.497) 3.927 6.886 ( -0.317 -2.031 -3.379) 3.955 6.916 ( -1.369 -0.210 -4.121) 4.348 6.926 ( -1.592 -0.508 -2.785) 3.248 6.966 ( -1.429 2.262 -4.567) 5.293 7.010 ( 1.066 -1.806 -7.379) 7.671 7.077 ( -3.182 2.243 -8.698) 9.529 7.128 ( -2.493 -2.450 -9.289) 9.925 7.405 ( 9.343 1.757 -1.617) 9.644 7.442 ( 10.186 -1.625 -0.887) 10.352 7.546 ( 5.877 3.075 -6.288) 9.140 7.610 ( 6.713 -2.734 -7.384) 10.347 7.929 ( -1.958 0.431 0.288) 2.025 7.950 ( -2.348 -1.601 -0.812) 2.956 8.138 ( -9.889 2.607 -1.588) 10.349 8.180 ( -10.159 -1.278 -3.859) 10.943 8.472 ( -0.814 0.441 0.537) 1.070 8.478 ( -1.391 -0.077 0.306) 1.426 8.529 ( -2.676 0.214 -0.327) 2.704 8.538 ( -2.637 -0.598 -0.731) 2.801 12.058 ( 3.673 0.217 0.376) 3.698 12.062 ( 3.640 -0.211 0.300) 3.659 12.147 ( -0.350 0.295 -1.420) 1.492 12.154 ( -0.474 -0.306 -1.592) 1.689 ======================= Grid point 115 (48/56) ======================= q-point: (-0.50 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( -2.321 1.923 7.284) 7.883 2.452 ( 2.321 1.923 7.284) 7.883 2.499 ( -2.436 -1.916 6.930) 7.591 2.499 ( 2.436 -1.916 6.930) 7.591 2.725 ( -1.874 3.207 -2.884) 4.702 2.725 ( 1.874 3.207 -2.884) 4.702 2.782 ( -4.340 -1.301 -2.209) 5.041 2.782 ( 4.340 -1.301 -2.209) 5.041 2.898 ( -6.149 0.051 5.268) 8.097 2.898 ( 6.149 0.051 5.268) 8.097 2.933 ( -4.936 -2.392 3.622) 6.573 2.933 ( 4.936 -2.392 3.622) 6.573 3.060 ( -5.206 2.533 2.692) 6.385 3.060 ( 5.206 2.533 2.692) 6.385 3.108 ( -4.970 -1.606 1.835) 5.536 3.108 ( 4.970 -1.606 1.835) 5.536 3.618 ( -1.906 1.738 -0.115) 2.582 3.618 ( 1.906 1.738 -0.115) 2.582 3.660 ( -2.903 -1.931 -1.644) 3.855 3.660 ( 2.903 -1.931 -1.644) 3.855 3.901 ( -7.539 2.866 1.904) 8.287 3.901 ( 7.539 2.866 1.904) 8.287 3.982 ( -6.970 -4.670 1.545) 8.531 3.982 ( 6.970 -4.670 1.545) 8.531 4.339 ( -0.989 4.318 4.105) 6.039 4.339 ( 0.989 4.318 4.105) 6.039 4.416 ( -0.721 -2.774 4.672) 5.481 4.416 ( 0.721 -2.774 4.672) 5.481 4.920 ( -2.217 3.687 0.767) 4.371 4.920 ( 2.218 3.687 0.767) 4.371 5.011 ( -1.862 -4.541 0.857) 4.982 5.011 ( 1.862 -4.541 0.857) 4.982 5.461 ( -1.523 4.679 0.182) 4.924 5.461 ( 1.523 4.679 0.182) 4.924 5.516 ( -2.407 -0.361 5.499) 6.013 5.516 ( 2.407 -0.361 5.499) 6.013 5.637 ( -2.151 0.875 6.719) 7.109 5.637 ( 2.151 0.875 6.719) 7.109 5.715 ( -2.879 -6.320 0.172) 6.947 5.715 ( 2.879 -6.320 0.172) 6.947 6.036 ( -0.079 4.843 -2.263) 5.346 6.036 ( 0.079 4.843 -2.263) 5.346 6.111 ( -0.566 -2.303 -3.421) 4.163 6.111 ( 0.566 -2.303 -3.421) 4.163 6.653 ( -4.365 0.629 -0.720) 4.468 6.653 ( 4.365 0.629 -0.720) 4.468 6.680 ( -3.371 -1.850 -2.070) 4.367 6.680 ( 3.371 -1.850 -2.070) 4.367 6.858 ( -2.668 2.065 -0.686) 3.443 6.858 ( 2.668 2.065 -0.686) 3.443 6.896 ( -1.003 -1.557 -2.729) 3.298 6.896 ( 1.003 -1.557 -2.729) 3.298 7.005 ( -3.403 2.687 -8.928) 9.926 7.005 ( 3.403 2.687 -8.929) 9.926 7.063 ( -3.359 -2.592 -9.482) 10.388 7.063 ( 3.359 -2.592 -9.482) 10.388 7.564 ( -3.812 3.071 -4.293) 6.511 7.564 ( 3.812 3.071 -4.293) 6.511 7.640 ( -5.122 -3.685 -4.094) 7.522 7.640 ( 5.122 -3.685 -4.094) 7.522 7.945 ( -3.395 2.430 -0.930) 4.278 7.945 ( 3.395 2.430 -0.930) 4.278 7.990 ( -4.602 -1.613 -2.670) 5.559 7.990 ( 4.602 -1.613 -2.670) 5.559 8.471 ( -0.195 1.109 0.027) 1.126 8.471 ( 0.195 1.109 0.027) 1.126 8.496 ( -0.583 -1.034 -0.146) 1.196 8.496 ( 0.583 -1.034 -0.146) 1.196 12.121 ( -2.036 0.239 -0.393) 2.087 12.121 ( 2.036 0.239 -0.393) 2.087 12.127 ( -2.084 -0.241 -0.405) 2.137 12.127 ( 2.084 -0.241 -0.405) 2.137 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 0.000 0.000 -5.836) 5.836 2.386 ( 0.000 0.000 5.836) 