----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 16:57:49]------------------------- 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 10.958771880456073 0.000000000000000 0.000000000000000 b 0.000000000000000 4.380641360000000 0.000000000000000 c -0.287763098016789 0.000000000000000 13.929411835924485 Atomic positions (fractional): *1 Ba 0.40868475995038 0.25000000000000 0.17736035199862 137.327 *2 Ba 0.19868823970561 0.75000000000000 0.39346378707851 137.327 *3 Ba 0.33124921224932 0.25000000000000 0.64348514203551 137.327 4 Ba 0.80131176029439 0.25000000000000 0.60653621292149 137.327 5 Ba 0.59131524004962 0.75000000000000 0.82263964800138 137.327 *6 Ba 0.08417075822204 0.75000000000000 0.90435652200137 137.327 7 Ba 0.91582924177796 0.25000000000000 0.09564347799863 137.327 8 Ba 0.66875078775068 0.75000000000000 0.35651485796449 137.327 *9 Cu 0.16589405210766 0.75000000000000 0.15345414953664 63.546 10 Cu 0.83410594789234 0.25000000000000 0.84654585046336 63.546 *11 Cu 0.56894794853204 0.75000000000000 0.59274369413671 63.546 12 Cu 0.43105205146796 0.25000000000000 0.40725630586329 63.546 *13 I 0.34940658446260 0.25000000000000 0.91313373486666 126.904 *14 I 0.06559224049604 0.75000000000000 0.64349611810147 126.904 15 I 0.93440775950396 0.25000000000000 0.35650388189853 126.904 16 I 0.65059341553740 0.75000000000000 0.08686626513334 126.904 *17 O 0.55543909528979 0.25000000000000 0.32552493569713 15.999 *18 O 0.96940944459880 0.25000000000000 0.91876848213280 15.999 *19 O 0.69870669650329 0.25000000000000 0.77241827489969 15.999 *20 O 0.71340649086470 0.75000000000000 0.53466959567425 15.999 21 O 0.03059055540120 0.75000000000000 0.08123151786720 15.999 22 O 0.30129330349671 0.75000000000000 0.22758172510031 15.999 23 O 0.28659350913530 0.25000000000000 0.46533040432575 15.999 24 O 0.44456090471021 0.75000000000000 0.67447506430287 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.958771880456073 0.000000000000000 0.000000000000000 b 0.000000000000000 4.380641360000000 0.000000000000000 c -0.287763098016789 0.000000000000000 13.929411835924485 Atomic positions (fractional): *1 Ba 0.40868475995038 0.25000000000000 0.17736035199862 137.327 > 1 *2 Ba 0.19868823970561 0.75000000000000 0.39346378707851 137.327 > 2 *3 Ba 0.33124921224932 0.25000000000000 0.64348514203551 137.327 > 3 4 Ba 0.80131176029439 0.25000000000000 0.60653621292149 137.327 > 4 5 Ba 0.59131524004962 0.75000000000000 0.82263964800138 137.327 > 5 *6 Ba 0.08417075822204 0.75000000000000 0.90435652200137 137.327 > 6 7 Ba 0.91582924177796 0.25000000000000 0.09564347799863 137.327 > 7 8 Ba 0.66875078775068 0.75000000000000 0.35651485796449 137.327 > 8 *9 Cu 0.16589405210766 0.75000000000000 0.15345414953664 63.546 > 9 10 Cu 0.83410594789234 0.25000000000000 0.84654585046336 63.546 > 10 *11 Cu 0.56894794853204 0.75000000000000 0.59274369413671 63.546 > 11 12 Cu 0.43105205146796 0.25000000000000 0.40725630586329 63.546 > 12 *13 I 0.34940658446260 0.25000000000000 0.91313373486666 126.904 > 13 *14 I 0.06559224049604 0.75000000000000 0.64349611810147 126.904 > 14 15 I 0.93440775950396 0.25000000000000 0.35650388189853 126.904 > 15 16 I 0.65059341553740 0.75000000000000 0.08686626513334 126.904 > 16 *17 O 0.55543909528979 0.25000000000000 0.32552493569713 15.999 > 17 *18 O 0.96940944459880 0.25000000000000 0.91876848213280 15.999 > 18 *19 O 0.69870669650329 0.25000000000000 0.77241827489969 15.999 > 19 *20 O 0.71340649086470 0.75000000000000 0.53466959567425 15.999 > 20 21 O 0.03059055540120 0.75000000000000 0.08123151786720 15.999 > 21 22 O 0.30129330349671 0.75000000000000 0.22758172510031 15.999 > 22 23 O 0.28659350913530 0.25000000000000 0.46533040432575 15.999 > 23 24 O 0.44456090471021 0.75000000000000 0.67447506430287 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.917543760912146 0.000000000000000 0.000000000000000 b 0.000000000000000 13.141924080000001 0.000000000000000 c -0.287763098016789 0.000000000000000 13.929411835924485 Atomic positions (fractional): *1 Ba 0.20434237997519 0.08333333333333 0.17736035199862 137.327 > 1 2 Ba 0.70434237997519 0.08333333333333 0.17736035199862 137.327 > 1 3 Ba 0.20434237997519 0.41666666666667 0.17736035199862 137.327 > 1 4 Ba 0.70434237997519 0.41666666666667 0.17736035199862 137.327 > 1 5 Ba 0.20434237997519 0.75000000000000 0.17736035199862 137.327 > 1 6 Ba 0.70434237997519 0.75000000000000 0.17736035199862 137.327 > 1 *7 Ba 0.09934411985281 0.25000000000000 0.39346378707851 137.327 > 2 8 Ba 0.59934411985281 0.25000000000000 0.39346378707851 137.327 > 2 9 Ba 0.09934411985281 0.58333333333333 0.39346378707851 137.327 > 2 10 Ba 0.59934411985281 0.58333333333333 0.39346378707851 137.327 > 2 11 Ba 0.09934411985281 0.91666666666667 0.39346378707851 137.327 > 2 12 Ba 0.59934411985281 0.91666666666667 0.39346378707851 137.327 > 2 *13 Ba 0.16562460612466 0.08333333333333 0.64348514203551 137.327 > 3 14 Ba 0.66562460612466 0.08333333333333 0.64348514203551 137.327 > 3 15 Ba 0.16562460612466 0.41666666666667 0.64348514203551 137.327 > 3 16 Ba 0.66562460612466 0.41666666666667 0.64348514203551 137.327 > 3 17 Ba 0.16562460612466 0.75000000000000 0.64348514203551 137.327 > 3 18 Ba 0.66562460612466 0.75000000000000 0.64348514203551 137.327 > 3 19 Ba 0.40065588014719 0.08333333333333 0.60653621292149 137.327 > 4 20 Ba 0.90065588014719 0.08333333333333 0.60653621292149 137.327 > 4 21 Ba 0.40065588014719 0.41666666666667 0.60653621292149 137.327 > 4 22 Ba 0.90065588014719 0.41666666666667 0.60653621292149 137.327 > 4 23 Ba 0.40065588014719 0.75000000000000 0.60653621292149 137.327 > 4 24 Ba 0.90065588014719 0.75000000000000 0.60653621292149 137.327 > 4 25 Ba 0.29565762002481 0.25000000000000 0.82263964800138 137.327 > 5 26 Ba 0.79565762002481 0.25000000000000 0.82263964800138 137.327 > 5 27 Ba 0.29565762002481 0.58333333333333 0.82263964800138 137.327 > 5 28 Ba 0.79565762002481 0.58333333333333 0.82263964800138 137.327 > 5 29 Ba 0.29565762002481 0.91666666666667 0.82263964800138 137.327 > 5 30 Ba 0.79565762002481 0.91666666666667 0.82263964800138 137.327 > 5 *31 Ba 0.04208537911102 0.25000000000000 0.90435652200137 137.327 > 6 32 Ba 0.54208537911102 0.25000000000000 0.90435652200137 137.327 > 6 33 Ba 0.04208537911102 0.58333333333333 0.90435652200137 137.327 > 6 34 Ba 0.54208537911102 0.58333333333333 0.90435652200137 137.327 > 6 35 Ba 0.04208537911102 0.91666666666667 0.90435652200137 137.327 > 6 36 Ba 0.54208537911102 0.91666666666667 0.90435652200137 137.327 > 6 37 Ba 0.45791462088898 0.08333333333333 0.09564347799863 137.327 > 7 38 Ba 0.95791462088898 0.08333333333333 0.09564347799863 137.327 > 7 39 Ba 0.45791462088898 0.41666666666667 0.09564347799863 137.327 > 7 40 Ba 0.95791462088898 0.41666666666667 0.09564347799863 137.327 > 7 41 Ba 0.45791462088898 0.75000000000000 0.09564347799863 137.327 > 7 42 Ba 0.95791462088898 0.75000000000000 0.09564347799863 137.327 > 7 43 Ba 0.33437539387534 0.25000000000000 0.35651485796449 137.327 > 8 44 Ba 0.83437539387534 0.25000000000000 0.35651485796449 137.327 > 8 45 Ba 0.33437539387534 0.58333333333333 0.35651485796449 137.327 > 8 46 Ba 0.83437539387534 0.58333333333333 0.35651485796449 137.327 > 8 47 Ba 0.33437539387534 0.91666666666667 0.35651485796449 137.327 > 8 48 Ba 0.83437539387534 0.91666666666667 0.35651485796449 137.327 > 8 *49 Cu 0.08294702605383 0.25000000000000 0.15345414953664 63.546 > 9 50 Cu 0.58294702605383 0.25000000000000 0.15345414953664 63.546 > 9 51 Cu 0.08294702605383 0.58333333333333 0.15345414953664 63.546 > 9 52 Cu 0.58294702605383 0.58333333333333 0.15345414953664 63.546 > 9 53 Cu 0.08294702605383 0.91666666666667 0.15345414953664 63.546 > 9 54 Cu 0.58294702605383 0.91666666666667 0.15345414953664 63.546 > 9 55 Cu 0.41705297394617 0.08333333333333 0.84654585046336 63.546 > 10 56 Cu 0.91705297394617 0.08333333333333 0.84654585046336 63.546 > 10 57 Cu 0.41705297394617 0.41666666666667 0.84654585046336 63.546 > 10 58 Cu 0.91705297394617 0.41666666666667 0.84654585046336 63.546 > 10 59 Cu 0.41705297394617 0.75000000000000 0.84654585046336 63.546 > 10 60 Cu 0.91705297394617 0.75000000000000 0.84654585046336 63.546 > 10 *61 Cu 0.28447397426602 0.25000000000000 0.59274369413671 63.546 > 11 62 Cu 0.78447397426602 0.25000000000000 0.59274369413671 63.546 > 11 63 Cu 0.28447397426602 0.58333333333333 0.59274369413671 63.546 > 11 64 Cu 0.78447397426602 0.58333333333333 0.59274369413671 63.546 > 11 65 Cu 0.28447397426602 0.91666666666667 0.59274369413671 63.546 > 11 66 Cu 0.78447397426602 0.91666666666667 0.59274369413671 63.546 > 11 67 Cu 0.21552602573398 0.08333333333333 0.40725630586329 63.546 > 12 68 Cu 0.71552602573398 0.08333333333333 0.40725630586329 63.546 > 12 69 Cu 0.21552602573398 0.41666666666667 0.40725630586329 63.546 > 12 70 Cu 0.71552602573398 0.41666666666667 0.40725630586329 63.546 > 12 71 Cu 0.21552602573398 0.75000000000000 0.40725630586329 63.546 > 12 72 Cu 0.71552602573398 0.75000000000000 0.40725630586329 63.546 > 12 *73 I 0.17470329223130 0.08333333333333 0.91313373486666 126.904 > 13 74 I 0.67470329223130 0.08333333333333 0.91313373486666 126.904 > 13 75 I 0.17470329223130 0.41666666666667 0.91313373486666 126.904 > 13 76 I 0.67470329223130 0.41666666666667 0.91313373486666 126.904 > 13 77 I 0.17470329223130 0.75000000000000 0.91313373486666 126.904 > 13 78 I 0.67470329223130 0.75000000000000 0.91313373486666 126.904 > 13 *79 I 0.03279612024802 0.25000000000000 0.64349611810147 126.904 > 14 80 I 0.53279612024802 0.25000000000000 0.64349611810147 126.904 > 14 81 I 0.03279612024802 0.58333333333333 0.64349611810147 126.904 > 14 82 I 0.53279612024802 0.58333333333333 0.64349611810147 126.904 > 14 83 I 0.03279612024802 0.91666666666667 0.64349611810147 126.904 > 14 84 I 0.53279612024802 0.91666666666667 0.64349611810147 126.904 > 14 85 I 0.46720387975198 0.08333333333333 0.35650388189853 126.904 > 15 86 I 0.96720387975198 0.08333333333333 0.35650388189853 126.904 > 15 87 I 0.46720387975198 0.41666666666667 0.35650388189853 126.904 > 15 88 I 0.96720387975198 0.41666666666667 0.35650388189853 126.904 > 15 89 I 0.46720387975198 0.75000000000000 0.35650388189853 126.904 > 15 90 I 0.96720387975198 0.75000000000000 0.35650388189853 126.904 > 15 91 I 0.32529670776870 0.25000000000000 0.08686626513334 126.904 > 16 92 I 0.82529670776870 0.25000000000000 0.08686626513334 126.904 > 16 93 I 0.32529670776870 0.58333333333333 0.08686626513334 126.904 > 16 94 I 0.82529670776870 0.58333333333333 0.08686626513334 126.904 > 16 95 I 0.32529670776870 0.91666666666667 0.08686626513334 126.904 > 16 96 I 0.82529670776870 0.91666666666667 0.08686626513334 126.904 > 16 *97 O 0.27771954764490 0.08333333333333 0.32552493569713 15.999 > 17 98 O 0.77771954764490 0.08333333333333 0.32552493569713 15.999 > 17 99 O 0.27771954764490 0.41666666666667 0.32552493569713 15.999 > 17 100 O 0.77771954764490 0.41666666666667 0.32552493569713 15.999 > 17 101 O 0.27771954764490 0.75000000000000 0.32552493569713 15.999 > 17 102 O 0.77771954764490 0.75000000000000 0.32552493569713 15.999 > 17 *103 O 0.48470472229940 0.08333333333333 0.91876848213280 15.999 > 18 104 O 0.98470472229940 0.08333333333333 0.91876848213280 15.999 > 18 105 O 0.48470472229940 0.41666666666667 0.91876848213280 15.999 > 18 106 O 0.98470472229940 0.41666666666667 0.91876848213280 15.999 > 18 107 O 0.48470472229940 0.75000000000000 0.91876848213280 15.999 > 18 108 O 0.98470472229940 0.75000000000000 0.91876848213280 15.999 > 18 *109 O 0.34935334825165 0.08333333333333 0.77241827489969 15.999 > 19 110 O 0.84935334825165 0.08333333333333 0.77241827489969 15.999 > 19 111 O 0.34935334825165 0.41666666666667 0.77241827489969 15.999 > 19 112 O 0.84935334825165 0.41666666666667 0.77241827489969 15.999 > 19 113 O 0.34935334825165 0.75000000000000 0.77241827489969 15.999 > 19 114 O 0.84935334825165 0.75000000000000 0.77241827489969 15.999 > 19 *115 O 0.35670324543235 0.25000000000000 0.53466959567425 15.999 > 20 116 O 0.85670324543235 0.25000000000000 0.53466959567425 15.999 > 20 117 O 0.35670324543235 0.58333333333333 0.53466959567425 15.999 > 20 118 O 0.85670324543235 0.58333333333333 0.53466959567425 15.999 > 20 119 O 0.35670324543235 0.91666666666667 0.53466959567425 15.999 > 20 120 O 0.85670324543235 0.91666666666667 0.53466959567425 15.999 > 20 121 O 0.01529527770060 0.25000000000000 0.08123151786720 15.999 > 21 122 O 0.51529527770060 0.25000000000000 0.08123151786720 15.999 > 21 123 O 0.01529527770060 0.58333333333333 0.08123151786720 15.999 > 21 124 O 0.51529527770060 0.58333333333333 0.08123151786720 15.999 > 21 125 O 0.01529527770060 0.91666666666667 0.08123151786720 15.999 > 21 126 O 0.51529527770060 0.91666666666667 0.08123151786720 15.999 > 21 127 O 0.15064665174835 0.25000000000000 0.22758172510031 15.999 > 22 128 O 0.65064665174835 0.25000000000000 0.22758172510031 15.999 > 22 129 O 0.15064665174835 0.58333333333333 0.22758172510031 15.999 > 22 130 O 0.65064665174835 0.58333333333333 0.22758172510031 15.999 > 22 131 O 0.15064665174835 0.91666666666667 0.22758172510031 15.999 > 22 132 O 0.65064665174835 0.91666666666667 0.22758172510031 15.999 > 22 133 O 0.14329675456765 0.08333333333333 0.46533040432575 15.999 > 23 134 O 0.64329675456765 0.08333333333333 0.46533040432575 15.999 > 23 135 O 0.14329675456765 0.41666666666667 0.46533040432575 15.999 > 23 136 O 0.64329675456765 0.41666666666667 0.46533040432575 15.999 > 23 137 O 0.14329675456765 0.75000000000000 0.46533040432575 15.999 > 23 138 O 0.64329675456765 0.75000000000000 0.46533040432575 15.999 > 23 139 O 0.22228045235510 0.25000000000000 0.67447506430287 15.999 > 24 140 O 0.72228045235510 0.25000000000000 0.67447506430287 15.999 > 24 141 O 0.22228045235510 0.58333333333333 0.67447506430287 15.999 > 24 142 O 0.72228045235510 0.58333333333333 0.67447506430287 15.999 > 24 143 O 0.22228045235510 0.91666666666667 0.67447506430287 15.999 > 24 144 O 0.72228045235510 0.91666666666667 0.67447506430287 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9981586 0.0000000 0.0427573 0.0000000 4.2461893 0.0000000 0.0427570 0.0000000 4.0389594 -------------------------- Born effective charges -------------------------- 1 Ba 2.3908210 0.0000000 0.1988991 0.0000000 2.8506156 0.0000000 0.2001529 0.0000000 2.7018953 2 Ba 2.4141659 0.0000000 0.0084216 0.0000000 2.9610010 0.0000000 0.0052095 0.0000000 2.5932385 3 Ba 2.2978284 0.0000000 0.1446350 0.0000000 2.9702453 0.0000000 0.1182075 0.0000000 2.5613701 4 Ba 2.4141659 0.0000000 0.0084216 0.0000000 2.9610010 0.0000000 0.0052095 0.0000000 2.5932385 5 Ba 2.3908210 0.0000000 0.1988991 0.0000000 2.8506156 0.0000000 0.2001529 0.0000000 2.7018953 6 Ba 2.2420813 0.0000000 -0.0398334 0.0000000 3.0345816 0.0000000 -0.0757632 0.0000000 2.6474796 7 Ba 2.2420813 0.0000000 -0.0398334 0.0000000 3.0345816 0.0000000 -0.0757632 0.0000000 2.6474796 8 Ba 2.2978284 0.0000000 0.1446350 0.0000000 2.9702453 0.0000000 0.1182075 0.0000000 2.5613701 9 Cu 0.8589783 0.0000000 0.9598293 0.0000000 -0.7564898 0.0000000 1.1473260 0.0000000 0.0513302 10 Cu 0.8589783 0.0000000 0.9598293 0.0000000 -0.7564898 0.0000000 1.1473260 0.0000000 0.0513302 11 Cu 0.7519962 0.0000000 -0.7583577 0.0000000 -0.5927691 0.0000000 -0.9002297 0.0000000 0.0364494 12 Cu 0.7519962 0.0000000 -0.7583577 0.0000000 -0.5927691 0.0000000 -0.9002297 0.0000000 0.0364494 13 I -1.3418287 0.0000000 0.0167128 0.0000000 -1.2169382 0.0000000 0.0821263 0.0000000 -1.3279825 14 I -1.4362440 0.0000000 0.0347146 0.0000000 -1.2020532 0.0000000 0.0204664 0.0000000 -1.2046819 15 I -1.4362440 0.0000000 0.0347146 0.0000000 -1.2020532 0.0000000 0.0204664 0.0000000 -1.2046819 16 I -1.3418287 0.0000000 0.0167128 0.0000000 -1.2169382 0.0000000 0.0821263 0.0000000 -1.3279825 17 O -2.0457936 0.0000000 -0.0332493 0.0000000 -2.0472012 0.0000000 0.1787026 0.0000000 -1.9505552 18 O -2.0264727 0.0000000 -0.4403998 0.0000000 -2.0414751 0.0000000 -0.5189532 0.0000000 -2.0202286 19 O -2.0721277 0.0000000 -0.2330609 0.0000000 -1.9850313 0.0000000 -0.2802564 0.0000000 -2.0469210 20 O -2.0334045 0.0000000 0.1416887 0.0000000 -1.9744855 0.0000000 0.0230112 0.0000000 -2.0413941 21 O -2.0264727 0.0000000 -0.4403998 0.0000000 -2.0414751 0.0000000 -0.5189532 0.0000000 -2.0202286 22 O -2.0721277 0.0000000 -0.2330609 0.0000000 -1.9850313 0.0000000 -0.2802564 0.0000000 -2.0469210 23 O -2.0334045 0.0000000 0.1416887 0.0000000 -1.9744855 0.0000000 0.0230112 0.0000000 -2.0413941 24 O -2.0457936 0.0000000 -0.0332493 0.0000000 -2.0472012 0.0000000 0.1787026 0.0000000 -1.9505552 ---------------------------------------------------------------------------- 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: 1.219 Solver_block: 200 / 720 - Time: 1.077 Solver_block: 300 / 720 - Time: 1.075 Solver_block: 400 / 720 - Time: 1.075 Solver_block: 500 / 720 - Time: 1.079 Solver_block: 600 / 720 - Time: 1.079 Solver_block: 700 / 720 - Time: 1.075 Solver_block: 720 / 720 - Time: 0.385 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.299 --------------------------------- 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 16:58:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:58:37]------------------------- 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 10.958771880456073 0.000000000000000 0.000000000000000 b 0.000000000000000 4.380641360000000 0.000000000000000 c -0.287763098016789 0.000000000000000 13.929411835924485 Atomic positions (fractional): 1 Ba 0.40868475995038 0.25000000000000 0.17736035199862 137.327 2 Ba 0.19868823970561 0.75000000000000 0.39346378707851 137.327 3 Ba 0.33124921224932 0.25000000000000 0.64348514203551 137.327 4 Ba 0.80131176029439 0.25000000000000 0.60653621292149 137.327 5 Ba 0.59131524004962 0.75000000000000 0.82263964800138 137.327 6 Ba 0.08417075822204 0.75000000000000 0.90435652200137 137.327 7 Ba 0.91582924177796 0.25000000000000 0.09564347799863 137.327 8 Ba 0.66875078775068 0.75000000000000 0.35651485796449 137.327 9 Cu 0.16589405210766 0.75000000000000 0.15345414953664 63.546 10 Cu 0.83410594789234 0.25000000000000 0.84654585046336 63.546 11 Cu 0.56894794853204 0.75000000000000 0.59274369413671 63.546 12 Cu 0.43105205146796 0.25000000000000 0.40725630586329 63.546 13 I 0.34940658446260 0.25000000000000 0.91313373486666 126.904 14 I 0.06559224049604 0.75000000000000 0.64349611810147 126.904 15 I 0.93440775950396 0.25000000000000 0.35650388189853 126.904 16 I 0.65059341553740 0.75000000000000 0.08686626513334 126.904 17 O 0.55543909528979 0.25000000000000 0.32552493569713 15.999 18 O 0.96940944459880 0.25000000000000 0.91876848213280 15.999 19 O 0.69870669650329 0.25000000000000 0.77241827489969 15.999 20 O 0.71340649086470 0.75000000000000 0.53466959567425 15.999 21 O 0.03059055540120 0.75000000000000 0.08123151786720 15.999 22 O 0.30129330349671 0.75000000000000 0.22758172510031 15.999 23 O 0.28659350913530 0.25000000000000 0.46533040432575 15.999 24 O 0.44456090471021 0.75000000000000 0.67447506430287 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.917543760912146 0.000000000000000 0.000000000000000 b 0.000000000000000 13.141924080000001 0.000000000000000 c -0.287763098016789 0.000000000000000 13.929411835924485 Atomic positions (fractional): 1 Ba 0.20434237997519 0.08333333333333 0.17736035199862 137.327 > 1 2 Ba 0.70434237997519 0.08333333333333 0.17736035199862 137.327 > 1 3 Ba 0.20434237997519 0.41666666666667 0.17736035199862 137.327 > 1 4 Ba 0.70434237997519 0.41666666666667 0.17736035199862 137.327 > 1 5 Ba 0.20434237997519 0.75000000000000 0.17736035199862 137.327 > 1 6 Ba 0.70434237997519 0.75000000000000 0.17736035199862 137.327 > 1 7 Ba 0.09934411985281 0.25000000000000 0.39346378707851 137.327 > 7 8 Ba 0.59934411985281 0.25000000000000 0.39346378707851 137.327 > 7 9 Ba 0.09934411985281 0.58333333333333 0.39346378707851 137.327 > 7 10 Ba 0.59934411985281 0.58333333333333 0.39346378707851 137.327 > 7 11 Ba 0.09934411985281 0.91666666666667 0.39346378707851 137.327 > 7 12 Ba 0.59934411985281 0.91666666666667 0.39346378707851 137.327 > 7 13 Ba 0.16562460612466 0.08333333333333 0.64348514203551 137.327 > 13 14 Ba 0.66562460612466 0.08333333333333 0.64348514203551 137.327 > 13 15 Ba 0.16562460612466 0.41666666666667 0.64348514203551 137.327 > 13 16 Ba 0.66562460612466 0.41666666666667 0.64348514203551 137.327 > 13 17 Ba 0.16562460612466 0.75000000000000 0.64348514203551 137.327 > 13 18 Ba 0.66562460612466 0.75000000000000 0.64348514203551 137.327 > 13 19 Ba 0.40065588014719 0.08333333333333 0.60653621292149 137.327 > 19 20 Ba 0.90065588014719 0.08333333333333 0.60653621292149 137.327 > 19 21 Ba 0.40065588014719 0.41666666666667 0.60653621292149 137.327 > 19 22 Ba 0.90065588014719 0.41666666666667 0.60653621292149 137.327 > 19 23 Ba 0.40065588014719 0.75000000000000 0.60653621292149 137.327 > 19 24 Ba 0.90065588014719 0.75000000000000 0.60653621292149 137.327 > 19 25 Ba 0.29565762002481 0.25000000000000 0.82263964800138 137.327 > 25 26 Ba 0.79565762002481 0.25000000000000 0.82263964800138 137.327 > 25 27 Ba 0.29565762002481 0.58333333333333 0.82263964800138 137.327 > 25 28 Ba 0.79565762002481 0.58333333333333 0.82263964800138 137.327 > 25 29 Ba 0.29565762002481 0.91666666666667 0.82263964800138 137.327 > 25 30 Ba 0.79565762002481 0.91666666666667 0.82263964800138 137.327 > 25 31 Ba 0.04208537911102 0.25000000000000 0.90435652200137 137.327 > 31 32 Ba 0.54208537911102 0.25000000000000 0.90435652200137 137.327 > 31 33 Ba 0.04208537911102 0.58333333333333 0.90435652200137 137.327 > 31 34 Ba 0.54208537911102 0.58333333333333 0.90435652200137 137.327 > 31 35 Ba 0.04208537911102 0.91666666666667 0.90435652200137 137.327 > 31 36 Ba 0.54208537911102 0.91666666666667 0.90435652200137 137.327 > 31 37 Ba 0.45791462088898 0.08333333333333 0.09564347799863 137.327 > 37 38 Ba 0.95791462088898 0.08333333333333 0.09564347799863 137.327 > 37 39 Ba 0.45791462088898 0.41666666666667 0.09564347799863 137.327 > 37 40 Ba 0.95791462088898 0.41666666666667 0.09564347799863 137.327 > 37 41 Ba 0.45791462088898 0.75000000000000 0.09564347799863 137.327 > 37 42 Ba 0.95791462088898 0.75000000000000 0.09564347799863 137.327 > 37 43 Ba 0.33437539387534 0.25000000000000 0.35651485796449 137.327 > 43 44 Ba 0.83437539387534 0.25000000000000 0.35651485796449 137.327 > 43 45 Ba 0.33437539387534 0.58333333333333 0.35651485796449 137.327 > 43 46 Ba 0.83437539387534 0.58333333333333 0.35651485796449 137.327 > 43 47 Ba 0.33437539387534 0.91666666666667 0.35651485796449 137.327 > 43 48 Ba 0.83437539387534 0.91666666666667 0.35651485796449 137.327 > 43 49 Cu 0.08294702605383 0.25000000000000 0.15345414953664 63.546 > 49 50 Cu 0.58294702605383 0.25000000000000 0.15345414953664 63.546 > 49 51 Cu 0.08294702605383 0.58333333333333 0.15345414953664 63.546 > 49 52 Cu 0.58294702605383 0.58333333333333 0.15345414953664 63.546 > 49 53 Cu 0.08294702605383 0.91666666666667 0.15345414953664 63.546 > 49 54 Cu 0.58294702605383 0.91666666666667 0.15345414953664 63.546 > 49 55 Cu 0.41705297394617 0.08333333333333 0.84654585046336 63.546 > 55 56 Cu 0.91705297394617 0.08333333333333 0.84654585046336 63.546 > 55 57 Cu 0.41705297394617 0.41666666666667 0.84654585046336 63.546 > 55 58 Cu 0.91705297394617 0.41666666666667 0.84654585046336 63.546 > 55 59 Cu 0.41705297394617 0.75000000000000 0.84654585046336 63.546 > 55 60 Cu 0.91705297394617 0.75000000000000 0.84654585046336 63.546 > 55 61 Cu 0.28447397426602 0.25000000000000 0.59274369413671 63.546 > 61 62 Cu 0.78447397426602 0.25000000000000 0.59274369413671 63.546 > 61 63 Cu 0.28447397426602 0.58333333333333 0.59274369413671 63.546 > 61 64 Cu 0.78447397426602 0.58333333333333 0.59274369413671 63.546 > 61 65 Cu 0.28447397426602 0.91666666666667 0.59274369413671 63.546 > 61 66 Cu 0.78447397426602 0.91666666666667 0.59274369413671 63.546 > 61 67 Cu 0.21552602573398 0.08333333333333 0.40725630586329 63.546 > 67 68 Cu 0.71552602573398 0.08333333333333 0.40725630586329 63.546 > 67 69 Cu 0.21552602573398 0.41666666666667 0.40725630586329 63.546 > 67 70 Cu 0.71552602573398 0.41666666666667 0.40725630586329 63.546 > 67 71 Cu 0.21552602573398 0.75000000000000 0.40725630586329 63.546 > 67 72 Cu 0.71552602573398 0.75000000000000 0.40725630586329 63.546 > 67 73 I 0.17470329223130 0.08333333333333 0.91313373486666 126.904 > 73 74 I 0.67470329223130 0.08333333333333 0.91313373486666 126.904 > 73 75 I 0.17470329223130 0.41666666666667 0.91313373486666 126.904 > 73 76 I 0.67470329223130 0.41666666666667 0.91313373486666 126.904 > 73 77 I 0.17470329223130 0.75000000000000 0.91313373486666 126.904 > 73 78 I 0.67470329223130 0.75000000000000 0.91313373486666 126.904 > 73 79 I 0.03279612024802 0.25000000000000 0.64349611810147 126.904 > 79 80 I 0.53279612024802 0.25000000000000 0.64349611810147 126.904 > 79 81 I 0.03279612024802 0.58333333333333 0.64349611810147 126.904 > 79 82 I 0.53279612024802 0.58333333333333 0.64349611810147 126.904 > 79 83 I 0.03279612024802 0.91666666666667 0.64349611810147 126.904 > 79 84 I 0.53279612024802 0.91666666666667 0.64349611810147 126.904 > 79 85 I 0.46720387975198 0.08333333333333 0.35650388189853 126.904 > 85 86 I 0.96720387975198 0.08333333333333 0.35650388189853 126.904 > 85 87 I 0.46720387975198 0.41666666666667 0.35650388189853 126.904 > 85 88 I 0.96720387975198 0.41666666666667 0.35650388189853 126.904 > 85 89 I 0.46720387975198 0.75000000000000 0.35650388189853 126.904 > 85 90 I 0.96720387975198 0.75000000000000 0.35650388189853 126.904 > 85 91 I 0.32529670776870 0.25000000000000 0.08686626513334 126.904 > 91 92 I 0.82529670776870 0.25000000000000 0.08686626513334 126.904 > 91 93 I 0.32529670776870 0.58333333333333 0.08686626513334 126.904 > 91 94 I 0.82529670776870 0.58333333333333 0.08686626513334 126.904 > 91 95 I 0.32529670776870 0.91666666666667 0.08686626513334 126.904 > 91 96 I 0.82529670776870 0.91666666666667 0.08686626513334 126.904 > 91 97 O 0.27771954764490 0.08333333333333 0.32552493569713 15.999 > 97 98 O 0.77771954764490 0.08333333333333 0.32552493569713 