----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:44:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.243011870024777 0.000000000000000 0.000000000000000 b 0.000000000000000 4.181607579999999 0.000000000000000 c -0.256473542848089 0.000000000000000 13.155951924157780 Atomic positions (fractional): *1 Sr 0.69389471537175 0.75000000000000 0.88447123142034 87.620 *2 Sr 0.84895651561253 0.25000000000000 0.13118823121496 87.620 *3 Sr 0.89718021470823 0.25000000000000 0.67378556859297 87.620 *4 Sr 0.57776911092828 0.75000000000000 0.40368273705012 87.620 5 Sr 0.10281978529177 0.75000000000000 0.32621443140703 87.620 6 Sr 0.30610528462825 0.25000000000000 0.11552876857966 87.620 7 Sr 0.42223088907172 0.25000000000000 0.59631726294988 87.620 8 Sr 0.15104348438747 0.75000000000000 0.86881176878504 87.620 *9 B 0.66114492717316 0.75000000000000 0.64762095489487 10.811 *10 B 0.91736765127665 0.25000000000000 0.89586433251504 10.811 11 B 0.33885507282684 0.25000000000000 0.35237904510513 10.811 12 B 0.08263234872335 0.75000000000000 0.10413566748496 10.811 *13 I 0.15200117614132 0.75000000000000 0.59549740796068 126.904 *14 I 0.57808918115470 0.75000000000000 0.14145924027404 126.904 15 I 0.84799882385868 0.25000000000000 0.40450259203932 126.904 16 I 0.42191081884530 0.25000000000000 0.85854075972596 126.904 *17 N 0.02490726609977 0.25000000000000 0.83867739894559 14.007 *18 N 0.19631165950370 0.75000000000000 0.05421208625223 14.007 19 N 0.97509273390023 0.75000000000000 0.16132260105442 14.007 *20 N 0.22902398592941 0.25000000000000 0.29401668061615 14.007 21 N 0.80368834049630 0.25000000000000 0.94578791374777 14.007 22 N 0.77097601407059 0.75000000000000 0.70598331938385 14.007 *23 N 0.55101423254200 0.75000000000000 0.59054304070674 14.007 24 N 0.44898576745800 0.25000000000000 0.40945695929326 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.243011870024777 0.000000000000000 0.000000000000000 b 0.000000000000000 4.181607579999999 0.000000000000000 c -0.256473542848089 0.000000000000000 13.155951924157780 Atomic positions (fractional): *1 Sr 0.69389471537175 0.75000000000000 0.88447123142034 87.620 > 1 *2 Sr 0.84895651561253 0.25000000000000 0.13118823121496 87.620 > 2 *3 Sr 0.89718021470823 0.25000000000000 0.67378556859297 87.620 > 3 *4 Sr 0.57776911092828 0.75000000000000 0.40368273705012 87.620 > 4 5 Sr 0.10281978529177 0.75000000000000 0.32621443140703 87.620 > 5 6 Sr 0.30610528462825 0.25000000000000 0.11552876857966 87.620 > 6 7 Sr 0.42223088907172 0.25000000000000 0.59631726294988 87.620 > 7 8 Sr 0.15104348438747 0.75000000000000 0.86881176878504 87.620 > 8 *9 B 0.66114492717316 0.75000000000000 0.64762095489487 10.811 > 9 *10 B 0.91736765127665 0.25000000000000 0.89586433251504 10.811 > 10 11 B 0.33885507282684 0.25000000000000 0.35237904510513 10.811 > 11 12 B 0.08263234872335 0.75000000000000 0.10413566748496 10.811 > 12 *13 I 0.15200117614132 0.75000000000000 0.59549740796068 126.904 > 13 *14 I 0.57808918115470 0.75000000000000 0.14145924027404 126.904 > 14 15 I 0.84799882385868 0.25000000000000 0.40450259203932 126.904 > 15 16 I 0.42191081884530 0.25000000000000 0.85854075972596 126.904 > 16 *17 N 0.02490726609977 0.25000000000000 0.83867739894559 14.007 > 17 *18 N 0.19631165950370 0.75000000000000 0.05421208625223 14.007 > 18 19 N 0.97509273390023 0.75000000000000 0.16132260105442 14.007 > 19 *20 N 0.22902398592941 0.25000000000000 0.29401668061615 14.007 > 20 21 N 0.80368834049630 0.25000000000000 0.94578791374777 14.007 > 21 22 N 0.77097601407059 0.75000000000000 0.70598331938385 14.007 > 22 *23 N 0.55101423254200 0.75000000000000 0.59054304070674 14.007 > 23 24 N 0.44898576745800 0.25000000000000 0.40945695929326 14.007 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.486023740049554 0.000000000000000 0.000000000000000 b 0.000000000000000 12.544822739999997 0.000000000000000 c -0.256473542848089 0.000000000000000 13.155951924157780 Atomic positions (fractional): *1 Sr 0.34694735768587 0.25000000000000 0.88447123142034 87.620 > 1 2 Sr 0.84694735768587 0.25000000000000 0.88447123142034 87.620 > 1 3 Sr 0.34694735768587 0.58333333333333 0.88447123142034 87.620 > 1 4 Sr 0.84694735768587 0.58333333333333 0.88447123142034 87.620 > 1 5 Sr 0.34694735768587 0.91666666666667 0.88447123142034 87.620 > 1 6 Sr 0.84694735768587 0.91666666666667 0.88447123142034 87.620 > 1 *7 Sr 0.42447825780627 0.08333333333333 0.13118823121496 87.620 > 2 8 Sr 0.92447825780627 0.08333333333333 0.13118823121496 87.620 > 2 9 Sr 0.42447825780627 0.41666666666667 0.13118823121496 87.620 > 2 10 Sr 0.92447825780627 0.41666666666667 0.13118823121496 87.620 > 2 11 Sr 0.42447825780627 0.75000000000000 0.13118823121496 87.620 > 2 12 Sr 0.92447825780627 0.75000000000000 0.13118823121496 87.620 > 2 *13 Sr 0.44859010735411 0.08333333333333 0.67378556859297 87.620 > 3 14 Sr 0.94859010735411 0.08333333333333 0.67378556859297 87.620 > 3 15 Sr 0.44859010735411 0.41666666666667 0.67378556859297 87.620 > 3 16 Sr 0.94859010735411 0.41666666666667 0.67378556859297 87.620 > 3 17 Sr 0.44859010735411 0.75000000000000 0.67378556859297 87.620 > 3 18 Sr 0.94859010735411 0.75000000000000 0.67378556859297 87.620 > 3 *19 Sr 0.28888455546414 0.25000000000000 0.40368273705012 87.620 > 4 20 Sr 0.78888455546414 0.25000000000000 0.40368273705012 87.620 > 4 21 Sr 0.28888455546414 0.58333333333333 0.40368273705012 87.620 > 4 22 Sr 0.78888455546414 0.58333333333333 0.40368273705012 87.620 > 4 23 Sr 0.28888455546414 0.91666666666667 0.40368273705012 87.620 > 4 24 Sr 0.78888455546414 0.91666666666667 0.40368273705012 87.620 > 4 25 Sr 0.05140989264588 0.25000000000000 0.32621443140703 87.620 > 5 26 Sr 0.55140989264589 0.25000000000000 0.32621443140703 87.620 > 5 27 Sr 0.05140989264588 0.58333333333333 0.32621443140703 87.620 > 5 28 Sr 0.55140989264589 0.58333333333333 0.32621443140703 87.620 > 5 29 Sr 0.05140989264588 0.91666666666667 0.32621443140703 87.620 > 5 30 Sr 0.55140989264589 0.91666666666667 0.32621443140703 87.620 > 5 31 Sr 0.15305264231413 0.08333333333333 0.11552876857966 87.620 > 6 32 Sr 0.65305264231413 0.08333333333333 0.11552876857966 87.620 > 6 33 Sr 0.15305264231413 0.41666666666667 0.11552876857966 87.620 > 6 34 Sr 0.65305264231413 0.41666666666667 0.11552876857966 87.620 > 6 35 Sr 0.15305264231413 0.75000000000000 0.11552876857966 87.620 > 6 36 Sr 0.65305264231413 0.75000000000000 0.11552876857966 87.620 > 6 37 Sr 0.21111544453586 0.08333333333333 0.59631726294988 87.620 > 7 38 Sr 0.71111544453586 0.08333333333333 0.59631726294988 87.620 > 7 39 Sr 0.21111544453586 0.41666666666667 0.59631726294988 87.620 > 7 40 Sr 0.71111544453586 0.41666666666667 0.59631726294988 87.620 > 7 41 Sr 0.21111544453586 0.75000000000000 0.59631726294988 87.620 > 7 42 Sr 0.71111544453586 0.75000000000000 0.59631726294988 87.620 > 7 43 Sr 0.07552174219373 0.25000000000000 0.86881176878504 87.620 > 8 44 Sr 0.57552174219373 0.25000000000000 0.86881176878504 87.620 > 8 45 Sr 0.07552174219373 0.58333333333333 0.86881176878504 87.620 > 8 46 Sr 0.57552174219373 0.58333333333333 0.86881176878504 87.620 > 8 47 Sr 0.07552174219373 0.91666666666667 0.86881176878504 87.620 > 8 48 Sr 0.57552174219373 0.91666666666667 0.86881176878504 87.620 > 8 *49 B 0.33057246358658 0.25000000000000 0.64762095489487 10.811 > 9 50 B 0.83057246358658 0.25000000000000 0.64762095489487 10.811 > 9 51 B 0.33057246358658 0.58333333333333 0.64762095489487 10.811 > 9 52 B 0.83057246358658 0.58333333333333 0.64762095489487 10.811 > 9 53 B 0.33057246358658 0.91666666666667 0.64762095489487 10.811 > 9 54 B 0.83057246358658 0.91666666666667 0.64762095489487 10.811 > 9 *55 B 0.45868382563832 0.08333333333333 0.89586433251504 10.811 > 10 56 B 0.95868382563832 0.08333333333333 0.89586433251504 10.811 > 10 57 B 0.45868382563832 0.41666666666667 0.89586433251504 10.811 > 10 58 B 0.95868382563832 0.41666666666667 0.89586433251504 10.811 > 10 59 B 0.45868382563832 0.75000000000000 0.89586433251504 10.811 > 10 60 B 0.95868382563832 0.75000000000000 0.89586433251504 10.811 > 10 61 B 0.16942753641342 0.08333333333333 0.35237904510513 10.811 > 11 62 B 0.66942753641342 0.08333333333333 0.35237904510513 10.811 > 11 63 B 0.16942753641342 0.41666666666667 0.35237904510513 10.811 > 11 64 B 0.66942753641342 0.41666666666667 0.35237904510513 10.811 > 11 65 B 0.16942753641342 0.75000000000000 0.35237904510513 10.811 > 11 66 B 0.66942753641342 0.75000000000000 0.35237904510513 10.811 > 11 67 B 0.04131617436168 0.25000000000000 0.10413566748496 10.811 > 12 68 B 0.54131617436168 0.25000000000000 0.10413566748496 10.811 > 12 69 B 0.04131617436168 0.58333333333333 0.10413566748496 10.811 > 12 70 B 0.54131617436168 0.58333333333333 0.10413566748496 10.811 > 12 71 B 0.04131617436168 0.91666666666667 0.10413566748496 10.811 > 12 72 B 0.54131617436168 0.91666666666667 0.10413566748496 10.811 > 12 *73 I 0.07600058807066 0.25000000000000 0.59549740796068 126.904 > 13 74 I 0.57600058807066 0.25000000000000 0.59549740796068 126.904 > 13 75 I 0.07600058807066 0.58333333333333 0.59549740796068 126.904 > 13 76 I 0.57600058807066 0.58333333333333 0.59549740796068 126.904 > 13 77 I 0.07600058807066 0.91666666666667 0.59549740796068 126.904 > 13 78 I 0.57600058807066 0.91666666666667 0.59549740796068 126.904 > 13 *79 I 0.28904459057735 0.25000000000000 0.14145924027404 126.904 > 14 80 I 0.78904459057735 0.25000000000000 0.14145924027404 126.904 > 14 81 I 0.28904459057735 0.58333333333333 0.14145924027404 126.904 > 14 82 I 0.78904459057735 0.58333333333333 0.14145924027404 126.904 > 14 83 I 0.28904459057735 0.91666666666667 0.14145924027404 126.904 > 14 84 I 0.78904459057735 0.91666666666667 0.14145924027404 126.904 > 14 85 I 0.42399941192934 0.08333333333333 0.40450259203932 126.904 > 15 86 I 0.92399941192934 0.08333333333333 0.40450259203932 126.904 > 15 87 I 0.42399941192934 0.41666666666667 0.40450259203932 126.904 > 15 88 I 0.92399941192934 0.41666666666667 0.40450259203932 126.904 > 15 89 I 0.42399941192934 0.75000000000000 0.40450259203932 126.904 > 15 90 I 0.92399941192934 0.75000000000000 0.40450259203932 126.904 > 15 91 I 0.21095540942265 0.08333333333333 0.85854075972596 126.904 > 16 92 I 0.71095540942265 0.08333333333333 0.85854075972596 126.904 > 16 93 I 0.21095540942265 0.41666666666667 0.85854075972596 126.904 > 16 94 I 0.71095540942265 0.41666666666667 0.85854075972596 126.904 > 16 95 I 0.21095540942265 0.75000000000000 0.85854075972596 126.904 > 16 96 I 0.71095540942265 0.75000000000000 0.85854075972596 126.904 > 16 *97 N 0.01245363304989 0.08333333333333 0.83867739894559 14.007 > 17 98 N 0.51245363304989 0.08333333333333 0.83867739894559 14.007 > 17 99 N 0.01245363304989 0.41666666666667 0.83867739894559 14.007 > 17 100 N 0.51245363304989 0.41666666666667 0.83867739894559 14.007 > 17 101 N 0.01245363304989 0.75000000000000 0.83867739894559 14.007 > 17 102 N 0.51245363304989 0.75000000000000 0.83867739894559 14.007 > 17 *103 N 0.09815582975185 0.25000000000000 0.05421208625223 14.007 > 18 104 N 0.59815582975185 0.25000000000000 0.05421208625223 14.007 > 18 105 N 0.09815582975185 0.58333333333333 0.05421208625223 14.007 > 18 106 N 0.59815582975185 0.58333333333333 0.05421208625223 14.007 > 18 107 N 0.09815582975185 0.91666666666667 0.05421208625223 14.007 > 18 108 N 0.59815582975185 0.91666666666667 0.05421208625223 14.007 > 18 109 N 0.48754636695011 0.25000000000000 0.16132260105442 14.007 > 19 110 N 0.98754636695011 0.25000000000000 0.16132260105442 14.007 > 19 111 N 0.48754636695011 0.58333333333333 0.16132260105442 14.007 > 19 112 N 0.98754636695011 0.58333333333333 0.16132260105442 14.007 > 19 113 N 0.48754636695011 0.91666666666667 0.16132260105442 14.007 > 19 114 N 0.98754636695011 0.91666666666667 0.16132260105442 14.007 > 19 *115 N 0.11451199296470 0.08333333333333 0.29401668061615 14.007 > 20 116 N 0.61451199296470 0.08333333333333 0.29401668061615 14.007 > 20 117 N 0.11451199296470 0.41666666666667 0.29401668061615 14.007 > 20 118 N 0.61451199296470 0.41666666666667 0.29401668061615 14.007 > 20 119 N 0.11451199296470 0.75000000000000 0.29401668061615 14.007 > 20 120 N 0.61451199296470 0.75000000000000 0.29401668061615 14.007 > 20 121 N 0.40184417024815 0.08333333333333 0.94578791374777 14.007 > 21 122 N 0.90184417024815 0.08333333333333 0.94578791374777 14.007 > 21 123 N 0.40184417024815 0.41666666666667 0.94578791374777 14.007 > 21 124 N 0.90184417024815 0.41666666666667 0.94578791374777 14.007 > 21 125 N 0.40184417024815 0.75000000000000 0.94578791374777 14.007 > 21 126 N 0.90184417024815 0.75000000000000 0.94578791374777 14.007 > 21 127 N 0.38548800703530 0.25000000000000 0.70598331938385 14.007 > 22 128 N 0.88548800703530 0.25000000000000 0.70598331938385 14.007 > 22 129 N 0.38548800703530 0.58333333333333 0.70598331938385 14.007 > 22 130 N 0.88548800703530 0.58333333333333 0.70598331938385 14.007 > 22 131 N 0.38548800703530 0.91666666666667 0.70598331938385 14.007 > 22 132 N 0.88548800703530 0.91666666666667 0.70598331938385 14.007 > 22 *133 N 0.27550711627100 0.25000000000000 0.59054304070674 14.007 > 23 134 N 0.77550711627100 0.25000000000000 0.59054304070674 14.007 > 23 135 N 0.27550711627100 0.58333333333333 0.59054304070674 14.007 > 23 136 N 0.77550711627100 0.58333333333333 0.59054304070674 14.007 > 23 137 N 0.27550711627100 0.91666666666667 0.59054304070674 14.007 > 23 138 N 0.77550711627100 0.91666666666667 0.59054304070674 14.007 > 23 139 N 0.22449288372900 0.08333333333333 0.40945695929326 14.007 > 24 140 N 0.72449288372900 0.08333333333333 0.40945695929326 14.007 > 24 141 N 0.22449288372900 0.41666666666667 0.40945695929326 14.007 > 24 142 N 0.72449288372900 0.41666666666667 0.40945695929326 14.007 > 24 143 N 0.22449288372900 0.75000000000000 0.40945695929326 14.007 > 24 144 N 0.72449288372900 0.75000000000000 0.40945695929326 14.007 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0452156 0.0000000 0.0596399 0.0000000 3.8929432 0.0000000 0.0596455 0.0000000 3.9195011 -------------------------- Born effective charges -------------------------- 1 Sr 2.1936228 0.0000000 0.1872564 0.0000000 2.5580393 0.0000000 -0.0829099 0.0000000 2.4102532 2 Sr 2.2580014 0.0000000 0.2411250 0.0000000 2.5805948 0.0000000 0.2230143 0.0000000 2.4358190 3 Sr 2.2194624 0.0000000 -0.0283180 0.0000000 2.5346071 0.0000000 0.1688229 0.0000000 2.4143636 4 Sr 2.2079842 0.0000000 -0.0110123 0.0000000 2.6212402 0.0000000 -0.0351221 0.0000000 2.4510609 5 Sr 2.2194624 0.0000000 -0.0283180 0.0000000 2.5346071 0.0000000 0.1688229 0.0000000 2.4143636 6 Sr 2.1936228 0.0000000 0.1872564 0.0000000 2.5580393 0.0000000 -0.0829099 0.0000000 2.4102532 7 Sr 2.2079842 0.0000000 -0.0110123 0.0000000 2.6212402 0.0000000 -0.0351221 0.0000000 2.4510609 8 Sr 2.2580014 0.0000000 0.2411250 0.0000000 2.5805948 0.0000000 0.2230143 0.0000000 2.4358190 9 B 2.3447980 0.0000000 1.7477145 0.0000000 -0.3187057 0.0000000 1.8273838 0.0000000 0.9878713 10 B 2.1130049 0.0000000 -1.3911965 0.0000000 -0.2899400 0.0000000 -1.3970775 0.0000000 0.6349189 11 B 2.3447980 0.0000000 1.7477145 0.0000000 -0.3187057 0.0000000 1.8273838 0.0000000 0.9878713 12 B 2.1130049 0.0000000 -1.3911965 0.0000000 -0.2899400 0.0000000 -1.3970775 0.0000000 0.6349189 13 I -1.3417255 0.0000000 0.0318806 0.0000000 -1.2022881 0.0000000 -0.0368443 0.0000000 -1.2163891 14 I -1.3385099 0.0000000 -0.0147208 0.0000000 -1.1823911 0.0000000 0.0400327 0.0000000 -1.1814833 15 I -1.3417255 0.0000000 0.0318806 0.0000000 -1.2022881 0.0000000 -0.0368443 0.0000000 -1.2163891 16 I -1.3385099 0.0000000 -0.0147208 0.0000000 -1.1823911 0.0000000 0.0400327 0.0000000 -1.1814833 17 N -2.6779412 0.0000000 0.4703672 0.0000000 -1.8365319 0.0000000 0.3522250 0.0000000 -2.0567805 18 N -2.5786684 0.0000000 0.3276308 0.0000000 -1.7768444 0.0000000 0.5406331 0.0000000 -2.2485291 19 N -2.6779412 0.0000000 0.4703672 0.0000000 -1.8365319 0.0000000 0.3522250 0.0000000 -2.0567805 20 N -2.6678258 0.0000000 -0.7521318 0.0000000 -1.8054462 0.0000000 -0.7755675 0.0000000 -2.2459261 21 N -2.5786684 0.0000000 0.3276308 0.0000000 -1.7768444 0.0000000 0.5406331 0.0000000 -2.2485291 22 N -2.6678258 0.0000000 -0.7521318 0.0000000 -1.8054462 0.0000000 -0.7755675 0.0000000 -2.2459261 23 N -2.7322029 0.0000000 -0.8085950 0.0000000 -1.8823338 0.0000000 -0.8245905 0.0000000 -2.3851787 24 N -2.7322029 0.0000000 -0.8085950 0.0000000 -1.8823338 0.0000000 -0.8245905 0.0000000 -2.3851787 ---------------------------------------------------------------------------- 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: 4176 Number of blocks in projector: 4176 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1152 / 1152 (1) 139 eigenvectors found. (1) Complementary block size: 59 (1) Compute compressed projector. (1) Use standard solver. (1) 36 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 250 eigenvectors found. (2) Block: 500 / 576 (2) 250 eigenvectors found. (2) Block: 576 / 576 (2) 76 eigenvectors found. (1) 576 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 250 eigenvectors found. (2) Block: 500 / 576 (2) 250 eigenvectors found. (2) Block: 576 / 576 (2) 76 eigenvectors found. (1) 576 eigenvectors found. Tree of FC basis block matrices: - (4176, 4117), data: False |-- (576, 576), data: False |-- (576, 576), data: False |-- (76, 76), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (576, 576), data: False |-- (576, 576), data: False |-- (76, 76), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (1152, 1129), data: False |-- (1152, 36), data: (1152, 59) @ (59, 36) |-- (152, 139), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 1.224 Solver_block: 200 / 720 - Time: 1.087 Solver_block: 300 / 720 - Time: 1.080 Solver_block: 400 / 720 - Time: 1.083 Solver_block: 500 / 720 - Time: 1.083 Solver_block: 600 / 720 - Time: 1.083 Solver_block: 700 / 720 - Time: 1.083 Solver_block: 720 / 720 - Time: 0.386 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.343 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 4176 Number of blocks in projector: 4176 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1152 / 1152 (1) 139 eigenvectors found. (1) Complementary block size: 59 (1) Compute compressed projector. (1) Use standard solver. (1) 36 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 112 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 250 eigenvectors found. (2) Block: 500 / 576 (2) 250 eigenvectors found. (2) Block: 576 / 576 (2) 76 eigenvectors found. (1) 576 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 250 eigenvectors found. (2) Block: 500 / 576 (2) 250 eigenvectors found. (2) Block: 576 / 576 (2) 76 eigenvectors found. (1) 576 eigenvectors found. Tree of FC basis block matrices: - (4176, 4117), data: False |-- (576, 576), data: False |-- (576, 576), data: False |-- (76, 76), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (576, 576), data: False |-- (576, 576), data: False |-- (76, 76), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 12), data: (624, 24) @ (24, 12) |-- (124, 112), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (1152, 1129), data: False |-- (1152, 36), data: (1152, 59) @ (59, 36) |-- (152, 139), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:45:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:45:36]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.243011870024777 0.000000000000000 0.000000000000000 b 0.000000000000000 4.181607579999999 0.000000000000000 c -0.256473542848089 0.000000000000000 13.155951924157780 Atomic positions (fractional): 1 Sr 0.69389471537175 0.75000000000000 0.88447123142034 87.620 2 Sr 0.84895651561253 0.25000000000000 0.13118823121496 87.620 3 Sr 0.89718021470823 0.25000000000000 0.67378556859297 87.620 4 Sr 0.57776911092828 0.75000000000000 0.40368273705012 87.620 5 Sr 0.10281978529177 0.75000000000000 0.32621443140703 87.620 6 Sr 0.30610528462825 0.25000000000000 0.11552876857966 87.620 7 Sr 0.42223088907172 0.25000000000000 0.59631726294988 87.620 8 Sr 0.15104348438747 0.75000000000000 0.86881176878504 87.620 9 B 0.66114492717316 0.75000000000000 0.64762095489487 10.811 10 B 0.91736765127665 0.25000000000000 0.89586433251504 10.811 11 B 0.33885507282684 0.25000000000000 0.35237904510513 10.811 12 B 0.08263234872335 0.75000000000000 0.10413566748496 10.811 13 I 0.15200117614132 0.75000000000000 0.59549740796068 126.904 14 I 0.57808918115470 0.75000000000000 0.14145924027404 126.904 15 I 0.84799882385868 0.25000000000000 0.40450259203932 126.904 16 I 0.42191081884530 0.25000000000000 0.85854075972596 126.904 17 N 0.02490726609977 0.25000000000000 0.83867739894559 14.007 18 N 0.19631165950370 0.75000000000000 0.05421208625223 14.007 19 N 0.97509273390023 0.75000000000000 0.16132260105442 14.007 20 N 0.22902398592941 0.25000000000000 0.29401668061615 14.007 21 N 0.80368834049630 0.25000000000000 0.94578791374777 14.007 22 N 0.77097601407059 0.75000000000000 0.70598331938385 14.007 23 N 0.55101423254200 0.75000000000000 0.59054304070674 14.007 24 N 0.44898576745800 0.25000000000000 0.40945695929326 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.486023740049554 0.000000000000000 0.000000000000000 b 0.000000000000000 12.544822739999997 0.000000000000000 c -0.256473542848089 0.000000000000000 13.155951924157780 Atomic positions (fractional): 1 Sr 0.34694735768587 0.25000000000000 0.88447123142034 87.620 > 1 2 Sr 0.84694735768587 0.25000000000000 0.88447123142034 87.620 > 1 3 Sr 0.34694735768587 0.58333333333333 0.88447123142034 87.620 > 1 4 Sr 0.84694735768587 0.58333333333333 0.88447123142034 87.620 > 1 5 Sr 0.34694735768587 0.91666666666667 0.88447123142034 87.620 > 1 6 Sr 0.84694735768587 0.91666666666667 0.88447123142034 87.620 > 1 7 Sr 0.42447825780627 0.08333333333333 0.13118823121496 87.620 > 7 8 Sr 0.92447825780627 0.08333333333333 0.13118823121496 87.620 > 7 9 Sr 0.42447825780627 0.41666666666667 0.13118823121496 87.620 > 7 10 Sr 0.92447825780627 0.41666666666667 0.13118823121496 87.620 > 7 11 Sr 0.42447825780627 0.75000000000000 0.13118823121496 87.620 > 7 12 Sr 0.92447825780627 0.75000000000000 0.13118823121496 87.620 > 7 13 Sr 0.44859010735411 0.08333333333333 0.67378556859297 87.620 > 13 14 Sr 0.94859010735411 0.08333333333333 0.67378556859297 87.620 > 13 15 Sr 0.44859010735411 0.41666666666667 0.67378556859297 87.620 > 13 16 Sr 0.94859010735411 0.41666666666667 0.67378556859297 87.620 > 13 17 Sr 0.44859010735411 0.75000000000000 0.67378556859297 87.620 > 13 18 Sr 0.94859010735411 0.75000000000000 0.67378556859297 87.620 > 13 19 Sr 0.28888455546414 0.25000000000000 0.40368273705012 87.620 > 19 20 Sr 0.78888455546414 0.25000000000000 0.40368273705012 87.620 > 19 21 Sr 0.28888455546414 0.58333333333333 0.40368273705012 87.620 > 19 22 Sr 0.78888455546414 0.58333333333333 0.40368273705012 87.620 > 19 23 Sr 0.28888455546414 0.91666666666667 0.40368273705012 87.620 > 19 24 Sr 0.78888455546414 0.91666666666667 0.40368273705012 87.620 > 19 25 Sr 0.05140989264588 0.25000000000000 0.32621443140703 87.620 > 25 26 Sr 0.55140989264589 0.25000000000000 0.32621443140703 87.620 > 25 27 Sr 0.05140989264588 0.58333333333333 0.32621443140703 87.620 > 25 28 Sr 0.55140989264589 0.58333333333333 0.32621443140703 87.620 > 25 29 Sr 0.05140989264588 0.91666666666667 0.32621443140703 87.620 > 25 30 Sr 0.55140989264589 0.91666666666667 0.32621443140703 87.620 > 25 31 Sr 0.15305264231413 0.08333333333333 0.11552876857966 87.620 > 31 32 Sr 0.65305264231413 0.08333333333333 0.11552876857966 87.620 > 31 33 Sr 0.15305264231413 0.41666666666667 0.11552876857966 87.620 > 31 34 Sr 0.65305264231413 0.41666666666667 0.11552876857966 87.620 > 31 35 Sr 0.15305264231413 0.75000000000000 0.11552876857966 87.620 > 31 36 Sr 0.65305264231413 0.75000000000000 0.11552876857966 87.620 > 31 37 Sr 0.21111544453586 0.08333333333333 0.59631726294988 87.620 > 37 38 Sr 0.71111544453586 0.08333333333333 0.59631726294988 87.620 > 37 39 Sr 0.21111544453586 0.41666666666667 0.59631726294988 87.620 > 37 40 Sr 0.71111544453586 0.41666666666667 0.59631726294988 87.620 > 37 41 Sr 0.21111544453586 0.75000000000000 0.59631726294988 87.620 > 37 42 Sr 0.71111544453586 0.75000000000000 0.59631726294988 87.620 > 37 43 Sr 0.07552174219373 0.25000000000000 0.86881176878504 87.620 > 43 44 Sr 0.57552174219373 0.25000000000000 0.86881176878504 87.620 > 43 45 Sr 0.07552174219373 0.58333333333333 0.86881176878504 87.620 > 43 46 Sr 0.57552174219373 0.58333333333333 0.86881176878504 87.620 > 43 47 Sr 0.07552174219373 0.91666666666667 0.86881176878504 87.620 > 43 48 Sr 0.57552174219373 0.91666666666667 0.86881176878504 87.620 > 43 49 B 0.33057246358658 0.25000000000000 0.64762095489487 10.811 > 49 50 B 0.83057246358658 0.25000000000000 0.64762095489487 10.811 > 49 51 B 0.33057246358658 0.58333333333333 0.64762095489487 10.811 > 49 52 B 0.83057246358658 0.58333333333333 0.64762095489487 10.811 > 49 53 B 0.33057246358658 0.91666666666667 0.64762095489487 10.811 > 49 54 B 0.83057246358658 0.91666666666667 0.64762095489487 10.811 > 49 55 B 0.45868382563832 0.08333333333333 0.89586433251504 10.811 > 55 56 B 0.95868382563832 0.08333333333333 0.89586433251504 10.811 > 55 57 B 0.45868382563832 0.41666666666667 0.89586433251504 10.811 > 55 58 B 0.95868382563832 0.41666666666667 0.89586433251504 10.811 > 55 59 B 0.45868382563832 0.75000000000000 0.89586433251504 10.811 > 55 60 B 0.95868382563832 0.75000000000000 0.89586433251504 10.811 > 55 61 B 0.16942753641342 0.08333333333333 0.35237904510513 10.811 > 61 62 B 0.66942753641342 0.08333333333333 0.35237904510513 10.811 > 61 63 B 0.16942753641342 0.41666666666667 0.35237904510513 10.811 > 61 64 B 0.66942753641342 0.41666666666667 0.35237904510513 10.811 > 61 65 B 0.16942753641342 0.75000000000000 0.35237904510513 10.811 > 61 66 B 0.66942753641342 0.75000000000000 0.35237904510513 10.811 > 61 67 B 0.04131617436168 0.25000000000000 0.10413566748496 10.811 > 67 68 B 0.54131617436168 0.25000000000000 0.10413566748496 10.811 > 67 69 B 0.04131617436168 0.58333333333333 0.10413566748496 10.811 > 67 70 B 0.54131617436168 0.58333333333333 0.10413566748496 10.811 > 67 71 B 0.04131617436168 0.91666666666667 0.10413566748496 10.811 > 67 72 B 0.54131617436168 0.91666666666667 0.10413566748496 10.811 > 67 73 I 0.07600058807066 0.25000000000000 0.59549740796068 126.904 > 73 74 I 0.57600058807066 0.25000000000000 0.59549740796068 126.904 > 73 75 I 0.07600058807066 0.58333333333333 0.59549740796068 126.904 > 73 76 I 0.57600058807066 0.58333333333333 0.59549740796068 126.904 > 73 77 I 0.07600058807066 0.91666666666667 0.59549740796068 126.904 > 73 78 I 0.57600058807066 0.91666666666667 0.59549740796068 126.904 > 73 79 I 0.28904459057735 0.25000000000000 0.14145924027404 126.904 > 79 80 I 0.78904459057735 0.25000000000000 0.14145924027404 126.904 > 79 81 I 0.28904459057735 0.58333333333333 0.14145924027404 126.904 > 79 82 I 0.78904459057735 0.58333333333333 0.14145924027404 126.904 > 79 83 I 0.28904459057735 0.91666666666667 0.14145924027404 126.904 > 79 84 I 0.78904459057735 0.91666666666667 0.14145924027404 126.904 > 79 85 I 0.42399941192934 0.08333333333333 0.40450259203932 126.904 > 85 86 I 0.92399941192934 0.08333333333333 0.40450259203932 126.904 > 85 87 I 0.42399941192934 0.41666666666667 0.40450259203932 126.904 > 85 88 I 0.92399941192934 0.41666666666667 0.40450259203932 126.904 > 85 89 I 0.42399941192934 0.75000000000000 0.40450259203932 126.904 > 85 90 I 0.92399941192934 0.75000000000000 0.40450259203932 126.904 > 85 91 I 0.21095540942265 0.08333333333333 0.85854075972596 126.904 > 91 92 I 0.71095540942265 0.08333333333333 0.85854075972596 126.904 > 91 93 I 0.21095540942265 0.41666666666667 0.85854075972596 126.904 > 91 94 I 0.71095540942265 0.41666666666667 0.85854075972596 126.904 > 91 95 I 0.21095540942265 0.75000000000000 0.85854075972596 126.904 > 91 96 I 0.71095540942265 0.75000000000000 0.85854075972596 126.904 > 91 97 N 0.01245363304989 0.08333333333333 0.83867739894559 14.007 > 97 98 N 0.51245363304989 0.08333333333333 0.83867739894559 14.007 > 97 99 N 0.01245363304989 0.41666666666667 0.83867739894559 14.007 > 97 100 N 0.51245363304989 0.41666666666667 0.83867739894559 14.007 > 97 101 N 0.01245363304989 0.75000000000000 0.83867739894559 14.007 > 97 102 N 0.51245363304989 0.75000000000000 0.83867739894559 14.007 > 97 103 N 0.09815582975185 0.25000000000000 0.05421208625223 14.007 > 103 104 N 0.59815582975185 0.25000000000000 0.05421208625223 14.007 > 103 105 N 0.09815582975185 0.58333333333333 0.05421208625223 14.007 > 103 106 N 0.59815582975185 0.58333333333333 0.05421208625223 14.007 > 103 107 N 0.09815582975185 0.91666666666667 0.05421208625223 14.007 > 103 108 N 0.59815582975185 0.91666666666667 0.05421208625223 14.007 > 103 109 N 0.48754636695011 0.25000000000000 0.16132260105442 14.007 > 109 110 N 0.98754636695011 0.25000000000000 0.16132260105442 14.007 > 109 111 N 0.48754636695011 0.58333333333333 0.16132260105442 14.007 > 109 112 N 0.98754636695011 0.58333333333333 0.16132260105442 14.007 > 109 113 N 0.48754636695011 0.91666666666667 0.16132260105442 14.007 > 109 114 N 0.98754636695011 0.91666666666667 0.16132260105442 14.007 > 109 115 N 0.11451199296470 0.08333333333333 0.29401668061615 14.007 > 115 116 N 0.61451199296470 0.08333333333333 0.29401668061615 14.007 > 115 117 N 0.11451199296470 0.41666666666667 0.29401668061615 14.007 > 115 118 N 0.61451199296470 0.41666666666667 0.29401668061615 14.007 > 115 119 N 0.11451199296470 0.75000000000000 0.29401668061615 14.007 > 115 120 N 0.61451199296470 0.75000000000000 0.29401668061615 14.007 > 115 121 N 0.40184417024815 0.08333333333333 0.94578791374777 14.007 > 121 122 N 0.90184417024815 0.08333333333333 0.94578791374777 14.007 > 121 123 N 0.40184417024815 0.41666666666667 0.94578791374777 14.007 > 121 124 N 0.90184417024815 0.41666666666667 0.94578791374777 14.007 > 121 125 N 0.40184417024815 0.75000000000000 0.94578791374777 14.007 > 121 126 N 0.90184417024815 0.75000000000000 0.94578791374777 14.007 > 121 127 N 0.38548800703530 0.25000000000000 0.70598331938385 14.007 > 127 128 N 0.88548800703530 0.25000000000000 0.70598331938385 14.007 > 127 129 N 0.38548800703530 0.58333333333333 0.70598331938385 14.007 > 127 130 N 0.88548800703530 0.58333333333333 0.70598331938385 14.007 > 127 131 N 0.38548800703530 0.91666666666667 0.70598331938385 14.007 > 127 132 N 0.88548800703530 0.91666666666667 0.70598331938385 14.007 > 127 133 N 0.27550711627100 0.25000000000000 0.59054304070674 14.007 > 133 134 N 0.77550711627100 0.25000000000000 0.59054304070674 14.007 > 133 135 N 0.27550711627100 0.58333333333333 0.59054304070674 14.007 > 133 136 N 0.77550711627100 0.58333333333333 0.59054304070674 14.007 > 133 137 N 0.27550711627100 0.91666666666667 0.59054304070674 14.007 > 133 138 N 0.77550711627100 0.91666666666667 0.59054304070674 14.007 > 133 139 N 0.22449288372900 0.08333333333333 0.40945695929326 14.007 > 139 140 N 0.72449288372900 0.08333333333333 0.40945695929326 14.007 > 139 141 N 0.22449288372900 0.41666666666667 0.40945695929326 14.007 > 139 142 N 0.72449288372900 0.41666666666667 0.40945695929326 14.007 > 139 143 N 0.22449288372900 0.75000000000000 0.40945695929326 14.007 > 139 144 N 0.72449288372900 0.75000000000000 0.40945695929326 14.007 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0452156 0.0000000 0.0596399 0.0000000 3.8929432 0.0000000 0.0596455 0.0000000 3.9195011 -------------------------- Born effective charges -------------------------- 1 Sr 2.1936228 0.0000000 0.1872564 0.0000000 2.5580393 0.0000000 -0.0829099 0.0000000 2.4102532 2 Sr 2.2580014 0.0000000 0.2411250 0.0000000 2.5805948 0.0000000 0.2230143 0.0000000 2.4358190 3 Sr 2.2194624 0.0000000 -0.0283180 0.0000000 2.5346071 0.0000000 0.1688229 0.0000000 2.4143636 4 Sr 2.2079842 0.0000000 -0.0110123 0.0000000 2.6212402 0.0000000 -0.0351221 0.0000000 2.4510609 5 Sr 2.2194624 0.0000000 -0.0283180 0.0000000 2.5346071 0.0000000 0.1688229 0.0000000 