5.836 2.530 ( 0.000 0.000 -4.522) 4.522 2.530 ( 0.000 0.000 4.522) 4.522 2.647 ( 0.000 0.000 -1.550) 1.550 2.647 ( 0.000 0.000 1.550) 1.550 2.721 ( 0.000 0.000 -0.120) 0.120 2.721 ( 0.000 0.000 0.120) 0.120 2.817 ( 0.000 0.000 -9.747) 9.747 2.817 ( 0.000 0.000 9.747) 9.747 2.884 ( 0.000 0.000 -1.305) 1.305 2.884 ( 0.000 0.000 1.305) 1.305 3.220 ( 0.000 0.000 -1.134) 1.134 3.220 ( 0.000 0.000 1.134) 1.134 3.332 ( 0.000 0.000 -0.631) 0.631 3.332 ( 0.000 0.000 0.631) 0.631 3.352 ( 0.000 0.000 -4.276) 4.276 3.352 ( 0.000 0.000 4.276) 4.276 3.425 ( 0.000 0.000 -2.701) 2.701 3.425 ( 0.000 0.000 2.701) 2.701 3.623 ( 0.000 0.000 -3.784) 3.784 3.623 ( 0.000 0.000 3.784) 3.784 4.286 ( 0.000 0.000 -1.880) 1.880 4.286 ( 0.000 0.000 1.880) 1.880 4.454 ( 0.000 0.000 -1.528) 1.528 4.454 ( 0.000 0.000 1.528) 1.528 4.791 ( 0.000 0.000 -0.674) 0.674 4.791 ( 0.000 0.000 0.674) 0.674 4.816 ( 0.000 0.000 -4.461) 4.461 4.816 ( 0.000 0.000 4.461) 4.461 5.006 ( 0.000 0.000 -0.193) 0.193 5.006 ( 0.000 0.000 0.194) 0.194 5.506 ( 0.000 0.000 -0.237) 0.237 5.506 ( 0.000 0.000 0.237) 0.237 5.530 ( 0.000 0.000 -1.870) 1.870 5.530 ( 0.000 0.000 1.870) 1.870 5.771 ( 0.000 0.000 -0.147) 0.147 5.771 ( 0.000 0.000 0.147) 0.147 5.792 ( 0.000 0.000 -0.510) 0.510 5.792 ( 0.000 0.000 0.510) 0.510 6.214 ( 0.000 0.000 -3.819) 3.819 6.214 ( 0.000 0.000 3.819) 3.819 6.285 ( 0.000 0.000 -1.681) 1.681 6.285 ( 0.000 0.000 1.681) 1.681 6.579 ( 0.000 0.000 -2.962) 2.962 6.579 ( 0.000 0.000 2.962) 2.962 6.661 ( 0.000 0.000 -3.630) 3.630 6.661 ( 0.000 0.000 3.630) 3.630 6.796 ( 0.000 0.000 -4.995) 4.995 6.796 ( 0.000 0.000 4.995) 4.995 7.038 ( 0.000 0.000 -1.487) 1.487 7.038 ( 0.000 0.000 1.487) 1.487 7.042 ( 0.000 0.000 -4.922) 4.922 7.042 ( 0.000 0.000 4.922) 4.922 7.092 ( 0.000 0.000 -0.265) 0.265 7.092 ( 0.000 0.000 0.265) 0.265 7.184 ( 0.000 0.000 -2.769) 2.769 7.184 ( 0.000 0.000 2.769) 2.769 7.238 ( 0.000 0.000 -0.286) 0.286 7.238 ( 0.000 0.000 0.286) 0.286 7.986 ( 0.000 0.000 -1.340) 1.340 7.986 ( 0.000 0.000 1.340) 1.340 8.368 ( 0.000 0.000 -2.294) 2.294 8.368 ( 0.000 0.000 2.294) 2.294 8.551 ( 0.000 0.000 -2.331) 2.331 8.551 ( 0.000 0.000 2.331) 2.331 8.598 ( 0.000 0.000 -1.421) 1.421 8.598 ( 0.000 0.000 1.421) 1.421 11.967 ( 0.000 0.000 -0.506) 0.506 11.967 ( 0.000 0.000 0.506) 0.506 12.108 ( 0.000 0.000 -0.725) 0.725 12.108 ( 0.000 0.000 0.725) 0.725 ======================= Grid point 128 (50/56) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 3.859 0.000 -5.474) 6.698 2.428 ( 3.859 0.000 5.474) 6.698 2.532 ( -0.043 0.000 -4.305) 4.305 2.532 ( -0.043 0.000 4.305) 4.305 2.659 ( 1.085 0.000 -0.991) 1.470 2.659 ( 1.085 0.000 0.991) 1.470 2.719 ( -0.023 0.000 -3.857) 3.857 2.719 ( -0.023 0.000 3.857) 3.857 2.834 ( 1.711 0.000 -9.012) 9.173 2.834 ( 1.711 0.000 9.012) 9.173 2.858 ( -0.984 0.000 -2.717) 2.889 2.858 ( -0.984 0.000 2.717) 2.889 3.277 ( -0.485 0.000 -6.423) 6.441 3.277 ( -0.485 0.000 6.423) 6.441 3.325 ( -3.113 0.000 -2.347) 3.899 3.325 ( -3.113 0.000 2.347) 3.899 3.389 ( 9.654 0.000 -6.537) 11.659 3.389 ( 9.654 0.000 6.537) 11.659 3.495 ( 5.547 0.000 -4.503) 7.145 3.495 ( 5.547 0.000 4.503) 7.145 3.628 ( 0.730 0.000 -4.354) 4.415 3.628 ( 0.730 0.000 4.354) 4.415 4.239 ( -3.392 0.000 -2.046) 3.961 4.239 ( -3.392 0.000 2.046) 3.961 4.411 ( -4.499 0.000 -1.865) 4.870 4.411 ( -4.499 0.000 1.865) 4.870 4.766 ( -4.728 0.000 -3.753) 6.036 4.766 ( -4.728 0.000 3.753) 6.037 4.805 ( 1.566 0.000 -1.469) 2.147 4.805 ( 1.566 0.000 1.469) 2.147 5.023 ( 1.564 0.000 -2.172) 2.676 5.023 ( 1.564 0.000 2.172) 2.676 5.478 ( -2.509 0.000 -1.271) 2.812 5.478 ( -2.509 0.000 1.271) 2.812 5.547 ( 1.623 0.000 -1.316) 2.090 5.547 ( 1.623 0.000 1.316) 2.090 5.760 ( -2.808 0.000 -0.627) 2.877 5.760 ( -2.808 0.000 0.627) 2.877 5.805 ( 3.062 0.000 -1.216) 3.294 5.805 ( 3.062 0.000 1.216) 3.294 6.120 ( -8.235 0.000 -3.895) 9.110 6.120 ( -8.235 0.000 3.895) 9.110 6.251 ( -3.166 0.000 -1.458) 3.485 6.251 ( -3.166 0.000 1.458) 3.485 6.585 ( 0.620 0.000 -3.882) 3.931 6.585 ( 0.620 0.000 3.882) 3.931 6.668 ( 0.616 0.000 -3.940) 3.988 6.668 ( 0.616 0.000 3.940) 3.988 6.802 ( 0.600 0.000 -4.721) 4.759 6.802 ( 0.600 0.000 4.721) 4.759 6.988 ( -3.449 0.000 -2.278) 4.133 6.988 ( -3.449 0.000 2.278) 4.133 7.003 ( -5.086 0.000 -2.937) 5.873 7.003 ( -5.086 0.000 2.937) 5.873 7.041 ( -1.401 0.000 -4.590) 4.799 7.041 ( -1.401 0.000 4.590) 4.799 7.264 ( 6.185 0.000 -4.397) 7.588 7.264 ( 6.185 0.000 4.397) 7.588 7.339 ( 7.480 0.000 -4.953) 8.971 7.339 ( 7.480 0.000 4.953) 8.971 7.981 ( -0.618 0.000 -1.374) 1.506 7.981 ( -0.618 0.000 1.374) 1.506 8.297 ( -6.674 0.000 -2.250) 7.043 8.297 ( -6.674 0.000 2.250) 7.043 8.529 ( -2.074 0.000 -1.606) 2.623 8.529 ( -2.074 0.000 1.606) 2.623 8.573 ( -2.028 0.000 -0.819) 2.187 8.573 ( -2.028 0.000 0.819) 2.187 11.998 ( 2.774 0.000 -0.458) 2.811 11.998 ( 2.774 0.000 0.458) 2.811 12.118 ( 0.843 0.000 -0.639) 1.058 12.118 ( 0.843 0.000 0.639) 1.058 ======================= Grid point 130 (51/56) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( -0.405 0.000 -2.681) 2.711 2.526 ( -0.405 0.000 2.681) 2.711 2.526 ( 4.632 0.000 -4.431) 6.410 2.526 ( 4.632 0.000 4.431) 6.410 2.680 ( 0.558 0.000 -0.932) 1.087 2.680 ( 0.558 0.000 0.932) 1.087 2.731 ( 1.229 0.000 -4.578) 4.740 2.731 ( 1.229 0.000 4.578) 4.740 2.884 ( 3.471 0.000 -2.537) 4.299 2.884 ( 3.471 0.000 2.537) 4.299 2.887 ( 3.596 0.000 -6.064) 7.050 2.887 ( 3.596 0.000 6.064) 7.050 3.214 ( -4.421 0.000 -3.670) 5.746 3.214 ( -4.421 0.000 3.670) 5.746 3.215 ( -7.287 0.000 -0.552) 7.308 3.215 ( -7.287 0.000 0.552) 7.308 3.581 ( 2.350 0.000 -2.289) 3.281 3.581 ( 2.350 0.000 2.289) 3.281 3.655 ( 0.709 0.000 -3.671) 3.738 3.655 ( 0.709 0.000 3.671) 3.738 3.660 ( 14.552 0.000 -3.692) 15.013 3.660 ( 14.552 0.000 3.692) 15.013 4.222 ( 3.267 0.000 -1.803) 3.732 4.222 ( 3.267 0.000 1.803) 3.732 4.260 ( -9.909 0.000 -1.989) 10.107 4.260 ( -9.909 0.000 1.989) 10.107 4.629 ( -8.013 0.000 -2.107) 8.285 4.629 ( -8.013 0.000 2.107) 8.285 4.855 ( 2.751 0.000 -2.202) 3.524 4.855 ( 2.751 0.000 2.202) 3.524 5.061 ( 1.740 0.000 -2.292) 2.878 5.061 ( 1.740 0.000 2.292) 2.878 5.417 ( -2.856 0.000 -1.782) 3.366 5.417 ( -2.856 0.000 1.782) 3.366 5.591 ( 1.873 0.000 -1.174) 2.211 5.591 ( 1.873 0.000 1.174) 2.211 5.700 ( -1.639 0.000 -1.636) 2.316 5.700 ( -1.639 0.000 1.636) 2.316 5.888 ( 4.631 0.000 -1.163) 4.775 5.888 ( 4.631 0.000 1.163) 4.775 5.924 ( -9.461 0.000 -3.604) 10.125 5.924 ( -9.461 0.000 3.605) 10.125 6.165 ( -4.736 0.000 -0.833) 4.809 6.165 ( -4.736 0.000 0.833) 4.809 6.609 ( 1.754 0.000 -3.437) 3.859 6.609 ( 1.754 0.000 3.437) 3.859 6.677 ( -0.083 0.000 -2.578) 2.579 6.677 ( -0.083 0.000 2.578) 2.579 6.822 ( 1.417 0.000 -3.790) 4.046 6.822 ( 1.417 0.000 3.790) 4.046 6.902 ( -3.771 0.000 -3.620) 5.228 6.902 ( -3.771 0.000 3.620) 5.228 6.919 ( -3.079 0.000 -0.895) 3.206 6.919 ( -3.079 0.000 0.895) 3.206 7.007 ( -1.889 0.000 -4.207) 4.611 7.007 ( -1.889 0.000 4.207) 4.611 7.404 ( 6.515 0.000 -3.312) 7.308 7.404 ( 6.515 0.000 3.312) 7.308 7.514 ( 8.872 0.000 -4.380) 9.895 7.514 ( 8.872 0.000 4.380) 9.895 7.951 ( -2.329 0.000 -1.237) 2.637 7.951 ( -2.329 0.000 1.237) 2.637 8.115 ( -9.903 