15.999 > 97 99 O 0.27771954764490 0.41666666666667 0.32552493569713 15.999 > 97 100 O 0.77771954764490 0.41666666666667 0.32552493569713 15.999 > 97 101 O 0.27771954764490 0.75000000000000 0.32552493569713 15.999 > 97 102 O 0.77771954764490 0.75000000000000 0.32552493569713 15.999 > 97 103 O 0.48470472229940 0.08333333333333 0.91876848213280 15.999 > 103 104 O 0.98470472229940 0.08333333333333 0.91876848213280 15.999 > 103 105 O 0.48470472229940 0.41666666666667 0.91876848213280 15.999 > 103 106 O 0.98470472229940 0.41666666666667 0.91876848213280 15.999 > 103 107 O 0.48470472229940 0.75000000000000 0.91876848213280 15.999 > 103 108 O 0.98470472229940 0.75000000000000 0.91876848213280 15.999 > 103 109 O 0.34935334825165 0.08333333333333 0.77241827489969 15.999 > 109 110 O 0.84935334825165 0.08333333333333 0.77241827489969 15.999 > 109 111 O 0.34935334825165 0.41666666666667 0.77241827489969 15.999 > 109 112 O 0.84935334825165 0.41666666666667 0.77241827489969 15.999 > 109 113 O 0.34935334825165 0.75000000000000 0.77241827489969 15.999 > 109 114 O 0.84935334825165 0.75000000000000 0.77241827489969 15.999 > 109 115 O 0.35670324543235 0.25000000000000 0.53466959567425 15.999 > 115 116 O 0.85670324543235 0.25000000000000 0.53466959567425 15.999 > 115 117 O 0.35670324543235 0.58333333333333 0.53466959567425 15.999 > 115 118 O 0.85670324543235 0.58333333333333 0.53466959567425 15.999 > 115 119 O 0.35670324543235 0.91666666666667 0.53466959567425 15.999 > 115 120 O 0.85670324543235 0.91666666666667 0.53466959567425 15.999 > 115 121 O 0.01529527770060 0.25000000000000 0.08123151786720 15.999 > 121 122 O 0.51529527770060 0.25000000000000 0.08123151786720 15.999 > 121 123 O 0.01529527770060 0.58333333333333 0.08123151786720 15.999 > 121 124 O 0.51529527770060 0.58333333333333 0.08123151786720 15.999 > 121 125 O 0.01529527770060 0.91666666666667 0.08123151786720 15.999 > 121 126 O 0.51529527770060 0.91666666666667 0.08123151786720 15.999 > 121 127 O 0.15064665174835 0.25000000000000 0.22758172510031 15.999 > 127 128 O 0.65064665174835 0.25000000000000 0.22758172510031 15.999 > 127 129 O 0.15064665174835 0.58333333333333 0.22758172510031 15.999 > 127 130 O 0.65064665174835 0.58333333333333 0.22758172510031 15.999 > 127 131 O 0.15064665174835 0.91666666666667 0.22758172510031 15.999 > 127 132 O 0.65064665174835 0.91666666666667 0.22758172510031 15.999 > 127 133 O 0.14329675456765 0.08333333333333 0.46533040432575 15.999 > 133 134 O 0.64329675456765 0.08333333333333 0.46533040432575 15.999 > 133 135 O 0.14329675456765 0.41666666666667 0.46533040432575 15.999 > 133 136 O 0.64329675456765 0.41666666666667 0.46533040432575 15.999 > 133 137 O 0.14329675456765 0.75000000000000 0.46533040432575 15.999 > 133 138 O 0.64329675456765 0.75000000000000 0.46533040432575 15.999 > 133 139 O 0.22228045235510 0.25000000000000 0.67447506430287 15.999 > 139 140 O 0.72228045235510 0.25000000000000 0.67447506430287 15.999 > 139 141 O 0.22228045235510 0.58333333333333 0.67447506430287 15.999 > 139 142 O 0.72228045235510 0.58333333333333 0.67447506430287 15.999 > 139 143 O 0.22228045235510 0.91666666666667 0.67447506430287 15.999 > 139 144 O 0.72228045235510 0.91666666666667 0.67447506430287 15.999 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9981586 0.0000000 0.0427573 0.0000000 4.2461893 0.0000000 0.0427570 0.0000000 4.0389594 -------------------------- Born effective charges -------------------------- 1 Ba 2.3908210 0.0000000 0.1988991 0.0000000 2.8506156 0.0000000 0.2001529 0.0000000 2.7018953 2 Ba 2.4141659 0.0000000 0.0084216 0.0000000 2.9610010 0.0000000 0.0052095 0.0000000 2.5932385 3 Ba 2.2978284 0.0000000 0.1446350 0.0000000 2.9702453 0.0000000 0.1182075 0.0000000 2.5613701 4 Ba 2.4141659 0.0000000 0.0084216 0.0000000 2.9610010 0.0000000 0.0052095 0.0000000 2.5932385 5 Ba 2.3908210 0.0000000 0.1988991 0.0000000 2.8506156 0.0000000 0.2001529 0.0000000 2.7018953 6 Ba 2.2420813 0.0000000 -0.0398334 0.0000000 3.0345816 0.0000000 -0.0757632 0.0000000 2.6474796 7 Ba 2.2420813 0.0000000 -0.0398334 0.0000000 3.0345816 0.0000000 -0.0757632 0.0000000 2.6474796 8 Ba 2.2978284 0.0000000 0.1446350 0.0000000 2.9702453 0.0000000 0.1182075 0.0000000 2.5613701 9 Cu 0.8589783 0.0000000 0.9598293 0.0000000 -0.7564898 0.0000000 1.1473260 0.0000000 0.0513302 10 Cu 0.8589783 0.0000000 0.9598293 0.0000000 -0.7564898 0.0000000 1.1473260 0.0000000 0.0513302 11 Cu 0.7519962 0.0000000 -0.7583577 0.0000000 -0.5927691 0.0000000 -0.9002297 0.0000000 0.0364494 12 Cu 0.7519962 0.0000000 -0.7583577 0.0000000 -0.5927691 0.0000000 -0.9002297 0.0000000 0.0364494 13 I -1.3418287 0.0000000 0.0167128 0.0000000 -1.2169382 0.0000000 0.0821263 0.0000000 -1.3279825 14 I -1.4362440 0.0000000 0.0347146 0.0000000 -1.2020532 0.0000000 0.0204664 0.0000000 -1.2046819 15 I -1.4362440 0.0000000 0.0347146 0.0000000 -1.2020532 0.0000000 0.0204664 0.0000000 -1.2046819 16 I -1.3418287 0.0000000 0.0167128 0.0000000 -1.2169382 0.0000000 0.0821263 0.0000000 -1.3279825 17 O -2.0457936 0.0000000 -0.0332493 0.0000000 -2.0472012 0.0000000 0.1787026 0.0000000 -1.9505552 18 O -2.0264727 0.0000000 -0.4403998 0.0000000 -2.0414751 0.0000000 -0.5189532 0.0000000 -2.0202286 19 O -2.0721277 0.0000000 -0.2330609 0.0000000 -1.9850313 0.0000000 -0.2802564 0.0000000 -2.0469210 20 O -2.0334045 0.0000000 0.1416887 0.0000000 -1.9744855 0.0000000 0.0230112 0.0000000 -2.0413941 21 O -2.0264727 0.0000000 -0.4403998 0.0000000 -2.0414751 0.0000000 -0.5189532 0.0000000 -2.0202286 22 O -2.0721277 0.0000000 -0.2330609 0.0000000 -1.9850313 0.0000000 -0.2802564 0.0000000 -2.0469210 23 O -2.0334045 0.0000000 0.1416887 0.0000000 -1.9744855 0.0000000 0.0230112 0.0000000 -2.0413941 24 O -2.0457936 0.0000000 -0.0332493 0.0000000 -2.0472012 0.0000000 0.1787026 0.0000000 -1.9505552 ---------------------------------------------------------------------------- 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[ 31, 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[ 61, 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[ 109, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:59:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:59:34]------------------------- 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 10.958771880456073 0.000000000000000 0.000000000000000 b 0.000000000000000 4.380641360000000 0.000000000000000 c -0.287763098016789 0.000000000000000 13.929411835924485 Atomic positions (fractional): 1 Ba 0.40868475995038 0.25000000000000 0.17736035199862 137.327 2 Ba 0.19868823970561 0.75000000000000 0.39346378707851 137.327 3 Ba 0.33124921224932 0.25000000000000 0.64348514203551 137.327 4 Ba 0.80131176029439 0.25000000000000 0.60653621292149 137.327 5 Ba 0.59131524004962 0.75000000000000 0.82263964800138 137.327 6 Ba 0.08417075822204 0.75000000000000 0.90435652200137 137.327 7 Ba 0.91582924177796 0.25000000000000 0.09564347799863 137.327 8 Ba 0.66875078775068 0.75000000000000 0.35651485796449 137.327 9 Cu 0.16589405210766 0.75000000000000 0.15345414953664 63.546 10 Cu 0.83410594789234 0.25000000000000 0.84654585046336 63.546 11 Cu 0.56894794853204 0.75000000000000 0.59274369413671 63.546 12 Cu 0.43105205146796 0.25000000000000 0.40725630586329 63.546 13 I 0.34940658446260 0.25000000000000 0.91313373486666 126.904 14 I 0.06559224049604 0.75000000000000 0.64349611810147 126.904 15 I 0.93440775950396 0.25000000000000 0.35650388189853 126.904 16 I 0.65059341553740 0.75000000000000 0.08686626513334 126.904 17 O 0.55543909528979 0.25000000000000 0.32552493569713 15.999 18 O 0.96940944459880 0.25000000000000 0.91876848213280 15.999 19 O 0.69870669650329 0.25000000000000 0.77241827489969 15.999 20 O 0.71340649086470 0.75000000000000 0.53466959567425 15.999 21 O 0.03059055540120 0.75000000000000 0.08123151786720 15.999 22 O 0.30129330349671 0.75000000000000 0.22758172510031 15.999 23 O 0.28659350913530 0.25000000000000 0.46533040432575 15.999 24 O 0.44456090471021 0.75000000000000 0.67447506430287 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.917543760912146 0.000000000000000 0.000000000000000 b 0.000000000000000 13.141924080000001 0.000000000000000 c -0.287763098016789 0.000000000000000 13.929411835924485 Atomic positions (fractional): 1 Ba 0.20434237997519 0.08333333333333 0.17736035199862 137.327 > 1 2 Ba 0.70434237997519 0.08333333333333 0.17736035199862 137.327 > 1 3 Ba 0.20434237997519 0.41666666666667 0.17736035199862 137.327 > 1 4 Ba 0.70434237997519 0.41666666666667 0.17736035199862 137.327 > 1 5 Ba 0.20434237997519 0.75000000000000 0.17736035199862 137.327 > 1 6 Ba 0.70434237997519 0.75000000000000 0.17736035199862 137.327 > 1 7 Ba 0.09934411985281 0.25000000000000 0.39346378707851 137.327 > 7 8 Ba 0.59934411985281 0.25000000000000 0.39346378707851 137.327 > 7 9 Ba 0.09934411985281 0.58333333333333 0.39346378707851 137.327 > 7 10 Ba 0.59934411985281 0.58333333333333 0.39346378707851 137.327 > 7 11 Ba 0.09934411985281 0.91666666666667 0.39346378707851 137.327 > 7 12 Ba 0.59934411985281 0.91666666666667 0.39346378707851 137.327 > 7 13 Ba 0.16562460612466 0.08333333333333 0.64348514203551 137.327 > 13 14 Ba 0.66562460612466 0.08333333333333 0.64348514203551 137.327 > 13 15 Ba 0.16562460612466 0.41666666666667 0.64348514203551 137.327 > 13 16 Ba 0.66562460612466 0.41666666666667 0.64348514203551 137.327 > 13 17 Ba 0.16562460612466 0.75000000000000 0.64348514203551 137.327 > 13 18 Ba 0.66562460612466 0.75000000000000 0.64348514203551 137.327 > 13 19 Ba 0.40065588014719 0.08333333333333 0.60653621292149 137.327 > 19 20 Ba 0.90065588014719 0.08333333333333 0.60653621292149 137.327 > 19 21 Ba 0.40065588014719 0.41666666666667 0.60653621292149 137.327 > 19 22 Ba 0.90065588014719 0.41666666666667 0.60653621292149 137.327 > 19 23 Ba 0.40065588014719 0.75000000000000 0.60653621292149 137.327 > 19 24 Ba 0.90065588014719 0.75000000000000 0.60653621292149 137.327 > 19 25 Ba 0.29565762002481 0.25000000000000 0.82263964800138 137.327 > 25 26 Ba 0.79565762002481 0.25000000000000 0.82263964800138 137.327 > 25 27 Ba 0.29565762002481 0.58333333333333 0.82263964800138 137.327 > 25 28 Ba 0.79565762002481 0.58333333333333 0.82263964800138 137.327 > 25 29 Ba 0.29565762002481 0.91666666666667 0.82263964800138 137.327 > 25 30 Ba 0.79565762002481 0.91666666666667 0.82263964800138 137.327 > 25 31 Ba 0.04208537911102 0.25000000000000 0.90435652200137 137.327 > 31 32 Ba 0.54208537911102 0.25000000000000 0.90435652200137 137.327 > 31 33 Ba 0.04208537911102 0.58333333333333 0.90435652200137 137.327 > 31 34 Ba 0.54208537911102 0.58333333333333 0.90435652200137 137.327 > 31 35 Ba 0.04208537911102 0.91666666666667 0.90435652200137 137.327 > 31 36 Ba 0.54208537911102 0.91666666666667 0.90435652200137 137.327 > 31 37 Ba 0.45791462088898 0.08333333333333 0.09564347799863 137.327 > 37 38 Ba 0.95791462088898 0.08333333333333 0.09564347799863 137.327 > 37 39 Ba 0.45791462088898 0.41666666666667 0.09564347799863 137.327 > 37 40 Ba 0.95791462088898 0.41666666666667 0.09564347799863 137.327 > 37 41 Ba 0.45791462088898 0.75000000000000 0.09564347799863 137.327 > 37 42 Ba 0.95791462088898 0.75000000000000 0.09564347799863 137.327 > 37 43 Ba 0.33437539387534 0.25000000000000 0.35651485796449 137.327 > 43 44 Ba 0.83437539387534 0.25000000000000 0.35651485796449 137.327 > 43 45 Ba 0.33437539387534 0.58333333333333 0.35651485796449 137.327 > 43 46 Ba 0.83437539387534 0.58333333333333 0.35651485796449 137.327 > 43 47 Ba 0.33437539387534 0.91666666666667 0.35651485796449 137.327 > 43 48 Ba 0.83437539387534 0.91666666666667 0.35651485796449 137.327 > 43 49 Cu 0.08294702605383 0.25000000000000 0.15345414953664 63.546 > 49 50 Cu 0.58294702605383 0.25000000000000 0.15345414953664 63.546 > 49 51 Cu 0.08294702605383 0.58333333333333 0.15345414953664 63.546 > 49 52 Cu 0.58294702605383 0.58333333333333 0.15345414953664 63.546 > 49 53 Cu 0.08294702605383 0.91666666666667 0.15345414953664 63.546 > 49 54 Cu 0.58294702605383 0.91666666666667 0.15345414953664 63.546 > 49 55 Cu 0.41705297394617 0.08333333333333 0.84654585046336 63.546 > 55 56 Cu 0.91705297394617 0.08333333333333 0.84654585046336 63.546 > 55 57 Cu 0.41705297394617 0.41666666666667 0.84654585046336 63.546 > 55 58 Cu 0.91705297394617 0.41666666666667 0.84654585046336 63.546 > 55 59 Cu 0.41705297394617 0.75000000000000 0.84654585046336 63.546 > 55 60 Cu 0.91705297394617 0.75000000000000 0.84654585046336 63.546 > 55 61 Cu 0.28447397426602 0.25000000000000 0.59274369413671 63.546 > 61 62 Cu 0.78447397426602 0.25000000000000 0.59274369413671 63.546 > 61 63 Cu 0.28447397426602 0.58333333333333 0.59274369413671 63.546 > 61 64 Cu 0.78447397426602 0.58333333333333 0.59274369413671 63.546 > 61 65 Cu 0.28447397426602 0.91666666666667 0.59274369413671 63.546 > 61 66 Cu 0.78447397426602 0.91666666666667 0.59274369413671 63.546 > 61 67 Cu 0.21552602573398 0.08333333333333 0.40725630586329 63.546 > 67 68 Cu 0.71552602573398 0.08333333333333 0.40725630586329 63.546 > 67 69 Cu 0.21552602573398 0.41666666666667 0.40725630586329 63.546 > 67 70 Cu 0.71552602573398 0.41666666666667 0.40725630586329 63.546 > 67 71 Cu 0.21552602573398 0.75000000000000 0.40725630586329 63.546 > 67 72 Cu 0.71552602573398 0.75000000000000 0.40725630586329 63.546 > 67 73 I 0.17470329223130 0.08333333333333 0.91313373486666 126.904 > 73 74 I 0.67470329223130 0.08333333333333 0.91313373486666 126.904 > 73 75 I 0.17470329223130 0.41666666666667 0.91313373486666 126.904 > 73 76 I 0.67470329223130 0.41666666666667 0.91313373486666 126.904 > 73 77 I 0.17470329223130 0.75000000000000 0.91313373486666 126.904 > 73 78 I 0.67470329223130 0.75000000000000 0.91313373486666 126.904 > 73 79 I 0.03279612024802 0.25000000000000 0.64349611810147 126.904 > 79 80 I 0.53279612024802 0.25000000000000 0.64349611810147 126.904 > 79 81 I 0.03279612024802 0.58333333333333 0.64349611810147 126.904 > 79 82 I 0.53279612024802 0.58333333333333 0.64349611810147 126.904 > 79 83 I 0.03279612024802 0.91666666666667 0.64349611810147 126.904 > 79 84 I 0.53279612024802 0.91666666666667 0.64349611810147 126.904 > 79 85 I 0.46720387975198 0.08333333333333 0.35650388189853 126.904 > 85 86 I 0.96720387975198 0.08333333333333 0.35650388189853 126.904 > 85 87 I 0.46720387975198 0.41666666666667 0.35650388189853 126.904 > 85 88 I 0.96720387975198 0.41666666666667 0.35650388189853 126.904 > 85 89 I 0.46720387975198 0.75000000000000 0.35650388189853 126.904 > 85 90 I 0.96720387975198 0.75000000000000 0.35650388189853 126.904 > 85 91 I 0.32529670776870 0.25000000000000 0.08686626513334 126.904 > 91 92 I 0.82529670776870 0.25000000000000 0.08686626513334 126.904 > 91 93 I 0.32529670776870 0.58333333333333 0.08686626513334 126.904 > 91 94 I 0.82529670776870 0.58333333333333 0.08686626513334 126.904 > 91 95 I 0.32529670776870 0.91666666666667 0.08686626513334 126.904 > 91 96 I 0.82529670776870 0.91666666666667 0.08686626513334 126.904 > 91 97 O 0.27771954764490 0.08333333333333 0.32552493569713 15.999 > 97 98 O 0.77771954764490 0.08333333333333 0.32552493569713 15.999 > 97 99 O 0.27771954764490 0.41666666666667 0.32552493569713 15.999 > 97 100 O 0.77771954764490 0.41666666666667 0.32552493569713 15.999 > 97 101 O 0.27771954764490 0.75000000000000 0.32552493569713 15.999 > 97 102 O 0.77771954764490 0.75000000000000 0.32552493569713 15.999 > 97 103 O 0.48470472229940 0.08333333333333 0.91876848213280 15.999 > 103 104 O 0.98470472229940 0.08333333333333 0.91876848213280 15.999 > 103 105 O 0.48470472229940 0.41666666666667 0.91876848213280 15.999 > 103 106 O 0.98470472229940 0.41666666666667 0.91876848213280 15.999 > 103 107 O 0.48470472229940 0.75000000000000 0.91876848213280 15.999 > 103 108 O 0.98470472229940 0.75000000000000 0.91876848213280 15.999 > 103 109 O 0.34935334825165 0.08333333333333 0.77241827489969 15.999 > 109 110 O 0.84935334825165 0.08333333333333 0.77241827489969 15.999 > 109 111 O 0.34935334825165 0.41666666666667 0.77241827489969 15.999 > 109 112 O 0.84935334825165 0.41666666666667 0.77241827489969 15.999 > 109 113 O 0.34935334825165 0.75000000000000 0.77241827489969 15.999 > 109 114 O 0.84935334825165 0.75000000000000 0.77241827489969 15.999 > 109 115 O 0.35670324543235 0.25000000000000 0.53466959567425 15.999 > 115 116 O 0.85670324543235 0.25000000000000 0.53466959567425 15.999 > 115 117 O 0.35670324543235 0.58333333333333 0.53466959567425 15.999 > 115 118 O 0.85670324543235 0.58333333333333 0.53466959567425 15.999 > 115 119 O 0.35670324543235 0.91666666666667 0.53466959567425 15.999 > 115 120 O 0.85670324543235 0.91666666666667 0.53466959567425 15.999 > 115 121 O 0.01529527770060 0.25000000000000 0.08123151786720 15.999 > 121 122 O 0.51529527770060 0.25000000000000 0.08123151786720 15.999 > 121 123 O 0.01529527770060 0.58333333333333 0.08123151786720 15.999 > 121 124 O 0.51529527770060 0.58333333333333 0.08123151786720 15.999 > 121 125 O 0.01529527770060 0.91666666666667 0.08123151786720 15.999 > 121 126 O 0.51529527770060 0.91666666666667 0.08123151786720 15.999 > 121 127 O 0.15064665174835 0.25000000000000 0.22758172510031 15.999 > 127 128 O 0.65064665174835 0.25000000000000 0.22758172510031 15.999 > 127 129 O 0.15064665174835 0.58333333333333 0.22758172510031 15.999 > 127 130 O 0.65064665174835 0.58333333333333 0.22758172510031 15.999 > 127 131 O 0.15064665174835 0.91666666666667 0.22758172510031 15.999 > 127 132 O 0.65064665174835 0.91666666666667 0.22758172510031 15.999 > 127 133 O 0.14329675456765 0.08333333333333 0.46533040432575 15.999 > 133 134 O 0.64329675456765 0.08333333333333 0.46533040432575 15.999 > 133 135 O 0.14329675456765 0.41666666666667 0.46533040432575 15.999 > 133 136 O 0.64329675456765 0.41666666666667 0.46533040432575 15.999 > 133 137 O 0.14329675456765 0.75000000000000 0.46533040432575 15.999 > 133 138 O 0.64329675456765 0.75000000000000 0.46533040432575 15.999 > 133 139 O 0.22228045235510 0.25000000000000 0.67447506430287 15.999 > 139 140 O 0.72228045235510 0.25000000000000 0.67447506430287 15.999 > 139 141 O 0.22228045235510 0.58333333333333 0.67447506430287 15.999 > 139 142 O 0.72228045235510 0.58333333333333 0.67447506430287 15.999 > 139 143 O 0.22228045235510 0.91666666666667 0.67447506430287 15.999 > 139 144 O 0.72228045235510 0.91666666666667 0.67447506430287 15.999 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9981586 0.0000000 0.0427573 0.0000000 4.2461893 0.0000000 0.0427570 0.0000000 4.0389594 -------------------------- Born effective charges -------------------------- 1 Ba 2.3908210 0.0000000 0.1988991 0.0000000 2.8506156 0.0000000 0.2001529 0.0000000 2.7018953 2 Ba 2.4141659 0.0000000 0.0084216 0.0000000 2.9610010 0.0000000 0.0052095 0.0000000 2.5932385 3 Ba 2.2978284 0.0000000 0.1446350 0.0000000 2.9702453 0.0000000 0.1182075 0.0000000 2.5613701 4 Ba 2.4141659 0.0000000 0.0084216 0.0000000 2.9610010 0.0000000 0.0052095 0.0000000 2.5932385 5 Ba 2.3908210 0.0000000 0.1988991 0.0000000 2.8506156 0.0000000 0.2001529 0.0000000 2.7018953 6 Ba 2.2420813 0.0000000 -0.0398334 0.0000000 3.0345816 0.0000000 -0.0757632 0.0000000 2.6474796 7 Ba 2.2420813 0.0000000 -0.0398334 0.0000000 3.0345816 0.0000000 -0.0757632 0.0000000 2.6474796 8 Ba 2.2978284 0.0000000 0.1446350 0.0000000 2.9702453 0.0000000 0.1182075 0.0000000 2.5613701 9 Cu 0.8589783 0.0000000 0.9598293 0.0000000 -0.7564898 0.0000000 1.1473260 0.0000000 0.0513302 10 Cu 0.8589783 0.0000000 0.9598293 0.0000000 -0.7564898 0.0000000 1.1473260 0.0000000 0.0513302 11 Cu 0.7519962 0.0000000 -0.7583577 0.0000000 -0.5927691 0.0000000 -0.9002297 0.0000000 0.0364494 12 Cu 0.7519962 0.0000000 -0.7583577 0.0000000 -0.5927691 0.0000000 -0.9002297 0.0000000 0.0364494 13 I -1.3418287 0.0000000 0.0167128 0.0000000 -1.2169382 0.0000000 0.0821263 0.0000000 -1.3279825 14 I -1.4362440 0.0000000 0.0347146 0.0000000 -1.2020532 0.0000000 0.0204664 0.0000000 -1.2046819 15 I -1.4362440 0.0000000 0.0347146 0.0000000 -1.2020532 0.0000000 0.0204664 0.0000000 -1.2046819 16 I -1.3418287 0.0000000 0.0167128 0.0000000 -1.2169382 0.0000000 0.0821263 0.0000000 -1.3279825 17 O -2.0457936 0.0000000 -0.0332493 0.0000000 -2.0472012 0.0000000 0.1787026 0.0000000 -1.9505552 18 O -2.0264727 0.0000000 -0.4403998 0.0000000 -2.0414751 0.0000000 -0.5189532 0.0000000 -2.0202286 19 O -2.0721277 0.0000000 -0.2330609 0.0000000 -1.9850313 0.0000000 -0.2802564 0.0000000 -2.0469210 20 O -2.0334045 0.0000000 0.1416887 0.0000000 -1.9744855 0.0000000 0.0230112 0.0000000 -2.0413941 21 O -2.0264727 0.0000000 -0.4403998 0.0000000 -2.0414751 0.0000000 -0.5189532 0.0000000 -2.0202286 22 O -2.0721277 0.0000000 -0.2330609 0.0000000 -1.9850313 0.0000000 -0.2802564 0.0000000 -2.0469210 23 O -2.0334045 0.0000000 0.1416887 0.0000000 -1.9744855 0.0000000 0.0230112 0.0000000 -2.0413941 24 O -2.0457936 0.0000000 -0.0332493 0.0000000 -2.0472012 0.0000000 0.1787026 0.0000000 -1.9505552 ---------------------------------------------------------------------------- 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 11 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: 0.47, Number of G-points: 295, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/66) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 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 0.693 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.876 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 7.781 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 7.864 ( 0.000 0.000 0.000) 0.000 7.873 ( 0.000 0.000 0.000) 0.000 7.961 ( 0.000 0.000 0.000) 0.000 8.639 ( 0.000 0.000 0.000) 0.000 8.868 ( 0.000 0.000 0.000) 0.000 9.329 ( 0.000 0.000 0.000) 0.000 9.358 ( 0.000 0.000 0.000) 0.000 9.398 ( 0.000 0.000 0.000) 0.000 9.700 ( 0.000 0.000 0.000) 0.000 9.705 ( 0.000 0.000 0.000) 0.000 10.047 ( 0.000 0.000 0.000) 0.000 10.366 ( 0.000 0.000 0.000) 0.000 10.733 ( 0.000 0.000 0.000) 0.000 10.881 ( 0.000 0.000 0.000) 0.000 17.113 ( 0.000 0.000 0.000) 0.000 17.636 ( 0.000 0.000 0.000) 0.000 18.022 ( 0.000 0.000 0.000) 0.000 18.114 ( 0.000 0.000 0.000) 0.000 18.742 ( 0.000 0.000 0.000) 0.000 19.179 ( 0.000 0.000 0.000) 0.000 19.532 ( 0.000 0.000 0.000) 0.000 20.052 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/66) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 14.665 0.000 0.894) 14.692 0.331 ( 17.920 0.000 -0.936) 17.945 0.537 ( 28.032 0.000 4.602) 28.407 0.801 ( 8.943 0.000 -3.046) 9.447 0.811 ( 2.248 0.000 2.654) 3.478 0.927 ( 5.240 0.000 -2.731) 5.909 0.931 ( -0.000 0.000 3.646) 3.646 1.113 ( 3.992 0.000 -5.952) 7.167 1.269 ( -7.502 0.000 2.692) 7.970 1.271 ( 5.522 0.000 5.259) 7.626 1.335 ( -4.404 0.000 -3.103) 5.387 1.427 ( -5.459 0.000 2.538) 6.020 1.487 ( -7.743 0.000 2.956) 8.288 1.622 ( 0.278 0.000 -3.622) 3.632 1.692 ( 1.105 0.000 1.791) 2.105 1.696 ( -3.256 0.000 -5.243) 6.172 1.738 ( -1.104 0.000 4.646) 4.776 1.783 ( 3.282 0.000 0.912) 3.407 1.827 ( 1.643 0.000 -1.087) 1.970 1.853 ( 3.383 0.000 -1.413) 3.666 1.859 ( 0.099 0.000 1.000) 1.005 1.880 ( -3.097 0.000 -3.244) 4.485 2.027 ( -3.281 0.000 2.339) 4.029 2.053 ( 3.690 0.000 -0.004) 3.690 2.152 ( -12.558 0.000 -3.833) 13.130 2.309 ( -3.310 0.000 -2.472) 4.131 2.396 ( 1.747 0.000 0.126) 1.751 2.482 ( 2.212 0.000 1.191) 2.512 2.483 ( 0.498 0.000 0.002) 0.498 2.533 ( -6.671 0.000 -3.115) 7.362 2.780 ( -3.149 0.000 0.432) 3.178 2.916 ( 2.447 0.000 4.660) 5.263 3.229 ( 0.488 0.000 -3.795) 3.826 3.334 ( 3.876 0.000 2.916) 4.850 3.564 ( 0.110 0.000 -0.071) 0.131 3.588 ( 0.131 0.000 0.096) 0.162 3.647 ( -0.016 0.000 -0.027) 0.031 3.650 ( -0.672 0.000 -1.151) 1.333 3.695 ( -4.477 0.000 -2.609) 5.181 3.793 ( 0.215 0.000 0.001) 0.215 3.833 ( -2.663 0.000 -6.635) 7.149 3.984 ( 1.969 0.000 -0.223) 1.981 4.076 ( 2.253 0.000 0.754) 2.376 4.097 ( 0.942 0.000 4.268) 4.371 4.152 ( 3.100 0.000 3.608) 4.757 4.298 ( 6.347 0.000 -3.109) 7.067 4.680 ( 0.596 0.000 -1.039) 1.197 4.866 ( -2.847 0.000 13.251) 13.553 7.780 ( 0.007 0.000 0.499) 0.499 7.835 ( -1.673 0.000 -1.710) 2.392 7.890 ( 0.982 0.000 1.865) 2.107 7.904 ( 4.367 0.000 3.144) 5.381 7.952 ( -0.909 0.000 -0.655) 1.120 8.502 ( -11.883 0.000 -11.969) 16.866 9.113 ( 7.710 0.000 10.425) 12.967 9.331 ( 0.165 0.000 -0.041) 0.170 9.363 ( 0.480 0.000 0.113) 0.493 9.399 ( 0.134 0.000 -0.073) 0.153 9.700 ( 0.018 0.000 0.001) 0.018 9.781 ( -5.150 0.000 -1.918) 5.496 9.937 ( -7.012 0.000 0.819) 7.059 10.452 ( 6.378 0.000 5.428) 8.375 10.725 ( -0.625 0.000 -0.810) 1.023 11.073 ( -2.531 0.000 4.463) 5.131 17.114 ( 0.063 0.000 0.036) 0.073 17.649 ( 1.222 0.000 -0.161) 1.233 18.034 ( -0.946 0.000 0.804) 1.241 18.111 ( -0.142 0.000 0.105) 0.177 18.739 ( -0.134 0.000 0.276) 0.307 19.368 ( 6.382 0.000 -8.801) 10.872 19.962 ( -5.758 0.000 5.928) 8.265 20.113 ( 2.102 0.000 5.017) 5.439 ======================= Grid point 2 (3/66) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 12.180 0.000 -0.345) 12.185 0.644 ( 15.736 0.000 -1.452) 15.802 0.742 ( -7.723 0.000 1.022) 7.791 0.832 ( -2.476 0.000 3.026) 3.910 1.030 ( 3.283 0.000 -2.632) 4.208 1.032 ( 15.839 0.000 4.860) 16.567 1.065 ( -8.048 0.000 0.160) 8.050 1.084 ( 14.234 0.000 -4.009) 14.788 1.182 ( 6.952 0.000 -2.204) 7.293 1.291 ( -7.851 0.000 4.377) 8.989 1.318 ( -1.137 0.000 -0.327) 1.183 1.362 ( -4.210 0.000 2.122) 4.714 1.466 ( 11.330 0.000 3.751) 11.935 1.524 ( -16.771 0.000 -5.630) 17.691 1.592 ( -1.691 0.000 -1.804) 2.473 1.686 ( -0.807 0.000 0.776) 1.120 1.713 ( -1.926 0.000 1.631) 2.524 1.753 ( -7.692 0.000 -0.719) 7.726 1.815 ( -1.280 0.000 2.251) 2.589 1.858 ( 1.134 0.000 -0.570) 1.269 1.883 ( 1.280 0.000 0.616) 1.420 1.895 ( 1.987 0.000 -2.991) 3.590 2.019 ( 1.702 0.000 -4.313) 4.637 2.021 ( -1.550 0.000 -0.274) 1.574 2.104 ( 1.504 0.000 -0.019) 1.504 2.242 ( -2.795 0.000 1.547) 3.195 2.345 ( -4.896 0.000 -0.005) 4.896 2.475 ( 0.433 0.000 -0.108) 0.446 2.491 ( 0.296 0.000 0.001) 0.296 2.503 ( -0.071 0.000 0.723) 0.726 2.732 ( -1.500 0.000 0.199) 1.513 2.952 ( 1.046 0.000 2.616) 2.818 3.236 ( 0.248 0.000 -2.149) 2.163 3.426 ( 5.737 0.000 4.803) 7.482 3.564 ( -7.275 0.000 -6.572) 9.804 3.566 ( 0.068 0.000 -0.043) 0.081 