2.4143636 6 Sr 2.1936228 0.0000000 0.1872564 0.0000000 2.5580393 0.0000000 -0.0829099 0.0000000 2.4102532 7 Sr 2.2079842 0.0000000 -0.0110123 0.0000000 2.6212402 0.0000000 -0.0351221 0.0000000 2.4510609 8 Sr 2.2580014 0.0000000 0.2411250 0.0000000 2.5805948 0.0000000 0.2230143 0.0000000 2.4358190 9 B 2.3447980 0.0000000 1.7477145 0.0000000 -0.3187057 0.0000000 1.8273838 0.0000000 0.9878713 10 B 2.1130049 0.0000000 -1.3911965 0.0000000 -0.2899400 0.0000000 -1.3970775 0.0000000 0.6349189 11 B 2.3447980 0.0000000 1.7477145 0.0000000 -0.3187057 0.0000000 1.8273838 0.0000000 0.9878713 12 B 2.1130049 0.0000000 -1.3911965 0.0000000 -0.2899400 0.0000000 -1.3970775 0.0000000 0.6349189 13 I -1.3417255 0.0000000 0.0318806 0.0000000 -1.2022881 0.0000000 -0.0368443 0.0000000 -1.2163891 14 I -1.3385099 0.0000000 -0.0147208 0.0000000 -1.1823911 0.0000000 0.0400327 0.0000000 -1.1814833 15 I -1.3417255 0.0000000 0.0318806 0.0000000 -1.2022881 0.0000000 -0.0368443 0.0000000 -1.2163891 16 I -1.3385099 0.0000000 -0.0147208 0.0000000 -1.1823911 0.0000000 0.0400327 0.0000000 -1.1814833 17 N -2.6779412 0.0000000 0.4703672 0.0000000 -1.8365319 0.0000000 0.3522250 0.0000000 -2.0567805 18 N -2.5786684 0.0000000 0.3276308 0.0000000 -1.7768444 0.0000000 0.5406331 0.0000000 -2.2485291 19 N -2.6779412 0.0000000 0.4703672 0.0000000 -1.8365319 0.0000000 0.3522250 0.0000000 -2.0567805 20 N -2.6678258 0.0000000 -0.7521318 0.0000000 -1.8054462 0.0000000 -0.7755675 0.0000000 -2.2459261 21 N -2.5786684 0.0000000 0.3276308 0.0000000 -1.7768444 0.0000000 0.5406331 0.0000000 -2.2485291 22 N -2.6678258 0.0000000 -0.7521318 0.0000000 -1.8054462 0.0000000 -0.7755675 0.0000000 -2.2459261 23 N -2.7322029 0.0000000 -0.8085950 0.0000000 -1.8823338 0.0000000 -0.8245905 0.0000000 -2.3851787 24 N -2.7322029 0.0000000 -0.8085950 0.0000000 -1.8823338 0.0000000 -0.8245905 0.0000000 -2.3851787 ---------------------------------------------------------------------------- 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] [-0.0002 0.0000 0.0100] [ 0.0002 0.0000 -0.0100] Computing fc3[ 7, 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] [-0.0002 0.0000 0.0100] [ 0.0002 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0002 0.0000 0.0100] [ 0.0002 0.0000 -0.0100] Computing fc3[ 19, 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] [-0.0002 0.0000 0.0100] [ 0.0002 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] [-0.0002 0.0000 0.0100] [ 0.0002 0.0000 -0.0100] Computing fc3[ 55, 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] [-0.0002 0.0000 0.0100] [ 0.0002 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] [-0.0002 0.0000 0.0100] [ 0.0002 0.0000 -0.0100] Computing fc3[ 79, 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] [-0.0002 0.0000 0.0100] [ 0.0002 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] [-0.0002 0.0000 0.0100] [ 0.0002 0.0000 -0.0100] Computing fc3[ 103, 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] [-0.0002 0.0000 0.0100] [ 0.0002 0.0000 -0.0100] Computing fc3[ 115, 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] [-0.0002 0.0000 0.0100] [ 0.0002 0.0000 -0.0100] Computing fc3[ 133, 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] [-0.0002 0.0000 0.0100] [ 0.0002 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 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:46:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:46:34]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.243011870024777 0.000000000000000 0.000000000000000 b 0.000000000000000 4.181607579999999 0.000000000000000 c -0.256473542848089 0.000000000000000 13.155951924157780 Atomic positions (fractional): 1 Sr 0.69389471537175 0.75000000000000 0.88447123142034 87.620 2 Sr 0.84895651561253 0.25000000000000 0.13118823121496 87.620 3 Sr 0.89718021470823 0.25000000000000 0.67378556859297 87.620 4 Sr 0.57776911092828 0.75000000000000 0.40368273705012 87.620 5 Sr 0.10281978529177 0.75000000000000 0.32621443140703 87.620 6 Sr 0.30610528462825 0.25000000000000 0.11552876857966 87.620 7 Sr 0.42223088907172 0.25000000000000 0.59631726294988 87.620 8 Sr 0.15104348438747 0.75000000000000 0.86881176878504 87.620 9 B 0.66114492717316 0.75000000000000 0.64762095489487 10.811 10 B 0.91736765127665 0.25000000000000 0.89586433251504 10.811 11 B 0.33885507282684 0.25000000000000 0.35237904510513 10.811 12 B 0.08263234872335 0.75000000000000 0.10413566748496 10.811 13 I 0.15200117614132 0.75000000000000 0.59549740796068 126.904 14 I 0.57808918115470 0.75000000000000 0.14145924027404 126.904 15 I 0.84799882385868 0.25000000000000 0.40450259203932 126.904 16 I 0.42191081884530 0.25000000000000 0.85854075972596 126.904 17 N 0.02490726609977 0.25000000000000 0.83867739894559 14.007 18 N 0.19631165950370 0.75000000000000 0.05421208625223 14.007 19 N 0.97509273390023 0.75000000000000 0.16132260105442 14.007 20 N 0.22902398592941 0.25000000000000 0.29401668061615 14.007 21 N 0.80368834049630 0.25000000000000 0.94578791374777 14.007 22 N 0.77097601407059 0.75000000000000 0.70598331938385 14.007 23 N 0.55101423254200 0.75000000000000 0.59054304070674 14.007 24 N 0.44898576745800 0.25000000000000 0.40945695929326 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.486023740049554 0.000000000000000 0.000000000000000 b 0.000000000000000 12.544822739999997 0.000000000000000 c -0.256473542848089 0.000000000000000 13.155951924157780 Atomic positions (fractional): 1 Sr 0.34694735768587 0.25000000000000 0.88447123142034 87.620 > 1 2 Sr 0.84694735768587 0.25000000000000 0.88447123142034 87.620 > 1 3 Sr 0.34694735768587 0.58333333333333 0.88447123142034 87.620 > 1 4 Sr 0.84694735768587 0.58333333333333 0.88447123142034 87.620 > 1 5 Sr 0.34694735768587 0.91666666666667 0.88447123142034 87.620 > 1 6 Sr 0.84694735768587 0.91666666666667 0.88447123142034 87.620 > 1 7 Sr 0.42447825780627 0.08333333333333 0.13118823121496 87.620 > 7 8 Sr 0.92447825780627 0.08333333333333 0.13118823121496 87.620 > 7 9 Sr 0.42447825780627 0.41666666666667 0.13118823121496 87.620 > 7 10 Sr 0.92447825780627 0.41666666666667 0.13118823121496 87.620 > 7 11 Sr 0.42447825780627 0.75000000000000 0.13118823121496 87.620 > 7 12 Sr 0.92447825780627 0.75000000000000 0.13118823121496 87.620 > 7 13 Sr 0.44859010735411 0.08333333333333 0.67378556859297 87.620 > 13 14 Sr 0.94859010735411 0.08333333333333 0.67378556859297 87.620 > 13 15 Sr 0.44859010735411 0.41666666666667 0.67378556859297 87.620 > 13 16 Sr 0.94859010735411 0.41666666666667 0.67378556859297 87.620 > 13 17 Sr 0.44859010735411 0.75000000000000 0.67378556859297 87.620 > 13 18 Sr 0.94859010735411 0.75000000000000 0.67378556859297 87.620 > 13 19 Sr 0.28888455546414 0.25000000000000 0.40368273705012 87.620 > 19 20 Sr 0.78888455546414 0.25000000000000 0.40368273705012 87.620 > 19 21 Sr 0.28888455546414 0.58333333333333 0.40368273705012 87.620 > 19 22 Sr 0.78888455546414 0.58333333333333 0.40368273705012 87.620 > 19 23 Sr 0.28888455546414 0.91666666666667 0.40368273705012 87.620 > 19 24 Sr 0.78888455546414 0.91666666666667 0.40368273705012 87.620 > 19 25 Sr 0.05140989264588 0.25000000000000 0.32621443140703 87.620 > 25 26 Sr 0.55140989264589 0.25000000000000 0.32621443140703 87.620 > 25 27 Sr 0.05140989264588 0.58333333333333 0.32621443140703 87.620 > 25 28 Sr 0.55140989264589 0.58333333333333 0.32621443140703 87.620 > 25 29 Sr 0.05140989264588 0.91666666666667 0.32621443140703 87.620 > 25 30 Sr 0.55140989264589 0.91666666666667 0.32621443140703 87.620 > 25 31 Sr 0.15305264231413 0.08333333333333 0.11552876857966 87.620 > 31 32 Sr 0.65305264231413 0.08333333333333 0.11552876857966 87.620 > 31 33 Sr 0.15305264231413 0.41666666666667 0.11552876857966 87.620 > 31 34 Sr 0.65305264231413 0.41666666666667 0.11552876857966 87.620 > 31 35 Sr 0.15305264231413 0.75000000000000 0.11552876857966 87.620 > 31 36 Sr 0.65305264231413 0.75000000000000 0.11552876857966 87.620 > 31 37 Sr 0.21111544453586 0.08333333333333 0.59631726294988 87.620 > 37 38 Sr 0.71111544453586 0.08333333333333 0.59631726294988 87.620 > 37 39 Sr 0.21111544453586 0.41666666666667 0.59631726294988 87.620 > 37 40 Sr 0.71111544453586 0.41666666666667 0.59631726294988 87.620 > 37 41 Sr 0.21111544453586 0.75000000000000 0.59631726294988 87.620 > 37 42 Sr 0.71111544453586 0.75000000000000 0.59631726294988 87.620 > 37 43 Sr 0.07552174219373 0.25000000000000 0.86881176878504 87.620 > 43 44 Sr 0.57552174219373 0.25000000000000 0.86881176878504 87.620 > 43 45 Sr 0.07552174219373 0.58333333333333 0.86881176878504 87.620 > 43 46 Sr 0.57552174219373 0.58333333333333 0.86881176878504 87.620 > 43 47 Sr 0.07552174219373 0.91666666666667 0.86881176878504 87.620 > 43 48 Sr 0.57552174219373 0.91666666666667 0.86881176878504 87.620 > 43 49 B 0.33057246358658 0.25000000000000 0.64762095489487 10.811 > 49 50 B 0.83057246358658 0.25000000000000 0.64762095489487 10.811 > 49 51 B 0.33057246358658 0.58333333333333 0.64762095489487 10.811 > 49 52 B 0.83057246358658 0.58333333333333 0.64762095489487 10.811 > 49 53 B 0.33057246358658 0.91666666666667 0.64762095489487 10.811 > 49 54 B 0.83057246358658 0.91666666666667 0.64762095489487 10.811 > 49 55 B 0.45868382563832 0.08333333333333 0.89586433251504 10.811 > 55 56 B 0.95868382563832 0.08333333333333 0.89586433251504 10.811 > 55 57 B 0.45868382563832 0.41666666666667 0.89586433251504 10.811 > 55 58 B 0.95868382563832 0.41666666666667 0.89586433251504 10.811 > 55 59 B 0.45868382563832 0.75000000000000 0.89586433251504 10.811 > 55 60 B 0.95868382563832 0.75000000000000 0.89586433251504 10.811 > 55 61 B 0.16942753641342 0.08333333333333 0.35237904510513 10.811 > 61 62 B 0.66942753641342 0.08333333333333 0.35237904510513 10.811 > 61 63 B 0.16942753641342 0.41666666666667 0.35237904510513 10.811 > 61 64 B 0.66942753641342 0.41666666666667 0.35237904510513 10.811 > 61 65 B 0.16942753641342 0.75000000000000 0.35237904510513 10.811 > 61 66 B 0.66942753641342 0.75000000000000 0.35237904510513 10.811 > 61 67 B 0.04131617436168 0.25000000000000 0.10413566748496 10.811 > 67 68 B 0.54131617436168 0.25000000000000 0.10413566748496 10.811 > 67 69 B 0.04131617436168 0.58333333333333 0.10413566748496 10.811 > 67 70 B 0.54131617436168 0.58333333333333 0.10413566748496 10.811 > 67 71 B 0.04131617436168 0.91666666666667 0.10413566748496 10.811 > 67 72 B 0.54131617436168 0.91666666666667 0.10413566748496 10.811 > 67 73 I 0.07600058807066 0.25000000000000 0.59549740796068 126.904 > 73 74 I 0.57600058807066 0.25000000000000 0.59549740796068 126.904 > 73 75 I 0.07600058807066 0.58333333333333 0.59549740796068 126.904 > 73 76 I 0.57600058807066 0.58333333333333 0.59549740796068 126.904 > 73 77 I 0.07600058807066 0.91666666666667 0.59549740796068 126.904 > 73 78 I 0.57600058807066 0.91666666666667 0.59549740796068 126.904 > 73 79 I 0.28904459057735 0.25000000000000 0.14145924027404 126.904 > 79 80 I 0.78904459057735 0.25000000000000 0.14145924027404 126.904 > 79 81 I 0.28904459057735 0.58333333333333 0.14145924027404 126.904 > 79 82 I 0.78904459057735 0.58333333333333 0.14145924027404 126.904 > 79 83 I 0.28904459057735 0.91666666666667 0.14145924027404 126.904 > 79 84 I 0.78904459057735 0.91666666666667 0.14145924027404 126.904 > 79 85 I 0.42399941192934 0.08333333333333 0.40450259203932 126.904 > 85 86 I 0.92399941192934 0.08333333333333 0.40450259203932 126.904 > 85 87 I 0.42399941192934 0.41666666666667 0.40450259203932 126.904 > 85 88 I 0.92399941192934 0.41666666666667 0.40450259203932 126.904 > 85 89 I 0.42399941192934 0.75000000000000 0.40450259203932 126.904 > 85 90 I 0.92399941192934 0.75000000000000 0.40450259203932 126.904 > 85 91 I 0.21095540942265 0.08333333333333 0.85854075972596 126.904 > 91 92 I 0.71095540942265 0.08333333333333 0.85854075972596 126.904 > 91 93 I 0.21095540942265 0.41666666666667 0.85854075972596 126.904 > 91 94 I 0.71095540942265 0.41666666666667 0.85854075972596 126.904 > 91 95 I 0.21095540942265 0.75000000000000 0.85854075972596 126.904 > 91 96 I 0.71095540942265 0.75000000000000 0.85854075972596 126.904 > 91 97 N 0.01245363304989 0.08333333333333 0.83867739894559 14.007 > 97 98 N 0.51245363304989 0.08333333333333 0.83867739894559 14.007 > 97 99 N 0.01245363304989 0.41666666666667 0.83867739894559 14.007 > 97 100 N 0.51245363304989 0.41666666666667 0.83867739894559 14.007 > 97 101 N 0.01245363304989 0.75000000000000 0.83867739894559 14.007 > 97 102 N 0.51245363304989 0.75000000000000 0.83867739894559 14.007 > 97 103 N 0.09815582975185 0.25000000000000 0.05421208625223 14.007 > 103 104 N 0.59815582975185 0.25000000000000 0.05421208625223 14.007 > 103 105 N 0.09815582975185 0.58333333333333 0.05421208625223 14.007 > 103 106 N 0.59815582975185 0.58333333333333 0.05421208625223 14.007 > 103 107 N 0.09815582975185 0.91666666666667 0.05421208625223 14.007 > 103 108 N 0.59815582975185 0.91666666666667 0.05421208625223 14.007 > 103 109 N 0.48754636695011 0.25000000000000 0.16132260105442 14.007 > 109 110 N 0.98754636695011 0.25000000000000 0.16132260105442 14.007 > 109 111 N 0.48754636695011 0.58333333333333 0.16132260105442 14.007 > 109 112 N 0.98754636695011 0.58333333333333 0.16132260105442 14.007 > 109 113 N 0.48754636695011 0.91666666666667 0.16132260105442 14.007 > 109 114 N 0.98754636695011 0.91666666666667 0.16132260105442 14.007 > 109 115 N 0.11451199296470 0.08333333333333 0.29401668061615 14.007 > 115 116 N 0.61451199296470 0.08333333333333 0.29401668061615 14.007 > 115 117 N 0.11451199296470 0.41666666666667 0.29401668061615 14.007 > 115 118 N 0.61451199296470 0.41666666666667 0.29401668061615 14.007 > 115 119 N 0.11451199296470 0.75000000000000 0.29401668061615 14.007 > 115 120 N 0.61451199296470 0.75000000000000 0.29401668061615 14.007 > 115 121 N 0.40184417024815 0.08333333333333 0.94578791374777 14.007 > 121 122 N 0.90184417024815 0.08333333333333 0.94578791374777 14.007 > 121 123 N 0.40184417024815 0.41666666666667 0.94578791374777 14.007 > 121 124 N 0.90184417024815 0.41666666666667 0.94578791374777 14.007 > 121 125 N 0.40184417024815 0.75000000000000 0.94578791374777 14.007 > 121 126 N 0.90184417024815 0.75000000000000 0.94578791374777 14.007 > 121 127 N 0.38548800703530 0.25000000000000 0.70598331938385 14.007 > 127 128 N 0.88548800703530 0.25000000000000 0.70598331938385 14.007 > 127 129 N 0.38548800703530 0.58333333333333 0.70598331938385 14.007 > 127 130 N 0.88548800703530 0.58333333333333 0.70598331938385 14.007 > 127 131 N 0.38548800703530 0.91666666666667 0.70598331938385 14.007 > 127 132 N 0.88548800703530 0.91666666666667 0.70598331938385 14.007 > 127 133 N 0.27550711627100 0.25000000000000 0.59054304070674 14.007 > 133 134 N 0.77550711627100 0.25000000000000 0.59054304070674 14.007 > 133 135 N 0.27550711627100 0.58333333333333 0.59054304070674 14.007 > 133 136 N 0.77550711627100 0.58333333333333 0.59054304070674 14.007 > 133 137 N 0.27550711627100 0.91666666666667 0.59054304070674 14.007 > 133 138 N 0.77550711627100 0.91666666666667 0.59054304070674 14.007 > 133 139 N 0.22449288372900 0.08333333333333 0.40945695929326 14.007 > 139 140 N 0.72449288372900 0.08333333333333 0.40945695929326 14.007 > 139 141 N 0.22449288372900 0.41666666666667 0.40945695929326 14.007 > 139 142 N 0.72449288372900 0.41666666666667 0.40945695929326 14.007 > 139 143 N 0.22449288372900 0.75000000000000 0.40945695929326 14.007 > 139 144 N 0.72449288372900 0.75000000000000 0.40945695929326 14.007 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0452156 0.0000000 0.0596399 0.0000000 3.8929432 0.0000000 0.0596455 0.0000000 3.9195011 -------------------------- Born effective charges -------------------------- 1 Sr 2.1936228 0.0000000 0.1872564 0.0000000 2.5580393 0.0000000 -0.0829099 0.0000000 2.4102532 2 Sr 2.2580014 0.0000000 0.2411250 0.0000000 2.5805948 0.0000000 0.2230143 0.0000000 2.4358190 3 Sr 2.2194624 0.0000000 -0.0283180 0.0000000 2.5346071 0.0000000 0.1688229 0.0000000 2.4143636 4 Sr 2.2079842 0.0000000 -0.0110123 0.0000000 2.6212402 0.0000000 -0.0351221 0.0000000 2.4510609 5 Sr 2.2194624 0.0000000 -0.0283180 0.0000000 2.5346071 0.0000000 0.1688229 0.0000000 2.4143636 6 Sr 2.1936228 0.0000000 0.1872564 0.0000000 2.5580393 0.0000000 -0.0829099 0.0000000 2.4102532 7 Sr 2.2079842 0.0000000 -0.0110123 0.0000000 2.6212402 0.0000000 -0.0351221 0.0000000 2.4510609 8 Sr 2.2580014 0.0000000 0.2411250 0.0000000 2.5805948 0.0000000 0.2230143 0.0000000 2.4358190 9 B 2.3447980 0.0000000 1.7477145 0.0000000 -0.3187057 0.0000000 1.8273838 0.0000000 0.9878713 10 B 2.1130049 0.0000000 -1.3911965 0.0000000 -0.2899400 0.0000000 -1.3970775 0.0000000 0.6349189 11 B 2.3447980 0.0000000 1.7477145 0.0000000 -0.3187057 0.0000000 1.8273838 0.0000000 0.9878713 12 B 2.1130049 0.0000000 -1.3911965 0.0000000 -0.2899400 0.0000000 -1.3970775 0.0000000 0.6349189 13 I -1.3417255 0.0000000 0.0318806 0.0000000 -1.2022881 0.0000000 -0.0368443 0.0000000 -1.2163891 14 I -1.3385099 0.0000000 -0.0147208 0.0000000 -1.1823911 0.0000000 0.0400327 0.0000000 -1.1814833 15 I -1.3417255 0.0000000 0.0318806 0.0000000 -1.2022881 0.0000000 -0.0368443 0.0000000 -1.2163891 16 I -1.3385099 0.0000000 -0.0147208 0.0000000 -1.1823911 0.0000000 0.0400327 0.0000000 -1.1814833 17 N -2.6779412 0.0000000 0.4703672 0.0000000 -1.8365319 0.0000000 0.3522250 0.0000000 -2.0567805 18 N -2.5786684 0.0000000 0.3276308 0.0000000 -1.7768444 0.0000000 0.5406331 0.0000000 -2.2485291 19 N -2.6779412 0.0000000 0.4703672 0.0000000 -1.8365319 0.0000000 0.3522250 0.0000000 -2.0567805 20 N -2.6678258 0.0000000 -0.7521318 0.0000000 -1.8054462 0.0000000 -0.7755675 0.0000000 -2.2459261 21 N -2.5786684 0.0000000 0.3276308 0.0000000 -1.7768444 0.0000000 0.5406331 0.0000000 -2.2485291 22 N -2.6678258 0.0000000 -0.7521318 0.0000000 -1.8054462 0.0000000 -0.7755675 0.0000000 -2.2459261 23 N -2.7322029 0.0000000 -0.8085950 0.0000000 -1.8823338 0.0000000 -0.8245905 0.0000000 -2.3851787 24 N -2.7322029 0.0000000 -0.8085950 0.0000000 -1.8823338 0.0000000 -0.8245905 0.0000000 -2.3851787 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 12 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/77) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 7.119 ( 0.000 0.000 0.000) 0.000 7.225 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 0.000) 0.000 8.440 ( 0.000 0.000 0.000) 0.000 8.504 ( 0.000 0.000 0.000) 0.000 8.561 ( 0.000 0.000 0.000) 0.000 8.631 ( 0.000 0.000 0.000) 0.000 8.890 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.384 ( 0.000 0.000 0.000) 0.000 9.443 ( 0.000 0.000 0.000) 0.000 9.457 ( 0.000 0.000 0.000) 0.000 9.480 ( 0.000 0.000 0.000) 0.000 9.664 ( 0.000 0.000 0.000) 0.000 10.102 ( 0.000 0.000 0.000) 0.000 10.383 ( 0.000 0.000 0.000) 0.000 10.766 ( 0.000 0.000 0.000) 0.000 11.278 ( 0.000 0.000 0.000) 0.000 17.220 ( 0.000 0.000 0.000) 0.000 17.261 ( 0.000 0.000 0.000) 0.000 17.263 ( 0.000 0.000 0.000) 0.000 17.266 ( 0.000 0.000 0.000) 0.000 17.488 ( 0.000 0.000 0.000) 0.000 17.541 ( 0.000 0.000 0.000) 0.000 17.862 ( 0.000 0.000 0.000) 0.000 17.980 ( 0.000 0.000 0.000) 0.000 30.828 ( 0.000 0.000 0.000) 0.000 30.886 ( 0.000 0.000 0.000) 0.000 31.219 ( 0.000 0.000 0.000) 0.000 31.228 ( 0.000 0.000 0.000) 0.000 50.631 ( 0.000 0.000 0.000) 0.000 51.006 ( 0.000 0.000 0.000) 0.000 51.615 ( 0.000 0.000 0.000) 0.000 51.849 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/77) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 17.949 0.000 1.219) 17.991 0.389 ( 19.551 0.000 -1.425) 19.602 0.714 ( 34.884 0.000 8.350) 35.869 1.007 ( 0.545 0.000 4.420) 4.453 1.100 ( 5.808 0.000 -2.506) 6.326 1.196 ( 3.739 0.000 -4.467) 5.825 1.200 ( 1.072 0.000 3.199) 3.374 1.411 ( -4.903 0.000 1.783) 5.217 1.423 ( -0.743 0.000 -5.773) 5.821 1.516 ( -5.690 0.000 -3.537) 6.700 1.526 ( 8.300 0.000 4.248) 9.324 1.707 ( -7.149 0.000 4.524) 8.460 1.710 ( -4.581 0.000 1.702) 4.887 1.817 ( -0.485 0.000 4.346) 4.373 1.865 ( 2.473 0.000 -1.726) 3.016 1.903 ( -3.025 0.000 2.302) 3.801 2.027 ( 8.529 0.000 1.635) 8.685 2.060 ( 5.653 0.000 0.023) 5.653 2.204 ( -1.855 0.000 -2.138) 2.831 2.304 ( -3.117 0.000 -2.120) 3.769 2.407 ( -1.283 0.000 -0.390) 1.341 2.507 ( -9.135 0.000 -5.924) 10.888 2.574 ( -2.071 0.000 -2.019) 2.892 2.609 ( -0.257 0.000 0.240) 0.351 2.644 ( 1.157 0.000 0.038) 1.157 2.769 ( 0.206 0.000 0.656) 0.688 2.856 ( 3.642 0.000 -2.484) 4.409 2.950 ( -1.857 0.000 -3.482) 3.946 3.150 ( -5.601 0.000 -4.350) 7.092 3.246 ( 0.083 0.000 -0.015) 0.085 3.641 ( -2.532 0.000 8.112) 8.498 3.920 ( 3.157 0.000 1.460) 3.479 4.347 ( -1.480 0.000 -3.916) 4.187 4.497 ( 2.791 0.000 3.061) 4.142 4.971 ( -10.356 0.000 -5.989) 11.963 5.312 ( 0.886 0.000 1.448) 1.698 6.078 ( 1.040 0.000 -0.749) 1.282 6.802 ( 6.097 0.000 -9.601) 11.373 7.300 ( 6.896 0.000 -1.747) 7.114 7.726 ( -5.170 0.000 35.751) 36.123 8.323 ( -0.479 0.000 -0.423) 0.639 8.444 ( 0.379 0.000 -0.060) 0.384 8.508 ( 0.382 0.000 0.277) 0.471 8.560 ( -0.093 0.000 -0.320) 0.334 8.638 ( 0.601 0.000 0.104) 0.610 8.967 ( -3.557 0.000 -24.763) 25.018 9.282 ( 11.443 0.000 -1.538) 11.546 9.440 ( -0.224 0.000 0.083) 0.239 9.455 ( -0.200 0.000 -0.143) 0.246 9.477 ( -0.285 0.000 0.062) 0.292 9.661 ( -0.254 0.000 -0.003) 0.254 9.893 ( 0.616 0.000 18.741) 18.751 10.086 ( -3.498 0.000 2.072) 4.066 10.396 ( -0.150 0.000 -0.979) 0.991 10.722 ( -3.817 0.000 1.056) 3.960 11.217 ( -7.300 0.000 1.792) 7.517 17.205 ( -1.083 0.000 -0.756) 1.321 17.261 ( -0.043 0.000 -0.020) 0.047 17.265 ( -0.052 0.000 0.021) 0.057 17.305 ( 0.821 0.000 -3.762) 3.850 17.488 ( 0.028 0.000 -0.006) 0.029 17.540 ( -0.091 0.000 0.004) 0.091 17.920 ( -1.210 0.000 5.259) 5.397 17.987 ( 0.384 0.000 0.418) 0.568 30.828 ( 0.001 0.000 -0.003) 0.004 30.886 ( 0.038 0.000 -0.364) 0.366 31.217 ( -0.042 0.000 0.659) 0.661 31.229 ( -0.023 0.000 -0.279) 0.280 50.635 ( 0.400 0.000 0.431) 0.588 51.374 ( 6.474 0.000 21.210) 22.176 51.874 ( 2.048 0.000 -5.773) 6.125 52.428 ( -1.375 0.000 -6.688) 6.828 ======================= Grid point 2 (3/77) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 15.035 0.000 -0.642) 15.049 0.750 ( 16.935 0.000 -2.316) 17.093 0.991 ( -10.898 0.000 2.189) 11.116 0.995 ( -4.342 0.000 4.933) 6.572 1.166 ( -7.144 0.000 -1.275) 7.257 1.324 ( 11.855 0.000 2.218) 12.061 1.340 ( 17.286 0.000 -0.020) 17.286 1.370 ( 4.475 0.000 -1.560) 4.739 1.464 ( -0.514 0.000 -6.182) 6.203 1.468 ( 7.095 0.000 -5.028) 8.696 1.559 ( -7.396 0.000 6.976) 10.167 1.578 ( -3.928 0.000 8.507) 9.370 1.733 ( 6.030 0.000 0.971) 6.108 1.759 ( -6.194 0.000 -3.026) 6.894 1.870 ( -0.882 0.000 3.057) 3.182 1.896 ( 0.773 0.000 -0.679) 1.029 2.047 ( -13.062 0.000 0.407) 13.069 2.150 ( 2.830 0.000 0.048) 2.830 2.188 ( 2.471 0.000 1.610) 2.949 2.237 ( 1.160 0.000 -4.927) 5.062 2.380 ( -1.101 0.000 -0.237) 1.127 2.445 ( 5.592 0.000 -6.517) 8.587 2.546 ( -1.278 0.000 0.846) 1.532 2.608 ( 0.055 0.000 0.143) 0.154 2.652 ( -10.604 0.000 0.663) 10.625 2.661 ( 0.482 0.000 0.014) 0.482 2.900 ( 1.204 0.000 0.511) 1.308 2.952 ( 1.057 0.000 -0.385) 1.125 3.051 ( -3.352 0.000 -3.975) 5.200 3.248 ( 0.051 0.000 -0.009) 0.052 3.610 ( -0.637 0.000 6.431) 6.462 3.976 ( 1.763 0.000 1.086) 2.071 4.327 ( -0.155 0.000 -2.502) 2.506 4.569 ( 3.981 0.000 3.263) 5.147 4.762 ( -8.794 0.000 -5.111) 10.172 5.318 ( -0.008 0.000 0.433) 0.433 6.098 ( 0.724 0.000 -0.402) 0.828 6.904 ( 3.294 0.000 -0.964) 3.433 7.454 ( 7.996 0.000 -4.474) 9.162 7.613 ( -6.845 0.000 12.640) 14.375 8.314 ( -0.261 0.000 -0.274) 0.378 8.451 ( 0.234 0.000 -0.041) 0.237 8.515 ( 0.269 0.000 0.210) 0.341 8.558 ( -0.071 0.000 -0.225) 0.236 8.649 ( 0.362 0.000 0.056) 0.366 8.916 ( -1.154 0.000 -6.716) 6.814 9.436 ( -0.150 0.000 0.050) 0.158 9.451 ( -0.128 0.000 -0.090) 0.157 9.472 ( -0.168 0.000 0.042) 0.173 9.507 ( 9.680 0.000 2.114) 9.908 9.656 ( -0.159 0.000 -0.002) 0.159 9.903 ( -2.319 0.000 -0.062) 2.319 9.962 ( -4.826 0.000 3.308) 5.851 10.428 ( 1.809 0.000 -1.839) 2.580 10.667 ( -0.840 0.000 1.271) 1.524 11.064 ( -6.190 0.000 0.347) 6.199 17.188 ( -0.497 0.000 -0.269) 0.565 17.260 ( -0.026 0.000 -0.013) 0.029 17.264 ( -0.033 0.000 0.013) 0.035 17.315 ( 0.275 0.000 -0.564) 0.627 17.489 ( 0.019 0.000 -0.004) 0.019 17.538 ( -0.058 0.000 0.003) 0.058 17.904 ( -0.448 0.000 1.032) 1.125 17.991 ( 0.012 0.000 0.028) 0.030 30.828 ( 0.004 0.000 -0.042) 0.042 30.886 ( -0.012 0.000 -0.192) 0.192 31.219 ( 0.204 0.000 0.673) 0.703 31.225 ( -0.275 0.000 -0.445) 0.523 50.644 ( 0.371 0.000 0.200) 0.421 51.509 ( 4.820 0.000 7.604) 9.003 51.898 ( 0.440 0.000 -4.770) 4.791 52.400 ( -0.927 0.000 -1.293) 1.591 ======================= Grid point 5 (4/77) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 0.000 17.064 0.000) 17.064 0.390 ( 0.000 20.179 0.000) 20.179 0.815 ( 0.000 38.114 0.000) 38.114 1.040 ( 0.000 6.163 0.000) 6.163 1.185 ( 0.000 1.076 0.000) 1.076 1.207 ( 0.000 15.238 0.000) 15.238 1.278 ( 0.000 8.448 0.000) 8.448 1.411 ( 0.000 3.624 0.000) 3.624 1.462 ( 0.000 2.784 0.000) 2.784 1.573 ( 0.000 6.149 0.000) 6.149 1.671 ( 0.000 3.990 0.000) 3.990 1.752 ( 0.000 0.460 0.000) 0.460 1.820 ( 0.000 0.856 0.000) 0.856 1.870 ( 0.000 0.893 0.000) 0.893 1.923 ( 0.000 -0.597 0.000) 0.597 1.965 ( 0.000 10.442 0.000) 10.442 2.081 ( 0.000 6.848 0.000) 6.848 2.195 ( 0.000 11.528 0.000) 11.528 2.253 ( 0.000 5.375 0.000) 5.375 2.261 ( 0.000 -2.117 0.000) 2.117 2.548 ( 0.000 0.162 0.000) 0.162 2.554 ( 0.000 2.588 0.000) 2.588 2.681 ( 0.000 6.166 0.000) 6.166 2.711 ( 0.000 2.038 0.000) 2.038 2.720 ( 0.000 7.930 0.000) 7.930 2.801 ( 0.000 10.493 0.000) 10.493 2.832 ( 0.000 17.367 0.000) 17.367 2.854 ( 0.000 1.452 0.000) 1.452 3.150 ( 0.000 -4.468 0.000) 4.468 3.438 ( 0.000 16.598 0.000) 16.598 3.621 ( 0.000 -4.558 0.000) 4.558 3.898 ( 0.000 1.771 0.000) 1.771 4.365 ( 0.000 0.369 0.000) 0.369 4.436 ( 0.000 -2.982 0.000) 2.982 5.033 ( 0.000 -5.689 0.000) 5.689 5.255 ( 0.000 -3.465 0.000) 3.465 6.054 ( 0.000 -1.200 0.000) 1.200 6.548 ( 0.000 -3.491 0.000) 3.491 7.079 ( 0.000 -3.713 0.000) 3.713 7.160 ( 0.000 -6.119 0.000) 6.119 8.191 ( 0.000 -8.466 0.000) 8.466 8.528 ( 0.000 1.399 0.000) 1.399 8.547 ( 0.000 -1.352 0.000) 1.352 8.624 ( 0.000 6.065 0.000) 6.065 8.817 ( 0.000 -5.826 0.000) 5.826 9.087 ( 0.000 -2.066 0.000) 2.066 9.330 ( 0.000 -3.005 0.000) 3.005 9.419 ( 0.000 1.064 0.000) 1.064 9.591 ( 0.000 15.054 0.000) 15.054 9.614 ( 0.000 10.753 0.000) 10.753 9.775 ( 0.000 9.447 0.000) 9.447 10.114 ( 0.000 1.075 0.000) 1.075 10.398 ( 0.000 1.750 0.000) 1.750 10.676 ( 0.000 -1.861 0.000) 1.861 10.739 ( 0.000 -2.386 0.000) 2.386 11.217 ( 0.000 -5.848 0.000) 5.848 17.205 ( 0.000 -1.224 0.000) 1.224 17.247 ( 0.000 -0.902 0.000) 0.902 17.286 ( 0.000 1.763 0.000) 1.763 17.355 ( 0.000 2.239 0.000) 2.239 17.551 ( 0.000 1.011 0.000) 1.011 17.747 ( 0.000 0.247 0.000) 0.247 17.860 ( 0.000 -0.222 0.000) 0.222 17.971 ( 0.000 -0.863 0.000) 0.863 30.824 ( 0.000 -0.367 0.000) 0.367 30.879 ( 0.000 -0.635 0.000) 0.635 31.212 ( 0.000 -0.611 0.000) 0.611 31.219 ( 0.000 -0.851 0.000) 0.851 50.591 ( 0.000 -3.855 0.000) 3.855 50.953 ( 0.000 -5.120 0.000) 5.120 51.527 ( 0.000 -8.493 0.000) 8.493 51.754 ( 0.000 -9.143 0.000) 9.143 ======================= Grid point 6 (5/77) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 11.572 12.020 1.670) 16.769 0.473 ( 12.755 10.046 3.651) 16.641 1.073 ( 16.783 24.039 0.265) 29.319 1.086 ( 3.131 3.646 -2.810) 5.567 1.171 ( -0.847 8.865 3.726) 9.653 1.240 ( 4.898 8.038 5.427) 10.865 1.335 ( 3.287 9.441 -4.124) 10.814 1.436 ( 1.779 3.235 -4.740) 6.008 1.504 ( -3.834 6.956 -1.219) 8.035 1.549 ( 5.951 2.987 3.793) 7.664 1.603 ( -4.538 7.158 -2.519) 8.841 1.676 ( -4.857 -0.185 4.020) 6.308 1.803 ( -1.690 2.221 2.548) 3.779 1.846 ( -3.446 3.577 -0.675) 5.012 1.916 ( -1.404 2.961 3.102) 4.512 1.985 ( 0.577 10.087 -2.634) 10.441 2.074 ( 3.267 6.994 4.941) 9.165 2.142 ( 1.307 4.149 -4.815) 6.489 2.259 ( 0.540 1.685 -1.726) 2.472 2.305 ( 1.686 6.111 0.845) 6.396 2.449 ( -6.162 2.678 0.852) 6.773 2.533 ( -5.004 -0.069 -4.112) 6.477 2.663 ( -3.237 10.555 -3.663) 11.632 2.707 ( -0.600 3.071 1.331) 3.400 2.793 ( 0.280 14.426 1.399) 14.496 2.816 ( 1.637 5.035 -1.576) 5.524 2.879 ( 2.735 -0.372 0.768) 2.865 2.884 ( 3.356 7.223 -1.499) 8.105 3.124 ( -2.124 -0.583 -2.851) 3.603 3.446 ( -0.312 13.436 0.480) 13.448 3.614 ( -0.227 -0.403 6.402) 6.419 3.924 ( 2.210 0.686 0.368) 2.344 4.346 ( -1.263 0.217 -3.372) 3.607 4.467 ( 2.859 -2.433 3.466) 5.110 4.925 ( -9.068 -4.173 -5.280) 11.292 5.271 ( 0.849 -3.674 1.840) 4.195 6.063 ( 0.966 -1.299 -0.585) 1.722 6.712 ( 9.700 -7.432 -3.725) 12.775 7.218 ( 5.795 -8.059 -1.769) 10.083 7.248 ( 10.389 -16.005 12.165) 22.629 8.189 ( -0.156 -7.836 -0.852) 7.884 8.536 ( 0.662 1.945 0.618) 2.145 8.557 ( 0.823 -0.475 0.024) 0.951 8.619 ( -0.413 6.606 -0.512) 6.638 8.841 ( 1.741 -6.182 -7.451) 9.836 9.094 ( -1.402 4.010 7.991) 9.049 9.252 ( -5.097 6.472 -9.266) 12.399 9.422 ( 0.352 -1.988 2.333) 3.085 9.503 ( -3.991 6.031 0.493) 7.249 9.632 ( -0.994 13.769 -0.347) 13.809 9.754 ( -1.703 8.041 2.086) 8.481 10.098 ( -2.121 4.628 -1.938) 5.447 10.261 ( -11.918 16.113 4.794) 20.607 10.442 ( -3.661 5.524 0.677) 6.661 10.688 ( -3.194 -2.808 0.756) 4.320 11.156 ( -6.368 -5.678 1.294) 8.629 17.194 ( -0.787 -0.935 -0.483) 1.314 17.261 ( 1.049 -0.715 0.090) 1.273 17.285 ( 0.001 1.611 0.175) 1.621 17.337 ( -1.453 2.780 -1.108) 3.327 17.550 ( -0.129 1.020 -0.017) 1.029 17.589 ( -5.900 6.286 -1.947) 8.838 17.899 ( 0.165 -1.523 3.781) 4.080 17.976 ( 0.367 -1.020 -0.023) 1.084 30.823 ( -0.040 -0.421 -0.090) 0.432 30.874 ( -0.227 -0.916 0.169) 0.959 31.206 ( -0.225 -0.829 -0.028) 0.859 31.219 ( -0.120 -0.925 -0.191) 0.952 50.596 ( 0.477 -3.800 0.322) 3.844 51.201 ( 10.268 -14.460 14.019) 22.606 51.746 ( 4.497 -13.195 -4.957) 14.795 51.922 ( 19.481 -24.824 -4.852) 31.926 ======================= Grid point 7 (6/77) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 11.765 4.548 -2.364) 12.833 0.791 ( 17.296 2.902 4.244) 18.044 0.988 ( -8.683 0.848 2.441) 9.060 1.121 ( -9.727 8.027 -0.022) 12.612 1.254 ( -2.983 9.205 -1.488) 9.790 1.324 ( 7.511 3.604 -0.658) 8.357 1.422 ( 2.677 6.062 0.568) 6.651 1.470 ( 1.890 6.385 -3.944) 7.739 1.524 ( 3.975 5.399 -2.722) 7.236 1.553 ( 0.320 5.762 -0.145) 5.772 1.634 ( 4.593 9.147 4.485) 11.175 1.692 ( -1.898 7.933 5.234) 9.691 1.752 ( 3.947 3.276 0.509) 5.154 1.786 ( -2.735 3.302 -2.744) 5.090 1.903 ( 1.206 4.655 3.992) 6.250 2.002 ( 0.145 9.308 -0.459) 9.320 2.099 ( -5.931 4.996 -1.923) 7.990 2.188 ( 2.621 0.873 1.177) 3.003 2.245 ( -0.584 6.750 0.134) 6.777 2.320 ( 0.633 8.667 -2.589) 9.068 2.388 ( 1.305 0.910 -1.197) 1.991 2.461 ( -0.426 0.443 -1.468) 1.591 2.561 ( -6.822 0.856 -0.666) 6.907 2.674 ( -1.889 7.903 -0.619) 8.149 2.798 ( 0.130 14.884 1.012) 14.919 2.804 ( -0.874 7.878 -0.761) 7.963 2.918 ( 0.715 6.071 1.791) 6.370 2.934 ( 1.593 0.395 -1.383) 2.146 3.084 ( -1.363 4.682 -3.022) 5.736 3.432 ( -0.579 10.622 1.599) 10.758 3.624 ( 0.602 5.223 4.339) 6.817 3.958 ( 0.863 -1.675 -0.075) 1.886 4.333 ( 0.101 0.919 -1.788) 2.013 4.537 ( 3.654 -2.539 2.955) 5.341 4.743 ( -7.484 -1.547 -4.317) 8.777 5.280 ( 0.102 -3.554 0.629) 3.611 6.082 ( 0.674 -1.499 -0.328) 1.676 6.844 ( 3.655 -5.936 -0.600) 6.997 7.328 ( 4.725 -10.869 -3.559) 12.374 7.368 ( 1.239 -16.213 7.614) 17.955 8.187 ( -0.042 -6.754 -0.521) 6.774 8.548 ( 0.386 1.725 0.420) 1.817 8.571 ( 0.421 1.097 0.085) 1.178 8.612 ( -0.207 7.752 -0.338) 7.762 8.850 ( -0.400 -6.771 -6.051) 9.090 8.993 ( -4.131 25.008 1.635) 25.400 9.296 ( 5.515 -7.740 2.508) 9.830 9.438 ( 1.356 -6.961 1.229) 7.197 9.465 ( -0.469 1.373 -0.286) 1.479 9.553 ( -6.125 3.363 -0.284) 6.993 9.740 ( 0.029 13.106 0.099) 13.106 10.069 ( -0.213 11.483 -1.638) 11.601 10.141 ( -2.702 14.980 2.839) 15.484 10.429 ( 0.094 0.127 -1.484) 1.493 10.651 ( -0.024 -0.873 0.970) 1.306 11.019 ( -5.571 -4.251 0.406) 7.019 17.182 ( -0.376 -0.600 -0.192) 0.734 17.278 ( 0.384 1.250 0.019) 1.308 17.290 ( 0.644 0.639 0.298) 0.955 17.309 ( -1.224 1.522 -0.619) 2.049 17.532 ( -0.949 3.814 -0.228) 3.937 17.548 ( -0.088 1.007 0.004) 1.011 17.895 ( -0.254 -0.804 0.894) 1.228 17.980 ( 0.038 -1.046 -0.017) 1.047 30.823 ( -0.013 -0.493 -0.072) 0.499 30.872 ( -0.063 -1.243 0.010) 1.245 31.206 ( 0.188 -1.080 0.252) 1.125 31.214 ( -0.338 -1.059 -0.235) 1.136 50.606 ( 0.390 -3.733 0.164) 3.757 51.347 ( 4.238 -14.397 5.221) 15.890 51.791 ( 1.063 -10.390 -3.099) 10.895 52.145 ( 4.465 -21.797 -1.027) 22.273 ======================= Grid point 10 (7/77) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 17.381 0.000) 17.381 0.809 ( 0.000 21.804 0.000) 21.804 1.202 ( 0.000 10.634 0.000) 10.634 1.238 ( 0.000 4.347 0.000) 4.347 1.422 ( 0.000 7.369 0.000) 7.369 1.464 ( 0.000 21.807 0.000) 21.807 1.473 ( 0.000 9.680 0.000) 9.680 1.541 ( 0.000 8.982 0.000) 8.982 1.581 ( 0.000 7.062 0.000) 7.062 1.706 ( 0.000 6.550 0.000) 6.550 1.772 ( 0.000 8.924 0.000) 8.924 1.794 ( 0.000 2.564 0.000) 2.564 1.861 ( 0.000 3.146 0.000) 3.146 1.912 ( 0.000 1.510 0.000) 1.510 1.974 ( 0.000 8.422 0.000) 8.422 2.149 ( 0.000 4.908 0.000) 4.908 2.240 ( 0.000 11.258 0.000) 11.258 2.270 ( 0.000 3.338 0.000) 3.338 2.368 ( 0.000 3.077 0.000) 3.077 2.455 ( 0.000 11.318 0.000) 11.318 2.586 ( 0.000 3.287 0.000) 3.287 2.597 ( 0.000 3.544 0.000) 3.544 2.715 ( 0.000 3.871 0.000) 3.871 2.774 ( 0.000 3.480 0.000) 3.480 2.909 ( 0.000 5.551 0.000) 5.551 2.967 ( 0.000 9.684 0.000) 9.684 3.078 ( 0.000 0.204 0.000) 0.204 3.091 ( 0.000 15.498 0.000) 15.498 3.311 ( 0.000 26.992 0.000) 26.992 3.526 ( 0.000 -3.431 0.000) 3.431 3.820 ( 0.000 19.002 0.000) 19.002 3.973 ( 0.000 5.815 0.000) 5.815 4.381 ( 0.000 -1.008 0.000) 1.008 4.412 ( 0.000 5.918 0.000) 5.918 4.886 ( 0.000 -8.025 0.000) 8.025 5.172 ( 0.000 -4.138 0.000) 4.138 6.028 ( 0.000 -1.164 0.000) 1.164 6.458 ( 0.000 -5.225 0.000) 5.225 6.984 ( 0.000 -5.577 0.000) 5.577 7.006 ( 0.000 -8.715 0.000) 8.715 8.051 ( 0.000 -5.542 0.000) 5.542 8.439 ( 0.000 -7.772 0.000) 7.772 8.582 ( 0.000 1.591 0.000) 1.591 8.704 ( 0.000 1.841 0.000) 1.841 8.718 ( 0.000 -3.169 0.000) 3.169 9.032 ( 0.000 -3.364 0.000) 3.364 9.284 ( 0.000 -1.823 0.000) 1.823 9.430 ( 0.000 0.028 0.000) 0.028 9.829 ( 0.000 8.952 0.000) 8.952 9.949 ( 0.000 18.336 0.000) 18.336 9.993 ( 0.000 11.722 0.000) 11.722 10.129 ( 0.000 -0.108 0.000) 0.108 10.470 ( 0.000 5.868 0.000) 5.868 10.646 ( 0.000 -0.178 0.000) 0.178 10.685 ( 0.000 -2.430 0.000) 2.430 11.065 ( 0.000 -8.548 0.000) 8.548 17.179 ( 0.000 -1.257 0.000) 1.257 17.226 ( 0.000 -1.225 0.000) 1.225 17.332 ( 0.000 2.755 0.000) 2.755 17.408 ( 0.000 2.855 0.000) 2.855 17.578 ( 0.000 1.577 0.000) 1.577 17.753 ( 0.000 0.277 0.000) 0.277 17.854 ( 0.000 -0.276 0.000) 0.276 17.948 ( 0.000 -1.435 0.000) 1.435 30.816 ( 0.000 -0.370 0.000) 0.370 30.864 ( 0.000 -0.790 0.000) 0.790 31.197 ( 0.000 -0.742 0.000) 0.742 31.199 ( 0.000 -0.990 0.000) 0.990 50.489 ( 0.000 -6.068 0.000) 6.068 50.818 ( 0.000 -7.934 0.000) 7.934 51.296 ( 0.000 -14.055 0.000) 14.055 51.509 ( 0.000 -14.745 0.000) 14.745 ======================= Grid point 11 (8/77) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 6.060 14.751 1.024) 15.981 0.797 ( 1.368 19.767 1.245) 19.854 1.157 ( -3.844 5.292 -0.498) 6.560 1.317 ( 5.223 8.475 -0.273) 9.959 1.408 ( -0.396 8.946 4.099) 9.848 1.487 ( -2.536 6.197 -4.626) 8.138 1.526 ( 1.900 8.608 -2.572) 9.182 1.575 ( 5.292 11.891 0.090) 13.015 1.638 ( 4.324 5.026 3.695) 7.590 1.682 ( -1.957 8.054 -1.204) 8.375 1.714 ( -3.756 6.689 -0.108) 7.672 1.800 ( 1.792 10.983 -0.183) 11.130 1.859 ( 3.109 5.316 -0.484) 6.177 1.884 ( -2.161 2.406 0.410) 3.260 2.010 ( 1.951 6.714 0.293) 6.998 2.152 ( 0.568 4.726 0.608) 4.798 2.249 ( 0.764 8.068 -2.098) 8.371 2.301 ( 0.177 9.978 -4.680) 11.023 2.338 ( -1.075 6.192 5.680) 8.470 2.430 ( -1.052 7.407 -0.139) 7.482 2.539 ( -1.642 6.319 0.163) 6.531 2.590 ( -1.105 5.304 -0.200) 5.421 2.695 ( -3.966 0.974 0.358) 4.099 2.807 ( 1.464 -2.565 0.224) 2.962 2.879 ( -3.369 4.848 -5.560) 8.110 2.959 ( -0.438 9.542 -0.224) 9.555 3.088 ( 4.501 13.817 2.986) 14.835 3.208 ( 6.079 10.049 3.683) 12.309 3.302 ( -0.520 25.513 -0.325) 25.520 3.485 ( -3.100 -2.173 2.920) 4.781 3.864 ( 3.319 16.447 1.188) 16.820 3.961 ( -1.053 4.365 -4.511) 6.364 4.371 ( -0.129 2.164 -1.027) 2.398 4.454 ( 3.276 4.122 2.643) 5.891 4.826 ( -5.180 -4.909 -3.393) 7.903 5.184 ( 0.786 -4.469 1.459) 4.767 6.034 ( 0.634 -1.334 -0.304) 1.508 6.551 ( 7.601 -8.318 -0.358) 11.274 7.021 ( 3.206 -8.774 0.968) 9.391 7.045 ( 3.299 -9.417 0.858) 10.015 8.059 ( 0.749 -5.244 -0.040) 5.298 8.478 ( 3.647 -7.282 0.351) 8.152 8.582 ( -0.114 1.278 -0.956) 1.600 8.692 ( -1.045 -4.605 -3.449) 5.848 8.720 ( 0.187 1.913 -1.744) 2.595 9.057 ( 2.808 -3.358 6.621) 7.937 9.285 ( -0.042 -2.386 -1.018) 2.594 9.427 ( -0.436 0.563 -0.087) 0.718 9.705 ( -9.735 10.380 -4.390) 14.892 9.859 ( -10.783 7.336 4.336) 13.744 10.002 ( 3.265 16.233 0.627) 16.570 10.193 ( 4.012 4.343 -2.782) 6.535 10.451 ( -1.555 7.073 2.159) 7.557 10.578 ( -6.491 5.548 0.087) 8.539 10.656 ( -0.132 1.304 -0.408) 1.372 11.015 ( -4.770 -7.578 0.672) 8.980 17.174 ( -0.406 -1.029 -0.149) 1.116 17.236 ( 0.917 -1.536 0.069) 1.791 17.331 ( -0.026 2.806 -0.025) 2.806 17.397 ( -1.035 3.127 -0.128) 3.296 17.577 ( -0.112 1.586 -0.013) 1.590 17.681 ( -4.729 3.137 -1.414) 5.848 17.873 ( 0.626 -1.052 1.948) 2.301 17.950 ( 0.183 -1.545 -0.164) 1.564 30.815 ( -0.110 -0.389 -0.076) 0.411 30.856 ( -0.565 -0.772 0.253) 0.990 31.190 ( -0.453 -0.739 -0.207) 0.891 31.198 ( -0.245 -0.989 -0.115) 1.026 50.494 ( 0.521 -6.073 0.145) 6.097 50.919 ( 7.156 -12.881 4.709) 15.469 51.405 ( 8.188 -18.503 -1.487) 20.289 51.555 ( 5.037 -16.719 -2.175) 17.596 ======================= Grid point 12 (9/77) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 6.695 10.444 -0.267) 12.408 0.918 ( 10.114 10.344 2.704) 14.718 1.055 ( -5.203 6.081 1.206) 8.093 1.224 ( -13.906 4.611 -2.304) 14.831 1.438 ( 4.425 8.563 -4.326) 10.565 1.484 ( 3.357 8.737 3.615) 10.033 1.542 ( -1.971 7.403 0.017) 7.661 1.596 ( -2.193 5.377 -1.743) 6.063 1.662 ( 0.642 6.740 0.256) 6.775 1.709 ( 4.333 6.679 0.734) 7.995 1.745 ( 0.923 6.771 1.244) 6.946 1.833 ( -1.047 5.011 -2.234) 5.585 1.845 ( 0.613 2.336 -0.006) 2.415 1.927 ( 0.902 13.196 1.028) 13.267 2.077 ( 6.060 8.354 0.511) 10.333 2.176 ( 0.596 3.165 -0.643) 3.284 2.244 ( -1.030 13.249 -0.074) 13.289 2.271 ( -0.578 8.625 1.293) 8.740 2.368 ( 1.231 0.613 -0.491) 1.460 2.407 ( -0.189 6.603 -0.443) 6.621 2.545 ( -2.960 6.504 -0.373) 7.156 2.556 ( 0.737 11.818 1.456) 11.930 2.590 ( -2.960 5.467 0.295) 6.224 2.788 ( -4.195 2.141 -4.308) 6.382 2.837 ( 0.894 -4.226 0.255) 4.327 2.949 ( -0.353 9.416 -0.140) 9.423 3.185 ( 4.655 17.352 4.614) 18.549 3.266 ( -1.849 19.765 -3.579) 20.171 3.305 ( 1.480 19.506 1.340) 19.608 3.447 ( -0.599 -3.930 3.392) 5.226 3.908 ( 0.506 2.591 2.109) 3.379 3.943 ( -0.036 14.383 -4.639) 15.112 4.376 ( 0.359 3.199 -0.301) 3.233 4.523 ( 2.953 3.594 2.118) 5.111 4.722 ( -4.080 0.156 -2.641) 4.863 5.195 ( 0.264 -4.462 0.660) 4.518 6.047 ( 0.438 -1.757 -0.179) 1.819 6.675 ( 3.777 -10.558 -0.048) 11.213 7.079 ( 1.977 -12.414 0.165) 12.571 7.101 ( 1.723 -11.206 0.745) 11.362 8.074 ( 0.580 -4.754 0.055) 4.790 8.555 ( 3.316 -3.625 1.914) 5.272 8.577 ( -0.258 0.426 -0.634) 0.807 8.657 ( -2.041 -10.580 -5.538) 12.115 8.727 ( 0.418 4.072 0.398) 4.113 9.156 ( 6.651 -5.100 7.222) 11.064 9.266 ( -2.731 -5.226 -2.295) 6.327 9.402 ( -2.331 6.091 -1.040) 6.605 9.536 ( -4.832 9.062 -3.137) 10.738 9.667 ( -6.563 6.347 3.013) 9.614 10.053 ( 1.639 16.341 -0.048) 16.424 10.250 ( 1.595 3.893 -1.248) 4.388 10.434 ( 0.092 8.389 2.451) 8.740 10.475 ( -3.535 11.090 -1.465) 11.732 10.676 ( 1.603 4.146 -0.142) 4.448 10.914 ( -4.130 -5.354 0.441) 6.776 17.167 ( -0.192 -0.767 -0.069) 0.794 17.253 ( 0.595 -2.052 0.033) 2.137 17.331 ( 0.023 2.926 -0.020) 2.927 17.375 ( -0.870 3.711 -0.106) 3.813 17.575 ( -0.062 1.598 -0.013) 1.599 17.616 ( -1.628 4.110 -0.315) 4.432 17.877 ( -0.010 -0.891 0.614) 1.082 17.952 ( 0.038 -1.640 -0.060) 1.641 30.813 ( -0.061 -0.433 -0.064) 0.441 30.848 ( -0.236 -0.914 0.129) 0.953 31.186 ( 0.040 -0.852 -0.180) 0.872 31.191 ( -0.386 -1.012 0.051) 1.085 50.504 ( 0.382 -6.142 0.091) 6.155 51.026 ( 3.042 -16.082 2.213) 16.516 51.503 ( 2.088 -18.024 -0.958) 18.169 51.673 ( 4.457 -23.372 -0.828) 23.808 ======================= Grid point 15 (10/77) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 0.000 15.016 0.000) 15.016 1.246 ( 0.000 21.556 0.000) 21.556 1.346 ( 0.000 5.882 0.000) 5.882 1.409 ( 0.000 8.487 0.000) 8.487 1.597 ( 0.000 4.712 0.000) 4.712 1.617 ( 0.000 11.987 0.000) 11.987 1.685 ( 0.000 7.977 0.000) 7.977 1.702 ( 0.000 5.464 0.000) 5.464 1.759 ( 0.000 8.476 0.000) 8.476 1.817 ( 0.000 1.177 0.000) 1.177 1.819 ( 0.000 4.580 0.000) 4.580 1.900 ( 0.000 2.571 0.000) 2.571 1.932 ( 0.000 3.845 0.000) 3.845 2.104 ( 0.000 12.821 0.000) 12.821 2.178 ( 0.000 11.469 0.000) 11.469 2.230 ( 0.000 3.301 0.000) 3.301 2.381 ( 0.000 7.282 0.000) 7.282 2.394 ( 0.000 1.175 0.000) 1.175 2.431 ( 0.000 7.739 0.000) 7.739 2.546 ( 0.000 1.465 0.000) 1.465 2.656 ( 0.000 3.878 0.000) 3.878 2.691 ( 0.000 4.226 0.000) 4.226 2.770 ( 0.000 -3.224 0.000) 3.224 2.909 ( 0.000 10.626 0.000) 10.626 3.006 ( 0.000 4.011 0.000) 4.011 3.079 ( 0.000 1.793 0.000) 1.793 3.256 ( 0.000 13.844 0.000) 13.844 3.275 ( 0.000 3.194 0.000) 3.194 3.570 ( 0.000 7.583 0.000) 7.583 3.801 ( 0.000 18.872 0.000) 18.872 4.072 ( 0.000 3.026 0.000) 3.026 4.072 ( 0.000 4.815 0.000) 4.815 4.487 ( 0.000 12.191 0.000) 12.191 4.653 ( 0.000 16.505 0.000) 16.505 4.806 ( 0.000 4.553 0.000) 4.553 5.132 ( 0.000 1.620 0.000) 1.620 6.017 ( 0.000 0.195 0.000) 0.195 6.352 ( 0.000 -5.179 0.000) 5.179 6.836 ( 0.000 -7.865 0.000) 7.865 6.865 ( 0.000 -6.071 0.000) 6.071 7.965 ( 0.000 -3.233 0.000) 3.233 8.262 ( 0.000 -9.134 0.000) 9.134 8.578 ( 0.000 -1.450 0.000) 1.450 8.691 ( 0.000 -0.477 0.000) 0.477 8.701 ( 0.000 -1.838 0.000) 1.838 8.955 ( 0.000 -4.315 0.000) 4.315 9.254 ( 0.000 -1.069 0.000) 1.069 9.419 ( 0.000 -1.208 0.000) 1.208 9.929 ( 0.000 1.278 0.000) 1.278 10.060 ( 0.000 -4.977 0.000) 4.977 10.193 ( 0.000 6.245 0.000) 6.245 10.254 ( 0.000 7.592 0.000) 7.592 10.623 ( 0.000 8.545 0.000) 8.545 10.650 ( 0.000 2.424 0.000) 2.424 10.736 ( 0.000 7.572 0.000) 7.572 10.934 ( 0.000 -2.446 0.000) 2.446 17.157 ( 0.000 -0.893 0.000) 0.893 17.201 ( 0.000 -1.236 0.000) 1.236 17.391 ( 0.000 3.044 0.000) 3.044 17.462 ( 0.000 2.501 0.000) 2.501 17.611 ( 0.000 1.704 0.000) 1.704 17.756 ( 0.000 0.004 0.000) 0.004 17.850 ( 0.000 -0.173 0.000) 0.173 17.917 ( 0.000 -1.591 0.000) 1.591 30.812 ( 0.000 -0.026 0.000) 0.026 30.850 ( 0.000 -0.517 0.000) 0.517 31.184 ( 0.000 -0.535 0.000) 0.535 31.185 ( 0.000 -0.442 0.000) 0.442 50.365 ( 0.000 -5.975 0.000) 5.975 50.656 ( 0.000 -7.772 0.000) 7.772 50.993 ( 0.000 -15.761 0.000) 15.761 51.196 ( 0.000 -16.044 0.000) 16.044 ======================= Grid point 16 (11/77) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 2.582 13.703 -0.445) 13.952 1.209 ( -2.659 20.699 0.486) 20.875 1.284 ( -4.116 6.925 0.749) 8.091 1.476 ( 3.521 5.885 -0.064) 6.858 1.550 ( -6.540 4.408 -0.617) 7.911 1.624 ( 1.127 10.169 -4.477) 11.167 1.659 ( 0.407 4.524 2.970) 5.427 1.726 ( -0.863 7.740 0.589) 7.810 1.761 ( 3.035 7.124 4.642) 9.029 1.804 ( -1.535 4.006 -2.217) 4.829 1.838 ( 2.409 4.495 -2.067) 5.503 1.903 ( -0.349 2.516 -1.421) 2.911 1.940 ( 1.529 6.629 -2.302) 7.182 2.133 ( 2.903 10.402 -3.038) 11.219 2.180 ( 0.318 11.398 1.679) 11.526 2.234 ( 0.232 3.683 -0.730) 3.762 2.386 ( 0.642 5.306 2.166) 5.767 2.400 ( 0.073 6.081 -0.670) 6.118 2.505 ( 5.712 6.122 2.688) 8.794 2.544 ( -0.692 3.553 -0.436) 3.646 2.637 ( -1.785 4.745 -0.103) 5.071 2.695 ( -0.768 2.515 0.089) 2.632 2.733 ( -1.488 -3.054 -0.397) 3.421 2.852 ( -3.370 11.833 1.816) 12.436 2.992 ( -1.995 6.009 -1.709) 6.558 3.075 ( -0.239 1.836 0.806) 2.019 3.275 ( 2.394 -1.192 6.035) 6.600 3.394 ( 7.887 13.395 1.627) 15.629 3.580 ( 2.031 10.872 -2.613) 11.365 3.767 ( -3.983 15.199 0.824) 15.734 3.980 ( -3.163 4.547 -6.701) 8.694 4.167 ( 3.919 7.194 0.739) 8.226 4.494 ( 0.683 12.116 -0.264) 12.138 4.682 ( 2.488 15.785 2.118) 16.120 4.796 ( -0.826 5.115 -0.753) 5.236 5.130 ( -0.222 0.407 0.205) 0.506 6.019 ( 0.234 0.014 -0.076) 0.246 6.392 ( 3.514 -7.365 -0.004) 8.160 6.845 ( 0.859 -8.381 -0.096) 8.426 6.879 ( 1.130 -7.354 0.328) 7.447 7.975 ( 0.894 -3.303 0.460) 3.453 8.291 ( 2.729 -10.178 0.064) 10.538 8.570 ( -0.819 -2.055 -2.778) 3.551 8.627 ( -3.497 -2.071 -3.959) 5.674 8.750 ( 2.026 0.186 3.313) 3.888 8.982 ( 2.673 -4.222 5.069) 7.117 9.239 ( -1.527 -1.518 -1.934) 2.894 9.419 ( 0.044 -1.193 0.167) 1.205 9.833 ( -7.468 2.526 -2.798) 8.366 9.947 ( -9.791 1.158 2.573) 10.190 10.200 ( 0.472 -1.464 -1.827) 2.389 10.289 ( 2.121 7.145 -0.039) 7.453 10.612 ( 0.039 8.056 3.705) 8.867 10.689 ( 1.009 8.013 0.439) 8.088 10.744 ( 2.265 6.124 -1.789) 6.770 10.924 ( -1.004 0.920 -0.647) 1.507 17.156 ( -0.143 -0.767 0.003) 0.780 17.206 ( 0.441 -1.473 0.002) 1.537 17.391 ( 0.077 3.093 -0.091) 3.095 17.456 ( -0.588 2.689 0.038) 2.753 17.610 ( -0.074 1.739 -0.039) 1.741 17.725 ( -2.466 1.395 -0.663) 2.910 17.857 ( 0.418 -0.549 0.909) 1.141 17.917 ( 0.047 -1.653 -0.123) 1.658 30.810 ( -0.114 -0.011 -0.038) 0.121 30.845 ( -0.434 -0.339 0.129) 0.565 31.179 ( -0.320 -0.323 0.007) 0.455 31.183 ( -0.213 -0.425 -0.170) 0.505 50.368 ( 0.351 -6.122 0.037) 6.132 50.693 ( 2.905 -9.808 1.556) 10.347 51.038 ( 3.879 -18.016 -0.373) 18.433 51.215 ( 1.818 -17.010 -0.938) 17.132 ======================= Grid point 17 (12/77) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 3.822 10.688 -0.187) 11.353 1.165 ( -2.777 11.366 0.069) 11.700 1.230 ( 0.239 12.444 0.854) 12.475 1.346 ( -8.344 8.049 -1.563) 11.698 1.594 ( 4.757 4.127 1.572) 6.491 1.645 ( 0.551 7.578 -4.589) 8.876 1.666 ( -0.581 4.836 2.729) 5.583 1.718 ( -0.751 9.416 0.276) 9.450 1.769 ( -0.554 4.893 -0.653) 4.967 1.834 ( 2.850 6.406 4.894) 8.550 1.873 ( -1.291 5.663 -3.416) 6.739 1.886 ( 1.060 2.324 -1.577) 3.002 1.971 ( 1.106 7.299 -0.746) 7.420 2.180 ( 0.504 7.074 -0.215) 7.095 2.194 ( 1.567 8.847 -0.326) 8.990 2.239 ( 0.131 3.041 -0.524) 3.089 2.391 ( 0.064 4.616 1.926) 5.002 2.414 ( 0.907 6.597 -1.185) 6.764 2.497 ( -2.523 8.180 0.323) 8.566 2.592 ( 1.642 1.486 -0.422) 2.255 2.619 ( 0.871 12.881 0.259) 12.913 2.669 ( -1.236 2.619 1.096) 3.097 2.736 ( 0.436 -4.408 -0.089) 4.431 2.823 ( 0.516 8.849 2.441) 9.194 2.930 ( -3.364 10.701 -3.034) 11.620 3.070 ( -0.188 2.013 0.488) 2.079 3.323 ( 1.799 -5.504 4.251) 7.183 3.514 ( 3.122 12.442 0.480) 12.837 3.631 ( 1.892 16.232 -1.790) 16.440 3.691 ( -2.020 11.803 1.819) 12.112 3.931 ( -1.785 7.762 -4.573) 9.184 4.221 ( 1.489 8.070 0.150) 8.208 4.508 ( 0.516 12.201 -0.108) 12.212 4.727 ( 1.512 14.920 1.365) 15.059 4.780 ( -0.557 6.438 -0.643) 6.494 5.126 ( -0.174 -1.723 0.098) 1.734 6.024 ( 0.149 -0.295 -0.047) 0.334 6.455 ( 2.135 -10.617 0.011) 10.830 6.862 ( 0.557 -9.364 -0.040) 9.381 6.898 ( 0.602 -9.148 0.154) 9.169 7.993 ( 0.640 -3.462 0.357) 3.539 8.351 ( 2.541 -12.812 0.315) 13.065 8.543 ( -1.600 -2.882 -2.311) 4.025 8.571 ( -1.476 -1.580 -1.622) 2.703 8.779 ( 0.844 1.102 1.648) 2.155 9.054 ( 3.816 -5.293 4.967) 8.201 9.190 ( -3.026 -1.463 -3.042) 4.533 9.420 ( -0.008 -1.232 0.041) 1.232 9.716 ( -2.948 5.701 -4.569) 7.879 9.770 ( -6.418 3.622 4.434) 8.600 10.204 ( 0.063 -5.093 -1.232) 5.241 10.312 ( 0.314 5.914 0.198) 5.926 10.619 ( 0.242 10.489 1.731) 10.633 10.690 ( -0.061 7.516 -0.360) 7.525 10.805 ( 2.565 8.092 0.186) 8.491 10.898 ( -1.332 6.253 -0.721) 6.434 17.153 ( -0.069 -0.609 0.003) 0.613 17.214 ( 0.264 -1.834 0.002) 1.853 17.393 ( 0.088 3.163 -0.067) 3.165 17.444 ( -0.459 3.093 0.019) 3.127 17.609 ( -0.044 1.794 -0.027) 1.795 17.685 ( -1.162 2.698 -0.214) 2.945 17.862 ( 0.079 -0.617 0.362) 0.720 17.918 ( 0.008 -1.720 -0.057) 1.721 30.808 ( -0.071 0.017 -0.030) 0.079 30.838 ( -0.229 -0.128 0.078) 0.273 31.175 ( -0.038 -0.192 -0.172) 0.261 31.178 ( -0.264 -0.245 0.085) 0.370 50.375 ( 0.249 -6.411 0.032) 6.416 50.741 ( 1.461 -12.255 0.825) 12.369 51.104 ( 2.037 -20.705 -0.158) 20.806 51.251 ( 1.362 -19.176 -0.548) 19.232 ======================= Grid point 20 (13/77) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 0.000 10.720 0.000) 10.720 1.445 ( 0.000 3.924 0.000) 3.924 1.499 ( 0.000 1.335 0.000) 1.335 1.643 ( 0.000 16.945 0.000) 16.945 1.671 ( 0.000 1.552 0.000) 1.552 1.779 ( 0.000 0.300 0.000) 0.300 1.792 ( 0.000 2.144 0.000) 2.144 1.849 ( 0.000 10.211 0.000) 10.211 1.893 ( 0.000 5.219 0.000) 5.219 1.907 ( 0.000 4.506 0.000) 4.506 1.907 ( 0.000 9.030 0.000) 9.030 1.982 ( 0.000 5.741 0.000) 5.741 2.050 ( 0.000 10.180 0.000) 10.180 2.229 ( 0.000 1.261 0.000) 1.261 2.271 ( 0.000 1.333 0.000) 1.333 2.409 ( 0.000 8.930 0.000) 8.930 2.456 ( 0.000 4.958 0.000) 4.958 2.562 ( 0.000 11.742 0.000) 11.742 2.575 ( 0.000 6.937 0.000) 6.937 2.615 ( 0.000 5.438 0.000) 5.438 2.700 ( 0.000 -2.627 0.000) 2.627 2.746 ( 0.000 4.859 0.000) 4.859 2.748 ( 0.000 1.606 0.000) 1.606 2.994 ( 0.000 -0.972 0.000) 0.972 3.049 ( 0.000 -0.062 0.000) 0.062 3.061 ( 0.000 -3.258 0.000) 3.258 3.305 ( 0.000 -0.662 0.000) 0.662 3.503 ( 0.000 9.835 0.000) 9.835 3.706 ( 0.000 4.365 0.000) 4.365 3.866 ( 0.000 -11.157 0.000) 11.157 4.135 ( 0.000 3.548 0.000) 3.548 4.175 ( 0.000 7.240 0.000) 7.240 4.776 ( 0.000 15.330 0.000) 15.330 4.954 ( 0.000 15.615 0.000) 15.615 5.127 ( 0.000 20.418 0.000) 20.418 5.277 ( 0.000 12.215 0.000) 12.215 6.038 ( 0.000 1.861 0.000) 1.861 6.259 ( 0.000 -4.039 0.000) 4.039 6.707 ( 0.000 -4.902 0.000) 4.902 6.752 ( 0.000 -5.061 0.000) 5.061 7.917 ( 0.000 -1.643 0.000) 1.643 8.095 ( 0.000 -7.337 0.000) 7.337 8.551 ( 0.000 -1.029 0.000) 1.029 8.645 ( 0.000 -3.438 0.000) 3.438 8.672 ( 0.000 -1.320 0.000) 1.320 8.863 ( 0.000 -4.777 0.000) 4.777 9.249 ( 0.000 0.662 0.000) 0.662 9.387 ( 0.000 -1.831 0.000) 1.831 9.903 ( 0.000 -3.252 0.000) 3.252 9.936 ( 0.000 -6.598 0.000) 6.598 10.189 ( 0.000 -5.520 0.000) 5.520 10.244 ( 0.000 -5.924 0.000) 5.924 10.781 ( 0.000 8.431 0.000) 8.431 10.790 ( 0.000 8.279 0.000) 8.279 10.930 ( 0.000 10.558 0.000) 10.558 10.999 ( 0.000 7.030 0.000) 7.030 17.144 ( 0.000 -0.414 0.000) 0.414 17.178 ( 0.000 -1.061 0.000) 1.061 17.449 ( 0.000 2.682 0.000) 2.682 17.504 ( 0.000 1.585 0.000) 1.585 17.645 ( 0.000 1.651 0.000) 1.651 17.751 ( 0.000 -0.531 0.000) 0.531 17.848 ( 0.000 -0.021 0.000) 0.021 17.887 ( 0.000 -1.328 0.000) 1.328 30.815 ( 0.000 0.351 0.000) 0.351 30.843 ( 0.000 -0.238 0.000) 0.238 31.178 ( 0.000 -0.043 0.000) 0.043 31.180 ( 0.000 -0.077 0.000) 0.077 50.265 ( 0.000 -3.681 0.000) 3.681 50.525 ( 0.000 -5.112 0.000) 5.112 50.690 ( 0.000 -14.145 0.000) 14.145 50.892 ( 0.000 -14.018 0.000) 14.018 ======================= Grid point 21 (14/77) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.668 9.966 -0.657) 10.010 1.399 ( -3.239 4.733 -0.053) 5.736 1.526 ( 0.631 2.836 0.068) 2.906 1.611 ( -3.645 10.464 0.595) 11.096 1.633 ( -3.209 8.669 -1.008) 9.299 1.688 ( -1.200 0.525 0.890) 1.583 1.848 ( 0.116 1.837 -2.543) 3.139 1.856 ( 0.869 9.036 -0.750) 9.109 1.894 ( 0.083 6.530 1.237) 6.647 1.922 ( 1.327 5.123 -0.643) 5.331 1.930 ( 2.354 9.474 0.477) 9.773 1.993 ( 0.770 5.951 -0.391) 6.013 2.076 ( 1.754 8.074 -2.036) 8.510 2.220 ( -0.269 1.248 -1.244) 1.782 2.290 ( 0.802 1.851 -2.117) 2.924 2.423 ( 1.234 9.979 3.061) 10.511 2.500 ( 3.568 1.911 3.603) 5.419 2.540 ( -1.589 10.033 0.281) 10.162 2.588 ( 0.940 5.914 -1.006) 6.073 2.623 ( 0.395 3.599 0.002) 3.621 2.679 ( -1.418 0.635 -0.099) 1.557 2.743 ( 0.195 4.641 2.114) 5.103 2.761 ( 1.051 3.008 0.080) 3.188 2.985 ( -1.335 1.404 0.616) 2.033 3.039 ( -0.263 -2.800 1.555) 3.214 3.070 ( 0.356 -1.055 0.449) 1.201 3.247 ( -3.184 -0.993 0.280) 3.347 3.603 ( 4.474 5.141 -1.551) 6.989 3.721 ( 3.270 1.011 -2.530) 4.256 3.837 ( -0.158 -0.023 0.832) 0.847 4.163 ( 2.031 7.835 -3.379) 8.771 4.256 ( 5.989 3.988 1.500) 7.350 4.775 ( 0.116 14.296 1.084) 14.337 4.943 ( -0.596 13.325 1.009) 13.377 5.100 ( -2.635 18.531 0.483) 18.724 5.241 ( -3.534 10.361 -1.090) 11.001 6.039 ( 0.088 1.888 0.011) 1.890 6.266 ( 0.642 -5.096 -0.003) 5.136 6.708 ( 0.139 -5.168 0.106) 5.171 6.749 ( -0.282 -5.494 -0.129) 5.502 7.924 ( 0.606 -1.846 0.571) 2.025 8.106 ( 0.967 -8.018 0.058) 8.076 8.530 ( -1.815 -1.687 -3.165) 4.020 8.578 ( -3.539 -2.789 -4.377) 6.282 8.733 ( 3.051 -1.417 5.234) 6.222 8.892 ( 2.618 -4.630 4.294) 6.836 9.235 ( -1.397 1.007 -2.235) 2.822 9.388 ( 0.148 -1.686 0.154) 1.700 9.831 ( -4.817 -2.020 -0.256) 5.230 9.912 ( -4.368 -3.931 -0.668) 5.915 10.123 ( -3.249 -5.067 -0.598) 6.049 10.268 ( 0.626 -7.156 -0.341) 7.192 10.780 ( 1.633 9.331 4.158) 10.346 10.873 ( 4.273 6.634 -0.403) 7.902 10.907 ( -0.405 11.318 -0.812) 11.354 11.035 ( 2.401 7.472 -1.584) 8.006 17.144 ( -0.009 -0.367 0.043) 0.370 17.179 ( 0.146 -1.172 -0.024) 1.182 17.450 ( 0.131 2.696 -0.123) 2.702 17.501 ( -0.286 1.716 0.071) 1.741 17.645 ( 0.006 1.703 -0.023) 1.703 17.739 ( -1.004 0.141 -0.212) 1.036 17.850 ( 0.183 -0.177 0.351) 0.434 17.887 ( -0.017 -1.348 -0.071) 1.350 30.814 ( -0.053 0.401 -0.021) 0.405 30.842 ( -0.120 -0.064 0.049) 0.145 31.178 ( -0.044 0.126 0.103) 0.169 31.180 ( -0.016 0.049 -0.159) 0.167 50.265 ( -0.020 -3.912 -0.001) 3.912 50.533 ( 0.688 -6.007 0.579) 6.074 50.702 ( 1.077 -15.271 -0.162) 15.310 50.895 ( 0.354 -14.640 -0.353) 14.648 ======================= Grid point 22 (15/77) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 1.410 8.323 -0.725) 8.472 1.335 ( -2.955 6.906 -0.210) 7.514 1.494 ( -1.755 10.393 -0.462) 10.550 1.556 ( -1.485 12.063 0.844) 12.183 1.627 ( 0.995 2.182 -0.439) 2.438 1.678 ( -0.286 -0.051 1.053) 1.093 1.832 ( -0.855 2.815 -1.311) 3.220 1.871 ( 0.298 9.332 -0.592) 9.356 1.909 ( 1.221 7.295 0.949) 7.457 1.941 ( 0.504 3.726 -0.460) 3.788 1.977 ( 1.752 7.527 1.345) 7.845 1.999 ( -0.238 6.919 -1.316) 7.047 2.093 ( 0.090 5.777 -1.261) 5.914 2.224 ( 0.672 1.377 -0.796) 1.727 2.286 ( -0.813 2.144 -0.603) 2.370 2.440 ( 0.116 11.598 1.303) 11.671 2.511 ( -0.664 7.117 -0.272) 7.153 2.563 ( 1.895 6.794 0.993) 7.123 2.604 ( 0.064 1.332 -0.430) 1.401 2.631 ( 1.014 -2.542 1.382) 3.066 2.664 ( -0.102 7.162 0.191) 7.166 2.721 ( -1.694 2.412 -1.203) 3.184 2.830 ( 4.970 5.005 3.335) 7.803 2.928 ( -4.272 2.424 -1.498) 5.135 3.047 ( 0.540 -2.792 1.400) 3.169 3.070 ( -0.316 1.766 0.529) 1.870 3.212 ( -0.625 -5.057 -0.235) 5.101 3.596 ( -1.725 -4.093 -2.428) 5.062 3.836 ( 4.834 7.627 -0.142) 9.031 3.894 ( 3.817 8.867 2.200) 9.901 4.172 ( -1.031 10.914 -3.215) 11.425 4.343 ( 2.218 5.454 0.280) 5.894 4.789 ( 1.034 13.768 0.938) 13.839 4.954 ( 1.361 10.505 0.351) 10.599 5.046 ( -1.922 14.584 1.628) 14.800 5.156 ( -4.043 5.194 -1.686) 6.795 6.041 ( 0.074 1.947 0.006) 1.948 6.278 ( 0.385 -6.849 -0.002) 6.860 6.712 ( 0.183 -5.534 0.114) 5.538 6.742 ( -0.278 -6.215 -0.130) 6.222 7.936 ( 0.427 -2.205 0.406) 2.283 8.125 ( 0.728 -9.383 0.056) 9.411 8.493 ( -1.369 -2.134 -1.837) 3.131 8.526 ( -1.384 -2.672 -1.693) 3.453 8.778 ( 1.255 -0.746 2.320) 2.741 8.948 ( 2.106 -5.214 3.054) 6.399 9.201 ( -1.462 2.037 -2.020) 3.220 9.390 ( 0.040 -1.425 0.042) 1.426 9.765 ( -1.025 0.161 -2.018) 2.269 9.804 ( -4.793 -0.198 1.781) 5.117 10.088 ( -0.687 -5.737 -0.521) 5.802 10.269 ( -0.184 -7.437 -0.263) 7.444 10.822 ( 1.873 9.952 3.985) 10.882 10.871 ( -1.009 9.841 -3.100) 10.367 10.969 ( 2.624 7.818 1.108) 8.321 11.068 ( 0.858 8.020 -1.277) 8.166 17.144 ( -0.003 -0.300 0.025) 0.301 17.182 ( 0.088 -1.346 -0.013) 1.349 17.453 ( 0.103 2.703 -0.089) 2.707 17.495 ( -0.210 1.965 0.053) 1.977 17.645 ( 0.004 1.786 -0.016) 1.786 17.722 ( -0.549 1.015 -0.088) 1.158 17.853 ( 0.070 -0.288 0.173) 0.343 17.886 ( -0.014 -1.371 -0.038) 1.372 30.814 ( -0.031 0.487 -0.014) 0.488 30.840 ( -0.068 0.196 0.031) 0.210 31.177 ( 0.013 0.348 -0.020) 0.348 31.179 ( -0.047 0.292 -0.013) 0.296 50.265 ( -0.001 -4.309 0.004) 4.309 50.545 ( 0.341 -7.308 0.320) 7.323 50.722 ( 0.671 -17.037 -0.071) 17.050 50.902 ( 0.236 -15.689 -0.217) 15.693 ======================= Grid point 25 (16/77) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.000 5.782 0.000) 5.782 1.502 ( 0.000 -0.551 0.000) 0.551 1.507 ( 0.000 2.868 0.000) 2.868 1.653 ( 0.000 -2.752 0.000) 2.752 1.764 ( 0.000 -1.140 0.000) 1.140 1.774 ( 0.000 -1.358 0.000) 1.358 1.912 ( 0.000 8.665 0.000) 8.665 1.970 ( 0.000 2.992 0.000) 2.992 1.972 ( 0.000 2.477 0.000) 2.477 2.041 ( 0.000 7.060 0.000) 7.060 2.063 ( 0.000 4.783 0.000) 4.783 2.089 ( 0.000 3.284 0.000) 3.284 2.243 ( 0.000 2.360 0.000) 2.360 2.283 ( 0.000 7.859 0.000) 7.859 2.339 ( 0.000 8.217 0.000) 8.217 2.511 ( 0.000 2.058 0.000) 2.058 2.553 ( 0.000 4.056 0.000) 4.056 2.663 ( 0.000 2.329 0.000) 2.329 2.701 ( 0.000 1.888 0.000) 1.888 2.730 ( 0.000 5.421 0.000) 5.421 2.774 ( 0.000 2.402 0.000) 2.402 2.842 ( 0.000 10.891 0.000) 10.891 2.856 ( 0.000 6.351 0.000) 6.351 2.924 ( 0.000 -3.601 0.000) 3.601 2.983 ( 0.000 -2.250 0.000) 2.250 3.018 ( 0.000 -2.061 0.000) 2.061 3.230 ( 0.000 -6.570 0.000) 6.570 3.554 ( 0.000 -15.838 0.000) 15.838 3.653 ( 0.000 3.119 0.000) 3.119 3.738 ( 0.000 -0.523 0.000) 0.523 4.194 ( 0.000 2.515 0.000) 2.515 4.261 ( 0.000 1.237 0.000) 1.237 5.076 ( 0.000 13.712 0.000) 13.712 5.217 ( 0.000 8.772 0.000) 8.772 5.477 ( 0.000 13.347 0.000) 13.347 5.526 ( 0.000 10.293 0.000) 10.293 6.084 ( 0.000 2.631 0.000) 2.631 6.191 ( 0.000 -2.900 0.000) 2.900 6.643 ( 0.000 -1.575 0.000) 1.575 6.672 ( 0.000 -2.853 0.000) 2.853 7.899 ( 0.000 -0.167 0.000) 0.167 7.976 ( 0.000 -4.523 0.000) 4.523 8.538 ( 0.000 -0.291 0.000) 0.291 8.580 ( 0.000 -2.731 0.000) 2.731 8.658 ( 0.000 0.346 0.000) 0.346 8.769 ( 0.000 -4.465 0.000) 4.465 9.277 ( 0.000 2.001 0.000) 2.001 9.352 ( 0.000 -1.602 0.000) 1.602 9.821 ( 0.000 -4.365 0.000) 4.365 9.826 ( 0.000 -3.780 0.000) 3.780 10.062 ( 0.000 -5.359 0.000) 5.359 10.105 ( 0.000 -6.701 0.000) 6.701 10.925 ( 0.000 5.447 0.000) 5.447 10.932 ( 0.000 5.252 0.000) 5.252 11.109 ( 0.000 6.683 0.000) 6.683 11.132 ( 0.000 5.186 0.000) 5.186 17.141 ( 0.000 0.057 0.000) 0.057 17.159 ( 0.000 -0.797 0.000) 0.797 17.494 ( 0.000 1.849 0.000) 1.849 17.524 ( 0.000 0.432 0.000) 0.432 17.677 ( 0.000 1.600 0.000) 1.600 17.735 ( 0.000 -1.125 0.000) 1.125 17.849 ( 0.000 0.139 0.000) 0.139 17.866 ( 0.000 -0.819 0.000) 0.819 30.824 ( 0.000 0.498 0.000) 0.498 30.839 ( 0.000 -0.220 0.000) 0.220 31.180 ( 0.000 0.128 0.000) 0.128 31.181 ( 0.000 0.069 0.000) 0.069 50.230 ( 0.000 0.337 0.000) 0.337 50.439 ( 0.000 -9.158 0.000) 9.158 50.470 ( 0.000 -1.813 0.000) 1.813 50.651 ( 0.000 -9.863 0.000) 9.863 ======================= Grid point 26 (17/77) ======================= q-point: ( 0.20 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -0.262 5.555 -0.183) 5.564 1.473 ( -1.351 2.863 -0.845) 3.277 1.539 ( 1.722 0.026 0.230) 1.738 1.645 ( -0.614 -2.131 -0.180) 2.225 1.703 ( -0.869 3.438 0.257) 3.556 1.848 ( 2.056 -1.381 -1.714) 3.012 1.896 ( -1.835 8.824 -0.188) 9.015 1.973 ( 0.282 2.591 0.377) 2.633 1.994 ( 1.797 2.322 1.415) 3.260 2.019 ( -1.058 6.394 -0.457) 6.497 2.080 ( 0.877 3.729 -0.009) 3.830 2.093 ( 0.424 2.978 0.195) 3.015 2.251 ( 0.852 3.582 -2.535) 4.471 2.280 ( -0.330 8.204 -0.159) 8.212 2.347 ( 0.544 6.473 1.220) 6.610 2.499 ( 0.167 0.911 2.482) 2.649 2.555 ( 0.006 2.619 -1.249) 2.902 2.674 ( 0.262 3.519 1.879) 3.998 2.685 ( -1.680 1.245 0.376) 2.124 2.701 ( -0.970 2.624 -1.154) 3.026 2.802 ( -0.340 4.275 1.651) 4.595 2.806 ( -0.849 6.536 -0.923) 6.655 2.858 ( -0.211 5.155 -0.524) 5.186 2.951 ( 1.789 -0.780 0.505) 2.016 2.984 ( 0.632 -0.073 2.235) 2.324 3.029 ( 0.687 -2.046 -0.222) 2.170 3.186 ( -3.534 -5.613 -1.415) 6.782 3.489 ( -3.743 -12.779 -1.977) 13.462 3.767 ( 9.941 3.311 -0.188) 10.480 3.846 ( 8.128 -0.490 0.793) 8.181 4.250 ( 4.799 2.568 -0.440) 5.461 4.318 ( 5.237 1.057 -0.987) 5.433 5.047 ( -2.407 12.246 1.557) 12.578 5.173 ( -3.731 7.773 1.107) 8.693 5.413 ( -6.204 11.858 -0.524) 13.394 5.459 ( -6.495 9.125 -0.865) 11.234 6.087 ( 0.200 2.671 -0.001) 2.679 6.188 ( -0.277 -2.961 -0.014) 2.973 6.642 ( -0.112 -1.629 0.045) 1.633 6.666 ( -0.512 -2.764 -0.069) 2.812 7.902 ( 0.245 -0.341 0.462) 0.625 7.978 ( 0.163 -4.737 0.129) 4.741 8.505 ( -2.601 -0.819 -3.426) 4.378 8.527 ( -3.308 -2.110 -4.267) 5.796 8.714 ( 3.539 -0.061 5.351) 6.416 8.804 ( 2.775 -4.062 4.174) 6.452 9.271 ( -0.602 2.438 -1.500) 2.925 9.357 ( 0.407 -1.537 0.003) 1.590 9.781 ( -2.364 -2.240 0.049) 3.257 9.824 ( -1.517 -4.203 -1.293) 4.652 10.029 ( -2.319 -3.563 -0.798) 4.326 10.109 ( 0.002 -7.398 0.101) 7.399 10.943 ( 2.252 6.345 3.002) 7.372 10.985 ( 3.796 4.073 0.813) 5.627 11.096 ( -0.521 7.170 -1.125) 7.277 11.157 ( 1.601 4.083 -1.660) 4.690 17.141 ( 0.028 0.059 0.034) 0.074 17.159 ( 0.032 -0.825 -0.015) 0.826 17.496 ( 0.118 1.826 -0.113) 1.834 17.523 ( -0.085 0.520 0.027) 0.527 17.678 ( 0.080 1.622 0.037) 1.624 17.732 ( -0.251 -0.846 -0.011) 0.883 17.849 ( 0.050 0.087 0.086) 0.132 17.865 ( -0.024 -0.811 -0.040) 0.812 30.825 ( 0.055 0.562 -0.010) 0.565 30.840 ( 0.101 -0.146 0.016) 0.179 31.182 ( 0.193 0.230 0.068) 0.308 31.183 ( 0.196 0.161 -0.084) 0.267 50.225 ( -0.410 0.159 -0.003) 0.440 50.438 ( -0.090 -9.934 0.113) 9.935 50.464 ( -0.510 -1.850 0.026) 1.919 50.646 ( -0.484 -10.176 -0.122) 10.188 ======================= Grid point 27 (18/77) ======================= q-point: ( 0.40 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -0.061 5.033 -0.146) 5.036 1.453 ( -0.557 4.757 -0.375) 4.804 1.566 ( 0.808 -0.655 0.011) 1.040 1.637 ( -0.258 -1.916 -0.023) 1.933 1.734 ( 3.602 7.841 0.295) 8.634 1.822 ( -4.566 9.390 0.196) 10.443 1.867 ( -0.165 1.003 -1.104) 1.500 1.977 ( 0.095 2.114 0.419) 2.157 2.016 ( 0.596 4.365 -1.423) 4.629 2.020 ( 0.412 2.773 1.528) 3.193 2.089 ( 0.085 2.537 -0.174) 2.544 2.099 ( 0.107 2.256 0.049) 2.259 2.266 ( 0.095 9.410 -2.671) 9.782 2.278 ( 0.635 5.135 -0.306) 5.183 2.341 ( -1.034 4.395 2.001) 4.938 2.545 ( 3.523 -1.262 2.952) 4.767 2.577 ( 2.574 1.238 -1.561) 3.255 2.631 ( -2.827 1.441 -0.255) 3.183 2.642 ( -2.998 0.781 0.701) 3.176 2.707 ( -0.542 5.498 -0.137) 5.526 2.776 ( 0.878 1.303 1.602) 2.244 2.813 ( -1.361 0.465 -1.021) 1.764 2.850 ( 0.166 7.611 -1.080) 7.689 2.978 ( 1.079 1.238 0.953) 1.899 2.996 ( -0.301 1.478 0.630) 1.634 3.047 ( 1.107 -2.874 1.961) 3.651 3.123 ( -2.178 -4.001 -2.461) 5.178 3.443 ( -1.007 -10.459 -1.057) 10.561 3.954 ( 6.714 4.053 -0.006) 7.843 3.998 ( 5.891 2.218 1.163) 6.401 4.319 ( 1.252 4.666 -1.778) 5.147 4.416 ( 3.118 1.097 -0.519) 3.346 5.025 ( 0.815 9.720 1.926) 9.942 5.128 ( 0.274 5.679 1.509) 5.882 5.272 ( -6.246 8.218 -0.506) 10.335 5.305 ( -7.514 7.273 -1.563) 10.574 6.090 ( 0.120 2.671 -0.002) 2.674 6.182 ( -0.181 -3.034 -0.009) 3.040 6.641 ( 0.039 -1.786 0.054) 1.787 6.656 ( -0.416 -2.570 -0.068) 2.604 7.907 ( 0.184 -0.647 0.318) 0.744 7.981 ( 0.107 -5.112 0.077) 5.114 8.460 ( -1.397 -1.080 -1.695) 2.448 8.477 ( -1.355 -2.011 -1.703) 2.963 8.769 ( 1.545 0.130 2.388) 2.847 8.854 ( 1.614 -4.048 2.366) 4.959 9.256 ( -0.625 3.256 -1.181) 3.520 9.363 ( 0.165 -1.545 -0.059) 1.555 9.753 ( -0.125 -0.770 -0.751) 1.083 9.779 ( -2.340 -1.772 0.197) 2.942 9.997 ( -0.783 -2.868 -0.327) 2.991 10.106 ( -0.138 -7.714 -0.199) 7.718 10.996 ( 2.434 6.902 3.721) 8.210 11.032 ( 0.184 5.590 -2.136) 5.987 11.102 ( 1.010 5.352 0.456) 5.466 11.178 ( 0.481 2.779 -1.463) 3.177 17.142 ( 0.018 0.062 0.021) 0.068 17.160 ( 0.019 -0.869 -0.009) 0.869 17.498 ( 0.081 1.779 -0.078) 1.782 17.521 ( -0.063 0.676 0.024) 0.679 17.680 ( 0.049 1.658 0.023) 1.659 17.727 ( -0.148 -0.419 -0.003) 0.444 17.850 ( 0.028 0.018 0.049) 0.059 17.865 ( -0.015 -0.799 -0.024) 0.799 30.826 ( 0.037 0.665 -0.006) 0.666 30.842 ( 0.061 -0.029 0.010) 0.068 31.185 ( 0.129 0.382 0.008) 0.404 31.186 ( 0.112 0.323 -0.018) 0.342 50.217 ( -0.251 -0.136 -0.001) 0.286 50.436 ( -0.067 -11.305 0.070) 11.305 50.455 ( -0.314 -1.772 0.014) 1.799 50.637 ( -0.297 -10.686 -0.075) 10.690 ======================= Grid point 30 (19/77) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 0.000 -1.464 0.000) 1.464 1.483 ( 0.000 1.464 0.000) 1.464 1.580 ( 0.000 -4.180 0.000) 4.180 1.580 ( 0.000 4.180 0.000) 4.180 1.753 ( 0.000 -0.281 0.000) 0.281 1.753 ( 0.000 0.282 0.000) 0.282 1.988 ( 0.000 -0.832 0.000) 0.832 1.988 ( 0.000 0.832 0.000) 0.832 2.061 ( 0.000 -3.990 0.000) 3.990 2.061 ( 0.000 3.990 0.000) 3.990 2.110 ( 0.000 -0.765 0.000) 0.765 2.110 ( 