0.000 -2.173) 10.139 8.115 ( -9.903 0.000 2.173) 10.139 8.480 ( -2.000 0.000 -0.316) 2.025 8.480 ( -2.000 0.000 0.316) 2.025 8.529 ( -1.932 0.000 -0.495) 1.995 8.529 ( -1.932 0.000 0.495) 1.995 12.066 ( 3.286 0.000 -0.367) 3.306 12.066 ( 3.286 0.000 0.367) 3.306 12.133 ( 0.300 0.000 -0.463) 0.552 12.133 ( 0.300 0.000 0.463) 0.552 ======================= Grid point 132 (52/56) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( -0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.684 ( -0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.751 ( -0.000 0.000 0.000) 0.000 2.751 ( -0.000 0.000 0.000) 0.000 2.945 ( -0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.971 ( -0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.082 ( -0.000 0.000 0.000) 0.000 3.082 ( -0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.611 ( -0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.899 ( -0.000 0.000 0.000) 0.000 3.899 ( -0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.497 ( -0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.383 ( 0.000 0.000 0.000) 0.000 5.383 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 5.741 ( -0.000 0.000 0.000) 0.000 5.741 ( 0.000 0.000 0.000) 0.000 5.773 ( -0.000 0.000 0.000) 0.000 5.773 ( 0.000 0.000 0.000) 0.000 5.958 ( -0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 6.094 ( -0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 6.650 ( -0.000 0.000 -0.000) 0.000 6.650 ( 0.000 0.000 -0.000) 0.000 6.655 ( -0.000 0.000 0.000) 0.000 6.655 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 -0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.867 ( -0.000 0.000 -0.000) 0.000 6.867 ( -0.000 0.000 0.000) 0.000 6.982 ( 0.000 0.000 0.000) 0.000 6.982 ( 0.000 0.000 0.000) 0.000 7.485 ( 0.000 0.000 0.000) 0.000 7.485 ( -0.000 0.000 0.000) 0.000 7.642 ( -0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.914 ( -0.000 0.000 0.000) 0.000 7.914 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 8.461 ( -0.000 0.000 0.000) 0.000 8.461 ( -0.000 0.000 0.000) 0.000 8.506 ( 0.000 0.000 0.000) 0.000 8.506 ( 0.000 0.000 0.000) 0.000 12.115 ( 0.000 0.000 0.000) 0.000 12.115 ( -0.000 0.000 0.000) 0.000 12.125 ( 0.000 0.000 0.000) 0.000 12.125 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (53/56) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 0.000 1.781 -3.815) 4.210 2.411 ( 0.000 1.781 3.815) 4.210 2.532 ( 0.000 -0.373 -3.503) 3.523 2.532 ( 0.000 -0.373 3.503) 3.523 2.597 ( 0.000 -2.191 -0.433) 2.233 2.597 ( 0.000 -2.191 0.433) 2.233 2.720 ( 0.000 -0.536 -1.052) 1.180 2.720 ( 0.000 -0.536 1.052) 1.180 2.859 ( 0.000 2.814 -3.990) 4.882 2.859 ( 0.000 2.814 3.990) 4.882 2.890 ( 0.000 -0.073 -0.695) 0.699 2.890 ( 0.000 -0.073 0.695) 0.699 3.228 ( 0.000 0.562 -0.729) 0.921 3.228 ( 0.000 0.562 0.729) 0.921 3.321 ( 0.000 -0.713 -0.019) 0.713 3.321 ( 0.000 -0.713 0.019) 0.713 3.337 ( 0.000 -0.932 -2.354) 2.532 3.337 ( 0.000 -0.932 2.354) 2.532 3.436 ( 0.000 0.670 -1.303) 1.465 3.436 ( 0.000 0.670 1.303) 1.465 3.605 ( 0.000 -1.132 -1.977) 2.278 3.605 ( 0.000 -1.132 1.977) 2.278 4.253 ( 0.000 -1.539 -0.844) 1.755 4.253 ( 0.000 -1.539 0.844) 1.755 4.509 ( 0.000 2.909 -0.882) 3.040 4.509 ( 0.000 2.909 0.882) 3.040 4.799 ( 0.000 0.402 -0.534) 0.668 4.799 ( 0.000 0.402 0.534) 0.668 4.819 ( 0.000 0.382 -1.251) 1.308 4.819 ( 0.000 0.382 1.251) 1.308 4.975 ( 0.000 -2.006 -0.168) 2.013 4.975 ( 0.000 -2.006 0.168) 2.013 5.497 ( 0.000 -0.200 -1.494) 1.507 5.497 ( 0.000 -0.200 1.494) 1.508 5.561 ( 0.000 2.008 -1.356) 2.423 5.561 ( 0.000 2.008 1.356) 2.423 