3.590 ( 0.082 0.000 0.060) 0.102 3.647 ( -0.010 0.000 -0.018) 0.020 3.651 ( 0.011 0.000 -0.410) 0.410 3.797 ( 0.132 0.000 0.001) 0.132 3.822 ( 0.233 0.000 -0.833) 0.865 4.016 ( 1.175 0.000 0.048) 1.176 4.097 ( 0.327 0.000 -0.477) 0.579 4.119 ( 0.986 0.000 2.052) 2.277 4.196 ( 1.202 0.000 1.652) 2.043 4.412 ( 4.503 0.000 -0.690) 4.556 4.686 ( -0.018 0.000 -0.609) 0.610 4.816 ( -2.077 0.000 2.997) 3.646 7.783 ( 0.268 0.000 0.694) 0.744 7.808 ( -1.047 0.000 -1.119) 1.532 7.907 ( 0.821 0.000 1.451) 1.668 7.932 ( -1.023 0.000 -1.027) 1.450 8.023 ( 7.821 0.000 5.630) 9.637 8.271 ( -11.344 0.000 -9.238) 14.630 9.259 ( 6.483 0.000 11.190) 12.932 9.334 ( 0.108 0.000 -0.021) 0.110 9.372 ( 0.295 0.000 0.074) 0.304 9.401 ( 0.076 0.000 -0.053) 0.093 9.618 ( -8.493 0.000 -11.288) 14.126 9.700 ( 0.009 0.000 0.001) 0.009 9.885 ( -0.532 0.000 3.491) 3.532 10.545 ( 2.858 0.000 3.295) 4.362 10.717 ( -0.180 0.000 -1.133) 1.147 11.028 ( -1.851 0.000 0.117) 1.855 17.115 ( 0.021 0.000 0.007) 0.023 17.669 ( 0.685 0.000 -0.083) 0.690 18.018 ( -0.604 0.000 -0.049) 0.606 18.110 ( -0.016 0.000 0.096) 0.098 18.740 ( 0.094 0.000 0.199) 0.220 19.483 ( 4.742 0.000 -1.731) 5.048 19.867 ( -3.850 0.000 1.297) 4.063 20.138 ( 0.613 0.000 0.864) 1.059 ======================= Grid point 5 (4/66) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 0.000 12.695 0.000) 12.695 0.365 ( 0.000 18.161 0.000) 18.161 0.678 ( 0.000 27.033 0.000) 27.033 0.787 ( 0.000 12.455 0.000) 12.455 0.907 ( 0.000 1.386 0.000) 1.386 0.934 ( 0.000 11.366 0.000) 11.366 1.054 ( 0.000 9.906 0.000) 9.906 1.089 ( 0.000 5.363 0.000) 5.363 1.268 ( 0.000 3.917 0.000) 3.917 1.415 ( 0.000 8.090 0.000) 8.090 1.423 ( 0.000 -2.378 0.000) 2.378 1.509 ( 0.000 1.440 0.000) 1.440 1.585 ( 0.000 1.093 0.000) 1.093 1.682 ( 0.000 4.211 0.000) 4.211 1.707 ( 0.000 -0.598 0.000) 0.598 1.722 ( 0.000 0.413 0.000) 0.413 1.767 ( 0.000 0.631 0.000) 0.631 1.775 ( 0.000 1.390 0.000) 1.390 1.862 ( 0.000 5.826 0.000) 5.826 1.908 ( 0.000 2.264 0.000) 2.264 1.939 ( 0.000 7.763 0.000) 7.763 1.976 ( 0.000 4.430 0.000) 4.430 2.032 ( 0.000 2.171 0.000) 2.171 2.077 ( 0.000 5.121 0.000) 5.121 2.300 ( 0.000 2.239 0.000) 2.239 2.365 ( 0.000 0.897 0.000) 0.897 2.374 ( 0.000 -1.692 0.000) 1.692 2.411 ( 0.000 6.744 0.000) 6.744 2.489 ( 0.000 -0.810 0.000) 0.810 2.650 ( 0.000 12.126 0.000) 12.126 2.769 ( 0.000 -3.951 0.000) 3.951 2.890 ( 0.000 0.920 0.000) 0.920 3.209 ( 0.000 -1.268 0.000) 1.268 3.278 ( 0.000 -0.839 0.000) 0.839 3.611 ( 0.000 -2.021 0.000) 2.021 3.625 ( 0.000 2.705 0.000) 2.705 3.662 ( 0.000 1.070 0.000) 1.070 3.717 ( 0.000 1.170 0.000) 1.170 3.719 ( 0.000 0.503 0.000) 0.503 3.849 ( 0.000 -2.410 0.000) 2.410 3.899 ( 0.000 -1.196 0.000) 1.196 3.985 ( 0.000 -1.554 0.000) 1.554 4.022 ( 0.000 -0.940 0.000) 0.940 4.103 ( 0.000 -1.045 0.000) 1.045 4.132 ( 0.000 -0.361 0.000) 0.361 4.221 ( 0.000 -0.647 0.000) 0.647 4.343 ( 0.000 -0.925 0.000) 0.925 4.642 ( 0.000 -2.544 0.000) 2.544 7.754 ( 0.000 -2.277 0.000) 2.277 7.919 ( 0.000 4.434 0.000) 4.434 7.920 ( 0.000 4.585 0.000) 4.585 8.007 ( 0.000 3.879 0.000) 3.879 8.059 ( 0.000 8.717 0.000) 8.717 8.641 ( 0.000 0.603 0.000) 0.603 8.857 ( 0.000 -0.749 0.000) 0.749 9.284 ( 0.000 -12.902 0.000) 12.902 9.421 ( 0.000 4.231 0.000) 4.231 9.449 ( 0.000 -0.207 0.000) 0.207 9.862 ( 0.000 2.554 0.000) 2.554 10.212 ( 0.000 12.785 0.000) 12.785 10.346 ( 0.000 -1.492 0.000) 1.492 10.713 ( 0.000 -1.616 0.000) 1.616 10.877 ( 0.000 0.078 0.000) 0.078 11.107 ( 0.000 -0.025 0.000) 0.025 17.110 ( 0.000 -0.237 0.000) 0.237 17.615 ( 0.000 -1.956 0.000) 1.956 17.994 ( 0.000 -2.594 0.000) 2.594 18.070 ( 0.000 -3.952 0.000) 3.952 18.725 ( 0.000 -1.527 0.000) 1.527 19.137 ( 0.000 -3.867 0.000) 3.867 19.502 ( 0.000 -2.781 0.000) 2.781 19.996 ( 0.000 -5.165 0.000) 5.165 ======================= Grid point 6 (5/66) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 5.465 11.079 -0.780) 12.378 0.360 ( 9.203 7.915 1.946) 12.294 0.777 ( 0.533 1.168 -2.133) 2.489 0.911 ( 8.147 17.540 1.786) 19.422 0.942 ( 7.655 6.069 2.955) 10.207 0.972 ( 4.647 13.516 1.476) 14.369 1.114 ( 7.570 12.746 -1.492) 14.899 1.131 ( 3.259 2.563 -5.699) 7.048 1.291 ( -12.505 0.363 1.022) 12.552 1.311 ( 2.851 4.130 4.731) 6.897 1.381 ( -2.835 -0.229 1.332) 3.140 1.415 ( -1.248 5.852 0.034) 5.984 1.602 ( -6.954 5.849 2.039) 9.313 1.662 ( -0.709 4.512 -4.501) 6.412 1.702 ( -1.319 0.071 -2.123) 2.500 1.726 ( 0.976 0.598 -1.499) 1.886 1.766 ( -0.365 3.516 3.309) 4.842 1.794 ( 3.200 1.194 2.101) 4.010 1.854 ( 0.349 1.329 -5.928) 6.085 1.886 ( -2.699 5.219 -0.913) 5.947 1.922 ( 0.599 3.637 -0.674) 3.747 1.977 ( 1.409 5.857 3.326) 6.882 2.045 ( -1.331 6.890 0.924) 7.078 2.105 ( 2.757 3.511 0.257) 4.472 2.253 ( -6.515 7.694 -0.726) 10.108 2.299 ( -3.842 1.301 -1.695) 4.396 2.408 ( -0.558 0.985 0.325) 1.177 2.430 ( 0.011 -0.969 -0.833) 1.278 2.486 ( 2.224 0.782 1.734) 2.927 2.677 ( 0.337 7.406 -0.572) 7.436 2.771 ( 0.958 2.373 0.610) 2.631 2.909 ( 1.499 -0.342 2.471) 2.910 3.213 ( 0.674 -0.891 -1.370) 1.768 3.312 ( 3.314 -1.512 2.232) 4.272 3.597 ( -2.900 -0.359 -2.482) 3.834 3.622 ( -0.486 2.387 -0.011) 2.436 3.646 ( -1.654 -0.891 -1.835) 2.626 3.672 ( -0.878 2.233 1.044) 2.617 3.695 ( -2.654 0.938 -1.578) 3.227 3.818 ( -0.441 -0.042 -1.012) 1.105 3.884 ( -5.235 3.977 -4.741) 8.105 3.965 ( 2.274 -1.731 0.628) 2.926 4.060 ( 2.599 -1.669 1.992) 3.676 4.074 ( -0.421 -1.903 2.767) 3.385 4.126 ( 1.599 -1.726 1.712) 2.909 4.273 ( 4.723 -2.054 -2.396) 5.680 4.526 ( 7.142 -12.303 6.897) 15.810 4.664 ( 2.843 -4.265 -1.437) 5.324 7.750 ( -0.325 -2.847 -0.047) 2.866 7.870 ( -1.824 3.615 -1.864) 4.457 7.985 ( 1.143 7.559 1.289) 7.752 7.993 ( 0.934 3.587 1.287) 3.923 8.069 ( 1.534 8.877 4.041) 9.873 8.509 ( -10.480 1.859 -10.928) 15.255 8.976 ( 8.469 -3.953 10.819) 14.297 9.272 ( -1.425 -14.098 -0.451) 14.177 9.434 ( 1.738 4.895 0.308) 5.203 9.458 ( 0.911 3.039 -0.884) 3.293 9.856 ( -1.249 4.215 -7.901) 9.042 10.094 ( -8.603 11.510 -8.841) 16.872 10.352 ( -33.499 30.347 3.760) 45.357 10.441 ( 5.869 0.712 8.674) 10.497 10.708 ( -0.469 -1.358 -0.287) 1.465 11.052 ( -3.228 -1.446 3.268) 4.816 17.110 ( 0.029 -0.281 -0.011) 0.282 17.622 ( 0.770 -2.399 0.291) 2.537 17.994 ( -0.477 -3.208 -0.375) 3.265 18.068 ( -0.166 -3.953 0.247) 3.964 18.722 ( -0.093 -1.532 0.105) 1.539 19.267 ( 7.829 -8.313 -5.005) 12.468 19.664 ( 9.210 -13.762 7.006) 17.981 20.016 ( 2.210 -5.825 -0.896) 6.295 ======================= Grid point 7 (6/66) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 10.946 1.066 -2.604) 11.302 0.557 ( 14.059 -1.533 3.898) 14.669 0.728 ( -4.933 -1.198 0.845) 5.146 0.897 ( -11.979 1.214 -0.977) 12.080 1.010 ( 4.534 2.449 1.144) 5.279 1.064 ( -1.238 6.233 -3.705) 7.356 1.155 ( 5.124 6.630 -0.772) 8.415 1.201 ( -0.805 3.942 0.802) 4.102 1.263 ( 1.105 4.278 0.486) 4.445 1.351 ( -0.125 6.400 1.024) 6.482 1.398 ( 12.104 11.946 3.333) 17.329 1.464 ( -0.866 5.910 0.331) 5.983 1.491 ( 1.619 6.031 2.696) 6.801 1.608 ( -4.831 5.289 -3.670) 8.048 1.682 ( -0.245 5.016 -4.135) 6.505 1.727 ( -1.364 2.493 1.086) 3.042 1.753 ( -3.029 3.861 3.313) 5.921 1.787 ( -2.411 4.766 -3.170) 6.211 1.827 ( -2.503 1.717 2.514) 3.942 1.838 ( -1.338 0.316 -0.850) 1.616 1.965 ( 2.722 3.911 -1.790) 5.090 2.017 ( 0.940 3.670 3.018) 4.844 2.051 ( 0.409 9.743 -2.826) 10.152 2.086 ( 0.407 7.843 -2.139) 8.140 2.193 ( -2.235 3.856 0.399) 4.475 2.238 ( -1.103 4.016 0.630) 4.212 2.328 ( -4.107 2.876 0.740) 5.068 2.451 ( 0.679 -1.877 -0.478) 2.053 2.532 ( 1.621 3.361 1.689) 4.096 2.655 ( -1.407 2.974 -0.688) 3.361 2.794 ( 0.798 11.450 0.362) 11.483 2.931 ( 0.666 -1.828 1.394) 2.393 3.226 ( 0.541 -0.673 -0.955) 1.288 3.390 ( 4.762 -2.421 3.632) 6.460 3.504 ( -5.411 -2.072 -4.579) 7.385 3.621 ( 0.322 2.146 0.570) 2.243 3.640 ( -0.641 0.908 -0.569) 1.248 3.647 ( -1.220 1.422 -1.012) 2.129 3.670 ( 0.065 2.628 0.380) 2.656 3.808 ( -0.831 -0.947 -1.780) 2.181 3.832 ( -0.452 2.241 -0.031) 2.286 3.998 ( 1.022 -1.527 0.265) 1.856 4.071 ( 0.022 -2.589 0.400) 2.620 4.102 ( 1.305 -1.426 1.060) 2.205 4.153 ( 0.812 -3.806 1.253) 4.089 4.357 ( 3.294 -4.621 -0.658) 5.713 4.568 ( -0.155 -9.383 1.625) 9.523 4.712 ( 1.379 -6.653 -0.081) 6.795 7.747 ( -0.057 -3.560 -0.049) 3.561 7.849 ( -0.484 3.726 -0.553) 3.798 7.975 ( -0.250 6.570 -0.252) 6.579 8.017 ( 0.172 3.985 1.020) 4.118 8.149 ( 6.739 9.327 7.309) 13.632 8.310 ( -10.062 5.171 -9.895) 15.030 9.108 ( 4.845 -7.022 7.419) 11.306 9.233 ( -2.301 -16.691 -2.226) 16.996 9.465 ( 0.571 7.699 -1.144) 7.805 9.507 ( 5.286 7.808 3.860) 10.189 9.733 ( -10.495 16.428 -11.959) 22.870 9.977 ( -1.263 12.002 -2.915) 12.416 10.029 ( -6.298 15.603 7.431) 18.394 10.525 ( 2.452 -0.326 3.637) 4.398 10.704 ( 0.123 -0.912 -0.724) 1.171 10.998 ( -2.104 -2.364 -0.022) 3.165 17.111 ( 0.006 -0.330 -0.008) 0.330 17.636 ( 0.511 -2.985 0.097) 3.030 17.982 ( -0.494 -3.128 -0.302) 3.182 18.066 ( -0.035 -3.991 0.151) 3.994 18.723 ( 0.117 -1.519 0.119) 1.528 19.376 ( 3.657 -9.204 -1.306) 9.990 19.735 ( 0.402 -10.166 1.778) 10.328 20.055 ( 1.340 -6.854 -0.125) 6.985 ======================= Grid point 10 (7/66) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 0.000 13.656 0.000) 13.656 0.756 ( 0.000 19.452 0.000) 19.452 0.956 ( 0.000 11.257 0.000) 11.257 0.979 ( 0.000 5.859 0.000) 5.859 1.116 ( 0.000 6.846 0.000) 6.846 1.215 ( 0.000 6.810 0.000) 6.810 1.280 ( 0.000 18.279 0.000) 18.279 1.334 ( 0.000 12.224 0.000) 12.224 1.429 ( 0.000 9.729 0.000) 9.729 1.443 ( 0.000 8.474 0.000) 8.474 1.507 ( 0.000 -0.901 0.000) 0.901 1.536 ( 0.000 2.473 0.000) 2.473 1.586 ( 0.000 -0.122 0.000) 0.122 1.706 ( 0.000 0.749 0.000) 0.749 1.733 ( 0.000 0.386 0.000) 0.386 1.748 ( 0.000 2.430 0.000) 2.430 1.818 ( 0.000 4.490 0.000) 4.490 1.850 ( 0.000 5.832 0.000) 5.832 1.947 ( 0.000 1.380 0.000) 1.380 1.964 ( 0.000 2.932 0.000) 2.932 2.048 ( 0.000 4.390 0.000) 4.390 2.087 ( 0.000 4.610 0.000) 4.610 2.102 ( 0.000 5.280 0.000) 5.280 2.300 ( 0.000 9.930 0.000) 9.930 2.337 ( 0.000 0.401 0.000) 0.401 2.405 ( 0.000 2.957 0.000) 2.957 2.409 ( 0.000 7.203 0.000) 7.203 2.513 ( 0.000 4.590 0.000) 4.590 2.573 ( 0.000 7.151 0.000) 7.151 2.687 ( 0.000 -2.983 0.000) 2.983 2.919 ( 0.000 11.792 0.000) 11.792 2.919 ( 0.000 1.335 0.000) 1.335 3.203 ( 0.000 1.844 0.000) 1.844 3.277 ( 0.000 1.058 0.000) 1.058 3.583 ( 0.000 -0.664 0.000) 0.664 3.649 ( 0.000 -1.750 0.000) 1.750 3.684 ( 0.000 3.050 0.000) 3.050 3.693 ( 0.000 -3.344 0.000) 3.344 3.759 ( 0.000 1.042 0.000) 1.042 3.797 ( 0.000 -0.418 0.000) 0.418 3.879 ( 0.000 -0.316 0.000) 0.316 3.967 ( 0.000 0.444 0.000) 0.444 4.014 ( 0.000 -0.107 0.000) 0.107 4.076 ( 0.000 -0.941 0.000) 0.941 4.141 ( 0.000 1.650 0.000) 1.650 4.208 ( 0.000 -0.282 0.000) 0.282 4.330 ( 0.000 0.185 0.000) 0.185 4.592 ( 0.000 -1.774 0.000) 1.774 7.687 ( 0.000 -4.225 0.000) 4.225 7.960 ( 0.000 -2.493 0.000) 2.493 8.005 ( 0.000 2.666 0.000) 2.666 8.113 ( 0.000 5.973 0.000) 5.973 8.248 ( 0.000 8.448 0.000) 8.448 8.689 ( 0.000 4.336 0.000) 4.336 8.800 ( 0.000 -8.579 0.000) 8.579 9.019 ( 0.000 -4.908 0.000) 4.908 9.517 ( 0.000 4.616 0.000) 4.616 9.534 ( 0.000 4.624 0.000) 4.624 9.892 ( 0.000 1.124 0.000) 1.124 10.319 ( 0.000 -1.325 0.000) 1.325 10.464 ( 0.000 10.719 0.000) 10.719 10.687 ( 0.000 -0.212 0.000) 0.212 10.906 ( 0.000 2.874 0.000) 2.874 11.100 ( 0.000 -0.765 0.000) 0.765 17.107 ( 0.000 0.068 0.000) 0.068 17.559 ( 0.000 -3.382 0.000) 3.382 17.924 ( 0.000 -3.882 0.000) 3.882 17.966 ( 0.000 -5.611 0.000) 5.611 18.685 ( 0.000 -2.111 0.000) 2.111 19.031 ( 0.000 -6.077 0.000) 6.077 19.429 ( 0.000 -3.928 0.000) 3.928 19.852 ( 0.000 -8.342 0.000) 8.342 ======================= Grid point 11 (8/66) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 3.500 11.858 -0.202) 12.366 0.668 ( -5.458 19.564 -0.151) 20.312 0.860 ( -5.638 6.566 -0.181) 8.656 1.058 ( 3.666 8.448 2.243) 9.478 1.122 ( -3.528 3.939 -2.007) 5.656 1.221 ( 0.350 6.894 -2.504) 7.343 1.259 ( -8.262 2.481 0.591) 8.647 1.337 ( 1.369 9.242 0.803) 9.377 1.359 ( 0.399 4.837 -0.341) 4.865 1.496 ( 0.322 6.626 -0.079) 6.634 1.503 ( 9.381 19.260 3.868) 21.769 1.517 ( 1.532 5.340 0.227) 5.560 1.686 ( -0.492 2.448 -2.691) 3.671 1.703 ( 1.546 0.163 -1.413) 2.101 1.724 ( -0.309 2.670 -0.783) 2.799 1.791 ( -0.336 3.512 0.463) 3.559 1.826 ( 5.374 3.538 4.279) 7.727 1.874 ( 0.734 5.722 -0.344) 5.779 1.912 ( -2.107 3.815 -4.207) 6.057 1.954 ( -3.017 1.590 0.256) 3.420 2.012 ( 0.407 6.161 -0.813) 6.228 2.095 ( 1.094 5.129 1.554) 5.470 2.171 ( 5.692 2.527 0.632) 6.260 2.271 ( -2.441 7.053 -1.438) 7.601 2.353 ( 0.427 1.878 -0.310) 1.951 2.375 ( -3.039 5.763 2.146) 6.859 2.427 ( -0.175 6.159 1.547) 6.353 2.536 ( 2.650 6.535 0.247) 7.056 2.563 ( -0.655 6.921 1.252) 7.064 2.681 ( -0.204 -1.002 -2.132) 2.365 2.895 ( -0.839 0.625 -1.251) 1.631 2.997 ( 5.783 10.929 0.425) 12.372 3.206 ( 0.295 0.767 0.038) 0.823 3.304 ( 2.686 1.402 2.168) 3.725 3.577 ( -2.363 -1.082 -3.454) 4.322 3.617 ( -1.873 -1.044 -1.898) 2.863 3.660 ( -0.828 -0.026 -0.353) 0.900 3.699 ( 0.553 1.362 1.527) 2.120 3.740 ( -1.693 2.471 -0.483) 3.034 3.808 ( 0.105 -0.504 0.786) 0.940 3.912 ( 3.016 -2.371 2.801) 4.750 3.937 ( -3.589 1.262 -2.921) 4.796 4.016 ( 0.116 -2.198 2.147) 3.075 4.049 ( -1.720 0.504 0.138) 1.797 4.115 ( -1.310 0.953 -1.303) 2.079 4.232 ( 1.946 -1.491 -1.079) 2.679 4.371 ( 2.697 -3.361 3.290) 5.422 4.595 ( 0.461 -2.223 -1.022) 2.490 7.674 ( -1.139 -4.441 -0.876) 4.667 7.947 ( -1.211 2.315 -0.654) 2.693 7.999 ( -0.043 -3.220 1.249) 3.454 8.138 ( 0.360 5.915 0.282) 5.932 8.260 ( 2.816 9.101 3.522) 10.157 8.600 ( -6.463 6.350 -7.733) 11.912 8.851 ( 2.517 -11.350 4.712) 12.544 9.028 ( 0.803 -3.100 0.169) 3.206 9.538 ( 2.855 4.290 1.478) 5.361 9.571 ( 3.274 5.675 1.148) 6.652 9.922 ( 3.128 2.364 -3.631) 5.344 10.237 ( -6.811 2.235 -2.908) 7.735 10.510 ( 2.147 7.039 -2.312) 7.713 10.667 ( -3.515 1.031 0.658) 3.721 10.762 ( -11.734 9.742 4.096) 15.792 11.035 ( -4.740 -0.146 1.009) 4.848 17.107 ( -0.022 0.058 -0.035) 0.071 17.558 ( -0.048 -3.655 0.359) 3.673 17.918 ( -0.640 -3.916 -0.782) 4.044 17.964 ( -0.165 -5.576 0.347) 5.589 18.683 ( -0.088 -2.031 0.007) 2.033 19.088 ( 4.870 -8.408 -1.038) 9.772 19.475 ( 3.944 -6.483 2.139) 7.884 19.863 ( 1.084 -8.663 -0.720) 8.761 ======================= Grid point 12 (9/66) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 5.403 8.737 0.440) 10.282 0.657 ( 3.354 10.734 0.357) 11.251 0.771 ( -3.627 5.735 -0.049) 6.786 0.893 ( -13.886 1.907 -2.232) 14.193 1.120 ( 3.204 6.983 1.460) 7.821 1.237 ( 1.229 6.063 -4.463) 7.628 1.257 ( 0.879 5.495 2.564) 6.127 1.290 ( -3.020 6.231 2.749) 7.450 1.399 ( -0.071 5.040 0.007) 5.041 1.481 ( 2.669 8.487 -2.718) 9.303 1.584 ( 2.482 4.658 -0.511) 5.303 1.633 ( -1.096 7.591 4.591) 8.939 1.676 ( -0.650 2.674 -0.256) 2.763 1.685 ( 0.030 6.219 0.778) 6.268 1.768 ( 6.386 7.108 -2.877) 9.979 1.813 ( 1.635 2.898 -2.699) 4.285 1.853 ( -0.350 4.489 1.683) 4.806 1.859 ( -1.069 5.921 1.181) 6.131 1.904 ( -0.974 3.740 1.449) 4.127 1.917 ( -1.553 7.591 -1.890) 7.975 2.050 ( 3.170 5.395 -0.796) 6.308 2.116 ( 0.452 5.728 0.587) 5.776 2.203 ( -2.338 4.019 -1.424) 4.863 2.259 ( -1.310 6.673 0.443) 6.814 2.332 ( 1.897 4.681 0.662) 5.095 2.373 ( 1.660 -1.894 -0.742) 2.625 2.406 ( -1.562 13.705 1.900) 13.925 2.514 ( -2.601 9.743 -0.007) 10.084 2.603 ( 1.971 -0.496 3.509) 4.055 2.680 ( 0.000 5.885 -3.418) 6.806 2.886 ( -0.089 -1.751 -0.651) 1.870 3.091 ( 3.343 12.844 0.263) 13.274 3.212 ( 0.248 -0.503 0.077) 0.566 3.367 ( 3.742 1.064 3.113) 4.983 3.487 ( -5.036 0.578 -4.627) 6.863 3.620 ( 0.524 -1.054 0.244) 1.202 3.647 ( -0.536 -0.183 0.167) 0.590 3.712 ( -0.966 3.739 -0.212) 3.867 3.725 ( 2.354 1.477 1.269) 3.055 3.785 ( -2.842 -0.349 -1.186) 3.100 3.870 ( -2.113 1.053 -0.982) 2.557 3.966 ( 2.253 -1.930 2.298) 3.753 4.004 ( -1.208 -2.459 -0.631) 2.812 4.048 ( 0.792 -3.639 0.910) 3.834 4.096 ( -0.781 -0.039 -0.847) 1.153 4.263 ( 1.135 -3.529 -0.335) 3.722 4.401 ( 0.525 -5.331 1.453) 5.550 4.605 ( 0.441 -3.246 -0.567) 3.324 7.657 ( -0.537 -4.899 -0.522) 4.956 7.925 ( -0.871 2.307 -0.590) 2.535 8.008 ( 0.600 -3.491 2.028) 4.082 8.116 ( -1.368 4.983 -1.749) 5.456 8.353 ( 5.786 9.780 7.125) 13.412 8.482 ( -5.904 9.512 -7.727) 13.603 8.873 ( 0.171 -14.119 1.498) 14.200 9.040 ( 0.367 -1.916 0.168) 1.958 9.608 ( 3.007 2.892 2.313) 4.770 9.633 ( 3.020 7.265 0.525) 7.886 9.988 ( 3.083 7.164 -4.329) 8.920 10.123 ( -3.763 2.379 -1.469) 4.688 10.377 ( -11.035 14.485 -2.165) 18.338 10.622 ( 0.797 9.280 6.464) 11.337 10.698 ( 0.228 1.004 -0.954) 1.403 10.960 ( -2.806 -0.586 -0.489) 2.908 17.106 ( -0.019 0.046 -0.021) 0.054 17.558 ( 0.058 -4.212 0.191) 4.217 17.906 ( -0.425 -3.839 -0.446) 3.888 17.962 ( -0.067 -5.577 0.200) 5.581 18.684 ( 0.095 -2.059 0.029) 2.062 19.160 ( 2.354 -10.488 -0.455) 10.759 19.532 ( 1.670 -8.592 0.999) 8.809 19.882 ( 0.773 -9.385 -0.367) 9.424 ======================= Grid point 15 (10/66) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 12.923 0.000) 12.923 1.111 ( 0.000 9.057 0.000) 9.057 1.147 ( 0.000 5.563 0.000) 5.563 1.181 ( 0.000 17.944 0.000) 17.944 1.278 ( 0.000 8.295 0.000) 8.295 1.361 ( 0.000 3.448 0.000) 3.448 1.416 ( 0.000 2.423 0.000) 2.423 1.429 ( 0.000 -2.126 0.000) 2.126 1.480 ( 0.000 2.129 0.000) 2.129 1.529 ( 0.000 -1.820 0.000) 1.820 1.585 ( 0.000 11.502 0.000) 11.502 1.654 ( 0.000 4.255 0.000) 4.255 1.714 ( 0.000 0.966 0.000) 0.966 1.773 ( 0.000 6.176 0.000) 6.176 1.817 ( 0.000 3.710 0.000) 3.710 1.826 ( 0.000 11.129 0.000) 11.129 1.915 ( 0.000 4.408 0.000) 4.408 1.966 ( 0.000 5.933 0.000) 5.933 2.021 ( 0.000 6.113 0.000) 6.113 2.031 ( 0.000 4.434 0.000) 4.434 2.134 ( 0.000 1.550 0.000) 1.550 2.155 ( 0.000 5.419 0.000) 5.419 2.222 ( 0.000 5.414 0.000) 5.414 2.301 ( 0.000 -1.729 0.000) 1.729 2.393 ( 0.000 0.348 0.000) 0.348 2.444 ( 0.000 -0.305 0.000) 0.305 2.618 ( 0.000 -1.651 0.000) 1.651 2.620 ( 0.000 8.132 0.000) 8.132 2.644 ( 0.000 5.258 0.000) 5.258 2.704 ( 0.000 2.415 0.000) 2.415 2.931 ( 0.000 0.393 0.000) 0.393 3.085 ( 0.000 4.342 0.000) 4.342 3.300 ( 0.000 6.403 0.000) 6.403 3.323 ( 0.000 2.822 0.000) 2.822 3.580 ( 0.000 -0.768 0.000) 0.768 3.607 ( 0.000 -1.752 0.000) 1.752 3.617 ( 0.000 -2.026 0.000) 2.026 3.725 ( 0.000 -1.272 0.000) 1.272 3.771 ( 0.000 4.167 0.000) 4.167 3.862 ( 0.000 4.404 0.000) 4.404 3.894 ( 0.000 1.609 0.000) 1.609 3.978 ( 0.000 -2.743 0.000) 2.743 4.019 ( 0.000 4.630 0.000) 4.630 4.112 ( 0.000 4.039 0.000) 4.039 4.206 ( 0.000 4.565 0.000) 4.565 4.222 ( 0.000 1.890 0.000) 1.890 4.375 ( 0.000 4.598 0.000) 4.598 4.584 ( 0.000 1.159 0.000) 1.159 7.581 ( 0.000 -5.777 0.000) 5.777 7.820 ( 0.000 -9.988 0.000) 9.988 8.003 ( 0.000 -2.474 0.000) 2.474 8.209 ( 0.000 1.876 0.000) 1.876 8.408 ( 0.000 6.985 0.000) 6.985 8.560 ( 0.000 -10.055 0.000) 10.055 8.801 ( 0.000 5.659 0.000) 5.659 9.054 ( 0.000 4.193 0.000) 4.193 9.610 ( 0.000 2.957 0.000) 2.957 9.615 ( 0.000 5.063 0.000) 5.063 9.915 ( 0.000 0.917 0.000) 0.917 10.263 ( 0.000 -4.466 0.000) 4.466 10.658 ( 0.000 8.176 0.000) 8.176 10.726 ( 0.000 3.873 0.000) 3.873 10.981 ( 0.000 3.669 0.000) 3.669 11.075 ( 0.000 -1.578 0.000) 1.578 17.117 ( 0.000 1.000 0.000) 1.000 17.479 ( 0.000 -4.223 0.000) 4.223 17.843 ( 0.000 -3.692 0.000) 3.692 17.854 ( 0.000 -4.858 0.000) 4.858 18.645 ( 0.000 -1.635 0.000) 1.635 18.898 ( 0.000 -6.369 0.000) 6.369 19.351 ( 0.000 -3.338 0.000) 3.338 19.668 ( 0.000 -9.011 0.000) 9.011 ======================= Grid point 16 (11/66) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 1.039 12.098 -0.667) 12.161 1.022 ( -6.019 7.971 0.684) 10.012 1.078 ( -7.396 18.247 -0.841) 19.707 1.161 ( -9.846 1.963 -2.336) 10.308 1.230 ( 1.894 6.303 -0.198) 6.584 1.314 ( 0.193 4.612 3.547) 5.821 1.397 ( -0.258 8.718 -2.121) 8.976 1.432 ( 1.163 5.610 0.953) 5.808 1.503 ( -1.884 0.702 -1.155) 2.319 1.583 ( 3.635 4.407 3.162) 6.529 1.620 ( 3.168 5.673 -5.388) 8.441 1.696 ( 0.405 0.482 -2.339) 2.422 1.722 ( 1.534 1.630 1.232) 2.555 1.808 ( 3.418 5.221 3.572) 7.190 1.812 ( 0.346 3.183 2.804) 4.256 1.852 ( 1.624 6.003 -2.089) 6.561 1.940 ( 1.927 4.339 3.100) 5.670 1.992 ( 1.837 8.591 0.266) 8.789 2.015 ( 0.128 5.192 -0.527) 5.220 2.042 ( 1.181 6.908 -1.805) 7.237 2.133 ( 1.147 4.660 -0.330) 4.811 2.170 ( 1.469 3.750 1.339) 4.244 2.201 ( 0.549 0.031 0.638) 0.842 2.327 ( 0.218 1.859 -1.530) 2.417 2.376 ( -1.133 -0.508 -0.258) 1.268 2.428 ( -1.772 0.130 -0.254) 1.795 2.568 ( -2.837 -1.033 -0.034) 3.019 2.648 ( 0.841 5.880 1.914) 6.241 2.689 ( 2.612 4.958 1.997) 5.949 2.735 ( 4.116 3.782 -2.255) 6.027 2.912 ( -1.329 1.975 -4.031) 4.681 3.138 ( 4.263 2.710 2.176) 5.500 3.278 ( -0.197 5.343 -1.936) 5.686 3.367 ( 2.903 3.886 3.206) 5.815 3.556 ( -1.981 -1.193 -3.298) 4.028 3.607 ( -0.814 -0.986 -1.130) 1.706 3.626 ( 1.163 -1.107 2.477) 2.952 3.716 ( -0.906 -0.947 -1.462) 1.964 3.780 ( 0.952 2.986 1.860) 3.644 3.848 ( -1.386 3.993 0.522) 4.259 3.896 ( 0.209 1.015 0.416) 1.116 3.944 ( -3.248 -1.444 0.434) 3.581 4.014 ( -0.464 3.443 0.256) 3.483 4.099 ( -1.707 4.058 -0.428) 4.423 4.176 ( -2.283 4.909 -1.746) 5.689 4.226 ( 0.162 1.243 -0.100) 1.257 4.375 ( -0.116 3.735 1.502) 4.027 4.583 ( -0.050 1.100 -0.396) 1.171 7.569 ( -1.111 -5.500 -0.897) 5.683 7.841 ( 1.847 -9.645 3.225) 10.336 7.968 ( -2.508 -1.649 -2.032) 3.625 8.199 ( -2.112 -0.693 -3.197) 3.894 8.433 ( 3.863 7.075 3.121) 8.644 8.598 ( 3.013 -6.960 4.467) 8.802 8.761 ( -3.861 5.597 -4.957) 8.415 9.056 ( -0.084 3.120 -0.475) 3.158 9.622 ( 2.351 4.141 -0.184) 4.765 9.670 ( 4.326 4.085 2.834) 6.591 9.948 ( 3.467 0.302 -1.435) 3.765 10.223 ( -4.108 -3.350 -0.879) 5.373 10.670 ( 0.516 7.557 -3.331) 8.275 10.713 ( -0.848 4.041 1.064) 4.264 10.921 ( -6.037 5.550 3.822) 9.047 11.035 ( -3.359 -0.003 -1.171) 3.557 17.117 ( -0.009 1.016 -0.026) 1.017 17.475 ( -0.403 -4.266 0.168) 4.288 17.839 ( -0.437 -3.543 -0.564) 3.614 17.853 ( -0.108 -4.801 0.359) 4.816 18.644 ( -0.034 -1.576 -0.005) 1.577 18.923 ( 2.276 -7.362 -0.179) 7.708 19.365 ( 1.297 -4.232 0.629) 4.471 19.673 ( 0.470 -9.253 -0.334) 9.271 ======================= Grid point 17 (12/66) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 1.914 10.516 -1.131) 10.748 0.910 ( -5.454 9.794 -0.389) 11.217 0.968 ( -3.238 12.315 0.286) 12.737 1.022 ( -4.044 11.798 -0.395) 12.478 1.263 ( 1.218 5.709 1.575) 6.047 1.316 ( -0.232 2.870 0.505) 2.923 1.409 ( 0.863 7.824 -0.809) 7.913 1.444 ( -0.658 7.253 -0.566) 7.304 1.474 ( 0.009 4.450 0.055) 4.450 1.618 ( -0.033 2.565 2.403) 3.515 1.670 ( 2.124 5.119 -4.155) 6.927 1.702 ( 1.364 1.796 -2.624) 3.460 1.733 ( -0.256 1.572 1.561) 2.230 1.803 ( -0.418 6.150 1.580) 6.363 1.835 ( -1.083 1.317 2.365) 2.916 1.874 ( -0.424 2.745 -2.125) 3.497 1.966 ( 1.765 4.582 1.437) 5.116 1.998 ( 1.182 6.430 1.752) 6.768 2.032 ( 0.003 7.709 -0.936) 7.766 2.107 ( 2.799 9.279 -0.758) 9.722 2.164 ( 2.122 4.223 -0.170) 4.729 2.196 ( 0.128 3.383 1.292) 3.623 2.254 ( 3.895 -4.744 0.782) 6.188 2.320 ( 0.534 4.036 -1.532) 4.350 2.357 ( -1.375 -0.756 -0.880) 1.799 2.381 ( -2.679 1.063 0.568) 2.937 2.518 ( -2.123 -3.730 -0.004) 4.292 2.659 ( 0.277 6.053 0.823) 6.115 2.718 ( 0.828 6.234 1.069) 6.379 2.811 ( 2.484 4.884 -1.008) 5.572 2.896 ( -0.094 3.517 -2.140) 4.118 3.184 ( 0.652 0.900 0.484) 1.213 3.315 ( 2.980 5.912 0.124) 6.622 3.419 ( 2.545 2.841 2.614) 4.624 3.508 ( -2.936 0.332 -3.161) 4.327 3.592 ( -0.572 -1.692 -0.591) 1.882 3.642 ( 0.473 0.542 1.634) 1.785 3.699 ( -0.676 -1.583 -1.656) 2.388 3.800 ( 0.825 2.710 0.593) 2.894 3.819 ( -1.522 2.985 0.876) 3.464 3.886 ( -1.344 1.276 0.347) 1.885 3.910 ( 0.448 -1.669 0.984) 1.989 4.010 ( 0.389 2.661 0.657) 2.768 4.046 ( -3.353 3.549 -1.693) 5.167 4.149 ( -0.570 5.239 -0.605) 5.304 4.228 ( 0.057 0.305 -0.059) 0.316 4.372 ( -0.151 2.812 0.784) 2.923 4.582 ( 0.007 0.944 -0.225) 0.971 7.551 ( -0.612 -5.046 -0.484) 5.106 7.864 ( 0.147 -7.783 1.067) 7.857 7.950 ( 0.562 -2.175 1.040) 2.475 8.143 ( -2.588 -2.357 -3.624) 5.039 8.539 ( 6.574 7.573 7.101) 12.289 8.639 ( -0.207 0.478 -0.341) 0.623 8.673 ( -4.165 0.636 -4.663) 6.284 9.049 ( -0.433 1.818 -0.625) 1.971 9.669 ( 1.757 3.590 0.775) 4.071 9.755 ( 3.769 4.324 1.215) 5.863 10.018 ( 2.973 -1.676 -0.882) 3.525 10.139 ( -3.608 -1.563 -0.812) 4.015 10.630 ( -3.126 10.452 -3.638) 11.500 10.729 ( 1.447 3.280 1.716) 3.975 10.825 ( -3.074 7.192 3.284) 8.483 10.979 ( -2.138 1.990 -1.146) 3.138 17.117 ( -0.007 1.047 -0.016) 1.047 17.468 ( -0.218 -4.390 0.099) 4.397 17.831 ( -0.262 -3.258 -0.303) 3.283 17.851 ( -0.067 -4.766 0.182) 4.770 18.644 ( 0.050 -1.581 0.003) 1.582 18.960 ( 1.257 -8.678 -0.099) 8.769 19.386 ( 0.723 -5.482 0.357) 5.541 19.681 ( 0.311 -9.687 -0.195) 9.694 ======================= Grid point 20 (13/66) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.000 9.551 0.000) 9.551 1.199 ( 0.000 0.488 0.000) 0.488 1.223 ( 0.000 1.636 0.000) 1.636 1.299 ( 0.000 -3.579 0.000) 3.579 1.300 ( 0.000 -5.776 0.000) 5.776 1.408 ( 0.000 2.370 0.000) 2.370 1.503 ( 0.000 0.871 0.000) 0.871 1.535 ( 0.000 3.961 0.000) 3.961 1.568 ( 0.000 16.735 0.000) 16.735 1.678 ( 0.000 11.890 0.000) 11.890 1.738 ( 0.000 4.389 0.000) 4.389 1.755 ( 0.000 3.467 0.000) 3.467 1.774 ( 0.000 7.902 0.000) 7.902 1.882 ( 0.000 3.146 0.000) 3.146 1.918 ( 0.000 2.548 0.000) 2.548 1.927 ( 0.000 6.324 0.000) 6.324 2.033 ( 0.000 6.854 0.000) 6.854 2.077 ( 0.000 3.036 0.000) 3.036 2.133 ( 0.000 3.127 0.000) 3.127 2.150 ( 0.000 7.804 0.000) 7.804 2.223 ( 0.000 5.431 0.000) 5.431 2.242 ( 0.000 1.024 0.000) 1.024 2.272 ( 0.000 0.839 0.000) 0.839 2.294 ( 0.000 1.105 0.000) 1.105 2.385 ( 0.000 -0.687 0.000) 0.687 2.389 ( 0.000 -4.577 0.000) 4.577 2.550 ( 0.000 -5.256 0.000) 5.256 2.638 ( 0.000 -5.163 0.000) 5.163 2.706 ( 0.000 0.514 0.000) 0.514 2.708 ( 0.000 -1.519 0.000) 1.519 2.956 ( 0.000 1.919 0.000) 1.919 3.135 ( 0.000 0.293 0.000) 0.293 3.366 ( 0.000 1.359 0.000) 1.359 3.412 ( 0.000 3.239 0.000) 3.239 3.537 ( 0.000 -1.023 0.000) 1.023 3.586 ( 0.000 -0.436 0.000) 0.436 3.641 ( 0.000 2.174 0.000) 2.174 3.705 ( 0.000 -0.651 0.000) 0.651 3.839 ( 0.000 2.000 0.000) 2.000 3.903 ( 0.000 -1.635 0.000) 1.635 3.960 ( 0.000 4.690 0.000) 4.690 3.967 ( 0.000 2.706 0.000) 2.706 4.143 ( 0.000 6.418 0.000) 6.418 4.209 ( 0.000 4.573 0.000) 4.573 4.294 ( 0.000 4.873 0.000) 4.873 4.317 ( 0.000 