0.000 0.765 0.000) 0.765 2.317 ( 0.000 -2.764 0.000) 2.764 2.317 ( 0.000 2.764 0.000) 2.764 2.499 ( 0.000 -3.994 0.000) 3.994 2.499 ( 0.000 3.994 0.000) 3.994 2.653 ( 0.000 -6.172 0.000) 6.172 2.653 ( 0.000 6.172 0.000) 6.172 2.754 ( 0.000 -6.243 0.000) 6.243 2.754 ( 0.000 6.243 0.000) 6.243 2.796 ( 0.000 -0.865 0.000) 0.865 2.796 ( 0.000 0.865 0.000) 0.865 2.937 ( 0.000 -0.486 0.000) 0.486 2.937 ( 0.000 0.486 0.000) 0.486 3.066 ( 0.000 -7.967 0.000) 7.967 3.066 ( 0.000 7.967 0.000) 7.967 3.209 ( 0.000 -17.077 0.000) 17.077 3.209 ( 0.000 17.077 0.000) 17.077 3.709 ( 0.000 -2.048 0.000) 2.048 3.709 ( 0.000 2.048 0.000) 2.048 4.244 ( 0.000 -2.264 0.000) 2.264 4.244 ( 0.000 2.264 0.000) 2.264 5.265 ( 0.000 -4.076 0.000) 4.076 5.265 ( 0.000 4.076 0.000) 4.076 5.625 ( 0.000 -1.089 0.000) 1.089 5.625 ( 0.000 1.089 0.000) 1.089 6.137 ( 0.000 -2.607 0.000) 2.607 6.137 ( 0.000 2.607 0.000) 2.607 6.637 ( 0.000 -0.768 0.000) 0.768 6.637 ( 0.000 0.768 0.000) 0.768 7.914 ( 0.000 -1.814 0.000) 1.814 7.914 ( 0.000 1.815 0.000) 1.815 8.543 ( 0.000 -0.954 0.000) 0.954 8.543 ( 0.000 0.954 0.000) 0.954 8.693 ( 0.000 -3.015 0.000) 3.015 8.693 ( 0.000 3.015 0.000) 3.015 9.319 ( 0.000 -1.898 0.000) 1.898 9.319 ( 0.000 1.898 0.000) 1.898 9.779 ( 0.000 -0.345 0.000) 0.345 9.779 ( 0.000 0.345 0.000) 0.345 10.018 ( 0.000 -1.323 0.000) 1.323 10.018 ( 0.000 1.323 0.000) 1.323 10.984 ( 0.000 -0.197 0.000) 0.197 10.984 ( 0.000 0.197 0.000) 0.197 11.182 ( 0.000 -0.496 0.000) 0.496 11.182 ( 0.000 0.496 0.000) 0.496 17.146 ( 0.000 -0.464 0.000) 0.464 17.146 ( 0.000 0.464 0.000) 0.464 17.521 ( 0.000 -0.755 0.000) 0.755 17.521 ( 0.000 0.755 0.000) 0.755 17.708 ( 0.000 -1.487 0.000) 1.487 17.708 ( 0.000 1.487 0.000) 1.487 17.854 ( 0.000 -0.388 0.000) 0.388 17.854 ( 0.000 0.388 0.000) 0.388 30.833 ( 0.000 -0.390 0.000) 0.390 30.833 ( 0.000 0.390 0.000) 0.390 31.181 ( 0.000 -0.026 0.000) 0.026 31.181 ( 0.000 0.026 0.000) 0.026 50.285 ( 0.000 -5.318 0.000) 5.318 50.285 ( 0.000 5.318 0.000) 5.318 50.506 ( 0.000 -4.631 0.000) 4.631 50.506 ( 0.000 4.631 0.000) 4.631 ======================= Grid point 32 (20/77) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 0.049 -1.768 -0.142) 1.774 1.484 ( 0.049 1.768 -0.142) 1.775 1.580 ( 0.057 -3.713 -0.286) 3.724 1.580 ( 0.057 3.713 -0.286) 3.724 1.786 ( 3.048 -4.222 -0.452) 5.227 1.786 ( 3.048 4.222 -0.452) 5.227 1.980 ( -0.833 -1.349 0.522) 1.669 1.980 ( -0.833 1.349 0.522) 1.669 2.067 ( 0.372 -3.204 0.589) 3.279 2.067 ( 0.372 3.204 0.589) 3.279 2.104 ( -0.492 -1.421 -0.162) 1.512 2.104 ( -0.492 1.421 -0.162) 1.512 2.327 ( 1.008 -2.330 -0.110) 2.542 2.327 ( 1.008 2.330 -0.110) 2.542 2.497 ( -0.202 -3.938 0.678) 4.001 2.497 ( -0.202 3.938 0.678) 4.001 2.639 ( -1.494 -6.189 -1.347) 6.508 2.639 ( -1.494 6.189 -1.347) 6.508 2.694 ( -3.414 -1.604 0.511) 3.807 2.694 ( -3.414 1.604 0.511) 3.807 2.832 ( 1.473 -1.057 0.511) 1.884 2.832 ( 1.473 1.057 0.511) 1.884 2.943 ( 0.122 -3.598 -0.119) 3.602 2.943 ( 0.122 3.598 -0.119) 3.602 3.051 ( -1.040 -5.828 -0.438) 5.936 3.051 ( -1.040 5.828 -0.438) 5.936 3.200 ( -0.395 -15.277 0.147) 15.283 3.200 ( -0.395 15.277 0.147) 15.283 3.819 ( 9.629 -1.996 0.189) 9.836 3.819 ( 9.629 1.996 0.189) 9.836 4.299 ( 5.104 -2.274 -0.775) 5.641 4.299 ( 5.104 2.274 -0.775) 5.641 5.215 ( -4.299 -3.627 1.310) 5.775 5.215 ( -4.299 3.627 1.310) 5.775 5.545 ( -7.651 -1.102 -0.731) 7.765 5.545 ( -7.651 1.102 -0.731) 7.765 6.137 ( 0.002 -2.367 -0.024) 2.367 6.137 ( 0.002 2.367 -0.024) 2.367 6.634 ( -0.257 -0.653 -0.002) 0.702 6.634 ( -0.257 0.653 -0.002) 0.702 7.915 ( 0.036 -1.774 0.281) 1.796 7.915 ( 0.036 1.774 0.281) 1.796 8.501 ( -3.026 -0.468 -3.804) 4.884 8.501 ( -3.026 0.468 -3.804) 4.884 8.738 ( 3.268 -2.387 4.685) 6.191 8.738 ( 3.268 2.387 4.685) 6.191 9.321 ( 0.113 -2.226 -0.573) 2.301 9.321 ( 0.113 2.226 -0.573) 2.301 9.767 ( -1.017 -1.129 -0.758) 1.698 9.767 ( -1.017 1.129 -0.758) 1.698 10.009 ( -0.769 -2.047 -0.318) 2.210 10.009 ( -0.769 2.047 -0.318) 2.210 11.018 ( 3.053 -1.019 1.987) 3.783 11.018 ( 3.053 1.019 1.987) 3.783 11.184 ( 0.105 -1.518 -1.495) 2.133 11.184 ( 0.105 1.518 -1.495) 2.133 17.146 ( 0.019 -0.458 0.009) 0.459 17.146 ( 0.019 0.458 0.009) 0.459 17.521 ( 0.045 -0.701 -0.053) 0.704 17.521 ( 0.045 0.701 -0.053) 0.704 17.709 ( 0.040 -1.408 0.057) 1.410 17.709 ( 0.040 1.408 0.057) 1.410 17.854 ( -0.001 -0.369 -0.012) 0.369 17.854 ( -0.001 0.369 -0.012) 0.369 30.835 ( 0.141 -0.414 0.001) 0.437 30.835 ( 0.141 0.414 0.001) 0.437 31.185 ( 0.283 -0.026 -0.004) 0.285 31.185 ( 0.283 0.026 -0.004) 0.285 50.279 ( -0.563 -5.354 -0.002) 5.384 50.279 ( -0.563 5.354 -0.002) 5.384 50.497 ( -0.751 -4.616 0.004) 4.676 50.497 ( -0.751 4.616 0.004) 4.676 ======================= Grid point 34 (21/77) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -0.005 -2.032 -0.093) 2.034 1.484 ( -0.005 2.032 -0.093) 2.034 1.582 ( 0.102 -2.845 -0.136) 2.850 1.582 ( 0.102 2.845 -0.136) 2.850 1.849 ( 2.652 -2.930 -0.663) 4.007 1.849 ( 2.652 2.930 -0.663) 4.007 1.955 ( -1.550 -3.942 0.681) 4.290 1.955 ( -1.550 3.942 0.681) 4.291 2.069 ( -0.074 -1.013 0.242) 1.044 2.069 ( -0.074 1.013 0.242) 1.044 2.098 ( -0.053 -0.894 -0.063) 0.898 2.098 ( -0.053 0.894 -0.063) 0.898 2.351 ( 1.031 -1.254 0.049) 1.624 2.351 ( 1.031 1.254 0.049) 1.624 2.491 ( -0.382 -7.072 0.544) 7.103 2.491 ( -0.382 7.072 0.544) 7.103 2.611 ( -0.597 -3.133 -1.808) 3.666 2.611 ( -0.597 3.133 -1.808) 3.666 2.647 ( -1.488 -3.161 1.504) 3.804 2.647 ( -1.488 3.161 1.504) 3.804 2.842 ( -0.111 -0.980 -0.741) 1.234 2.842 ( -0.111 0.980 -0.741) 1.234 2.933 ( -0.623 -7.023 0.763) 7.092 2.933 ( -0.623 7.023 0.763) 7.092 3.043 ( 0.098 -1.782 -0.334) 1.815 3.043 ( 0.098 1.782 -0.334) 1.815 3.200 ( 0.190 -13.051 -0.046) 13.053 3.200 ( 0.190 13.051 -0.046) 13.053 4.005 ( 6.957 -1.200 0.439) 7.074 4.005 ( 6.957 1.200 0.439) 7.074 4.391 ( 2.821 -2.858 -1.061) 4.154 4.391 ( 2.821 2.859 -1.061) 4.154 5.157 ( -0.419 -2.881 1.817) 3.432 5.157 ( -0.419 2.881 1.817) 3.432 5.371 ( -7.983 -1.061 -1.163) 8.136 5.371 ( -7.983 1.061 -1.163) 8.136 6.137 ( -0.019 -2.015 -0.013) 2.015 6.137 ( -0.019 2.015 -0.013) 2.015 6.629 ( -0.166 -0.380 -0.001) 0.415 6.629 ( -0.166 0.380 -0.001) 0.415 7.915 ( 0.032 -1.683 0.185) 1.694 7.915 ( 0.032 1.683 0.185) 1.694 8.453 ( -1.377 -0.391 -1.671) 2.201 8.453 ( -1.377 0.391 -1.671) 2.201 8.791 ( 1.580 -2.160 2.282) 3.517 8.791 ( 1.580 2.160 2.282) 3.517 9.320 ( -0.111 -2.847 -0.496) 2.892 9.320 ( -0.111 2.847 -0.496) 2.892 9.751 ( -0.385 -0.741 -0.337) 0.901 9.751 ( -0.385 0.741 -0.337) 0.901 9.995 ( -0.525 -2.908 -0.240) 2.965 9.995 ( -0.525 2.908 -0.240) 2.965 11.078 ( 2.239 -1.030 1.770) 3.034 11.078 ( 2.239 1.030 1.770) 3.034 11.180 ( -0.362 -2.278 -1.490) 2.746 11.180 ( -0.363 2.278 -1.490) 2.746 17.147 ( 0.012 -0.448 0.005) 0.448 17.147 ( 0.012 0.448 0.005) 0.448 17.522 ( 0.027 -0.604 -0.033) 0.606 17.522 ( 0.027 0.604 -0.033) 0.606 17.709 ( 0.026 -1.282 0.036) 1.282 17.709 ( 0.026 1.282 0.036) 1.282 17.854 ( -0.001 -0.339 -0.007) 0.340 17.854 ( -0.001 0.339 -0.007) 0.340 30.837 ( 0.087 -0.449 0.001) 0.457 30.837 ( 0.087 0.449 0.001) 0.457 31.190 ( 0.176 -0.019 -0.002) 0.177 31.190 ( 0.176 0.019 -0.002) 0.177 50.268 ( -0.349 -5.410 -0.001) 5.422 50.268 ( -0.349 5.410 -0.001) 5.422 50.483 ( -0.465 -4.594 0.003) 4.618 50.483 ( -0.465 4.594 0.003) 4.618 ======================= Grid point 65 (22/77) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 10.671 0.000 13.145) 16.931 0.291 ( -1.858 0.000 14.796) 14.912 0.655 ( 4.881 0.000 33.431) 33.786 0.848 ( 2.134 0.000 -11.415) 11.612 0.946 ( -2.745 0.000 -6.375) 6.941 1.227 ( -0.330 0.000 2.470) 2.492 1.252 ( -2.052 0.000 5.941) 6.285 1.374 ( -0.025 0.000 0.791) 0.792 1.434 ( 0.582 0.000 -1.312) 1.435 1.530 ( 1.624 0.000 -1.537) 2.236 1.627 ( -0.996 0.000 1.367) 1.691 1.690 ( 0.460 0.000 -13.178) 13.186 1.761 ( 2.575 0.000 -2.419) 3.533 1.794 ( 1.734 0.000 -2.341) 2.913 1.844 ( -0.900 0.000 1.041) 1.375 1.890 ( 2.108 0.000 -3.390) 3.992 1.976 ( 0.871 0.000 -2.843) 2.973 1.982 ( -0.295 0.000 0.128) 0.321 2.296 ( -0.297 0.000 4.183) 4.194 2.342 ( -0.268 0.000 1.590) 1.613 2.416 ( -0.315 0.000 -0.379) 0.493 2.520 ( -0.109 0.000 -4.504) 4.505 2.622 ( 0.885 0.000 0.053) 0.886 2.623 ( -0.659 0.000 0.204) 0.690 2.675 ( -7.844 0.000 0.408) 7.855 2.743 ( -6.359 0.000 -1.620) 6.562 2.764 ( 2.990 0.000 3.982) 4.980 2.866 ( 0.610 0.000 0.900) 1.087 3.070 ( -2.261 0.000 -10.386) 10.629 3.245 ( -0.012 0.000 -0.021) 0.024 3.819 ( 1.632 0.000 6.958) 7.147 3.946 ( 3.583 0.000 7.689) 8.483 4.359 ( -1.267 0.000 1.704) 2.123 4.526 ( 1.708 0.000 4.223) 4.555 4.968 ( -5.313 0.000 -11.099) 12.305 5.308 ( 1.361 0.000 0.734) 1.546 6.062 ( -0.605 0.000 -0.426) 0.740 6.625 ( -8.943 0.000 -2.472) 9.278 7.259 ( -1.638 0.000 2.785) 3.231 7.517 ( 24.852 0.000 -1.070) 24.876 8.343 ( 0.863 0.000 1.211) 1.487 8.439 ( -0.042 0.000 -0.078) 0.089 8.508 ( 0.225 0.000 0.360) 0.425 8.557 ( -0.269 0.000 -0.397) 0.480 8.632 ( 0.087 0.000 0.116) 0.145 8.998 ( -11.639 0.000 -4.734) 12.565 9.305 ( -0.117 0.000 8.553) 8.554 9.443 ( 0.077 0.000 0.061) 0.098 9.456 ( -0.119 0.000 -0.090) 0.149 9.480 ( 0.045 0.000 0.027) 0.052 9.664 ( -0.002 0.000 0.001) 0.003 10.079 ( 0.328 0.000 -2.326) 2.349 10.345 ( -3.832 0.000 -0.286) 3.843 10.585 ( 13.008 0.000 0.347) 13.013 10.745 ( 0.466 0.000 -1.857) 1.915 11.331 ( 3.404 0.000 0.553) 3.449 17.217 ( -0.083 0.000 -0.220) 0.235 17.261 ( -0.013 0.000 -0.023) 0.027 17.266 ( 0.015 0.000 0.026) 0.030 17.369 ( -5.843 0.000 0.394) 5.856 17.488 ( -0.004 0.000 -0.010) 0.011 17.541 ( 0.003 0.000 0.007) 0.008 17.973 ( 4.484 0.000 -0.269) 4.492 17.984 ( 2.511 0.000 0.150) 2.515 30.822 ( -0.028 0.000 -0.585) 0.585 30.892 ( 0.261 0.000 0.479) 0.545 31.214 ( -0.082 0.000 -0.243) 0.256 31.237 ( -0.133 0.000 0.560) 0.576 50.618 ( 0.160 0.000 -1.031) 1.044 51.268 ( 34.889 0.000 5.566) 35.330 51.738 ( -14.633 0.000 -7.806) 16.585 51.992 ( -8.569 0.000 2.957) 9.065 ======================= Grid point 66 (23/77) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 14.351 0.000 7.751) 16.311 0.530 ( 12.741 0.000 13.406) 18.494 0.935 ( 6.708 0.000 -9.505) 11.633 0.947 ( 13.141 0.000 -1.829) 13.268 1.048 ( 17.146 0.000 9.983) 19.841 1.223 ( -1.398 0.000 4.947) 5.141 1.244 ( 1.286 0.000 1.928) 2.317 1.352 ( -4.791 0.000 -0.184) 4.794 1.423 ( -0.997 0.000 -1.377) 1.700 1.485 ( -11.746 0.000 1.102) 11.798 1.572 ( 3.495 0.000 -3.107) 4.677 1.683 ( 1.905 0.000 -2.150) 2.873 1.780 ( -1.981 0.000 1.855) 2.714 1.817 ( 0.052 0.000 -2.019) 2.020 1.832 ( 5.562 0.000 -11.207) 12.512 1.879 ( -1.930 0.000 -0.988) 2.168 2.000 ( 0.586 0.000 0.101) 0.595 2.060 ( 5.804 0.000 -0.048) 5.804 2.232 ( -2.002 0.000 -0.962) 2.221 2.323 ( -1.803 0.000 8.140) 8.338 2.402 ( -0.969 0.000 0.002) 0.969 2.457 ( -15.257 0.000 1.727) 15.354 2.552 ( 1.741 0.000 -1.204) 2.117 2.611 ( -0.379 0.000 -0.014) 0.380 2.645 ( 1.108 0.000 0.049) 1.109 2.766 ( 7.217 0.000 -2.768) 7.730 2.780 ( -3.422 0.000 0.008) 3.422 2.889 ( 1.801 0.000 -1.266) 2.202 2.986 ( -4.511 0.000 -8.953) 10.025 3.246 ( 0.091 0.000 -0.010) 0.092 3.816 ( -2.578 0.000 5.177) 5.783 4.009 ( 1.796 0.000 5.718) 5.993 4.321 ( -2.049 0.000 2.637) 3.340 4.576 ( 2.667 0.000 3.966) 4.779 4.811 ( -8.455 0.000 -8.513) 11.998 5.324 ( 0.001 0.000 -0.387) 0.387 6.060 ( 0.986 0.000 -0.506) 1.108 6.719 ( 11.365 0.000 -1.272) 11.436 7.277 ( 2.664 0.000 0.173) 2.670 7.729 ( -2.096 0.000 -16.668) 16.799 8.342 ( -1.388 0.000 1.247) 1.867 8.443 ( 0.404 0.000 -0.039) 0.406 8.514 ( 0.266 0.000 0.179) 0.321 8.554 ( 0.059 0.000 -0.174) 0.184 8.639 ( 0.540 0.000 0.035) 0.541 8.867 ( 1.103 0.000 6.323) 6.419 9.441 ( -0.267 0.000 -0.004) 0.267 9.453 ( -0.123 0.000 0.025) 0.126 9.460 ( 11.980 0.000 9.582) 15.340 9.477 ( -0.322 0.000 -0.025) 0.323 9.661 ( -0.251 0.000 0.004) 0.251 10.060 ( -3.816 0.000 0.248) 3.824 10.170 ( -10.467 0.000 2.280) 10.712 10.443 ( -11.629 0.000 4.205) 12.366 10.713 ( -3.443 0.000 -2.377) 4.184 11.245 ( -8.881 0.000 0.501) 8.895 17.191 ( -1.342 0.000 -0.107) 1.346 17.260 ( -0.035 0.000 -0.010) 0.036 17.266 ( -0.062 0.000 0.012) 0.063 17.321 ( 0.330 0.000 2.968) 2.986 17.488 ( 0.031 0.000 -0.006) 0.032 17.540 ( -0.093 0.000 0.004) 0.093 17.947 ( -2.018 0.000 -0.904) 2.212 18.018 ( -1.226 0.000 0.591) 1.361 30.820 ( -0.081 0.000 -0.574) 0.580 30.899 ( 0.189 0.000 1.053) 1.069 31.225 ( 0.532 0.000 0.073) 0.537 31.238 ( 0.123 0.000 0.698) 0.709 50.628 ( 0.675 0.000 -0.945) 1.161 51.496 ( -5.146 0.000 -10.973) 12.120 51.837 ( 9.857 0.000 4.165) 10.701 52.134 ( 15.774 0.000 -9.513) 18.420 ======================= Grid point 67 (24/77) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 13.331 0.000 1.871) 13.462 0.754 ( 9.331 0.000 7.395) 11.906 1.056 ( -11.964 0.000 -1.503) 12.058 1.059 ( 3.829 0.000 -0.700) 3.893 1.154 ( -9.511 0.000 2.192) 9.761 1.158 ( 10.158 0.000 -8.658) 13.347 1.291 ( -1.337 0.000 -5.130) 5.301 1.317 ( 0.093 0.000 -5.350) 5.350 1.408 ( -0.491 0.000 -0.598) 0.774 1.489 ( 14.874 0.000 6.222) 16.123 1.621 ( 0.605 0.000 -1.909) 2.002 1.690 ( -5.352 0.000 6.523) 8.437 1.780 ( 1.369 0.000 3.365) 3.633 1.796 ( -0.726 0.000 3.633) 3.705 1.850 ( 1.848 0.000 -4.050) 4.452 1.938 ( 0.958 0.000 2.481) 2.659 2.005 ( -5.676 0.000 -5.090) 7.624 2.125 ( -5.812 0.000 -3.480) 6.774 2.150 ( 2.756 0.000 -0.016) 2.756 2.298 ( 2.675 0.000 4.331) 5.090 2.353 ( 7.719 0.000 0.752) 7.755 2.385 ( -0.567 0.000 0.657) 0.868 2.557 ( -2.406 0.000 -0.219) 2.416 2.606 ( -0.229 0.000 -0.325) 0.398 2.634 ( -7.290 0.000 -1.939) 7.544 2.661 ( 0.462 0.000 0.014) 0.463 2.837 ( -1.901 0.000 -6.115) 6.404 2.966 ( 3.913 0.000 -2.733) 4.773 2.967 ( 5.501 0.000 2.336) 5.977 3.248 ( 0.068 0.000 0.008) 0.068 3.680 ( -10.945 0.000 -0.278) 10.948 4.013 ( -0.893 0.000 1.121) 1.433 4.337 ( 3.282 0.000 3.545) 4.831 4.592 ( -2.628 0.000 -1.809) 3.191 4.718 ( 1.379 0.000 2.003) 2.432 5.317 ( -0.436 0.000 -0.399) 0.591 6.087 ( 1.308 0.000 -0.418) 1.373 6.894 ( 5.212 0.000 -0.891) 5.288 7.326 ( 1.436 0.000 -6.025) 6.194 7.593 ( -8.370 0.000 -10.969) 13.798 8.317 ( -0.755 0.000 0.611) 0.971 8.451 ( 0.308 0.000 0.034) 0.310 8.515 ( -0.111 0.000 -0.223) 0.249 8.559 ( 0.334 0.000 0.260) 0.423 8.648 ( 0.262 0.000 -0.071) 0.271 8.971 ( 7.201 0.000 9.614) 12.012 9.436 ( -0.221 0.000 -0.068) 0.231 9.452 ( 0.025 0.000 0.190) 0.192 9.471 ( -0.254 0.000 -0.131) 0.286 9.656 ( -0.155 0.000 0.009) 0.155 9.698 ( 10.061 0.000 10.804) 14.763 9.921 ( -8.896 0.000 3.764) 9.659 9.981 ( -7.811 0.000 -0.316) 7.818 10.358 ( 1.124 0.000 -5.316) 5.433 10.652 ( -2.149 0.000 -2.718) 3.465 11.080 ( -6.180 0.000 0.968) 6.255 17.177 ( -0.164 0.000 -0.487) 0.513 17.260 ( -0.003 0.000 0.012) 0.013 17.264 ( -0.057 0.000 -0.013) 0.059 17.332 ( 0.443 0.000 1.729) 1.785 17.489 ( 0.026 0.000 0.001) 0.026 17.538 ( -0.063 0.000 -0.001) 0.063 17.912 ( -1.398 0.000 -0.271) 1.424 18.000 ( -0.470 0.000 0.625) 0.782 30.819 ( 0.034 0.000 -0.578) 0.579 30.903 ( 0.169 0.000 1.337) 1.348 31.226 ( -0.248 0.000 0.515) 0.572 31.240 ( 0.055 0.000 1.014) 1.015 50.639 ( 0.280 0.000 -0.665) 0.721 51.419 ( -4.004 0.000 -11.588) 12.260 51.991 ( 6.203 0.000 9.925) 11.704 52.306 ( 3.857 0.000 -6.750) 7.774 ======================= Grid point 68 (25/77) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -14.647 0.000 0.033) 14.647 0.832 ( -15.964 0.000 5.952) 17.038 0.900 ( -0.674 0.000 -4.807) 4.854 1.010 ( 7.661 0.000 3.518) 8.430 1.187 ( 8.551 0.000 1.198) 8.634 1.232 ( -4.944 0.000 -8.288) 9.651 1.361 ( -13.433 0.000 2.103) 13.597 1.363 ( 0.066 0.000 -3.093) 3.093 1.395 ( -1.227 0.000 -2.125) 2.454 1.431 ( 7.551 0.000 -4.178) 8.629 1.562 ( -5.627 0.000 3.116) 6.432 1.611 ( -2.471 0.000 7.679) 8.066 1.747 ( -4.367 0.000 1.819) 4.730 1.800 ( -3.671 0.000 -2.128) 4.243 1.840 ( 1.941 0.000 1.011) 2.188 1.876 ( 0.895 0.000 -2.649) 2.796 2.024 ( 2.415 0.000 -1.047) 2.632 2.149 ( -2.838 0.000 -0.010) 2.838 2.212 ( 1.349 0.000 2.633) 2.958 2.304 ( 5.062 0.000 1.065) 5.172 2.390 ( 1.050 0.000 0.668) 1.245 2.499 ( 1.269 0.000 -1.160) 1.719 2.572 ( 1.183 0.000 1.796) 2.151 2.602 ( 10.572 0.000 -3.361) 11.094 2.602 ( -0.079 0.000 -0.343) 0.352 2.661 ( -0.501 0.000 0.015) 0.501 2.811 ( -0.378 0.000 -6.408) 6.419 2.973 ( -0.530 0.000 0.255) 0.588 3.073 ( -0.998 0.000 -0.541) 1.135 3.248 ( -0.049 0.000 0.008) 0.049 3.533 ( 1.230 0.000 0.044) 1.230 3.982 ( -2.457 0.000 1.123) 2.702 4.394 ( 1.478 0.000 2.834) 3.196 4.528 ( -2.509 0.000 -0.065) 2.510 4.828 ( 8.132 0.000 0.556) 8.151 5.310 ( -0.382 0.000 -0.102) 0.396 6.097 ( -0.450 0.000 -0.447) 0.634 6.930 ( -0.216 0.000 0.017) 0.217 7.291 ( -5.254 0.000 -12.370) 13.440 7.448 ( -5.836 0.000 -3.750) 6.937 8.314 ( 0.369 0.000 0.142) 0.395 8.452 ( -0.225 0.000 0.037) 0.228 8.511 ( -0.285 0.000 -0.189) 0.342 8.564 ( 0.104 0.000 0.227) 0.250 8.647 ( -0.387 0.000 -0.075) 0.394 9.107 ( 4.997 0.000 8.210) 9.611 9.435 ( 0.125 0.000 -0.056) 0.137 9.454 ( 0.161 0.000 0.205) 0.261 9.469 ( 0.159 0.000 -0.158) 0.225 9.656 ( 0.158 0.000 0.009) 0.159 9.685 ( -7.719 0.000 15.798) 17.583 9.818 ( -4.309 0.000 -5.643) 7.100 9.974 ( 6.967 0.000 3.884) 7.976 10.416 ( 3.512 0.000 -3.798) 5.173 10.612 ( -0.885 0.000 -3.473) 3.584 11.073 ( 5.275 0.000 1.077) 5.384 17.183 ( 0.702 0.000 -0.568) 0.903 17.260 ( 0.030 0.000 0.014) 0.033 17.264 ( 0.029 0.000 -0.015) 0.032 17.346 ( 1.150 0.000 1.716) 2.065 17.489 ( -0.018 0.000 0.001) 0.018 17.538 ( 0.057 0.000 -0.001) 0.057 17.891 ( -0.927 0.000 -0.035) 0.928 17.998 ( 0.073 0.000 0.538) 0.543 30.820 ( 0.076 0.000 -0.587) 0.591 30.906 ( 0.030 0.000 1.233) 1.233 31.223 ( -0.095 0.000 0.825) 0.830 31.240 ( -0.052 0.000 0.849) 0.850 50.634 ( -0.707 0.000 -0.649) 0.959 51.296 ( -8.325 0.000 -9.095) 12.330 52.050 ( -1.260 0.000 7.754) 7.855 52.336 ( -0.184 0.000 -6.898) 6.900 ======================= Grid point 69 (26/77) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( -16.595 0.000 5.700) 17.546 0.502 ( -16.274 0.000 9.232) 18.711 0.847 ( -22.158 0.000 17.683) 28.349 0.858 ( -2.209 0.000 -9.504) 9.758 1.082 ( -8.641 0.000 -5.573) 10.282 1.188 ( 4.656 0.000 4.607) 6.550 1.299 ( -2.131 0.000 4.730) 5.188 1.372 ( 5.663 0.000 -2.312) 6.117 1.446 ( -5.092 0.000 -1.924) 5.443 1.510 ( 0.658 0.000 -0.530) 0.845 1.595 ( 2.762 0.000 2.392) 3.654 1.627 ( 8.225 0.000 -1.529) 8.366 1.691 ( 1.459 0.000 0.364) 1.504 1.707 ( -1.839 0.000 -7.587) 7.807 1.856 ( 0.335 0.000 -2.452) 2.475 1.877 ( -0.976 0.000 -0.399) 1.054 2.006 ( -2.438 0.000 0.386) 2.468 2.059 ( -5.603 0.000 -0.049) 5.604 2.303 ( 3.369 0.000 2.162) 4.003 2.325 ( 0.743 0.000 3.859) 3.930 2.412 ( 0.781 0.000 -0.001) 0.781 2.532 ( -2.408 0.000 -1.237) 2.707 2.606 ( 0.506 0.000 -0.007) 0.506 2.644 ( -1.108 0.000 0.044) 1.109 2.655 ( 8.412 0.000 2.746) 8.849 2.756 ( 1.451 0.000 -1.384) 2.005 2.802 ( 0.245 0.000 -10.187) 10.190 2.904 ( -5.198 0.000 0.735) 5.249 3.057 ( 2.980 0.000 -10.735) 11.141 3.246 ( -0.098 0.000 -0.010) 0.099 3.696 ( 10.273 0.000 10.477) 14.673 3.930 ( -2.147 0.000 2.098) 3.002 4.386 ( -1.661 0.000 -0.154) 1.668 4.511 ( 0.239 0.000 3.790) 3.798 4.973 ( 5.087 0.000 -5.964) 7.839 5.300 ( -0.500 0.000 0.231) 0.551 6.076 ( -1.191 0.000 -0.554) 1.313 6.909 ( -6.226 0.000 -12.553) 14.012 7.171 ( 0.355 0.000 5.716) 5.727 7.339 ( -5.608 0.000 0.019) 5.608 8.327 ( 0.769 0.000 0.602) 0.977 8.444 ( -0.443 0.000 -0.043) 0.445 8.506 ( -0.100 0.000 0.141) 0.174 8.562 ( -0.223 0.000 -0.137) 0.262 8.637 ( -0.502 0.000 0.039) 0.503 9.126 ( -2.745 0.000 -1.453) 3.106 9.439 ( 0.286 0.000 -0.001) 0.286 9.457 ( 0.049 0.000 0.027) 0.056 9.476 ( 0.378 0.000 -0.030) 0.379 9.493 ( -13.001 0.000 -0.873) 13.031 9.661 ( 0.250 0.000 0.004) 0.250 9.948 ( 20.581 0.000 19.578) 28.405 10.078 ( 3.847 0.000 1.479) 4.122 10.437 ( -0.270 0.000 3.049) 3.061 10.676 ( 5.761 0.000 -3.382) 6.680 11.213 ( 7.240 0.000 1.237) 7.345 17.202 ( 1.119 0.000 -0.505) 1.228 17.261 ( 0.022 0.000 -0.013) 0.025 17.265 ( 0.075 0.000 0.014) 0.077 17.387 ( 2.834 0.000 1.312) 3.123 17.488 ( -0.034 0.000 -0.006) 0.035 17.540 ( 0.096 0.000 0.004) 0.096 17.877 ( 0.188 0.000 1.590) 1.601 17.996 ( -0.455 0.000 0.735) 0.865 30.821 ( 0.051 0.000 -0.556) 0.558 30.901 ( -0.644 0.000 0.725) 0.970 31.221 ( -0.213 0.000 0.494) 0.538 31.240 ( -0.052 0.000 0.640) 0.642 50.620 ( -0.390 0.000 -0.809) 0.898 51.113 ( -8.362 0.000 -1.202) 8.448 51.954 ( -7.997 0.000 1.934) 8.228 52.258 ( -9.421 0.000 -13.125) 16.156 ======================= Grid point 70 (27/77) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 4.528 16.693 7.805) 18.976 0.551 ( 1.459 12.336 15.284) 19.695 0.950 ( 0.503 27.064 11.928) 29.580 0.993 ( -4.646 7.702 -4.367) 9.999 1.059 ( 3.580 14.507 -8.166) 17.028 1.210 ( 1.092 0.496 2.393) 2.677 1.382 ( -0.219 3.581 2.163) 4.189 1.398 ( -2.722 9.067 3.061) 9.949 1.474 ( 2.427 3.147 -0.632) 4.024 1.572 ( -0.362 5.729 -0.937) 5.816 1.683 ( 1.561 3.232 -4.528) 5.778 1.711 ( -1.716 4.817 -2.740) 5.802 1.753 ( 6.503 -0.746 -2.016) 6.849 1.811 ( -5.300 -0.150 -4.469) 6.935 1.850 ( 0.708 1.573 -4.563) 4.878 1.936 ( -0.086 7.869 -4.041) 8.846 2.112 ( -0.709 9.393 1.384) 9.521 2.172 ( 2.006 14.722 0.513) 14.867 2.280 ( 0.308 -1.352 4.329) 4.546 2.311 ( -0.084 1.960 2.805) 3.423 2.514 ( 0.492 1.432 -1.954) 2.472 2.577 ( -3.856 6.417 -0.567) 7.507 2.625 ( -2.540 3.784 -2.584) 5.239 2.713 ( 0.667 2.369 -0.219) 2.470 2.751 ( 0.259 0.465 2.514) 2.570 2.801 ( -0.065 10.891 0.054) 10.892 2.834 ( -0.646 17.408 -0.188) 17.421 2.869 ( -0.165 2.110 0.784) 2.257 3.020 ( -0.743 -3.501 -9.487) 10.140 3.432 ( -0.332 16.435 -0.429) 16.444 3.781 ( 2.653 -3.943 9.529) 10.648 3.939 ( 1.673 0.016 4.945) 5.220 4.350 ( -1.517 -0.547 0.613) 1.725 4.491 ( 2.052 -3.030 3.993) 5.417 4.918 ( -4.710 -4.719 -10.260) 12.236 5.267 ( 1.625 -3.672 0.673) 4.072 6.047 ( -0.488 -1.228 -0.471) 1.403 6.557 ( -3.038 -5.120 -0.615) 5.986 7.181 ( -0.191 -7.521 2.857) 8.048 7.223 ( 8.349 -12.396 7.624) 16.778 8.160 ( -0.910 -8.461 -2.323) 8.822 8.536 ( 0.495 1.675 0.688) 1.877 8.553 ( 0.051 -1.389 0.614) 1.520 8.621 ( -1.214 5.196 -0.517) 5.361 8.666 ( -0.890 -0.321 -6.991) 7.055 9.213 ( 1.864 2.612 2.699) 4.193 9.265 ( -4.768 2.878 -0.273) 5.576 9.437 ( 0.413 -1.691 0.694) 1.873 9.613 ( -0.786 11.937 2.032) 12.134 9.626 ( -2.246 11.348 1.208) 11.631 9.731 ( 4.269 12.591 -2.525) 13.533 10.107 ( -0.854 2.868 -1.363) 3.288 10.407 ( -4.127 2.259 0.992) 4.808 10.569 ( 8.023 -0.255 -5.992) 10.017 10.710 ( 0.045 -3.114 -1.792) 3.593 11.252 ( 1.607 -6.778 1.741) 7.180 17.195 ( -0.331 -1.159 -0.471) 1.294 17.263 ( 0.033 -0.601 0.561) 0.823 17.300 ( 0.450 0.714 1.351) 1.593 17.344 ( -1.316 2.202 -0.959) 2.739 17.552 ( 0.001 1.031 0.019) 1.031 17.615 ( -2.463 6.162 -5.156) 8.404 17.934 ( 4.302 -2.629 2.090) 5.457 17.973 ( -0.216 -0.919 0.147) 0.956 30.817 ( -0.036 -0.337 -0.512) 0.615 30.884 ( 0.323 -0.732 0.399) 0.894 31.207 ( -0.246 -0.609 -0.247) 0.702 31.227 ( -0.195 -0.931 0.485) 1.068 50.580 ( 0.145 -3.698 -0.903) 3.809 51.101 ( 16.704 -12.134 8.470) 22.316 51.581 ( -8.461 -12.109 -0.554) 14.782 51.797 ( -3.689 -12.536 4.987) 13.987 ======================= Grid point 71 (28/77) ======================= q-point: ( 0.20 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 8.069 11.774 9.385) 17.083 0.684 ( 9.903 9.201 14.167) 19.581 0.979 ( 4.104 5.819 -7.691) 10.481 1.131 ( 8.690 13.034 -9.736) 18.444 1.176 ( 9.133 13.980 4.948) 17.416 1.224 ( -2.095 0.788 1.234) 2.556 1.363 ( -1.322 4.010 2.089) 4.711 1.390 ( 2.024 10.314 4.648) 11.492 1.507 ( -1.535 6.508 -0.199) 6.689 1.576 ( -7.206 7.673 0.770) 10.555 1.583 ( 1.734 2.659 -3.614) 4.810 1.689 ( 1.803 1.486 -0.086) 2.338 1.802 ( 2.677 -0.325 -6.205) 6.766 1.835 ( 1.121 2.699 0.221) 2.930 1.860 ( 1.859 1.244 -6.404) 6.784 1.939 ( 0.252 7.876 -2.497) 8.266 2.103 ( -3.485 9.165 1.250) 9.885 2.139 ( 2.455 6.817 1.819) 7.470 2.261 ( 0.989 4.015 2.744) 4.963 2.355 ( -0.523 2.390 2.917) 3.807 2.473 ( -9.432 3.478 1.942) 10.239 2.489 ( -1.067 4.368 -0.070) 4.497 2.612 ( -0.322 8.116 -1.260) 8.219 2.709 ( -3.351 2.642 -1.171) 4.425 2.784 ( 2.699 2.956 -0.811) 4.084 2.816 ( 1.802 16.060 0.532) 16.169 2.854 ( 2.074 10.302 -1.475) 10.611 2.872 ( 2.112 0.796 -0.382) 2.290 2.973 ( -2.584 0.803 -8.963) 9.362 3.440 ( 0.784 16.773 -0.677) 16.805 3.784 ( -2.884 -3.112 5.910) 7.275 3.983 ( 1.698 -2.372 4.968) 5.761 4.319 ( -1.123 0.274 1.449) 1.854 4.539 ( 2.424 -3.152 3.323) 5.182 4.783 ( -7.163 -2.592 -7.587) 10.751 5.285 ( 0.015 -3.671 -0.459) 3.699 6.049 ( 0.903 -1.028 -0.490) 1.453 6.665 ( 10.411 -5.122 -1.363) 11.683 7.202 ( 2.369 -6.877 0.414) 7.285 7.381 ( 4.700 -19.859 -0.089) 20.408 8.152 ( 0.298 -7.784 -1.666) 7.966 8.547 ( 0.324 1.691 0.192) 1.732 8.565 ( 0.847 0.209 0.800) 1.184 8.600 ( -0.267 5.829 -1.219) 5.962 8.704 ( 4.422 -2.737 -3.223) 6.118 9.116 ( -6.942 18.434 -0.709) 19.710 9.298 ( 3.751 -6.064 5.294) 8.881 9.445 ( 0.466 -2.137 0.382) 2.220 9.533 ( -4.230 0.032 2.003) 4.680 9.634 ( -0.022 15.079 0.351) 15.083 9.807 ( 3.350 14.444 2.649) 15.063 10.076 ( -2.833 1.449 -1.024) 3.342 10.282 ( -7.859 8.332 -0.609) 11.470 10.456 ( -10.275 1.538 -0.153) 10.391 10.682 ( -2.306 -2.470 -1.698) 3.782 11.183 ( -7.427 -5.796 0.863) 9.461 17.181 ( -0.733 -0.700 -0.424) 1.099 17.269 ( 0.504 0.188 0.243) 0.591 17.303 ( -0.325 0.213 1.178) 1.241 17.321 ( -0.569 3.144 -0.147) 3.198 17.549 ( -0.547 1.831 -0.110) 1.914 17.555 ( -1.915 4.267 -0.918) 4.767 17.933 ( -1.687 -1.378 -0.398) 2.214 17.992 ( 0.057 -1.965 0.912) 2.167 30.816 ( -0.081 -0.342 -0.486) 0.600 30.888 ( -0.037 -1.019 0.828) 1.313 31.210 ( 0.428 -1.264 0.239) 1.355 31.224 ( -0.145 -1.034 0.589) 1.199 50.589 ( 0.698 -3.765 -0.822) 3.917 51.307 ( 0.654 -16.488 -5.549) 17.409 51.711 ( 11.442 -12.138 2.174) 16.822 51.876 ( 13.290 -17.267 1.709) 21.856 ======================= Grid point 72 (29/77) ======================= q-point: ( 0.40 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 8.945 5.860 7.574) 13.104 0.914 ( 12.667 7.766 7.378) 16.590 1.041 ( -11.990 0.955 -0.708) 12.048 1.115 ( 7.185 3.869 -10.276) 13.122 1.155 ( -9.043 3.811 3.510) 10.422 1.265 ( 1.428 7.052 -7.077) 10.092 1.351 ( 0.956 6.836 -1.005) 6.975 1.434 ( 1.076 9.920 -1.215) 10.052 1.487 ( -0.959 7.378 -1.662) 7.624 1.546 ( 4.784 5.215 1.166) 7.172 1.653 ( 1.203 3.455 -1.647) 4.012 1.786 ( 3.189 0.873 1.930) 3.828 1.792 ( -1.024 3.692 2.125) 4.381 1.807 ( -0.721 5.227 3.818) 6.513 1.921 ( 2.469 3.544 -2.911) 5.209 1.988 ( 4.424 4.056 -6.932) 9.169 2.028 ( -5.351 8.253 4.113) 10.662 2.214 ( -7.995 8.910 -2.755) 12.284 2.248 ( 8.327 4.848 0.457) 9.646 2.335 ( -3.532 2.738 5.975) 7.461 2.367 ( 4.752 6.660 0.334) 8.188 2.478 ( -0.834 3.219 2.045) 3.904 2.547 ( -4.344 2.089 -0.799) 4.886 2.659 ( -0.751 5.888 -0.779) 5.986 2.791 ( -0.290 9.436 -0.588) 9.458 2.821 ( -0.687 14.131 0.503) 14.157 2.846 ( -1.632 6.031 -6.210) 8.809 2.946 ( 1.400 -0.663 0.138) 1.555 3.013 ( 7.023 5.946 -1.480) 9.321 3.448 ( -0.347 16.290 0.003) 16.294 3.655 ( -9.253 -1.646 -1.501) 9.517 4.001 ( 0.229 -1.028 2.768) 2.962 4.339 ( 2.711 0.544 2.482) 3.716 4.554 ( -2.213 -3.270 -1.930) 4.394 4.704 ( 1.092 -0.998 1.483) 2.094 5.276 ( -0.695 -3.747 -0.857) 3.906 6.073 ( 1.130 -1.377 -0.398) 1.825 6.830 ( 4.953 -6.201 -1.207) 8.027 7.242 ( 0.821 -7.399 -3.531) 8.239 7.396 ( -1.953 -14.907 -4.256) 15.625 8.166 ( 0.918 -7.479 -0.671) 7.564 8.546 ( -0.344 1.680 -0.609) 1.820 8.575 ( 0.183 1.148 0.265) 1.192 8.605 ( 0.478 8.044 -0.084) 8.058 8.826 ( 7.330 1.041 -0.410) 7.415 9.010 ( -3.303 13.956 5.235) 15.268 9.341 ( -1.132 -7.398 -0.590) 7.507 9.459 ( 0.841 -1.914 0.045) 2.091 9.466 ( -1.816 -9.556 0.737) 9.755 9.614 ( -1.745 14.002 3.389) 14.512 9.843 ( -0.349 8.114 11.380) 13.981 10.027 ( -0.254 10.531 -3.777) 11.191 10.152 ( -4.578 12.599 0.134) 13.405 10.355 ( -0.609 -0.045 -5.739) 5.771 10.646 ( -1.008 -0.030 -1.624) 1.911 11.036 ( -5.739 -4.193 0.948) 7.170 17.172 ( -0.124 -0.473 -0.504) 0.702 17.278 ( 0.247 1.478 -0.024) 1.498 17.298 ( -0.092 2.815 -0.019) 2.817 17.314 ( -0.108 -1.184 1.315) 1.773 17.527 ( -0.517 3.493 -0.186) 3.536 17.548 ( -0.079 1.000 -0.000) 1.003 17.903 ( -1.206 -0.823 -0.171) 1.470 17.987 ( -0.248 -1.205 0.549) 1.347 30.815 ( 0.029 -0.367 -0.478) 0.604 30.887 ( -0.049 -1.400 1.110) 1.787 31.215 ( -0.056 -1.096 0.534) 1.220 31.222 ( 0.008 -1.486 0.790) 1.683 50.600 ( 0.317 -3.712 -0.613) 3.776 51.286 ( -2.455 -12.119 -8.514) 15.013 51.859 ( 5.279 -12.490 7.484) 15.488 52.094 ( 6.006 -18.800 -3.462) 20.038 ======================= Grid point 73 (30/77) ======================= q-point: (-0.40 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -14.718 4.215 0.098) 15.310 0.856 ( -10.345 3.698 8.503) 13.893 1.014 ( 3.296 3.666 4.592) 6.738 1.105 ( 1.409 12.439 -3.558) 13.014 1.242 ( 7.752 4.028 -0.371) 8.744 1.270 ( -1.856 3.733 -6.713) 7.902 1.369 ( 3.999 3.334 -5.722) 7.736 1.473 ( -0.709 7.544 -0.110) 7.578 1.508 ( -7.494 9.091 1.361) 11.860 1.550 ( 0.855 7.045 -3.268) 7.813 1.586 ( -0.397 6.362 1.143) 6.476 1.707 ( -6.501 7.067 3.178) 10.115 1.778 ( -4.499 5.179 2.207) 7.206 1.828 ( -2.890 4.053 -0.728) 5.031 1.848 ( -0.278 1.375 -0.043) 1.403 1.968 ( 1.502 5.999 -3.620) 7.166 2.085 ( -2.605 6.359 0.187) 6.874 2.219 ( 4.230 3.221 -0.891) 5.391 2.233 ( 0.709 4.332 0.972) 4.496 2.381 ( 1.883 9.775 3.548) 10.568 2.430 ( -2.147 0.275 3.508) 4.122 2.485 ( 3.891 1.745 -0.624) 4.310 2.564 ( 7.631 -0.076 -0.468) 7.645 2.673 ( 1.499 8.914 -0.932) 9.087 2.778 ( -0.892 10.095 -3.265) 10.647 2.809 ( 0.121 13.277 -1.790) 13.398 2.839 ( 0.471 6.428 -1.342) 6.583 2.955 ( -0.457 -0.297 -0.389) 0.669 3.086 ( -2.567 2.399 -1.434) 3.795 3.423 ( 0.175 10.330 1.206) 10.401 3.552 ( 0.899 6.267 -1.810) 6.585 3.989 ( -1.763 0.991 1.999) 2.844 4.389 ( 1.645 -0.298 2.945) 3.387 4.487 ( -3.235 -3.289 -1.420) 4.827 4.801 ( 7.167 -2.324 0.677) 7.564 5.261 ( -0.765 -4.171 -0.788) 4.313 6.080 ( -0.411 -1.518 -0.410) 1.625 6.848 ( -2.698 -7.555 -1.162) 8.106 7.207 ( -4.117 -6.577 -5.146) 9.310 7.336 ( -3.857 -10.221 -2.290) 11.162 8.179 ( 0.379 -7.767 -0.693) 7.807 8.537 ( -0.458 2.067 -0.532) 2.183 8.573 ( -0.409 0.936 0.261) 1.054 8.615 ( 0.510 7.435 -0.035) 7.453 8.878 ( -3.565 16.767 -5.927) 18.138 9.059 ( 7.245 -6.197 11.738) 15.122 9.294 ( 0.285 -7.332 -1.433) 7.476 9.439 ( -2.144 -6.616 1.162) 7.052 9.470 ( 0.454 -0.851 0.270) 1.002 9.608 ( 1.270 12.025 3.281) 12.529 9.814 ( -3.098 7.228 7.778) 11.060 10.045 ( 2.117 14.645 -4.654) 15.512 10.119 ( 1.093 12.413 3.199) 12.865 10.397 ( 4.032 -1.690 -5.058) 6.685 10.618 ( -1.346 1.172 -1.975) 2.662 11.028 ( 4.822 -4.298 1.066) 6.547 17.176 ( 0.527 -0.593 -0.552) 0.966 17.278 ( -0.275 1.390 -0.016) 1.417 17.292 ( -0.321 1.929 0.279) 1.975 17.328 ( 1.270 -0.595 1.004) 1.725 17.532 ( 1.217 3.770 -0.220) 3.968 17.548 ( 0.067 0.996 0.001) 0.998 17.884 ( -0.817 -0.585 0.019) 1.005 17.986 ( 0.063 -1.102 0.470) 1.200 30.816 ( 0.091 -0.365 -0.509) 0.633 30.887 ( -0.071 -1.625 1.092) 1.959 31.213 ( -0.077 -0.908 0.715) 1.158 31.224 ( 0.180 -1.406 0.671) 1.568 50.597 ( -0.657 -3.636 -0.600) 3.743 51.191 ( -6.900 -9.673 -6.938) 13.759 51.905 ( -1.406 -13.732 6.138) 15.107 52.118 ( -3.122 -19.182 -3.591) 19.763 ======================= Grid point 74 (31/77) ======================= q-point: (-0.20 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -8.268 12.506 6.527) 16.352 0.635 ( -9.652 9.283 13.096) 18.731 1.042 ( -1.276 13.415 -8.387) 15.872 1.103 ( -8.535 11.874 -4.297) 15.242 1.166 ( 1.126 1.451 4.704) 5.050 1.180 ( -13.762 16.783 6.749) 22.729 1.401 ( -0.056 7.232 2.837) 7.768 1.436 ( 0.029 4.410 -2.268) 4.959 1.485 ( -2.147 4.798 -2.455) 5.802 1.534 ( 5.516 4.714 -2.667) 7.730 1.634 ( 0.214 0.302 2.860) 2.884 1.648 ( 1.504 3.816 -1.048) 4.233 1.744 ( -3.096 5.307 -2.163) 6.514 1.804 ( 5.918 9.162 -4.022) 11.625 1.851 ( 0.143 -0.015 -2.647) 2.651 1.962 ( -2.072 5.626 -5.029) 7.826 2.045 ( 1.241 6.392 3.197) 7.254 2.197 ( -3.707 10.028 -0.132) 10.692 2.306 ( 1.034 0.821 3.090) 3.360 2.348 ( -2.745 3.061 4.112) 5.816 2.449 ( 3.449 4.418 1.067) 5.706 2.592 ( 5.868 -2.579 0.630) 6.441 2.669 ( -2.663 10.105 -2.533) 10.753 2.693 ( 2.664 3.562 -0.623) 4.492 2.768 ( -0.298 3.802 -3.698) 5.312 2.812 ( -0.303 10.508 -1.528) 10.623 2.839 ( -0.293 11.101 0.698) 11.127 2.908 ( -4.277 2.732 0.718) 5.126 3.014 ( -0.009 -2.646 -10.323) 10.657 3.444 ( 0.001 15.579 -0.432) 15.585 3.664 ( 8.082 -2.209 9.171) 12.422 3.945 ( -2.115 1.912 2.139) 3.564 4.383 ( -1.879 -0.018 -0.633) 1.983 4.462 ( 0.656 -3.856 3.709) 5.390 4.927 ( 4.223 -4.417 -5.536) 8.245 5.249 ( -0.160 -4.107 0.187) 4.114 6.062 ( -1.088 -1.294 -0.518) 1.768 6.731 ( -9.433 -11.071 -3.700) 15.008 7.127 ( -1.512 -4.088 3.130) 5.366 7.248 ( -4.622 -8.102 0.909) 9.372 8.177 ( -0.551 -8.448 -1.457) 8.590 8.531 ( -0.029 2.001 0.150) 2.007 8.561 ( -0.699 0.031 0.399) 0.805 8.624 ( 0.370 6.625 -0.053) 6.635 8.757 ( -6.838 2.488 -7.738) 10.622 9.156 ( 2.946 -0.247 6.711) 7.333 9.353 ( -2.209 -1.313 -3.977) 4.735 9.416 ( 2.213 -3.271 3.941) 5.579 9.528 ( 6.883 5.120 2.768) 9.014 9.644 ( 2.223 14.498 0.429) 14.674 9.731 ( -4.847 9.699 0.470) 10.852 10.112 ( 1.344 6.193 -2.082) 6.670 10.230 ( 15.165 13.269 4.364) 20.618 10.442 ( 0.265 1.113 0.232) 1.168 10.653 ( 4.439 -1.628 -2.562) 5.378 11.158 ( 6.780 -5.261 1.296) 8.679 17.189 ( 0.711 -0.956 -0.610) 1.338 17.268 ( -0.526 0.029 0.302) 0.607 17.292 ( 0.222 1.627 0.646) 1.765 17.351 ( 0.690 0.117 0.166) 0.719 17.550 ( 0.107 1.008 0.009) 1.014 17.585 ( 4.143 5.687 -2.055) 7.330 17.873 ( 0.204 -0.369 1.450) 1.510 17.984 ( -0.406 -1.088 0.588) 1.302 30.817 ( 0.046 -0.340 -0.522) 0.625 30.884 ( -0.232 -1.306 0.812) 1.555 31.212 ( -0.122 -0.876 0.301) 0.934 31.228 ( 0.115 -1.032 0.566) 1.183 50.583 ( -0.461 -3.599 -0.737) 3.703 51.040 ( -6.678 -6.824 -0.338) 9.554 51.804 ( -9.047 -14.880 0.339) 17.418 51.968 ( -11.457 -20.061 -0.339) 23.104 ======================= Grid point 75 (32/77) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.520 13.990 11.282) 17.980 0.854 ( 1.611 20.065 4.737) 20.679 1.177 ( -3.387 11.091 -3.168) 12.022 1.259 ( 2.576 4.739 2.054) 5.771 1.304 ( 0.562 11.751 -8.423) 14.469 1.439 ( -1.007 7.385 -3.455) 8.215 1.514 ( -1.358 13.904 1.856) 14.093 1.555 ( 0.039 10.273 3.595) 10.884 1.630 ( 2.143 8.653 2.032) 9.143 1.707 ( -0.574 5.675 0.460) 5.722 1.742 ( 3.609 4.925 -2.517) 6.604 1.795 ( -2.923 4.195 -4.370) 6.726 1.808 ( -1.160 5.284 -0.356) 5.422 1.855 ( 1.830 1.912 -5.470) 6.077 1.922 ( -2.669 9.548 -1.858) 10.087 2.125 ( 0.403 7.756 -3.780) 8.637 2.278 ( -0.358 8.704 2.378) 9.030 2.311 ( -0.363 3.349 2.085) 3.962 2.363 ( -0.742 2.877 1.784) 3.466 2.470 ( 1.791 12.556 2.197) 12.872 2.586 ( -0.321 4.079 0.021) 4.092 2.630 ( -2.361 4.486 2.395) 5.607 2.702 ( 4.554 2.478 -0.013) 5.184 2.777 ( -1.952 2.096 0.076) 2.865 2.870 ( -2.595 8.370 -3.939) 9.608 2.953 ( -0.076 8.501 -1.503) 8.634 2.982 ( 0.043 5.511 -5.622) 7.873 3.115 ( 3.212 15.504 0.308) 15.836 3.312 ( -0.052 26.596 0.089) 26.597 3.669 ( 3.331 -6.400 11.345) 13.444 3.814 ( 0.071 19.443 -0.418) 19.448 3.968 ( -3.386 2.537 -0.645) 4.280 4.365 ( -0.804 2.494 -0.571) 2.681 4.451 ( 2.088 1.800 2.858) 3.971 4.805 ( -2.841 -5.485 -7.118) 9.425 5.180 ( 1.190 -4.491 0.466) 4.669 6.022 ( -0.246 -1.036 -0.423) 1.146 6.451 ( -0.308 -5.379 -0.663) 5.429 7.014 ( 0.196 -8.248 2.024) 8.495 7.030 ( 1.296 -8.789 2.342) 9.187 8.030 ( -0.149 -4.752 -1.721) 5.056 8.446 ( -0.170 -8.056 0.489) 8.072 8.562 ( -0.335 -0.089 -1.253) 1.301 8.636 ( -2.563 -0.856 -5.017) 5.698 8.717 ( 0.768 3.495 1.025) 3.723 9.142 ( 2.604 -5.206 7.387) 9.405 9.275 ( -0.589 -2.290 -0.898) 2.529 9.431 ( 0.000 0.168 0.057) 0.177 9.827 ( -5.358 8.259 -0.676) 9.868 9.916 ( 4.228 15.096 -0.443) 15.683 10.056 ( 3.610 17.387 4.059) 18.216 10.178 ( -5.406 2.593 4.098) 7.262 10.424 ( 2.771 2.181 -3.999) 5.331 10.584 ( 0.584 0.275 -6.650) 6.681 10.656 ( -0.469 -0.326 -0.891) 1.058 11.089 ( 0.481 -8.914 1.624) 9.074 17.173 ( -0.117 -1.040 -0.432) 1.132 17.234 ( 0.047 -1.647 0.611) 1.757 17.334 ( -0.019 2.521 0.184) 2.528 17.405 ( -0.082 3.210 -0.188) 3.216 17.578 ( -0.006 1.549 0.011) 1.549 17.698 ( -1.377 2.617 -3.378) 4.489 17.892 ( 1.929 -1.569 2.050) 3.223 17.948 ( -0.248 -1.465 0.054) 1.487 30.811 ( -0.025 -0.253 -0.394) 0.468 30.867 ( 0.217 -0.887 0.249) 0.946 31.193 ( -0.116 -0.702 -0.198) 0.738 31.205 ( -0.211 -1.073 0.319) 1.139 50.481 ( 0.077 -5.871 -0.615) 5.903 50.872 ( 4.629 -10.699 4.346) 12.441 51.310 ( -1.878 -14.999 0.531) 15.125 51.517 ( -1.799 -15.561 0.992) 15.696 ======================= Grid point 76 (33/77) ======================= q-point: ( 0.20 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 6.012 12.489 9.293) 16.688 0.884 ( 2.506 15.670 9.665) 18.581 1.145 ( 0.441 10.151 -2.628) 10.495 1.287 ( -1.935 6.405 -2.557) 7.163 1.341 ( 2.816 9.096 -9.015) 13.112 1.417 ( -2.784 5.198 -3.553) 6.885 1.501 ( 0.381 8.930 1.141) 9.010 1.614 ( 2.221 10.298 2.635) 10.859 1.657 ( -0.060 7.827 0.201) 7.830 1.687 ( -3.942 4.764 -0.371) 6.195 1.725 ( 3.989 7.224 2.332) 8.575 1.770 ( -1.224 7.622 -2.206) 8.029 1.812 ( 3.184 1.481 -2.910) 4.560 1.872 ( 1.132 2.738 -1.398) 3.276 1.972 ( 5.244 10.515 -4.614) 12.623 2.115 ( -0.907 7.139 -3.524) 8.013 2.253 ( -0.130 8.048 0.778) 8.086 2.287 ( -1.254 7.672 2.996) 8.331 2.400 ( 1.135 3.030 -1.174) 3.441 2.460 ( -1.398 9.876 6.277) 11.785 2.567 ( -0.431 3.308 1.556) 3.681 2.613 ( 0.367 11.703 2.570) 11.987 2.700 ( -5.562 1.337 0.110) 5.721 2.779 ( -2.788 3.632 -3.696) 5.884 2.820 ( 1.308 -0.320 0.774) 1.553 2.940 ( -0.307 9.808 -1.800) 9.977 3.067 ( 7.786 12.060 -5.554) 15.392 3.183 ( 2.643 17.972 -2.136) 18.290 3.291 ( -1.884 25.161 -0.541) 25.237 3.667 ( -3.739 -4.795 10.215) 11.888 3.841 ( 0.349 15.881 -4.135) 16.415 3.934 ( 1.840 -0.062 3.272) 3.754 4.361 ( 0.411 3.940 0.024) 3.961 4.500 ( 2.395 1.871 1.457) 3.371 4.731 ( -3.599 -1.726 -4.892) 6.314 5.195 ( 0.196 -4.813 -0.397) 4.833 6.026 ( 0.612 -1.046 -0.387) 1.273 6.534 ( 7.387 -7.487 -1.043) 10.569 7.033 ( 1.701 -9.450 0.922) 9.646 7.083 ( 2.799 -11.220 1.340) 11.641 8.037 ( 0.798 -4.214 -1.705) 4.616 8.498 ( 5.470 -8.170 1.553) 9.954 8.566 ( 0.569 -0.378 0.067) 0.687 8.595 ( -1.545 -2.373 -3.768) 4.713 8.729 ( 0.265 4.285 0.354) 4.307 9.192 ( 2.506 -4.893 5.528) 7.796 9.263 ( -0.886 -3.193 -1.351) 3.578 9.427 ( -0.542 0.935 0.160) 1.093 9.650 ( -11.500 10.113 -0.756) 15.333 9.950 ( -1.638 14.078 3.504) 14.599 10.052 ( -3.821 5.836 4.815) 8.476 10.157 ( 3.839 9.528 -1.260) 10.349 10.443 ( -0.187 8.046 -1.837) 8.255 10.501 ( -6.962 3.061 -6.544) 10.033 10.657 ( 0.644 1.144 -0.239) 1.335 11.039 ( -5.075 -7.836 1.207) 9.414 17.166 ( -0.392 -0.754 -0.414) 0.945 17.245 ( 0.891 -1.858 0.588) 2.143 17.333 ( -0.027 2.566 0.210) 2.575 17.393 ( -1.098 3.529 -0.217) 3.702 17.577 ( -0.120 1.551 0.010) 1.556 17.647 ( -2.782 3.865 -1.407) 4.965 17.901 ( -0.763 -1.571 0.368) 1.785 17.954 ( 0.378 -1.852 0.511) 1.958 30.809 ( -0.106 -0.250 -0.350) 0.443 30.865 ( -0.351 -1.060 0.454) 1.205 31.188 ( -0.221 -0.862 0.052) 0.891 31.202 ( -0.190 -1.043 0.402) 1.133 50.489 ( 0.648 -5.993 -0.560) 6.053 50.974 ( 3.601 -15.184 -0.301) 15.608 51.400 ( 8.655 -17.752 0.851) 19.768 51.547 ( 4.996 -16.604 1.801) 17.432 ======================= Grid point 77 (34/77) ======================= q-point: ( 0.40 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 4.235 12.313 8.207) 15.392 1.036 ( 6.668 6.302 9.060) 12.894 1.125 ( -3.375 6.590 4.682) 8.760 1.202 ( -5.695 6.050 -4.156) 9.290 1.297 ( -0.268 9.404 -3.970) 10.211 1.410 ( 0.880 8.250 -10.151) 13.110 1.530 ( -1.480 8.060 -0.012) 8.195 1.592 ( 0.427 5.000 -1.547) 5.251 1.646 ( 1.941 5.946 -2.952) 6.917 1.695 ( 0.744 10.144 1.817) 10.333 1.732 ( -1.988 3.465 -2.178) 4.549 1.830 ( 2.699 4.414 0.387) 5.188 1.871 ( 0.537 1.820 3.109) 3.643 1.923 ( 4.618 9.593 -4.404) 11.522 2.049 ( 2.234 8.684 -1.476) 9.087 2.102 ( -0.374 7.259 -4.052) 8.322 2.261 ( 0.484 10.915 1.879) 11.086 2.305 ( 1.689 4.787 1.498) 5.293 2.376 ( 0.034 5.962 -1.222) 6.086 2.459 ( -1.337 3.713 5.635) 6.879 2.535 ( -4.219 11.148 -0.933) 11.956 2.589 ( -2.884 4.000 -0.106) 4.932 2.627 ( -0.734 11.731 5.088) 12.807 2.741 ( 3.060 1.381 -1.042) 3.515 2.855 ( 0.969 -2.409 2.194) 3.399 2.938 ( 0.222 8.889 -1.425) 9.005 3.153 ( -0.831 17.586 -6.330) 18.709 3.245 ( 3.377 16.346 -2.362) 16.857 3.253 ( -0.761 21.789 -0.776) 21.816 3.545 ( -7.438 -3.335 3.250) 8.775 3.848 ( 1.123 13.580 -3.016) 13.956 4.004 ( 3.422 4.731 5.769) 8.208 4.377 ( 0.922 3.044 0.494) 3.219 4.517 ( -1.242 2.243 -2.902) 3.872 4.699 ( 1.124 1.115 0.769) 1.760 5.188 ( -0.700 -4.510 -1.144) 4.706 6.040 ( 0.669 -1.592 -0.330) 1.758 6.661 ( 4.000 -10.253 -1.171) 11.068 7.064 ( 1.039 -10.114 -0.323) 10.172 7.116 ( 0.384 -12.203 -0.486) 12.218 8.052 ( 0.565 -4.388 -1.627) 4.714 8.565 ( -0.953 -1.536 -1.296) 2.225 8.579 ( 0.644 -0.538 0.448) 0.951 8.654 ( 8.844 -10.389 5.054) 14.549 8.727 ( -0.178 2.709 -0.498) 2.761 9.195 ( -8.330 -6.999 -5.522) 12.201 9.251 ( 3.289 -4.176 3.322) 6.269 9.390 ( -2.250 9.591 0.489) 9.864 9.490 ( -2.045 5.221 -0.597) 5.638 9.841 ( -6.455 6.109 12.027) 14.955 10.049 ( 1.524 12.901 -0.960) 13.026 10.228 ( 3.209 5.050 -1.382) 6.141 10.382 ( -4.313 9.206 -6.844) 12.255 10.433 ( -0.354 11.620 -1.282) 11.696 10.682 ( 1.649 4.331 0.117) 4.636 10.932 ( -4.515 -5.308 1.004) 7.041 17.161 ( -0.104 -0.605 -0.421) 0.745 17.262 ( 0.574 -2.281 0.622) 2.433 17.333 ( 0.022 2.809 0.224) 2.818 17.372 ( -0.719 3.816 -0.171) 3.887 17.575 ( -0.047 1.594 0.014) 1.594 17.608 ( -0.948 4.119 -0.373) 4.243 17.884 ( -0.817 -0.991 -0.039) 1.285 17.956 ( -0.004 -1.770 0.378) 1.810 30.808 ( -0.011 -0.276 -0.303) 0.410 30.858 ( -0.308 -1.225 0.656) 1.424 31.188 ( 0.243 -1.229 0.348) 1.300 31.197 ( -0.347 -0.996 0.437) 1.141 50.500 ( 0.339 -6.081 -0.471) 6.108 51.004 ( -0.391 -14.752 -3.751) 15.227 51.528 ( 3.811 -19.953 2.569) 20.475 51.669 ( 4.896 -21.813 0.600) 22.364 ======================= Grid point 78 (35/77) ======================= q-point: (-0.40 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -8.593 13.011 2.994) 15.877 0.989 ( -5.412 9.077 8.866) 13.795 1.111 ( 2.095 6.954 6.761) 9.923 1.307 ( 10.058 6.037 4.664) 12.624 1.351 ( -3.327 7.583 -7.533) 11.195 1.382 ( 4.721 8.169 -8.133) 12.456 1.485 ( -0.977 7.106 -6.955) 9.991 1.628 ( -3.917 2.560 -1.998) 5.089 1.652 ( 1.190 9.069 -0.988) 9.200 1.675 ( -0.644 5.386 4.127) 6.816 1.735 ( 1.837 9.017 -2.418) 9.514 1.822 ( -2.479 4.490 -0.762) 5.185 1.880 ( -0.488 2.459 1.289) 2.819 1.956 ( 0.213 10.386 0.941) 10.431 2.032 ( -7.043 12.938 -2.501) 14.942 2.086 ( 0.871 5.129 -6.319) 8.185 2.221 ( -3.707 7.466 1.376) 8.449 2.328 ( 2.385 7.240 2.502) 8.023 2.372 ( -1.182 8.182 -1.617) 8.423 2.470 ( 1.292 5.636 4.769) 7.495 2.553 ( 5.186 5.571 0.683) 7.642 2.572 ( 1.561 6.278 0.634) 6.500 2.599 ( -0.649 3.371 3.309) 4.768 2.804 ( 0.137 0.073 -1.430) 1.439 2.902 ( 4.328 4.125 4.031) 7.211 2.941 ( 0.029 8.139 -1.566) 8.289 3.088 ( -4.450 15.667 -3.197) 16.598 3.186 ( -4.941 12.461 -7.124) 15.181 3.292 ( 0.133 20.348 -0.390) 20.353 3.479 ( 1.791 2.539 3.738) 4.861 3.864 ( 0.078 16.016 -2.126) 16.156 4.047 ( 0.518 5.987 4.640) 7.592 4.391 ( 0.466 0.548 1.440) 1.610 4.466 ( -3.038 3.978 -3.256) 5.972 4.758 ( 3.946 -1.246 0.367) 4.154 5.172 ( -0.814 -4.244 -1.190) 4.482 6.045 ( -0.269 -1.778 -0.332) 1.829 6.661 ( -3.796 -10.535 -1.234) 11.266 7.059 ( -1.621 -8.485 -0.116) 8.639 7.100 ( -1.820 -11.916 -0.637) 12.071 8.053 ( -0.343 -4.998 -1.451) 5.216 8.537 ( -1.968 -4.349 -0.196) 4.778 8.591 ( 0.353 1.685 0.551) 1.807 8.704 ( -0.653 1.398 -0.577) 1.648 8.809 ( 0.906 -12.863 6.182) 14.300 9.013 ( -3.670 -1.505 -4.965) 6.355 9.304 ( 0.933 -4.746 1.432) 5.044 9.408 ( 2.357 5.752 -0.223) 6.220 9.526 ( 6.614 9.033 -1.670) 11.319 9.787 ( 0.839 4.916 10.706) 11.810 10.063 ( -0.637 16.150 1.035) 16.196 10.277 ( 1.670 -0.546 0.422) 1.807 10.329 ( -1.084 12.158 -6.756) 13.951 10.445 ( 2.225 10.622 -3.169) 11.306 10.684 ( -1.616 5.709 0.032) 5.933 10.923 ( 3.767 -5.172 1.119) 6.496 17.162 ( 0.263 -0.712 -0.433) 0.874 17.261 ( -0.661 -2.234 0.620) 2.411 17.334 ( 0.005 2.892 0.221) 2.901 17.374 ( 0.941 3.555 -0.161) 3.681 17.575 ( 0.067 1.609 0.013) 1.611 17.615 ( 1.802 4.085 -0.417) 4.485 17.870 ( -0.574 -0.703 0.068) 0.910 17.957 ( 0.050 -1.727 0.328) 1.758 30.809 ( 0.099 -0.301 -0.335) 0.461 30.856 ( 0.033 -1.226 0.683) 1.404 31.191 ( -0.089 -1.140 0.258) 1.172 31.197 ( 0.489 -1.077 0.532) 1.297 50.498 ( -0.513 -5.997 -0.465) 6.037 50.957 ( -4.063 -12.748 -3.322) 13.786 51.545 ( -2.510 -21.228 2.171) 21.486 51.689 ( -2.739 -21.964 0.587) 22.142 ======================= Grid point 79 (36/77) ======================= q-point: (-0.20 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -1.210 18.984 5.980) 19.940 0.865 ( -5.101 13.885 9.447) 17.552 1.196 ( 4.221 4.711 3.616) 7.286 1.252 ( -3.992 9.342 -7.349) 12.539 1.345 ( -3.634 11.266 -3.410) 12.319 1.487 ( -2.109 6.802 -3.405) 7.893 1.515 ( 3.328 6.086 -4.684) 8.370 1.575 ( 2.431 4.377 0.761) 5.064 1.633 ( -2.529 5.067 2.639) 6.247 1.676 ( -2.416 12.007 0.128) 12.248 1.726 ( 0.108 9.670 1.943) 9.864 1.772 ( -0.081 8.950 -3.365) 9.562 1.851 ( -1.339 1.245 -2.673) 3.239 1.887 ( -5.299 8.586 2.028) 10.292 1.983 ( -0.714 9.716 -1.030) 9.796 2.096 ( 1.946 6.599 -7.975) 10.532 2.208 ( 2.711 6.497 -1.012) 7.112 2.336 ( -0.914 4.083 3.871) 5.700 2.405 ( 2.046 11.954 -1.898) 12.276 2.443 ( -2.966 5.532 7.178) 9.536 2.577 ( 0.600 5.354 3.124) 6.228 2.604 ( 2.292 3.085 1.199) 4.026 2.704 ( 2.849 1.562 1.521) 3.587 2.777 ( -0.769 -1.242 -2.882) 3.231 2.927 ( -0.928 4.059 -2.257) 4.736 2.942 ( -0.963 11.980 -3.398) 12.490 3.010 ( -2.701 8.522 -4.070) 9.823 3.109 ( -1.929 13.677 -0.338) 13.816 3.298 ( 0.921 24.909 -0.634) 24.934 3.565 ( 5.629 -0.997 7.613) 9.521 3.844 ( -1.874 16.876 -0.900) 17.004 4.027 ( -2.376 6.486 1.816) 7.142 4.389 ( -1.143 -0.652 -0.347) 1.361 4.426 ( -0.099 4.371 1.112) 4.511 4.820 ( 1.700 -5.273 -4.098) 6.892 5.163 ( 0.173 -3.975 -0.104) 3.980 6.033 ( -0.730 -1.378 -0.395) 1.609 6.541 ( -7.179 -8.463 -1.225) 11.166 7.020 ( -1.603 -6.423 1.769) 6.853 7.053 ( -2.518 -10.511 0.657) 10.828 8.041 ( -0.715 -5.235 -1.467) 5.483 8.486 ( -3.061 -7.223 1.107) 7.923 8.581 ( -1.248 1.398 -1.059) 2.153 8.697 ( -1.059 -0.338 -0.766) 1.350 8.716 ( -3.763 -1.357 -4.060) 5.700 9.072 ( 4.472 -5.358 7.415) 10.183 9.293 ( -1.155 -3.107 -0.430) 3.342 9.429 ( 0.281 0.467 0.095) 0.553 9.748 ( 12.862 12.845 -2.432) 18.340 9.842 ( 2.804 5.090 4.393) 7.285 10.034 ( -1.520 18.640 3.849) 19.093 10.267 ( -3.292 5.346 4.325) 7.624 10.347 ( 3.781 3.516 -7.233) 8.887 10.520 ( 4.745 5.043 -4.862) 8.461 10.659 ( -0.374 3.305 -0.439) 3.355 11.025 ( 5.243 -7.116 1.386) 8.947 17.169 ( 0.392 -0.979 -0.449) 1.146 17.244 ( -0.908 -1.806 0.606) 2.111 17.334 ( -0.002 2.696 0.204) 2.703 17.396 ( 0.976 3.123 -0.202) 3.278 17.577 ( 0.104 1.585 0.006) 1.588 17.673 ( 3.448 3.194 -1.950) 5.088 17.864 ( 0.224 -0.483 1.110) 1.231 17.956 ( -0.272 -1.682 0.336) 1.736 30.810 ( 0.076 -0.281 -0.387) 0.485 30.860 ( 0.360 -0.958 0.496) 1.137 31.192 ( 0.118 -0.963 0.021) 0.970 31.206 ( 0.274 -1.083 0.419) 1.193 50.486 ( -0.504 -5.836 -0.534) 5.882 50.868 ( -3.718 -9.683 0.344) 10.378 51.432 ( -8.120 -19.902 0.666) 21.505 51.596 ( -5.548 -18.303 1.448) 19.180 ======================= Grid point 80 (37/77) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -0.630 12.578 6.461) 14.154 1.266 ( 0.631 20.411 1.876) 20.506 1.369 ( 1.154 6.662 2.421) 7.182 1.412 ( 0.386 9.364 -0.704) 9.398 1.516 ( -1.368 7.006 -3.186) 7.818 1.571 ( -1.349 11.701 -8.716) 14.653 1.679 ( 0.389 7.199 0.172) 7.212 1.736 ( 1.602 4.447 3.257) 5.740 1.760 ( 3.665 4.818 -0.477) 6.072 1.799 ( -1.391 5.828 0.253) 5.997 1.830 ( -0.318 3.412 -3.416) 4.839 1.867 ( -2.692 3.483 -1.075) 4.532 1.902 ( -4.213 2.565 -1.543) 5.168 2.030 ( -1.801 11.148 -4.218) 12.054 2.127 ( 1.373 9.688 -2.794) 10.176 2.266 ( 0.402 7.363 0.702) 7.407 2.373 ( 1.130 4.671 0.744) 4.863 2.439 ( 0.196 5.105 2.491) 5.684 2.455 ( 0.413 7.709 1.257) 7.822 2.592 ( 0.552 1.165 3.856) 4.066 2.679 ( 0.413 2.807 -0.449) 2.873 2.711 ( -1.447 5.908 3.893) 7.222 2.753 ( -1.103 -2.806 -1.422) 3.334 2.846 ( 2.410 9.840 -3.540) 10.732 3.040 ( 1.749 5.681 0.442) 5.961 3.085 ( -0.456 4.755 0.343) 4.789 3.229 ( -0.216 14.805 -1.355) 14.868 3.332 ( 4.948 3.029 4.219) 7.173 3.600 ( -1.227 2.495 3.996) 4.868 3.793 ( 0.477 18.239 -0.672) 18.257 3.983 ( -7.693 -0.911 -6.599) 10.176 4.110 ( 2.318 7.858 1.309) 8.297 4.476 ( -0.101 11.690 -0.727) 11.713 4.675 ( 1.694 18.041 1.775) 18.207 4.784 ( -0.619 6.521 -1.744) 6.778 5.126 ( 0.170 0.468 -0.548) 0.740 6.014 ( -0.057 0.327 -0.216) 0.396 6.347 ( 0.003 -4.932 -0.397) 4.947 6.844 ( -0.112 -8.138 0.659) 8.165 6.878 ( 0.292 -6.863 0.985) 6.940 7.959 ( 0.321 -2.626 -0.513) 2.695 8.268 ( -0.058 -9.067 0.483) 9.080 8.538 ( -1.225 -1.771 -2.460) 3.269 8.610 ( -2.906 -2.052 -4.500) 5.736 8.767 ( 2.555 1.140 3.300) 4.326 9.031 ( 2.834 -5.699 5.642) 8.505 9.231 ( -1.401 -1.662 -2.042) 2.982 9.421 ( 0.149 -1.199 0.137) 1.216 9.915 ( -1.156 0.848 -1.029) 1.764 10.106 ( 0.971 -1.632 3.461) 3.948 10.187 ( -1.351 3.298 1.033) 3.710 10.312 ( -1.494 3.151 4.002) 5.308 10.543 ( 5.036 9.544 -5.004) 11.895 10.639 ( -0.364 9.227 -3.714) 9.953 10.729 ( -1.534 6.298 0.298) 6.489 10.946 ( -0.371 -3.621 0.820) 3.732 17.154 ( 0.005 -0.769 -0.230) 0.803 17.204 ( -0.001 -1.396 0.243) 1.417 17.390 ( -0.066 2.959 -0.056) 2.960 17.464 ( 0.031 2.570 0.134) 2.574 17.611 ( -0.029 1.678 -0.052) 1.679 17.733 ( -0.571 1.073 -1.639) 2.040 17.869 ( 0.815 -0.881 1.280) 1.755 17.917 ( -0.148 -1.601 0.015) 1.608 30.809 ( -0.016 0.079 -0.222) 0.236 30.852 ( 0.099 -0.580 0.131) 0.603 31.182 ( 0.072 -0.407 -0.101) 0.426 31.188 ( -0.217 -0.601 0.156) 0.658 50.361 ( 0.019 -5.827 -0.337) 5.837 50.677 ( 1.431 -8.771 1.682) 9.044 50.997 ( -0.468 -16.026 0.210) 16.034 51.195 ( -0.765 -16.191 0.001) 16.209 ======================= Grid point 81 (38/77) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 2.659 10.692 6.539) 12.811 1.251 ( -1.610 18.245 3.746) 18.695 1.338 ( -2.728 8.687 4.426) 10.124 1.462 ( -2.397 8.840 -6.274) 11.102 1.476 ( 2.026 5.262 0.240) 5.644 1.573 ( 0.935 11.785 -6.665) 13.572 1.646 ( -3.243 6.149 -2.876) 7.523 1.728 ( -2.047 3.288 -0.020) 3.874 1.759 ( -0.483 3.926 -0.462) 3.983 1.797 ( -1.183 3.097 -0.661) 3.381 1.827 ( 1.658 6.004 1.317) 6.367 1.869 ( 3.517 4.294 -0.272) 5.557 1.896 ( 2.216 5.868 -1.420) 6.432 2.044 ( 2.922 9.690 -4.695) 11.157 2.190 ( 3.732 8.483 -1.422) 9.377 2.251 ( -1.394 8.568 1.194) 8.763 2.372 ( 0.432 6.521 0.136) 6.536 2.435 ( -0.796 5.676 1.417) 5.904 2.515 ( 3.444 5.721 -0.401) 6.690 2.591 ( -1.585 3.134 3.085) 4.674 2.658 ( -1.864 6.879 0.365) 7.136 2.705 ( -0.200 1.449 0.642) 1.597 2.728 ( 0.278 -1.381 0.749) 1.596 2.846 ( -1.481 7.590 -0.996) 7.797 3.018 ( -3.779 11.992 3.308) 13.001 3.071 ( -0.276 2.684 -1.254) 2.976 3.342 ( 9.502 13.710 -4.136) 17.186 3.433 ( 2.388 -3.105 3.511) 5.260 3.559 ( -2.104 7.045 2.126) 7.654 3.768 ( -3.587 12.971 -0.721) 13.477 3.888 ( 0.546 4.868 -1.057) 5.011 4.173 ( 3.293 9.173 0.013) 9.746 4.481 ( 0.579 11.769 -0.776) 11.808 4.705 ( 0.857 15.204 -0.357) 15.232 4.775 ( 0.050 9.041 -0.661) 9.065 5.125 ( -0.278 -1.136 -0.659) 1.342 6.016 ( 0.231 0.232 -0.203) 0.386 6.386 ( 3.502 -6.994 -0.426) 7.834 6.850 ( 0.628 -8.402 0.495) 8.440 6.892 ( 0.958 -8.300 0.760) 8.390 7.971 ( 0.730 -2.610 -0.819) 2.831 8.300 ( 3.124 -10.337 0.753) 10.825 8.526 ( -0.128 -2.545 -1.009) 2.740 8.565 ( -1.189 -1.800 -1.790) 2.803 8.795 ( 0.018 1.812 0.762) 1.966 9.083 ( 2.024 -5.986 3.683) 7.314 9.196 ( -1.946 -2.038 -1.652) 3.267 9.422 ( -0.079 -1.252 0.004) 1.255 9.805 ( -8.459 4.322 0.231) 9.502 10.033 ( -6.552 -2.387 5.564) 8.921 10.157 ( -1.798 1.393 -2.308) 3.241 10.315 ( 1.166 3.277 2.210) 4.121 10.623 ( -0.203 11.288 -5.020) 12.355 10.637 ( 1.568 9.871 -2.242) 10.243 10.741 ( 3.809 6.794 1.154) 7.874 10.927 ( -1.509 -1.452 0.788) 2.237 17.152 ( -0.165 -0.613 -0.258) 0.685 17.209 ( 0.478 -1.653 0.283) 1.744 17.390 ( 0.125 3.002 0.020) 3.005 17.457 ( -0.701 2.801 0.016) 2.887 17.610 ( -0.061 1.715 -0.029) 1.716 17.706 ( -1.717 2.095 -0.874) 2.846 17.875 ( -0.251 -1.064 0.485) 1.196 17.918 ( 0.162 -1.717 0.202) 1.737 30.807 ( -0.099 0.101 -0.193) 0.239 30.849 ( -0.333 -0.524 0.202) 0.653 31.176 ( -0.364 -0.259 -0.105) 0.459 31.186 ( -0.084 -0.516 0.280) 0.593 50.365 ( 0.404 -6.031 -0.310) 6.052 50.715 ( 1.811 -10.858 0.276) 11.011 51.038 ( 3.968 -18.014 0.349) 18.449 51.210 ( 2.120 -16.859 0.548) 17.001 ======================= Grid point 82 (39/77) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 4.028 7.832 7.465) 11.545 1.222 ( -1.834 10.929 5.581) 12.408 1.302 ( 0.192 12.002 5.938) 13.392 1.349 ( -5.498 8.699 0.993) 10.339 1.527 ( 1.513 12.341 -5.756) 13.701 1.598 ( 2.552 8.011 -4.071) 9.341 1.638 ( -0.660 4.915 -4.144) 6.462 1.657 ( -3.153 3.711 -4.391) 6.557 1.773 ( 1.295 5.678 -3.140) 6.616 1.783 ( 0.147 2.667 -2.583) 3.716 1.852 ( -0.006 6.069 1.313) 6.209 1.926 ( 2.343 4.079 3.197) 5.687 1.950 ( 2.299 6.111 -0.834) 6.582 2.108 ( 2.442 7.671 -5.210) 9.589 2.223 ( 0.222 5.218 0.226) 5.228 2.246 ( 0.654 10.200 1.924) 10.401 2.392 ( 0.170 6.172 -0.708) 6.215 2.420 ( 0.293 5.548 1.207) 5.686 2.528 ( -1.991 6.990 1.006) 7.338 2.581 ( 1.362 3.014 -0.357) 3.327 2.631 ( -0.820 5.791 0.981) 5.930 2.695 ( -0.767 5.093 0.903) 5.229 2.744 ( 0.515 -2.520 1.027) 2.770 2.806 ( -2.696 7.028 -1.929) 7.771 2.975 ( 0.433 11.673 5.371) 12.857 3.063 ( -0.608 2.514 -1.154) 2.832 3.374 ( -5.789 -5.095 -0.748) 7.748 3.494 ( 4.366 14.177 -2.709) 15.079 3.565 ( 1.750 11.168 -2.453) 11.567 3.697 ( -3.137 14.539 -0.910) 14.901 3.970 ( 5.995 7.517 7.348) 12.102 4.219 ( 1.120 8.706 -0.361) 8.785 4.493 ( 0.488 11.588 -1.091) 11.649 4.703 ( -0.811 13.826 -2.973) 14.165 4.783 ( 0.398 8.478 0.352) 8.495 5.118 ( -0.270 -1.899 -0.701) 2.042 6.021 ( 0.210 -0.128 -0.185) 0.308 6.450 ( 2.147 -10.189 -0.428) 10.422 6.862 ( 0.379 -9.305 0.061) 9.313 6.907 ( 0.378 -9.289 0.570) 9.315 7.979 ( 0.061 -3.014 -1.358) 3.306 8.363 ( 1.923 -13.224 0.507) 13.373 8.542 ( 2.617 -2.656 2.167) 4.312 8.570 ( 1.580 -1.573 1.672) 2.788 8.771 ( -2.188 0.902 -2.400) 3.371 9.058 ( -5.218 -6.381 -4.440) 9.363 9.196 ( 2.433 -0.882 3.376) 4.254 9.420 ( -0.048 -1.367 -0.014) 1.368 9.677 ( -2.846 7.403 0.377) 7.941 9.898 ( -6.008 0.520 8.149) 10.138 10.145 ( 0.812 -3.136 -4.786) 5.780 10.334 ( 0.536 4.241 2.232) 4.822 10.583 ( -2.273 9.379 -5.995) 11.360 10.668 ( 1.082 11.490 0.026) 11.541 10.828 ( 3.530 9.622 1.044) 10.302 10.893 ( -1.668 3.153 0.297) 3.579 17.150 ( -0.079 -0.497 -0.292) 0.582 17.218 ( 0.278 -2.003 0.339) 2.050 17.394 ( 0.204 3.128 0.150) 3.139 17.443 ( -0.531 3.155 -0.140) 3.203 17.609 ( 0.003 1.787 0.014) 1.787 17.679 ( -0.712 2.863 -0.285) 2.964 17.866 ( -0.471 -0.731 0.010) 0.870 17.920 ( 0.050 -1.790 0.228) 1.805 30.806 ( -0.032 0.123 -0.153) 0.199 30.843 ( -0.277 -0.347 0.293) 0.532 31.173 ( 0.030 -0.268 0.013) 0.270 31.183 ( -0.187 -0.333 0.314) 0.494 50.372 ( 0.233 -6.327 -0.287) 6.337 50.734 ( 0.040 -11.840 -1.314) 11.913 51.107 ( 2.264 -21.008 0.444) 21.135 51.259 ( 2.103 -19.307 1.152) 19.455 ======================= Grid point 83 (40/77) ======================= q-point: (-0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -3.134 10.363 7.086) 12.939 1.209 ( 0.055 13.654 3.937) 14.211 1.283 ( -0.090 9.977 6.375) 11.840 1.417 ( 8.864 6.443 5.574) 12.294 1.517 ( -4.220 7.329 -6.520) 10.678 1.572 ( 0.956 9.913 -6.101) 11.679 1.645 ( 0.176 9.046 -9.627) 13.211 1.658 ( 0.810 2.448 -1.277) 2.878 1.774 ( -1.700 4.963 1.327) 5.412 1.796 ( 0.873 5.235 -0.375) 5.321 1.849 ( 0.547 3.644 -2.863) 4.667 1.941 ( -1.003 4.465 2.376) 5.157 1.967 ( -0.490 7.203 -0.234) 7.223 2.124 ( 0.595 5.443 -6.133) 8.222 2.225 ( -1.253 10.191 2.536) 10.576 2.246 ( -1.265 7.859 -0.268) 7.965 2.360 ( -2.149 6.867 -0.316) 7.202 2.449 ( 0.838 5.891 1.707) 6.191 2.515 ( 2.207 6.073 0.950) 6.531 2.576 ( -2.476 2.142 -1.379) 3.553 2.630 ( 0.535 1.467 1.257) 2.004 2.681 ( -0.383 5.232 1.672) 5.506 2.749 ( -0.222 -2.775 1.779) 3.303 2.769 ( 0.368 12.285 -1.958) 12.446 3.020 ( 1.862 4.895 3.760) 6.447 3.056 ( 0.957 3.430 0.170) 3.565 3.275 ( -3.613 -0.525 -0.259) 3.660 3.453 ( -6.611 17.691 -4.518) 19.419 3.637 ( 4.845 9.671 -1.917) 10.985 3.664 ( -0.610 13.278 0.356) 13.297 4.071 ( 3.038 9.070 7.537) 12.178 4.209 ( -2.192 6.589 -1.307) 7.066 4.495 ( -0.227 11.360 -1.111) 11.417 4.677 ( -1.579 15.642 -2.901) 15.986 4.788 ( 0.235 5.080 -0.079) 5.086 5.116 ( 0.107 -0.592 -0.659) 0.892 6.022 ( -0.103 -0.246 -0.186) 0.325 6.449 ( -2.153 -10.143 -0.438) 10.378 6.863 ( -0.289 -9.625 0.054) 9.629 6.904 ( -0.760 -8.625 0.577) 8.678 7.972 ( -0.602 -3.245 -1.239) 3.525 8.353 ( -2.365 -12.207 0.380) 12.440 8.599 ( 1.344 -1.919 2.268) 3.260 8.627 ( 3.311 -3.120 3.556) 5.774 8.724 ( -1.909 -1.111 -3.387) 4.044 8.954 ( -3.001 -3.859 -3.827) 6.209 9.244 ( 1.535 -1.220 1.850) 2.696 9.419 ( -0.067 -1.352 0.000) 1.354 9.721 ( 6.883 6.656 -0.881) 9.615 9.847 ( 0.996 1.573 8.014) 8.228 10.180 ( 2.567 -5.307 -3.698) 6.960 10.341 ( 0.175 6.323 3.535) 7.247 10.537 ( -2.221 8.140 -6.410) 10.596 10.674 ( -0.454 12.116 -0.605) 12.139 10.823 ( -2.719 6.968 1.126) 7.564 10.909 ( 2.140 6.002 0.177) 6.375 17.150 ( 0.087 -0.545 -0.291) 0.624 17.218 ( -0.298 -1.974 0.337) 2.025 17.396 ( -0.076 3.174 0.159) 3.179 17.442 ( 0.494 3.063 -0.148) 3.106 17.610 ( 0.052 1.796 0.015) 1.797 17.684 ( 1.245 2.712 -0.310) 3.001 17.858 ( -0.337 -0.490 0.060) 0.598 17.921 ( 0.044 -1.796 0.202) 1.808 30.806 ( 0.082 0.108 -0.165) 0.214 30.841 ( 0.112 -0.286 0.305) 0.433 31.175 ( 0.086 -0.373 -0.034) 0.384 31.183 ( 0.255 -0.308 0.361) 0.539 50.372 ( -0.283 -6.275 -0.285) 6.288 50.715 ( -1.777 -10.948 -1.235) 11.160 51.111 ( -1.918 -21.233 0.440) 21.324 51.271 ( -0.998 -19.784 1.078) 19.838 ======================= Grid point 84 (41/77) ======================= q-point: (-0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -3.218 12.001 7.220) 14.370 1.229 ( 2.147 19.738 2.397) 19.999 1.318 ( 2.669 7.124 4.168) 8.674 1.440 ( -2.582 8.416 -4.659) 9.960 1.538 ( 0.545 6.852 -0.804) 6.921 1.614 ( -1.620 8.178 -8.312) 11.772 1.640 ( 5.205 4.246 0.188) 6.720 1.672 ( 1.821 8.728 -3.770) 9.680 1.734 ( -1.727 6.231 4.448) 7.848 1.811 ( 0.675 3.409 -0.880) 3.585 1.846 ( -1.141 3.281 -1.799) 3.912 1.908 ( -2.141 4.624 -0.050) 5.095 1.952 ( -0.697 7.657 -0.460) 7.702 2.109 ( -3.952 6.508 -5.524) 9.407 2.169 ( -3.981 8.809 -1.834) 9.840 2.227 ( 1.995 9.751 -0.463) 9.963 2.338 ( 0.402 8.145 1.243) 8.249 2.451 ( -0.229 6.284 2.199) 6.662 2.498 ( -4.232 1.383 1.539) 4.711 2.579 ( 1.255 2.032 2.603) 3.533 2.671 ( 1.242 2.286 1.788) 3.156 2.691 ( 4.374 2.749 -1.110) 5.284 2.738 ( -0.680 1.469 1.362) 2.116 2.801 ( 1.746 9.601 -1.630) 9.894 3.023 ( -0.202 4.495 0.386) 4.517 3.088 ( 0.507 3.294 1.851) 3.812 3.246 ( 0.257 3.017 3.035) 4.287 3.324 ( -4.800 15.050 -4.338) 16.381 3.625 ( -2.003 8.620 1.561) 8.987 3.746 ( 4.624 14.130 -0.977) 14.899 4.087 ( -1.143 8.155 2.244) 8.535 4.134 ( -5.115 2.572 -1.989) 6.061 4.485 ( -0.649 11.424 -0.984) 11.485 4.656 ( -0.069 17.385 -0.040) 17.386 4.792 ( -0.007 4.985 -0.971) 5.078 5.121 ( 0.333 0.823 -0.589) 1.065 6.018 ( -0.262 0.040 -0.205) 0.335 6.386 ( -3.458 -7.007 -0.444) 7.827 6.853 ( -0.640 -8.948 0.492) 8.984 6.884 ( -0.939 -7.068 0.766) 7.171 7.961 ( -0.419 -3.020 -0.728) 3.135 8.298 ( -2.671 -10.236 0.687) 10.601 8.577 ( -2.409 -1.439 -2.260) 3.603 8.667 ( -1.778 -1.449 -3.948) 4.566 8.707 ( 2.464 -1.241 2.862) 3.975 8.968 ( 3.117 -5.143 4.034) 7.241 9.252 ( -0.559 -1.060 -0.750) 1.414 9.418 ( 0.042 -1.264 0.059) 1.266 9.865 ( 5.373 0.193 -0.522) 5.402 9.962 ( 10.091 4.834 4.247) 11.968 10.214 ( 0.213 -5.319 -0.181) 5.326 10.340 ( -0.798 7.385 4.908) 8.903 10.501 ( -0.544 7.836 -6.830) 10.409 10.656 ( -1.115 11.209 -2.385) 11.514 10.769 ( -2.525 6.434 0.542) 6.933 10.940 ( 0.956 0.556 0.583) 1.250 17.152 ( 0.178 -0.702 -0.256) 0.768 17.209 ( -0.486 -1.601 0.280) 1.696 17.393 ( -0.194 3.056 0.019) 3.062 17.456 ( 0.711 2.706 0.020) 2.798 17.611 ( 0.037 1.732 -0.029) 1.733 17.719 ( 1.837 1.535 -1.071) 2.623 17.856 ( 0.198 -0.358 0.716) 0.825 17.921 ( -0.128 -1.753 0.166) 1.765 30.808 ( 0.084 0.085 -0.208) 0.240 30.847 ( 0.377 -0.406 0.217) 0.595 31.178 ( 0.213 -0.403 -0.077) 0.462 31.189 ( 0.176 -0.547 0.248) 0.626 50.364 ( -0.343 -5.954 -0.305) 5.972 50.678 ( -1.498 -8.941 0.305) 9.071 51.047 ( -3.880 -18.514 0.388) 18.920 51.232 ( -2.526 -17.863 0.484) 18.047 ======================= Grid point 85 (42/77) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -0.667 9.243 2.803) 9.681 1.477 ( -0.526 3.885 2.832) 4.836 1.502 ( 1.032 1.746 -0.142) 2.033 1.630 ( 0.476 10.011 -1.906) 10.202 1.658 ( 0.213 9.557 -0.172) 9.561 1.776 ( -0.085 4.360 -1.728) 4.691 1.790 ( -0.687 3.761 0.021) 3.824 1.826 ( -1.471 6.134 -3.964) 7.450 1.874 ( -2.249 2.203 2.684) 4.137 1.908 ( 1.502 5.147 -0.128) 5.364 1.916 ( -0.050 9.187 0.049) 9.187 1.962 ( -1.386 10.637 -4.604) 11.673 1.999 ( -0.314 6.006 -0.572) 6.042 2.179 ( 0.578 5.125 -3.191) 6.065 2.265 ( -1.805 4.027 -0.345) 4.426 2.395 ( 2.085 5.602 -1.165) 6.090 2.541 ( 2.611 4.362 4.939) 7.088 2.557 ( 0.516 11.333 0.535) 11.357 2.595 ( -1.527 6.670 0.097) 6.844 2.630 ( -0.112 4.830 1.905) 5.193 2.689 ( -0.221 -1.937 -0.909) 2.151 2.729 ( 0.829 2.249 -0.365) 2.424 2.822 ( 0.409 3.909 5.286) 6.587 2.975 ( 1.329 2.489 -1.367) 3.135 3.054 ( 0.412 -2.585 -0.377) 2.645 3.113 ( 1.506 -2.994 4.887) 5.926 3.286 ( 1.327 -3.232 -1.030) 3.642 3.497 ( -1.686 9.900 -0.509) 10.056 3.697 ( -2.802 3.346 -0.719) 4.423 3.800 ( -0.831 -10.308 -6.114) 12.013 4.105 ( -0.641 7.027 -1.621) 7.240 4.202 ( 0.619 3.828 1.462) 4.144 4.794 ( 0.826 17.600 1.748) 17.706 5.002 ( 0.224 15.860 4.032) 16.366 5.105 ( 0.817 19.350 -1.550) 19.429 5.247 ( -0.927 11.584 -3.072) 12.021 6.037 ( 0.010 1.937 -0.045) 1.938 6.258 ( -0.001 -3.879 -0.029) 3.879 6.710 ( 0.061 -5.097 0.240) 5.103 6.755 ( -0.087 -5.292 0.249) 5.298 7.920 ( 0.442 -1.350 0.245) 1.442 8.102 ( 0.026 -7.326 0.584) 7.349 8.506 ( -1.863 -1.310 -3.029) 3.789 8.557 ( -2.836 -2.977 -4.514) 6.106 8.761 ( 3.479 -1.361 4.529) 5.871 8.921 ( 2.803 -5.306 4.309) 7.388 9.222 ( -1.713 0.829 -2.328) 3.007 9.389 ( 0.095 -1.864 0.109) 1.869 9.885 ( 0.707 -3.187 -0.684) 3.335 9.990 ( -2.071 -7.065 3.795) 8.283 10.181 ( -1.064 -5.315 -0.448) 5.439 10.232 ( 0.775 -7.039 -1.492) 7.237 10.773 ( 4.492 10.908 1.009) 11.840 10.838 ( -0.572 7.968 3.036) 8.546 10.896 ( -1.171 10.634 -3.171) 11.158 10.984 ( -1.513 6.145 -1.548) 6.515 17.143 ( 0.036 -0.354 -0.099) 0.369 17.179 ( -0.020 -1.118 0.094) 1.122 17.447 ( -0.085 2.653 -0.144) 2.658 17.505 ( 0.044 1.540 0.135) 1.547 17.644 ( -0.014 1.700 -0.029) 1.700 17.743 ( -0.176 -0.030 -0.652) 0.676 17.856 ( 0.303 -0.424 0.629) 0.817 17.887 ( -0.076 -1.334 0.004) 1.336 30.814 ( -0.012 0.410 -0.094) 0.421 30.844 ( 0.037 -0.271 0.062) 0.280 31.177 ( 0.102 -0.022 -0.048) 0.115 31.181 ( -0.150 -0.114 0.063) 0.198 50.263 ( -0.003 -3.595 -0.151) 3.598 50.532 ( 0.515 -5.472 0.641) 5.533 50.691 ( -0.179 -14.227 0.038) 14.229 50.890 ( -0.288 -14.003 -0.116) 14.006 ======================= Grid point 86 (43/77) ======================= q-point: ( 0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.554 8.663 2.895) 9.151 1.433 ( -2.820 3.883 2.739) 5.526 1.541 ( 0.980 2.251 1.144) 2.708 1.621 ( -1.222 5.641 -0.601) 5.803 1.630 ( -2.390 14.646 1.417) 14.907 1.699 ( -2.142 2.207 0.262) 3.087 1.789 ( -1.320 5.226 -3.339) 6.340 1.835 ( 1.985 5.157 -1.739) 5.794 1.873 ( 0.040 4.861 -1.624) 5.125 1.883 ( -1.191 11.904 -2.381) 12.198 1.942 ( 1.557 6.046 0.255) 6.248 1.979 ( 1.804 7.308 -1.583) 7.692 2.020 ( 1.927 5.623 -1.134) 6.052 2.181 ( 0.487 4.472 -2.215) 5.014 2.278 ( 1.815 3.283 0.542) 3.790 2.458 ( 3.537 7.215 -0.592) 8.058 2.538 ( -1.558 10.635 1.069) 10.801 2.553 ( -1.750 6.000 0.543) 6.274 2.599 ( 1.564 3.385 1.195) 3.916 2.641 ( 1.081 2.160 1.876) 3.058 2.677 ( -0.768 0.340 -0.067) 0.842 2.719 ( -1.689 2.722 -1.813) 3.681 2.837 ( 1.324 4.538 3.806) 6.069 2.963 ( -2.608 3.443 -1.871) 4.707 3.057 ( 0.067 -3.115 0.043) 3.116 3.147 ( -0.180 0.401 4.305) 4.328 3.266 ( -1.679 -8.544 2.095) 8.956 3.551 ( 2.450 3.211 -2.218) 4.608 3.652 ( 3.150 2.457 -3.806) 5.518 3.846 ( 5.059 2.298 -0.125) 5.558 4.111 ( 1.335 