5.652 ( 0.000 -4.541 -1.304) 4.725 5.652 ( 0.000 -4.542 1.304) 4.725 5.925 ( 0.000 5.191 -0.622) 5.228 5.925 ( 0.000 5.191 0.622) 5.228 6.178 ( 0.000 -2.388 -2.376) 3.368 6.178 ( 0.000 -2.388 2.376) 3.368 6.295 ( 0.000 0.452 -0.837) 0.951 6.295 ( 0.000 0.452 0.837) 0.952 6.563 ( 0.000 -0.919 -0.912) 1.294 6.563 ( 0.000 -0.919 0.912) 1.294 6.666 ( 0.000 0.366 -1.202) 1.257 6.666 ( 0.000 0.366 1.202) 1.257 6.828 ( 0.000 2.153 -3.225) 3.878 6.828 ( 0.000 2.153 3.225) 3.878 6.964 ( 0.000 -3.095 -1.151) 3.302 6.964 ( 0.000 -3.095 1.151) 3.302 7.083 ( 0.000 -0.065 -0.891) 0.893 7.083 ( 0.000 -0.065 0.891) 0.893 7.107 ( 0.000 1.877 -0.818) 2.047 7.107 ( 0.000 1.877 0.818) 2.047 7.173 ( 0.000 -0.889 -2.006) 2.194 7.173 ( 0.000 -0.889 2.006) 2.194 7.244 ( 0.000 0.362 -0.145) 0.390 7.244 ( 0.000 0.362 0.145) 0.390 7.978 ( 0.000 -0.460 -0.625) 0.776 7.978 ( 0.000 -0.460 0.625) 0.776 8.375 ( 0.000 0.397 -1.079) 1.150 8.375 ( 0.000 0.397 1.079) 1.150 8.555 ( 0.000 0.265 -1.471) 1.494 8.555 ( 0.000 0.265 1.471) 1.494 8.593 ( 0.000 -0.327 -0.991) 1.044 8.593 ( 0.000 -0.327 0.991) 1.044 11.967 ( 0.000 0.029 -0.255) 0.257 11.967 ( 0.000 0.029 0.255) 0.257 12.108 ( 0.000 -0.030 -0.365) 0.366 12.108 ( 0.000 -0.030 0.365) 0.366 ======================= Grid point 142 (54/56) ======================= q-point: ( 0.17 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( 3.938 1.965 -4.032) 5.969 2.453 ( 3.938 1.965 4.032) 5.969 2.536 ( 0.388 -0.481 -4.110) 4.157 2.536 ( 0.388 -0.481 4.110) 4.157 2.627 ( 2.535 -0.961 -0.926) 2.865 2.627 ( 2.535 -0.961 0.926) 2.865 2.700 ( -1.587 -1.726 -1.833) 2.976 2.700 ( -1.587 -1.726 1.833) 2.976 2.854 ( 0.019 1.566 -2.842) 3.245 2.854 ( 0.019 1.566 2.842) 3.245 2.882 ( 0.252 1.068 -1.608) 1.947 2.882 ( 0.252 1.068 1.608) 1.947 3.281 ( -1.753 0.403 -4.551) 4.894 3.281 ( -1.753 0.403 4.551) 4.894 3.303 ( -2.295 -1.465 -0.179) 2.729 3.303 ( -2.295 -1.465 0.179) 2.729 3.380 ( 9.781 -0.462 -2.921) 10.218 3.380 ( 9.781 -0.462 2.921) 10.218 3.521 ( 6.496 1.677 -3.614) 7.621 3.521 ( 6.496 1.677 3.614) 7.621 3.608 ( 0.621 -1.415 -3.294) 3.638 3.608 ( 0.621 -1.415 3.294) 3.638 4.199 ( -4.214 -1.886 -0.971) 4.718 4.199 ( -4.214 -1.886 0.971) 4.718 4.464 ( -4.412 2.655 -0.974) 5.240 4.464 ( -4.412 2.655 0.974) 5.240 4.761 ( -4.845 -0.295 -1.968) 5.238 4.761 ( -4.845 -0.295 1.968) 5.238 4.829 ( 2.298 1.790 -1.013) 3.084 4.829 ( 2.298 1.790 1.014) 3.084 4.984 ( 0.841 -2.667 -1.329) 3.096 4.984 ( 0.841 -2.667 1.329) 3.096 5.504 ( -0.175 1.659 -1.709) 2.388 5.504 ( -0.175 1.659 1.709) 2.388 5.552 ( -0.099 0.712 -1.821) 1.958 5.552 ( -0.099 0.712 1.821) 1.958 5.656 ( 0.423 -4.454 -1.265) 4.650 5.656 ( 0.423 -4.454 1.265) 4.650 5.918 ( -0.359 5.036 -1.277) 5.208 5.918 ( -0.359 5.036 1.277) 5.208 6.087 ( -7.950 -2.440 -2.713) 8.747 6.087 ( -7.950 -2.440 2.713) 8.747 6.257 ( -3.434 0.332 -0.650) 3.511 6.257 ( -3.434 0.332 0.650) 3.511 6.571 ( 0.871 -0.798 -1.438) 1.861 6.571 ( 0.871 -0.798 1.438) 1.861 6.668 ( 0.195 0.093 -1.404) 1.421 6.668 ( 0.195 0.093 1.404) 1.421 6.833 ( 0.359 1.968 -2.928) 3.546 6.833 ( 0.359 1.968 2.928) 3.546 6.947 ( -1.769 -2.098 -0.699) 2.832 6.947 ( -1.769 -2.098 0.699) 2.832 6.998 ( -4.697 -0.603 -1.031) 4.846 6.998 ( -4.697 -0.603 1.031) 4.846 7.061 ( -3.209 0.998 -1.087) 3.532 7.061 ( -3.209 0.998 1.087) 3.532 7.271 ( 6.800 0.427 -2.546) 7.274 7.271 ( 6.800 0.427 2.546) 7.274 7.335 ( 6.982 -0.244 -2.822) 7.535 7.335 ( 6.982 -0.244 2.822) 7.535 7.971 ( -0.849 -0.595 -0.625) 1.210 7.971 ( -0.849 -0.595 0.626) 1.210 8.308 ( -6.363 0.630 -1.053) 6.480 8.308 ( -6.363 0.630 