5.492 0.000) 5.492 4.512 ( 0.000 7.628 0.000) 7.628 4.634 ( 0.000 3.151 0.000) 3.151 7.463 ( 0.000 -5.130 0.000) 5.130 7.599 ( 0.000 -10.144 0.000) 10.144 7.941 ( 0.000 -2.598 0.000) 2.598 8.138 ( 0.000 -7.472 0.000) 7.472 8.474 ( 0.000 0.890 0.000) 0.890 8.521 ( 0.000 3.530 0.000) 3.530 8.915 ( 0.000 5.531 0.000) 5.531 9.124 ( 0.000 1.813 0.000) 1.813 9.675 ( 0.000 3.667 0.000) 3.667 9.722 ( 0.000 4.831 0.000) 4.831 9.925 ( 0.000 0.003 0.000) 0.003 10.138 ( 0.000 -7.176 0.000) 7.176 10.805 ( 0.000 5.922 0.000) 5.922 10.826 ( 0.000 5.201 0.000) 5.201 11.034 ( 0.000 1.107 0.000) 1.107 11.037 ( 0.000 -1.946 0.000) 1.946 17.151 ( 0.000 2.271 0.000) 2.271 17.387 ( 0.000 -4.573 0.000) 4.573 17.773 ( 0.000 -2.892 0.000) 2.892 17.777 ( 0.000 -2.602 0.000) 2.602 18.623 ( 0.000 -0.357 0.000) 0.357 18.776 ( 0.000 -5.281 0.000) 5.281 19.299 ( 0.000 -1.414 0.000) 1.414 19.493 ( 0.000 -7.566 0.000) 7.566 ======================= Grid point 21 (14/66) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -0.098 9.037 -1.488) 9.160 1.147 ( -3.816 3.903 0.029) 5.458 1.187 ( -2.350 2.938 0.507) 3.796 1.265 ( 2.113 0.053 -1.216) 2.438 1.392 ( -0.956 0.107 0.597) 1.132 1.445 ( 3.824 1.405 0.469) 4.101 1.507 ( -4.601 14.822 1.066) 15.556 1.527 ( 2.020 1.795 0.626) 2.774 1.581 ( 5.100 2.366 -0.968) 5.705 1.644 ( -2.085 8.705 0.303) 8.957 1.735 ( -0.840 5.040 -2.637) 5.750 1.755 ( 0.126 4.294 -3.417) 5.489 1.778 ( 0.435 4.778 3.192) 5.762 1.872 ( -1.025 3.114 2.162) 3.927 1.902 ( -1.529 2.664 -1.398) 3.375 1.961 ( 3.581 4.637 1.932) 6.169 2.052 ( -0.137 6.294 0.679) 6.332 2.063 ( -0.525 3.989 1.181) 4.193 2.126 ( 0.030 -0.370 0.403) 0.548 2.167 ( 1.039 2.966 -0.855) 3.257 2.212 ( -1.654 4.154 0.325) 4.483 2.234 ( -1.289 1.448 -0.230) 1.952 2.263 ( 2.542 5.967 1.748) 6.718 2.319 ( -0.572 -2.478 -0.663) 2.629 2.365 ( -0.918 -0.544 -1.417) 1.774 2.389 ( -0.075 -2.506 -0.751) 2.618 2.513 ( -2.482 -3.317 -2.182) 4.682 2.657 ( 1.092 -3.747 0.477) 3.931 2.727 ( 2.496 -1.081 0.527) 2.770 2.769 ( 4.908 -0.773 0.565) 5.001 2.968 ( 1.031 2.490 -0.669) 2.777 3.165 ( 2.803 -0.521 0.632) 2.920 3.350 ( -0.820 1.865 -1.299) 2.416 3.438 ( 2.004 1.797 2.331) 3.560 3.525 ( -1.196 -0.632 -1.266) 1.853 3.578 ( -0.746 -0.486 -0.783) 1.186 3.652 ( 1.065 1.917 1.283) 2.540 3.701 ( -0.465 -0.405 -0.976) 1.155 3.835 ( -0.405 1.803 0.223) 1.861 3.886 ( -1.835 -1.148 -1.050) 2.406 3.950 ( -0.686 3.951 0.432) 4.033 3.957 ( -1.017 3.376 1.742) 3.932 4.124 ( -1.690 6.090 0.066) 6.320 4.197 ( -1.760 4.579 -0.241) 4.911 4.287 ( -0.648 4.971 -0.293) 5.021 4.302 ( -1.118 5.929 -0.308) 6.042 4.505 ( -0.619 7.633 0.255) 7.662 4.632 ( -0.152 3.084 -0.087) 3.089 7.461 ( -0.067 -4.410 -0.245) 4.418 7.628 ( 2.677 -9.887 2.882) 10.641 7.921 ( -1.611 -2.096 -2.251) 3.472 8.105 ( -3.045 -6.943 -5.008) 9.087 8.515 ( 4.081 1.407 3.601) 5.622 8.568 ( 4.035 2.238 5.681) 7.319 8.882 ( -3.292 5.966 -3.916) 7.859 9.108 ( -1.487 1.265 -1.942) 2.754 9.709 ( 3.254 4.099 -0.533) 5.260 9.753 ( 2.940 4.018 3.244) 5.942 9.942 ( 1.799 -0.790 -0.974) 2.193 10.115 ( -2.408 -6.473 -0.662) 6.938 10.807 ( 0.134 5.323 0.375) 5.338 10.819 ( -0.550 5.682 -1.612) 5.932 10.987 ( -3.940 0.731 3.362) 5.231 11.036 ( -0.768 0.131 -2.030) 2.175 17.151 ( 0.016 2.271 -0.012) 2.271 17.383 ( -0.353 -4.491 0.045) 4.505 17.772 ( -0.042 -2.796 -0.177) 2.802 17.776 ( -0.106 -2.516 0.128) 2.521 18.623 ( 0.022 -0.314 -0.004) 0.315 18.787 ( 1.001 -5.734 -0.031) 5.821 19.302 ( 0.208 -1.755 0.178) 1.776 19.493 ( 0.055 -7.730 -0.121) 7.731 ======================= Grid point 22 (15/66) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 1.202 9.231 -1.756) 9.473 1.090 ( -2.393 7.757 1.329) 8.226 1.193 ( 2.680 10.270 -0.273) 10.617 1.302 ( 0.936 4.256 -0.077) 4.358 1.350 ( -4.882 8.255 -1.683) 9.737 1.362 ( -2.963 3.369 1.996) 4.910 1.537 ( 2.538 4.504 -2.087) 5.576 1.581 ( 1.474 4.912 0.427) 5.146 1.598 ( 0.132 7.195 3.188) 7.871 1.681 ( 0.616 2.143 -0.012) 2.229 1.702 ( -0.012 1.270 -2.405) 2.719 1.767 ( 1.025 3.343 -3.361) 4.851 1.789 ( 0.275 4.425 2.808) 5.248 1.850 ( -1.117 1.660 2.048) 2.863 1.876 ( -1.000 0.888 -1.676) 2.144 2.000 ( -1.482 7.277 1.063) 7.502 2.044 ( 2.253 0.827 0.690) 2.497 2.089 ( 2.873 2.422 2.174) 4.341 2.127 ( -1.007 -2.385 -0.088) 2.591 2.171 ( -0.009 2.889 -1.087) 3.087 2.200 ( -1.180 -1.628 1.475) 2.494 2.214 ( 0.274 0.869 -0.713) 1.157 2.269 ( -2.319 -4.993 -2.011) 5.861 2.324 ( 2.107 7.066 1.756) 7.579 2.359 ( -0.011 0.231 -0.962) 0.989 2.382 ( -0.724 -0.246 -0.640) 0.997 2.480 ( -0.886 0.709 -1.005) 1.516 2.673 ( 0.493 -2.764 -0.084) 2.809 2.772 ( 1.729 -0.445 0.678) 1.910 2.845 ( 2.519 -1.765 0.209) 3.083 2.983 ( 0.522 3.301 -0.582) 3.392 3.210 ( 1.357 -0.528 0.257) 1.478 3.351 ( 0.760 -0.199 -0.111) 0.794 3.469 ( 0.865 -0.839 1.616) 2.016 3.499 ( -1.135 1.582 -1.557) 2.494 3.564 ( -0.480 -0.361 -0.443) 0.747 3.673 ( 0.922 1.682 1.328) 2.333 3.689 ( -0.582 0.389 -1.179) 1.371 3.831 ( 0.193 0.792 0.151) 0.829 3.848 ( -1.713 0.077 -0.561) 1.804 3.939 ( -0.562 3.726 0.392) 3.789 3.944 ( -0.213 3.654 1.074) 3.814 4.103 ( 0.004 5.456 0.175) 5.459 4.145 ( -3.135 5.017 -0.588) 5.945 4.280 ( -0.078 4.870 -0.036) 4.871 4.287 ( -0.517 6.436 -0.213) 6.460 4.495 ( -0.326 7.681 0.154) 7.690 4.629 ( -0.081 2.969 -0.055) 2.971 7.461 ( 0.073 -3.165 -0.022) 3.166 7.675 ( 1.665 -9.395 1.858) 9.721 7.900 ( -0.479 -1.986 -0.781) 2.187 8.049 ( -2.135 -5.685 -3.449) 6.984 8.590 ( 2.722 -0.154 3.049) 4.090 8.646 ( 3.782 1.441 4.368) 5.955 8.808 ( -3.800 7.766 -4.355) 9.680 9.081 ( -0.929 0.729 -1.329) 1.778 9.757 ( 1.355 4.607 0.021) 4.802 9.820 ( 3.391 2.313 1.832) 4.495 9.975 ( 1.080 -2.296 -0.581) 2.603 10.064 ( -2.299 -4.957 -0.685) 5.507 10.809 ( 0.075 4.312 0.663) 4.363 10.813 ( 0.081 6.943 -2.180) 7.277 10.917 ( -2.823 2.093 2.382) 4.245 11.020 ( -0.671 1.273 -0.809) 1.651 17.151 ( 0.011 2.273 -0.008) 2.273 17.377 ( -0.213 -4.369 0.027) 4.375 17.772 ( 0.028 -2.688 -0.240) 2.699 17.774 ( -0.119 -2.331 0.210) 2.344 18.624 ( 0.037 -0.281 -0.001) 0.283 18.803 ( 0.585 -6.406 -0.019) 6.433 19.305 ( 0.120 -2.287 0.107) 2.293 19.494 ( 0.037 -8.003 -0.073) 8.004 ======================= Grid point 25 (16/66) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 0.000 0.937 0.000) 0.937 1.189 ( 0.000 -3.544 0.000) 3.544 1.202 ( 0.000 -0.239 0.000) 0.239 1.213 ( 0.000 -0.743 0.000) 0.743 1.311 ( 0.000 4.303 0.000) 4.303 1.399 ( 0.000 -2.977 0.000) 2.977 1.543 ( 0.000 2.276 0.000) 2.276 1.571 ( 0.000 -0.079 0.000) 0.079 1.792 ( 0.000 2.178 0.000) 2.178 1.796 ( 0.000 1.025 0.000) 1.025 1.823 ( 0.000 6.171 0.000) 6.171 1.915 ( 0.000 -2.069 0.000) 2.069 1.942 ( 0.000 10.740 0.000) 10.740 1.949 ( 0.000 5.772 0.000) 5.772 2.001 ( 0.000 8.115 0.000) 8.115 2.034 ( 0.000 5.194 0.000) 5.194 2.108 ( 0.000 -1.669 0.000) 1.669 2.193 ( 0.000 1.532 0.000) 1.532 2.194 ( 0.000 5.700 0.000) 5.700 2.213 ( 0.000 -3.140 0.000) 3.140 2.227 ( 0.000 -1.176 0.000) 1.176 2.268 ( 0.000 -1.483 0.000) 1.483 2.300 ( 0.000 0.006 0.000) 0.006 2.303 ( 0.000 -0.290 0.000) 0.290 2.328 ( 0.000 4.073 0.000) 4.073 2.378 ( 0.000 0.271 0.000) 0.271 2.421 ( 0.000 -5.227 0.000) 5.227 2.482 ( 0.000 -8.607 0.000) 8.607 2.676 ( 0.000 -0.845 0.000) 0.845 2.686 ( 0.000 -1.504 0.000) 1.504 3.007 ( 0.000 3.193 0.000) 3.193 3.088 ( 0.000 -4.046 0.000) 4.046 3.395 ( 0.000 1.496 0.000) 1.496 3.423 ( 0.000 -1.090 0.000) 1.090 3.554 ( 0.000 1.547 0.000) 1.547 3.577 ( 0.000 -0.656 0.000) 0.656 3.677 ( 0.000 1.194 0.000) 1.194 3.694 ( 0.000 -0.566 0.000) 0.566 3.863 ( 0.000 0.578 0.000) 0.578 3.875 ( 0.000 -0.850 0.000) 0.850 4.028 ( 0.000 2.214 0.000) 2.214 4.034 ( 0.000 1.851 0.000) 1.851 4.250 ( 0.000 3.397 0.000) 3.397 4.274 ( 0.000 1.162 0.000) 1.162 4.390 ( 0.000 3.261 0.000) 3.261 4.403 ( 0.000 2.106 0.000) 2.106 4.647 ( 0.000 4.521 0.000) 4.521 4.684 ( 0.000 0.860 0.000) 0.860 7.393 ( 0.000 -1.036 0.000) 1.036 7.435 ( 0.000 -5.152 0.000) 5.152 7.920 ( 0.000 0.989 0.000) 0.989 7.990 ( 0.000 -5.689 0.000) 5.689 8.518 ( 0.000 2.360 0.000) 2.360 8.551 ( 0.000 -0.444 0.000) 0.444 9.031 ( 0.000 5.317 0.000) 5.317 9.116 ( 0.000 -2.510 0.000) 2.510 9.765 ( 0.000 4.481 0.000) 4.481 9.798 ( 0.000 1.880 0.000) 1.880 9.921 ( 0.000 0.207 0.000) 0.207 9.988 ( 0.000 -6.439 0.000) 6.439 10.902 ( 0.000 3.365 0.000) 3.365 10.919 ( 0.000 2.816 0.000) 2.816 11.001 ( 0.000 -0.903 0.000) 0.903 11.025 ( 0.000 -1.730 0.000) 1.730 17.211 ( 0.000 3.497 0.000) 3.497 17.293 ( 0.000 -4.336 0.000) 4.336 17.735 ( 0.000 -0.779 0.000) 0.779 17.738 ( 0.000 -1.069 0.000) 1.069 18.634 ( 0.000 1.440 0.000) 1.440 18.684 ( 0.000 -3.455 0.000) 3.455 19.299 ( 0.000 1.476 0.000) 1.476 19.363 ( 0.000 -4.752 0.000) 4.752 ======================= Grid point 26 (17/66) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 2.961 4.776 -0.853) 5.684 1.207 ( 0.694 1.632 0.053) 1.774 1.236 ( 2.657 -0.826 -0.627) 2.852 1.257 ( 4.563 -0.801 -0.242) 4.639 1.338 ( 2.792 0.196 0.377) 2.824 1.412 ( 2.676 -3.431 2.250) 4.898 1.562 ( 1.830 2.243 0.797) 3.003 1.595 ( 2.409 -0.534 -0.427) 2.505 1.784 ( -0.966 3.009 0.101) 3.162 1.793 ( -0.624 2.215 -1.674) 2.846 1.820 ( -0.778 7.026 0.339) 7.077 1.883 ( -5.607 11.163 -0.893) 12.524 1.913 ( -1.357 2.828 -0.252) 3.147 1.930 ( -1.672 2.333 -0.526) 2.918 1.986 ( -0.509 5.217 0.777) 5.299 2.005 ( -3.750 5.500 -0.511) 6.676 2.062 ( -3.359 -3.673 0.054) 4.978 2.119 ( -6.603 -5.789 -0.911) 8.829 2.144 ( -3.941 -4.411 1.616) 6.132 2.161 ( -3.539 -4.912 -0.940) 6.126 2.213 ( -0.264 3.296 0.454) 3.337 2.239 ( 0.138 2.702 1.335) 3.017 2.313 ( -1.259 2.422 -0.150) 2.734 2.350 ( 0.724 -0.670 -0.695) 1.206 2.381 ( 2.333 2.684 -1.038) 3.704 2.395 ( 4.266 4.341 0.582) 6.114 2.453 ( 3.824 -2.413 -0.063) 4.522 2.532 ( 3.463 -7.217 1.042) 8.072 2.697 ( 2.382 -0.635 -0.270) 2.480 2.723 ( 3.307 -2.645 0.307) 4.245 3.020 ( 1.205 3.136 0.067) 3.360 3.104 ( 1.524 -4.470 -0.038) 4.723 3.388 ( -0.648 1.823 -0.462) 1.989 3.425 ( -0.006 -1.727 0.334) 1.759 3.550 ( -0.351 1.621 -0.305) 1.686 3.571 ( -0.507 -0.509 -0.355) 0.801 3.682 ( 0.586 0.945 0.178) 1.126 3.694 ( 0.109 -0.329 -0.436) 0.557 3.857 ( -0.637 0.532 0.056) 0.832 3.866 ( -0.907 -0.600 0.040) 1.089 4.017 ( -0.908 2.210 0.369) 2.417 4.023 ( -0.964 1.812 0.688) 2.165 4.231 ( -1.808 3.613 0.058) 4.040 4.259 ( -1.682 0.970 0.027) 1.942 4.384 ( -0.553 3.332 -0.189) 3.383 4.396 ( -0.514 2.306 -0.181) 2.370 4.641 ( -0.506 4.592 -0.013) 4.619 4.680 ( -0.347 0.748 0.001) 0.825 7.408 ( 1.482 -0.233 0.782) 1.692 7.463 ( 2.607 -5.538 1.899) 6.409 7.906 ( -1.200 1.049 -2.869) 3.282 7.971 ( -1.679 -5.161 -3.748) 6.596 8.552 ( 3.153 2.013 3.894) 5.400 8.584 ( 3.091 -0.711 4.017) 5.118 9.006 ( -2.329 5.608 -2.822) 6.696 9.095 ( -1.937 -2.586 -2.410) 4.031 9.794 ( 2.829 4.011 1.283) 5.073 9.824 ( 2.408 2.061 2.152) 3.831 9.922 ( 0.139 -0.499 -1.169) 1.279 9.980 ( -0.878 -5.825 -1.061) 5.985 10.896 ( -0.612 3.165 0.035) 3.224 10.915 ( -0.275 2.536 -0.405) 2.583 10.983 ( -1.777 0.233 0.869) 1.992 11.021 ( -0.425 -1.896 -0.458) 1.997 17.211 ( -0.028 3.449 -0.003) 3.449 17.291 ( -0.170 -4.244 0.007) 4.248 17.735 ( 0.057 -0.748 -0.019) 0.750 17.739 ( 0.050 -1.031 0.013) 1.032 18.635 ( 0.128 1.528 -0.003) 1.533 18.689 ( 0.397 -3.663 -0.007) 3.684 19.297 ( -0.177 1.392 0.038) 1.404 19.361 ( -0.181 -4.818 -0.026) 4.822 ======================= Grid point 27 (18/66) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.796 5.770 -0.073) 5.825 1.222 ( 0.592 4.916 -0.046) 4.952 1.292 ( 2.614 -1.758 -1.478) 3.479 1.323 ( 0.120 -2.828 0.237) 2.841 1.399 ( 7.456 8.265 0.639) 11.149 1.536 ( 6.766 -2.301 1.103) 7.231 1.577 ( -1.811 3.177 1.927) 4.134 1.630 ( 0.382 -1.309 0.808) 1.585 1.719 ( -2.549 7.448 -2.992) 8.421 1.760 ( -2.471 5.394 0.521) 5.956 1.790 ( -2.600 4.263 -1.001) 5.092 1.841 ( 0.017 3.981 -1.089) 4.127 1.861 ( -3.447 1.249 1.752) 4.064 1.885 ( -1.900 2.843 -1.569) 3.762 1.932 ( -2.224 0.338 -0.542) 2.314 1.991 ( 0.626 0.332 0.471) 0.851 2.014 ( -1.933 -5.616 0.310) 5.947 2.037 ( -1.694 -3.392 0.438) 3.817 2.090 ( -1.637 -5.707 1.171) 6.052 2.109 ( -1.715 -6.083 -0.898) 6.383 2.219 ( 0.642 5.073 -0.493) 5.138 2.251 ( 0.635 2.385 0.365) 2.494 2.275 ( -1.849 3.010 0.551) 3.575 2.340 ( -0.711 -2.493 -0.297) 2.609 2.422 ( 1.530 4.625 -0.451) 4.892 2.459 ( 1.857 4.519 0.043) 4.886 2.514 ( 1.971 1.066 0.293) 2.260 2.575 ( 1.085 -5.918 -0.059) 6.017 2.744 ( 1.952 -0.815 0.263) 2.132 2.777 ( 1.921 -3.547 0.214) 4.040 3.039 ( 0.636 3.096 -0.046) 3.161 3.131 ( 0.998 -5.349 0.040) 5.441 3.376 ( -0.419 1.993 -0.282) 2.056 3.421 ( -0.334 -2.351 -0.027) 2.374 3.545 ( -0.108 1.617 -0.145) 1.627 3.563 ( -0.272 -0.251 -0.191) 0.416 3.694 ( 0.503 0.496 0.158) 0.724 3.698 ( 0.245 0.181 -0.231) 0.383 3.844 ( -0.530 0.376 -0.074) 0.654 3.848 ( -0.844 -0.074 0.037) 0.848 4.006 ( -0.146 2.108 0.154) 2.118 4.009 ( -0.411 1.895 0.668) 2.051 4.201 ( -0.881 3.254 0.038) 3.372 4.219 ( -2.035 1.598 -0.105) 2.589 4.375 ( -0.279 3.409 -0.080) 3.422 4.389 ( -0.261 2.389 -0.123) 2.406 4.633 ( -0.260 4.671 0.001) 4.678 4.674 ( -0.192 0.595 -0.002) 0.625 7.435 ( 1.043 0.968 0.612) 1.550 7.509 ( 1.680 -6.051 1.278) 6.408 7.886 ( -0.655 0.932 -1.651) 2.006 7.941 ( -1.103 -4.225 -2.392) 4.979 8.607 ( 1.888 1.485 2.517) 3.480 8.640 ( 2.091 -1.420 2.670) 3.676 8.962 ( -1.697 6.543 -2.115) 7.082 9.062 ( -1.135 -2.846 -1.574) 3.445 9.845 ( 1.737 3.544 0.534) 3.983 9.868 ( 2.060 2.553 2.349) 4.035 9.922 ( -0.288 -2.435 -1.224) 2.740 9.960 ( -0.802 -4.528 -1.033) 4.713 10.885 ( -0.399 2.855 0.021) 2.883 10.915 ( 0.422 0.925 -0.624) 1.193 10.948 ( -1.703 3.078 0.835) 3.616 11.013 ( -0.303 -1.999 -0.210) 2.032 17.210 ( -0.017 3.371 -0.002) 3.371 17.289 ( -0.105 -4.097 0.005) 4.098 17.736 ( 0.039 -0.707 -0.013) 0.708 17.740 ( 0.028 -0.958 0.009) 0.958 18.637 ( 0.084 1.655 -0.002) 1.657 18.695 ( 0.239 -3.982 -0.004) 3.989 19.294 ( -0.111 1.259 0.023) 1.264 19.358 ( -0.112 -4.926 -0.016) 4.928 ======================= Grid point 55 (19/66) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( -1.438 0.000 11.740) 11.828 0.251 ( 2.392 0.000 13.491) 13.701 0.543 ( 3.197 0.000 29.113) 29.288 0.644 ( 1.088 0.000 -10.253) 10.311 0.650 ( -2.417 0.000 -5.557) 6.060 0.966 ( 0.870 0.000 3.136) 3.254 0.987 ( -0.970 0.000 6.617) 6.688 1.062 ( -2.285 0.000 1.839) 2.933 1.246 ( 4.044 0.000 -3.661) 5.455 1.271 ( 1.018 0.000 -2.238) 2.459 1.430 ( -2.033 0.000 -6.439) 6.752 1.474 ( -0.048 0.000 0.593) 0.595 1.561 ( 2.858 0.000 -13.846) 14.138 1.561 ( -3.345 0.000 0.213) 3.351 1.608 ( 5.807 0.000 -0.924) 5.880 1.637 ( -2.760 0.000 0.351) 2.782 1.699 ( -1.760 0.000 -1.384) 2.239 1.734 ( -0.847 0.000 -0.823) 1.181 1.811 ( -0.711 0.000 -0.301) 0.772 1.882 ( 0.543 0.000 0.350) 0.646 1.948 ( -1.218 0.000 4.842) 4.992 1.991 ( 3.438 0.000 2.392) 4.188 2.003 ( 0.007 0.000 -0.011) 0.013 2.085 ( -0.329 0.000 0.574) 0.662 2.264 ( -4.973 0.000 -3.059) 5.838 2.349 ( -2.148 0.000 1.088) 2.407 2.374 ( 2.400 0.000 0.828) 2.539 2.418 ( -2.467 0.000 -0.888) 2.622 2.477 ( 0.002 0.000 0.001) 0.002 2.505 ( -1.277 0.000 -2.538) 2.841 2.829 ( -0.229 0.000 0.641) 0.681 2.947 ( 4.840 0.000 5.495) 7.323 3.218 ( -2.000 0.000 -0.190) 2.009 3.338 ( 2.841 0.000 5.055) 5.799 3.562 ( -0.053 0.000 -0.069) 0.087 3.587 ( 0.073 0.000 0.100) 0.124 3.641 ( -0.605 0.000 -1.715) 1.819 3.647 ( -0.022 0.000 -0.034) 0.040 3.703 ( -6.424 0.000 -10.464) 12.279 3.791 ( 0.001 0.000 0.003) 0.003 3.857 ( -4.711 0.000 1.445) 4.927 3.938 ( 3.027 0.000 1.083) 3.215 3.988 ( 2.125 0.000 -1.498) 2.600 4.071 ( 0.170 0.000 0.212) 0.272 4.158 ( 2.716 0.000 3.386) 4.341 4.353 ( -5.054 0.000 3.145) 5.953 4.675 ( -0.409 0.000 0.196) 0.454 4.787 ( 14.221 0.000 -2.167) 14.385 7.787 ( 0.486 0.000 0.692) 0.846 7.832 ( -1.259 0.000 -1.724) 2.134 7.902 ( 1.394 0.000 1.824) 2.296 7.939 ( 2.839 0.000 7.941) 8.434 7.954 ( -0.623 0.000 -0.794) 1.009 8.448 ( -8.322 0.000 -14.629) 16.830 9.015 ( 6.517 0.000 9.066) 11.165 9.329 ( -0.036 0.000 -0.034) 0.050 9.359 ( 0.093 0.000 0.083) 0.124 9.397 ( -0.056 0.000 -0.048) 0.074 9.700 ( 0.001 0.000 0.000) 0.001 9.731 ( -1.070 0.000 -1.852) 2.139 10.355 ( 0.514 0.000 -0.903) 1.039 10.711 ( -0.301 0.000 -1.271) 1.306 10.862 ( -15.117 0.000 3.976) 15.631 11.115 ( 22.667 0.000 -1.884) 22.745 17.108 ( 0.007 0.000 -0.501) 0.501 17.657 ( 0.341 0.000 1.948) 1.978 18.007 ( 1.388 0.000 -2.340) 2.721 18.125 ( -0.171 0.000 0.804) 0.822 18.740 ( -0.172 0.000 -0.201) 0.264 19.290 ( -15.253 0.000 1.904) 15.371 19.753 ( 18.325 0.000 -1.896) 18.423 20.055 ( -0.376 0.000 0.244) 0.448 ======================= Grid point 56 (20/66) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 14.255 0.000 5.714) 15.358 0.426 ( 10.733 0.000 11.542) 15.761 0.719 ( 6.966 0.000 -8.417) 10.925 0.719 ( 10.757 0.000 -1.344) 10.841 0.787 ( 17.048 0.000 13.288) 21.615 0.994 ( 0.964 0.000 5.657) 5.739 0.995 ( 2.030 0.000 3.694) 4.215 1.045 ( -1.068 0.000 0.340) 1.121 1.277 ( -3.329 0.000 -3.444) 4.790 1.318 ( -8.729 0.000 2.809) 9.169 1.323 ( 5.435 0.000 -3.061) 6.238 1.400 ( 1.121 0.000 -4.646) 4.779 1.529 ( -3.531 0.000 -0.481) 3.563 1.556 ( -4.387 0.000 -1.160) 4.538 1.573 ( -3.009 0.000 -9.924) 10.371 1.691 ( 1.769 0.000 -4.584) 4.913 1.726 ( 3.933 0.000 1.609) 4.249 1.753 ( 2.431 0.000 -0.638) 2.513 1.808 ( 0.234 0.000 -0.826) 0.858 1.869 ( 0.356 0.000 0.141) 0.383 1.872 ( -4.952 0.000 4.881) 6.953 1.971 ( -2.611 0.000 5.250) 5.863 2.053 ( 3.667 0.000 -0.023) 3.667 2.060 ( -5.278 0.000 0.448) 5.297 2.111 ( -11.901 0.000 -0.658) 11.919 2.282 ( -1.281 0.000 -0.091) 1.284 2.389 ( 0.515 0.000 -1.233) 1.337 2.449 ( -3.251 0.000 -2.751) 4.258 2.461 ( 2.400 0.000 -1.530) 2.846 2.483 ( 0.496 0.000 -0.002) 0.496 2.797 ( -3.006 0.000 0.876) 3.131 2.992 ( -1.066 0.000 1.015) 1.472 3.223 ( 2.333 0.000 3.012) 3.810 3.419 ( 4.992 0.000 6.339) 8.069 3.554 ( -7.024 0.000 -9.330) 11.679 3.563 ( 0.143 0.000 -0.022) 0.144 3.589 ( 0.086 0.000 0.035) 0.093 3.633 ( 0.167 0.000 -0.727) 0.746 3.646 ( -0.002 0.000 -0.015) 0.015 3.793 ( 0.213 0.000 0.002) 0.213 3.807 ( -0.359 0.000 1.234) 1.285 3.973 ( 1.624 0.000 -0.834) 1.826 4.068 ( -0.199 0.000 -0.661) 0.690 4.088 ( 4.622 0.000 -2.445) 5.229 4.202 ( 1.344 0.000 1.064) 1.714 4.368 ( 5.444 0.000 6.971) 8.844 4.641 ( -1.339 0.000 -2.587) 2.913 4.919 ( -0.805 0.000 -4.618) 4.687 7.794 ( 0.184 0.000 0.932) 0.950 7.808 ( -1.094 0.000 -1.161) 1.595 7.920 ( 0.383 0.000 1.124) 1.187 7.935 ( -1.066 0.000 -0.894) 1.391 8.020 ( 5.639 0.000 8.897) 10.533 8.287 ( -8.342 0.000 -10.291) 13.247 9.165 ( 5.554 0.000 -2.806) 6.223 9.330 ( 0.191 0.000 -0.000) 0.191 9.365 ( 0.416 0.000 -0.006) 0.416 9.398 ( 0.173 0.000 0.008) 0.173 9.662 ( -3.899 0.000 0.487) 3.929 9.700 ( 0.017 0.000 -0.002) 0.017 10.205 ( -14.650 0.000 6.183) 15.901 10.652 ( -3.384 0.000 11.524) 12.010 10.709 ( -0.518 0.000 -0.845) 0.991 11.121 ( -8.138 0.000 -0.710) 8.169 17.107 ( -0.022 0.000 -0.568) 0.568 17.677 ( 1.269 0.000 2.460) 2.768 18.029 ( -0.081 0.000 -1.657) 1.659 18.125 ( -0.026 0.000 0.961) 0.961 18.732 ( 0.069 0.000 -0.780) 0.783 19.304 ( 9.071 0.000 2.155) 9.323 19.871 ( -2.428 0.000 -9.670) 9.970 20.129 ( 3.971 0.000 -1.440) 4.224 ======================= Grid point 57 (21/66) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 8.647 0.000 8.117) 11.859 0.644 ( 13.054 0.000 1.455) 13.135 0.826 ( -7.630 0.000 7.393) 10.624 0.845 ( 3.867 0.000 -2.145) 4.422 0.953 ( 11.194 0.000 -8.254) 13.908 1.003 ( -0.293 0.000 0.508) 0.586 1.067 ( -9.831 0.000 0.089) 9.831 1.070 ( 1.685 0.000 -3.121) 3.547 1.241 ( 21.980 0.000 9.620) 23.993 1.309 ( 0.717 0.000 -0.456) 0.850 1.323 ( -4.386 0.000 -2.583) 5.090 1.416 ( -12.095 0.000 -4.826) 13.023 1.420 ( -6.218 0.000 3.805) 7.290 1.521 ( 0.345 0.000 -4.818) 4.830 1.541 ( 6.745 0.000 2.824) 7.312 1.725 ( -3.848 0.000 0.835) 3.938 1.730 ( -1.353 0.000 2.962) 3.256 1.758 ( 1.113 0.000 -2.203) 2.469 1.827 ( -3.228 0.000 -0.051) 3.229 1.843 ( 2.289 0.000 -1.036) 2.512 1.869 ( -5.268 0.000 1.943) 5.615 1.886 ( 0.337 0.000 -0.227) 0.406 1.921 ( -0.752 0.000 -3.990) 4.060 2.050 ( 3.518 0.000 2.042) 4.068 2.104 ( 1.541 0.000 0.006) 1.541 2.271 ( -1.908 0.000 0.830) 2.081 2.297 ( -5.644 0.000 -4.225) 7.050 2.440 ( -0.466 0.000 -4.167) 4.193 2.491 ( 0.293 0.000 -0.005) 0.293 2.495 ( 0.948 0.000 1.508) 1.781 2.741 ( -2.266 0.000 -0.568) 2.336 2.941 ( -3.138 0.000 -2.947) 4.305 3.284 ( 3.332 0.000 5.901) 6.777 3.432 ( -4.053 0.000 -5.049) 6.474 3.537 ( 5.348 0.000 4.655) 7.090 3.566 ( 0.148 0.000 0.058) 0.159 3.590 ( -0.027 0.000 -0.074) 0.079 3.645 ( 0.728 0.000 -0.171) 0.748 3.647 ( 0.022 0.000 0.019) 0.029 3.797 ( 0.131 0.000 -0.000) 0.131 3.819 ( 1.342 0.000 0.832) 1.579 3.994 ( 0.445 0.000 -2.117) 2.163 4.068 ( 0.093 0.000 -0.759) 0.764 4.129 ( 0.309 0.000 -1.974) 1.998 4.199 ( -1.536 0.000 -1.254) 1.982 4.473 ( 3.642 0.000 5.800) 6.848 4.634 ( 0.551 0.000 -3.529) 3.572 4.860 ( -3.672 0.000 0.354) 3.690 7.782 ( -0.876 0.000 -0.699) 1.120 7.811 ( 0.898 0.000 1.292) 1.573 7.902 ( -1.518 0.000 -1.606) 2.209 7.936 ( 0.517 0.000 1.014) 1.138 8.060 ( -4.954 0.000 -4.420) 6.640 8.248 ( 8.165 0.000 9.505) 12.530 9.115 ( -8.952 0.000 -17.238) 19.424 9.334 ( 0.146 0.000 0.042) 0.152 9.371 ( 0.160 0.000 -0.151) 0.220 9.402 ( 0.174 0.000 0.112) 0.207 9.695 ( 6.881 0.000 10.653) 12.682 9.700 ( 0.007 0.000 -0.004) 0.008 9.995 ( -7.919 0.000 6.277) 10.105 10.584 ( -4.447 0.000 -0.315) 4.458 10.739 ( 2.146 0.000 3.644) 4.229 11.017 ( -2.682 0.000 -1.158) 2.921 17.106 ( -0.031 0.000 -0.699) 0.699 17.697 ( 0.606 0.000 2.466) 2.539 18.021 ( -0.286 0.000 0.141) 0.319 18.125 ( -0.024 0.000 1.245) 1.245 18.735 ( 0.079 0.000 -0.616) 0.621 19.456 ( 5.921 0.000 -0.518) 5.943 19.806 ( -3.066 0.000 -6.069) 6.800 20.156 ( 0.010 0.000 0.485) 0.485 ======================= Grid point 58 (22/66) ======================= q-point: (-0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -10.893 0.000 7.186) 13.049 0.693 ( -15.336 0.000 3.892) 15.822 0.763 ( -1.466 0.000 -4.199) 4.447 0.787 ( 6.174 0.000 5.009) 7.950 1.004 ( -9.950 0.000 -0.355) 9.957 1.059 ( 5.858 0.000 -0.612) 5.890 1.064 ( 4.638 0.000 0.777) 4.703 1.073 ( -15.530 0.000 -0.835) 15.553 1.171 ( 5.961 0.000 -6.122) 8.544 1.259 ( -2.462 0.000 2.341) 3.398 1.308 ( 1.580 0.000 -0.764) 1.755 1.369 ( 0.201 0.000 2.464) 2.473 1.426 ( -13.380 0.000 -0.045) 13.380 1.563 ( 4.074 0.000 -3.498) 5.370 1.629 ( 17.731 0.000 5.934) 18.698 1.677 ( -6.090 0.000 -3.571) 7.060 1.722 ( 0.334 0.000 3.276) 3.293 1.746 ( 0.454 0.000 -2.598) 2.637 1.797 ( 2.424 0.000 1.289) 2.745 1.856 ( -1.375 0.000 -1.322) 1.907 1.872 ( -1.188 0.000 0.119) 1.194 1.921 ( 7.833 0.000 0.067) 7.834 2.009 ( 2.900 0.000 -1.576) 3.301 2.083 ( -1.445 0.000 1.315) 1.953 2.104 ( -1.512 0.000 0.006) 1.512 2.248 ( 3.947 0.000 1.633) 4.272 2.287 ( 5.205 0.000 -5.098) 7.286 2.424 ( -0.885 0.000 -3.895) 3.995 2.491 ( -0.295 0.000 -0.005) 0.295 2.491 ( -1.371 0.000 0.984) 1.687 2.733 ( 1.476 0.000 -1.074) 1.826 2.896 ( -1.599 0.000 -1.825) 2.426 3.327 ( 0.688 0.000 5.626) 5.668 3.364 ( -3.154 0.000 -1.531) 3.506 3.567 ( -0.053 0.000 0.065) 0.083 3.588 ( -0.102 0.000 -0.081) 0.130 3.633 ( 4.397 0.000 0.570) 4.434 3.647 ( 0.014 0.000 0.018) 0.023 3.649 ( -0.275 0.000 -1.201) 1.232 3.797 ( -0.132 0.000 -0.000) 0.132 3.860 ( 3.284 0.000 3.157) 4.555 3.983 ( -1.689 0.000 -3.051) 3.488 4.062 ( -0.801 0.000 -0.571) 0.984 4.110 ( -2.159 0.000 -1.621) 2.700 4.156 ( -2.632 0.000 -1.802) 3.190 4.477 ( -2.749 0.000 4.739) 5.478 4.637 ( -0.726 0.000 -3.351) 3.429 4.815 ( -1.602 0.000 1.453) 2.162 7.773 ( -0.060 0.000 -0.328) 0.333 7.834 ( 1.548 0.000 1.615) 2.237 7.877 ( -1.136 0.000 -1.784) 2.115 7.947 ( 0.628 0.000 0.499) 0.802 7.957 ( -4.470 0.000 -1.275) 4.649 8.466 ( 12.406 0.000 10.801) 16.449 8.935 ( -7.687 0.000 -18.339) 19.884 9.334 ( -0.098 0.000 0.045) 0.108 9.369 ( -0.305 0.000 -0.145) 0.338 9.403 ( -0.077 0.000 0.103) 0.129 9.700 ( -0.009 0.000 -0.004) 0.010 9.791 ( -1.413 0.000 3.671) 3.933 9.981 ( 9.789 0.000 10.984) 14.713 10.510 ( -3.134 0.000 -0.085) 3.135 10.756 ( -0.317 0.000 2.746) 2.764 11.015 ( 1.608 0.000 -1.096) 1.946 17.106 ( 0.054 0.000 -0.691) 0.693 17.697 ( -0.694 0.000 2.330) 2.431 18.022 ( 0.203 0.000 0.121) 0.236 18.125 ( 0.031 0.000 1.456) 1.457 18.731 ( -0.373 0.000 -0.563) 0.675 19.498 ( -0.466 0.000 -0.234) 0.521 19.766 ( -1.860 0.000 -6.808) 7.058 20.143 ( -1.491 0.000 0.913) 1.748 ======================= Grid point 59 (23/66) ======================= q-point: (-0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -12.251 0.000 9.547) 15.532 0.406 ( -15.325 0.000 6.588) 16.682 0.668 ( -16.571 0.000 16.454) 23.352 0.684 ( -4.455 0.000 -8.587) 9.674 0.808 ( -11.879 0.000 -4.853) 12.832 0.929 ( 2.995 0.000 6.282) 6.960 1.028 ( -3.440 0.000 5.467) 6.459 1.183 ( -9.128 0.000 -2.770) 9.539 1.192 ( -0.752 0.000 -0.478) 0.891 1.223 ( 5.959 0.000 -2.165) 6.340 1.373 ( 7.668 0.000 -1.160) 7.756 1.389 ( 4.863 0.000 2.480) 5.459 1.436 ( 8.374 0.000 -2.255) 8.672 1.577 ( -4.064 0.000 -12.856) 13.483 1.635 ( 2.762 0.000 -1.986) 3.401 1.700 ( -4.681 0.000 2.499) 5.307 1.724 ( -0.617 0.000 -1.859) 1.959 1.786 ( -3.389 0.000 -0.293) 3.402 1.832 ( -0.152 0.000 -1.368) 1.376 1.849 ( -0.386 0.000 0.851) 0.935 1.887 ( 6.349 0.000 4.326) 7.683 1.979 ( -0.637 0.000 4.247) 4.294 2.021 ( 3.729 0.000 1.139) 3.899 2.053 ( -3.710 0.000 -0.023) 3.710 2.189 ( 11.221 0.000 -1.877) 11.377 2.340 ( 1.971 0.000 -0.796) 2.125 2.390 ( -1.093 0.000 1.317) 1.712 2.433 ( 3.880 0.000 -2.381) 4.552 2.469 ( 2.179 0.000 -5.471) 5.889 2.483 ( -0.495 0.000 -0.002) 0.495 2.790 ( 4.141 0.000 1.106) 4.286 2.884 ( 0.761 0.000 1.171) 1.396 3.296 ( -4.709 0.000 1.067) 4.828 3.322 ( -0.762 0.000 2.209) 2.336 3.564 ( -0.185 0.000 -0.026) 0.186 3.587 ( -0.031 0.000 0.039) 0.050 3.641 ( -0.039 0.000 -1.822) 1.822 3.647 ( -0.012 0.000 -0.014) 0.019 3.704 ( 3.839 0.000 -1.351) 4.070 3.793 ( -0.213 0.000 0.002) 0.213 3.915 ( -1.685 0.000 -5.571) 5.821 3.933 ( -0.554 0.000 1.106) 1.237 4.032 ( -3.245 0.000 -0.976) 3.388 4.067 ( -0.944 0.000 1.188) 1.518 4.127 ( 0.017 0.000 1.495) 1.495 4.430 ( -1.416 0.000 7.417) 7.551 4.600 ( -1.996 0.000 -4.939) 5.327 4.772 ( -3.550 0.000 1.879) 4.016 7.777 ( 0.468 0.000 0.178) 0.500 7.852 ( -0.648 0.000 -1.479) 