8.861 -1.507) 9.087 4.278 ( 5.261 3.410 0.808) 6.322 4.799 ( -0.336 17.107 1.061) 17.144 4.980 ( -2.039 14.583 1.854) 14.841 5.102 ( -1.185 17.204 0.363) 17.249 5.195 ( -3.961 8.728 -3.341) 10.151 6.038 ( 0.099 1.976 -0.037) 1.979 6.266 ( 0.663 -4.948 -0.009) 4.992 6.711 ( 0.093 -5.302 0.158) 5.305 6.751 ( -0.280 -5.748 0.305) 5.763 7.929 ( 0.364 -1.561 -0.145) 1.610 8.113 ( 0.995 -8.058 0.598) 8.141 8.481 ( -0.504 -1.857 -1.153) 2.243 8.517 ( -0.865 -2.757 -1.608) 3.307 8.798 ( 0.032 -0.980 1.025) 1.418 8.964 ( 0.994 -5.664 1.761) 6.014 9.193 ( -0.671 1.552 -0.942) 1.935 9.390 ( 0.015 -1.724 -0.031) 1.725 9.830 ( -5.064 -1.204 0.429) 5.223 9.949 ( -2.704 -5.361 3.725) 7.066 10.099 ( -4.099 -5.090 -1.362) 6.676 10.262 ( 0.800 -7.180 -0.446) 7.238 10.836 ( -0.828 9.926 -2.243) 10.210 10.854 ( 0.249 9.788 0.947) 9.836 10.909 ( 6.520 9.510 1.957) 11.695 10.994 ( 1.543 6.183 -2.068) 6.700 17.143 ( -0.034 -0.298 -0.135) 0.329 17.180 ( 0.172 -1.244 0.127) 1.262 17.448 ( 0.193 2.663 -0.049) 2.671 17.502 ( -0.357 1.694 0.045) 1.732 17.644 ( 0.011 1.760 -0.018) 1.760 17.732 ( -0.771 0.560 -0.406) 1.036 17.859 ( -0.069 -0.552 0.320) 0.642 17.887 ( 0.035 -1.361 0.080) 1.364 30.813 ( -0.043 0.461 -0.079) 0.470 30.843 ( -0.091 -0.145 0.077) 0.188 31.176 ( -0.129 0.179 -0.120) 0.251 31.182 ( 0.091 -0.007 0.171) 0.194 50.263 ( -0.002 -3.841 -0.138) 3.844 50.542 ( 0.312 -6.414 0.153) 6.423 50.702 ( 1.144 -15.297 0.137) 15.340 50.893 ( 0.513 -14.541 0.124) 14.551 ======================= Grid point 87 (44/77) ======================= q-point: ( 0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 2.088 6.798 3.862) 8.093 1.388 ( -1.531 6.338 4.706) 8.041 1.522 ( -1.271 7.977 2.251) 8.385 1.589 ( -1.991 13.985 2.820) 14.405 1.629 ( 1.328 0.669 0.883) 1.729 1.669 ( -1.876 1.930 -1.846) 3.264 1.774 ( 0.489 7.357 -3.941) 8.361 1.858 ( -0.065 4.982 -3.076) 5.855 1.877 ( 1.032 9.150 -3.978) 10.030 1.881 ( 1.028 10.068 -3.518) 10.714 1.957 ( -0.527 4.985 -0.165) 5.015 2.019 ( 1.924 4.829 1.046) 5.302 2.047 ( 0.907 3.614 -1.451) 3.998 2.217 ( 3.063 2.995 -0.663) 4.335 2.295 ( -0.307 3.897 1.378) 4.145 2.481 ( -1.334 11.793 2.063) 12.047 2.518 ( -0.349 5.249 0.538) 5.288 2.545 ( 0.941 7.270 -1.948) 7.585 2.616 ( 0.423 2.017 0.987) 2.285 2.645 ( -2.175 -2.939 -0.325) 3.671 2.667 ( -0.353 5.177 -0.020) 5.189 2.697 ( 1.212 3.395 -0.364) 3.623 2.875 ( 1.469 0.362 0.183) 1.524 2.881 ( -4.359 6.218 -2.026) 7.859 3.056 ( -0.392 -2.103 0.565) 2.212 3.107 ( -2.231 1.174 1.505) 2.936 3.252 ( -0.491 -5.934 3.473) 6.894 3.564 ( 1.752 -4.793 -0.333) 5.114 3.786 ( 5.739 10.629 -3.433) 12.557 3.924 ( 0.453 8.009 -0.319) 8.028 4.167 ( 4.867 8.805 2.851) 10.457 4.356 ( 1.999 6.086 0.925) 6.472 4.785 ( -1.114 15.170 -1.320) 15.268 4.955 ( 0.000 11.961 0.134) 11.961 5.042 ( -4.942 13.988 -2.669) 15.074 5.137 ( -0.354 4.198 0.556) 4.250 6.040 ( 0.072 2.024 -0.027) 2.026 6.278 ( 0.405 -6.720 0.032) 6.732 6.712 ( -0.045 -5.534 -0.071) 5.535 6.747 ( -0.057 -6.458 0.494) 6.477 7.930 ( -0.268 -1.898 -0.839) 2.092 8.132 ( 0.583 -9.534 0.473) 9.564 8.494 ( 1.949 -2.119 1.900) 3.450 8.527 ( 1.808 -2.577 1.780) 3.616 8.767 ( -2.960 -0.886 -3.311) 4.529 8.939 ( -3.346 -5.494 -3.536) 7.341 9.209 ( 2.011 1.893 2.491) 3.719 9.390 ( -0.026 -1.438 -0.102) 1.442 9.758 ( -1.277 1.421 1.155) 2.233 9.876 ( -3.867 -2.476 4.888) 6.706 10.056 ( -0.421 -4.733 -2.674) 5.452 10.274 ( 0.587 -7.750 0.717) 7.805 10.785 ( -2.529 10.407 -4.524) 11.626 10.896 ( 1.958 10.722 2.331) 11.145 10.994 ( 0.238 6.774 1.354) 6.912 11.036 ( 3.549 8.264 -1.595) 9.134 17.142 ( -0.044 -0.233 -0.183) 0.299 17.184 ( 0.114 -1.431 0.167) 1.445 17.453 ( 0.269 2.683 0.125) 2.699 17.494 ( -0.327 1.988 -0.105) 2.017 17.645 ( 0.030 1.792 0.001) 1.792 17.719 ( -0.360 1.144 -0.156) 1.209 17.855 ( -0.219 -0.375 0.024) 0.435 17.888 ( 0.033 -1.408 0.129) 1.414 30.813 ( -0.009 0.536 -0.057) 0.539 30.841 ( -0.092 0.102 0.102) 0.171 31.175 ( 0.026 0.390 -0.079) 0.399 31.182 ( -0.004 0.194 0.185) 0.268 50.263 ( 0.001 -4.241 -0.130) 4.243 50.543 ( -0.224 -7.212 -0.477) 7.232 50.723 ( 0.754 -17.072 0.195) 17.089 50.905 ( 0.598 -15.869 0.488) 15.888 ======================= Grid point 88 (45/77) ======================= q-point: (-0.40 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -0.968 6.333 3.749) 7.423 1.404 ( 2.387 6.276 5.952) 8.973 1.519 ( 0.592 9.204 0.630) 9.244 1.579 ( 1.416 9.295 4.087) 10.252 1.624 ( -1.695 5.648 -2.130) 6.270 1.651 ( 0.896 1.449 -0.193) 1.714 1.809 ( 2.747 7.721 -3.294) 8.832 1.836 ( -1.347 7.543 -4.904) 9.098 1.886 ( -0.515 5.664 -2.473) 6.202 1.919 ( 2.118 11.020 -2.718) 11.546 1.930 ( -1.508 4.445 -0.297) 4.703 2.029 ( -0.646 4.220 0.925) 4.368 2.070 ( 0.965 3.170 -1.673) 3.712 2.226 ( -2.679 5.254 -1.578) 6.105 2.323 ( 3.034 0.678 2.511) 3.996 2.450 ( -2.006 10.966 1.501) 11.249 2.517 ( -1.427 6.327 -1.744) 6.717 2.524 ( -1.576 2.248 0.109) 2.748 2.605 ( -0.038 2.842 -0.093) 2.844 2.631 ( 0.590 1.768 0.951) 2.093 2.664 ( 0.068 6.435 0.015) 6.435 2.721 ( -0.368 2.241 -0.551) 2.337 2.798 ( -1.676 2.989 0.288) 3.439 2.915 ( 1.517 2.607 -2.016) 3.628 3.042 ( -0.483 -1.542 1.312) 2.081 3.093 ( 0.356 -0.622 1.856) 1.990 3.245 ( -0.218 -1.911 2.522) 3.172 3.626 ( 3.625 -5.800 -0.024) 6.840 3.775 ( -5.978 11.274 -3.871) 13.335 3.888 ( -2.756 8.273 0.325) 8.726 4.249 ( 0.937 6.303 3.196) 7.129 4.344 ( -3.313 7.754 0.516) 8.448 4.760 ( -0.756 13.273 -1.500) 13.379 4.945 ( -1.103 9.950 -0.056) 10.011 5.009 ( 2.730 15.394 -2.033) 15.766 5.174 ( 3.245 6.301 0.023) 7.087 6.040 ( -0.084 2.010 -0.027) 2.012 6.278 ( -0.403 -6.714 0.031) 6.726 6.710 ( -0.122 -5.537 -0.037) 5.538 6.750 ( 0.240 -6.414 0.459) 6.434 7.922 ( -0.467 -1.877 -0.762) 2.079 8.130 ( -0.764 -9.444 0.396) 9.483 8.545 ( 2.192 -2.399 2.547) 4.129 8.585 ( 3.879 -2.388 4.244) 6.226 8.695 ( -3.788 -1.392 -5.618) 6.917 8.868 ( -2.592 -4.550 -3.635) 6.374 9.247 ( 1.226 1.273 1.810) 2.530 9.389 ( -0.086 -1.450 -0.104) 1.457 9.782 ( 2.621 0.439 0.443) 2.694 9.854 ( 2.800 -0.839 5.316) 6.067 10.069 ( 1.567 -5.350 -2.587) 6.146 10.284 ( 0.260 -8.094 1.089) 8.172 10.740 ( -1.767 10.932 -3.611) 11.648 10.917 ( 0.079 11.316 1.104) 11.370 10.960 ( -3.212 6.368 0.548) 7.154 11.075 ( 0.002 8.045 -0.673) 8.073 17.142 ( 0.001 -0.240 -0.178) 0.299 17.184 ( -0.096 -1.425 0.162) 1.437 17.455 ( -0.095 2.693 0.138) 2.698 17.493 ( 0.226 1.988 -0.117) 2.004 17.645 ( 0.002 1.755 0.002) 1.755 17.721 ( 0.570 1.018 -0.166) 1.179 17.851 ( -0.157 -0.196 0.045) 0.255 17.888 ( 0.037 -1.424 0.115) 1.429 30.813 ( 0.037 0.527 -0.060) 0.532 30.841 ( 0.025 0.138 0.104) 0.174 31.176 ( -0.010 0.348 -0.082) 0.357 31.183 ( 0.056 0.189 0.188) 0.272 50.263 ( -0.000 -4.225 -0.129) 4.227 50.535 ( -0.458 -6.876 -0.459) 6.907 50.725 ( -0.591 -17.116 0.192) 17.127 50.910 ( -0.163 -16.112 0.472) 16.120 ======================= Grid point 89 (46/77) ======================= q-point: (-0.20 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -1.309 8.115 3.422) 8.904 1.445 ( 1.803 5.444 4.036) 7.013 1.519 ( -0.874 3.340 -0.953) 3.581 1.606 ( 1.448 11.954 -0.722) 12.063 1.642 ( 1.360 3.144 -0.109) 3.427 1.695 ( 4.690 5.413 2.453) 7.571 1.813 ( -0.653 7.714 -5.042) 9.239 1.858 ( -1.414 8.136 -3.171) 8.845 1.864 ( 2.224 5.133 -1.177) 5.717 1.903 ( -0.717 4.917 0.809) 5.035 1.942 ( -0.663 9.645 -0.186) 9.669 2.009 ( -1.465 5.296 0.552) 5.523 2.048 ( -3.649 3.278 -3.212) 5.863 2.178 ( -1.119 3.912 -4.166) 5.823 2.328 ( -2.968 4.153 0.223) 5.110 2.400 ( -2.522 5.382 -0.216) 5.948 2.484 ( 1.576 3.231 3.403) 4.950 2.542 ( 1.126 10.564 0.497) 10.635 2.618 ( -0.380 6.271 0.928) 6.351 2.634 ( -0.051 5.397 1.504) 5.603 2.677 ( 1.461 0.874 -0.273) 1.724 2.704 ( 0.380 1.247 -0.960) 1.619 2.807 ( 0.960 2.458 3.835) 4.655 2.939 ( 1.566 2.679 -2.657) 4.085 3.045 ( 0.430 -2.145 0.861) 2.351 3.103 ( 0.187 -1.744 3.106) 3.567 3.252 ( 1.098 -0.516 0.968) 1.552 3.591 ( -6.168 9.097 -2.133) 11.196 3.729 ( 0.151 -2.783 -2.275) 3.598 3.825 ( -1.969 0.256 -0.135) 1.990 4.176 ( -6.332 2.657 -3.022) 7.502 4.257 ( -4.734 7.492 2.156) 9.121 4.769 ( 1.365 15.432 0.743) 15.510 4.968 ( 2.495 13.816 3.580) 14.489 5.070 ( 2.853 18.406 -2.473) 18.789 5.233 ( 2.272 10.166 -1.860) 10.581 6.038 ( -0.094 1.950 -0.037) 1.953 6.266 ( -0.665 -4.940 -0.010) 4.985 6.709 ( 0.004 -5.298 0.168) 5.301 6.754 ( 0.149 -5.671 0.294) 5.680 7.916 ( -0.038 -1.555 -0.126) 1.561 8.111 ( -0.891 -8.091 0.549) 8.158 8.547 ( -1.725 -1.289 -2.039) 2.966 8.621 ( -3.351 -2.960 -5.527) 7.109 8.675 ( 4.672 -1.603 5.075) 7.082 8.866 ( 2.116 -5.088 2.305) 5.973 9.250 ( -0.865 0.851 -0.779) 1.441 9.387 ( 0.003 -1.652 0.060) 1.654 9.836 ( 3.108 -2.446 0.451) 3.980 9.966 ( 5.476 -3.617 3.831) 7.599 10.112 ( 3.362 -4.803 -1.526) 6.058 10.273 ( -1.775 -8.671 -0.310) 8.856 10.724 ( 0.546 11.537 -0.855) 11.581 10.886 ( -3.677 7.004 0.934) 7.966 10.908 ( -0.721 10.728 -0.521) 10.765 11.041 ( -3.018 7.192 -1.075) 7.873 17.142 ( 0.056 -0.309 -0.129) 0.340 17.181 ( -0.183 -1.236 0.121) 1.256 17.451 ( -0.283 2.677 -0.056) 2.693 17.500 ( 0.414 1.709 0.055) 1.759 17.645 ( -0.028 1.698 -0.024) 1.698 17.736 ( 0.773 0.253 -0.444) 0.927 17.851 ( 0.115 -0.147 0.363) 0.408 17.889 ( -0.036 -1.407 0.079) 1.410 30.814 ( 0.034 0.450 -0.082) 0.459 30.842 ( 0.112 -0.087 0.081) 0.163 31.176 ( 0.045 0.150 -0.072) 0.172 31.183 ( -0.034 -0.059 0.123) 0.141 50.263 ( 0.018 -3.825 -0.138) 3.827 50.528 ( -0.146 -5.771 0.147) 5.774 50.706 ( -1.142 -15.423 0.150) 15.466 50.901 ( -0.682 -14.959 0.117) 14.975 ======================= Grid point 90 (47/77) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -0.263 5.457 1.071) 5.567 1.510 ( -0.751 0.258 0.713) 1.067 1.542 ( 0.170 2.162 2.995) 3.698 1.646 ( 0.133 -1.871 -0.874) 2.069 1.782 ( 2.977 0.110 1.739) 3.449 1.798 ( -5.167 -1.263 1.930) 5.658 1.907 ( -0.001 6.709 -0.774) 6.754 1.936 ( -0.442 4.944 -2.525) 5.569 1.950 ( 2.443 3.870 -1.500) 4.816 2.030 ( -0.445 6.576 -0.831) 6.643 2.066 ( 0.531 5.137 0.147) 5.166 2.087 ( 0.053 2.463 -0.368) 2.490 2.204 ( -0.973 8.670 -1.466) 8.847 2.285 ( -0.637 5.266 -1.226) 5.444 2.337 ( 0.381 5.426 -0.075) 5.440 2.481 ( 1.488 2.671 -2.654) 4.049 2.582 ( -0.327 1.275 1.739) 2.181 2.645 ( -0.500 0.584 -1.366) 1.567 2.701 ( 0.083 3.981 0.563) 4.022 2.759 ( -1.072 5.161 2.200) 5.712 2.776 ( 2.812 3.124 0.301) 4.214 2.852 ( -0.931 11.655 0.794) 11.719 2.886 ( 0.743 3.953 2.045) 4.512 2.948 ( 0.549 -3.888 2.255) 4.528 2.993 ( 1.521 -1.064 0.846) 2.040 3.029 ( -0.170 -4.022 1.703) 4.371 3.195 ( -1.133 -6.138 -3.458) 7.135 3.509 ( -2.245 -14.677 -3.938) 15.361 3.647 ( -0.341 3.962 -0.473) 4.005 3.737 ( 0.897 -0.590 -0.152) 1.085 4.184 ( 0.481 2.380 -0.820) 2.563 4.253 ( -0.966 0.576 -0.650) 1.299 5.123 ( 1.062 14.238 4.286) 14.907 5.265 ( 0.667 8.736 4.453) 9.828 5.435 ( -0.334 12.944 -3.806) 13.496 5.495 ( -0.672 10.270 -3.188) 10.774 6.085 ( -0.001 2.662 0.037) 2.662 6.192 ( -0.013 -2.886 0.102) 2.887 6.644 ( 0.028 -1.630 0.045) 1.631 6.673 ( -0.050 -2.905 0.047) 2.906 7.905 ( 0.367 -0.094 0.535) 0.656 7.983 ( 0.103 -4.533 0.580) 4.571 8.487 ( -2.336 -0.653 -3.541) 4.292 8.505 ( -2.716 -1.998 -4.286) 5.453 8.738 ( 3.593 -0.413 4.597) 5.849 8.824 ( 2.925 -4.281 3.917) 6.498 9.258 ( -1.124 2.564 -1.604) 3.227 9.352 ( -0.024 -1.807 -0.041) 1.808 9.816 ( 0.701 -3.010 0.308) 3.106 9.859 ( -1.912 -5.515 2.014) 6.174 10.053 ( -1.992 -5.524 -0.670) 5.910 10.090 ( 1.536 -6.520 -1.517) 6.868 10.944 ( 2.915 6.085 2.267) 7.118 10.966 ( 0.870 4.698 2.987) 5.635 11.081 ( -1.176 6.912 -2.721) 7.521 11.109 ( -1.725 5.034 -2.355) 5.820 17.140 ( 0.027 0.086 -0.032) 0.096 17.159 ( -0.012 -0.821 0.036) 0.822 17.492 ( -0.078 1.868 -0.152) 1.876 17.524 ( 0.010 0.353 0.023) 0.354 17.678 ( 0.033 1.648 0.069) 1.649 17.733 ( -0.013 -0.914 -0.146) 0.926 17.851 ( 0.076 -0.046 0.203) 0.222 17.866 ( -0.040 -0.822 -0.005) 0.823 30.824 ( -0.007 0.524 -0.028) 0.525 30.839 ( 0.012 -0.237 0.025) 0.239 31.179 ( 0.045 0.142 -0.032) 0.153 31.181 ( -0.058 0.049 0.030) 0.082 50.229 ( -0.002 0.381 -0.047) 0.384 50.441 ( 0.091 -9.721 0.168) 9.723 50.470 ( 0.021 -1.419 0.056) 1.420 50.650 ( -0.100 -9.821 -0.068) 9.822 ======================= Grid point 91 (48/77) ======================= q-point: ( 0.20 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -0.213 5.413 1.176) 5.544 1.494 ( -0.745 2.204 2.138) 3.160 1.556 ( 0.910 0.133 1.463) 1.728 1.643 ( -0.303 -1.674 -0.257) 1.720 1.735 ( -0.881 3.404 2.850) 4.526 1.828 ( 1.435 0.043 -0.498) 1.519 1.897 ( -1.494 8.101 -0.004) 8.238 1.942 ( 1.268 3.665 -2.772) 4.767 1.996 ( 0.759 6.396 0.060) 6.441 2.013 ( -0.052 4.032 -1.154) 4.194 2.075 ( 0.419 4.787 -0.484) 4.830 2.092 ( 0.344 2.128 -0.396) 2.192 2.186 ( -0.695 9.024 -2.276) 9.333 2.260 ( -1.162 5.485 -1.535) 5.813 2.366 ( 1.955 5.332 0.300) 5.687 2.513 ( 1.950 1.238 -1.624) 2.824 2.559 ( -0.243 -2.247 1.334) 2.624 2.675 ( -0.395 -0.968 -1.268) 1.643 2.690 ( -1.436 3.361 0.198) 3.660 2.724 ( -0.699 5.594 2.426) 6.137 2.794 ( -0.289 5.940 -0.377) 5.959 2.816 ( -1.563 8.398 0.546) 8.560 2.869 ( -2.481 1.066 0.600) 2.766 2.974 ( 1.495 -1.854 1.579) 2.858 3.004 ( -0.138 0.731 -0.320) 0.810 3.080 ( 3.990 -4.217 5.297) 7.859 3.140 ( -3.862 -5.235 -3.116) 7.213 3.433 ( -3.194 -10.730 -2.885) 11.561 3.751 ( 9.815 4.564 -1.064) 10.876 3.859 ( 9.207 -1.017 0.225) 9.266 4.221 ( 3.166 3.358 -1.771) 4.944 4.312 ( 5.993 -0.177 0.326) 6.004 5.106 ( -2.524 12.839 3.756) 13.613 5.226 ( -4.064 8.242 3.734) 9.919 5.370 ( -5.786 10.495 -3.191) 12.402 5.417 ( -6.772 9.586 -3.273) 12.185 6.087 ( 0.195 2.671 0.034) 2.679 6.189 ( -0.290 -2.972 0.095) 2.987 6.643 ( -0.104 -1.707 0.035) 1.710 6.667 ( -0.512 -2.779 0.073) 2.827 7.910 ( 0.028 -0.307 0.209) 0.373 7.986 ( 0.086 -4.727 0.486) 4.753 8.453 ( -0.792 -0.955 -1.251) 1.762 8.468 ( -0.734 -1.927 -1.425) 2.507 8.781 ( 0.421 -0.274 0.943) 1.069 8.864 ( 0.642 -4.273 1.067) 4.451 9.245 ( 0.005 3.253 -0.600) 3.307 9.356 ( 0.344 -1.812 -0.076) 1.846 9.789 ( -2.436 -2.084 0.851) 3.317 9.841 ( -0.584 -4.918 2.579) 5.584 10.007 ( -2.092 -3.240 -1.006) 3.986 10.103 ( 0.064 -7.513 -0.716) 7.548 10.998 ( 0.301 5.994 -0.614) 6.033 11.011 ( 3.103 5.737 3.590) 7.445 11.073 ( 2.467 6.060 -0.091) 6.543 11.104 ( 0.694 4.015 -3.501) 5.372 17.141 ( 0.011 0.086 -0.057) 0.104 17.160 ( 0.041 -0.851 0.049) 0.853 17.493 ( 0.175 1.848 -0.067) 1.858 17.523 ( -0.100 0.443 -0.001) 0.455 17.679 ( 0.052 1.677 0.034) 1.679 17.730 ( -0.218 -0.643 -0.115) 0.688 17.852 ( -0.008 -0.112 0.129) 0.171 17.865 ( 0.000 -0.812 0.030) 0.812 30.824 ( 0.059 0.590 -0.022) 0.594 30.841 ( 0.107 -0.178 0.026) 0.209 31.181 ( 0.155 0.258 -0.068) 0.309 31.183 ( 0.242 0.132 0.078) 0.287 50.224 ( -0.405 0.201 -0.044) 0.455 50.440 ( -0.174 -10.747 0.064) 10.748 50.465 ( -0.518 -1.219 0.041) 1.325 50.644 ( -0.423 -10.106 0.020) 10.115 ======================= Grid point 92 (49/77) ======================= q-point: ( 0.40 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 0.210 4.578 1.541) 4.835 1.487 ( 0.007 3.448 2.933) 4.527 1.572 ( 0.515 -0.467 0.602) 0.919 1.637 ( -0.347 -1.378 -0.163) 1.430 1.758 ( 2.683 6.948 1.822) 7.668 1.838 ( -3.998 8.609 1.451) 9.602 1.853 ( 1.169 2.390 -0.301) 2.678 1.968 ( 0.683 2.672 -1.698) 3.239 1.978 ( -0.406 5.915 -1.926) 6.234 2.033 ( 0.466 3.898 -0.004) 3.926 2.083 ( 0.297 2.593 -0.419) 2.644 2.096 ( 0.060 1.727 -0.315) 1.757 2.184 ( 0.685 12.008 -3.616) 12.559 2.258 ( 1.425 2.960 -1.308) 3.536 2.380 ( -1.283 3.369 0.596) 3.654 2.546 ( 0.711 -0.413 -1.472) 1.687 2.589 ( 2.176 -1.279 1.619) 2.999 2.612 ( -2.397 -1.243 -1.343) 3.016 2.656 ( -2.097 1.884 0.555) 2.873 2.725 ( -0.523 7.839 1.572) 8.012 2.777 ( -1.315 4.769 -1.061) 5.060 2.793 ( -1.156 -1.592 -0.463) 2.021 2.852 ( 1.585 8.647 -0.006) 8.791 2.986 ( -1.617 2.985 -1.266) 3.623 2.998 ( 0.455 -1.786 1.433) 2.335 3.069 ( -2.449 -3.491 -0.207) 4.269 3.147 ( 2.212 -4.852 4.480) 6.964 3.407 ( 0.433 -10.340 -2.208) 10.582 3.943 ( 7.196 5.306 -0.817) 8.978 4.015 ( 4.239 1.677 0.123) 4.560 4.298 ( 4.365 4.956 0.092) 6.605 4.426 ( 4.224 0.372 1.390) 4.462 5.048 ( -3.405 10.537 -0.205) 11.076 5.152 ( -3.025 6.249 0.618) 6.970 5.243 ( -5.121 7.396 -2.101) 9.238 5.282 ( -4.102 7.336 -0.049) 8.405 6.091 ( 0.117 2.665 0.026) 2.668 6.183 ( -0.176 -3.064 0.085) 3.071 6.641 ( -0.050 -1.796 -0.027) 1.797 6.657 ( -0.306 -2.668 0.157) 2.690 7.906 ( -0.380 -0.453 -0.371) 0.698 7.986 ( -0.068 -5.220 0.284) 5.228 8.461 ( 1.690 -1.050 1.821) 2.697 8.479 ( 1.853 -1.955 1.952) 3.326 8.755 ( -2.809 0.056 -3.581) 4.552 8.842 ( -2.678 -4.197 -3.319) 5.984 9.261 ( 1.430 3.057 1.450) 3.673 9.362 ( 0.267 -1.501 0.011) 1.525 9.764 ( 0.080 -0.103 1.666) 1.671 9.817 ( -1.569 -2.953 3.095) 4.556 9.981 ( -0.450 -2.188 -1.151) 2.513 10.107 ( 0.469 -7.884 0.284) 7.903 10.970 ( -1.928 7.764 -3.379) 8.684 11.069 ( 2.002 5.569 3.183) 6.720 11.098 ( -0.396 3.986 -1.445) 4.259 11.156 ( 3.414 3.472 -0.092) 4.870 17.141 ( -0.017 0.108 -0.094) 0.144 17.161 ( 0.034 -0.917 0.065) 0.920 17.498 ( 0.228 1.764 0.085) 1.781 17.521 ( -0.111 0.684 -0.053) 0.695 17.680 ( 0.003 1.663 -0.024) 1.663 17.726 ( -0.132 -0.351 -0.080) 0.383 17.851 ( -0.059 -0.029 0.034) 0.074 17.865 ( 0.022 -0.816 0.072) 0.820 30.825 ( 0.046 0.685 -0.014) 0.687 30.843 ( 0.052 -0.060 0.029) 0.084 31.184 ( 0.128 0.435 -0.051) 0.457 31.188 ( 0.131 0.254 0.081) 0.297 50.217 ( -0.248 -0.099 -0.039) 0.270 50.436 ( -0.217 -10.703 -0.118) 10.706 50.455 ( -0.326 -2.367 0.038) 2.390 50.638 ( -0.165 -10.754 0.159) 10.757 ======================= Grid point 93 (50/77) ======================= q-point: (-0.40 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 0.129 4.283 1.602) 4.575 1.496 ( 0.771 2.833 2.980) 4.184 1.571 ( -0.635 0.204 0.633) 0.920 1.634 ( 0.172 -1.315 -0.486) 1.412 1.756 ( -3.178 7.791 2.427) 8.758 1.825 ( 3.256 8.040 0.323) 8.680 1.886 ( 1.903 2.449 0.585) 3.156 1.957 ( -0.695 4.234 -1.653) 4.598 1.978 ( -0.945 2.441 -2.324) 3.500 2.029 ( -0.508 5.147 0.099) 5.173 2.087 ( -0.033 1.241 -0.420) 1.311 2.095 ( -0.169 2.178 -0.292) 2.204 2.207 ( 1.625 12.804 -4.221) 13.580 2.312 ( 3.096 -0.158 1.276) 3.353 2.322 ( -3.423 3.071 -1.912) 4.980 2.499 ( -3.734 0.622 -0.587) 3.831 2.601 ( -0.936 0.582 0.044) 1.103 2.624 ( 2.170 1.544 -0.273) 2.677 2.647 ( 0.918 2.704 1.076) 3.052 2.715 ( -0.843 -0.533 0.558) 1.143 2.763 ( 2.093 6.712 0.607) 7.057 2.803 ( 0.373 3.171 -1.079) 3.370 2.873 ( 0.079 9.901 -0.724) 9.928 2.954 ( -0.670 1.155 -0.658) 1.488 2.991 ( -1.160 -1.688 1.386) 2.473 3.050 ( -0.035 -2.315 1.132) 2.577 3.177 ( 1.049 -5.270 2.650) 5.992 3.434 ( 2.173 -12.079 -1.952) 12.428 3.940 ( -7.619 5.243 -1.005) 9.303 3.991 ( -5.237 2.438 0.339) 5.787 4.339 ( -2.341 3.664 -0.009) 4.348 4.442 ( -3.140 1.181 1.620) 3.725 4.997 ( 0.353 10.133 -0.475) 10.150 5.112 ( 1.159 5.561 0.144) 5.682 5.264 ( 5.779 9.603 -1.258) 11.278 5.318 ( 6.239 6.351 -0.282) 8.907 6.091 ( -0.115 2.685 0.026) 2.688 6.183 ( 0.192 -3.054 0.085) 3.061 6.640 ( -0.021 -1.724 -0.014) 1.724 6.659 ( 0.402 -2.764 0.145) 2.797 7.899 ( -0.234 -0.328 -0.330) 0.521 7.984 ( -0.144 -5.282 0.248) 5.290 8.510 ( 2.543 -1.041 2.619) 3.797 8.536 ( 3.487 -2.214 3.955) 5.719 8.683 ( -3.809 0.377 -5.457) 6.666 8.780 ( -2.637 -4.080 -3.902) 6.231 9.285 ( 0.622 2.325 1.154) 2.669 9.363 ( -0.199 -1.234 -0.026) 1.250 9.774 ( 0.341 -0.530 1.278) 1.425 9.820 ( 2.367 -2.236 3.592) 4.848 9.987 ( 1.078 -2.293 -1.422) 2.906 10.114 ( -0.036 -7.929 0.481) 7.944 10.933 ( -1.651 7.922 -2.358) 8.429 11.050 ( -3.015 2.382 0.115) 3.844 11.106 ( 0.339 7.282 0.732) 7.326 11.191 ( -0.017 3.288 -0.271) 3.299 17.140 ( -0.021 0.121 -0.091) 0.153 17.161 ( -0.019 -0.929 0.062) 0.931 17.500 ( -0.072 1.725 0.096) 1.729 17.520 ( 0.069 0.749 -0.063) 0.755 17.679 ( -0.052 1.621 -0.023) 1.622 17.726 ( 0.144 -0.424 -0.083) 0.455 17.850 ( -0.046 0.072 0.042) 0.095 17.866 ( 0.024 -0.826 0.066) 0.829 30.826 ( -0.033 0.677 -0.014) 0.678 30.842 ( -0.074 -0.045 0.029) 0.091 31.184 ( -0.133 0.432 -0.048) 0.455 31.188 ( -0.106 0.243 0.078) 0.276 50.217 ( 0.253 -0.100 -0.039) 0.274 50.434 ( 0.067 -9.631 -0.123) 9.632 50.455 ( 0.298 -3.315 0.045) 3.329 50.639 ( 0.319 -10.864 0.156) 10.869 ======================= Grid point 94 (51/77) ======================= q-point: (-0.20 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 0.004 4.929 1.382) 5.119 1.512 ( 0.481 0.995 1.686) 2.016 1.553 ( -1.083 1.738 2.108) 2.939 1.640 ( 0.396 -1.609 -0.901) 1.886 1.733 ( 0.959 4.095 3.052) 5.197 1.871 ( 0.534 2.755 -0.179) 2.812 1.915 ( 1.004 3.245 0.210) 3.403 1.930 ( -3.183 1.888 -2.489) 4.460 1.947 ( -0.441 5.164 -1.540) 5.407 2.027 ( 0.413 6.667 -0.300) 6.686 2.071 ( -1.164 3.100 -0.714) 3.388 2.090 ( -0.270 2.231 -0.309) 2.269 2.222 ( -0.419 9.943 -2.340) 10.223 2.282 ( -0.042 6.176 -2.143) 6.538 2.346 ( -0.202 0.250 1.374) 1.411 2.457 ( 0.195 2.987 -1.542) 3.367 2.585 ( -0.800 3.213 0.796) 3.405 2.661 ( 0.689 0.942 0.179) 1.180 2.682 ( 3.766 1.446 0.783) 4.109 2.716 ( 0.178 2.919 0.303) 2.940 2.776 ( -1.276 3.944 -0.080) 4.146 2.829 ( 2.637 8.525 1.252) 9.011 2.871 ( 0.318 8.284 -0.126) 8.291 2.958 ( -0.504 0.590 0.387) 0.867 2.969 ( 0.153 -3.294 1.548) 3.642 3.046 ( -0.750 -3.053 1.399) 3.441 3.195 ( 0.720 -5.588 -0.282) 5.641 3.484 ( 2.891 -14.403 -2.551) 14.910 3.754 ( -9.139 4.292 -1.207) 10.168 3.842 ( -8.702 -0.271 0.391) 8.715 4.233 ( -5.587 3.026 -1.738) 6.588 4.334 ( -6.264 0.366 0.225) 6.278 5.062 ( 4.448 12.909 3.026) 13.985 5.196 ( 5.419 7.646 3.437) 9.982 5.385 ( 5.279 12.086 -3.140) 13.557 5.446 ( 5.442 8.781 -2.225) 10.567 6.087 ( -0.199 2.707 0.034) 2.715 6.189 ( 0.279 -2.950 0.094) 2.965 6.641 ( 0.149 -1.629 0.036) 1.636 6.668 ( 0.453 -2.893 0.071) 2.929 7.899 ( 0.214 -0.117 0.199) 0.315 7.982 ( -0.016 -4.859 0.452) 4.880 8.528 ( -1.073 -0.549 -2.017) 2.350 8.564 ( -2.338 -2.467 -3.804) 5.101 8.659 ( 3.123 0.348 3.398) 4.629 8.769 ( 1.772 -4.511 1.757) 5.155 9.281 ( -0.929 2.082 -0.609) 2.360 9.357 ( -0.385 -1.457 0.002) 1.507 9.791 ( 1.324 -1.548 0.957) 2.250 9.870 ( 1.317 -5.019 2.513) 5.765 10.026 ( 2.972 -3.336 -0.933) 4.564 10.100 ( -1.400 -7.485 -0.840) 7.661 10.914 ( 0.106 7.229 0.260) 7.234 10.987 ( -2.797 3.354 1.220) 4.535 11.099 ( -0.800 7.279 -0.867) 7.374 11.161 ( -2.618 4.092 -1.243) 5.015 17.140 ( 0.006 0.109 -0.054) 0.122 17.160 ( -0.048 -0.871 0.046) 0.874 17.496 ( -0.252 1.807 -0.075) 1.826 17.523 ( 0.135 0.527 0.007) 0.544 17.678 ( -0.038 1.614 0.028) 1.614 17.731 ( 0.230 -0.783 -0.111) 0.823 17.850 ( 0.027 0.081 0.126) 0.152 17.866 ( -0.010 -0.839 0.034) 0.840 30.824 ( -0.063 0.578 -0.023) 0.582 30.840 ( -0.100 -0.154 0.027) 0.185 31.181 ( -0.185 0.283 -0.040) 0.341 31.184 ( -0.220 0.084 0.051) 0.241 50.224 ( 0.407 0.196 -0.043) 0.454 50.437 ( 0.231 -9.279 0.058) 9.282 50.464 ( 0.521 -2.476 0.046) 2.531 50.647 ( 0.364 -10.288 0.020) 10.294 ======================= Grid point 95 (52/77) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -0.158 -1.684 1.086) 2.010 1.498 ( -0.158 1.684 1.086) 2.010 1.593 ( -0.242 -2.998 1.278) 3.268 1.593 ( -0.242 2.998 1.278) 3.268 1.781 ( -0.447 -0.261 2.608) 2.659 1.781 ( -0.447 0.261 2.608) 2.659 1.962 ( 0.560 -0.573 -2.372) 2.504 1.962 ( 0.560 0.573 -2.372) 2.504 2.062 ( 0.465 -3.781 -0.001) 3.809 2.062 ( 0.465 3.781 -0.001) 3.809 2.112 ( -0.114 -0.766 0.104) 0.781 2.112 ( -0.114 0.766 0.104) 0.781 2.307 ( -0.281 -2.696 -0.473) 2.751 2.307 ( -0.281 2.696 -0.473) 2.751 2.471 ( 0.580 -4.495 -2.624) 5.237 2.471 ( 0.580 4.495 -2.624) 5.237 2.631 ( -0.419 -3.127 -1.614) 3.544 2.631 ( -0.419 3.127 -1.614) 3.544 2.787 ( -2.354 -4.614 2.620) 5.805 2.787 ( -2.354 4.614 2.620) 5.805 2.812 ( 3.098 -1.735 1.243) 3.762 2.812 ( 3.098 1.735 1.243) 3.762 2.953 ( -0.763 -1.297 1.657) 2.238 2.953 ( -0.763 1.297 1.657) 2.238 3.049 ( -0.376 -7.417 -1.733) 7.626 3.049 ( -0.376 7.417 -1.733) 7.626 3.196 ( 0.432 -15.852 -1.150) 15.900 3.196 ( 0.432 15.852 -1.150) 15.900 3.707 ( -0.024 -2.144 -0.204) 2.154 3.707 ( -0.024 2.145 -0.204) 2.154 4.230 ( -0.369 -2.230 -1.064) 2.498 4.230 ( -0.369 2.230 -1.064) 2.498 5.314 ( 0.868 -3.975 4.557) 6.108 5.314 ( 0.868 3.975 4.557) 6.109 5.587 ( -0.542 -1.638 -3.678) 4.063 5.587 ( -0.542 1.638 -3.678) 4.063 6.138 ( -0.022 -2.635 0.078) 2.636 6.138 ( -0.022 2.635 0.078) 2.636 6.637 ( -0.003 -0.770 0.011) 0.770 6.637 ( -0.003 0.770 0.011) 0.770 7.921 ( 0.226 -1.814 0.577) 1.917 7.921 ( 0.226 1.814 0.577) 1.917 8.482 ( -2.589 -0.316 -3.944) 4.729 8.482 ( -2.589 0.316 -3.944) 4.729 8.756 ( 3.293 -2.301 4.191) 5.806 8.756 ( 3.293 2.301 4.191) 5.806 9.311 ( -0.412 -2.438 -0.630) 2.552 9.311 ( -0.412 2.438 -0.630) 2.552 9.791 ( -0.764 -0.983 0.977) 1.582 9.791 ( -0.764 0.983 0.977) 1.582 10.006 ( -0.172 -1.190 -1.071) 1.610 10.006 ( -0.172 1.190 -1.071) 1.610 11.011 ( 1.835 -0.488 2.616) 3.233 11.011 ( 1.835 0.488 2.616) 3.233 11.157 ( -1.417 -0.598 -2.476) 2.915 11.157 ( -1.417 0.598 -2.476) 2.915 17.146 ( 0.007 -0.483 0.004) 0.483 17.146 ( 0.007 0.483 0.004) 0.483 17.520 ( -0.041 -0.816 -0.090) 0.822 17.520 ( -0.041 0.816 -0.090) 0.822 17.709 ( 0.045 -1.431 0.065) 1.434 17.709 ( 0.045 1.431 0.065) 1.434 17.854 ( -0.010 -0.342 0.023) 0.342 17.854 ( -0.010 0.342 0.023) 0.343 30.833 ( 0.001 -0.404 0.002) 0.404 30.833 ( 0.001 0.404 0.002) 0.404 31.181 ( -0.003 -0.055 -0.003) 0.055 31.181 ( -0.003 0.055 -0.003) 0.055 50.285 ( -0.002 -5.347 0.009) 5.347 50.285 ( -0.002 5.347 0.009) 5.347 50.506 ( 0.003 -4.569 0.016) 4.569 50.506 ( 0.003 4.569 0.016) 4.569 ======================= Grid point 97 (53/77) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -0.177 -1.962 0.950) 2.187 1.495 ( -0.177 1.962 0.950) 2.187 1.591 ( 0.038 -3.035 1.311) 3.307 1.591 ( 0.038 3.035 1.311) 3.307 1.801 ( 2.053 -2.653 1.714) 3.767 1.801 ( 2.053 2.653 1.714) 3.767 1.971 ( 0.339 -0.739 -1.395) 1.615 1.971 ( 0.339 0.739 -1.395) 1.615 2.073 ( 0.355 -2.105 -0.100) 2.137 2.073 ( 0.355 2.105 -0.100) 2.137 2.103 ( -0.599 -1.159 0.091) 1.308 2.103 ( -0.599 1.159 0.091) 1.308 2.308 ( 0.396 -3.526 -1.197) 3.744 2.308 ( 0.396 3.526 -1.197) 3.744 2.481 ( 0.328 -5.102 -2.165) 5.552 2.481 ( 0.328 5.102 -2.165) 5.552 2.600 ( -1.828 -5.296 -1.489) 5.797 2.600 ( -1.828 5.296 -1.489) 5.797 2.736 ( -3.042 -2.471 2.272) 4.530 2.736 ( -3.042 2.471 2.272) 4.530 2.846 ( 0.488 -2.760 0.985) 2.971 2.846 ( 0.488 2.760 0.985) 2.971 2.965 ( 1.025 -5.769 2.167) 6.247 2.965 ( 1.025 5.769 2.167) 6.247 3.034 ( -0.448 -3.891 -1.197) 4.096 3.034 ( -0.448 3.891 -1.197) 4.096 3.185 ( -0.993 -13.130 -1.466) 13.249 3.185 ( -0.993 13.130 -1.466) 13.249 3.820 ( 10.128 -2.632 -0.071) 10.465 3.820 ( 10.128 2.632 -0.071) 10.465 4.279 ( 4.889 -2.630 -0.857) 5.618 4.279 ( 4.889 2.630 -0.857) 5.618 5.275 ( -4.356 -3.372 4.157) 6.901 5.275 ( -4.356 3.372 4.157) 6.901 5.500 ( -7.671 -1.566 -3.554) 8.598 5.500 ( -7.671 1.566 -3.554) 8.598 6.138 ( -0.021 -2.387 0.061) 2.388 6.138 ( -0.021 2.387 0.061) 2.388 6.634 ( -0.254 -0.635 0.013) 0.684 6.634 ( -0.254 0.635 0.013) 0.684 7.922 ( -0.110 -1.730 0.374) 1.774 7.922 ( -0.110 1.730 0.374) 1.774 8.445 ( -0.800 -0.316 -1.308) 1.566 8.445 ( -0.800 0.316 -1.308) 1.566 8.799 ( 0.589 -2.149 0.879) 2.396 8.799 ( 0.589 2.149 0.879) 2.396 9.310 ( 0.282 -2.934 -0.289) 2.962 9.310 ( 0.282 2.934 -0.289) 2.962 9.776 ( -0.546 -1.272 1.578) 2.099 9.776 ( -0.546 1.272 1.578) 2.099 9.997 ( -0.562 -2.570 -0.776) 2.743 9.997 ( -0.562 2.570 -0.776) 2.743 11.065 ( 2.816 -0.459 2.205) 3.606 11.065 ( 2.816 0.460 2.205) 3.606 11.139 ( 0.070 -0.666 -2.443) 2.533 11.139 ( 0.070 0.667 -2.443) 2.533 17.146 ( 0.014 -0.473 -0.003) 0.473 17.146 ( 0.014 0.473 -0.003) 0.473 17.520 ( 0.076 -0.768 -0.048) 0.773 17.520 ( 0.076 0.768 -0.048) 0.773 17.710 ( 0.010 -1.353 0.023) 1.353 17.710 ( 0.010 1.353 0.023) 1.353 17.854 ( 0.004 -0.312 0.032) 0.314 17.854 ( 0.004 0.312 0.032) 0.314 30.835 ( 0.142 -0.433 0.003) 0.456 30.835 ( 0.142 0.433 0.003) 0.456 31.185 ( 0.286 -0.057 0.001) 0.292 31.185 ( 0.286 0.057 0.001) 0.292 50.279 ( -0.565 -5.379 0.008) 5.409 50.279 ( -0.565 5.379 0.008) 5.409 50.497 ( -0.754 -4.533 0.012) 4.596 50.497 ( -0.754 4.533 0.012) 4.596 ======================= Grid point 99 (54/77) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 0.050 -2.331 0.870) 2.489 1.494 ( 0.050 2.331 0.870) 2.489 1.594 ( 0.181 -2.492 1.183) 2.764 1.594 ( 0.181 2.492 1.183) 2.764 1.848 ( 2.305 -1.914 0.497) 3.037 1.848 ( 2.305 1.914 0.497) 3.037 1.967 ( -0.869 -3.065 0.422) 3.214 1.967 ( -0.869 3.065 0.422) 3.214 2.067 ( -0.674 -2.385 -0.450) 2.519 2.067 ( -0.674 2.385 -0.450) 2.519 2.099 ( 0.064 -1.235 0.084) 1.240 2.099 ( 0.064 1.235 0.084) 1.240 2.318 ( 0.535 -3.498 -2.510) 4.339 2.318 ( 0.535 3.498 -2.510) 4.339 2.469 ( -1.151 -8.635 -2.164) 8.976 2.469 ( -1.151 8.635 -2.164) 8.976 2.594 ( 1.067 -2.730 -0.209) 2.939 2.594 ( 1.067 2.730 -0.209) 2.939 2.678 ( -2.476 -3.432 0.952) 4.338 2.678 ( -2.476 3.433 0.952) 4.338 2.852 ( 0.562 -2.202 1.672) 2.822 2.852 ( 0.562 2.202 1.672) 2.822 2.958 ( -1.326 -6.137 1.706) 6.506 2.958 ( -1.326 6.137 1.706) 6.506 3.045 ( 0.925 -1.828 0.463) 2.100 3.045 ( 0.925 1.828 0.463) 2.100 3.173 ( -0.098 -11.845 -2.443) 12.095 3.173 ( -0.098 11.845 -2.443) 12.095 4.011 ( 6.588 -1.772 0.072) 6.822 4.011 ( 6.588 1.773 0.072) 6.822 4.384 ( 4.702 -3.764 0.504) 6.044 4.384 ( 4.702 3.764 0.504) 6.044 5.185 ( -4.444 -2.833 0.431) 5.288 5.185 ( -4.444 2.833 0.431) 5.288 5.343 ( -5.341 -1.461 -1.029) 5.632 5.343 ( -5.341 1.461 -1.029) 5.632 6.137 ( -0.014 -2.034 0.037) 2.034 6.137 ( -0.014 2.034 0.037) 2.034 6.629 ( -0.164 -0.390 0.018) 0.423 6.629 ( -0.164 0.390 0.018) 0.423 7.918 ( -0.314 -1.816 0.005) 1.843 7.918 ( -0.314 1.816 0.005) 1.843 8.455 ( 1.721 -0.441 1.905) 2.605 8.455 ( 1.721 0.441 1.905) 2.605 8.777 ( -2.590 -2.222 -3.474) 4.869 8.777 ( -2.590 2.222 -3.474) 4.869 9.321 ( 0.759 -2.705 0.552) 2.863 9.321 ( 0.759 2.705 0.552) 2.863 9.773 ( 0.118 -1.271 2.157) 2.507 9.773 ( 0.118 1.271 2.157) 2.507 9.990 ( -0.002 -3.328 -0.169) 3.332 9.990 ( -0.002 3.328 -0.169) 3.332 11.081 ( -1.058 -3.002 -1.753) 3.634 11.081 ( -1.058 3.002 -1.753) 3.634 11.172 ( 2.435 -1.857 0.964) 3.211 11.172 ( 2.435 1.857 0.964) 3.211 17.147 ( 0.002 -0.487 -0.015) 0.488 17.147 ( 0.002 0.487 -0.015) 0.488 17.522 ( 0.090 -0.594 0.019) 0.601 17.522 ( 0.090 0.594 0.019) 0.601 17.709 ( -0.040 -1.259 -0.047) 1.261 17.709 ( -0.040 1.259 -0.047) 1.261 17.854 ( 0.012 -0.331 0.046) 0.334 17.854 ( 0.012 0.331 0.046) 0.334 30.837 ( 0.087 -0.463 0.005) 0.471 30.837 ( 0.087 0.463 0.005) 0.471 31.190 ( 0.181 -0.077 0.007) 0.197 31.190 ( 0.181 0.078 0.007) 0.197 50.269 ( -0.348 -5.431 0.006) 5.442 50.269 ( -0.348 5.431 0.006) 5.442 50.484 ( -0.470 -4.625 0.006) 4.649 50.484 ( -0.470 4.625 0.006) 4.649 ======================= Grid point 101 (55/77) ======================= q-point: (-0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.133 -2.327 0.887) 2.494 1.496 ( 0.133 2.327 0.887) 2.494 1.597 ( 0.049 -2.147 1.155) 2.439 1.597 ( 0.049 2.147 1.155) 2.439 1.865 ( -1.219 -2.501 0.563) 2.839 1.865 ( -1.219 2.501 0.563) 2.839 1.950 ( -0.265 -2.673 0.392) 2.715 1.950 ( -0.265 2.673 0.392) 2.715 2.060 ( -0.025 -3.425 -0.518) 3.464 2.060 ( -0.025 3.425 -0.518) 3.464 2.100 ( 0.129 -1.659 0.074) 1.665 2.100 ( 0.129 1.659 0.074) 1.665 2.320 ( -0.167 -0.962 -2.228) 2.432 2.320 ( -0.167 0.963 -2.228) 2.432 2.457 ( 0.038 -8.700 -2.203) 8.975 2.457 ( 0.038 8.700 -2.203) 8.975 2.616 ( 0.902 -2.589 -1.155) 2.975 2.616 ( 0.902 2.589 -1.155) 2.975 2.657 ( 0.788 -0.319 1.603) 1.815 2.657 ( 0.788 0.319 1.603) 1.815 2.874 ( 0.665 -2.084 1.762) 2.809 2.874 ( 0.665 2.084 1.762) 2.809 2.939 ( 0.084 -4.621 1.773) 4.950 2.939 ( 0.084 4.621 1.773) 4.950 3.053 ( -0.174 -3.118 0.433) 3.153 3.053 ( -0.174 3.118 0.433) 3.153 3.174 ( 0.155 -12.991 -2.467) 13.224 3.174 ( 0.155 12.991 -2.467) 13.224 4.001 ( -7.147 -1.232 0.067) 7.253 4.001 ( -7.147 1.232 0.067) 7.253 4.411 ( -3.225 -3.317 0.544) 4.658 4.411 ( -3.225 3.317 0.544) 4.658 5.137 ( 1.801 -3.180 0.122) 3.657 5.137 ( 1.801 3.180 0.122) 3.657 5.375 ( 7.019 -1.268 -0.754) 7.172 5.375 ( 7.019 1.268 -0.754) 7.172 6.138 ( 0.041 -2.038 0.036) 2.038 6.138 ( 0.041 2.038 0.036) 2.038 6.629 ( 0.165 -0.440 0.018) 0.470 6.629 ( 0.165 0.440 0.018) 0.470 7.913 ( -0.077 -1.948 0.008) 1.950 7.913 ( -0.077 1.948 0.008) 1.950 8.506 ( 2.907 -0.673 3.134) 4.327 8.506 ( 2.907 0.673 3.134) 4.327 8.713 ( -3.139 -2.536 -4.576) 6.101 8.713 ( -3.139 2.536 -4.576) 6.101 9.331 ( 0.083 -2.067 0.427) 2.112 9.331 ( 0.083 2.067 0.427) 2.112 9.781 ( 0.607 -1.340 2.118) 2.579 9.781 ( 0.607 1.341 2.118) 2.579 9.996 ( 0.513 -3.412 -0.118) 3.452 9.996 ( 0.513 3.412 -0.118) 3.452 11.044 ( -2.311 -3.053 -1.238) 4.025 11.044 ( -2.311 3.053 -1.238) 4.025 11.201 ( 0.333 -2.197 0.432) 2.264 11.201 ( 0.333 2.197 0.432) 2.264 17.147 ( -0.013 -0.506 -0.015) 0.506 17.147 ( -0.013 0.506 -0.015) 0.506 17.523 ( -0.020 -0.518 0.019) 0.519 17.523 ( -0.020 0.518 0.019) 0.519 17.708 ( -0.034 -1.274 -0.047) 1.275 17.708 ( -0.034 1.274 -0.047) 1.275 17.854 ( 0.002 -0.363 0.046) 0.366 17.854 ( 0.002 0.363 0.046) 0.366 30.837 ( -0.089 -0.455 0.005) 0.463 30.837 ( -0.089 0.455 0.005) 0.463 31.190 ( -0.176 -0.082 0.007) 0.194 31.190 ( -0.176 0.082 0.007) 0.194 50.269 ( 0.350 -5.433 0.006) 5.445 50.269 ( 0.350 5.433 0.006) 5.445 50.483 ( 0.464 -4.713 0.006) 4.736 50.483 ( 0.464 4.713 0.006) 4.736 ======================= Grid point 103 (56/77) ======================= q-point: (-0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.060 -1.983 1.002) 2.223 1.499 ( 0.060 1.983 1.002) 2.223 1.597 ( -0.146 -2.438 1.196) 2.720 1.597 ( -0.146 2.438 1.196) 2.720 1.817 ( -2.885 -4.215 2.262) 5.586 1.817 ( -2.885 4.215 2.262) 5.586 1.954 ( 0.376 -0.198 -1.931) 1.977 1.954 ( 0.376 0.198 -1.931) 1.977 2.059 ( -0.062 -3.711 -0.091) 3.712 2.059 ( -0.062 3.711 -0.091) 3.712 2.107 ( 0.474 -1.295 0.091) 1.382 2.107 ( 0.474 1.295 0.091) 1.382 2.315 ( -0.342 -1.609 -0.776) 1.819 2.315 ( -0.342 1.609 -0.776) 1.819 2.461 ( 0.449 -5.875 -2.510) 6.405 2.461 ( 0.449 5.875 -2.510) 6.405 2.626 ( 0.448 -3.952 -1.770) 4.353 2.626 ( 0.448 3.952 -1.770) 4.353 2.718 ( 4.762 -2.165 1.680) 5.494 2.718 ( 4.762 2.165 1.680) 5.494 2.848 ( -2.739 -3.918 2.049) 5.200 2.848 ( -2.739 3.918 2.049) 5.200 2.964 ( 0.748 -1.429 1.785) 2.406 2.964 ( 0.748 1.429 1.785) 2.406 3.048 ( 0.042 -6.569 -0.838) 6.622 3.048 ( 0.042 6.569 -0.838) 6.622 3.179 ( 0.685 -15.258 -1.673) 15.364 3.179 ( 0.685 15.258 -1.673) 15.364 3.815 ( -9.518 -2.182 -0.083) 9.765 3.815 ( -9.518 2.182 -0.083) 9.765 4.298 ( -6.024 -3.199 -0.873) 6.876 4.298 ( -6.024 3.199 -0.873) 6.876 5.237 ( 6.095 -3.746 3.409) 7.925 5.237 ( 6.095 3.746 3.409) 7.925 5.524 ( 6.585 -1.522 -2.772) 7.305 5.524 ( 6.585 1.522 -2.772) 7.305 6.138 ( 0.011 -2.396 0.059) 2.397 6.138 ( 0.011 2.396 0.059) 2.397 6.634 ( 0.253 -0.685 0.014) 0.731 6.634 ( 0.253 0.685 0.014) 0.731 7.915 ( 0.250 -1.944 0.351) 1.991 7.915 ( 0.250 1.944 0.351) 1.991 8.530 ( -1.275 -0.879 -2.465) 2.911 8.530 ( -1.275 0.879 -2.465) 2.911 8.693 ( 1.953 -2.937 2.060) 4.085 8.693 ( 1.953 2.937 2.060) 4.085 9.324 ( -0.707 -1.970 -0.271) 2.110 9.324 ( -0.707 1.970 -0.271) 2.110 9.794 ( 0.420 -2.108 1.587) 2.672 9.794 ( 0.420 2.108 1.587) 2.672 10.005 ( 0.281 -1.717 -0.799) 1.915 10.005 ( 0.281 1.717 -0.799) 1.915 11.005 ( -1.231 -1.782 0.812) 2.313 11.005 ( -1.231 1.782 0.812) 2.313 11.188 ( -1.435 -1.548 -1.056) 2.360 11.188 ( -1.435 1.548 -1.056) 2.360 17.146 ( -0.009 -0.503 -0.003) 0.503 17.146 ( -0.009 0.503 -0.003) 0.503 17.521 ( -0.101 -0.680 -0.049) 0.689 17.521 ( -0.101 0.680 -0.049) 0.689 17.708 ( 0.019 -1.384 0.023) 1.384 17.708 ( 0.019 1.384 0.023) 1.384 17.854 ( -0.012 -0.375 0.032) 0.377 17.854 ( -0.012 0.375 0.032) 0.377 30.835 ( -0.142 -0.419 0.003) 0.443 30.835 ( -0.142 0.419 0.003) 0.443 31.185 ( -0.288 -0.090 0.001) 0.302 31.185 ( -0.288 0.090 0.001) 0.302 50.279 ( 0.564 -5.382 0.008) 5.411 50.279 ( 0.564 5.382 0.008) 5.411 50.497 ( 0.755 -4.680 0.012) 4.740 50.497 ( 0.755 4.680 0.012) 4.740 ======================= Grid point 130 (57/77) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( -0.000 0.000 0.000) 0.000 0.506 ( 0.000 0.000 -0.000) 0.000 0.664 ( -0.000 0.000 0.000) 0.000 0.845 ( -0.000 0.000 0.000) 0.000 1.213 ( -0.000 0.000 -0.000) 0.000 1.270 ( -0.000 0.000 -0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.319 ( -0.000 0.000 0.000) 0.000 1.412 ( -0.000 0.000 0.000) 0.000 1.429 ( -0.000 0.000 -0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.813 ( -0.000 0.000 -0.000) 0.000 1.831 ( -0.000 0.000 0.000) 0.000 1.854 ( -0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.984 ( -0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.463 ( -0.000 0.000 0.000) 0.000 2.622 ( -0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.680 ( -0.000 0.000 0.000) 0.000 2.720 ( -0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.869 ( -0.000 0.000 -0.000) 0.000 2.925 ( -0.000 0.000 0.000) 0.000 3.245 ( -0.000 0.000 0.000) 0.000 3.870 ( -0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.423 ( -0.000 0.000 0.000) 0.000 4.590 ( -0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 5.313 ( -0.000 0.000 0.000) 0.000 6.057 ( -0.000 0.000 0.000) 0.000 6.597 ( -0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 8.358 ( -0.000 0.000 0.000) 0.000 8.438 ( -0.000 0.000 0.000) 0.000 8.512 ( 0.000 0.000 0.000) 0.000 8.552 ( -0.000 0.000 0.000) 0.000 8.634 ( -0.000 0.000 0.000) 0.000 8.953 ( -0.000 0.000 0.000) 0.000 9.401 ( -0.000 0.000 0.000) 0.000 9.444 ( 0.000 0.000 0.000) 0.000 9.455 ( -0.000 0.000 0.000) 0.000 9.481 ( -0.000 0.000 0.000) 0.000 9.664 ( -0.000 0.000 0.000) 0.000 10.045 ( 0.000 0.000 0.000) 0.000 10.342 ( -0.000 0.000 0.000) 0.000 10.592 ( 0.000 0.000 0.000) 0.000 10.720 ( -0.000 0.000 0.000) 0.000 11.337 ( 0.000 0.000 0.000) 0.000 17.214 ( -0.000 0.000 0.000) 0.000 17.261 ( 0.000 0.000 0.000) 0.000 17.266 ( -0.000 0.000 0.000) 0.000 17.374 ( -0.000 0.000 0.000) 0.000 17.488 ( -0.000 0.000 0.000) 0.000 17.541 ( -0.000 0.000 0.000) 0.000 17.970 ( -0.000 0.000 0.000) 0.000 17.985 ( 0.000 0.000 0.000) 0.000 30.815 ( -0.000 0.000 0.000) 0.000 30.898 ( -0.000 0.000 0.000) 0.000 31.212 ( -0.000 0.000 0.000) 0.000 31.243 ( 0.000 0.000 0.000) 0.000 50.606 ( -0.000 0.000 0.000) 0.000 51.349 ( -0.000 0.000 0.000) 0.000 51.637 ( -0.000 0.000 0.000) 0.000 52.020 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 132 (58/77) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 13.805 0.000 -13.097) 19.029 0.623 ( 10.080 0.000 5.811) 11.635 0.746 ( 8.191 0.000 -6.699) 10.582 0.854 ( 2.190 0.000 8.577) 8.852 1.245 ( -1.537 0.000 -3.999) 4.284 1.272 ( 5.012 0.000 -7.224) 8.793 1.309 ( -2.339 0.000 3.679) 4.360 1.377 ( -2.194 0.000 -2.953) 3.679 1.430 ( 8.548 0.000 10.773) 13.752 1.466 ( 4.244 0.000 1.122) 4.390 1.519 ( 4.651 0.000 -7.310) 8.664 1.536 ( -10.769 0.000 3.611) 11.359 1.713 ( 1.187 0.000 -5.421) 5.550 1.745 ( 2.715 0.000 -0.475) 2.756 1.836 ( -0.312 0.000 -1.651) 1.680 1.851 ( -1.804 0.000 2.248) 2.883 2.007 ( 1.076 0.000 0.306) 1.118 2.059 ( 5.759 0.000 -0.024) 5.759 2.282 ( -5.076 0.000 3.293) 6.050 2.398 ( 2.426 0.000 -0.843) 2.568 2.407 ( -0.475 0.000 0.387) 0.613 2.511 ( -0.428 0.000 1.131) 1.209 2.560 ( -7.580 0.000 5.655) 9.457 2.608 ( -0.620 0.000 -0.233) 0.663 2.645 ( 1.058 0.000 -0.043) 1.059 2.742 ( -1.570 0.000 -0.349) 1.608 2.798 ( -3.221 0.000 -5.694) 6.542 2.849 ( -0.298 0.000 7.160) 7.166 2.929 ( 2.409 0.000 0.731) 2.518 3.246 ( 0.106 0.000 0.015) 0.107 3.843 ( -5.686 0.000 -2.425) 6.182 4.004 ( -2.371 0.000 -4.866) 5.413 4.387 ( -1.399 0.000 0.734) 1.580 4.582 ( -0.774 0.000 -3.244) 3.335 4.803 ( -0.244 0.000 8.731) 8.735 5.310 ( -0.085 0.000 -0.764) 0.769 6.063 ( 0.995 0.000 0.672) 1.201 6.732 ( 10.240 0.000 3.727) 10.898 7.295 ( -0.742 0.000 0.539) 0.917 7.438 ( -3.688 0.000 -13.348) 13.848 8.344 ( -1.304 0.000 -0.787) 1.523 8.443 ( 0.464 0.000 0.057) 0.467 8.512 ( -0.062 0.000 -0.312) 0.318 8.557 ( 0.421 0.000 0.355) 0.551 8.639 ( 0.446 0.000 -0.100) 0.457 9.015 ( 5.945 0.000 8.268) 10.183 9.440 ( -0.329 0.000 -0.081) 0.339 9.455 ( 0.025 0.000 0.145) 0.147 9.476 ( -0.412 0.000 -0.067) 0.417 9.526 ( 11.101 0.000 -1.977) 11.276 9.661 ( -0.247 0.000 0.003) 0.247 10.051 ( 0.059 0.000 -0.162) 0.173 10.174 ( -13.815 0.000 -2.319) 14.008 10.489 ( -9.044 0.000 -0.109) 9.045 10.648 ( -5.102 0.000 -2.303) 5.598 11.239 ( -8.221 0.000 -1.029) 8.285 17.194 ( -1.410 0.000 0.295) 1.440 17.260 ( -0.016 0.000 0.017) 0.024 17.266 ( -0.082 0.000 -0.019) 0.084 17.372 ( -0.593 0.000 2.049) 2.133 17.488 ( 0.037 0.000 0.006) 0.038 17.540 ( -0.098 0.000 -0.004) 0.098 17.919 ( -1.999 0.000 -2.016) 2.839 18.011 ( 0.262 0.000 -0.794) 0.836 30.814 ( -0.056 0.000 0.053) 0.077 30.909 ( 0.787 0.000 -0.039) 0.788 31.226 ( 0.941 0.000 -0.048) 0.942 31.245 ( 0.170 0.000 0.095) 0.195 50.614 ( 0.660 0.000 -0.296) 0.723 51.243 ( -2.160 0.000 -12.059) 12.251 51.927 ( 16.928 0.000 4.372) 17.484 52.100 ( 6.465 0.000 3.282) 7.250 ======================= Grid point 133 (59/77) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 3.570 0.000 -8.911) 9.600 0.810 ( 6.528 0.000 4.270) 7.800 0.965 ( 13.856 0.000 -7.050) 15.546 0.984 ( 8.652 0.000 8.293) 11.985 1.171 ( -5.521 0.000 -4.377) 7.046 1.219 ( -6.394 0.000 -2.206) 6.764 1.250 ( -4.751 0.000 5.086) 6.960 1.254 ( -11.274 0.000 6.346) 12.937 1.406 ( -0.495 0.000 0.184) 0.528 1.534 ( 7.555 0.000 -3.513) 8.332 1.642 ( 4.202 0.000 0.574) 4.241 1.747 ( 2.087 0.000 -6.263) 6.601 1.752 ( 14.068 0.000 -6.795) 15.623 1.802 ( -2.706 0.000 4.815) 5.524 1.811 ( 2.770 0.000 -3.257) 4.275 1.838 ( 2.728 0.000 1.113) 2.947 2.011 ( -0.630 0.000 0.821) 1.035 2.150 ( 2.769 0.000 -0.042) 2.769 2.195 ( -20.034 0.000 7.807) 21.501 2.278 ( 7.021 0.000 -1.136) 7.113 2.396 ( -0.507 0.000 0.248) 0.564 2.466 ( 0.260 0.000 3.471) 3.481 2.551 ( -5.700 0.000 0.916) 5.774 2.595 ( -3.832 0.000 -1.453) 4.098 2.600 ( -0.230 0.000 -0.161) 0.281 2.661 ( 0.483 0.000 -0.013) 0.483 2.752 ( -1.543 0.000 -1.071) 1.878 2.953 ( 2.976 0.000 0.930) 3.118 3.037 ( 10.093 0.000 3.760) 10.771 3.248 ( 0.065 0.000 0.009) 0.066 3.609 ( -13.267 0.000 -6.043) 14.579 4.005 ( 1.005 0.000 -1.155) 1.531 4.401 ( 1.540 0.000 1.770) 2.346 4.557 ( -1.264 0.000 -1.756) 2.164 4.785 ( -1.153 0.000 3.969) 4.133 5.312 ( 0.173 0.000 -0.138) 0.222 6.088 ( 0.940 0.000 0.373) 1.011 6.884 ( 4.002 0.000 1.519) 4.280 7.260 ( -1.435 0.000 -3.200) 3.506 7.411 ( 0.194 0.000 -3.556) 3.562 8.320 ( -0.735 0.000 -0.255) 0.778 8.452 ( 0.305 0.000 0.043) 0.308 8.510 ( -0.038 0.000 -0.176) 0.180 8.564 ( 0.245 0.000 0.192) 0.311 8.647 ( 0.281 0.000 -0.060) 0.287 9.140 ( 4.592 0.000 5.211) 6.945 9.434 ( -0.182 0.000 -0.037) 0.186 9.456 ( 0.022 0.000 0.109) 0.111 9.468 ( -0.289 0.000 -0.073) 0.298 9.656 ( -0.155 0.000 0.002) 0.155 9.740 ( 7.433 0.000 -0.955) 7.494 9.950 ( -5.249 0.000 -5.334) 7.484 10.042 ( -0.949 0.000 0.031) 0.950 10.299 ( -8.403 0.000 3.985) 9.300 10.593 ( -0.332 0.000 -1.989) 2.017 11.089 ( -5.333 0.000 -0.236) 5.339 17.175 ( -0.481 0.000 0.184) 0.515 17.260 ( -0.003 0.000 0.015) 0.015 17.264 ( -0.058 0.000 -0.016) 0.060 17.357 ( -0.572 0.000 0.554) 0.796 17.489 ( 0.025 0.000 0.004) 0.025 17.538 ( -0.062 0.000 -0.003) 0.062 17.900 ( -0.223 0.000 -0.789) 0.819 18.005 ( -0.391 0.000 -0.122) 0.410 30.814 ( -0.016 0.000 0.038) 0.041 30.919 ( 0.160 0.000 0.082) 0.180 31.234 ( -0.007 0.000 -0.049) 0.050 31.250 ( 0.190 0.000 -0.034) 0.193 50.628 ( 0.619 0.000 -0.184) 0.646 51.249 ( 1.208 0.000 -4.244) 4.413 52.150 ( 5.476 0.000 2.017) 5.835 52.206 ( 3.174 0.000 0.860) 3.288 ======================= Grid point 136 (60/77) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -0.000 13.996 0.000) 13.996 0.773 ( 0.000 16.837 0.000) 16.837 0.850 ( -0.000 13.474 0.000) 13.474 0.919 ( -0.000 7.987 0.000) 7.987 1.240 ( -0.000 0.795 0.000) 0.795 1.307 ( -0.000 8.466 -0.000) 8.466 1.351 ( -0.000 9.121 0.000) 9.121 1.401 ( -0.000 1.794 -0.000) 1.794 1.469 ( 1.345 5.195 -2.266) 5.825 1.469 ( -1.344 8.727 2.266) 9.117 1.561 ( -0.000 7.839 0.000) 7.839 1.737 ( 0.000 6.642 0.000) 6.642 1.755 ( 0.000 -3.279 0.000) 3.279 1.760 ( -0.000 0.987 -0.000) 0.987 1.833 ( 0.000 1.236 0.000) 1.236 1.851 ( 0.000 6.013 0.000) 6.013 2.122 ( -0.000 10.533 0.000) 10.533 2.188 ( -0.000 16.897 0.000) 16.897 2.341 ( 0.000 -1.229 0.000) 1.229 2.347 ( 0.000 0.741 0.000) 0.741 2.491 ( -0.000 4.242 0.000) 4.242 2.560 ( -0.000 11.056 0.000) 11.056 2.599 ( -0.000 -2.171 0.000) 2.171 2.705 ( 0.000 1.180 0.000) 1.180 2.802 ( -0.000 11.221 0.000) 11.221 2.814 ( 0.000 -0.419 0.000) 0.419 2.834 ( 0.000 14.200 0.000) 14.200 2.851 ( -0.000 0.836 -0.000) 0.836 2.906 ( -0.000 0.623 0.000) 0.623 3.427 ( -0.000 16.265 0.000) 16.265 3.858 ( -0.000 -1.082 0.000) 1.082 4.018 ( 0.000 -2.578 0.000) 2.578 4.386 ( -0.000 -3.049 0.000) 3.049 4.551 ( -0.000 -3.478 0.000) 3.478 4.762 ( 0.000 -2.877 0.000) 2.877 5.273 ( -0.000 -3.696 0.000) 3.696 6.042 ( -0.000 -1.261 0.000) 1.261 6.544 ( -0.000 -4.564 0.000) 4.564 7.209 ( 0.000 -7.469 0.000) 7.469 7.298 ( -0.000 -13.926 0.000) 13.926 8.135 ( -0.000 -9.361 0.000) 9.361 8.545 ( 0.000 1.778 0.000) 1.778 8.569 ( 0.000 1.414 0.000) 1.414 8.585 ( 0.000 -4.675 0.000) 4.675 8.626 ( -0.000 6.471 0.000) 6.471 9.188 ( -0.000 13.350 0.000) 13.350 9.309 ( -0.000 -3.514 0.000) 3.514 9.443 ( -0.000 -1.648 0.000) 1.648 9.630 ( 0.000 14.200 0.000) 14.200 9.656 ( -0.000 3.140 -0.000) 3.140 9.706 ( -0.000 17.692 0.000) 17.692 10.083 ( 0.000 4.173 0.000) 4.173 10.420 ( -0.000 5.864 0.000) 5.864 10.516 ( 0.000 -6.608 0.000) 6.608 10.687 ( -0.000 -2.942 0.000) 2.942 11.268 ( 0.000 -6.460 0.000) 6.460 17.191 ( -0.000 -1.310 0.000) 1.310 17.267 ( 0.000 0.030 0.000) 0.030 17.324 ( 0.000 -1.947 0.000) 1.947 17.324 ( -0.000 4.106 -0.000) 4.106 17.552 ( -0.000 1.036 0.000) 1.036 17.572 ( -0.000 5.449 0.000) 5.449 17.949 ( -0.000 -1.810 0.000) 1.810 17.975 ( 0.000 -0.984 0.000) 0.984 30.811 ( -0.000 -0.292 0.000) 0.292 30.889 ( -0.000 -0.810 0.000) 0.810 31.205 ( -0.000 -0.611 0.000) 0.611 31.232 ( 0.000 -1.012 0.000) 1.012 50.569 ( -0.000 -3.564 0.000) 3.564 51.193 ( -0.000 -13.004 0.000) 13.004 51.548 ( -0.000 -8.718 0.000) 8.718 51.855 ( 0.000 -14.284 0.000) 14.284 ======================= Grid point 138 (61/77) ======================= q-point: ( 0.20 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 7.707 9.765 -8.018) 14.800 0.864 ( 5.304 11.318 -0.649) 12.516 0.895 ( 4.830 11.444 -6.457) 14.000 0.944 ( 4.838 10.212 10.566) 15.470 1.230 ( -2.015 -0.077 -1.303) 2.401 1.319 ( -1.461 4.610 4.694) 6.740 1.415 ( 2.430 10.824 -5.925) 12.576 1.430 ( 1.560 0.664 2.133) 2.725 1.484 ( -1.023 7.438 -2.239) 7.835 1.525 ( 7.740 5.873 6.721) 11.814 1.563 ( 3.279 7.143 -10.487) 13.105 1.643 ( -5.464 7.860 5.043) 10.820 1.706 ( 1.398 2.037 -1.292) 2.788 1.801 ( 0.040 1.331 0.665) 1.488 1.852 ( 1.384 5.210 -3.259) 6.299 1.889 ( 2.484 1.102 1.234) 2.984 2.101 ( -3.641 9.061 -1.923) 9.953 2.172 ( 2.635 8.315 1.723) 8.891 2.323 ( -1.600 4.348 1.795) 4.969 2.401 ( 2.059 2.501 0.533) 3.283 2.481 ( 0.254 6.755 -1.495) 6.923 2.526 ( -6.991 -0.186 4.201) 8.159 2.620 ( 2.558 9.148 1.928) 9.692 2.689 ( -3.142 1.679 -0.520) 3.600 2.779 ( -3.187 1.450 -4.820) 5.957 2.800 ( -1.241 9.992 1.076) 10.126 2.843 ( 4.770 6.624 2.322) 8.487 2.851 ( -0.176 10.960 1.733) 11.098 2.913 ( 2.110 -0.417 0.552) 2.220 3.434 ( 0.541 16.608 0.182) 16.618 3.807 ( -7.171 -3.483 -3.290) 8.624 4.000 ( -0.352 0.007 -2.951) 2.971 4.369 ( -0.291 -1.337 1.423) 1.974 4.538 ( -1.152 -3.759 -3.523) 5.280 4.772 ( 0.120 -2.780 7.554) 8.050 5.266 ( -0.472 -3.921 -1.210) 4.130 6.050 ( 0.977 -1.172 0.554) 1.623 6.663 ( 9.500 -6.070 1.713) 11.403 7.214 ( 0.032 -7.029 -0.659) 7.060 7.293 ( 0.184 -11.156 -6.319) 12.823 8.150 ( 1.149 -9.190 1.102) 9.326 8.540 ( -0.370 1.723 -0.657) 1.881 8.570 ( 0.310 1.327 -0.421) 1.426 8.606 ( 0.592 6.035 1.665) 6.289 8.683 ( 6.261 -0.977 0.580) 6.363 9.165 ( -1.755 13.109 4.240) 13.889 9.332 ( 1.088 -5.623 -0.723) 5.772 9.445 ( 0.246 -2.169 -0.398) 2.219 9.556 ( -6.078 -1.981 0.117) 6.394 9.640 ( -0.058 15.915 0.375) 15.919 9.791 ( 6.276 15.029 -4.194) 16.818 10.078 ( -0.989 3.092 1.456) 3.558 10.281 ( -9.653 7.829 -0.257) 12.431 10.452 ( -7.304 -3.105 -0.300) 7.942 10.636 ( -3.281 -0.774 -1.716) 3.783 11.183 ( -7.401 -5.372 -0.851) 9.185 17.180 ( -0.786 -0.915 0.272) 1.237 17.271 ( 0.360 0.554 -0.018) 0.662 17.303 ( -0.717 2.236 -0.471) 2.395 17.341 ( 0.163 -0.576 1.184) 1.327 17.551 ( -0.157 1.142 -0.021) 1.153 17.553 ( -1.606 4.582 0.926) 4.943 17.910 ( -1.706 -0.814 -1.770) 2.590 17.995 ( 0.386 -1.460 -0.404) 1.563 30.811 ( -0.044 -0.285 0.050) 0.292 30.895 ( 0.393 -1.283 -0.183) 1.354 31.214 ( 0.662 -1.108 0.095) 1.295 31.232 ( -0.031 -1.113 0.167) 1.126 50.577 ( 0.676 -3.570 -0.237) 3.641 51.141 ( -0.819 -9.312 -8.936) 12.932 51.767 ( 14.503 -14.401 3.279) 20.700 51.935 ( 6.734 -14.642 2.827) 16.362 ======================= Grid point 139 (62/77) ======================= q-point: ( 0.40 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 6.801 5.908 -10.476) 13.817 0.947 ( 4.707 9.102 10.316) 14.540 1.015 ( 5.532 6.348 -6.635) 10.720 1.078 ( 3.966 7.028 2.906) 8.577 1.174 ( -1.738 2.642 1.687) 3.584 1.209 ( -5.455 1.566 1.233) 5.808 1.332 ( -6.204 8.092 -1.983) 10.388 1.448 ( -5.491 8.144 3.757) 10.516 1.476 ( -1.154 9.862 0.800) 9.962 1.554 ( 6.102 2.806 -1.115) 6.808 1.667 ( 0.401 2.784 -0.900) 2.953 1.724 ( 5.429 1.451 -2.685) 6.228 1.816 ( 5.307 1.874 -3.542) 6.650 1.833 ( 7.883 3.608 -0.997) 8.727 1.868 ( 0.300 7.170 -1.600) 7.352 1.903 ( -0.288 3.162 1.992) 3.749 2.100 ( 0.649 9.129 0.783) 9.186 2.178 ( -4.219 5.264 0.948) 6.813 2.252 ( -1.524 2.638 -0.206) 3.054 2.395 ( -4.560 11.074 2.947) 12.333 2.451 ( 1.795 2.570 1.886) 3.658 2.498 ( 0.367 6.342 -0.768) 6.399 2.535 ( -5.573 0.075 1.061) 5.673 2.655 ( -0.757 6.423 0.520) 6.488 2.722 ( -1.660 2.847 -2.074) 3.894 2.796 ( 0.081 16.182 0.137) 16.182 2.838 ( -0.599 11.857 0.428) 11.880 2.939 ( 1.717 -1.322 0.147) 2.172 3.047 ( 9.928 2.369 2.984) 10.634 3.443 ( 0.382 17.085 -0.387) 17.093 3.587 ( -11.501 -1.860 -4.571) 12.515 4.016 ( 1.052 1.515 -0.746) 1.989 4.394 ( 1.848 -0.351 2.099) 2.818 4.506 ( -1.637 -4.329 -2.439) 5.232 4.765 ( -0.652 -1.796 3.658) 4.127 5.260 ( -0.121 -4.442 -0.559) 4.479 6.072 ( 0.818 -1.438 0.317) 1.684 6.815 ( 4.466 -6.516 0.616) 7.923 7.208 ( -0.268 -4.862 -1.949) 5.245 7.304 ( 0.645 -9.537 -1.729) 9.714 8.168 ( 0.482 -8.554 0.531) 8.584 8.534 ( -0.164 2.008 -0.340) 2.043 8.577 ( 0.311 0.933 -0.090) 0.987 8.610 ( -0.034 8.019 0.416) 8.030 8.815 ( 5.069 10.216 0.692) 11.425 9.156 ( 1.375 4.898 5.931) 7.814 9.283 ( -5.751 -13.307 -4.389) 15.147 9.455 ( 0.717 -2.513 -0.414) 2.646 9.474 ( -1.437 -7.625 0.027) 7.759 9.640 ( -0.028 17.191 -0.160) 17.192 9.925 ( 6.233 12.283 -3.390) 14.185 10.039 ( -2.064 2.631 0.639) 3.405 10.160 ( -2.283 12.672 -0.008) 12.876 10.283 ( -7.795 -1.397 2.407) 8.277 10.607 ( 0.202 1.719 -1.332) 2.184 11.044 ( -5.013 -4.261 -0.285) 6.585 17.169 ( -0.334 -0.528 0.142) 0.641 17.277 ( 0.220 1.464 -0.008) 1.480 17.296 ( -0.033 2.741 -0.137) 2.745 17.334 ( -0.499 -1.647 0.444) 1.778 17.527 ( -0.733 3.447 0.195) 3.530 17.548 ( -0.068 0.997 -0.002) 1.000 17.893 ( -0.240 -0.654 -0.699) 0.987 17.992 ( -0.270 -1.215 -0.065) 1.246 30.810 ( -0.018 -0.287 0.038) 0.290 30.899 ( 0.071 -1.697 -0.024) 1.699 31.222 ( 0.118 -1.131 -0.043) 1.138 31.231 ( -0.034 -1.584 0.088) 1.587 50.591 ( 0.583 -3.613 -0.151) 3.663 51.156 ( 1.191 -8.703 -3.348) 9.400 51.970 ( 5.336 -16.647 1.539) 17.549 52.050 ( 3.547 -14.529 0.815) 14.978 ======================= Grid point 142 (63/77) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -0.000 18.915 0.000) 18.915 0.997 ( 0.000 8.398 0.000) 8.398 1.113 ( -0.000 13.613 -0.000) 13.613 1.152 ( 0.000 13.499 0.000) 13.499 1.288 ( -0.000 4.469 0.000) 4.469 1.407 ( 0.000 2.650 0.000) 2.650 1.534 ( 0.000 8.488 0.000) 8.488 1.618 ( 0.000 11.835 -0.000) 11.835 1.642 ( -0.000 9.086 0.000) 9.086 1.684 ( -0.000 13.749 0.000) 13.749 1.723 ( -0.000 1.081 -0.000) 1.081 1.734 ( 0.000 7.255 0.000) 7.255 1.793 ( 0.000 -0.002 -0.000) 0.002 1.794 ( -0.000 5.807 0.000) 5.807 1.946 ( 0.000 6.882 0.000) 6.882 2.039 ( 0.000 11.292 0.000) 11.292 2.298 ( 0.000 8.429 0.000) 8.429 2.343 ( -0.000 1.517 0.000) 1.517 2.398 ( -0.000 3.505 0.000) 3.505 2.502 ( 0.000 10.938 0.000) 10.938 2.590 ( -0.000 3.048 0.000) 3.048 2.659 ( 0.000 9.378 0.000) 9.378 2.712 ( -0.000 2.469 0.000) 2.469 2.764 ( 0.000 -1.460 0.000) 1.460 2.819 ( 0.000 10.585 0.000) 10.585 2.923 ( 0.000 7.945 0.000) 7.945 2.929 ( -0.000 8.367 0.000) 8.367 3.116 ( -0.000 16.612 0.000) 16.612 3.313 ( -0.000 26.188 0.000) 26.188 3.798 ( -0.000 10.563 0.000) 10.563 3.823 ( -0.000 4.958 0.000) 4.958 3.951 ( 0.000 -3.943 0.000) 3.943 4.363 ( -0.000 2.351 0.000) 2.351 4.491 ( -0.000 -0.187 0.000) 0.187 4.707 ( 0.000 -1.550 0.000) 1.550 5.184 ( -0.000 -4.648 0.000) 4.648 6.018 ( -0.000 -0.950 0.000) 0.950 6.442 ( -0.000 -5.266 0.000) 5.266 7.034 ( 0.000 -9.436 0.000) 9.436 7.061 ( -0.000 -9.900 0.000) 9.900 8.009 ( -0.000 -4.017 0.000) 4.017 8.449 ( -0.000 -8.225 0.000) 8.225 8.565 ( 0.000 -1.792 0.000) 1.792 8.573 ( -0.000 0.407 -0.000) 0.407 8.729 ( 0.000 4.658 0.000) 4.658 9.231 ( -0.000 -5.592 -0.000) 5.592 9.253 ( -0.000 -2.705 0.000) 2.705 9.432 ( -0.000 0.253 0.000) 0.253 9.815 ( 0.000 8.282 0.000) 8.282 9.922 ( -0.000 14.199 0.000) 14.199 10.106 ( -0.000 20.734 0.000) 20.734 10.232 ( -0.000 10.697 0.000) 10.697 10.370 ( 0.000 -7.455 0.000) 7.455 10.498 ( 0.000 0.408 0.000) 0.408 10.647 ( 0.000 0.968 0.000) 0.968 11.106 ( -0.000 -9.036 0.000) 9.036 17.168 ( -0.000 -0.962 0.000) 0.962 17.241 ( -0.000 -1.883 0.000) 1.883 17.336 ( 0.000 2.238 0.000) 2.238 17.403 ( -0.000 3.603 0.000) 3.603 17.578 ( 0.000 1.509 0.000) 1.509 17.663 ( -0.000 3.541 0.000) 3.541 17.912 ( -0.000 -1.747 0.000) 1.747 17.949 ( 0.000 -1.514 0.000) 1.514 30.806 ( -0.000 -0.164 0.000) 0.164 30.870 ( -0.000 -0.965 0.000) 0.965 31.191 ( -0.000 -0.661 0.000) 0.661 31.209 ( 0.000 -1.171 0.000) 1.171 50.474 ( -0.000 -5.694 0.000) 5.694 50.924 ( -0.000 -12.845 0.000) 12.845 51.309 ( -0.000 -14.515 0.000) 14.515 51.532 ( 0.000 -17.024 0.000) 17.024 ======================= Grid point 144 (64/77) ======================= q-point: ( 0.20 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 2.613 17.140 -5.580) 18.214 1.051 ( 4.970 8.601 -1.317) 10.020 1.136 ( 1.801 12.724 -4.399) 13.583 1.168 ( 2.555 11.806 12.081) 17.084 1.275 ( -1.594 4.619 -2.282) 5.393 1.404 ( -5.218 2.983 2.946) 6.694 1.495 ( 1.944 6.064 -1.488) 6.539 1.604 ( -3.870 5.194 -2.026) 6.787 1.658 ( -0.434 8.651 -0.451) 8.673 1.705 ( 4.175 12.144 1.888) 12.980 1.725 ( 3.123 6.533 -2.842) 7.778 1.772 ( 1.399 6.726 0.463) 6.886 1.796 ( 0.267 0.002 0.804) 0.848 1.898 ( 5.105 10.489 -1.070) 11.715 1.913 ( -0.019 6.169 7.673) 9.846 2.029 ( 0.242 9.845 -4.696) 10.910 2.243 ( -1.441 6.246 -2.058) 6.732 2.350 ( -2.836 7.989 2.790) 8.925 2.389 ( 0.962 5.439 -0.554) 5.551 2.546 ( 1.795 4.594 -2.854) 5.699 2.571 ( -1.491 4.747 3.164) 5.897 2.660 ( 0.923 5.677 -1.513) 5.947 2.710 ( -2.725 1.474 2.854) 4.212 2.729 ( -4.014 6.382 -0.856) 7.588 2.857 ( 3.899 3.102 2.902) 5.766 2.904 ( 0.109 10.554 -0.946) 10.597 2.975 ( 4.717 11.390 -1.545) 12.424 3.147 ( 1.947 16.605 -2.131) 16.854 3.288 ( -2.106 24.782 0.253) 24.872 3.701 ( -7.991 -3.739 -5.577) 10.438 3.822 ( 0.381 16.858 1.681) 16.946 4.016 ( 4.337 1.705 3.279) 5.698 4.371 ( 0.938 2.409 0.871) 2.728 4.479 ( -1.067 0.333 -3.199) 3.389 4.720 ( 0.909 -1.353 4.196) 4.501 5.177 ( -0.580 -4.483 -1.173) 4.670 6.025 ( 0.694 -1.132 0.296) 1.360 6.523 ( 6.980 -7.407 0.176) 10.179 7.050 ( 1.394 -9.366 0.461) 9.481 7.072 ( 0.917 -10.049 -2.123) 10.312 8.021 ( 0.930 -4.389 0.279) 4.495 8.512 ( 4.627 -8.683 -0.964) 9.886 8.559 ( 0.921 -0.325 0.442) 1.072 8.607 ( 3.353 -0.980 4.219) 5.477 8.721 ( -0.724 3.592 -0.997) 3.797 9.206 ( -3.149 -6.366 -5.085) 8.735 9.265 ( 1.378 -3.330 2.404) 4.333 9.430 ( -0.270 0.632 0.022) 0.688 9.680 ( -11.619 11.183 3.408) 16.483 9.940 ( 1.143 10.655 -4.138) 11.488 10.109 ( -0.836 15.500 -2.280) 15.689 10.193 ( -1.765 7.927 6.619) 10.476 10.374 ( -1.154 0.263 -5.162) 5.296 10.441 ( -4.050 4.769 1.772) 6.503 10.650 ( 0.771 3.166 0.062) 3.259 11.046 ( -5.357 -7.426 -0.487) 9.170 17.163 ( -0.402 -0.792 0.111) 0.895 17.251 ( 0.903 -1.998 -0.048) 2.193 17.336 ( 0.017 2.400 0.019) 2.401 17.392 ( -1.043 3.547 0.143) 3.700 17.577 ( -0.114 1.547 0.009) 1.551 17.641 ( -1.969 3.832 0.858) 4.392 17.891 ( -1.145 -1.041 -1.206) 1.962 17.960 ( 0.379 -1.912 0.002) 1.949 30.806 ( -0.056 -0.178 0.034) 0.190 30.868 ( -0.172 -1.194 -0.207) 1.224 31.190 ( 0.023 -1.029 0.162) 1.042 31.208 ( -0.144 -1.151 0.145) 1.169 50.481 ( 0.625 -5.762 -0.119) 5.797 50.920 ( 0.565 -11.781 -4.072) 12.478 51.423 ( 8.786 -18.858 1.287) 20.844 51.593 ( 5.286 -18.451 1.842) 19.282 ======================= Grid point 145 (65/77) ======================= q-point: ( 0.40 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 4.587 12.796 -8.576) 16.072 1.146 ( 2.255 11.224 10.742) 15.699 1.183 ( 3.340 9.802 -8.157) 13.182 1.213 ( -3.376 7.566 1.530) 8.425 1.276 ( 6.061 5.893 10.611) 13.567 1.278 ( -3.419 5.784 -2.849) 7.299 1.465 ( -8.275 4.622 -6.323) 11.394 1.587 ( 2.109 6.017 2.376) 6.805 1.625 ( -1.252 4.116 1.161) 4.456 1.697 ( -2.388 7.874 0.441) 8.240 1.746 ( -0.253 5.331 -1.394) 5.516 1.814 ( 3.540 7.086 -0.247) 7.925 1.860 ( 3.423 4.939 0.631) 6.042 1.930 ( -0.128 2.725 2.443) 3.662 2.023 ( 4.507 11.161 -0.561) 12.049 2.043 ( 1.154 9.624 -1.949) 9.887 2.269 ( 3.729 6.418 -1.945) 7.673 2.337 ( 2.417 7.429 1.984) 8.060 2.357 ( -2.963 8.358 -0.982) 8.921 2.506 ( -8.516 8.151 -0.059) 11.788 2.547 ( -1.948 2.432 1.543) 3.477 2.587 ( -0.578 4.986 -0.480) 5.042 2.680 ( 0.604 -0.298 -2.785) 2.866 2.755 ( 2.157 11.558 4.100) 12.452 2.905 ( 0.454 10.137 -0.794) 10.178 2.911 ( 1.065 1.738 2.718) 3.397 3.083 ( 4.284 13.331 -0.113) 14.003 3.150 ( -1.843 15.239 -4.575) 16.018 3.274 ( 1.411 20.066 1.088) 20.145 3.544 ( -6.269 -0.541 -2.566) 6.795 3.831 ( 0.297 18.509 0.922) 18.534 4.084 ( 2.018 5.411 1.364) 5.934 4.400 ( 1.689 0.062 1.744) 2.429 4.450 ( -1.646 2.574 -2.997) 4.280 4.734 ( 0.360 -0.433 2.269) 2.338 5.166 ( -0.315 -4.336 -0.705) 4.404 6.039 ( 0.489 -1.628 0.178) 1.709 6.646 ( 4.001 -9.870 -0.015) 10.651 7.077 ( 0.982 -9.316 1.195) 9.444 7.084 ( 0.252 -10.209 -2.050) 10.416 8.036 ( 0.488 -4.871 0.129) 4.897 8.543 ( 0.327 -3.727 -0.795) 3.825 8.591 ( 0.759 1.312 0.529) 1.605 8.704 ( -0.531 2.001 -0.515) 2.133 8.778 ( 12.159 -10.323 6.009) 17.045 9.070 ( -10.767 -6.720 -7.134) 14.560 9.302 ( 1.849 -4.050 1.746) 4.783 9.402 ( -2.970 7.948 0.394) 8.494 9.499 ( -3.684 7.118 1.172) 8.101 9.970 ( 2.597 8.405 -6.908) 11.185 10.046 ( -4.590 6.231 5.833) 9.691 10.211 ( 2.487 8.607 1.027) 9.018 10.290 ( -4.587 6.349 -0.806) 7.873 10.417 ( 0.022 12.576 -0.331) 12.580 10.680 ( 1.683 5.862 0.045) 6.099 10.940 ( -4.117 -5.213 -0.324) 6.650 17.157 ( -0.184 -0.594 0.056) 0.625 17.268 ( 0.644 -2.356 -0.034) 2.443 17.337 ( 0.015 2.686 0.017) 2.686 17.371 ( -0.809 3.697 0.116) 3.786 17.575 ( -0.053 1.603 0.012) 1.604 17.607 ( -1.105 4.098 0.271) 4.253 17.878 ( -0.246 -0.828 -0.506) 1.002 17.961 ( -0.096 -1.833 0.008) 1.835 30.805 ( -0.030 -0.199 0.027) 0.203 30.865 ( -0.123 -1.470 -0.097) 1.479 31.193 ( 0.224 -1.442 0.096) 1.463 31.202 ( -0.370 -1.116 0.039) 1.176 50.493 ( 0.467 -5.936 -0.084) 5.954 50.940 ( 0.953 -11.947 -1.765) 12.114 51.561 ( 4.051 -22.668 0.543) 23.034 51.687 ( 3.048 -20.424 0.812) 20.666 ======================= Grid point 148 (66/77) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -0.000 8.456 0.000) 8.456 1.296 ( -0.000 18.164 0.000) 18.164 1.381 ( -0.000 10.568 0.000) 10.568 1.405 ( 0.000 6.752 0.000) 6.752 1.444 ( -0.000 15.310 -0.000) 15.310 1.501 ( 0.000 8.046 0.000) 8.046 1.666 ( 0.000 5.641 0.000) 5.641 1.732 ( -0.000 3.658 0.000) 3.658 1.783 ( 0.000 2.043 -0.000) 2.043 1.794 ( -0.000 5.524 0.000) 5.524 1.809 ( -0.000 4.010 -0.000) 4.010 1.852 ( 0.000 7.398 0.000) 7.398 1.880 ( -0.000 3.476 0.000) 3.476 1.995 ( -0.000 9.705 0.000) 9.705 2.100 ( 0.000 9.504 0.000) 9.504 2.262 ( 0.000 10.255 0.000) 10.255 2.389 ( -0.000 3.359 0.000) 3.359 2.458 ( -0.000 6.828 0.000) 6.828 2.473 ( -0.000 5.392 0.000) 5.392 2.654 ( -0.000 3.618 -0.000) 3.618 2.657 ( 0.000 0.380 0.000) 0.380 2.729 ( -0.000 -1.883 0.000) 1.883 2.770 ( 0.000 7.798 0.000) 7.798 2.801 ( 0.000 7.766 0.000) 7.766 3.049 ( -0.000 2.813 0.000) 2.813 3.075 ( 0.000 9.813 -0.000) 9.813 3.214 ( -0.000 16.878 0.000) 16.878 3.378 ( 0.000 6.303 0.000) 6.303 3.692 ( -0.000 -5.106 0.000) 5.106 3.781 ( -0.000 14.737 0.000) 14.737 3.875 ( 0.000 -0.070 0.000) 0.070 4.123 ( -0.000 9.260 0.000) 9.260 4.469 ( 0.000 11.352 0.000) 11.352 4.696 ( -0.000 19.266 0.000) 19.266 4.763 ( 0.000 8.694 0.000) 8.694 5.119 ( -0.000 -0.771 0.000) 0.771 6.011 ( -0.000 0.450 0.000) 0.450 6.342 ( -0.000 -4.678 0.000) 4.678 6.852 ( 0.000 -8.448 0.000) 8.448 6.889 ( -0.000 -7.575 0.000) 7.575 7.953 ( -0.000 -1.990 0.000) 1.990 8.274 ( -0.000 -8.923 0.000) 8.923 8.518 ( 0.000 -2.478 0.000) 2.478 8.558 ( -0.000 -1.854 -0.000) 1.854 8.802 ( 0.000 2.187 0.000) 2.187 9.098 ( -0.000 -6.838 0.000) 6.838 9.201 ( -0.000 -2.002 0.000) 2.002 9.422 ( -0.000 -1.219 0.000) 1.219 9.904 ( 0.000 0.961 0.000) 0.961 10.139 ( 0.000 4.636 0.000) 4.636 10.225 ( -0.000 -5.528 0.000) 5.528 10.345 ( 0.000 -4.214 0.000) 4.214 10.502 ( -0.000 18.168 -0.000) 18.168 10.571 ( 0.000 11.929 0.000) 11.929 10.735 ( 0.000 6.600 0.000) 6.600 10.955 ( 0.000 -4.607 0.000) 4.607 17.152 ( -0.000 -0.677 0.000) 0.677 17.207 ( -0.000 -1.524 0.000) 1.524 17.389 ( 0.000 2.878 0.000) 2.878 17.465 ( -0.000 2.635 0.000) 2.635 17.610 ( 0.000 1.655 0.000) 1.655 17.715 ( -0.000 1.746 0.000) 1.746 17.882 ( -0.000 -1.211 0.000) 1.211 17.917 ( 0.000 -1.615 0.000) 1.615 30.806 ( -0.000 0.170 0.000) 0.170 30.854 ( 0.000 -0.631 0.000) 0.631 31.181 ( 0.000 -0.367 0.000) 0.367 31.190 ( -0.000 -0.674 0.000) 0.674 50.357 ( -0.000 -5.688 0.000) 5.688 50.697 ( -0.000 -9.769 0.000) 9.769 50.998 ( -0.000 -16.065 0.000) 16.065 51.196 ( 0.000 -16.468 0.000) 16.468 ======================= Grid point 150 (67/77) ======================= q-point: ( 0.20 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 3.856 7.379 1.721) 8.502 1.291 ( 0.151 17.177 -2.186) 17.316 1.364 ( -1.530 6.916 -2.649) 7.562 1.419 ( 0.546 10.308 -4.633) 11.315 1.439 ( 0.429 14.331 7.330) 16.103 1.503 ( -1.097 8.746 2.232) 9.093 1.617 ( -1.398 5.885 0.548) 6.074 1.684 ( -4.774 3.462 -2.961) 6.599 1.783 ( 0.362 4.461 1.106) 4.611 1.798 ( -1.742 1.854 -0.164) 2.549 1.823 ( 0.622 4.176 -0.848) 4.307 1.896 ( 3.083 6.826 1.181) 7.583 1.923 ( 3.706 4.418 4.045) 7.044 1.995 ( 1.658 8.263 1.268) 8.522 2.166 ( 4.858 10.153 -0.780) 11.282 2.238 ( -0.990 11.157 -1.446) 11.293 2.371 ( -0.303 7.057 -1.028) 7.138 2.463 ( -0.916 5.576 0.949) 5.730 2.514 ( 3.265 2.848 0.151) 4.336 2.621 ( -3.675 3.049 -1.077) 4.895 2.657 ( -1.503 1.031 1.203) 2.184 2.690 ( -0.299 2.852 -1.024) 3.045 2.755 ( 0.083 4.771 0.605) 4.810 2.824 ( -0.532 5.084 -2.146) 5.544 3.040 ( -0.814 5.204 -1.364) 5.441 3.082 ( -0.329 7.990 2.385) 8.345 3.272 ( 6.926 16.889 -1.203) 18.293 3.368 ( -1.940 1.305 -6.880) 7.266 3.627 ( -3.469 5.366 1.789) 6.635 3.745 ( -3.169 11.062 -1.015) 11.552 3.981 ( 7.609 3.063 8.638) 11.912 4.161 ( 2.942 8.732 -1.495) 9.335 4.473 ( 0.401 11.037 0.062) 11.045 4.677 ( -1.381 17.377 -1.819) 17.526 4.776 ( 0.786 8.448 0.459) 8.497 5.115 ( -0.346 -0.798 -0.134) 0.880 6.014 ( 0.256 0.251 0.073) 0.366 6.381 ( 3.461 -6.645 -0.013) 7.493 6.857 ( 0.416 -8.957 0.092) 8.967 6.897 ( 0.757 -7.992 -0.322) 8.034 7.956 ( 0.301 -2.354 -0.369) 2.402 8.308 ( 3.069 -10.480 -0.132) 10.920 8.532 ( 1.819 -1.967 1.565) 3.103 8.582 ( 2.076 -1.979 3.441) 4.479 8.772 ( -2.767 1.159 -2.848) 4.137 9.066 ( -3.651 -6.910 -4.530) 9.033 9.216 ( 1.484 -1.373 2.607) 3.299 9.420 ( -0.114 -1.297 -0.111) 1.306 9.834 ( -6.858 3.349 2.179) 7.937 10.054 ( -5.374 1.434 -4.070) 6.892 10.179 ( -4.538 -4.079 3.990) 7.290 10.367 ( 1.643 -0.504 3.418) 3.826 10.486 ( -1.300 14.376 -7.019) 16.050 10.624 ( 3.584 13.094 0.456) 13.583 10.764 ( 2.958 7.537 0.980) 8.156 10.941 ( -1.364 -1.510 0.434) 2.081 17.149 ( -0.196 -0.575 -0.001) 0.608 17.213 ( 0.520 -1.754 -0.006) 1.829 17.392 ( 0.240 2.962 0.090) 2.973 17.456 ( -0.821 2.821 -0.034) 2.938 17.610 ( -0.024 1.707 0.039) 1.707 17.701 ( -1.261 2.199 0.461) 2.576 17.872 ( -0.676 -0.832 -0.675) 1.266 17.922 ( 0.217 -1.830 0.089) 1.845 30.805 ( -0.066 0.178 0.023) 0.191 30.850 ( -0.282 -0.572 -0.113) 0.647 31.176 ( -0.243 -0.368 0.055) 0.444 31.190 ( -0.063 -0.605 0.106) 0.618 50.361 ( 0.393 -5.866 -0.032) 5.880 50.700 ( 0.414 -9.934 -1.527) 10.059 51.046 ( 4.022 -18.430 0.411) 18.869 51.227 ( 2.790 -17.814 0.875) 18.052 ======================= Grid point 151 (68/77) ======================= q-point: ( 0.40 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 1.881 10.322 -1.375) 10.582 1.314 ( -1.734 6.200 -3.104) 7.147 1.366 ( 6.285 9.417 6.368) 12.989 1.417 ( -0.002 10.914 -0.865) 10.948 1.458 ( -0.920 12.054 3.386) 12.554 1.478 ( 0.617 14.362 -0.014) 14.375 1.551 ( -7.377 5.067 -6.032) 10.793 1.638 ( 1.390 0.945 0.666) 1.808 1.708 ( -4.033 3.631 2.693) 6.058 1.797 ( -0.040 3.861 0.356) 3.877 1.860 ( 1.941 5.236 -1.231) 5.718 1.950 ( 1.803 5.614 0.728) 5.941 1.972 ( 1.171 3.982 0.952) 4.258 2.042 ( 1.657 9.015 0.090) 9.166 2.228 ( 1.905 8.215 0.765) 8.467 2.254 ( 0.821 11.181 -0.755) 11.237 2.380 ( 0.786 5.921 -1.156) 6.084 2.452 ( 0.206 5.931 1.513) 6.124 2.519 ( -2.812 5.993 -0.584) 6.646 2.579 ( 1.015 0.806 -0.631) 1.442 2.640 ( -0.511 0.764 0.032) 0.919 2.698 ( 0.367 5.471 -0.274) 5.490 2.755 ( -0.341 7.889 0.104) 7.897 2.790 ( -1.587 0.135 -1.173) 1.978 3.035 ( 0.661 4.932 -0.218) 4.981 3.068 ( -1.185 5.627 2.006) 6.090 3.316 ( -1.899 0.234 -3.954) 4.393 3.416 ( 5.489 18.530 -1.974) 19.426 3.588 ( -0.409 8.569 2.610) 8.967 3.678 ( -3.267 12.769 -0.856) 13.208 4.112 ( 4.456 10.176 5.165) 12.251 4.201 ( 0.697 5.665 -1.639) 5.939 4.481 ( 0.294 10.588 0.087) 10.593 4.655 ( -0.684 15.782 -1.151) 15.839 4.785 ( 0.159 6.184 0.062) 6.186 5.109 ( -0.177 -0.751 -0.056) 0.773 6.019 ( 0.163 -0.082 0.046) 0.188 6.445 ( 2.175 -9.736 -0.021) 9.976 6.863 ( 0.113 -9.616 0.033) 9.617 6.912 ( 0.531 -8.698 -0.146) 8.716 7.961 ( 0.152 -2.893 -0.235) 2.906 8.362 ( 1.651 -12.372 -0.451) 12.489 8.594 ( 3.453 -1.818 2.427) 4.595 8.635 ( 2.878 -3.003 3.992) 5.765 8.710 ( -2.843 -1.076 -3.169) 4.391 8.962 ( -5.219 -4.963 -4.257) 8.366 9.248 ( 1.201 -1.043 1.459) 2.158 9.419 ( 0.032 -1.446 -0.026) 1.447 9.703 ( -4.471 7.582 1.473) 8.925 9.990 ( -0.980 -1.438 -4.666) 4.980 10.084 ( -3.864 -2.829 4.242) 6.397 10.401 ( 1.249 0.583 3.496) 3.758 10.457 ( -1.083 13.466 -4.790) 14.333 10.672 ( 1.200 13.116 0.017) 13.171 10.835 ( 3.555 8.813 -0.129) 9.504 10.904 ( -2.358 3.364 0.605) 4.153 17.146 ( -0.094 -0.453 -0.001) 0.463 17.222 ( 0.309 -2.121 -0.005) 2.144 17.397 ( 0.208 3.131 0.076) 3.139 17.440 ( -0.583 3.133 -0.027) 3.187 17.609 ( -0.003 1.788 0.028) 1.788 17.678 ( -0.788 2.879 0.190) 2.991 17.863 ( -0.202 -0.614 -0.312) 0.718 17.923 ( -0.021 -1.859 0.031) 1.859 30.804 ( -0.038 0.186 0.017) 0.191 30.845 ( -0.167 -0.476 -0.065) 0.509 31.174 ( 0.004 -0.419 0.063) 0.424 31.187 ( -0.200 -0.422 0.024) 0.467 50.368 ( 0.266 -6.192 -0.029) 6.198 50.710 ( 0.439 -10.622 -0.746) 10.657 51.114 ( 2.127 -21.431 0.154) 21.537 51.278 ( 1.679 -19.930 0.473) 20.006 ======================= Grid point 154 (69/77) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.000 7.362 0.000) 7.362 1.480 ( 0.000 2.448 0.000) 2.448 1.525 ( 0.000 4.864 -0.000) 4.864 1.594 ( -0.000 7.336 0.000) 7.336 1.681 ( -0.000 9.349 0.000) 9.349 1.725 ( 0.000 10.233 -0.000) 10.233 1.785 ( -0.000 7.628 -0.000) 7.628 1.805 ( 0.000 1.687 0.000) 1.687 1.888 ( 0.000 4.457 0.000) 4.457 1.892 ( -0.000 5.771 0.000) 5.771 1.916 ( -0.000 7.255 -0.000) 7.255 1.941 ( -0.000 9.065 0.000) 9.065 1.994 ( 0.000 6.121 0.000) 6.121 2.143 ( 0.000 5.919 0.000) 5.919 2.262 ( 0.000 6.008 0.000) 6.008 2.381 ( -0.000 3.260 0.000) 3.260 2.568 ( 0.000 12.298 0.000) 12.298 2.581 ( 0.000 5.576 0.000) 5.576 2.596 ( -0.000 4.786 -0.000) 4.786 2.665 ( 0.000 3.495 -0.000) 3.495 2.668 ( -0.000 -0.972 0.000) 0.972 2.726 ( -0.000 2.076 0.000) 2.076 2.900 ( -0.000 1.368 0.000) 1.368 2.941 ( 0.000 6.708 0.000) 6.708 3.054 ( 0.000 -2.066 0.000) 2.066 3.164 ( 0.000 -0.013 0.000) 0.013 3.292 ( -0.000 -10.494 0.000) 10.494 3.490 ( -0.000 10.269 0.000) 10.269 3.696 ( 0.000 -9.632 -0.000) 9.632 3.707 ( -0.000 3.197 0.000) 3.197 4.089 ( -0.000 7.943 0.000) 7.943 4.216 ( -0.000 2.656 0.000) 2.656 4.818 ( -0.000 20.200 0.000) 20.200 5.039 ( -0.000 16.784 0.000) 16.784 5.113 ( 0.000 20.180 0.000) 20.180 5.191 ( -0.000 8.025 -0.000) 8.025 6.037 ( -0.000 2.012 0.000) 2.012 6.258 ( -0.000 -3.722 0.000) 3.722 6.712 ( 0.000 -5.288 0.000) 5.288 6.758 ( -0.000 -5.519 0.000) 5.519 7.923 ( -0.000 -1.038 0.000) 1.038 8.109 ( -0.000 -7.300 0.000) 7.300 8.475 ( 0.000 -1.722 0.000) 1.722 8.508 ( -0.000 -2.812 -0.000) 2.812 8.809 ( 0.000 -1.124 0.000) 1.124 8.971 ( -0.000 -5.879 0.000) 5.879 9.192 ( -0.000 1.145 0.000) 1.145 9.389 ( -0.000 -1.886 0.000) 1.886 9.879 ( 0.000 -2.688 0.000) 2.688 10.037 ( -0.000 -8.360 0.000) 8.360 10.181 ( -0.000 -4.333 0.000) 4.333 10.203 ( 0.000 -8.347 0.000) 8.347 10.818 ( -0.000 13.057 -0.000) 13.057 10.824 ( 0.000 11.476 0.000) 11.476 10.885 ( -0.000 8.090 0.000) 8.090 10.958 ( 0.000 4.195 -0.000) 4.195 17.142 ( -0.000 -0.300 0.000) 0.300 17.180 ( -0.000 -1.169 0.000) 1.169 17.445 ( -0.000 2.627 0.000) 2.627 17.507 ( -0.000 1.490 0.000) 1.490 17.644 ( 0.000 1.754 0.000) 1.754 17.735 ( -0.000 0.350 0.000) 0.350 17.863 ( -0.000 -0.713 0.000) 0.713 17.887 ( 0.000 -1.339 0.000) 1.339 30.813 ( -0.000 0.466 0.000) 0.466 30.845 ( 0.000 -0.299 0.000) 0.299 31.177 ( 0.000 -0.011 0.000) 0.011 31.182 ( -0.000 -0.142 0.000) 0.142 50.262 ( -0.000 -3.512 0.000) 3.512 50.540 ( -0.000 -5.839 0.000) 5.839 50.691 ( -0.000 -14.280 0.000) 14.280 50.889 ( 0.000 -14.003 0.000) 14.003 ======================= Grid point 156 (70/77) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 1.674 6.284 1.383) 6.648 1.461 ( -1.016 3.901 0.549) 4.068 1.550 ( 1.353 4.139 -1.156) 4.505 1.583 ( -0.653 7.956 -1.098) 8.058 1.668 ( -1.339 7.139 -2.649) 7.732 1.704 ( -0.608 9.649 4.953) 10.863 1.755 ( -2.893 5.713 -1.498) 6.577 1.800 ( -1.987 10.421 0.552) 10.624 1.847 ( 0.197 3.858 0.516) 3.897 1.900 ( -1.964 7.810 1.558) 8.202 1.936 ( 0.406 7.778 -0.607) 7.813 1.983 ( 4.672 2.971 2.563) 6.101 2.015 ( 1.543 4.924 0.047) 5.160 2.148 ( 1.162 6.367 -0.854) 6.528 2.302 ( 2.940 4.494 1.837) 5.676 2.424 ( 3.692 4.759 -2.159) 6.399 2.531 ( -1.973 5.857 -1.261) 6.307 2.562 ( -2.063 10.094 -0.476) 10.313 2.618 ( 1.157 5.178 0.639) 5.344 2.667 ( -0.375 1.613 -1.026) 1.948 2.671 ( 0.552 3.081 0.336) 3.148 2.692 ( -2.560 0.595 -0.155) 2.633 2.883 ( -1.286 0.215 -0.223) 1.323 2.908 ( -2.678 5.900 -2.293) 6.873 3.057 ( 0.299 -1.715 -0.161) 1.748 3.157 ( -1.571 -1.240 -2.036) 2.855 3.283 ( -0.297 -5.797 -1.478) 5.990 3.557 ( 6.355 8.869 1.199) 10.976 3.645 ( -1.206 -4.170 4.470) 6.231 3.834 ( 6.761 2.530 -0.854) 7.269 4.116 ( 4.182 6.315 2.100) 7.860 4.284 ( 5.217 4.638 -0.386) 6.991 4.796 ( -2.058 18.390 -1.407) 18.559 5.012 ( -2.441 15.635 1.912) 15.939 5.067 ( -4.206 16.698 -4.584) 17.819 5.183 ( -1.007 8.137 2.644) 8.614 6.038 ( 0.104 2.037 -0.011) 2.040 6.266 ( 0.689 -4.798 0.002) 4.847 6.712 ( -0.060 -5.428 -0.097) 5.429 6.756 ( -0.140 -5.920 0.119) 5.923 7.921 ( -0.213 -1.267 -0.553) 1.399 8.119 ( 0.897 -8.150 -0.107) 8.200 8.494 ( 1.962 -1.630 2.323) 3.450 8.531 ( 2.185 -2.776 3.162) 4.741 8.767 ( -3.774 -1.219 -3.886) 5.552 8.938 ( -3.206 -5.847 -3.767) 7.659 9.215 ( 1.999 1.210 2.370) 3.328 9.389 ( -0.047 -1.677 -0.063) 1.679 9.840 ( -3.286 -1.634 0.288) 3.681 10.005 ( -3.371 -5.472 0.791) 6.476 10.087 ( -5.045 -4.478 0.406) 6.758 10.258 ( 2.321 -8.428 0.474) 8.755 10.758 ( -2.869 11.885 -3.932) 12.843 10.881 ( 2.593 11.594 1.246) 11.946 10.920 ( 3.620 7.375 -1.394) 8.332 11.000 ( 3.055 6.060 2.611) 7.272 17.141 ( -0.076 -0.248 -0.036) 0.263 17.182 ( 0.205 -1.300 0.017) 1.316 17.449 ( 0.335 2.645 0.116) 2.668 17.502 ( -0.472 1.687 -0.062) 1.753 17.644 ( 0.027 1.756 0.018) 1.756 17.729 ( -0.576 0.650 0.173) 0.886 17.858 ( -0.327 -0.489 -0.307) 0.664 17.889 ( 0.089 -1.431 0.069) 1.435 30.813 ( -0.024 0.505 0.017) 0.506 30.844 ( -0.083 -0.164 -0.046) 0.189 31.175 ( -0.086 0.174 -0.010) 0.195 31.184 ( 0.099 -0.085 0.065) 0.146 50.262 ( -0.000 -3.755 0.002) 3.755 50.537 ( -0.238 -6.168 -0.584) 6.200 50.706 ( 1.221 -15.439 0.175) 15.488 50.898 ( 0.838 -14.876 0.346) 14.904 ======================= Grid point 157 (71/77) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 1.296 3.936 0.603) 4.188 1.455 ( 0.340 5.281 1.480) 5.495 1.550 ( -0.426 6.459 0.791) 6.522 1.583 ( -0.184 4.788 -3.351) 5.847 1.657 ( 0.438 4.182 -0.216) 4.210 1.680 ( -1.576 9.510 -1.710) 9.791 1.711 ( -1.748 9.874 3.376) 10.581 1.775 ( 1.001 10.704 -0.800) 10.780 1.840 ( -3.311 13.049 1.835) 13.587 1.866 ( 0.627 3.615 0.009) 3.669 1.954 ( 0.936 4.321 -0.815) 4.496 2.038 ( 0.572 3.551 -0.135) 3.599 2.040 ( 0.910 2.596 1.525) 3.145 2.204 ( 3.950 6.381 -0.059) 7.505 2.332 ( -0.691 2.178 1.792) 2.903 2.473 ( 0.447 9.905 -2.114) 10.138 2.516 ( -0.620 5.864 -0.504) 5.918 2.530 ( 1.022 3.471 -0.150) 3.622 2.616 ( -1.831 3.839 -0.972) 4.363 2.638 ( -0.458 2.254 0.177) 2.307 2.663 ( -0.238 5.488 -0.200) 5.497 2.710 ( 2.155 -0.116 0.966) 2.365 2.828 ( -3.071 1.692 -2.524) 4.320 2.886 ( -0.144 3.336 0.753) 3.423 3.064 ( 0.337 -1.084 -0.316) 1.178 3.117 ( -1.613 -0.972 -0.417) 1.929 3.284 ( 0.177 -2.312 -0.734) 2.432 3.591 ( -1.090 -6.714 2.712) 7.322 3.742 ( 7.104 13.142 -0.613) 14.951 3.901 ( 0.054 8.441 -1.232) 8.531 4.241 ( 5.823 4.181 3.470) 7.964 4.363 ( 2.040 8.400 -0.576) 8.663 4.755 ( -1.486 14.638 -1.120) 14.755 4.963 ( -2.381 10.917 -0.434) 11.182 4.983 ( -2.552 14.825 -1.200) 15.091 5.160 ( -0.975 5.923 1.254) 6.132 6.040 ( 0.081 2.085 -0.006) 2.087 6.278 ( 0.424 -6.596 0.001) 6.610 6.710 ( -0.061 -5.539 -0.078) 5.540 6.754 ( -0.066 -6.642 0.093) 6.643 7.917 ( -0.134 -1.605 -0.329) 1.644 8.136 ( 0.539 -9.551 -0.134) 9.567 8.546 ( 2.371 -2.247 2.482) 4.103 8.591 ( 3.761 -2.300 4.798) 6.516 8.678 ( -4.720 -1.555 -5.265) 7.239 8.862 ( -3.212 -5.003 -3.121) 6.715 9.252 ( 1.249 1.191 1.306) 2.164 9.388 ( -0.017 -1.458 -0.043) 1.458 9.783 ( -1.896 1.288 0.801) 2.428 9.941 ( -2.099 -3.445 -1.202) 4.210 10.013 ( -2.264 -3.590 0.962) 4.352 10.291 ( 0.909 -8.661 0.641) 8.732 10.718 ( -1.026 11.830 -1.638) 11.987 10.919 ( 1.122 11.063 0.442) 11.128 10.987 ( 2.261 6.346 -1.713) 6.951 11.046 ( 1.199 8.187 1.993) 8.511 17.140 ( -0.039 -0.181 -0.021) 0.186 17.186 ( 0.118 -1.500 0.009) 1.505 17.456 ( 0.282 2.670 0.101) 2.687 17.492 ( -0.366 2.013 -0.066) 2.047 17.645 ( 0.028 1.760 0.017) 1.761 17.718 ( -0.384 1.149 0.079) 1.214 17.854 ( -0.115 -0.287 -0.151) 0.344 17.889 ( -0.006 -1.458 0.025) 1.458 30.812 ( -0.014 0.570 0.011) 0.571 30.842 ( -0.049 0.049 -0.028) 0.075 31.175 ( 0.029 0.362 0.015) 0.364 31.185 ( -0.021 0.119 0.018) 0.122 50.262 ( 0.002 -4.157 -0.003) 4.157 50.533 ( -0.084 -6.790 -0.302) 6.797 50.727 ( 0.669 -17.152 0.068) 17.165 50.914 ( 0.507 -16.280 0.201) 16.289 ======================= Grid point 160 (72/77) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -0.000 4.630 0.000) 4.630 1.514 ( 0.000 1.056 0.000) 1.056 1.592 ( 0.000 1.928 -0.000) 1.928 1.621 ( -0.000 -0.677 0.000) 0.677 1.807 ( 0.000 0.877 -0.000) 0.877 1.823 ( -0.000 1.316 -0.000) 1.316 1.893 ( -0.000 4.558 0.000) 4.558 1.900 ( 0.000 2.861 0.000) 2.861 1.941 ( -0.000 5.883 0.000) 5.883 2.020 ( -0.000 7.200 -0.000) 7.200 2.066 ( -0.000 5.387 0.000) 5.387 2.081 ( -0.000 2.332 0.000) 2.332 2.205 ( 0.000 12.406 -0.000) 12.406 2.251 ( -0.000 4.354 0.000) 4.354 2.343 ( 0.000 2.528 -0.000) 2.528 2.444 ( -0.000 3.056 0.000) 3.056 2.597 ( -0.000 -0.595 0.000) 0.595 2.630 ( 0.000 -0.111 0.000) 0.111 2.710 ( 0.000 4.948 0.000) 4.948 2.776 ( -0.000 2.561 0.000) 2.561 2.789 ( 0.000 6.245 0.000) 6.245 2.861 ( -0.000 12.453 0.000) 12.453 2.905 ( -0.000 1.631 0.000) 1.631 2.977 ( -0.000 -4.125 0.000) 4.125 3.000 ( 0.000 -0.468 0.000) 0.468 3.092 ( 0.000 -8.130 0.000) 8.130 3.122 ( -0.000 -3.588 -0.000) 3.588 3.457 ( 0.000 -12.947 0.000) 12.947 3.642 ( -0.000 4.440 0.000) 4.440 3.734 ( 0.000 -0.462 0.000) 0.462 4.175 ( 0.000 2.239 0.000) 2.239 4.246 ( -0.000 -0.052 0.000) 0.052 5.185 ( 0.000 15.226 0.000) 15.226 5.331 ( 0.000 9.632 0.000) 9.632 5.387 ( 0.000 10.344 0.000) 10.344 5.436 ( -0.000 11.054 -0.000) 11.054 6.085 ( -0.000 2.690 0.000) 2.690 6.193 ( -0.000 -2.872 0.000) 2.872 6.644 ( 0.000 -1.684 0.000) 1.684 6.673 ( 0.000 -2.956 0.000) 2.956 7.912 ( -0.000 -0.017 0.000) 0.017 7.990 ( -0.000 -4.540 0.000) 4.540 8.449 ( 0.000 -0.929 0.000) 0.929 8.459 ( -0.000 -1.822 -0.000) 1.822 8.786 ( 0.000 -0.531 0.000) 0.531 8.868 ( 0.000 -4.365 0.000) 4.365 9.238 ( 0.000 3.188 0.000) 3.188 9.351 ( -0.000 -1.990 -0.000) 1.990 9.822 ( 0.000 -2.468 0.000) 2.468 9.882 ( -0.000 -6.467 -0.000) 6.467 10.049 ( 0.000 -6.153 0.000) 6.153 10.065 ( -0.000 -5.829 0.000) 5.829 10.994 ( -0.000 5.636 0.000) 5.636 11.006 ( -0.000 5.679 -0.000) 5.679 11.040 ( 0.000 6.550 0.000) 6.550 11.063 ( 0.000 5.017 -0.000) 5.017 17.140 ( -0.000 0.113 0.000) 0.113 17.160 ( -0.000 -0.844 0.000) 0.844 17.491 ( -0.000 1.884 -0.000) 1.884 17.524 ( -0.000 0.280 0.000) 0.280 17.679 ( 0.000 1.691 0.000) 1.691 17.731 ( -0.000 -0.716 0.000) 0.716 17.854 ( -0.000 -0.221 0.000) 0.221 17.865 ( 0.000 -0.823 0.000) 0.823 30.823 ( -0.000 0.549 0.000) 0.549 30.840 ( 0.000 -0.253 0.000) 0.253 31.179 ( 0.000 0.153 0.000) 0.153 31.181 ( -0.000 0.034 -0.000) 0.034 50.228 ( -0.000 0.426 0.000) 0.426 50.443 ( -0.000 -10.355 0.000) 10.355 50.471 ( -0.000 -0.953 0.000) 0.953 50.649 ( 0.000 -9.780 0.000) 9.780 ======================= Grid point 162 (73/77) ======================= q-point: ( 0.20 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.141 4.146 0.423) 4.170 1.516 ( 0.169 1.258 0.380) 1.325 1.592 ( -0.047 1.084 0.905) 1.413 1.624 ( 0.160 -0.364 -0.993) 1.069 1.786 ( -0.928 3.462 -0.430) 3.610 1.825 ( 0.232 3.112 2.103) 3.763 1.888 ( -0.378 5.100 -0.060) 5.115 1.916 ( 1.589 3.438 0.267) 3.797 1.975 ( 0.721 4.271 -2.412) 4.958 2.010 ( 0.053 7.206 1.150) 7.297 2.065 ( 0.294 4.262 -0.296) 4.282 2.086 ( 0.410 2.107 -0.051) 2.147 2.185 ( -1.638 12.767 1.717) 12.986 2.247 ( -0.451 3.599 0.437) 3.653 2.365 ( 1.444 1.316 -0.253) 1.970 2.465 ( 2.345 2.259 -2.467) 4.085 2.579 ( 0.337 -1.389 0.811) 1.643 2.662 ( -0.671 -1.509 -0.056) 1.652 2.691 ( -3.816 3.359 -0.096) 5.085 2.739 ( 0.607 5.157 -1.020) 5.292 2.787 ( -0.007 4.656 -0.580) 4.692 2.836 ( -2.089 11.750 1.088) 11.984 2.864 ( -3.549 1.799 -0.508) 4.011 2.978 ( -0.419 1.674 -1.397) 2.221 2.997 ( 0.721 -2.986 -0.535) 3.118 3.082 ( -0.541 -4.572 -2.451) 5.216 3.171 ( 2.665 -6.005 2.859) 7.165 3.422 ( -2.308 -12.332 2.345) 12.763 3.740 ( 9.204 5.406 0.034) 10.674 3.854 ( 9.594 -0.738 -0.615) 9.642 4.207 ( 4.107 3.590 0.488) 5.477 4.326 ( 6.734 -0.597 0.873) 6.816 5.130 ( -5.234 13.839 -2.417) 14.992 5.268 ( -6.044 7.887 -1.457) 10.043 5.328 ( -5.156 10.748 0.410) 11.928 5.392 ( -4.350 9.077 2.261) 10.316 6.088 ( 0.192 2.706 0.001) 2.713 6.190 ( -0.292 -2.961 0.014) 2.976 6.642 ( -0.144 -1.703 -0.043) 1.709 6.668 ( -0.450 -2.911 0.067) 2.946 7.907 ( -0.456 -0.070 -0.473) 0.661 7.990 ( -0.082 -4.862 -0.164) 4.866 8.469 ( 1.870 -0.900 2.743) 3.439 8.483 ( 2.302 -1.827 3.039) 4.228 8.747 ( -3.580 -0.301 -4.042) 5.408 8.835 ( -3.063 -4.433 -3.570) 6.464 9.257 ( 1.632 2.777 1.490) 3.549 9.356 ( 0.412 -1.708 0.075) 1.759 9.803 ( -1.255 -1.438 0.099) 1.911 9.885 ( -0.455 -5.663 1.181) 5.802 10.006 ( -2.831 -3.128 0.897) 4.313 10.089 ( 1.459 -7.491 -0.247) 7.636 10.951 ( -2.191 7.339 -3.112) 8.267 11.031 ( 1.776 3.408 -3.154) 4.972 11.068 ( 2.386 6.934 2.126) 7.635 11.116 ( 3.576 4.388 3.096) 6.452 17.140 ( -0.021 0.133 -0.030) 0.138 17.160 ( 0.055 -0.894 0.012) 0.896 17.494 ( 0.298 1.830 0.105) 1.857 17.523 ( -0.138 0.449 -0.018) 0.470 17.679 ( 0.003 1.669 -0.043) 1.670 17.729 ( -0.192 -0.586 0.015) 0.617 17.853 ( -0.090 -0.105 -0.089) 0.164 17.866 ( 0.040 -0.846 0.044) 0.848 30.824 ( 0.066 0.606 0.009) 0.609 30.841 ( 0.105 -0.185 -0.015) 0.213 31.180 ( 0.169 0.295 -0.013) 0.340 31.185 ( 0.245 0.071 0.028) 0.257 50.224 ( -0.403 0.239 0.003) 0.468 50.439 ( -0.318 -10.055 -0.119) 10.060 50.465 ( -0.528 -1.879 -0.021) 1.952 50.646 ( -0.302 -10.221 0.122) 10.226 ======================= Grid point 163 (74/77) ======================= q-point: ( 0.40 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.122 3.279 0.222) 3.289 1.519 ( 0.110 1.205 0.328) 1.253 1.591 ( -0.026 0.532 0.295) 0.609 1.623 ( -0.133 0.114 -0.496) 0.526 1.787 ( 0.593 6.195 0.449) 6.240 1.836 ( 0.789 4.459 -1.086) 4.656 1.876 ( -0.958 6.610 1.600) 6.868 1.941 ( 0.440 4.784 -0.422) 4.823 1.951 ( -0.951 6.175 -0.202) 6.251 2.030 ( 0.882 4.549 -0.134) 4.635 2.077 ( 0.402 1.296 0.160) 1.366 2.091 ( 0.081 1.733 -0.010) 1.735 2.155 ( -1.090 14.786 0.749) 14.845 2.266 ( 3.045 0.568 2.365) 3.897 2.354 ( -3.200 -0.346 -2.604) 4.140 2.520 ( 2.328 1.170 -1.667) 3.093 2.594 ( 0.155 -0.840 -0.125) 0.863 2.613 ( -1.255 0.129 0.876) 1.535 2.658 ( 0.107 1.509 -0.049) 1.514 2.735 ( -0.341 2.115 -0.853) 2.306 2.772 ( -3.391 2.877 0.229) 4.453 2.801 ( -0.886 8.668 0.045) 8.713 2.838 ( 1.410 7.928 0.586) 8.074 2.962 ( -0.871 3.539 -1.013) 3.783 3.016 ( 0.783 -2.634 -0.261) 2.760 3.066 ( -0.694 -2.926 -0.383) 3.031 3.206 ( 0.866 -5.886 0.512) 5.971 3.391 ( -0.880 -12.285 1.358) 12.391 3.932 ( 7.907 6.179 -0.220) 10.037 4.004 ( 3.844 2.218 -0.911) 4.531 4.320 ( 5.348 4.012 1.672) 6.891 4.452 ( 4.530 0.321 0.753) 4.603 5.017 ( -4.566 10.915 -2.187) 12.032 5.136 ( -5.263 5.595 -1.983) 7.933 5.234 ( -3.224 9.672 1.315) 10.280 5.299 ( -3.705 6.118 1.356) 7.279 6.091 ( 0.111 2.679 0.002) 2.682 6.184 ( -0.187 -3.084 0.009) 3.089 6.640 ( -0.050 -1.738 -0.041) 1.739 6.660 ( -0.310 -2.856 0.055) 2.873 7.898 ( -0.270 -0.155 -0.276) 0.416 7.988 ( -0.065 -5.367 -0.113) 5.369 8.513 ( 1.884 -0.931 2.523) 3.284 8.543 ( 3.209 -2.237 4.077) 5.650 8.664 ( -3.888 0.384 -4.637) 6.063 8.768 ( -2.688 -4.349 -2.970) 5.913 9.288 ( 1.051 2.196 0.879) 2.588 9.363 ( 0.217 -1.219 0.022) 1.238 9.788 ( -0.261 -0.051 0.266) 0.376 9.863 ( -1.165 -3.880 0.455) 4.076 9.963 ( -1.260 -0.955 -0.005) 1.581 10.115 ( 0.900 -8.131 0.397) 8.190 10.921 ( -0.723 8.406 -1.269) 8.532 11.063 ( 1.086 2.098 -1.448) 2.771 11.109 ( 1.294 6.612 0.731) 6.777 11.172 ( 1.611 3.943 1.359) 4.471 17.139 ( -0.011 0.161 -0.018) 0.162 17.161 ( 0.032 -0.972 0.006) 0.972 17.500 ( 0.237 1.709 0.088) 1.728 17.520 ( -0.137 0.759 -0.035) 0.772 17.679 ( 0.010 1.627 -0.021) 1.627 17.725 ( -0.133 -0.356 0.000) 0.380 17.851 ( -0.029 0.025 -0.042) 0.057 17.866 ( 0.005 -0.842 0.018) 0.842 30.825 ( 0.043 0.697 0.005) 0.698 30.843 ( 0.064 -0.076 -0.010) 0.100 31.184 ( 0.135 0.457 0.002) 0.477 31.189 ( 0.121 0.203 0.008) 0.237 50.217 ( -0.249 -0.063 0.001) 0.257 50.433 ( -0.219 -9.167 -0.075) 9.170 50.456 ( -0.304 -3.774 -0.007) 3.786 50.640 ( -0.191 -10.930 0.072) 10.932 ======================= Grid point 166 (75/77) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -0.000 -1.740 0.000) 1.740 1.510 ( 0.000 1.740 0.000) 1.740 1.611 ( 0.000 -0.363 0.000) 0.363 1.611 ( -0.000 0.363 -0.000) 0.363 1.819 ( 0.000 -0.711 -0.000) 0.711 1.819 ( -0.000 0.711 -0.000) 0.711 1.927 ( -0.000 -0.250 0.000) 0.250 1.927 ( 0.000 0.250 0.000) 0.250 2.061 ( 0.000 -3.679 0.000) 3.679 2.061 ( -0.000 3.679 0.000) 3.679 2.113 ( -0.000 -0.927 -0.000) 0.927 2.113 ( -0.000 0.927 -0.000) 0.927 2.308 ( -0.000 -1.313 0.000) 1.313 2.308 ( -0.000 1.313 -0.000) 1.313 2.434 ( 0.000 -5.350 0.000) 5.350 2.434 ( 0.000 5.350 0.000) 5.350 2.613 ( -0.000 -1.895 0.000) 1.895 2.613 ( -0.000 1.895 0.000) 1.895 2.814 ( -0.000 -2.625 0.000) 2.625 2.814 ( -0.000 2.626 0.000) 2.626 2.830 ( 0.000 -5.473 0.000) 5.473 2.830 ( 0.000 5.473 -0.000) 5.473 2.984 ( 0.000 -0.410 -0.000) 0.410 2.984 ( -0.000 0.410 0.000) 0.410 3.017 ( -0.000 -6.495 0.000) 6.495 3.017 ( -0.000 6.495 0.000) 6.495 3.181 ( 0.000 -14.259 0.000) 14.259 3.181 ( 0.000 14.259 0.000) 14.259 3.704 ( -0.000 -2.245 0.000) 2.245 3.704 ( -0.000 2.245 0.000) 2.245 4.218 ( 0.000 -2.212 0.000) 2.212 4.218 ( 0.000 2.212 0.000) 2.212 5.383 ( -0.000 -3.973 0.000) 3.973 5.383 ( 0.000 3.973 0.000) 3.973 5.528 ( -0.000 -1.901 0.000) 1.901 5.528 ( -0.000 1.901 -0.000) 1.901 6.139 ( -0.000 -2.659 0.000) 2.659 6.139 ( -0.000 2.659 0.000) 2.659 6.637 ( 0.000 -0.772 0.000) 0.772 6.637 ( 0.000 0.772 0.000) 0.772 7.928 ( -0.000 -1.813 0.000) 1.813 7.928 ( -0.000 1.813 0.000) 1.813 8.440 ( 0.000 -0.135 0.000) 0.135 8.440 ( 0.000 0.135 0.000) 0.135 8.801 ( 0.000 -2.139 0.000) 2.139 8.801 ( 0.000 2.139 0.000) 2.139 9.303 ( 0.000 -2.960 0.000) 2.960 9.303 ( 0.000 2.961 0.000) 2.961 9.803 ( -0.000 -1.178 -0.000) 1.178 9.803 ( -0.000 1.178 0.000) 1.178 9.992 ( 0.000 -0.727 0.000) 0.727 9.992 ( 0.000 0.727 0.000) 0.727 11.055 ( -0.000 -0.451 0.000) 0.451 11.055 ( 0.000 0.451 0.000) 0.451 11.114 ( -0.000 -0.495 -0.000) 0.495 11.114 ( 0.000 0.495 0.000) 0.495 17.146 ( -0.000 -0.500 0.000) 0.500 17.146 ( -0.000 0.500 0.000) 0.500 17.518 ( 0.000 -0.868 0.000) 0.868 17.518 ( -0.000 0.868 0.000) 0.868 17.710 ( 0.000 -1.368 0.000) 1.368 17.710 ( -0.000 1.368 0.000) 1.368 17.854 ( 0.000 -0.288 0.000) 0.288 17.854 ( -0.000 0.288 -0.000) 0.288 30.833 ( 0.000 -0.418 0.000) 0.418 30.833 ( -0.000 0.418 0.000) 0.418 31.181 ( -0.000 -0.073 0.000) 0.073 31.181 ( 0.000 0.073 0.000) 0.073 50.285 ( -0.000 -5.376 0.000) 5.376 50.285 ( -0.000 5.376 0.000) 5.376 50.506 ( 0.000 -4.506 0.000) 4.506 50.506 ( 0.000 4.506 0.000) 4.506 ======================= Grid point 170 (76/77) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -0.150 -1.889 0.192) 1.905 1.508 ( -0.150 1.889 0.192) 1.905 1.610 ( -0.027 -0.843 0.172) 0.861 1.610 ( -0.027 0.844 0.172) 0.861 1.835 ( 1.401 -1.507 1.093) 2.330 1.835 ( 1.401 1.507 1.093) 2.330 1.940 ( 1.195 -0.631 -1.151) 1.775 1.940 ( 1.195 0.631 -1.151) 1.775 2.064 ( 0.131 -2.884 -0.580) 2.945 2.064 ( 0.131 2.884 -0.580) 2.945 2.106 ( -0.535 -1.308 0.163) 1.423 2.106 ( -0.535 1.308 0.163) 1.423 2.303 ( -0.504 -2.044 0.561) 2.179 2.303 ( -0.504 2.044 0.561) 2.179 2.440 ( 0.439 -7.011 -1.057) 7.104 2.440 ( 0.439 7.011 -1.057) 7.104 2.595 ( -1.000 -4.350 0.952) 4.564 2.595 ( -1.000 4.350 0.952) 4.564 2.746 ( -4.446 -2.717 -0.951) 5.297 2.746 ( -4.446 2.717 -0.951) 5.297 2.869 ( 1.946 -4.789 0.522) 5.196 2.869 ( 1.946 4.789 0.522) 5.196 2.998 ( -1.474 -4.382 -0.856) 4.702 2.998 ( -1.474 4.382 -0.857) 4.702 3.020 ( 2.353 -3.089 1.398) 4.127 3.020 ( 2.353 3.089 1.398) 4.127 3.161 ( -1.515 -12.608 -0.365) 12.704 3.161 ( -1.515 12.608 -0.365) 12.704 3.817 ( 10.004 -2.750 -0.201) 10.377 3.817 ( 10.004 2.750 -0.201) 10.377 4.278 ( 5.777 -3.481 0.758) 6.788 4.278 ( 5.777 3.481 0.758) 6.788 5.310 ( -6.910 -3.647 -2.314) 8.149 5.310 ( -6.910 3.647 -2.314) 8.149 5.466 ( -5.807 -1.966 1.768) 6.381 5.466 ( -5.807 1.966 1.768) 6.381 6.139 ( -0.035 -2.414 0.023) 2.415 6.139 ( -0.035 2.414 0.023) 2.415 6.634 ( -0.251 -0.668 0.002) 0.713 6.634 ( -0.251 0.668 0.002) 0.713 7.923 ( -0.419 -1.915 -0.304) 1.984 7.923 ( -0.419 1.915 -0.304) 1.984 8.462 ( 2.069 -0.313 2.940) 3.609 8.462 ( 2.069 0.313 2.940) 3.609 8.766 ( -3.222 -2.299 -3.797) 5.485 8.766 ( -3.222 2.299 -3.797) 5.485 9.314 ( 0.939 -2.611 0.590) 2.837 9.314 ( 0.939 2.611 0.590) 2.837 9.805 ( 0.040 -2.021 0.769) 2.163 9.805 ( 0.040 2.022 0.770) 2.163 9.990 ( -0.082 -2.022 0.293) 2.044 9.990 ( -0.082 2.022 0.293) 2.044 11.046 ( -0.330 -2.060 -3.014) 3.666 11.046 ( -0.330 2.061 -3.014) 3.666 11.150 ( 2.724 -1.190 2.516) 3.894 11.150 ( 2.724 1.190 2.516) 3.894 17.146 ( 0.004 -0.516 -0.009) 0.516 17.146 ( 0.004 0.516 -0.009) 0.516 17.520 ( 0.131 -0.749 0.052) 0.762 17.520 ( 0.131 0.749 0.052) 0.762 17.709 ( -0.049 -1.329 -0.056) 1.331 17.709 ( -0.049 1.329 -0.056) 1.331 17.855 ( 0.017 -0.324 0.011) 0.325 17.855 ( 0.017 0.324 0.011) 0.325 30.835 ( 0.143 -0.438 -0.001) 0.461 30.835 ( 0.143 0.438 -0.001) 0.461 31.185 ( 0.291 -0.103 0.004) 0.309 31.185 ( 0.291 0.103 0.004) 0.309 50.279 ( -0.566 -5.406 0.002) 5.436 50.279 ( -0.566 5.406 0.002) 5.436 50.497 ( -0.759 -4.599 -0.004) 4.661 50.497 ( -0.759 4.599 -0.004) 4.661 ======================= Grid point 172 (77/77) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -0.053 -2.093 0.110) 2.097 1.506 ( -0.053 2.093 0.110) 2.097 1.610 ( 0.010 -1.145 0.109) 1.150 1.610 ( 0.010 1.145 0.109) 1.150 1.861 ( 0.876 -1.340 0.722) 1.756 1.861 ( 0.876 1.340 0.722) 1.756 1.965 ( 1.080 -1.668 -0.703) 2.107 1.965 ( 1.080 1.668 -0.703) 2.107 2.058 ( -0.636 -3.352 -0.312) 3.426 2.058 ( -0.636 3.352 -0.312) 3.426 2.100 ( -0.024 -1.482 0.052) 1.484 2.100 ( -0.024 1.482 0.052) 1.484 2.293 ( -0.354 -2.444 0.239) 2.481 2.293 ( -0.353 2.445 0.239) 2.482 2.438 ( -0.529 -10.743 -0.550) 10.770 2.438 ( -0.529 10.743 -0.550) 10.770 2.596 ( 0.744 -2.505 0.606) 2.683 2.596 ( 0.744 2.505 0.606) 2.683 2.678 ( -1.980 -2.430 -0.646) 3.200 2.678 ( -1.980 2.430 -0.646) 3.200 2.883 ( -0.336 -3.940 0.826) 4.040 2.883 ( -0.336 3.940 0.826) 4.040 2.978 ( -0.275 -2.504 -0.681) 2.609 2.978 ( -0.275 2.504 -0.681) 2.609 3.055 ( 0.987 -3.635 0.305) 3.779 3.055 ( 0.987 3.635 0.305) 3.779 3.138 ( -0.693 -10.763 0.021) 10.785 3.138 ( -0.693 10.763 0.021) 10.785 4.007 ( 6.788 -1.734 -0.444) 7.020 4.007 ( 6.788 1.734 -0.444) 7.020 4.404 ( 5.159 -4.109 1.101) 6.687 4.404 ( 5.159 4.109 1.101) 6.687 5.162 ( -5.909 -3.173 -2.106) 7.030 5.162 ( -5.909 3.173 -2.106) 7.030 5.350 ( -4.366 -1.605 1.418) 4.863 5.350 ( -4.366 1.605 1.418) 4.863 6.138 ( -0.036 -2.055 0.012) 2.055 6.138 ( -0.036 2.055 0.012) 2.055 6.629 ( -0.163 -0.449 0.001) 0.478 6.629 ( -0.163 0.449 0.001) 0.478 7.916 ( -0.256 -2.060 -0.181) 2.084 7.916 ( -0.256 2.060 -0.181) 2.084 8.511 ( 2.219 -0.820 3.006) 3.825 8.511 ( 2.219 0.821 3.006) 3.825 8.696 ( -2.898 -2.705 -3.489) 5.281 8.696 ( -2.898 2.705 -3.489) 5.281 9.332 ( 0.614 -1.994 0.370) 2.119 9.332 ( 0.614 1.994 0.370) 2.119 9.803 ( -0.171 -1.885 0.297) 1.916 9.803 ( -0.171 1.885 0.297) 1.916 9.991 ( 0.098 -3.946 0.292) 3.958 9.991 ( 0.098 3.946 0.292) 3.958 11.044 ( 0.112 -3.726 -1.304) 3.949 11.044 ( 0.112 3.726 -1.304) 3.949 11.195 ( 1.347 -1.657 1.006) 2.361 11.195 ( 1.347 1.657 1.006) 2.361 17.146 ( 0.002 -0.541 -0.005) 0.541 17.146 ( 0.002 0.541 -0.005) 0.541 17.522 ( 0.083 -0.507 0.033) 0.515 17.522 ( 0.083 0.507 0.033) 0.515 17.708 ( -0.031 -1.253 -0.035) 1.254 17.708 ( -0.031 1.253 -0.035) 1.254 17.855 ( 0.011 -0.355 0.007) 0.355 17.855 ( 0.011 0.355 0.007) 0.355 30.837 ( 0.089 -0.468 -0.001) 0.477 30.837 ( 0.089 0.468 -0.001) 0.477 31.190 ( 0.181 -0.111 0.002) 0.212 31.190 ( 0.181 0.111 0.002) 0.212 50.269 ( -0.350 -5.454 0.001) 5.465 50.269 ( -0.350 5.454 0.001) 5.465 50.484 ( -0.470 -4.743 -0.003) 4.767 50.484 ( -0.470 4.743 -0.003) 4.767 =================== 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 3/17280 10.0 78.110 110.402 46.104 0.000 7.999 0.000 3/17280 20.0 15.335 31.938 10.032 0.000 1.449 0.000 3/17280 30.0 7.088 17.970 4.945 0.000 0.611 0.000 3/17280 40.0 4.596 13.084 3.288 0.000 0.375 0.000 3/17280 50.0 3.452 10.547 2.492 0.000 0.277 0.000 3/17280 60.0 2.794 8.931 2.024 0.000 0.225 0.000 3/17280 70.0 2.363 7.781 1.714 0.000 0.192 0.000 3/17280 80.0 2.057 6.909 1.494 0.000 0.170 0.000 3/17280 90.0 1.826 6.219 1.327 0.000 0.153 0.000 3/17280 100.0 1.644 5.658 1.197 0.000 0.140 0.000 3/17280 110.0 1.498 5.192 1.091 0.000 0.129 0.000 3/17280 120.0 1.376 4.797 1.004 0.000 0.119 0.000 3/17280 130.0 1.274 4.458 0.929 0.000 0.111 0.000 3/17280 140.0 1.186 4.163 0.866 0.000 0.104 0.000 3/17280 150.0 1.110 3.905 0.810 0.000 0.098 0.000 3/17280 160.0 1.043 3.676 0.762 0.000 0.092 0.000 3/17280 170.0 0.984 3.473 0.718 0.000 0.087 0.000 3/17280 180.0 0.931 3.290 0.680 0.000 0.083 0.000 3/17280 190.0 0.883 3.126 0.645 0.000 0.079 0.000 3/17280 200.0 0.841 2.977 0.614 0.000 0.075 0.000 3/17280 210.0 0.802 2.841 0.586 0.000 0.072 0.000 3/17280 220.0 0.766 2.717 0.560 0.000 0.068 0.000 3/17280 230.0 0.734 2.603 0.536 0.000 0.066 0.000 3/17280 240.0 0.704 2.499 0.514 0.000 0.063 0.000 3/17280 250.0 0.677 2.402 0.494 0.000 0.061 0.000 3/17280 260.0 0.651 2.312 0.476 0.000 0.058 0.000 3/17280 270.0 0.628 2.229 0.458 0.000 0.056 0.000 3/17280 280.0 0.606 2.152 0.442 0.000 0.054 0.000 3/17280 290.0 0.586 2.080 0.427 0.000 0.052 0.000 3/17280 300.0 0.566 2.012 0.413 0.000 0.051 0.000 3/17280 310.0 0.549 1.949 0.400 0.000 0.049 0.000 3/17280 320.0 0.532 1.890 0.388 0.000 0.048 0.000 3/17280 330.0 0.516 1.834 0.376 0.000 0.046 0.000 3/17280 340.0 0.501 1.781 0.365 0.000 0.045 0.000 3/17280 350.0 0.487 1.731 0.355 0.000 0.044 0.000 3/17280 360.0 0.474 1.684 0.345 0.000 0.042 0.000 3/17280 370.0 0.461 1.640 0.336 0.000 0.041 0.000 3/17280 380.0 0.449 1.598 0.328 0.000 0.040 0.000 3/17280 390.0 0.438 1.558 0.319 0.000 0.039 0.000 3/17280 400.0 0.427 1.520 0.311 0.000 0.038 0.000 3/17280 410.0 0.417 1.483 0.304 0.000 0.037 0.000 3/17280 420.0 0.407 1.449 0.297 0.000 0.036 0.000 3/17280 430.0 0.398 1.416 0.290 0.000 0.036 0.000 3/17280 440.0 0.389 1.384 0.283 0.000 0.035 0.000 3/17280 450.0 0.381 1.354 0.277 0.000 0.034 0.000 3/17280 460.0 0.372 1.326 0.271 0.000 0.033 0.000 3/17280 470.0 0.365 1.298 0.266 0.000 0.033 0.000 3/17280 480.0 0.357 1.272 0.260 0.000 0.032 0.000 3/17280 490.0 0.350 1.246 0.255 0.000 0.031 0.000 3/17280 500.0 0.343 1.222 0.250 0.000 0.031 0.000 3/17280 510.0 0.337 1.199 0.245 0.000 0.030 0.000 3/17280 520.0 0.330 1.176 0.240 0.000 0.030 0.000 3/17280 530.0 0.324 1.155 0.236 0.000 0.029 0.000 3/17280 540.0 0.318 1.134 0.232 0.000 0.028 0.000 3/17280 550.0 0.312 1.114 0.227 0.000 0.028 0.000 3/17280 560.0 0.307 1.095 0.223 0.000 0.027 0.000 3/17280 570.0 0.302 1.076 0.220 0.000 0.027 0.000 3/17280 580.0 0.297 1.058 0.216 0.000 0.027 0.000 3/17280 590.0 0.292 1.040 0.212 0.000 0.026 0.000 3/17280 600.0 0.287 1.024 0.209 0.000 0.026 0.000 3/17280 610.0 0.282 1.007 0.205 0.000 0.025 0.000 3/17280 620.0 0.278 0.992 0.202 0.000 0.025 0.000 3/17280 630.0 0.274 0.976 0.199 0.000 0.025 0.000 3/17280 640.0 0.269 0.962 0.196 0.000 0.024 0.000 3/17280 650.0 0.265 0.947 0.193 0.000 0.024 0.000 3/17280 660.0 0.261 0.933 0.190 0.000 0.023 0.000 3/17280 670.0 0.257 0.920 0.187 0.000 0.023 0.000 3/17280 680.0 0.254 0.907 0.185 0.000 0.023 0.000 3/17280 690.0 0.250 0.894 0.182 0.000 0.022 0.000 3/17280 700.0 0.247 0.882 0.179 0.000 0.022 0.000 3/17280 710.0 0.243 0.870 0.177 0.000 0.022 0.000 3/17280 720.0 0.240 0.858 0.174 0.000 0.022 0.000 3/17280 730.0 0.237 0.847 0.172 0.000 0.021 0.000 3/17280 740.0 0.234 0.836 0.170 0.000 0.021 0.000 3/17280 750.0 0.231 0.825 0.168 0.000 0.021 0.000 3/17280 760.0 0.228 0.815 0.165 0.000 0.020 0.000 3/17280 770.0 0.225 0.805 0.163 0.000 0.020 0.000 3/17280 780.0 0.222 0.795 0.161 0.000 0.020 0.000 3/17280 790.0 0.219 0.785 0.159 0.000 0.020 0.000 3/17280 800.0 0.216 0.776 0.157 0.000 0.019 0.000 3/17280 810.0 0.214 0.766 0.155 0.000 0.019 0.000 3/17280 820.0 0.211 0.757 0.153 0.000 0.019 0.000 3/17280 830.0 0.209 0.749 0.152 0.000 0.019 0.000 3/17280 840.0 0.206 0.740 0.150 0.000 0.019 0.000 3/17280 850.0 0.204 0.732 0.148 0.000 0.018 0.000 3/17280 860.0 0.202 0.724 0.146 0.000 0.018 0.000 3/17280 870.0 0.199 0.716 0.145 0.000 0.018 0.000 3/17280 880.0 0.197 0.708 0.143 0.000 0.018 0.000 3/17280 890.0 0.195 0.700 0.142 0.000 0.018 0.000 3/17280 900.0 0.193 0.693 0.140 0.000 0.017 0.000 3/17280 910.0 0.191 0.685 0.139 0.000 0.017 0.000 3/17280 920.0 0.189 0.678 0.137 0.000 0.017 0.000 3/17280 930.0 0.187 0.671 0.136 0.000 0.017 0.000 3/17280 940.0 0.185 0.665 0.134 0.000 0.017 0.000 3/17280 950.0 0.183 0.658 0.133 0.000 0.016 0.000 3/17280 960.0 0.181 0.651 0.131 0.000 0.016 0.000 3/17280 970.0 0.179 0.645 0.130 0.000 0.016 0.000 3/17280 980.0 0.178 0.639 0.129 0.000 0.016 0.000 3/17280 990.0 0.176 0.632 0.128 0.000 0.016 0.000 3/17280 1000.0 0.174 0.626 0.126 0.000 0.016 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m5124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:50:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|