1.053) 6.480 8.528 ( -2.329 -0.072 -0.850) 2.481 8.528 ( -2.329 -0.072 0.850) 2.481 8.571 ( -1.842 -0.088 -0.446) 1.898 8.571 ( -1.842 -0.088 0.446) 1.898 11.999 ( 2.771 0.027 -0.231) 2.780 11.999 ( 2.771 0.027 0.231) 2.780 12.118 ( 0.846 -0.028 -0.322) 0.906 12.118 ( 0.846 -0.028 0.322) 0.906 ======================= Grid point 144 (55/56) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 1.370 1.832 -2.003) 3.041 2.530 ( 1.370 1.832 2.003) 3.041 2.579 ( 4.877 1.785 -2.445) 5.740 2.579 ( 4.877 1.785 2.445) 5.740 2.644 ( -1.299 -1.876 -3.214) 3.942 2.644 ( -1.299 -1.876 3.214) 3.942 2.704 ( 2.012 -1.998 -3.946) 4.859 2.704 ( 2.012 -1.998 3.946) 4.859 2.890 ( 3.594 0.805 -2.529) 4.468 2.890 ( 3.594 0.805 2.529) 4.468 2.908 ( 2.412 0.760 -2.414) 3.496 2.908 ( 2.412 0.760 2.414) 3.496 3.202 ( -5.343 -0.522 -1.232) 5.508 3.202 ( -5.343 -0.522 1.232) 5.508 3.211 ( -6.071 -0.502 -1.662) 6.315 3.211 ( -6.071 -0.502 1.662) 6.315 3.583 ( 3.073 0.110 -1.102) 3.267 3.583 ( 3.073 0.110 1.102) 3.267 3.648 ( 2.520 -0.210 -0.848) 2.668 3.648 ( 2.520 -0.210 0.848) 2.668 3.673 ( 12.207 0.602 -0.792) 12.248 3.673 ( 12.208 0.602 0.792) 12.248 4.131 ( -2.735 -3.228 -1.063) 4.363 4.131 ( -2.735 -3.228 1.064) 4.363 4.352 ( -4.060 3.318 -0.700) 5.290 4.352 ( -4.060 3.318 0.700) 5.290 4.620 ( -8.363 -0.603 -1.083) 8.454 4.620 ( -8.363 -0.603 1.083) 8.454 4.892 ( 3.122 3.102 -1.783) 4.749 4.892 ( 3.122 3.102 1.783) 4.749 5.007 ( 1.170 -3.986 -1.774) 4.517 5.007 ( 1.171 -3.986 1.774) 4.517 5.477 ( -1.687 4.666 -1.636) 5.225 5.477 ( -1.687 4.666 1.636) 5.225 5.564 ( 0.507 -2.931 -1.545) 3.352 5.564 ( 0.507 -2.931 1.545) 3.353 5.670 ( 1.148 -1.583 -1.244) 2.318 5.670 ( 1.148 -1.583 1.244) 2.318 5.876 ( -7.816 -0.432 -0.494) 7.843 5.877 ( -7.816 -0.432 0.494) 7.843 5.956 ( 1.164 1.574 -1.108) 2.250 5.956 ( 1.164 1.574 1.108) 2.250 6.164 ( -5.216 -0.073 -0.371) 5.230 6.164 ( -5.216 -0.073 0.371) 5.230 6.601 ( 1.914 -0.529 -1.516) 2.498 6.601 ( 1.914 -0.529 1.516) 2.498 6.670 ( -0.243 -0.332 -1.063) 1.140 6.670 ( -0.243 -0.332 1.063) 1.140 6.839 ( 0.165 0.807 -1.741) 1.926 6.839 ( 0.165 0.807 1.741) 1.926 6.895 ( -2.365 0.405 -2.342) 3.354 6.895 ( -2.365 0.405 2.342) 3.354 6.928 ( -2.123 -0.341 -1.705) 2.745 6.928 ( -2.123 -0.341 1.705) 2.745 6.996 ( -2.914 -0.444 -2.079) 3.607 6.996 ( -2.914 -0.444 2.079) 3.607 7.422 ( 7.232 1.351 -2.520) 7.777 7.422 ( 7.232 1.351 2.520) 7.777 7.496 ( 7.796 -1.272 -3.025) 8.459 7.496 ( 7.796 -1.272 3.025) 8.459 7.937 ( -2.141 -0.751 -0.512) 2.326 7.937 ( -2.141 -0.751 0.512) 2.326 8.131 ( -9.895 0.859 -0.968) 9.980 8.131 ( -9.895 0.859 0.968) 9.980 8.481 ( -1.530 0.079 -0.154) 1.540 8.481 ( -1.530 0.079 0.154) 1.540 8.527 ( -2.252 -0.173 -0.255) 2.273 8.527 ( -2.252 -0.173 0.255) 2.273 12.066 ( 3.292 0.027 -0.186) 3.298 12.066 ( 3.292 0.027 0.186) 3.298 12.133 ( 0.293 -0.028 -0.234) 0.376 12.133 ( 0.293 -0.028 0.234) 0.376 ======================= Grid point 146 (56/56) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( -0.000 2.767 0.000) 2.767 2.542 ( 0.000 2.767 0.000) 2.767 2.625 ( 0.000 -4.484 -0.000) 4.484 2.625 ( -0.000 -4.484 0.000) 4.484 2.644 ( 0.000 4.826 -0.000) 4.826 2.644 ( 0.000 4.826 0.000) 4.826 2.730 ( -0.000 -2.732 0.000) 2.732 2.730 ( -0.000 -2.732 0.000) 2.732 2.954 ( 0.000 0.932 0.000) 0.932 2.954 ( 0.000 0.932 0.000) 0.932 2.970 ( 0.000 -0.312 0.000) 0.312 2.970 ( 0.000 -0.312 0.000) 0.312 3.097 ( 0.000 1.040 0.000) 1.040 3.097 ( -0.000 1.040 0.000) 1.040 3.124 ( 0.000 -1.614 0.000) 1.614 3.124 ( 0.000 -1.614 0.000) 1.614 3.620 ( 0.000 0.897 0.000) 0.897 3.620 ( -0.000 