1.615 7.872 ( 1.487 0.000 1.455) 2.080 7.913 ( -0.457 0.000 4.113) 4.139 7.957 ( 0.285 0.000 -0.154) 0.324 8.576 ( -2.878 0.000 -9.135) 9.578 8.912 ( 5.698 0.000 0.208) 5.702 9.331 ( -0.205 0.000 -0.000) 0.205 9.362 ( -0.360 0.000 -0.006) 0.360 9.400 ( -0.216 0.000 0.008) 0.216 9.700 ( -0.016 0.000 -0.002) 0.016 9.736 ( -1.985 0.000 1.372) 2.413 10.251 ( 13.708 0.000 4.411) 14.400 10.537 ( 11.993 0.000 14.087) 18.500 10.751 ( 0.789 0.000 2.732) 2.843 11.023 ( -2.364 0.000 -0.571) 2.432 17.107 ( 0.051 0.000 -0.528) 0.531 17.675 ( -1.648 0.000 2.099) 2.669 18.017 ( -0.907 0.000 -1.211) 1.513 18.127 ( 0.061 0.000 1.255) 1.256 18.730 ( 0.438 0.000 -0.514) 0.675 19.510 ( 4.045 0.000 3.434) 5.306 19.657 ( -12.421 0.000 -12.527) 17.641 20.100 ( -3.075 0.000 0.920) 3.210 ======================= Grid point 60 (24/66) ======================= q-point: ( 0.00 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -5.312 11.687 9.814) 16.159 0.455 ( 4.072 12.634 10.401) 16.863 0.720 ( 1.035 9.117 -2.095) 9.412 0.796 ( -1.915 15.643 -3.170) 16.076 0.841 ( 1.786 18.765 5.037) 19.511 0.941 ( 2.501 0.747 2.770) 3.806 1.096 ( -1.612 5.426 2.041) 6.017 1.149 ( -3.294 9.942 5.867) 12.004 1.243 ( 4.583 3.402 -4.068) 7.008 1.398 ( -0.370 3.372 -1.386) 3.665 1.415 ( 1.960 4.872 -1.210) 5.389 1.502 ( 2.247 0.992 -0.742) 2.566 1.550 ( -2.784 1.184 -6.933) 7.564 1.574 ( -2.346 1.090 -8.878) 9.247 1.649 ( 1.737 2.530 -1.855) 3.586 1.698 ( -0.892 -0.722 -1.676) 2.031 1.742 ( -1.180 5.797 0.810) 5.971 1.793 ( -2.047 6.203 -0.716) 6.572 1.871 ( 1.035 3.262 0.988) 3.562 1.929 ( -2.041 1.819 2.616) 3.784 1.972 ( -0.056 3.024 2.748) 4.087 2.005 ( 2.328 5.733 1.379) 6.339 2.032 ( 0.537 2.282 0.372) 2.373 2.103 ( 1.232 3.967 1.494) 4.414 2.252 ( -0.346 0.811 -4.319) 4.409 2.350 ( -0.688 -1.391 -0.917) 1.802 2.367 ( -2.285 0.259 -0.555) 2.366 2.425 ( 1.641 5.506 0.608) 5.777 2.478 ( -0.731 -0.528 -0.843) 1.235 2.647 ( -0.214 12.122 -0.275) 12.127 2.796 ( 0.057 -3.040 1.659) 3.463 2.929 ( 2.778 -1.186 3.713) 4.787 3.208 ( -0.808 -0.618 0.209) 1.039 3.317 ( 2.140 -1.413 4.297) 5.004 3.565 ( -1.534 -1.076 -4.572) 4.941 3.626 ( 0.096 2.902 0.107) 2.906 3.635 ( -1.701 -1.371 -2.647) 3.432 3.689 ( -1.544 1.645 -2.661) 3.489 3.718 ( -0.635 2.075 -0.336) 2.196 3.781 ( -1.484 0.525 -4.035) 4.331 3.917 ( -0.279 0.161 -1.359) 1.396 3.930 ( -1.449 0.516 0.964) 1.815 3.993 ( 2.750 1.204 -2.775) 4.088 4.067 ( 0.745 -0.577 1.055) 1.415 4.126 ( 1.404 -2.359 1.751) 3.256 4.332 ( -4.045 -1.929 3.442) 5.650 4.519 ( 8.416 -10.027 8.656) 15.694 4.655 ( -1.722 -3.760 1.767) 4.497 7.772 ( 0.017 -2.313 1.501) 2.758 7.874 ( -2.067 3.710 -1.948) 4.673 7.990 ( -0.721 6.406 -0.711) 6.485 8.010 ( 4.277 4.035 6.734) 8.940 8.082 ( 2.934 8.853 1.831) 9.504 8.467 ( -8.512 2.507 -13.635) 16.268 8.980 ( 7.422 -2.338 7.804) 11.021 9.287 ( 0.118 -15.172 0.359) 15.177 9.424 ( -0.616 4.162 -0.127) 4.209 9.449 ( -0.196 3.555 0.734) 3.635 9.711 ( -4.531 11.304 -13.444) 18.139 10.060 ( -2.667 15.792 -5.317) 16.875 10.360 ( 3.222 0.643 -0.369) 3.306 10.693 ( -0.221 -1.440 -1.281) 1.940 10.911 ( -10.034 2.506 3.613) 10.955 11.088 ( 13.759 -1.165 -2.214) 13.985 17.105 ( -0.007 -0.194 -0.439) 0.481 17.633 ( 0.428 -2.245 1.649) 2.819 17.973 ( -0.074 -2.747 -1.856) 3.316 18.082 ( -0.004 -3.934 0.822) 4.019 18.722 ( -0.092 -1.549 -0.233) 1.569 19.194 ( -5.794 -6.864 3.282) 9.563 19.588 ( 7.935 -7.938 5.302) 12.414 19.993 ( -1.125 -5.371 -0.215) 5.491 ======================= Grid point 61 (25/66) ======================= q-point: ( 0.20 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 5.284 8.772 8.370) 13.226 0.554 ( 6.616 6.340 14.587) 17.226 0.725 ( 2.588 4.636 -4.686) 7.081 0.907 ( 6.095 8.189 -6.847) 12.292 0.958 ( 6.715 14.053 2.462) 15.768 0.984 ( 1.756 2.400 1.665) 3.408 1.082 ( -0.354 5.683 2.458) 6.202 1.180 ( 8.213 13.324 6.872) 17.094 1.299 ( -9.391 0.117 -1.793) 9.561 1.340 ( -1.216 2.455 -3.907) 4.772 1.381 ( 1.562 5.178 1.381) 5.582 1.423 ( 0.650 4.117 0.168) 4.172 1.551 ( -2.104 1.931 -7.710) 8.222 1.601 ( 0.625 2.338 -5.447) 5.960 1.648 ( -4.479 6.186 1.424) 7.769 1.677 ( 0.710 1.699 -4.402) 4.772 1.724 ( 2.511 0.907 -2.027) 3.353 1.826 ( 3.796 3.576 1.335) 5.383 1.866 ( -2.376 0.594 4.859) 5.441 1.883 ( -0.956 5.459 0.046) 5.543 1.936 ( -1.979 4.093 1.422) 4.764 2.025 ( 1.156 5.389 1.633) 5.748 2.057 ( -2.860 4.480 -0.187) 5.318 2.124 ( -0.087 4.149 1.269) 4.339 2.218 ( -4.530 8.485 -2.264) 9.882 2.288 ( -0.509 2.358 -0.584) 2.482 2.380 ( -0.546 -0.155 -2.277) 2.347 2.413 ( -1.831 -0.902 -0.672) 2.149 2.478 ( 1.841 2.481 -1.126) 3.288 2.670 ( 1.528 11.416 -0.338) 11.523 2.779 ( -1.617 -0.439 0.303) 1.702 2.957 ( -0.375 -2.945 1.254) 3.222 3.219 ( 1.796 -0.249 1.965) 2.674 3.380 ( 4.135 -2.427 5.331) 7.169 3.499 ( -4.784 -2.114 -7.003) 8.741 3.617 ( 0.424 0.243 -0.728) 0.877 3.629 ( 0.189 2.036 -0.034) 2.045 3.655 ( -1.989 2.335 -1.826) 3.570 3.693 ( -1.352 4.332 0.710) 4.593 3.773 ( 0.392 -0.248 -1.779) 1.839 3.855 ( -2.061 2.419 0.450) 3.210 3.965 ( 1.495 -0.500 -0.399) 1.627 4.053 ( 1.506 -2.382 -2.298) 3.636 4.070 ( 1.444 -0.286 -0.494) 1.553 4.157 ( 1.160 -4.024 0.805) 4.265 4.340 ( 3.695 -2.449 6.150) 7.581 4.581 ( -1.084 -6.158 -1.747) 6.492 4.701 ( 4.262 -10.832 3.848) 12.260 7.766 ( -0.551 -3.255 1.410) 3.590 7.852 ( -0.352 3.954 -0.188) 3.974 7.979 ( -0.378 6.426 0.039) 6.437 8.049 ( -0.720 4.458 1.612) 4.795 8.157 ( 5.796 10.284 6.764) 13.606 8.301 ( -8.591 2.947 -11.026) 14.285 9.088 ( 2.675 -4.173 -0.338) 4.968 9.267 ( -2.152 -18.612 0.297) 18.738 9.432 ( 2.580 7.164 1.009) 7.681 9.478 ( 2.376 6.992 1.553) 7.546 9.632 ( -3.135 12.534 -9.981) 16.327 9.996 ( -3.158 12.707 -0.846) 13.120 10.312 ( -9.629 6.405 -2.474) 11.826 10.691 ( -0.212 0.858 4.949) 5.027 10.705 ( -7.942 3.434 4.159) 9.600 11.088 ( -6.973 -2.457 -0.414) 7.405 17.104 ( -0.026 -0.212 -0.480) 0.525 17.647 ( 0.810 -2.716 1.954) 3.442 17.979 ( 0.268 -3.756 -1.082) 3.917 18.081 ( -0.119 -3.969 0.869) 4.065 18.716 ( -0.052 -1.418 -0.565) 1.527 19.237 ( 7.304 -5.902 1.728) 9.548 19.709 ( 2.660 -11.577 -2.368) 12.112 20.017 ( 3.393 -7.079 0.977) 7.910 ======================= Grid point 62 (26/66) ======================= q-point: ( 0.40 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 11.112 1.544 6.411) 12.921 0.699 ( 7.858 1.294 9.965) 12.757 0.790 ( -0.241 0.218 4.705) 4.716 0.883 ( -3.580 -2.018 -5.104) 6.553 0.935 ( -3.975 4.165 -0.632) 5.792 1.046 ( -5.460 3.235 -0.466) 6.364 1.128 ( 5.448 8.282 -2.005) 10.115 1.145 ( 4.391 5.818 -5.784) 9.305 1.302 ( -3.198 2.122 1.847) 4.259 1.345 ( -2.398 2.829 -1.730) 4.093 1.435 ( -4.338 3.933 -3.556) 6.851 1.469 ( 13.129 12.184 3.867) 18.325 1.549 ( 1.078 7.898 3.239) 8.604 1.573 ( -2.502 6.715 -1.646) 7.353 1.592 ( 3.131 4.549 -2.553) 6.084 1.714 ( 1.718 -0.585 -3.418) 3.870 1.748 ( -1.515 1.622 0.744) 2.341 1.831 ( -2.218 5.735 0.717) 6.191 1.839 ( -2.292 0.372 2.939) 3.746 1.873 ( -2.535 4.729 3.491) 6.401 1.916 ( 0.630 3.592 -2.532) 4.440 2.007 ( -3.155 7.361 -1.682) 8.183 2.019 ( 2.509 9.228 -2.683) 9.932 2.097 ( 2.811 6.623 2.744) 7.700 2.210 ( -0.320 7.105 1.323) 7.234 2.258 ( -2.274 2.074 0.856) 3.195 2.309 ( -3.490 2.954 -2.288) 5.113 2.445 ( 1.716 -0.012 -2.523) 3.051 2.486 ( -1.268 1.243 -1.790) 2.521 2.673 ( -0.584 5.898 1.492) 6.112 2.759 ( -0.337 7.659 -3.605) 8.472 2.932 ( -1.669 -0.646 -1.233) 2.173 3.260 ( 2.032 -1.937 3.625) 4.585 3.400 ( -3.293 -2.470 -3.970) 5.719 3.483 ( 4.458 -1.965 4.098) 6.366 3.622 ( -0.988 2.195 -0.675) 2.500 3.630 ( 0.641 1.269 -0.019) 1.422 3.638 ( 0.528 0.642 -0.081) 0.835 3.675 ( -0.778 3.392 -0.024) 3.480 3.797 ( 2.414 -0.951 0.971) 2.771 3.835 ( -0.610 1.736 0.234) 1.855 3.980 ( 0.037 -1.164 -1.940) 2.263 4.052 ( -0.257 -1.704 -0.826) 1.911 4.103 ( 0.786 -1.917 -1.472) 2.541 4.154 ( -1.388 -4.051 -1.125) 4.427 4.413 ( 2.655 -5.034 5.199) 7.708 4.558 ( -1.104 -6.543 -1.989) 6.927 4.740 ( 0.453 -8.261 1.828) 8.473 7.759 ( -0.195 -2.960 1.074) 3.155 7.856 ( 0.748 3.933 1.456) 4.260 7.977 ( 0.122 6.195 0.403) 6.209 8.022 ( -1.636 4.677 -0.551) 4.985 8.138 ( -6.949 6.456 -8.666) 12.847 8.309 ( 8.772 7.020 10.254) 15.211 9.034 ( -7.087 -5.640 -11.759) 14.843 9.252 ( 0.401 -13.740 1.961) 13.885 9.487 ( 0.216 7.690 0.386) 7.702 9.500 ( 0.781 5.450 -1.201) 5.635 9.645 ( 6.200 16.897 0.901) 18.021 9.974 ( 1.281 9.711 2.959) 10.233 10.109 ( -9.819 9.533 1.618) 13.781 10.582 ( -5.600 1.156 0.739) 5.765 10.727 ( 1.814 -0.585 3.262) 3.778 10.987 ( -2.844 -2.459 -1.042) 3.901 17.104 ( -0.019 -0.204 -0.571) 0.607 17.659 ( 0.250 -3.403 1.903) 3.907 17.981 ( 0.173 -3.378 0.164) 3.386 18.078 ( -0.165 -4.157 0.996) 4.277 18.718 ( 0.115 -1.502 -0.530) 1.597 19.359 ( 4.645 -8.354 -0.105) 9.559 19.708 ( -1.404 -8.169 -3.858) 9.143 20.067 ( 1.420 -7.371 1.016) 7.575 ======================= Grid point 63 (27/66) ======================= q-point: (-0.40 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -12.792 0.059 5.097) 13.770 0.662 ( -7.446 1.011 10.559) 12.959 0.774 ( 2.509 0.186 5.474) 6.024 0.875 ( -3.201 6.589 -5.949) 9.437 1.003 ( 7.925 -1.508 3.622) 8.844 1.040 ( 7.012 2.578 -4.645) 8.798 1.126 ( -1.922 5.535 -4.867) 7.617 1.223 ( -7.259 7.256 -0.072) 10.264 1.258 ( -3.515 1.098 0.566) 3.726 1.293 ( 4.628 8.639 -3.234) 10.320 1.354 ( -3.976 7.132 -1.549) 8.311 1.476 ( -4.838 7.389 2.002) 9.056 1.480 ( -4.138 7.820 1.649) 9.000 1.644 ( 0.247 3.934 -4.826) 6.231 1.674 ( 1.272 3.762 2.203) 4.541 1.713 ( 1.874 0.178 -0.212) 1.895 1.747 ( -2.990 3.256 -2.872) 5.272 1.796 ( 7.853 6.522 2.006) 10.403 1.845 ( 3.170 1.301 2.119) 4.029 1.868 ( 0.884 6.035 2.980) 6.788 1.954 ( -1.044 5.014 -2.862) 5.867 1.987 ( 1.911 3.791 0.306) 4.256 2.067 ( -0.361 8.217 -2.924) 8.730 2.116 ( -1.739 5.348 1.853) 5.921 2.207 ( 0.055 5.516 1.555) 5.731 2.262 ( 3.747 2.337 2.556) 5.102 2.288 ( 3.501 3.663 -2.399) 5.606 2.434 ( -1.903 2.298 -6.531) 7.180 2.469 ( -0.487 -1.623 1.377) 2.183 2.674 ( 0.473 7.158 0.738) 7.211 2.753 ( -0.141 6.908 -3.411) 7.706 2.906 ( -1.070 1.408 -0.802) 1.942 3.279 ( -0.382 -3.556 3.587) 5.066 3.339 ( -2.884 -1.820 -1.726) 3.822 3.572 ( 4.300 -0.126 2.901) 5.189 3.611 ( -0.161 1.093 -0.719) 1.318 3.636 ( 0.193 -0.119 -0.709) 0.745 3.656 ( 0.745 1.705 -1.065) 2.143 3.664 ( 0.372 1.544 0.040) 1.589 3.825 ( -0.479 0.839 0.131) 0.975 3.862 ( 4.321 0.906 2.436) 5.043 3.961 ( -2.083 -1.974 -3.074) 4.205 4.043 ( -0.765 -1.664 -0.556) 1.914 4.088 ( -2.457 -2.273 -1.255) 3.575 4.124 ( -1.187 -2.188 -1.352) 2.833 4.419 ( -1.700 -4.903 4.479) 6.855 4.534 ( -2.034 -7.887 -1.021) 8.209 4.736 ( -0.938 -6.135 1.572) 6.402 7.760 ( 0.197 -2.115 1.021) 2.357 7.880 ( 1.758 3.574 2.954) 4.959 7.986 ( 0.900 6.361 0.647) 6.457 7.992 ( -2.145 3.981 -1.663) 4.818 8.035 ( -3.428 8.124 -4.843) 10.060 8.493 ( 10.014 3.331 9.559) 14.239 8.889 ( -6.882 -2.646 -13.434) 15.325 9.264 ( 0.744 -11.606 0.918) 11.666 9.452 ( -1.929 5.407 -1.742) 5.999 9.513 ( -0.580 3.354 3.256) 4.711 9.802 ( 7.968 25.984 -8.348) 28.431 9.974 ( -2.800 6.111 4.786) 8.252 10.073 ( 8.651 7.559 6.047) 12.983 10.503 ( -2.126 0.722 1.353) 2.621 10.735 ( -0.878 -1.386 2.329) 2.849 10.989 ( 2.168 -2.092 -0.918) 3.149 17.104 ( 0.062 -0.185 -0.570) 0.602 17.656 ( -0.657 -3.606 1.829) 4.097 17.988 ( 0.362 -3.037 0.112) 3.061 18.077 ( -0.004 -4.286 1.156) 4.439 18.716 ( -0.270 -1.387 -0.497) 1.498 19.390 ( -0.920 -9.407 -0.058) 9.452 19.667 ( -3.410 -7.691 -3.875) 9.263 20.069 ( -1.126 -6.618 0.965) 6.782 ======================= Grid point 64 (28/66) ======================= q-point: (-0.20 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -2.812 10.340 8.870) 13.910 0.512 ( -7.331 5.668 14.090) 16.864 0.751 ( -3.810 5.847 -7.711) 10.400 0.874 ( 2.340 1.066 -0.429) 2.607 0.943 ( -7.686 9.875 2.157) 12.698 0.971 ( -13.807 19.611 4.346) 24.374 1.138 ( -1.569 7.431 -0.390) 7.605 1.200 ( -1.239 1.954 -3.098) 3.867 1.257 ( -6.954 6.516 4.325) 10.465 1.281 ( 12.003 0.862 -1.660) 12.148 1.349 ( 4.103 2.984 0.197) 5.077 1.427 ( 1.763 4.546 0.838) 4.947 1.545 ( 5.876 6.018 -4.449) 9.515 1.595 ( -2.162 3.652 -9.292) 10.215 1.693 ( -2.556 1.790 -2.055) 3.736 1.715 ( -0.836 0.101 -2.375) 2.520 1.754 ( 2.962 0.830 1.475) 3.412 1.813 ( -4.113 7.746 0.867) 8.813 1.891 ( -1.508 3.159 0.817) 3.595 1.921 ( 3.955 4.378 2.902) 6.575 1.942 ( 0.550 4.240 0.063) 4.276 1.985 ( -1.037 0.536 3.609) 3.793 2.043 ( 0.894 7.237 0.610) 7.318 2.102 ( -1.895 3.687 -0.716) 4.207 2.228 ( 3.480 4.249 -2.426) 6.005 2.348 ( 0.742 0.323 -3.007) 3.114 2.351 ( 3.039 -0.884 0.745) 3.251 2.439 ( 2.033 0.944 -1.708) 2.818 2.449 ( -0.334 2.333 0.393) 2.390 2.672 ( -1.224 11.287 -0.876) 11.387 2.769 ( 2.143 -0.927 0.625) 2.417 2.896 ( 0.251 1.389 0.933) 1.692 3.246 ( -2.846 -2.897 1.401) 4.296 3.304 ( -0.773 -1.212 1.645) 2.185 3.587 ( -1.027 -0.437 -2.365) 2.615 3.622 ( 0.272 2.583 -0.027) 2.597 3.651 ( -0.211 0.376 -1.327) 1.395 3.681 ( 3.448 2.781 1.271) 4.609 3.694 ( 1.862 0.046 -1.992) 2.727 3.818 ( -0.584 -0.056 -1.368) 1.489 3.902 ( -2.566 -1.442 -3.945) 4.922 3.944 ( 3.315 1.719 0.240) 3.742 4.010 ( -3.335 -1.924 -1.471) 4.121 4.052 ( -0.286 -1.360 2.061) 2.486 4.113 ( 0.035 -0.813 0.150) 0.828 4.400 ( 0.516 -2.708 7.659) 8.140 4.462 ( -5.492 -8.417 -0.426) 10.059 4.702 ( -2.706 -4.914 2.146) 6.006 7.766 ( 0.403 -1.754 1.261) 2.198 7.917 ( -0.220 4.560 -0.700) 4.618 7.942 ( 0.286 2.982 2.914) 4.179 8.004 ( -0.739 5.401 -1.386) 5.625 8.023 ( 2.866 9.617 1.163) 10.102 8.590 ( -2.317 1.731 -7.356) 7.904 8.848 ( 4.727 -2.162 2.994) 5.998 9.278 ( 0.685 -11.857 0.211) 11.879 9.429 ( -0.548 4.340 0.273) 4.383 9.484 ( -2.417 0.343 1.078) 2.669 9.800 ( -4.356 14.719 -13.134) 20.202 10.045 ( 5.288 20.257 -3.061) 21.158 10.266 ( 7.776 0.373 -0.123) 7.786 10.615 ( 17.052 6.712 9.928) 20.842 10.728 ( 2.935 -1.489 3.531) 4.827 11.014 ( -0.697 -0.412 -0.458) 0.930 17.105 ( 0.042 -0.181 -0.473) 0.508 17.639 ( -1.002 -2.998 1.837) 3.656 17.986 ( -0.647 -2.802 -1.158) 3.100 18.080 ( 0.191 -4.189 1.151) 4.349 18.715 ( 0.347 -1.347 -0.448) 1.461 19.344 ( -4.914 -12.568 0.766) 13.516 19.564 ( -6.126 -5.097 -0.857) 8.015 20.033 ( -2.595 -6.012 0.635) 6.579 ======================= Grid point 65 (29/66) ======================= q-point: ( 0.00 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -0.804 10.934 10.498) 15.179 0.790 ( -0.626 17.972 3.676) 18.355 0.953 ( 1.185 13.109 -2.462) 13.391 0.977 ( 1.001 6.302 -0.389) 6.393 1.050 ( -0.244 7.674 -2.624) 8.114 1.218 ( -1.872 9.892 -6.036) 11.738 1.260 ( -1.476 7.064 -0.106) 7.218 1.350 ( 2.064 5.189 3.652) 6.673 1.409 ( 1.564 16.323 0.393) 16.402 1.477 ( -3.200 5.926 0.793) 6.781 1.498 ( 3.200 0.443 0.105) 3.233 1.550 ( 4.888 3.826 0.108) 6.209 1.579 ( -6.412 3.557 -0.190) 7.335 1.677 ( 1.401 2.506 -4.289) 5.162 1.687 ( -1.905 5.535 -5.621) 8.116 1.710 ( -1.439 3.369 0.116) 3.665 1.811 ( 3.851 3.010 1.556) 5.129 1.883 ( -0.756 1.368 1.790) 2.377 1.964 ( -2.520 6.162 0.062) 6.658 1.989 ( -0.418 2.256 2.423) 3.337 2.051 ( -2.955 5.179 -0.178) 5.965 2.082 ( 3.185 3.900 -0.598) 5.071 2.119 ( 1.391 3.703 2.402) 4.628 2.295 ( -0.291 4.654 -1.245) 4.827 2.307 ( 0.919 5.642 -2.086) 6.085 2.363 ( 1.444 3.206 -2.642) 4.399 2.420 ( -0.051 7.687 -0.014) 7.688 2.506 ( -0.145 4.518 -0.447) 4.542 2.576 ( 0.167 7.047 0.205) 7.052 2.717 ( -0.753 -3.832 2.338) 4.551 2.902 ( -1.676 0.658 -0.900) 2.013 2.924 ( 0.981 10.580 -0.161) 10.626 3.211 ( -0.034 1.088 0.609) 1.247 3.308 ( 2.140 1.294 3.462) 4.271 3.536 ( -2.780 -1.302 -6.007) 6.745 3.605 ( -0.920 -0.961 -1.696) 2.156 3.669 ( 0.173 0.113 0.474) 0.517 3.724 ( -1.375 -0.235 -0.387) 1.448 3.736 ( 0.088 3.095 -1.297) 3.356 3.818 ( 1.571 1.816 1.772) 2.984 3.895 ( 2.024 -0.949 0.768) 2.364 3.937 ( -1.798 1.045 -1.512) 2.571 4.019 ( 1.465 -0.412 -1.483) 2.125 4.044 ( 0.316 0.434 0.418) 0.680 4.109 ( -1.231 1.064 -2.019) 2.593 4.280 ( -1.382 -2.687 3.947) 4.971 4.403 ( 3.133 -2.096 5.781) 6.901 4.591 ( -1.059 -2.093 -0.139) 2.349 7.696 ( -0.774 -4.722 0.796) 4.850 7.954 ( -1.104 2.343 -1.135) 2.828 8.009 ( 1.845 -3.311 1.844) 4.215 8.143 ( -0.100 5.801 0.425) 5.817 8.262 ( 3.571 8.399 3.668) 9.836 8.568 ( -6.641 6.765 -9.493) 13.416 8.872 ( 3.922 -12.133 4.296) 13.455 9.022 ( -0.020 -2.684 0.185) 2.691 9.524 ( 0.622 3.987 0.807) 4.115 9.565 ( 1.444 5.642 3.116) 6.605 9.837 ( -3.020 3.274 -5.661) 7.203 10.279 ( -3.162 3.511 -3.447) 5.849 10.435 ( 1.888 7.767 -1.787) 8.191 10.679 ( -0.278 1.106 -0.703) 1.339 10.945 ( -1.247 1.322 3.653) 4.080 11.084 ( 3.332 0.318 -1.809) 3.805 17.103 ( -0.021 0.151 -0.316) 0.351 17.570 ( 0.321 -3.745 0.977) 3.884 17.905 ( -0.449 -3.655 -1.465) 3.963 17.978 ( 0.072 -5.611 0.786) 5.666 18.683 ( -0.028 -2.059 -0.228) 2.072 19.048 ( -0.998 -7.079 1.443) 7.294 19.455 ( 1.974 -5.376 2.265) 6.158 19.847 ( -0.678 -8.290 -0.427) 8.328 ======================= Grid point 66 (30/66) ======================= q-point: ( 0.20 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.821 12.158 6.956) 14.031 0.752 ( -0.931 14.445 9.943) 17.561 0.883 ( -3.845 9.430 1.166) 10.250 1.027 ( -1.522 6.770 -4.955) 8.526 1.071 ( 0.683 5.260 -1.366) 5.477 1.215 ( 0.444 5.858 -4.468) 7.381 1.231 ( -0.180 7.523 -4.384) 8.709 1.288 ( -7.598 4.578 2.181) 9.135 1.404 ( 1.104 3.721 3.184) 5.020 1.470 ( -5.016 0.547 -2.792) 5.767 1.521 ( 6.267 14.229 -0.457) 15.555 1.574 ( 5.047 9.476 2.312) 10.982 1.630 ( 2.482 2.684 -2.574) 4.471 1.649 ( -0.694 4.455 -1.187) 4.662 1.713 ( 1.951 3.628 -1.494) 4.382 1.752 ( 4.714 6.758 -5.547) 9.933 1.841 ( -2.809 6.148 1.412) 6.905 1.876 ( -0.735 1.590 0.231) 1.766 1.922 ( 0.926 6.402 3.322) 7.271 1.994 ( -0.162 1.812 2.994) 3.504 2.022 ( 0.799 6.823 1.378) 7.007 2.115 ( 1.063 5.118 0.288) 5.235 2.175 ( 2.288 2.794 -0.648) 3.669 2.257 ( -0.740 4.271 0.255) 4.342 2.335 ( 0.561 2.317 -0.866) 2.537 2.392 ( -1.444 1.541 -0.962) 2.320 2.428 ( 0.838 11.276 -1.598) 11.420 2.497 ( 0.960 9.843 -3.067) 10.354 2.578 ( 0.565 6.463 -0.295) 6.495 2.687 ( -2.381 -3.754 2.723) 5.213 2.888 ( 0.033 -3.066 0.532) 3.112 2.982 ( 4.761 12.818 -1.654) 13.773 3.215 ( 0.429 -0.217 0.712) 0.859 3.360 ( 2.852 1.216 3.494) 4.671 3.471 ( -3.218 -0.193 -5.651) 6.506 3.604 ( 0.482 -0.758 -0.550) 1.053 3.665 ( -0.912 0.532 0.198) 1.074 3.713 ( 0.342 -0.377 -0.356) 0.622 3.725 ( -0.550 3.682 0.133) 3.726 3.819 ( -1.517 3.078 0.159) 3.436 3.888 ( -2.327 1.414 -1.830) 3.281 3.953 ( 2.591 -1.587 1.427) 3.357 4.010 ( -2.013 -0.053 -2.657) 3.334 4.056 ( 0.686 -3.432 1.298) 3.733 4.086 ( -0.619 0.739 -1.244) 1.574 4.281 ( 1.026 -2.893 4.216) 5.215 4.440 ( 0.084 -4.734 2.561) 5.383 4.587 ( 0.943 -2.290 0.528) 2.532 7.678 ( -0.964 -4.991 1.200) 5.223 7.937 ( -0.421 3.165 0.059) 3.193 8.033 ( -0.549 -4.865 0.661) 4.940 8.118 ( -1.042 4.884 -0.653) 5.037 8.368 ( 6.854 9.439 7.737) 13.998 8.441 ( -6.581 9.049 -9.573) 14.726 8.899 ( -1.085 -15.396 0.319) 15.438 9.034 ( 0.983 -0.775 0.316) 1.291 9.559 ( 3.088 3.905 0.257) 4.985 9.611 ( 2.496 5.917 2.468) 6.880 9.833 ( 3.489 6.579 -4.205) 8.552 10.195 ( -5.237 5.529 -0.919) 7.671 10.427 ( -3.768 6.426 -4.346) 8.624 10.686 ( 1.123 0.952 0.459) 1.543 10.841 ( -7.812 6.719 3.261) 10.807 11.047 ( -6.120 -1.206 -0.122) 6.239 17.103 ( -0.032 0.154 -0.317) 0.354 17.573 ( 0.006 -4.194 1.030) 4.319 17.899 ( -0.107 -3.807 -0.853) 3.903 17.976 ( -0.235 -5.637 0.711) 5.686 18.679 ( -0.097 -1.926 -0.315) 1.954 19.087 ( 4.237 -7.916 0.928) 9.026 19.505 ( 2.463 -7.849 0.461) 8.239 19.855 ( 1.520 -8.616 0.143) 8.750 ======================= Grid point 67 (31/66) ======================= q-point: ( 0.40 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 5.961 9.779 6.624) 13.230 0.777 ( 1.485 7.550 11.144) 13.542 0.838 ( -1.403 5.133 6.629) 8.501 0.891 ( -8.595 3.382 1.052) 9.296 1.065 ( 0.430 8.767 -5.340) 10.274 1.156 ( -6.074 6.530 -6.571) 11.078 1.235 ( 2.631 4.564 -0.090) 5.269 1.324 ( 4.139 6.606 -6.770) 10.325 1.369 ( -3.376 2.604 -3.804) 5.714 1.433 ( 1.739 6.684 3.015) 7.536 1.531 ( -3.816 5.485 -3.758) 7.666 1.648 ( 2.219 1.324 -1.430) 2.954 1.672 ( 3.491 5.710 -2.968) 7.321 1.703 ( 0.994 5.923 0.521) 6.028 1.738 ( -2.155 4.657 0.040) 5.131 1.779 ( 1.688 5.694 0.575) 5.966 1.843 ( 4.827 9.666 1.238) 10.875 1.881 ( 0.246 5.596 0.307) 5.609 1.946 ( 0.491 5.748 2.327) 6.221 1.982 ( -1.300 3.732 3.871) 5.532 2.051 ( 1.372 8.400 1.796) 8.699 2.120 ( -0.169 5.679 0.512) 5.705 2.172 ( 0.584 5.222 -2.214) 5.702 2.279 ( -1.109 5.480 1.492) 5.786 2.336 ( -1.008 5.470 -0.237) 5.567 2.368 ( 1.632 -1.562 -0.055) 2.260 2.413 ( -0.097 10.022 -0.941) 10.067 2.487 ( -3.093 9.321 -2.493) 10.132 2.587 ( -2.001 5.496 -5.018) 7.706 2.675 ( 2.538 1.252 3.152) 4.236 2.904 ( 1.321 -0.415 2.424) 2.792 3.055 ( 2.363 13.002 -3.615) 13.700 3.222 ( 0.167 -1.382 0.747) 1.580 3.364 ( -2.591 0.168 -3.844) 4.639 3.475 ( 4.025 0.998 3.945) 5.724 3.612 ( 0.153 -0.945 -0.725) 1.201 3.643 ( -0.901 -0.377 -0.563) 1.127 3.702 ( -0.539 3.966 -0.690) 4.062 3.762 ( 0.794 2.150 1.874) 2.960 3.764 ( -1.218 0.258 -0.602) 1.383 3.860 ( -0.479 0.531 -0.104) 0.723 3.963 ( -2.395 -0.612 -2.474) 3.498 3.993 ( 1.174 -2.830 0.142) 3.067 4.055 ( -0.901 -4.198 -0.389) 4.311 4.088 ( 0.747 0.664 0.214) 1.023 4.304 ( 0.898 -4.755 3.554) 6.004 4.419 ( -1.753 -5.196 0.129) 5.485 4.612 ( 1.186 -3.637 1.135) 3.990 7.672 ( 0.277 -5.081 1.938) 5.445 7.937 ( 0.306 2.728 1.398) 3.081 7.992 ( -2.505 -4.546 -2.579) 5.796 8.127 ( 1.306 5.211 2.265) 5.830 8.325 ( -5.594 9.956 -8.126) 14.016 8.498 ( 6.620 9.383 7.517) 13.725 8.859 ( -2.629 -12.017 -2.890) 12.637 9.044 ( 0.125 -2.648 0.188) 2.657 9.592 ( -0.751 3.085 -3.456) 4.693 9.649 ( 1.689 7.117 0.979) 7.380 9.969 ( 10.508 8.675 2.027) 13.776 10.120 ( -1.707 3.934 1.498) 4.542 10.304 ( -7.731 11.247 -4.486) 14.366 10.669 ( -5.008 4.821 -0.697) 6.986 10.754 ( -0.292 4.958 4.635) 6.793 10.944 ( -3.249 -1.081 -1.041) 3.579 17.102 ( -0.000 0.176 -0.332) 0.376 17.571 ( -0.238 -4.695 0.943) 4.794 17.901 ( 0.367 -3.992 -0.013) 4.009 17.971 ( -0.317 -5.688 0.645) 5.733 18.680 ( 0.098 -1.977 -0.335) 2.007 19.159 ( 2.650 -10.095 0.291) 10.441 19.528 ( 0.025 -8.167 -1.312) 8.272 19.886 ( 1.332 -9.633 0.701) 9.750 ======================= Grid point 68 (32/66) ======================= q-point: (-0.40 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -3.552 11.883 6.022) 13.787 0.748 ( -3.968 6.843 10.451) 13.107 0.837 ( 3.113 6.471 6.409) 9.625 0.988 ( 13.583 1.311 7.826) 15.731 1.027 ( -5.874 7.586 -7.798) 12.364 1.128 ( 5.388 6.021 -7.790) 11.224 1.250 ( -2.221 5.770 -5.830) 8.498 1.311 ( -1.656 4.161 1.710) 4.794 1.363 ( -1.672 6.583 -4.835) 8.338 1.470 ( 0.319 3.160 -2.180) 3.853 1.495 ( 3.137 9.267 -2.863) 10.194 1.648 ( -4.728 9.109 1.480) 10.370 1.674 ( -0.361 3.756 0.081) 3.774 1.704 ( -1.541 2.333 0.462) 2.834 1.730 ( 1.976 1.726 -4.932) 5.587 1.772 ( -3.449 9.060 -0.379) 9.701 1.860 ( -1.969 6.708 1.560) 7.162 1.880 ( 0.223 4.458 0.553) 4.497 1.955 ( -0.864 2.920 2.952) 4.241 1.983 ( 3.090 7.480 4.389) 9.206 2.067 ( -1.164 5.554 1.315) 5.825 2.102 ( -2.276 7.205 -0.527) 7.575 2.216 ( 5.252 4.404 -0.753) 6.895 2.271 ( -1.404 4.875 1.922) 5.424 2.315 ( -3.359 4.001 -1.327) 5.390 2.359 ( 1.450 4.846 -1.262) 5.213 2.391 ( -2.957 6.654 -0.020) 7.281 2.497 ( 4.037 5.959 -1.009) 7.268 2.532 ( -2.697 6.440 -4.067) 8.080 2.719 ( 1.110 3.116 0.972) 3.448 2.924 ( 0.517 3.317 3.089) 4.562 3.047 ( -3.017 11.201 -4.042) 12.284 3.220 ( -0.307 -0.880 0.771) 1.209 3.314 ( -2.221 0.155 -2.211) 3.137 3.568 ( 4.689 -0.158 3.419) 5.805 3.602 ( -0.410 -0.567 -1.100) 1.303 3.646 ( 0.882 -0.856 -0.159) 1.240 3.703 ( -1.436 3.473 -1.543) 4.063 3.709 ( 0.505 2.542 -0.078) 2.593 3.807 ( 0.287 -1.829 0.993) 2.101 3.883 ( 2.626 -0.174 -0.598) 2.699 3.918 ( -1.383 -1.476 -1.256) 2.381 4.000 ( -0.714 -2.027 -0.648) 2.244 4.038 ( -0.443 -1.026 -0.069) 1.120 4.104 ( 0.814 0.597 -0.109) 1.015 4.310 ( -0.168 -4.865 3.507) 5.999 4.389 ( -1.591 -4.811 0.340) 5.079 4.623 ( -0.058 -3.839 0.982) 3.963 7.686 ( 0.951 -4.732 2.170) 5.292 7.936 ( -0.435 -0.900 -1.455) 1.765 7.981 ( 1.454 -1.577 1.743) 2.764 8.144 ( -0.242 6.401 0.171) 6.408 8.240 ( -2.684 10.123 -4.362) 11.345 8.610 ( 5.338 6.957 5.893) 10.565 8.810 ( -2.495 -7.821 -4.712) 9.466 9.041 ( -0.474 -4.068 0.198) 4.100 9.553 ( -2.419 4.210 -2.409) 5.420 9.636 ( -2.969 6.220 0.821) 6.941 10.057 ( -5.372 0.781 1.549) 5.645 10.160 ( 5.484 1.956 2.116) 6.195 10.315 ( 11.948 19.929 -7.305) 24.357 10.593 ( -0.937 6.876 2.853) 7.503 10.732 ( -2.437 1.894 2.579) 4.023 10.958 ( 3.689 -0.149 -0.676) 3.754 17.103 ( 0.057 0.179 -0.334) 0.384 17.567 ( -0.250 -4.633 0.931) 4.732 17.910 ( 0.478 -4.085 -0.099) 4.114 17.968 ( 0.016 -5.691 0.752) 5.741 18.680 ( -0.119 -1.927 -0.326) 1.958 19.169 ( -1.556 -10.771 0.281) 10.887 19.506 ( -2.307 -7.237 -1.246) 7.698 19.894 ( -0.561 -9.712 0.636) 9.749 ======================= Grid point 69 (33/66) ======================= q-point: (-0.20 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -3.621 9.927 10.710) 15.045 0.727 ( 4.637 17.955 6.029) 19.500 0.899 ( 3.007 7.185 2.434) 8.160 0.960 ( -0.379 8.756 -6.290) 10.788 1.133 ( -5.106 7.829 -0.697) 9.373 1.242 ( 4.421 3.646 -7.197) 9.200 1.279 ( 12.452 0.875 1.897) 12.626 1.284 ( -3.867 9.580 -5.751) 11.824 1.313 ( 2.378 2.712 3.898) 5.311 1.473 ( -5.804 16.433 0.040) 17.428 1.522 ( 2.366 2.773 0.161) 3.649 1.528 ( -5.354 11.771 3.144) 13.308 1.671 ( -0.900 3.745 -3.320) 5.085 1.690 ( 1.893 3.746 -1.930) 4.620 1.706 ( -3.928 4.046 -4.588) 7.270 1.733 ( -1.710 2.271 -2.449) 3.753 1.817 ( -1.821 3.405 1.693) 4.216 1.898 ( -2.698 1.320 3.080) 4.302 1.959 ( 3.474 4.277 0.625) 5.546 2.009 ( -0.609 3.465 4.260) 5.525 2.043 ( -0.461 5.482 1.630) 5.738 2.064 ( -0.402 6.662 -1.430) 6.825 2.174 ( -6.604 2.189 0.697) 6.992 2.292 ( 0.601 8.791 -0.298) 8.816 2.316 ( 3.928 4.301 -2.158) 6.211 2.332 ( -2.471 2.894 -1.757) 4.191 2.412 ( 1.619 5.543 -0.487) 5.795 2.503 ( -0.250 5.535 -2.136) 5.938 2.557 ( 2.199 5.761 0.196) 6.170 2.721 ( -0.281 -0.065 1.702) 1.727 2.925 ( -0.354 5.460 1.721) 5.735 2.965 ( -4.818 7.981 -2.741) 9.717 3.214 ( -0.328 0.919 0.723) 1.214 3.290 ( -0.289 0.281 0.848) 0.939 3.571 ( -1.303 -0.635 -2.394) 2.799 3.633 ( -1.054 -1.615 -2.723) 3.337 3.656 ( 1.322 -0.685 -0.417) 1.546 3.709 ( 2.475 2.777 1.827) 4.144 3.738 ( 1.203 1.305 0.578) 1.866 3.792 ( -0.639 -0.727 -0.800) 1.256 3.878 ( -0.280 -0.407 -0.612) 0.787 3.970 ( 3.358 -0.474 -0.696) 3.462 3.973 ( -1.465 -0.351 -0.668) 1.647 4.039 ( 0.271 0.983 0.139) 1.029 4.116 ( 0.396 1.358 -1.035) 1.753 4.308 ( -0.677 -4.937 4.153) 6.488 4.365 ( -0.229 -1.503 2.892) 3.268 4.612 ( -1.060 -3.079 0.577) 3.308 7.700 ( 0.356 -4.471 1.354) 4.685 7.945 ( 1.446 -3.239 -0.022) 3.547 8.004 ( -0.036 1.769 -0.079) 1.771 8.126 ( 0.034 6.565 1.279) 6.689 8.231 ( 0.788 9.045 -0.645) 9.102 8.663 ( -1.746 5.231 -4.282) 6.982 8.793 ( 2.589 -7.001 2.110) 7.757 9.030 ( -0.643 -5.058 0.320) 5.109 9.524 ( -0.633 4.479 0.091) 4.525 9.577 ( -2.628 5.055 1.689) 5.943 9.931 ( -6.663 1.994 -2.853) 7.517 10.269 ( 4.766 0.058 -0.194) 4.770 10.419 ( -0.159 13.462 -7.549) 15.435 10.694 ( -1.393 1.417 -0.026) 1.987 10.773 ( 16.871 5.252 5.835) 18.608 11.025 ( 2.823 1.406 -0.104) 3.156 17.103 ( 0.030 0.157 -0.321) 0.359 17.565 ( 0.060 -4.012 1.006) 4.136 17.913 ( -0.217 -3.975 -1.058) 4.119 17.973 ( 0.384 -5.641 0.945) 5.732 18.679 ( 0.177 -1.913 -0.295) 1.944 19.110 ( -4.410 -9.768 0.848) 10.750 19.457 ( -2.173 -5.124 0.573) 5.595 19.872 ( -1.636 -9.048 0.118) 9.196 ======================= Grid point 70 (34/66) ======================= q-point: ( 0.00 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -0.943 10.943 6.499) 12.762 1.124 ( 3.508 7.593 1.447) 8.489 1.154 ( 0.494 14.668 -2.009) 14.814 1.196 ( -4.896 5.579 3.548) 8.227 1.241 ( 1.316 13.239 -1.364) 13.374 1.340 ( -3.322 5.682 -7.173) 9.736 1.405 ( -2.065 1.660 -2.465) 3.619 1.421 ( 2.930 3.010 0.208) 4.206 1.466 ( 1.378 4.008 0.295) 4.248 1.516 ( -1.596 2.093 -0.576) 2.695 1.564 ( 0.500 -0.747 2.185) 2.363 1.675 ( -1.382 1.244 -1.558) 2.426 1.718 ( -0.713 3.999 -1.286) 4.260 1.741 ( 2.843 7.490 1.436) 8.139 1.812 ( -0.223 7.090 -0.899) 7.150 1.832 ( 2.286 5.300 -1.311) 5.919 1.951 ( 2.122 8.909 2.427) 9.474 1.960 ( 0.428 6.941 1.050) 7.033 2.012 ( -2.005 2.793 -0.077) 3.439 2.087 ( -1.007 5.070 3.662) 6.335 2.133 ( -0.067 2.355 1.245) 2.665 2.186 ( -0.099 4.260 0.275) 4.270 2.200 ( 1.981 5.567 -0.810) 5.964 2.297 ( -1.164 -0.840 -0.075) 1.438 2.375 ( -0.421 0.974 -1.611) 1.929 2.413 ( -0.243 0.574 -2.845) 2.912 2.611 ( -0.163 -1.415 0.123) 1.430 2.632 ( 1.535 6.430 -0.214) 6.614 2.645 ( 1.712 4.396 0.832) 4.790 2.703 ( -1.866 2.018 -0.260) 2.761 2.886 ( -3.098 0.761 -3.643) 4.843 3.111 ( 1.696 4.867 1.847) 5.475 3.261 ( -1.499 4.256 -2.038) 4.951 3.372 ( 2.644 3.889 3.209) 5.694 3.524 ( -2.113 0.028 -4.065) 4.581 3.595 ( -0.608 -0.882 -1.445) 1.799 3.641 ( 1.500 -1.113 2.023) 2.753 3.708 ( -1.056 -1.029 -1.604) 2.179 3.815 ( 0.992 2.988 3.514) 4.719 3.855 ( 0.438 2.552 -0.331) 2.610 3.898 ( 0.297 1.518 0.197) 1.560 3.985 ( 0.201 0.980 0.558) 1.145 4.020 ( 0.342 4.068 0.301) 4.094 4.104 ( -0.366 4.613 -1.204) 4.782 4.168 ( -1.237 4.717 -2.670) 5.560 4.247 ( -0.100 0.193 2.096) 2.107 4.413 ( 1.056 3.007 2.900) 4.309 4.582 ( -0.390 1.306 -0.222) 1.381 7.582 ( -0.789 -6.005 0.099) 6.058 7.845 ( 2.924 -10.053 2.348) 10.730 7.973 ( -1.867 -2.180 -2.102) 3.557 8.191 ( -3.177 -1.784 -3.494) 5.048 8.422 ( 4.351 6.546 4.971) 9.300 8.636 ( 2.928 -5.350 5.339) 8.105 8.727 ( -4.552 5.806 -7.410) 10.456 9.057 ( -0.346 3.309 0.038) 3.327 9.589 ( -0.054 2.783 -0.502) 2.828 9.670 ( 2.259 4.689 3.760) 6.421 9.886 ( -1.391 1.646 -2.882) 3.599 10.260 ( -0.680 -4.223 -0.271) 4.286 10.611 ( -0.506 8.406 -3.166) 8.997 10.755 ( -0.662 5.300 1.560) 5.565 10.974 ( 1.765 1.275 -0.368) 2.209 11.087 ( -0.199 -0.091 0.891) 0.918 17.115 ( -0.017 1.068 -0.176) 1.083 17.483 ( 0.136 -4.463 0.389) 4.482 17.830 ( -0.212 -3.420 -0.845) 3.529 17.865 ( 0.041 -4.945 0.600) 4.981 18.643 ( -0.008 -1.580 -0.136) 1.586 18.904 ( -0.164 -6.679 0.470) 6.698 19.359 ( 0.538 -3.822 0.760) 3.934 19.665 ( -0.290 -8.909 -0.269) 8.918 ======================= Grid point 71 (35/66) ======================= q-point: ( 0.20 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.398 10.038 5.782) 11.591 1.073 ( -5.775 8.994 4.632) 11.648 1.108 ( -5.143 14.169 4.123) 15.627 1.144 ( -7.023 7.983 -0.414) 10.641 1.226 ( 3.456 6.464 0.141) 7.331 1.329 ( 1.083 6.742 -7.281) 9.982 1.334 ( -2.972 5.246 -1.549) 6.225 1.443 ( -2.281 4.196 0.369) 4.790 1.466 ( -0.768 4.459 -3.146) 5.511 1.509 ( 3.014 4.910 -0.870) 5.827 1.623 ( 1.501 -0.242 -2.348) 2.797 1.647 ( -0.280 1.532 -0.380) 1.603 1.711 ( 0.286 2.538 -1.502) 2.963 1.782 ( 1.777 7.184 -2.980) 7.978 1.845 ( 0.606 3.163 0.371) 3.242 1.885 ( 3.212 5.427 1.276) 6.434 1.982 ( 0.142 6.050 -0.028) 6.052 1.991 ( 4.032 9.567 -0.639) 10.402 2.039 ( 2.746 4.186 4.306) 6.603 2.061 ( -0.596 5.913 3.144) 6.723 2.149 ( 2.367 4.738 2.055) 5.681 2.202 ( 1.694 3.648 1.335) 4.238 2.220 ( 1.959 0.881 0.695) 2.258 2.285 ( -1.584 1.464 -1.883) 2.863 2.357 ( -1.187 -0.219 -1.457) 1.892 2.412 ( -0.318 0.090 -1.448) 1.486 2.576 ( -3.199 -4.494 0.254) 5.523 2.660 ( -0.435 4.003 -0.555) 4.064 2.686 ( 4.033 6.242 -2.725) 7.915 2.711 ( 2.348 5.721 0.866) 6.244 2.864 ( 1.150 2.233 -0.418) 2.546 3.165 ( 3.106 3.077 0.478) 4.399 3.250 ( 0.827 5.119 -1.039) 5.288 3.416 ( 1.623 3.201 1.594) 3.927 3.487 ( -1.459 1.025 -3.122) 3.595 3.586 ( -0.188 -1.288 -0.708) 1.482 3.663 ( 0.108 0.023 1.008) 1.014 3.687 ( -0.408 -1.063 -0.962) 1.490 3.821 ( -0.626 3.495 1.472) 3.844 3.852 ( -0.569 0.836 0.531) 1.142 3.901 ( -0.104 0.097 -0.230) 0.271 3.958 ( -2.636 2.512 0.741) 3.716 4.023 ( -0.029 2.214 0.807) 2.357 4.073 ( -3.078 5.061 -2.354) 6.374 4.147 ( -0.508 5.060 -0.629) 5.124 4.244 ( -0.248 0.043 1.718) 1.737 4.413 ( -1.079 2.112 1.785) 2.968 4.579 ( 0.183 1.394 0.086) 1.409 7.566 ( -0.820 -5.567 0.582) 5.657 7.877 ( -0.087 -9.459 0.072) 9.460 7.952 ( -0.286 -2.061 -0.223) 2.093 8.137 ( -1.263 -2.893 -1.176) 3.369 8.539 ( 7.264 6.541 7.782) 12.495 8.622 ( -5.512 8.023 -8.426) 12.874 8.675 ( 0.130 -5.438 1.395) 5.615 9.052 ( -0.013 1.970 0.336) 1.998 9.620 ( 2.910 2.952 -0.428) 4.167 9.721 ( 2.688 4.563 2.087) 5.693 9.908 ( 4.117 1.424 -2.106) 4.839 10.215 ( -3.908 -3.024 0.233) 4.947 10.594 ( -1.462 9.029 -3.242) 9.704 10.748 ( -0.113 4.470 1.737) 4.797 10.954 ( -2.731 3.880 -0.930) 4.835 11.036 ( -5.222 -0.053 1.430) 5.414 17.115 ( -0.003 1.094 -0.167) 1.107 17.481 ( -0.381 -4.609 0.384) 4.641 17.825 ( -0.193 -3.253 -0.593) 3.312 17.864 ( -0.202 -4.915 0.537) 4.949 18.642 ( -0.038 -1.506 -0.152) 1.514 18.926 ( 2.125 -7.401 0.371) 7.708 19.375 ( 0.937 -4.808 0.281) 4.907 19.668 ( 0.637 -9.096 -0.034) 9.119 ======================= Grid point 72 (36/66) ======================= q-point: ( 0.40 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 3.323 8.936 6.783) 11.700 0.986 ( -4.223 9.798 7.180) 12.860 1.016 ( -2.944 9.241 4.359) 10.633 1.050 ( -2.778 14.273 4.229) 15.144 1.264 ( -1.877 5.008 -1.639) 5.594 1.283 ( -1.533 8.051 -4.415) 9.309 1.348 ( 1.215 7.089 -3.075) 7.822 1.412 ( 0.967 4.067 -7.827) 8.873 1.460 ( 0.322 5.691 -1.396) 5.869 1.556 ( -0.831 4.434 -3.121) 5.486 1.603 ( 0.901 1.907 -2.676) 3.408 1.681 ( 1.879 1.774 0.184) 2.590 1.731 ( 1.726 1.407 -1.160) 2.511 1.798 ( -0.953 4.247 -3.308) 5.467 1.842 ( 0.503 2.978 0.443) 3.052 1.887 ( -1.991 6.843 2.197) 7.458 1.993 ( 0.602 4.045 0.634) 4.138 2.046 ( 0.828 6.610 2.924) 7.276 2.068 ( -1.168 5.142 3.664) 6.421 2.093 ( 4.557 8.128 -1.146) 9.388 2.185 ( 0.774 4.497 0.708) 4.618 2.216 ( -1.456 3.666 2.609) 4.730 2.272 ( 2.899 -3.169 0.749) 4.360 2.299 ( 3.363 1.988 -0.611) 3.954 2.334 ( -0.509 -0.025 -1.154) 1.262 2.383 ( -2.460 1.064 -0.354) 2.704 2.519 ( -2.074 -2.027 0.115) 2.902 2.639 ( -1.613 4.166 -2.827) 5.287 2.722 ( -0.076 6.690 -0.159) 6.692 2.781 ( 3.805 5.492 -1.754) 6.908 2.917 ( 3.650 2.468 3.697) 5.751 3.188 ( -0.149 1.307 -0.208) 1.331 3.292 ( 2.249 6.558 -2.047) 7.228 3.406 ( -2.200 2.719 -3.685) 5.080 3.499 ( 2.652 0.629 2.355) 3.602 3.589 ( 0.496 -1.694 0.230) 1.780 3.635 ( -1.956 0.585 -1.721) 2.670 3.710 ( 1.922 -1.576 2.021) 3.203 3.801 ( -1.020 3.989 -0.381) 4.135 3.833 ( -1.970 1.560 0.417) 2.547 3.882 ( -1.589 1.227 -0.944) 2.218 3.916 ( -1.755 -0.590 -0.388) 1.892 4.015 ( -1.490 3.306 -1.129) 3.797 4.032 ( 0.590 2.991 1.499) 3.397 4.147 ( 0.426 5.148 0.402) 5.182 4.242 ( -0.080 -0.638 1.259) 1.414 4.386 ( -1.517 2.367 0.458) 2.849 4.586 ( 0.387 0.891 0.503) 1.094 7.560 ( 0.256 -5.349 1.462) 5.551 7.850 ( -2.418 -8.703 -3.476) 9.678 7.946 ( -0.011 -1.660 0.540) 1.745 8.165 ( 3.444 -1.964 4.870) 6.280 8.517 ( -5.383 7.998 -8.051) 12.561 8.649 ( -2.121 -2.911 -1.357) 3.849 8.671 ( 5.774 3.721 5.833) 9.011 9.060 ( 0.729 2.320 1.601) 2.912 9.657 ( 0.436 3.574 -1.814) 4.031 9.765 ( 1.448 4.035 -0.329) 4.300 10.005 ( 4.719 -1.386 -0.186) 4.922 10.146 ( -2.310 -1.914 1.405) 3.312 10.565 ( -0.306 12.061 -2.771) 12.379 10.742 ( -1.192 3.472 0.275) 3.681 10.900 ( -4.169 6.444 3.500) 8.436 10.948 ( -1.423 1.273 -1.933) 2.717 17.115 ( 0.019 1.127 -0.152) 1.137 17.473 ( -0.353 -4.662 0.348) 4.688 17.824 ( 0.158 -3.305 -0.264) 3.319 17.859 ( -0.248 -4.793 0.496) 4.825 18.643 ( 0.053 -1.510 -0.161) 1.519 18.961 ( 1.304 -8.670 0.225) 8.770 19.386 ( 0.092 -5.437 -0.382) 5.451 19.682 ( 0.638 -9.757 0.296) 9.782 ======================= Grid point 73 (37/66) ======================= q-point: (-0.40 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -2.453 9.811 7.597) 12.649 0.998 ( 6.474 12.791 6.701) 15.824 1.013 ( 1.298 10.042 6.460) 12.010 1.064 ( 5.673 7.587 4.494) 10.485 1.193 ( -3.286 7.899 -6.168) 10.547 1.274 ( 0.494 7.235 -3.910) 8.239 1.384 ( 1.685 6.613 -3.130) 7.508 1.425 ( -0.402 7.078 -3.948) 8.115 1.475 ( 1.011 4.504 -2.768) 5.382 1.509 ( -1.858 1.731 -4.448) 5.122 1.647 ( 2.743 4.382 -3.104) 6.030 1.709 ( 1.311 0.043 -0.235) 1.333 1.749 ( -1.165 2.855 0.875) 3.206 1.758 ( -1.828 2.060 -4.284) 5.093 1.822 ( -2.734 7.687 1.490) 8.293 1.893 ( 1.328 2.228 0.288) 2.610 1.991 ( -1.224 5.183 2.499) 5.882 2.010 ( -1.943 4.004 2.642) 5.176 2.059 ( -1.873 7.704 1.383) 8.048 2.119 ( -1.774 7.126 -0.013) 7.343 2.173 ( -0.978 2.618 0.252) 2.806 2.198 ( -1.869 4.236 2.254) 5.149 2.254 ( -3.163 -3.945 1.005) 5.155 2.344 ( 0.526 3.769 0.977) 3.929 2.358 ( 0.034 -1.485 -0.822) 1.698 2.363 ( 3.384 2.569 -1.347) 4.457 2.530 ( 2.824 0.330 1.563) 3.244 2.609 ( -1.183 5.698 -4.138) 7.141 2.697 ( -2.264 6.648 -0.640) 7.052 2.807 ( -1.112 3.444 -1.205) 3.814 2.968 ( 1.235 1.339 4.140) 4.523 3.169 ( -2.258 2.677 -1.179) 3.695 3.301 ( -0.274 5.961 -0.493) 5.988 3.359 ( -2.640 3.335 -3.562) 5.547 3.555 ( 2.622 -1.511 1.722) 3.481 3.601 ( -0.125 -2.314 -1.148) 2.586 3.606 ( -0.348 0.941 -0.534) 1.136 3.735 ( 0.169 -1.385 1.425) 1.994 3.792 ( -1.565 3.760 0.157) 4.076 3.802 ( 1.203 3.976 -0.656) 4.205 3.878 ( 1.708 -0.452 -0.365) 1.804 3.899 ( 0.213 0.558 -0.081) 0.602 4.004 ( 0.086 2.873 -0.163) 2.879 4.063 ( 2.238 3.178 0.257) 3.895 4.161 ( 0.979 4.958 0.357) 5.067 4.243 ( 0.123 -0.914 1.232) 1.539 4.369 ( -0.160 3.169 0.544) 3.220 4.591 ( 0.089 0.631 0.481) 0.798 7.575 ( 1.055 -5.623 1.882) 6.022 7.805 ( -1.739 -8.988 -4.160) 10.056 7.966 ( 1.878 -1.431 2.459) 3.409 8.224 ( 1.800 0.206 3.362) 3.819 8.433 ( -3.069 8.148 -4.054) 9.604 8.594 ( -2.635 -7.585 -2.366) 8.371 8.762 ( 3.286 5.608 2.936) 7.132 9.071 ( 0.160 3.526 1.331) 3.772 9.642 ( -1.395 4.653 -1.535) 5.094 9.735 ( -4.335 3.265 -0.485) 5.449 10.026 ( -2.619 -2.216 -0.147) 3.434 10.163 ( 3.593 -2.333 1.283) 4.472 10.620 ( 4.462 10.487 -4.821) 12.375 10.722 ( 1.666 5.592 1.891) 6.134 10.821 ( -3.468 5.384 2.305) 6.806 10.986 ( 3.938 2.355 -0.312) 4.599 17.115 ( 0.021 1.118 -0.153) 1.128 17.471 ( 0.120 -4.550 0.347) 4.564 17.829 ( 0.293 -3.545 -0.363) 3.575 17.857 ( 0.056 -4.701 0.596) 4.739 18.643 ( -0.047 -1.501 -0.160) 1.510 18.964 ( -1.091 -8.847 0.223) 8.916 19.378 ( -0.866 -5.007 -0.368) 5.095 19.686 ( -0.227 -9.923 0.282) 9.930 ======================= Grid point 74 (38/66) ======================= q-point: (-0.20 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -1.928 10.639 7.648) 13.243 1.056 ( 3.135 8.134 4.136) 9.648 1.102 ( 4.743 15.417 0.296) 16.133 1.180 ( 2.615 11.861 -4.411) 12.922 1.244 ( 8.231 0.968 5.782) 10.105 1.282 ( 2.147 3.762 -0.364) 4.347 1.385 ( -0.838 9.653 -4.352) 10.622 1.408 ( -0.735 5.100 -3.356) 6.149 1.467 ( -0.844 7.490 -4.550) 8.804 1.517 ( 1.269 -1.091 0.469) 1.737 1.665 ( -4.921 1.909 -2.918) 6.031 1.692 ( -1.587 0.101 -2.229) 2.738 1.718 ( -0.718 3.735 0.086) 3.805 1.739 ( -0.234 2.499 0.469) 2.553 1.785 ( 0.473 6.022 -1.538) 6.233 1.870 ( -3.291 5.971 0.890) 6.875 1.952 ( -2.353 6.864 1.758) 7.466 1.982 ( -3.132 8.842 0.193) 9.382 2.043 ( 1.628 3.357 2.897) 4.723 2.092 ( -0.869 4.581 2.452) 5.268 2.139 ( -2.336 3.108 0.850) 3.980 2.168 ( 0.248 3.674 -0.403) 3.704 2.208 ( -1.963 2.270 1.802) 3.500 2.338 ( -1.985 0.687 0.012) 2.101 2.368 ( 1.028 0.346 -0.729) 1.307 2.408 ( 1.414 1.932 -2.659) 3.578 2.588 ( 2.989 2.131 2.046) 4.203 2.600 ( 0.387 4.697 -2.734) 5.448 2.654 ( -1.917 5.251 -1.288) 5.736 2.757 ( -3.500 1.895 0.115) 3.982 2.952 ( -3.001 -0.123 -0.990) 3.162 3.117 ( -2.304 4.667 0.774) 5.262 3.296 ( -1.687 5.645 -2.399) 6.361 3.329 ( 1.116 3.150 1.803) 3.797 3.562 ( -1.654 -0.883 -3.112) 3.633 3.604 ( 0.085 -2.054 -0.927) 2.256 3.612 ( 1.244 -0.581 1.369) 1.939 3.725 ( -0.850 -1.196 -0.569) 1.574 3.791 ( 1.131 3.791 2.953) 4.937 3.834 ( 1.812 3.874 -0.661) 4.328 3.892 ( 0.263 1.572 -0.085) 1.596 3.948 ( 3.441 -0.738 0.736) 3.596 4.011 ( 0.578 3.989 -0.046) 4.031 4.097 ( 1.186 4.353 -0.729) 4.571 4.176 ( 0.442 4.556 -1.534) 4.828 4.246 ( 0.140 -0.498 1.729) 1.805 4.384 ( 1.539 3.681 2.094) 4.506 4.589 ( -0.288 0.846 0.133) 0.904 7.589 ( 0.198 -5.943 0.777) 5.997 7.800 ( 1.372 -9.663 -0.465) 9.771 7.994 ( 0.378 -2.281 -0.343) 2.337 8.226 ( -0.914 1.506 0.503) 1.832 8.398 ( -1.081 6.764 -1.496) 7.012 8.583 ( 1.741 -8.390 3.476) 9.247 8.784 ( -1.043 5.735 -2.672) 6.413 9.065 ( -0.609 4.294 0.526) 4.369 9.616 ( -1.773 4.321 -1.332) 4.857 9.660 ( -2.204 3.357 2.486) 4.723 9.947 ( -4.668 0.172 -1.530) 4.915 10.236 ( 3.214 -3.809 0.290) 4.993 10.626 ( -1.142 7.926 -4.257) 9.069 10.772 ( -1.346 5.326 2.954) 6.238 10.868 ( 9.081 3.877 -0.614) 9.893 11.056 ( 3.128 1.219 0.823) 3.457 17.115 ( -0.003 1.079 -0.168) 1.092 17.477 ( 0.440 -4.407 0.381) 4.446 17.832 ( 0.012 -3.615 -0.751) 3.693 17.862 ( 0.292 -4.810 0.699) 4.870 18.642 ( 0.054 -1.509 -0.150) 1.517 18.930 ( -2.208 -7.743 0.366) 8.060 19.361 ( -0.713 -3.965 0.280) 4.039 19.676 ( -0.763 -9.429 -0.029) 9.459 ======================= Grid point 75 (39/66) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -1.411 7.641 2.962) 8.316 1.217 ( 1.634 0.895 0.969) 2.100 1.250 ( -2.514 1.085 2.498) 3.706 1.299 ( -2.591 -1.613 1.029) 3.221 1.349 ( 3.799 -0.336 1.656) 4.157 1.414 ( 0.494 4.212 0.906) 4.337 1.495 ( 2.742 -0.935 2.081) 3.567 1.521 ( -2.197 5.455 -0.261) 5.886 1.585 ( 0.265 7.117 -3.235) 7.822 1.641 ( -1.847 10.298 -2.152) 10.681 1.663 ( 0.172 12.003 -1.121) 12.056 1.723 ( -1.567 4.589 -4.157) 6.387 1.781 ( 0.545 2.830 -3.664) 4.662 1.872 ( 1.144 3.819 -1.209) 4.166 1.885 ( 1.504 4.775 -0.336) 5.018 1.935 ( -0.287 3.214 0.479) 3.262 2.069 ( 0.548 5.487 0.247) 5.520 2.111 ( 0.942 3.737 3.208) 5.015 2.136 ( -0.466 6.693 2.996) 7.348 2.175 ( -0.144 5.339 1.090) 5.451 2.208 ( 0.029 3.241 0.013) 3.241 2.258 ( 2.578 0.669 -0.755) 2.768 2.268 ( 0.145 1.721 0.475) 1.791 2.302 ( -1.625 1.946 0.603) 2.606 2.376 ( -0.568 -2.361 -0.734) 2.536 2.387 ( -1.249 -0.335 0.006) 1.293 2.524 ( -2.823 -5.705 -2.371) 6.793 2.627 ( 1.857 -5.453 -1.006) 5.847 2.702 ( -0.784 -1.405 -0.436) 1.667 2.709 ( 1.198 0.424 0.143) 1.278 2.943 ( -0.368 3.115 -1.119) 3.330 3.149 ( 0.458 -0.707 1.187) 1.456 3.343 ( -1.055 2.771 -1.490) 3.318 3.439 ( 2.083 1.729 2.158) 3.462 3.519 ( -1.209 -0.078 -1.798) 2.168 3.572 ( -0.514 -0.129 -1.061) 1.186 3.654 ( 0.955 1.374 1.162) 2.038 3.694 ( -0.726 -0.414 -1.014) 1.314 3.848 ( 0.301 0.871 0.832) 1.242 3.881 ( -0.451 -0.277 -1.413) 1.509 3.970 ( 0.158 4.376 1.003) 4.493 4.009 ( 0.911 2.246 2.832) 3.727 4.149 ( 0.070 6.489 0.554) 6.513 4.209 ( -0.116 4.726 -0.100) 4.729 4.288 ( -0.311 5.756 -0.990) 5.849 4.304 ( -0.198 5.136 -0.603) 5.175 4.520 ( 0.174 6.666 0.689) 6.704 4.634 ( -0.074 3.193 0.054) 3.194 7.463 ( -0.279 -4.961 0.083) 4.970 7.620 ( 2.499 -10.421 1.963) 10.894 7.912 ( -1.804 -2.804 -2.296) 4.048 8.082 ( -3.952 -7.251 -4.871) 9.587 8.519 ( 4.171 3.254 5.910) 7.932 8.607 ( 3.532 1.029 5.970) 7.012 8.858 ( -3.454 6.469 -5.576) 9.212 9.109 ( -1.772 1.084 -1.460) 2.540 9.660 ( 0.387 4.369 -0.714) 4.444 9.762 ( 2.092 4.004 3.191) 5.531 9.906 ( -1.067 0.336 -1.875) 2.184 10.133 ( -0.457 -7.454 -0.448) 7.481 10.778 ( -0.118 7.438 -1.476) 7.584 10.857 ( -0.806 4.113 1.935) 4.616 10.988 ( 1.631 0.093 -2.278) 2.803 11.077 ( -0.623 -1.040 1.728) 2.111 17.150 ( -0.008 2.310 -0.080) 2.311 17.388 ( 0.036 -4.663 0.096) 4.664 17.768 ( -0.049 -2.379 -0.265) 2.394 17.781 ( 0.009 -3.057 0.238) 3.066 18.622 ( -0.003 -0.324 -0.058) 0.329 18.777 ( -0.028 -5.379 0.143) 5.381 19.302 ( 0.148 -1.574 0.225) 1.597 19.491 ( -0.101 -7.499 -0.109) 7.500 ======================= Grid point 76 (40/66) ======================= q-point: ( 0.20 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.103 7.788 3.319) 8.467 1.197 ( -1.575 5.422 3.905) 6.865 1.246 ( -3.068 2.737 4.718) 6.258 1.259 ( 1.595 -0.970 1.375) 2.318 1.392 ( 1.549 1.776 -2.094) 3.153 1.445 ( 1.644 9.002 -1.033) 9.209 1.483 ( -2.438 4.822 0.389) 5.417 1.539 ( -2.841 8.790 0.322) 9.244 1.594 ( 2.374 -0.584 0.620) 2.523 1.607 ( 1.214 5.096 -7.714) 9.325 1.656 ( -0.107 9.366 -0.385) 9.375 1.694 ( -0.750 4.315 -2.691) 5.140 1.779 ( -0.705 3.828 -2.691) 4.732 1.874 ( -1.221 2.962 -2.191) 3.881 1.899 ( 0.254 2.939 0.599) 3.011 1.966 ( 3.689 1.020 -0.616) 3.877 2.082 ( -1.354 6.407 1.928) 6.826 2.122 ( 0.700 0.455 -0.124) 0.844 2.142 ( 0.720 4.091 4.878) 6.407 2.160 ( -0.401 3.038 0.121) 3.067 2.210 ( -0.087 3.081 0.314) 3.098 2.263 ( -1.510 0.704 -1.228) 2.070 2.265 ( -0.650 2.942 2.259) 3.765 2.305 ( 1.420 0.304 -2.002) 2.473 2.361 ( -0.209 1.479 2.126) 2.599 2.384 ( 0.312 -1.641 -0.007) 1.671 2.483 ( -1.307 -3.450 -0.756) 3.766 2.636 ( 0.090 -4.295 -2.148) 4.803 2.731 ( 3.308 -1.085 -0.121) 3.484 2.769 ( 4.148 -0.306 -0.624) 4.206 2.952 ( 1.249 3.802 -0.697) 4.062 3.180 ( 2.364 -1.532 0.690) 2.901 3.333 ( 0.168 2.538 -0.490) 2.590 3.475 ( 1.180 -0.765 1.393) 1.979 3.489 ( -1.420 2.056 -2.059) 3.238 3.563 ( -0.328 -0.095 -0.517) 0.619 3.676 ( 1.242 0.608 1.180) 1.818 3.680 ( -0.674 0.368 -1.135) 1.371 3.846 ( -0.558 0.581 0.750) 1.101 3.864 ( -1.157 -0.047 -0.883) 1.456 3.960 ( -1.129 4.190 0.673) 4.392 4.002 ( -1.556 2.391 2.015) 3.493 4.127 ( -1.890 6.069 0.226) 6.360 4.189 ( -2.384 5.199 -0.555) 5.746 4.281 ( -0.183 6.399 -0.418) 6.415 4.295 ( -0.642 4.783 -0.105) 4.827 4.514 ( -0.778 6.690 0.474) 6.752 4.633 ( -0.081 3.183 0.155) 3.188 7.462 ( 0.067 -4.027 0.235) 4.034 7.661 ( 1.263 -10.360 -0.098) 10.437 7.892 ( -0.170 -2.762 -0.596) 2.831 8.032 ( -0.547 -6.189 -1.220) 6.332 8.602 ( 3.050 0.962 4.399) 5.439 8.656 ( 1.401 1.220 1.845) 2.618 8.791 ( -2.629 8.224 -3.923) 9.484 9.084 ( -0.473 0.456 -0.005) 0.657 9.697 ( 3.070 4.487 -0.931) 5.516 9.804 ( 1.776 3.463 1.571) 4.197 9.917 ( 2.515 -0.323 -1.159) 2.788 10.105 ( -2.402 -6.807 -0.174) 7.221 10.774 ( -0.217 7.777 -1.503) 7.924 10.840 ( -1.156 4.008 1.636) 4.481 10.991 ( -0.882 -0.019 -2.565) 2.713 11.043 ( -2.862 0.342 2.328) 3.705 17.150 ( 0.023 2.315 -0.072) 2.316 17.385 ( -0.342 -4.615 0.098) 4.629 17.767 ( -0.070 -2.268 -0.234) 2.281 17.781 ( -0.050 -2.980 0.246) 2.990 18.622 ( 0.022 -0.277 -0.060) 0.285 18.788 ( 0.971 -5.786 0.125) 5.868 19.305 ( 0.111 -1.951 0.093) 1.956 19.492 ( 0.115 -7.638 -0.024) 7.639 ======================= Grid point 77 (41/66) ======================= q-point: ( 0.40 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 2.443 8.531 4.916) 10.144 1.171 ( -2.993 7.103 6.796) 10.276 1.225 ( 2.896 10.591 2.966) 11.373 1.293 ( 1.690 0.716 -0.565) 1.920 1.361 ( -6.782 13.450 2.886) 15.337 1.410 ( -1.108 1.960 2.144) 3.109 1.467 ( 1.022 4.981 -4.320) 6.672 1.554 ( 3.885 7.297 -5.315) 9.827 1.596 ( -1.538 4.851 -2.146) 5.523 1.615 ( -2.552 5.211 -4.553) 7.376 1.662 ( 2.849 3.400 -5.163) 6.807 1.719 ( 0.353 2.228 2.178) 3.135 1.764 ( 0.627 1.670 -3.663) 4.075 1.851 ( -1.051 1.044 -1.336) 1.995 1.902 ( 0.116 2.937 2.336) 3.755 2.018 ( 0.389 1.912 -2.347) 3.052 2.047 ( -1.079 2.850 2.081) 3.690 2.115 ( -1.804 1.516 0.862) 2.509 2.152 ( -0.807 -4.533 -0.176) 4.607 2.155 ( 1.517 0.218 1.669) 2.266 2.197 ( -1.781 0.724 -0.442) 1.973 2.247 ( -0.389 0.321 -0.236) 0.557 2.267 ( 1.505 1.183 3.218) 3.744 2.323 ( 0.570 2.662 -0.594) 2.786 2.368 ( 0.315 2.829 1.616) 3.273 2.392 ( 0.720 0.621 1.402) 1.694 2.481 ( 1.011 -0.240 1.284) 1.652 2.639 ( 0.172 -2.789 -3.069) 4.150 2.782 ( 1.179 -0.342 0.292) 1.262 2.828 ( 1.936 -1.045 -1.955) 2.943 2.982 ( 1.682 2.744 0.486) 3.255 3.213 ( 0.833 -0.918 0.018) 1.240 3.347 ( 0.903 0.475 -0.063) 1.022 3.452 ( -1.381 0.063 -2.384) 2.756 3.503 ( 0.956 1.229 1.195) 1.963 3.562 ( 0.276 -0.213 0.196) 0.400 3.667 ( -0.800 1.783 -1.174) 2.279 3.697 ( 1.063 0.056 1.229) 1.625 3.838 ( -0.033 0.011 0.115) 0.120 3.845 ( -0.684 0.231 0.527) 0.894 3.931 ( -1.885 4.574 -0.607) 4.985 3.967 ( -1.808 3.225 0.512) 3.732 4.105 ( -0.177 5.216 -0.020) 5.219 4.136 ( -2.253 5.349 -0.075) 5.805 4.283 ( 0.285 6.321 0.219) 6.331 4.285 ( -0.359 4.777 0.139) 4.793 4.500 ( -0.587 7.345 0.227) 7.372 4.632 ( 0.018 2.950 0.283) 2.963 7.464 ( 0.179 -3.506 0.417) 3.535 7.655 ( -1.685 -9.284 -3.702) 10.136 7.903 ( 1.263 -1.767 1.490) 2.634 8.069 ( 3.808 -6.098 4.748) 8.616 8.592 ( -3.131 0.151 -3.190) 4.472 8.636 ( -3.709 2.000 -4.718) 6.325 8.810 ( 3.910 7.556 4.259) 9.514 9.096 ( 1.438 0.570 2.615) 3.039 9.741 ( 1.280 4.358 -1.499) 4.783 9.825 ( 0.168 2.119 -1.300) 2.492 9.972 ( 2.340 -1.734 0.310) 2.928 10.063 ( -1.295 -5.261 0.645) 5.456 10.777 ( 0.924 8.263 -1.524) 8.452 10.819 ( -1.051 3.768 0.548) 3.950 10.955 ( -3.104 0.411 0.866) 3.249 11.007 ( -0.191 2.400 -0.042) 2.407 17.150 ( 0.026 2.311 -0.059) 2.312 17.379 ( -0.245 -4.470 0.098) 4.478 17.766 ( 0.038 -2.211 -0.215) 2.222 17.780 ( -0.074 -2.826 0.287) 2.841 18.623 ( 0.040 -0.244 -0.061) 0.254 18.804 ( 0.591 -6.444 0.097) 6.471 19.305 ( -0.072 -2.285 -0.107) 2.289 19.495 ( 0.164 -8.022 0.107) 8.024 ======================= Grid point 78 (42/66) ======================= q-point: (-0.40 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -2.051 8.183 5.445) 10.041 1.136 ( 3.275 5.664 5.824) 8.759 1.239 ( -3.452 9.446 4.510) 11.022 1.306 ( -0.205 8.556 -1.189) 8.641 1.339 ( 4.172 6.255 0.560) 7.539 1.393 ( 1.629 4.623 2.053) 5.314 1.510 ( 2.587 6.687 -3.881) 8.153 1.534 ( -4.758 0.596 -3.170) 5.748 1.569 ( -1.059 8.030 -1.186) 8.186 1.631 ( 3.571 8.216 -7.679) 11.799 1.676 ( -1.682 -0.281 -1.558) 2.310 1.726 ( 1.832 1.847 -2.604) 3.680 1.793 ( 0.623 2.895 -1.892) 3.514 1.814 ( -2.034 1.624 0.238) 2.614 1.916 ( 0.951 1.938 2.187) 3.073 1.977 ( -3.993 3.224 -3.005) 5.947 2.042 ( 0.724 1.745 2.224) 2.918 2.090 ( 0.030 3.367 1.523) 3.696 2.143 ( -1.050 -2.249 1.363) 2.832 2.166 ( 0.330 -0.460 -0.243) 0.616 2.205 ( 1.591 -2.634 -0.625) 3.140 2.229 ( -0.602 2.072 1.633) 2.706 2.292 ( -1.655 5.941 -1.106) 6.265 2.314 ( 0.426 -1.013 1.543) 1.894 2.378 ( 0.652 1.918 1.561) 2.558 2.407 ( 0.569 0.982 1.510) 1.889 2.513 ( 2.162 -1.453 2.538) 3.637 2.633 ( -0.906 -2.393 -4.192) 4.911 2.767 ( -2.224 0.313 0.262) 2.261 2.824 ( -2.489 -1.613 -1.889) 3.517 2.995 ( -0.591 1.356 0.475) 1.554 3.206 ( -1.612 -0.726 -0.071) 1.769 3.357 ( 0.519 0.725 0.728) 1.151 3.428 ( -1.494 1.748 -2.439) 3.352 3.520 ( 0.910 -0.252 0.601) 1.119 3.572 ( 0.643 -0.426 0.164) 0.789 3.650 ( -0.882 2.512 -0.891) 2.807 3.712 ( 0.259 -0.577 1.002) 1.185 3.835 ( -0.135 0.718 0.343) 0.807 3.857 ( 1.525 -0.772 0.184) 1.719 3.915 ( 0.871 5.661 -0.555) 5.755 3.950 ( 0.049 3.320 0.530) 3.362 4.101 ( 0.330 5.558 -0.061) 5.568 4.151 ( 2.803 4.503 -0.039) 5.304 4.284 ( 0.242 4.390 0.303) 4.407 4.289 ( 0.398 6.488 0.031) 6.500 4.496 ( 0.258 7.730 0.240) 7.738 4.633 ( 0.086 2.843 0.279) 2.858 7.469 ( 0.230 -4.178 0.851) 4.270 7.613 ( -2.190 -8.731 -3.740) 9.748 7.932 ( 1.450 -1.240 2.134) 2.863 8.139 ( 2.703 -6.885 4.405) 8.609 8.527 ( -3.373 0.327 -2.793) 4.391 8.559 ( -3.365 3.421 -3.708) 6.064 8.879 ( 2.783 5.959 2.430) 7.011 9.123 ( 1.143 0.999 2.387) 2.829 9.743 ( -0.842 4.749 -1.414) 5.026 9.783 ( -4.182 1.770 -1.228) 4.704 9.983 ( -1.126 -1.994 0.185) 2.297 10.078 ( 2.369 -5.159 0.568) 5.705 10.789 ( -0.517 6.345 -1.553) 6.552 10.835 ( 3.850 5.124 -0.002) 6.410 10.904 ( -2.062 2.340 1.309) 3.382 11.029 ( 2.029 1.086 0.091) 2.303 17.151 ( -0.007 2.303 -0.059) 2.303 17.378 ( 0.182 -4.424 0.098) 4.429 17.768 ( 0.077 -2.308 -0.252) 2.323 17.779 ( 0.021 -2.786 0.323) 2.805 18.623 ( -0.034 -0.243 -0.061) 0.253 18.804 ( -0.554 -6.477 0.097) 6.502 19.303 ( -0.157 -2.135 -0.105) 2.143 19.496 ( -0.011 -8.110 0.104) 8.111 ======================= Grid point 79 (43/66) ======================= q-point: (-0.20 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -1.400 8.020 4.304) 9.209 1.199 ( 0.404 5.258 3.774) 6.485 1.224 ( 4.167 -0.526 3.986) 5.790 1.288 ( -0.354 4.278 -0.023) 4.293 1.379 ( -0.659 4.861 0.028) 4.906 1.423 ( -3.420 -1.957 -1.947) 4.395 1.466 ( 1.372 2.538 -0.600) 2.947 1.548 ( 1.408 10.669 0.953) 10.803 1.583 ( 0.467 6.585 -1.590) 6.791 1.635 ( -0.042 3.663 -1.773) 4.070 1.666 ( -0.720 9.802 -3.925) 10.583 1.740 ( -0.131 3.603 -1.869) 4.061 1.772 ( 0.127 1.183 -3.946) 4.121 1.830 ( 2.083 5.107 -1.076) 5.620 1.903 ( -2.527 3.746 -1.658) 4.813 1.933 ( 0.230 2.536 0.887) 2.696 2.074 ( 1.377 4.768 1.624) 5.222 2.101 ( -1.329 4.198 3.299) 5.502 2.123 ( 1.941 1.773 1.531) 3.042 2.178 ( -0.904 1.297 0.169) 1.589 2.209 ( 1.019 2.684 0.336) 2.890 2.233 ( -1.329 4.594 -0.665) 4.828 2.257 ( 0.748 2.011 1.005) 2.369 2.323 ( -0.316 -1.090 -0.404) 1.205 2.383 ( -0.188 1.274 0.807) 1.520 2.408 ( -0.593 -1.279 0.662) 1.558 2.552 ( 1.284 -3.989 1.905) 4.603 2.605 ( -1.183 -4.315 -4.778) 6.546 2.722 ( -2.261 0.714 0.100) 2.373 2.756 ( -4.009 -1.731 -0.719) 4.425 2.967 ( -1.937 1.562 -0.743) 2.596 3.167 ( -2.102 -0.267 0.756) 2.249 3.363 ( -0.551 1.290 -0.823) 1.627 3.410 ( 0.472 2.957 0.333) 3.012 3.530 ( 0.042 -0.676 -0.597) 0.903 3.578 ( -0.038 -0.278 -0.726) 0.778 3.643 ( 0.192 2.208 0.448) 2.261 3.707 ( -0.643 -0.615 -0.352) 0.957 3.839 ( 0.518 1.116 0.504) 1.330 3.879 ( 0.701 -0.631 -1.167) 1.500 3.952 ( 1.827 4.589 0.990) 5.037 3.972 ( 2.349 2.901 2.189) 4.327 4.125 ( 1.911 6.110 0.209) 6.406 4.197 ( 1.698 4.517 -0.321) 4.836 4.289 ( 0.173 5.202 -0.339) 5.216 4.299 ( 0.650 5.509 -0.293) 5.555 4.508 ( 0.889 7.361 0.510) 7.432 4.635 ( 0.032 2.972 0.154) 2.977 7.470 ( -0.239 -5.047 0.409) 5.069 7.591 ( 0.238 -9.429 -0.409) 9.441 7.941 ( -0.731 -2.114 -0.735) 2.354 8.146 ( -2.054 -7.522 -1.437) 7.928 8.482 ( -0.612 2.359 0.824) 2.573 8.547 ( 1.986 2.329 3.781) 4.865 8.900 ( -0.631 5.737 -2.058) 6.128 9.132 ( -0.415 1.456 0.299) 1.544 9.691 ( -3.548 3.357 -1.978) 5.270 9.742 ( -0.142 4.344 2.183) 4.864 9.944 ( -2.593 -0.544 -0.782) 2.762 10.121 ( 1.760 -6.704 -0.146) 6.933 10.781 ( -0.197 6.892 -1.464) 7.049 10.871 ( -0.814 3.771 2.767) 4.747 10.929 ( 4.562 2.001 -2.467) 5.559 11.066 ( 1.618 -0.458 1.053) 1.984 17.150 ( -0.026 2.302 -0.072) 2.303 17.384 ( 0.360 -4.539 0.099) 4.554 17.768 ( 0.031 -2.393 -0.277) 2.410 17.780 ( 0.066 -2.949 0.288) 2.963 18.622 ( -0.019 -0.279 -0.060) 0.286 18.788 ( -0.991 -5.843 0.125) 5.928 19.301 ( -0.035 -1.690 0.092) 1.693 19.494 ( -0.169 -7.792 -0.022) 7.794 ======================= Grid point 80 (44/66) ======================= q-point: ( 0.00 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -1.043 1.833 1.593) 2.643 1.191 ( -0.006 -2.008 0.876) 2.191 1.244 ( -0.234 -0.047 3.192) 3.201 1.280 ( -0.186 -2.295 4.858) 5.376 1.354 ( 0.892 3.712 4.769) 6.109 1.436 ( 1.306 -2.839 4.212) 5.245 1.519 ( 0.739 3.101 -1.810) 3.666 1.559 ( -0.833 -0.376 -0.948) 1.317 1.707 ( -0.859 4.302 -6.921) 8.194 1.748 ( -0.246 -0.042 -4.907) 4.913 1.789 ( 0.364 3.962 -4.770) 6.212 1.864 ( 0.280 -1.762 -4.750) 5.074 1.930 ( -0.077 8.551 -0.590) 8.572 1.957 ( -1.167 7.283 0.394) 7.386 2.003 ( 0.840 7.366 0.123) 7.415 2.035 ( 0.075 5.166 0.058) 5.166 2.107 ( -1.900 -0.704 0.093) 2.028 2.184 ( -0.319 -1.774 -0.316) 1.830 2.211 ( -1.501 1.221 1.325) 2.346 2.228 ( 2.097 -0.133 0.889) 2.282 2.248 ( 4.422 1.508 1.713) 4.976 2.272 ( 0.213 -1.176 0.510) 1.299 2.303 ( -2.127 3.991 0.885) 4.608 2.324 ( 0.203 1.492 0.217) 1.521 2.341 ( -2.900 -1.558 2.967) 4.432 2.394 ( 0.981 -0.718 -0.111) 1.220 2.403 ( -0.882 -2.618 -0.660) 2.840 2.478 ( 2.114 -7.351 -0.716) 7.683 2.671 ( -0.630 -0.740 -0.405) 1.053 2.686 ( 0.288 -1.804 -0.035) 1.827 3.003 ( 0.103 3.261 -0.366) 3.283 3.088 ( -0.056 -4.425 -0.021) 4.425 3.388 ( -0.338 1.896 -0.505) 1.991 3.426 ( 0.376 -1.739 0.207) 1.792 3.549 ( -0.296 1.766 -0.459) 1.848 3.571 ( -0.284 -0.407 -0.461) 0.677 3.677 ( 0.138 0.717 0.028) 0.731 3.687 ( -0.316 -0.328 -0.550) 0.715 3.860 ( 0.184 0.394 -0.105) 0.448 3.869 ( -0.036 -0.545 -0.501) 0.742 4.045 ( 0.213 2.404 1.412) 2.797 4.056 ( 0.446 1.381 1.845) 2.347 4.254 ( 0.068 3.264 0.353) 3.283 4.275 ( 0.067 1.243 0.156) 1.254 4.388 ( -0.182 3.228 -0.137) 3.236 4.397 ( -0.144 2.467 -0.553) 2.532 4.645 ( -0.019 4.403 -0.130) 4.405 4.683 ( 0.007 0.743 -0.064) 0.746 7.400 ( 0.593 -0.679 0.607) 1.087 7.449 ( 1.611 -5.529 1.296) 5.903 7.885 ( -2.217 0.621 -2.919) 3.717 7.945 ( -2.899 -5.124 -3.763) 6.987 8.578 ( 3.373 2.413 5.632) 6.995 8.613 ( 3.109 -0.802 5.299) 6.196 8.991 ( -2.494 5.973 -3.827) 7.520 9.089 ( -2.199 -3.075 -2.678) 4.633 9.770 ( 1.308 5.784 0.698) 5.971 9.824 ( 1.812 1.407 2.397) 3.318 9.905 ( -1.169 0.025 -1.571) 1.958 9.974 ( -0.869 -7.061 -1.369) 7.245 10.902 ( 0.018 3.858 0.021) 3.858 10.922 ( -0.285 1.899 0.327) 1.948 10.987 ( 0.528 0.648 -0.946) 1.263 11.037 ( -0.228 -2.807 0.790) 2.925 17.211 ( -0.002 3.517 -0.029) 3.517 17.293 ( 0.006 -4.360 0.006) 4.360 17.735 ( -0.016 -0.749 0.009) 0.749 17.739 ( 0.011 -1.094 0.009) 1.095 18.633 ( -0.003 1.462 -0.012) 1.462 18.685 ( -0.006 -3.490 0.035) 3.490 19.299 ( 0.031 1.424 0.051) 1.425 19.363 ( -0.022 -4.716 -0.019) 4.716 ======================= Grid point 81 (45/66) ======================= q-point: ( 0.20 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 3.312 4.706 2.250) 6.179 1.227 ( 3.135 -1.129 0.342) 3.349 1.252 ( 0.936 0.650 4.110) 4.265 1.304 ( 2.582 0.490 3.475) 4.357 1.387 ( 1.909 1.328 4.815) 5.347 1.480 ( 3.885 -4.216 4.740) 7.439 1.548 ( 2.248 2.274 -1.799) 3.669 1.572 ( 2.677 0.895 -1.676) 3.282 1.692 ( -0.719 4.589 -7.131) 8.511 1.737 ( -1.043 0.623 -5.051) 5.195 1.781 ( -1.009 4.936 -4.970) 7.077 1.866 ( -4.491 7.297 -0.718) 8.598 1.886 ( -0.964 2.107 -3.231) 3.976 1.916 ( -2.955 6.644 0.109) 7.272 1.977 ( -3.160 2.900 -0.860) 4.374 2.005 ( -2.954 4.629 0.249) 5.497 2.065 ( -1.744 -3.519 0.177) 3.931 2.113 ( -4.598 -6.421 0.160) 7.899 2.151 ( -4.974 -2.094 0.645) 5.435 2.198 ( -3.816 -5.114 2.588) 6.886 2.230 ( -1.493 4.089 1.594) 4.636 2.284 ( -0.075 1.570 2.483) 2.939 2.327 ( -0.885 4.132 0.933) 4.327 2.337 ( 4.714 3.672 -0.877) 6.039 2.361 ( 0.566 -0.770 0.041) 0.956 2.423 ( 2.234 2.113 1.609) 3.470 2.452 ( 4.683 -0.177 -0.088) 4.687 2.516 ( 2.056 -6.134 -2.503) 6.937 2.698 ( 3.249 -0.808 0.258) 3.358 2.725 ( 3.357 -2.861 -0.095) 4.412 3.016 ( 1.083 3.216 -0.472) 3.426 3.103 ( 1.504 -4.891 -0.045) 5.117 3.380 ( -0.450 2.150 -0.210) 2.207 3.426 ( -0.434 -2.383 -0.201) 2.431 3.544 ( -0.124 1.891 -0.188) 1.904 3.565 ( -0.301 -0.253 -0.189) 0.436 3.684 ( 0.521 0.274 -0.075) 0.594 3.686 ( 0.418 0.055 -0.202) 0.468 3.856 ( -0.664 0.294 -0.079) 0.730 3.861 ( -0.791 -0.190 -0.501) 0.955 4.035 ( -1.149 2.461 1.184) 2.963 4.047 ( -1.232 1.260 1.442) 2.277 4.232 ( -2.039 3.544 0.083) 4.089 4.259 ( -1.973 1.136 -0.074) 2.278 4.381 ( -0.445 3.241 -0.058) 3.272 4.390 ( -0.374 2.532 -0.348) 2.583 4.641 ( -0.398 4.513 -0.030) 4.531 4.680 ( -0.253 0.660 0.037) 0.707 7.419 ( 1.148 0.276 0.065) 1.183 7.484 ( 1.673 -6.086 -0.089) 6.312 7.865 ( 0.317 0.459 -0.854) 1.020 7.916 ( 0.241 -4.383 -1.052) 4.514 8.630 ( 1.189 1.583 3.052) 3.638 8.658 ( 1.023 -0.897 2.352) 2.717 8.951 ( -1.042 6.726 -1.959) 7.083 9.056 ( -0.620 -3.255 -0.886) 3.430 9.805 ( 1.966 5.890 -0.390) 6.222 9.865 ( 1.503 2.519 1.101) 3.133 9.897 ( 1.101 -1.679 -0.583) 2.091 9.956 ( -0.782 -6.965 -0.920) 7.069 10.897 ( -0.553 3.428 0.038) 3.473 10.912 ( -0.707 2.559 0.155) 2.660 10.983 ( -0.901 0.267 -0.769) 1.214 11.025 ( -0.955 -2.180 0.736) 2.491 17.210 ( -0.023 3.472 -0.024) 3.472 17.292 ( -0.164 -4.278 0.010) 4.281 17.735 ( 0.041 -0.690 -0.000) 0.691 17.739 ( 0.067 -1.082 0.021) 1.084 18.635 ( 0.127 1.549 -0.012) 1.554 18.689 ( 0.391 -3.690 0.032) 3.711 19.297 ( -0.197 1.329 0.024) 1.343 19.361 ( -0.167 -4.772 -0.000) 4.775 ======================= Grid point 82 (46/66) ======================= q-point: ( 0.40 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 1.287 5.591 2.614) 6.305 1.261 ( 0.369 1.846 2.809) 3.381 1.300 ( 3.623 0.794 3.017) 4.781 1.365 ( 1.576 -3.267 4.061) 5.445 1.442 ( 6.036 8.501 3.386) 10.962 1.553 ( 2.559 1.182 -0.298) 2.834 1.592 ( -5.075 3.373 -0.999) 6.175 1.634 ( 2.368 0.118 -0.592) 2.444 1.645 ( 2.590 5.296 -2.897) 6.569 1.704 ( -2.649 1.322 -5.428) 6.183 1.757 ( -0.648 3.154 -2.886) 4.324 1.787 ( -0.988 5.378 -4.282) 6.945 1.825 ( -5.468 1.743 -1.546) 5.944 1.877 ( -1.375 2.200 -1.151) 2.838 1.915 ( -0.603 -2.428 -1.589) 2.964 1.986 ( -0.183 -0.212 -0.387) 0.478 2.041 ( -1.105 -3.186 0.407) 3.397 2.058 ( -2.299 -1.784 3.154) 4.292 2.075 ( -2.316 -4.694 -1.270) 5.386 2.131 ( -1.927 -4.532 1.328) 5.100 2.238 ( 0.985 4.303 2.131) 4.902 2.277 ( -0.925 3.526 1.358) 3.890 2.298 ( -1.229 1.372 2.122) 2.810 2.353 ( -0.431 -2.872 1.248) 3.161 2.408 ( 2.411 4.726 -0.559) 5.335 2.463 ( 1.513 2.759 0.049) 3.148 2.510 ( 1.143 1.610 -0.949) 2.191 2.550 ( 1.551 -4.757 -1.752) 5.302 2.754 ( 1.714 -1.084 0.514) 2.092 2.775 ( 1.572 -2.871 -0.469) 3.307 3.034 ( 0.755 3.121 -0.393) 3.235 3.128 ( 0.835 -5.539 -0.279) 5.609 3.376 ( 0.112 1.887 0.321) 1.917 3.417 ( -0.265 -2.081 -0.288) 2.117 3.544 ( 0.135 1.617 0.101) 1.626 3.563 ( 0.053 -0.226 0.142) 0.272 3.692 ( 0.306 0.651 -0.285) 0.774 3.699 ( 0.625 -0.067 0.239) 0.673 3.842 ( -0.556 0.300 -0.301) 0.700 3.847 ( -0.548 -0.123 0.080) 0.567 4.013 ( -1.115 2.535 0.370) 2.794 4.022 ( -1.270 1.542 0.484) 2.056 4.200 ( -0.937 3.150 -0.132) 3.289 4.216 ( -1.932 1.754 -0.199) 2.617 4.375 ( -0.142 3.261 0.089) 3.266 4.387 ( -0.003 2.448 -0.041) 2.448 4.634 ( -0.214 4.655 0.101) 4.661 4.676 ( -0.148 0.543 0.165) 0.587 7.430 ( 0.003 0.550 -0.956) 1.103 7.495 ( -0.583 -5.644 -2.461) 6.185 7.893 ( 2.372 1.102 2.279) 3.469 7.952 ( 3.132 -4.539 3.243) 6.397 8.611 ( -2.777 1.418 -2.155) 3.790 8.640 ( -2.772 -1.047 -2.678) 3.994 8.965 ( 2.177 6.727 2.318) 7.441 9.070 ( 1.715 -3.208 2.316) 4.313 9.828 ( 0.538 3.812 -2.039) 4.357 9.862 ( -1.470 1.224 -2.274) 2.972 9.933 ( 1.584 -1.681 1.582) 2.799 9.957 ( 0.953 -4.235 0.711) 4.399 10.887 ( -0.417 2.714 0.110) 2.748 10.905 ( 0.107 2.727 -0.380) 2.755 10.959 ( -1.416 1.291 0.221) 1.929 11.012 ( -0.300 -1.816 0.166) 1.848 17.210 ( -0.011 3.390 -0.016) 3.390 17.289 ( -0.108 -4.127 0.016) 4.128 17.736 ( 0.043 -0.637 -0.015) 0.639 17.740 ( 0.029 -1.033 0.040) 1.035 18.637 ( 0.086 1.676 -0.012) 1.678 18.695 ( 0.241 -4.005 0.027) 4.013 19.294 ( -0.152 1.263 -0.020) 1.272 19.358 ( -0.084 -4.934 0.029) 4.935 ======================= Grid point 83 (47/66) ======================= q-point: (-0.40 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -0.446 4.068 2.885) 5.007 1.253 ( -1.359 3.818 2.590) 4.810 1.348 ( -0.642 -0.075 3.881) 3.935 1.367 ( 0.403 -1.439 5.989) 6.173 1.415 ( -8.356 6.064 1.322) 10.409 1.511 ( -9.153 -2.735 -2.429) 9.857 1.537 ( 1.133 5.722 -2.085) 6.194 1.616 ( -0.780 -1.598 -0.241) 1.794 1.701 ( 4.081 6.748 -2.714) 8.340 1.743 ( 5.871 6.076 -2.144) 8.717 1.767 ( -1.619 3.575 -4.515) 5.982 1.789 ( 1.091 2.952 -4.235) 5.276 1.837 ( 5.308 1.245 -0.975) 5.538 1.865 ( 1.497 3.436 -2.027) 4.261 1.928 ( 1.854 -2.779 -2.098) 3.945 1.986 ( 0.181 2.584 0.161) 2.595 2.032 ( 0.311 -1.982 0.656) 2.111 2.046 ( 2.210 -4.995 2.060) 5.838 2.071 ( 1.587 -3.720 0.511) 4.076 2.138 ( 2.114 -5.167 0.858) 5.648 2.242 ( -0.900 4.689 1.667) 5.057 2.265 ( -0.200 3.907 1.522) 4.198 2.299 ( 1.222 -0.164 2.768) 3.031 2.354 ( 0.276 -2.454 0.720) 2.573 2.420 ( -0.845 3.855 -0.152) 3.949 2.466 ( -1.335 2.827 0.447) 3.158 2.498 ( -2.176 -0.038 -1.743) 2.788 2.552 ( -1.647 -4.143 -1.619) 4.743 2.748 ( -1.860 -0.808 0.581) 2.109 2.770 ( -2.111 -2.664 -0.505) 3.436 3.035 ( -0.706 3.031 -0.384) 3.136 3.127 ( -0.843 -5.320 -0.269) 5.393 3.384 ( 0.539 1.612 0.416) 1.750 3.417 ( 0.062 -1.527 -0.393) 1.578 3.548 ( 0.209 1.525 0.089) 1.542 3.567 ( 0.366 -0.409 0.134) 0.565 3.689 ( -0.542 1.169 -0.312) 1.325 3.704 ( -0.158 -0.404 0.269) 0.510 3.841 ( 0.440 0.244 -0.396) 0.640 3.848 ( 0.648 -0.333 0.194) 0.754 4.006 ( 0.582 2.519 0.277) 2.600 4.010 ( 0.167 1.865 0.544) 1.950 4.199 ( 0.961 3.256 -0.129) 3.397 4.219 ( 1.968 1.459 -0.172) 2.456 4.377 ( 0.347 3.342 0.086) 3.361 4.389 ( 0.259 2.397 -0.041) 2.411 4.634 ( 0.215 4.680 0.102) 4.686 4.676 ( 0.144 0.530 0.165) 0.573 7.419 ( -1.002 -0.222 -0.671) 1.226 7.467 ( -1.924 -4.874 -2.364) 5.749 7.933 ( 1.270 1.597 2.408) 3.156 8.004 ( 1.659 -5.278 3.109) 6.346 8.554 ( -2.640 1.740 -2.127) 3.811 8.583 ( -2.541 -0.610 -2.405) 3.552 9.008 ( 1.900 5.939 1.908) 6.521 9.104 ( 1.496 -2.949 2.118) 3.927 9.818 ( -2.882 2.051 -2.308) 4.223 9.826 ( -0.732 2.038 -1.133) 2.444 9.945 ( -0.304 -1.083 0.850) 1.409 9.977 ( 0.895 -3.901 0.501) 4.033 10.886 ( 0.358 2.927 0.092) 2.950 10.916 ( 0.783 0.376 -0.643) 1.081 10.944 ( 0.114 3.913 0.521) 3.949 11.017 ( 0.716 -2.279 0.148) 2.393 17.210 ( 0.016 3.385 -0.016) 3.385 17.289 ( 0.097 -4.116 0.016) 4.117 17.736 ( -0.019 -0.660 -0.018) 0.660 17.740 ( -0.046 -1.020 0.043) 1.022 18.637 ( -0.082 1.676 -0.012) 1.678 18.696 ( -0.233 -4.011 0.027) 4.018 19.293 ( 0.103 1.315 -0.019) 1.319 19.359 ( 0.117 -4.977 0.029) 4.978 ======================= Grid point 84 (48/66) ======================= q-point: (-0.20 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -3.268 2.666 1.962) 4.651 1.229 ( -2.061 0.505 1.581) 2.646 1.269 ( -3.852 1.884 3.631) 5.619 1.322 ( -4.297 -2.326 4.946) 6.953 1.361 ( -2.479 1.272 2.389) 3.670 1.414 ( 0.857 -1.690 3.110) 3.642 1.526 ( -1.129 3.979 -2.280) 4.723 1.588 ( -1.897 -1.577 -1.115) 2.707 1.728 ( -0.691 3.966 -4.974) 6.400 1.749 ( 0.190 0.575 -4.096) 4.141 1.783 ( 0.003 3.514 -5.259) 6.325 1.869 ( 0.134 -0.789 -4.637) 4.706 1.884 ( 5.743 11.170 -0.489) 12.570 1.941 ( 4.383 5.508 0.255) 7.044 1.964 ( 0.783 6.976 -0.802) 7.066 2.011 ( 2.299 4.963 0.100) 5.471 2.078 ( 4.056 -2.611 1.060) 4.939 2.114 ( 5.773 -5.509 -1.260) 8.079 2.136 ( 4.377 -2.237 1.740) 5.215 2.191 ( 2.867 -4.337 0.603) 5.234 2.229 ( -0.085 3.301 3.363) 4.713 2.262 ( 0.008 3.277 2.453) 4.094 2.321 ( -0.119 1.741 -0.033) 1.745 2.352 ( -0.655 0.848 -0.401) 1.144 2.390 ( -2.177 1.760 1.544) 3.197 2.420 ( -3.122 1.365 1.555) 3.746 2.451 ( -2.147 -4.119 -0.638) 4.688 2.489 ( -4.409 -5.576 -2.824) 7.649 2.707 ( -2.326 -0.996 0.647) 2.612 2.714 ( -3.262 -1.653 -0.568) 3.701 3.014 ( -1.193 3.301 -0.439) 3.537 3.104 ( -1.426 -4.744 -0.056) 4.954 3.391 ( 0.141 1.430 -0.226) 1.455 3.418 ( 0.279 -1.071 -0.166) 1.119 3.551 ( 0.090 1.551 -0.171) 1.563 3.573 ( 0.177 -0.539 -0.222) 0.610 3.679 ( -0.388 1.195 -0.091) 1.260 3.696 ( -0.576 -0.546 -0.286) 0.844 3.852 ( 0.631 0.409 -0.336) 0.824 3.862 ( 0.734 -0.657 -0.246) 1.015 4.028 ( 1.348 2.187 1.224) 2.846 4.032 ( 1.800 1.886 1.458) 2.987 4.231 ( 2.006 3.545 0.082) 4.074 4.258 ( 1.810 1.000 -0.061) 2.069 4.386 ( 0.429 3.218 -0.018) 3.246 4.395 ( 0.285 2.505 -0.365) 2.547 4.641 ( 0.415 4.535 -0.028) 4.554 4.680 ( 0.243 0.655 0.036) 0.699 7.402 ( -0.726 -1.044 0.133) 1.278 7.439 ( -0.698 -4.745 -0.211) 4.801 7.928 ( -1.739 1.222 -1.040) 2.366 7.999 ( -2.139 -5.631 -1.295) 6.161 8.534 ( 0.721 2.378 2.343) 3.415 8.568 ( 1.081 -0.568 2.508) 2.790 9.022 ( -0.489 5.686 -1.304) 5.854 9.116 ( -0.400 -2.918 -0.485) 2.985 9.772 ( -1.542 4.121 -0.641) 4.447 9.812 ( -0.417 1.431 0.743) 1.665 9.929 ( -1.238 -0.199 -0.340) 1.299 9.984 ( -0.141 -5.593 -0.575) 5.624 10.896 ( 0.589 3.559 0.049) 3.608 10.922 ( 0.153 0.812 0.253) 0.865 10.966 ( 1.664 2.533 -0.659) 3.102 11.032 ( 0.719 -2.799 0.518) 2.935 17.210 ( 0.023 3.464 -0.024) 3.464 17.291 ( 0.167 -4.260 0.010) 4.263 17.736 ( -0.049 -0.725 -0.003) 0.727 17.739 ( -0.063 -1.062 0.024) 1.064 18.635 ( -0.128 1.550 -0.012) 1.555 18.689 ( -0.396 -3.699 0.032) 3.720 19.297 ( 0.214 1.416 0.023) 1.432 19.362 ( 0.155 -4.843 0.000) 4.846 ======================= Grid point 110 (49/66) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.000 0.000 -0.000) 0.000 0.444 ( -0.000 0.000 -0.000) 0.000 0.489 ( -0.000 0.000 0.000) 0.000 0.525 ( -0.000 0.000 0.000) 0.000 0.946 ( -0.000 0.000 -0.000) 0.000 1.026 ( -0.000 0.000 0.000) 0.000 1.057 ( -0.000 0.000 0.000) 0.000 1.104 ( -0.000 0.000 0.000) 0.000 1.132 ( -0.000 0.000 -0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.473 ( -0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.597 ( -0.000 0.000 0.000) 0.000 1.641 ( -0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.003 ( -0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.080 ( -0.000 0.000 0.000) 0.000 2.232 ( -0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.374 ( -0.000 0.000 0.000) 0.000 2.412 ( -0.000 0.000 0.000) 0.000 2.475 ( -0.000 0.000 0.000) 0.000 2.477 ( -0.000 0.000 0.000) 0.000 2.833 ( -0.000 0.000 0.000) 0.000 3.006 ( -0.000 0.000 0.000) 0.000 3.220 ( -0.000 0.000 0.000) 0.000 3.462 ( -0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.561 ( -0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.646 ( -0.000 0.000 0.000) 0.000 3.791 ( -0.000 0.000 0.000) 0.000 3.875 ( -0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 3.972 ( -0.000 0.000 0.000) 0.000 4.070 ( -0.000 0.000 0.000) 0.000 4.190 ( -0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.678 ( -0.000 0.000 0.000) 0.000 4.760 ( -0.000 0.000 0.000) 0.000 7.804 ( -0.000 0.000 -0.000) 0.000 7.806 ( 0.000 0.000 0.000) 0.000 7.928 ( 0.000 0.000 0.000) 0.000 7.937 ( -0.000 0.000 -0.000) 0.000 8.081 ( -0.000 0.000 0.000) 0.000 8.245 ( 0.000 0.000 0.000) 0.000 9.106 ( 0.000 0.000 0.000) 0.000 9.328 ( -0.000 0.000 0.000) 0.000 9.360 ( -0.000 0.000 0.000) 0.000 9.396 ( 0.000 0.000 0.000) 0.000 9.700 ( -0.000 0.000 0.000) 0.000 9.708 ( 0.000 0.000 0.000) 0.000 10.345 ( -0.000 0.000 0.000) 0.000 10.700 ( -0.000 0.000 0.000) 0.000 10.908 ( -0.000 0.000 0.000) 0.000 11.090 ( 0.000 0.000 0.000) 0.000 17.102 ( -0.000 0.000 0.000) 0.000 17.681 ( -0.000 0.000 0.000) 0.000 17.980 ( 0.000 0.000 0.000) 0.000 18.133 ( 0.000 0.000 0.000) 0.000 18.737 ( -0.000 0.000 0.000) 0.000 19.313 ( 0.000 0.000 0.000) 0.000 19.730 ( -0.000 0.000 0.000) 0.000 20.058 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 112 (50/66) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 10.655 0.000 4.034) 11.393 0.576 ( 8.798 0.000 -4.161) 9.732 0.578 ( 10.589 0.000 -10.162) 14.676 0.632 ( 10.323 0.000 10.693) 14.863 0.976 ( 2.815 0.000 -1.726) 3.302 1.031 ( -2.878 0.000 -5.682) 6.369 1.069 ( 0.489 0.000 1.753) 1.820 1.123 ( 7.882 0.000 2.929) 8.409 1.196 ( 5.483 0.000 -2.264) 5.932 1.218 ( -3.366 0.000 -2.310) 4.083 1.320 ( 5.221 0.000 3.865) 6.497 1.369 ( -8.889 0.000 2.874) 9.342 1.433 ( 0.726 0.000 -3.257) 3.337 1.465 ( -3.523 0.000 -3.841) 5.212 1.592 ( -4.808 0.000 2.581) 5.457 1.685 ( -0.112 0.000 1.711) 1.715 1.735 ( 6.967 0.000 -0.900) 7.025 1.768 ( 3.115 0.000 1.511) 3.462 1.807 ( -1.903 0.000 0.935) 2.120 1.864 ( 0.415 0.000 -0.658) 0.778 1.933 ( -6.980 0.000 0.770) 7.022 2.015 ( 0.893 0.000 0.042) 0.894 2.050 ( -4.490 0.000 -1.647) 4.782 2.053 ( 3.687 0.000 0.004) 3.687 2.122 ( -10.026 0.000 2.784) 10.405 2.316 ( -4.118 0.000 3.419) 5.352 2.361 ( -5.413 0.000 -0.519) 5.438 2.431 ( -2.574 0.000 -0.060) 2.575 2.446 ( 4.863 0.000 -0.908) 4.947 2.483 ( 0.493 0.000 -0.002) 0.493 2.804 ( -3.735 0.000 -0.145) 3.738 2.945 ( -4.539 0.000 -4.581) 6.449 3.284 ( 5.392 0.000 2.314) 5.868 3.393 ( -2.553 0.000 -5.938) 6.464 3.563 ( 0.211 0.000 0.067) 0.221 3.577 ( 1.837 0.000 7.332) 7.558 3.588 ( -0.008 0.000 -0.093) 0.093 3.641 ( 1.061 0.000 2.431) 2.653 3.647 ( 0.026 0.000 0.028) 0.038 3.793 ( 0.212 0.000 -0.001) 0.212 3.835 ( -0.335 0.000 2.258) 2.283 3.955 ( 0.509 0.000 -1.133) 1.242 4.045 ( 3.370 0.000 -1.806) 3.824 4.069 ( 0.468 0.000 0.329) 0.572 4.184 ( -0.926 0.000 -2.894) 3.038 4.476 ( 7.448 0.000 3.709) 8.321 4.585 ( -4.644 0.000 -3.221) 5.651 4.826 ( 2.770 0.000 -4.343) 5.151 7.786 ( -0.974 0.000 -0.804) 1.263 7.821 ( 0.839 0.000 1.614) 1.819 7.904 ( -1.761 0.000 -1.731) 2.469 7.947 ( 0.305 0.000 0.923) 0.972 8.033 ( -3.614 0.000 -7.926) 8.711 8.319 ( 6.842 0.000 14.035) 15.613 9.041 ( -7.925 0.000 -9.247) 12.178 9.331 ( 0.230 0.000 0.041) 0.234 9.363 ( 0.294 0.000 -0.113) 0.315 9.399 ( 0.256 0.000 0.072) 0.266 9.700 ( 0.015 0.000 -0.001) 0.015 9.723 ( 2.690 0.000 3.327) 4.278 10.250 ( -9.142 0.000 1.150) 9.214 10.672 ( -6.590 0.000 -2.765) 7.146 10.783 ( -4.290 0.000 2.053) 4.756 11.063 ( -3.226 0.000 -4.353) 5.419 17.101 ( -0.103 0.000 0.010) 0.104 17.703 ( 1.690 0.000 -0.238) 1.706 18.004 ( 1.651 0.000 -0.305) 1.679 18.137 ( 0.287 0.000 0.216) 0.359 18.724 ( -0.506 0.000 0.015) 0.506 19.401 ( 6.275 0.000 7.749) 9.971 19.701 ( -0.705 0.000 -8.461) 8.490 20.113 ( 3.746 0.000 -0.559) 3.787 ======================= Grid point 113 (51/66) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 7.820 0.000 3.545) 8.586 0.721 ( 4.901 0.000 -1.498) 5.125 0.775 ( 11.880 0.000 -4.787) 12.809 0.832 ( 8.241 0.000 0.217) 8.244 0.967 ( -2.879 0.000 -0.290) 2.893 1.022 ( 0.898 0.000 6.100) 6.166 1.034 ( -4.331 0.000 2.080) 4.805 1.068 ( -10.650 0.000 0.011) 10.651 1.205 ( -0.057 0.000 -9.379) 9.379 1.304 ( 0.870 0.000 -0.124) 0.879 1.323 ( 0.454 0.000 -4.907) 4.928 1.406 ( 16.151 0.000 5.119) 16.943 1.433 ( 0.101 0.000 -4.296) 4.297 1.494 ( -4.928 0.000 3.902) 6.285 1.576 ( 7.521 0.000 3.839) 8.445 1.721 ( -2.842 0.000 -1.287) 3.120 1.737 ( -5.182 0.000 -2.199) 5.629 1.763 ( -1.568 0.000 -0.298) 1.596 1.802 ( 0.002 0.000 -0.089) 0.089 1.832 ( 3.138 0.000 0.496) 3.177 1.879 ( 0.199 0.000 -0.446) 0.488 1.904 ( -11.071 0.000 1.354) 11.154 1.946 ( -5.766 0.000 4.787) 7.494 2.082 ( 5.059 0.000 1.177) 5.194 2.104 ( 1.549 0.000 0.018) 1.549 2.227 ( -4.868 0.000 -1.345) 5.050 2.283 ( -2.841 0.000 -0.216) 2.850 2.396 ( -1.168 0.000 -0.541) 1.287 2.491 ( 0.293 0.000 -0.001) 0.293 2.514 ( 2.072 0.000 -0.443) 2.119 2.717 ( -3.584 0.000 -0.656) 3.644 2.896 ( -0.977 0.000 -1.453) 1.751 3.355 ( 0.877 0.000 -0.316) 0.932 3.384 ( 1.623 0.000 0.341) 1.659 3.567 ( 0.143 0.000 0.050) 0.152 3.588 ( -0.018 0.000 -0.066) 0.068 3.597 ( 0.699 0.000 2.572) 2.666 3.643 ( -0.623 0.000 -0.167) 0.645 3.647 ( 0.017 0.000 0.017) 0.024 3.797 ( 0.131 0.000 -0.001) 0.131 3.864 ( 1.655 0.000 3.147) 3.555 3.963 ( 0.369 0.000 -0.986) 1.052 4.069 ( 0.452 0.000 0.057) 0.455 4.087 ( 0.551 0.000 -1.090) 1.221 4.161 ( -0.961 0.000 -2.198) 2.399 4.539 ( -0.666 0.000 -0.794) 1.036 4.596 ( 4.030 0.000 0.851) 4.119 4.842 ( -0.256 0.000 -1.582) 1.602 7.772 ( -0.441 0.000 -0.270) 0.517 7.839 ( 1.005 0.000 1.597) 1.887 7.871 ( -1.536 0.000 -1.653) 2.256 7.949 ( -0.007 0.000 0.327) 0.327 7.978 ( -1.646 0.000 -3.359) 3.741 8.476 ( 8.318 0.000 12.385) 14.919 8.839 ( -10.718 0.000 -10.838) 15.243 9.335 ( 0.139 0.000 0.024) 0.141 9.368 ( 0.179 0.000 -0.067) 0.191 9.404 ( 0.163 0.000 0.044) 0.168 9.700 ( 0.007 0.000 -0.001) 0.007 9.812 ( 5.543 0.000 1.930) 5.870 10.072 ( -8.318 0.000 1.160) 8.398 10.544 ( -3.824 0.000 -3.150) 4.954 10.787 ( 1.285 0.000 0.323) 1.324 11.001 ( -2.425 0.000 -0.050) 2.425 17.099 ( -0.105 0.000 0.001) 0.105 17.724 ( 0.572 0.000 -0.054) 0.575 18.021 ( 0.324 0.000 0.033) 0.326 18.141 ( 0.105 0.000 0.112) 0.153 18.726 ( 0.350 0.000 -0.146) 0.379 19.473 ( 1.543 0.000 2.018) 2.540 19.718 ( 1.515 0.000 -2.079) 2.573 20.155 ( 1.003 0.000 -0.395) 1.078 ======================= Grid point 116 (52/66) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 10.600 -0.000) 10.600 0.574 ( -0.000 11.481 0.000) 11.481 0.652 ( -0.000 11.122 0.000) 11.122 0.681 ( 0.000 13.355 0.000) 13.355 0.971 ( 0.000 2.828 0.000) 2.828 1.071 ( -0.000 1.416 -0.000) 1.416 1.103 ( -0.000 4.230 0.000) 4.230 1.168 ( -0.000 8.496 -0.000) 8.496 1.238 ( -0.000 14.393 -0.000) 14.393 1.278 ( -0.000 6.000 0.000) 6.000 1.394 ( 0.000 10.463 0.000) 10.463 1.450 ( -0.000 -1.233 0.000) 1.233 1.498 ( 0.000 0.432 0.000) 0.432 1.527 ( 0.000 -1.889 0.000) 1.889 1.634 ( -0.000 3.409 0.000) 3.409 1.679 ( -0.000 -1.144 0.000) 1.144 1.742 ( -0.000 8.440 0.000) 8.440 1.805 ( -0.000 4.670 0.000) 4.670 1.869 ( 0.000 4.740 0.000) 4.740 1.976 ( 0.000 -1.219 0.000) 1.219 2.006 ( -0.000 9.756 0.000) 9.756 2.007 ( 0.000 -0.378 -0.000) 0.378 2.040 ( -0.000 2.515 0.000) 2.515 2.106 ( 0.000 4.360 0.000) 4.360 2.204 ( -0.000 -0.424 0.000) 0.424 2.339 ( -0.000 -2.322 0.000) 2.322 2.362 ( -0.000 -0.420 0.000) 0.420 2.430 ( -0.000 5.617 0.000) 5.617 2.469 ( 0.000 -0.092 0.000) 0.092 2.644 ( -0.000 12.177 0.000) 12.177 2.809 ( -0.000 -2.151 0.000) 2.151 2.972 ( 0.000 -3.076 0.000) 3.076 3.214 ( -0.000 -0.322 0.000) 0.322 3.423 ( -0.000 -2.984 0.000) 2.984 3.452 ( 0.000 -2.148 0.000) 2.148 3.604 ( 0.000 -0.199 0.000) 0.199 3.629 ( -0.000 3.328 -0.000) 3.328 3.654 ( 0.000 1.887 0.000) 1.887 3.716 ( -0.000 6.261 0.000) 6.261 3.753 ( -0.000 -2.145 0.000) 2.145 3.909 ( -0.000 0.127 0.000) 0.127 3.956 ( -0.000 1.617 0.000) 1.617 3.960 ( 0.000 -1.050 -0.000) 1.050 4.071 ( -0.000 0.203 0.000) 0.203 4.147 ( -0.000 -3.867 0.000) 3.867 4.370 ( 0.000 -1.952 0.000) 1.952 4.575 ( 0.000 -6.960 0.000) 6.960 4.682 ( -0.000 -5.637 0.000) 5.637 7.790 ( -0.000 -2.522 0.000) 2.522 7.853 ( 0.000 4.033 0.000) 4.033 7.984 ( 0.000 6.267 0.000) 6.267 8.072 ( -0.000 5.547 0.000) 5.547 8.180 ( 0.000 8.291 0.000) 8.291 8.258 ( -0.000 3.484 0.000) 3.484 9.057 ( 0.000 -2.921 0.000) 2.921 9.293 ( -0.000 -19.232 0.000) 19.232 9.417 ( 0.000 6.558 0.000) 6.558 9.476 ( -0.000 7.917 0.000) 7.917 9.563 ( 0.000 10.853 0.000) 10.853 10.024 ( -0.000 13.236 0.000) 13.236 10.353 ( -0.000 1.196 0.000) 1.196 10.681 ( -0.000 -1.466 0.000) 1.466 10.962 ( -0.000 4.363 0.000) 4.363 11.052 ( 0.000 -2.924 0.000) 2.924 17.100 ( -0.000 -0.144 0.000) 0.144 17.653 ( -0.000 -2.581 0.000) 2.581 17.952 ( 0.000 -2.491 0.000) 2.491 18.090 ( 0.000 -3.935 0.000) 3.935 18.719 ( -0.000 -1.576 0.000) 1.576 19.224 ( 0.000 -7.155 0.000) 7.155 19.632 ( 0.000 -7.530 0.000) 7.530 19.991 ( -0.000 -5.741 0.000) 5.741 ======================= Grid point 118 (53/66) ======================= q-point: ( 0.20 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 3.891 7.731 2.846) 9.111 0.616 ( 3.442 7.066 -1.623) 8.026 0.734 ( 6.495 8.357 -7.232) 12.819 0.790 ( 7.800 9.210 5.891) 13.430 0.991 ( 1.181 1.028 -0.692) 1.712 1.042 ( -1.734 3.652 4.250) 5.866 1.146 ( 2.305 1.234 -6.257) 6.782 1.166 ( 0.031 9.978 0.441) 9.988 1.286 ( -7.016 1.396 -1.616) 7.334 1.324 ( 7.379 12.926 -1.600) 14.970 1.371 ( 0.351 3.081 0.751) 3.191 1.395 ( 2.850 7.924 1.630) 8.577 1.445 ( -2.070 1.937 -0.093) 2.836 1.538 ( -0.957 5.097 -1.597) 5.426 1.654 ( 0.924 -1.239 1.336) 2.043 1.677 ( -1.519 3.194 1.769) 3.954 1.738 ( -0.061 3.455 2.157) 4.073 1.832 ( 4.277 4.473 -0.852) 6.247 1.891 ( 0.383 5.333 0.651) 5.386 1.942 ( -2.871 4.367 1.686) 5.491 1.956 ( -2.053 2.269 0.937) 3.200 2.025 ( 0.429 1.010 -1.659) 1.989 2.047 ( -3.272 5.055 -0.197) 6.025 2.111 ( -0.054 5.377 -2.364) 5.874 2.198 ( 0.295 6.144 0.670) 6.187 2.290 ( -1.449 -0.186 1.631) 2.190 2.361 ( -3.320 0.264 0.008) 3.330 2.415 ( -2.647 0.012 0.782) 2.760 2.465 ( 1.818 2.658 -0.778) 3.313 2.664 ( 1.693 13.139 -0.091) 13.248 2.780 ( -3.523 -2.156 -0.253) 4.138 2.935 ( -2.603 -0.680 -2.815) 3.894 3.251 ( 3.381 -2.260 0.859) 4.156 3.368 ( -2.267 -1.934 -5.298) 6.079 3.511 ( 3.038 -2.044 6.493) 7.455 3.622 ( 1.123 -1.046 1.477) 2.130 3.626 ( -0.346 