0.897 0.000) 0.897 3.640 ( -0.000 -0.685 0.000) 0.685 3.640 ( 0.000 -0.685 0.000) 0.685 3.924 ( -0.000 2.450 0.000) 2.450 3.924 ( -0.000 2.450 0.000) 2.450 4.000 ( 0.000 -4.741 0.000) 4.741 4.000 ( 0.000 -4.741 0.000) 4.741 4.384 ( -0.000 4.763 0.000) 4.763 4.384 ( 0.000 4.763 0.000) 4.763 4.467 ( -0.000 -2.895 0.000) 2.895 4.467 ( 0.000 -2.895 0.000) 2.895 4.930 ( 0.000 3.642 0.000) 3.642 4.930 ( 0.000 3.642 0.000) 3.642 5.021 ( 0.000 -4.626 0.000) 4.626 5.021 ( -0.000 -4.626 0.000) 4.626 5.457 ( 0.000 5.768 0.000) 5.768 5.457 ( 0.000 5.768 0.000) 5.768 5.565 ( 0.000 -3.587 0.000) 3.587 5.565 ( 0.000 -3.587 0.000) 3.587 5.729 ( -0.001 -0.853 -0.000) 0.853 5.729 ( 0.001 -0.853 -0.000) 0.853 5.731 ( -0.001 -1.769 0.000) 1.769 5.731 ( 0.001 -1.769 0.000) 1.769 6.014 ( -0.000 3.713 0.000) 3.713 6.014 ( 0.000 3.713 0.000) 3.713 6.075 ( -0.000 -1.930 0.000) 1.930 6.075 ( 0.000 -1.930 0.000) 1.930 6.644 ( 0.000 -0.364 -0.000) 0.364 6.644 ( 0.000 -0.364 0.000) 0.364 6.646 ( -0.000 -0.539 0.000) 0.539 6.646 ( 0.000 -0.539 0.000) 0.539 6.846 ( 0.000 0.525 0.000) 0.525 6.846 ( -0.000 0.525 0.000) 0.525 6.863 ( -0.000 -0.627 0.000) 0.627 6.863 ( 0.000 -0.627 0.000) 0.627 6.910 ( 0.000 2.614 0.000) 2.614 6.910 ( 0.000 2.614 0.000) 2.614 6.958 ( 0.000 -1.979 0.000) 1.979 6.958 ( 0.000 -1.979 0.000) 1.979 7.519 ( -0.000 3.066 0.000) 3.066 7.519 ( -0.000 3.066 0.000) 3.066 7.596 ( -0.000 -3.785 0.000) 3.785 7.596 ( 0.000 -3.785 0.000) 3.785 7.937 ( -0.000 1.629 0.000) 1.629 7.937 ( 0.000 1.629 0.000) 1.629 7.964 ( -0.000 -0.855 0.000) 0.855 7.964 ( 0.000 -0.855 0.000) 0.855 8.472 ( -0.000 1.007 0.000) 1.007 8.472 ( -0.000 1.007 0.000) 1.007 8.495 ( 0.000 -0.973 0.000) 0.973 8.495 ( 0.000 -0.973 0.000) 0.973 12.117 ( 0.000 0.235 0.000) 0.235 12.117 ( -0.000 0.235 0.000) 0.235 12.123 ( 0.000 -0.237 0.000) 0.237 12.123 ( 0.000 -0.237 0.000) 0.237 =================== 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 3/15552 10.0 2037.369 2531.074 1892.049 0.000 0.000 0.000 3/15552 20.0 327.252 291.636 299.633 0.000 0.000 0.000 3/15552 30.0 110.304 95.823 110.431 0.000 0.000 0.000 3/15552 40.0 55.438 47.301 57.971 0.000 0.000 0.000 3/15552 50.0 34.477 28.790 36.739 0.000 0.000 0.000 3/15552 60.0 24.279 19.878 26.094 0.000 0.000 0.000 3/15552 70.0 18.508 14.909 19.975 0.000 0.000 0.000 3/15552 80.0 14.889 11.841 16.104 0.000 0.000 0.000 3/15552 90.0 12.443 9.796 13.474 0.000 0.000 0.000 3/15552 100.0 10.693 8.350 11.586 0.000 0.000 0.000 3/15552 110.0 9.384 7.280 10.171 0.000 0.000 0.000 3/15552 120.0 8.370 6.459 9.074 0.000 0.000 0.000 3/15552 130.0 7.561 5.809 8.197 0.000 0.000 0.000 3/15552 140.0 6.901 5.282 7.482 0.000 0.000 0.000 3/15552 150.0 6.352 4.847 6.886 0.000 0.000 0.000 3/15552 160.0 5.888 4.480 6.382 0.000 0.000 0.000 3/15552 170.0 5.489 4.167 5.949 0.000 0.000 0.000 3/15552 180.0 5.144 3.897 5.574 0.000 0.000 0.000 3/15552 190.0 4.841 3.661 5.245 0.000 0.000 0.000 3/15552 200.0 4.573 3.453 4.954 0.000 0.000 0.000 3/15552 210.0 4.334 3.268 4.695 0.000 0.000 0.000 3/15552 220.0 4.120 3.103 4.462 0.000 0.000 0.000 3/15552 230.0 3.926 2.954 4.252 0.000 0.000 0.000 3/15552 240.0 3.751 2.820 4.062 0.000 0.000 0.000 3/15552 250.0 3.591 2.697 3.888 0.000 0.000 0.000 3/15552 260.0 3.444 2.585 3.729 0.000 0.000 0.000 3/15552 270.0 3.310 2.482 3.583 0.000 0.000 0.000 3/15552 280.0 3.185 2.388 3.448 0.000 0.000 0.000 3/15552 290.0 3.070 2.300 3.323 0.000 0.000 0.000 3/15552 300.0 2.963 2.219 3.207 0.000 0.000 0.000 3/15552 310.0 2.864 2.143 3.099 0.000 0.000 0.000 3/15552 320.0 2.771 2.073 2.999 0.000 0.000 0.000 3/15552 330.0 2.684 2.007 2.904 0.000 0.000 0.000 3/15552 340.0 2.602 1.945 2.816 0.000 0.000 0.000 3/15552 350.0 2.526 1.887 2.733 0.000 0.000 0.000 3/15552 360.0 2.453 1.833 2.654 0.000 0.000 0.000 3/15552 370.0 2.385 1.781 2.580 0.000 0.000 0.000 3/15552 380.0 2.321 1.733 2.511 0.000 0.000 0.000 3/15552 390.0 2.260 1.687 2.445 0.000 0.000 0.000 3/15552 400.0 2.202 1.643 2.382 0.000 0.000 0.000 3/15552 410.0 2.147 1.602 2.322 0.000 0.000 0.000 3/15552 420.0 2.095 1.562 2.266 0.000 0.000 0.000 3/15552 430.0 2.045 1.525 2.212 0.000 0.000 0.000 3/15552 440.0 1.998 1.490 2.161 0.000 0.000 0.000 3/15552 450.0 1.953 1.456 2.112 0.000 0.000 0.000 3/15552 460.0 1.910 1.423 2.065 0.000 0.000 0.000 3/15552 470.0 1.868 1.392 2.020 0.000 0.000 0.000 3/15552 480.0 1.829 1.363 1.978 0.000 0.000 0.000 3/15552 490.0 1.791 1.334 1.937 0.000 0.000 0.000 3/15552 500.0 1.755 1.307 1.897 0.000 0.000 0.000 3/15552 510.0 1.720 1.281 1.860 0.000 0.000 0.000 3/15552 520.0 1.686 1.256 1.823 0.000 0.000 0.000 3/15552 530.0 1.654 1.232 1.788 0.000 0.000 0.000 3/15552 540.0 1.623 1.208 1.755 0.000 0.000 0.000 3/15552 550.0 1.593 1.186 1.723 0.000 0.000 0.000 3/15552 560.0 1.565 1.165 1.691 0.000 0.000 0.000 3/15552 570.0 1.537 1.144 1.661 0.000 0.000 0.000 3/15552 580.0 1.510 1.124 1.632 0.000 0.000 0.000 3/15552 590.0 1.484 1.104 1.605 0.000 0.000 0.000 3/15552 600.0 1.459 1.086 1.578 0.000 0.000 0.000 3/15552 610.0 1.435 1.068 1.551 0.000 0.000 0.000 3/15552 620.0 1.412 1.050 1.526 0.000 0.000 0.000 3/15552 630.0 1.389 1.033 1.502 0.000 0.000 0.000 3/15552 640.0 1.367 1.017 1.478 0.000 0.000 0.000 3/15552 650.0 1.346 1.001 1.455 0.000 0.000 0.000 3/15552 660.0 1.326 0.986 1.433 0.000 0.000 0.000 3/15552 670.0 1.306 0.971 1.411 0.000 0.000 0.000 3/15552 680.0 1.286 0.957 1.390 0.000 0.000 0.000 3/15552 690.0 1.268 0.943 1.370 0.000 0.000 0.000 3/15552 700.0 1.249 0.929 1.350 0.000 0.000 0.000 3/15552 710.0 1.232 0.916 1.331 0.000 0.000 0.000 3/15552 720.0 1.214 0.903 1.313 0.000 0.000 0.000 3/15552 730.0 1.198 0.891 1.295 0.000 0.000 0.000 3/15552 740.0 1.181 0.878 1.277 0.000 0.000 0.000 3/15552 750.0 1.166 0.867 1.260 0.000 0.000 0.000 3/15552 760.0 1.150 0.855 1.243 0.000 0.000 0.000 3/15552 770.0 1.135 0.844 1.227 0.000 0.000 0.000 3/15552 780.0 1.121 0.833 1.211 0.000 0.000 0.000 3/15552 790.0 1.106 0.822 1.196 0.000 0.000 0.000 3/15552 800.0 1.092 0.812 1.181 0.000 0.000 0.000 3/15552 810.0 1.079 0.802 1.166 0.000 0.000 0.000 3/15552 820.0 1.066 0.792 1.152 0.000 0.000 0.000 3/15552 830.0 1.053 0.782 1.138 0.000 0.000 0.000 3/15552 840.0 1.040 0.773 1.124 0.000 0.000 0.000 3/15552 850.0 1.028 0.764 1.111 0.000 0.000 0.000 3/15552 860.0 1.016 0.755 1.098 0.000 0.000 0.000 3/15552 870.0 1.004 0.746 1.085 0.000 0.000 0.000 3/15552 880.0 0.993 0.738 1.073 0.000 0.000 0.000 3/15552 890.0 0.982 0.729 1.061 0.000 0.000 0.000 3/15552 900.0 0.971 0.721 1.049 0.000 0.000 0.000 3/15552 910.0 0.960 0.713 1.037 0.000 0.000 0.000 3/15552 920.0 0.949 0.706 1.026 0.000 0.000 0.000 3/15552 930.0 0.939 0.698 1.015 0.000 0.000 0.000 3/15552 940.0 0.929 0.690 1.004 0.000 0.000 0.000 3/15552 950.0 0.919 0.683 0.994 0.000 0.000 0.000 3/15552 960.0 0.910 0.676 0.983 0.000 0.000 0.000 3/15552 970.0 0.900 0.669 0.973 0.000 0.000 0.000 3/15552 980.0 0.891 0.662 0.963 0.000 0.000 0.000 3/15552 990.0 0.882 0.655 0.953 0.000 0.000 0.000 3/15552 1000.0 0.873 0.649 0.944 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m6312.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:59:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|