2.850 -0.327) 2.890 3.649 ( -0.684 1.817 1.354) 2.367 3.696 ( -1.755 5.141 -0.385) 5.446 3.776 ( 2.491 -1.372 1.818) 3.376 3.867 ( -1.903 1.557 0.784) 2.581 3.953 ( -0.173 0.267 -0.819) 0.878 4.015 ( 2.878 -2.507 -1.500) 4.101 4.068 ( 0.214 -0.004 0.066) 0.224 4.143 ( -0.725 -3.517 -2.141) 4.181 4.429 ( 5.079 -4.130 3.069) 7.230 4.521 ( -2.985 -4.744 -4.691) 7.309 4.728 ( 2.628 -7.164 -0.429) 7.643 7.781 ( -0.719 -1.930 -0.106) 2.063 7.870 ( 1.492 3.936 2.233) 4.765 7.985 ( 0.061 6.154 0.578) 6.182 8.042 ( -2.613 4.860 -2.148) 5.921 8.089 ( -5.473 6.590 -9.114) 12.508 8.366 ( 7.525 5.302 13.192) 16.086 8.987 ( -7.470 -3.545 -8.662) 11.975 9.277 ( -0.757 -13.771 0.395) 13.797 9.447 ( 0.807 4.253 -1.340) 4.531 9.483 ( 2.828 4.599 0.989) 5.489 9.610 ( 3.805 15.151 5.978) 16.726 10.015 ( -0.773 12.509 1.871) 12.671 10.275 ( -7.553 2.302 -1.437) 8.026 10.681 ( -2.353 0.260 -1.148) 2.631 10.790 ( -9.805 1.745 0.450) 9.969 11.043 ( -3.092 -1.353 -3.345) 4.752 17.099 ( -0.077 -0.132 0.019) 0.154 17.665 ( 0.999 -3.294 -0.411) 3.467 17.969 ( 1.313 -3.013 0.283) 3.298 18.091 ( 0.038 -4.151 0.056) 4.151 18.710 ( -0.399 -1.293 0.016) 1.353 19.298 ( 5.737 -8.424 4.082) 10.979 19.626 ( 0.362 -6.234 -5.522) 8.335 20.034 ( 3.324 -6.714 0.549) 7.512 ======================= Grid point 119 (54/66) ======================= q-point: ( 0.40 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 11.513 1.571 -3.656) 12.181 0.728 ( 7.229 3.532 4.108) 9.033 0.820 ( 1.216 4.931 -3.563) 6.203 0.876 ( -1.009 1.944 1.054) 2.431 0.959 ( -3.871 -1.949 0.968) 4.440 1.032 ( -1.184 0.641 0.398) 1.404 1.086 ( -2.719 3.927 0.665) 4.822 1.122 ( -3.696 8.795 3.371) 10.118 1.272 ( 2.800 0.131 -2.576) 3.807 1.334 ( 0.619 3.800 0.016) 3.850 1.352 ( -3.333 6.956 -4.739) 9.052 1.519 ( 7.576 8.939 -1.257) 11.785 1.527 ( 0.714 8.424 -2.582) 8.840 1.560 ( 4.185 1.676 2.642) 5.225 1.644 ( 3.226 9.991 4.670) 11.491 1.690 ( 3.366 -1.809 0.710) 3.886 1.751 ( -0.264 -0.609 -1.077) 1.265 1.820 ( -6.539 6.123 -1.115) 9.027 1.868 ( -3.509 2.895 0.076) 4.550 1.907 ( -3.768 4.567 1.607) 6.135 1.939 ( 1.407 7.274 -2.612) 7.856 1.969 ( -1.969 6.019 2.696) 6.883 2.005 ( -1.002 6.873 1.261) 7.059 2.131 ( 3.822 6.116 0.595) 7.236 2.226 ( 1.302 9.104 0.020) 9.197 2.253 ( -4.460 2.699 -0.724) 5.264 2.297 ( -1.066 1.889 1.177) 2.468 2.380 ( -1.471 0.820 -1.950) 2.576 2.491 ( 0.802 -1.467 -0.285) 1.696 2.690 ( 0.830 14.351 -0.561) 14.386 2.708 ( -2.755 -0.406 0.125) 2.787 2.907 ( -0.551 1.380 -0.948) 1.763 3.308 ( 2.234 -4.454 1.026) 5.087 3.342 ( -0.889 -2.175 -2.155) 3.188 3.565 ( 2.799 -0.546 4.291) 5.152 3.611 ( -1.629 1.102 -0.904) 2.165 3.627 ( -0.595 1.555 -0.084) 1.667 3.638 ( 0.159 0.608 0.161) 0.648 3.668 ( -0.963 2.162 -0.456) 2.410 3.824 ( 1.549 1.187 0.509) 2.017 3.854 ( 0.388 -0.355 2.556) 2.610 3.947 ( -0.329 -1.218 -1.299) 1.811 4.045 ( 0.710 -2.260 -0.313) 2.389 4.078 ( 0.358 -0.754 -0.595) 1.025 4.124 ( -0.791 -2.977 -1.498) 3.425 4.472 ( -0.335 -5.648 -0.199) 5.662 4.528 ( 2.526 -5.787 -0.494) 6.334 4.753 ( 0.402 -6.826 -0.246) 6.842 7.770 ( -0.314 -1.318 -0.002) 1.355 7.901 ( 1.540 4.212 2.774) 5.273 7.984 ( -0.761 4.608 -1.030) 4.783 7.996 ( -1.394 5.034 -2.176) 5.659 8.014 ( -2.030 6.915 -2.698) 7.695 8.509 ( 6.657 3.620 10.075) 12.606 8.821 ( -8.098 -0.797 -8.941) 12.090 9.270 ( -0.141 -10.811 0.251) 10.815 9.445 ( -0.184 4.951 -1.037) 5.062 9.549 ( 2.608 0.801 0.652) 2.805 9.670 ( 1.881 22.217 4.002) 22.652 10.022 ( 2.433 8.739 0.189) 9.073 10.123 ( -7.796 4.154 0.213) 8.836 10.553 ( -5.227 1.925 -3.112) 6.381 10.765 ( 1.522 -1.245 -0.124) 1.970 10.975 ( -2.942 -2.113 0.155) 3.626 17.097 ( -0.082 -0.086 0.009) 0.119 17.679 ( 0.363 -4.002 -0.170) 4.022 17.985 ( 0.406 -3.193 0.253) 3.229 18.090 ( -0.041 -4.475 0.006) 4.475 18.711 ( 0.256 -1.359 -0.086) 1.385 19.374 ( 2.017 -8.603 1.352) 8.939 19.646 ( 1.235 -6.148 -1.785) 6.520 20.078 ( 1.248 -6.896 0.068) 7.009 ======================= Grid point 122 (55/66) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -0.000 9.747 0.000) 9.747 0.870 ( -0.000 14.853 -0.000) 14.853 0.886 ( 0.000 13.221 -0.000) 13.221 0.927 ( 0.000 11.859 0.000) 11.859 1.041 ( -0.000 5.033 0.000) 5.033 1.165 ( 0.000 3.473 -0.000) 3.473 1.223 ( 0.000 9.115 0.000) 9.115 1.399 ( -0.000 4.407 -0.000) 4.407 1.428 ( 0.000 3.392 0.000) 3.392 1.495 ( 0.000 -0.797 0.000) 0.797 1.514 ( 0.000 8.862 -0.000) 8.862 1.521 ( -0.000 13.341 0.000) 13.341 1.585 ( 0.000 6.554 0.000) 6.554 1.588 ( -0.000 12.919 0.000) 12.919 1.652 ( 0.000 -0.363 0.000) 0.363 1.723 ( -0.000 4.395 0.000) 4.395 1.822 ( -0.000 0.804 0.000) 0.804 1.908 ( -0.000 0.369 0.000) 0.369 1.962 ( 0.000 9.985 0.000) 9.985 2.005 ( -0.000 0.856 0.000) 0.856 2.048 ( 0.000 5.705 0.000) 5.705 2.089 ( 0.000 2.558 0.000) 2.558 2.141 ( 0.000 3.437 0.000) 3.437 2.260 ( -0.000 4.310 0.000) 4.310 2.301 ( -0.000 6.665 0.000) 6.665 2.335 ( 0.000 1.589 0.000) 1.589 2.417 ( 0.000 9.776 0.000) 9.776 2.503 ( 0.000 4.460 0.000) 4.460 2.578 ( -0.000 7.052 0.000) 7.052 2.741 ( -0.000 -4.235 0.000) 4.235 2.895 ( -0.000 -3.877 0.000) 3.877 2.920 ( 0.000 12.880 0.000) 12.880 3.217 ( -0.000 0.455 0.000) 0.455 3.377 ( -0.000 -0.296 -0.000) 0.296 3.437 ( 0.000 0.693 0.000) 0.693 3.594 ( 0.000 -0.500 0.000) 0.500 3.679 ( -0.000 0.304 -0.000) 0.304 3.701 ( 0.000 0.399 0.000) 0.399 3.732 ( 0.000 3.387 0.000) 3.387 3.838 ( -0.000 4.824 0.000) 4.824 3.891 ( -0.000 -0.780 0.000) 0.780 3.937 ( 0.000 -0.618 0.000) 0.618 3.999 ( -0.000 2.251 0.000) 2.251 4.057 ( 0.000 -3.799 0.000) 3.799 4.086 ( -0.000 1.495 0.000) 1.495 4.317 ( 0.000 -2.867 0.000) 2.867 4.463 ( 0.000 -3.352 0.000) 3.352 4.588 ( -0.000 -2.665 0.000) 2.665 7.705 ( -0.000 -5.217 0.000) 5.217 7.940 ( 0.000 3.306 0.000) 3.306 8.044 ( -0.000 -5.767 0.000) 5.767 8.123 ( 0.000 4.928 0.000) 4.928 8.377 ( 0.000 9.856 0.000) 9.856 8.407 ( -0.000 8.444 0.000) 8.444 8.914 ( -0.000 -15.809 0.000) 15.809 9.023 ( 0.000 0.041 0.000) 0.041 9.534 ( 0.000 3.756 0.000) 3.756 9.614 ( -0.000 5.590 0.000) 5.590 9.755 ( 0.000 6.512 0.000) 6.512 10.242 ( -0.000 6.405 0.000) 6.405 10.420 ( -0.000 5.659 0.000) 5.659 10.671 ( -0.000 1.749 0.000) 1.749 10.998 ( -0.000 -1.931 0.000) 1.931 11.050 ( 0.000 3.447 -0.000) 3.447 17.100 ( -0.000 0.230 0.000) 0.230 17.581 ( -0.000 -4.152 0.000) 4.152 17.889 ( 0.000 -3.318 0.000) 3.318 17.986 ( 0.000 -5.663 0.000) 5.663 18.680 ( -0.000 -2.029 0.000) 2.029 19.064 ( 0.000 -7.806 0.000) 7.806 19.480 ( 0.000 -6.503 0.000) 6.503 19.842 ( -0.000 -8.270 0.000) 8.270 ======================= Grid point 124 (56/66) ======================= q-point: ( 0.20 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.084 12.598 6.485) 14.170 0.835 ( -1.508 12.834 -4.087) 13.553 0.912 ( 2.490 9.354 -10.678) 14.412 0.962 ( 2.287 9.786 6.778) 12.121 1.036 ( -0.862 4.917 1.287) 5.155 1.137 ( -5.576 1.947 2.765) 6.522 1.221 ( 2.245 7.101 0.223) 7.451 1.330 ( -4.662 4.942 0.318) 6.802 1.370 ( -8.857 1.589 -4.116) 9.895 1.466 ( 1.182 8.608 1.095) 8.757 1.519 ( -0.472 4.770 0.258) 4.800 1.586 ( 3.036 9.335 -1.454) 9.924 1.620 ( 1.495 1.756 1.367) 2.681 1.637 ( 5.882 11.068 -0.254) 12.537 1.687 ( -0.181 4.511 -0.616) 4.557 1.697 ( 5.780 5.715 0.982) 8.188 1.846 ( -1.046 4.125 -1.158) 4.411 1.901 ( -0.488 1.754 2.030) 2.727 1.980 ( 0.528 5.311 1.547) 5.557 2.022 ( 2.928 4.602 -0.036) 5.455 2.041 ( -0.663 5.003 0.802) 5.110 2.096 ( 1.118 5.298 -2.310) 5.887 2.170 ( 2.521 3.961 0.676) 4.744 2.266 ( -0.668 4.377 0.554) 4.462 2.325 ( 3.471 3.837 -0.889) 5.250 2.337 ( -0.458 3.115 -2.546) 4.049 2.407 ( -1.177 8.539 -0.503) 8.635 2.475 ( -1.772 7.261 0.625) 7.500 2.567 ( -1.671 5.708 -0.750) 5.995 2.730 ( -1.025 -2.040 1.114) 2.541 2.913 ( 2.267 0.045 2.264) 3.204 2.954 ( 2.723 11.633 -1.336) 12.022 3.222 ( 0.449 -0.252 -0.029) 0.516 3.338 ( -2.370 -0.007 -4.221) 4.841 3.488 ( 3.683 -0.058 5.746) 6.825 3.600 ( 0.632 -0.744 0.418) 1.062 3.660 ( -1.689 -0.246 -0.431) 1.760 3.706 ( -0.430 3.641 0.232) 3.673 3.745 ( 1.940 -0.508 1.115) 2.294 3.805 ( -3.189 4.495 -1.639) 5.750 3.876 ( -0.986 -0.006 -0.008) 0.986 3.960 ( 1.151 -2.253 -0.683) 2.621 3.976 ( -1.520 1.616 -0.299) 2.238 4.052 ( -0.362 -2.176 -1.028) 2.434 4.093 ( 0.321 0.770 1.283) 1.531 4.332 ( 1.190 -4.605 0.970) 4.854 4.433 ( -2.259 -3.049 -2.912) 4.783 4.608 ( 1.514 -3.534 1.054) 3.987 7.703 ( -0.137 -5.075 1.028) 5.180 7.948 ( 0.119 1.997 0.601) 2.088 8.003 ( -2.311 -4.140 -1.798) 5.071 8.144 ( 0.940 5.363 1.641) 5.686 8.279 ( -4.884 9.497 -7.290) 12.930 8.521 ( 6.516 8.317 9.013) 13.888 8.865 ( -4.266 -11.071 -3.732) 12.438 9.035 ( 0.799 -3.007 -0.165) 3.116 9.541 ( 0.421 3.807 -1.624) 4.160 9.616 ( 1.128 5.947 -1.900) 6.344 9.844 ( 8.371 6.061 4.932) 11.451 10.219 ( -2.581 5.493 3.392) 6.953 10.373 ( -4.859 8.190 -1.412) 9.627 10.689 ( 1.513 1.766 0.150) 2.330 10.856 ( -10.737 3.420 -2.045) 11.453 11.032 ( -3.819 0.606 -0.995) 3.993 17.099 ( -0.036 0.245 0.031) 0.249 17.581 ( -0.036 -4.564 -0.384) 4.580 17.896 ( 0.569 -3.735 0.534) 3.816 17.983 ( -0.262 -5.741 -0.071) 5.747 18.676 ( -0.200 -1.827 0.013) 1.838 19.108 ( 3.861 -9.113 0.959) 9.943 19.487 ( 0.793 -6.464 -2.028) 6.821 19.865 ( 2.055 -9.060 0.695) 9.316 ======================= Grid point 125 (57/66) ======================= q-point: ( 0.40 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 3.807 9.232 -4.212) 10.838 0.859 ( 4.206 8.187 6.794) 11.440 0.946 ( -0.038 6.194 2.018) 6.514 0.969 ( -2.957 8.607 -5.984) 10.891 0.991 ( -4.207 6.423 -4.045) 8.678 1.059 ( 1.122 3.556 11.150) 11.757 1.174 ( -7.685 1.861 -7.673) 11.018 1.275 ( -1.464 6.808 2.044) 7.257 1.301 ( 2.752 3.393 0.907) 4.462 1.463 ( -2.688 3.283 -1.151) 4.396 1.490 ( 0.276 8.679 -0.309) 8.689 1.629 ( 1.177 4.684 1.470) 5.049 1.672 ( 2.149 2.366 0.365) 3.217 1.705 ( 1.317 3.526 -0.001) 3.763 1.712 ( 1.167 6.274 -1.464) 6.548 1.779 ( 1.336 6.968 -0.566) 7.117 1.869 ( 4.604 10.395 0.491) 11.380 1.893 ( 0.795 3.664 0.000) 3.749 1.967 ( -0.580 5.119 0.583) 5.185 2.017 ( -3.088 4.102 0.626) 5.173 2.092 ( 2.340 8.306 1.257) 8.720 2.118 ( 1.480 7.208 -3.632) 8.206 2.164 ( -1.650 6.740 3.978) 7.998 2.295 ( 0.951 4.479 0.087) 4.580 2.322 ( 0.221 2.593 -1.810) 3.170 2.360 ( -1.392 3.186 -0.630) 3.533 2.388 ( 2.913 6.197 -0.879) 6.904 2.465 ( -2.012 6.803 1.195) 7.194 2.519 ( -1.616 7.443 -2.176) 7.921 2.717 ( -0.271 2.024 1.214) 2.375 2.960 ( 1.851 3.336 2.535) 4.581 2.993 ( 1.268 12.580 -1.908) 12.787 3.229 ( 0.238 -1.696 -0.052) 1.713 3.306 ( -0.906 -0.610 -1.666) 1.992 3.557 ( 3.383 -0.268 3.878) 5.153 3.605 ( -1.081 -0.393 -0.014) 1.151 3.635 ( -0.098 -1.097 -0.029) 1.102 3.692 ( -0.642 3.730 -0.301) 3.797 3.728 ( -3.140 3.412 -2.180) 5.124 3.805 ( 2.743 -1.941 1.498) 3.679 3.862 ( -0.596 0.298 0.468) 0.815 3.927 ( -2.151 -1.017 -1.244) 2.684 3.993 ( 1.001 -1.852 -0.001) 2.106 4.044 ( -0.450 -1.723 -0.592) 1.876 4.096 ( 0.077 0.985 0.531) 1.121 4.345 ( 0.090 -5.942 0.287) 5.950 4.406 ( -0.454 -4.501 -1.252) 4.694 4.629 ( 0.597 -4.134 0.414) 4.197 7.704 ( 0.131 -4.742 0.772) 4.806 7.924 ( -1.484 -3.758 -1.243) 4.227 8.000 ( 0.712 0.279 1.600) 1.773 8.145 ( -0.485 7.035 -1.067) 7.132 8.217 ( -1.519 10.006 -1.981) 10.312 8.624 ( 3.771 6.653 5.429) 9.379 8.788 ( -3.192 -5.696 -3.648) 7.479 9.045 ( 0.246 -4.586 -0.158) 4.596 9.542 ( -0.099 4.217 -1.277) 4.407 9.653 ( 1.984 5.843 -0.639) 6.204 10.027 ( 10.533 4.348 3.838) 12.024 10.164 ( -2.511 3.886 2.260) 5.149 10.246 ( -8.826 13.916 -1.026) 16.511 10.645 ( -4.791 5.509 -2.123) 7.603 10.778 ( 2.261 3.343 -1.724) 4.388 10.941 ( -4.577 -0.465 0.865) 4.682 17.099 ( -0.036 0.295 0.018) 0.297 17.580 ( -0.053 -5.101 -0.204) 5.106 17.905 ( 0.312 -4.169 0.361) 4.196 17.978 ( -0.236 -5.848 -0.093) 5.854 18.676 ( 0.117 -1.844 -0.020) 1.848 19.167 ( 1.874 -10.371 0.445) 10.549 19.503 ( 0.709 -6.897 -0.933) 6.996 19.898 ( 1.052 -9.898 0.302) 9.958 ======================= Grid point 128 (58/66) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.000 8.093 0.000) 8.093 1.119 ( -0.000 10.053 0.000) 10.053 1.151 ( -0.000 8.390 0.000) 8.390 1.227 ( 0.000 12.395 0.000) 12.395 1.232 ( -0.000 11.367 -0.000) 11.367 1.246 ( 0.000 8.256 0.000) 8.256 1.372 ( -0.000 7.312 0.000) 7.312 1.400 ( -0.000 -1.754 0.000) 1.754 1.486 ( -0.000 2.712 -0.000) 2.712 1.521 ( -0.000 4.872 0.000) 4.872 1.598 ( 0.000 -1.265 0.000) 1.265 1.646 ( -0.000 0.042 -0.000) 0.042 1.714 ( 0.000 1.766 0.000) 1.766 1.763 ( -0.000 6.715 0.000) 6.715 1.783 ( 0.000 3.051 0.000) 3.051 1.816 ( -0.000 10.727 0.000) 10.727 1.974 ( 0.000 11.551 0.000) 11.551 1.979 ( -0.000 6.062 -0.000) 6.062 2.011 ( -0.000 0.782 0.000) 0.782 2.141 ( -0.000 6.479 0.000) 6.479 2.148 ( 0.000 3.684 -0.000) 3.684 2.160 ( 0.000 4.017 0.000) 4.017 2.205 ( -0.000 3.366 0.000) 3.366 2.300 ( -0.000 0.037 0.000) 0.037 2.358 ( -0.000 1.526 0.000) 1.526 2.375 ( 0.000 1.291 0.000) 1.291 2.617 ( 0.000 -5.139 0.000) 5.139 2.628 ( 0.000 6.073 0.000) 6.073 2.656 ( 0.000 6.313 0.000) 6.313 2.697 ( -0.000 1.722 0.000) 1.722 2.846 ( -0.000 1.044 0.000) 1.044 3.129 ( -0.000 5.673 0.000) 5.673 3.242 ( -0.000 3.396 0.000) 3.396 3.416 ( -0.000 2.995 -0.000) 2.995 3.470 ( 0.000 1.855 0.000) 1.855 3.581 ( -0.000 -1.110 0.000) 1.110 3.671 ( 0.000 -0.410 0.000) 0.410 3.680 ( -0.000 -0.871 0.000) 0.871 3.843 ( 0.000 4.018 0.000) 4.018 3.868 ( -0.000 -0.857 0.000) 0.857 3.896 ( -0.000 2.047 0.000) 2.047 3.991 ( -0.000 4.137 0.000) 4.137 4.031 ( -0.000 2.588 -0.000) 2.588 4.076 ( 0.000 5.820 0.000) 5.820 4.146 ( -0.000 4.484 0.000) 4.484 4.270 ( 0.000 -0.993 0.000) 0.993 4.444 ( 0.000 1.646 0.000) 1.646 4.579 ( -0.000 1.547 0.000) 1.547 7.584 ( -0.000 -6.211 0.000) 6.211 7.874 ( -0.000 -10.299 0.000) 10.299 7.954 ( 0.000 -2.101 0.000) 2.101 8.140 ( 0.000 -3.206 0.000) 3.206 8.556 ( -0.000 6.797 -0.000) 6.797 8.575 ( 0.000 7.055 0.000) 7.055 8.692 ( -0.000 -4.302 0.000) 4.302 9.055 ( -0.000 2.409 0.000) 2.409 9.586 ( 0.000 2.201 0.000) 2.201 9.718 ( 0.000 4.492 0.000) 4.492 9.845 ( 0.000 2.676 0.000) 2.676 10.257 ( 0.000 -3.950 0.000) 3.950 10.579 ( -0.000 9.004 0.000) 9.004 10.768 ( -0.000 6.238 0.000) 6.238 10.972 ( -0.000 -0.716 0.000) 0.716 11.096 ( 0.000 0.997 0.000) 0.997 17.113 ( -0.000 1.135 0.000) 1.135 17.488 ( -0.000 -4.712 0.000) 4.712 17.821 ( 0.000 -3.089 0.000) 3.089 17.871 ( 0.000 -5.080 0.000) 5.080 18.642 ( -0.000 -1.531 0.000) 1.531 18.909 ( -0.000 -6.970 0.000) 6.970 19.368 ( 0.000 -4.298 0.000) 4.298 19.662 ( -0.000 -8.803 0.000) 8.803 ======================= Grid point 130 (59/66) ======================= q-point: ( 0.20 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 2.002 8.209 4.889) 9.762 1.083 ( -3.709 9.673 -4.840) 11.435 1.144 ( -0.963 6.478 -3.596) 7.471 1.181 ( -2.042 13.989 -3.514) 14.568 1.215 ( -1.983 10.601 6.100) 12.390 1.242 ( -0.780 10.514 5.461) 11.873 1.335 ( -4.415 0.569 0.426) 4.472 1.388 ( -1.687 6.297 -4.207) 7.759 1.449 ( -3.503 5.352 0.687) 6.433 1.540 ( -0.212 0.352 -1.775) 1.822 1.586 ( 2.517 0.554 3.340) 4.219 1.654 ( -0.294 2.846 1.176) 3.094 1.713 ( 0.528 0.555 1.480) 1.667 1.742 ( 0.538 5.904 -1.436) 6.100 1.815 ( 1.867 4.641 -3.059) 5.864 1.883 ( 3.325 6.407 -0.539) 7.239 1.971 ( 3.441 8.260 -1.113) 9.017 1.990 ( 0.410 6.287 0.133) 6.302 2.087 ( 3.851 4.906 0.671) 6.272 2.118 ( -1.422 5.527 0.274) 5.714 2.137 ( -0.260 2.632 -0.920) 2.801 2.186 ( 2.856 3.358 -2.677) 5.158 2.230 ( 2.782 1.819 0.403) 3.348 2.317 ( 0.539 0.610 3.360) 3.458 2.348 ( -1.011 1.416 1.353) 2.204 2.379 ( 0.218 1.573 -1.616) 2.266 2.573 ( -2.989 0.096 0.145) 2.994 2.630 ( -2.060 3.502 -2.358) 4.698 2.652 ( 2.169 5.454 -0.960) 5.948 2.739 ( 2.988 2.651 1.838) 4.398 2.897 ( 4.841 0.743 3.534) 6.039 3.150 ( 1.732 4.851 -1.933) 5.502 3.253 ( 1.253 4.311 1.507) 4.736 3.384 ( -2.424 3.338 -3.472) 5.392 3.501 ( 2.387 0.851 3.164) 4.054 3.586 ( 0.499 -1.233 0.632) 1.473 3.643 ( -2.002 -0.384 -1.793) 2.715 3.705 ( 1.685 -0.912 1.485) 2.424 3.825 ( -1.729 4.399 -0.229) 4.732 3.853 ( -1.526 0.178 -2.075) 2.582 3.890 ( -0.646 1.464 -0.059) 1.601 3.960 ( -2.997 2.268 -0.432) 3.783 4.018 ( -1.041 3.567 -1.016) 3.852 4.070 ( -0.702 4.474 1.926) 4.922 4.151 ( 0.404 4.667 0.890) 4.768 4.264 ( -0.513 -1.203 0.076) 1.310 4.419 ( -2.189 2.093 -1.174) 3.248 4.585 ( 0.562 1.092 0.443) 1.306 7.584 ( 0.112 -6.073 1.083) 6.170 7.835 ( -3.406 -9.656 -3.716) 10.893 7.963 ( 0.951 -2.173 1.940) 3.064 8.184 ( 3.659 -2.077 4.556) 6.201 8.459 ( -4.422 7.429 -8.017) 11.791 8.659 ( -3.145 -4.845 -3.384) 6.695 8.684 ( 5.603 6.008 7.588) 11.183 9.066 ( 0.954 3.163 0.659) 3.369 9.607 ( 1.840 2.991 -0.511) 3.549 9.716 ( 0.591 3.971 -2.649) 4.810 9.907 ( 5.801 1.337 2.014) 6.285 10.229 ( -2.924 -3.557 0.937) 4.699 10.572 ( -0.752 9.846 1.040) 9.929 10.775 ( 0.318 5.476 1.245) 5.625 10.910 ( -5.182 1.891 -3.407) 6.483 11.058 ( -3.998 1.349 0.648) 4.269 17.113 ( 0.009 1.154 0.025) 1.155 17.483 ( -0.423 -4.752 -0.170) 4.774 17.822 ( 0.075 -3.236 0.252) 3.246 17.869 ( -0.228 -5.005 -0.044) 5.010 18.640 ( -0.059 -1.442 0.007) 1.443 18.932 ( 2.062 -7.769 0.174) 8.040 19.371 ( 0.348 -4.525 -0.630) 4.581 19.672 ( 0.938 -9.288 0.339) 9.341 ======================= Grid point 131 (60/66) ======================= q-point: ( 0.40 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -2.047 10.272 -0.352) 10.480 1.049 ( 4.714 8.099 6.996) 11.694 1.125 ( -0.606 8.956 0.359) 8.984 1.136 ( -2.634 10.809 -5.352) 12.346 1.194 ( -5.012 4.494 -2.175) 7.075 1.214 ( -2.009 10.186 -4.953) 11.503 1.236 ( 0.526 10.923 4.644) 11.881 1.364 ( -2.384 3.874 2.540) 5.210 1.427 ( 1.687 6.079 0.046) 6.309 1.507 ( -2.138 1.371 -1.927) 3.188 1.614 ( -0.039 3.538 1.439) 3.820 1.684 ( 2.040 0.606 1.348) 2.519 1.728 ( 0.961 1.073 0.290) 1.469 1.756 ( 0.478 4.629 -0.971) 4.753 1.841 ( 1.185 6.116 -0.706) 6.269 1.895 ( -0.891 3.681 -0.266) 3.796 2.011 ( 1.629 4.377 0.604) 4.709 2.062 ( 2.110 6.386 -2.099) 7.045 2.083 ( 0.034 5.356 -1.474) 5.555 2.102 ( 0.206 7.316 1.892) 7.559 2.173 ( 1.317 2.181 -0.072) 2.549 2.249 ( 3.199 1.234 -2.797) 4.425 2.276 ( 0.703 -2.383 0.084) 2.486 2.315 ( -0.285 2.374 3.093) 3.910 2.334 ( -0.097 1.564 1.215) 1.983 2.369 ( -1.053 2.172 -1.131) 2.666 2.538 ( -0.428 3.028 2.338) 3.850 2.580 ( -2.674 3.550 -3.067) 5.400 2.704 ( 2.390 7.297 -1.364) 7.798 2.780 ( 1.076 2.725 1.428) 3.259 2.986 ( 3.448 -0.088 2.608) 4.324 3.168 ( 0.276 4.271 -1.475) 4.527 3.285 ( 1.698 6.134 1.606) 6.564 3.342 ( -1.711 3.250 -2.628) 4.516 3.546 ( 2.127 -1.119 2.425) 3.414 3.593 ( -0.493 -2.205 -0.385) 2.292 3.608 ( -0.852 0.900 -0.598) 1.376 3.738 ( 1.530 -1.120 0.827) 2.069 3.795 ( -1.029 4.022 -0.116) 4.153 3.817 ( -1.696 3.405 -1.853) 4.232 3.872 ( -1.297 -0.191 0.210) 1.327 3.906 ( -1.887 0.942 -0.666) 2.212 4.004 ( -0.388 3.094 -0.219) 3.126 4.057 ( -0.578 2.916 0.982) 3.131 4.157 ( 0.226 4.939 0.563) 4.976 4.256 ( -0.284 -1.686 0.031) 1.710 4.384 ( -1.196 2.680 -0.698) 3.017 4.594 ( 0.249 0.574 0.204) 0.659 7.590 ( 0.343 -5.881 0.961) 5.969 7.778 ( -2.001 -9.010 -2.212) 9.491 7.981 ( 0.599 -1.979 1.495) 2.551 8.240 ( 1.736 0.727 1.901) 2.675 8.410 ( -0.837 8.135 -2.351) 8.509 8.598 ( -2.452 -7.572 -2.644) 8.387 8.761 ( 2.247 5.744 2.992) 6.855 9.082 ( 0.602 4.064 0.354) 4.124 9.630 ( 0.519 4.476 -0.496) 4.533 9.745 ( 1.885 2.986 -1.369) 3.787 10.014 ( 4.286 -1.870 0.919) 4.765 10.170 ( -2.567 -2.752 0.690) 3.826 10.552 ( -1.259 12.641 1.712) 12.818 10.743 ( -2.846 4.313 -0.337) 5.179 10.881 ( 2.909 4.671 -3.593) 6.572 10.966 ( -5.549 2.631 1.993) 6.457 17.113 ( 0.005 1.194 0.015) 1.194 17.476 ( -0.255 -4.818 -0.100) 4.826 17.824 ( 0.082 -3.474 0.179) 3.480 17.864 ( -0.190 -4.843 -0.055) 4.847 18.641 ( 0.049 -1.431 -0.001) 1.432 18.965 ( 1.140 -8.835 0.097) 8.909 19.378 ( 0.254 -4.969 -0.343) 4.988 19.687 ( 0.536 -9.987 0.181) 10.003 ======================= Grid point 134 (61/66) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 6.176 -0.000) 6.176 1.206 ( 0.000 1.009 0.000) 1.009 1.292 ( 0.000 4.280 -0.000) 4.280 1.297 ( -0.000 -3.928 0.000) 3.928 1.359 ( -0.000 3.855 0.000) 3.855 1.423 ( -0.000 10.697 0.000) 10.697 1.522 ( -0.000 4.927 0.000) 4.927 1.528 ( 0.000 -2.007 -0.000) 2.007 1.572 ( 0.000 -0.420 0.000) 0.420 1.631 ( -0.000 8.811 0.000) 8.811 1.652 ( 0.000 12.887 0.000) 12.887 1.658 ( 0.000 5.362 -0.000) 5.362 1.712 ( -0.000 0.785 0.000) 0.785 1.856 ( -0.000 4.514 0.000) 4.514 1.892 ( 0.000 4.993 0.000) 4.993 1.938 ( -0.000 1.966 0.000) 1.966 2.067 ( 0.000 5.322 0.000) 5.322 2.139 ( 0.000 6.401 0.000) 6.401 2.165 ( -0.000 6.345 0.000) 6.345 2.208 ( -0.000 3.650 -0.000) 3.650 2.216 ( 0.000 1.492 0.000) 1.492 2.249 ( 0.000 3.572 -0.000) 3.572 2.264 ( -0.000 -0.394 0.000) 0.394 2.302 ( -0.000 2.130 0.000) 2.130 2.368 ( -0.000 -1.314 0.000) 1.314 2.392 ( 0.000 1.842 0.000) 1.842 2.494 ( -0.000 -6.361 0.000) 6.361 2.616 ( -0.000 -6.108 -0.000) 6.108 2.697 ( 0.000 -1.509 0.000) 1.509 2.710 ( -0.000 0.637 0.000) 0.637 2.931 ( 0.000 4.079 -0.000) 4.079 3.162 ( -0.000 -1.465 0.000) 1.465 3.328 ( -0.000 3.365 0.000) 3.365 3.477 ( -0.000 -1.764 0.000) 1.764 3.483 ( 0.000 3.433 0.000) 3.433 3.561 ( -0.000 0.134 0.000) 0.134 3.673 ( 0.000 0.117 0.000) 0.117 3.676 ( -0.000 0.468 -0.000) 0.468 3.860 ( 0.000 0.070 0.000) 0.070 3.865 ( -0.000 -0.091 -0.000) 0.091 3.981 ( -0.000 4.596 0.000) 4.596 4.038 ( -0.000 2.059 0.000) 2.059 4.156 ( -0.000 6.466 0.000) 6.466 4.206 ( 0.000 5.296 0.000) 5.296 4.273 ( -0.000 7.122 0.000) 7.122 4.301 ( 0.000 3.953 0.000) 3.953 4.528 ( 0.000 5.856 0.000) 5.856 4.635 ( -0.000 3.238 0.000) 3.238 7.465 ( -0.000 -4.772 0.000) 4.772 7.644 ( -0.000 -10.793 0.000) 10.793 7.888 ( 0.000 -3.167 0.000) 3.167 8.026 ( 0.000 -6.635 0.000) 6.635 8.624 ( 0.000 0.869 0.000) 0.869 8.651 ( -0.000 2.474 -0.000) 2.474 8.780 ( 0.000 8.121 0.000) 8.121 9.090 ( -0.000 0.272 0.000) 0.272 9.654 ( 0.000 4.694 0.000) 4.694 9.802 ( -0.000 3.526 0.000) 3.526 9.879 ( 0.000 0.745 0.000) 0.745 10.128 ( 0.000 -7.756 0.000) 7.756 10.764 ( -0.000 8.282 0.000) 8.282 10.878 ( -0.000 3.849 0.000) 3.849 10.965 ( 0.000 0.011 0.000) 0.011 11.093 ( -0.000 -1.229 0.000) 1.229 17.149 ( -0.000 2.348 0.000) 2.348 17.389 ( -0.000 -4.752 0.000) 4.752 17.766 ( 0.000 -2.156 0.000) 2.156 17.783 ( 0.000 -3.222 0.000) 3.222 18.622 ( -0.000 -0.292 0.000) 0.292 18.779 ( -0.000 -5.475 0.000) 5.475 19.304 ( 0.000 -1.736 0.000) 1.736 19.490 ( -0.000 -7.430 0.000) 7.430 ======================= Grid point 136 (62/66) ======================= q-point: ( 0.20 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 2.014 6.593 3.964) 7.952 1.204 ( 0.530 4.057 -1.905) 4.513 1.280 ( -1.535 -1.482 -0.416) 2.174 1.317 ( 1.196 7.102 -3.612) 8.057 1.354 ( -0.063 2.784 4.527) 5.315 1.423 ( -0.309 9.704 -1.783) 9.871 1.496 ( -2.099 3.998 -3.636) 5.797 1.518 ( -0.480 0.811 1.968) 2.182 1.574 ( 0.737 1.462 -0.236) 1.654 1.579 ( -4.940 11.559 2.650) 12.847 1.640 ( -1.693 11.649 0.957) 11.810 1.701 ( 2.140 -1.226 1.904) 3.116 1.729 ( 2.378 2.995 -1.719) 4.193 1.836 ( -1.721 4.775 -1.397) 5.264 1.896 ( 1.320 2.760 -0.471) 3.095 1.950 ( 1.029 0.890 -0.947) 1.658 2.098 ( -0.493 5.779 -0.469) 5.819 2.114 ( 0.963 2.143 -0.381) 2.380 2.164 ( -1.096 1.325 0.094) 1.722 2.193 ( -1.403 3.538 -0.789) 3.887 2.218 ( -0.218 0.918 -0.174) 0.959 2.232 ( -0.477 3.445 -1.021) 3.625 2.267 ( -0.475 2.565 -0.562) 2.668 2.309 ( 1.603 -0.324 1.189) 2.022 2.389 ( 1.125 1.291 0.426) 1.764 2.400 ( 0.867 1.502 1.423) 2.243 2.508 ( 1.210 -4.251 3.980) 5.947 2.595 ( -1.224 -5.030 -2.231) 5.638 2.728 ( 3.182 0.425 -0.250) 3.220 2.753 ( 3.121 -1.138 -0.693) 3.393 2.951 ( 2.139 2.951 0.623) 3.698 3.182 ( 1.753 -1.357 -0.567) 2.288 3.338 ( 1.002 2.707 1.098) 3.088 3.441 ( -2.022 1.142 -2.383) 3.327 3.509 ( 1.039 0.589 1.588) 1.987 3.564 ( 0.268 0.016 0.582) 0.641 3.659 ( -0.711 1.305 -1.165) 1.888 3.694 ( 1.141 -0.270 0.901) 1.479 3.847 ( -0.908 0.010 -0.354) 0.975 3.865 ( -0.339 0.029 0.519) 0.620 3.965 ( -1.730 4.675 -0.279) 4.992 4.009 ( -2.874 2.532 -1.271) 4.036 4.129 ( -2.117 5.968 -0.092) 6.333 4.187 ( -2.135 5.307 0.482) 5.740 4.279 ( 0.450 6.842 0.351) 6.866 4.297 ( -0.430 3.982 0.140) 4.008 4.516 ( -1.007 6.485 -0.219) 6.567 4.635 ( 0.040 3.063 0.086) 3.065 7.468 ( 0.371 -4.668 0.405) 4.700 7.622 ( -1.916 -9.870 -3.170) 10.542 7.907 ( 1.805 -2.468 2.116) 3.718 8.076 ( 4.464 -6.930 4.784) 9.531 8.565 ( -3.719 2.898 -6.822) 8.293 8.629 ( -3.264 1.078 -3.593) 4.972 8.824 ( 3.611 7.066 5.275) 9.529 9.111 ( 1.793 0.599 2.239) 2.930 9.679 ( 2.457 4.161 -0.577) 4.866 9.791 ( -0.463 3.253 -2.535) 4.150 9.921 ( 3.592 0.083 1.318) 3.827 10.111 ( -1.701 -7.030 0.690) 7.265 10.763 ( -0.033 8.231 0.291) 8.236 10.871 ( -1.221 3.430 1.808) 4.065 10.942 ( -1.556 1.216 -2.804) 3.430 11.070 ( -2.356 -0.431 0.604) 2.470 17.149 ( 0.033 2.345 0.012) 2.346 17.385 ( -0.348 -4.663 -0.045) 4.677 17.765 ( -0.037 -2.145 0.059) 2.146 17.783 ( -0.031 -3.132 -0.010) 3.133 18.622 ( 0.019 -0.243 0.004) 0.244 18.789 ( 0.962 -5.894 0.030) 5.972 19.304 ( -0.063 -1.883 -0.180) 1.892 19.493 ( 0.231 -7.703 0.122) 7.707 ======================= Grid point 137 (63/66) ======================= q-point: ( 0.40 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 2.086 5.468 3.317) 6.727 1.237 ( 1.380 6.952 -3.684) 7.988 1.245 ( -0.518 5.879 1.190) 6.021 1.318 ( -0.164 9.234 0.992) 9.289 1.361 ( -0.648 5.754 -2.947) 6.497 1.428 ( 0.563 7.704 2.861) 8.237 1.437 ( -1.994 9.577 -1.793) 9.945 1.492 ( -3.305 6.357 1.767) 7.380 1.529 ( -0.094 1.598 -0.150) 1.607 1.569 ( -1.057 9.307 -1.925) 9.563 1.645 ( 2.711 0.492 2.602) 3.790 1.698 ( -2.160 1.121 -1.655) 2.943 1.764 ( 0.735 2.378 1.593) 2.955 1.826 ( 0.706 1.708 -1.046) 2.124 1.933 ( 1.856 2.259 1.222) 3.168 1.965 ( 0.309 1.494 -2.665) 3.071 2.069 ( -0.876 2.434 -0.141) 2.590 2.111 ( -1.698 0.377 -0.874) 1.946 2.160 ( 0.245 -3.308 0.415) 3.343 2.167 ( -0.825 -2.019 -0.365) 2.212 2.195 ( -0.980 -0.831 0.054) 1.286 2.247 ( 0.755 3.265 -0.148) 3.354 2.280 ( 1.581 6.207 0.060) 6.406 2.327 ( 0.022 -0.522 -0.193) 0.557 2.397 ( -0.025 4.078 0.262) 4.087 2.416 ( 0.544 1.327 0.911) 1.699 2.534 ( 1.159 -4.043 3.960) 5.777 2.579 ( -0.537 -1.468 -2.711) 3.130 2.785 ( 2.269 0.688 -1.226) 2.669 2.795 ( 1.139 -1.162 0.385) 1.672 2.994 ( 1.778 0.930 0.572) 2.087 3.209 ( 0.906 -1.137 -0.345) 1.494 3.359 ( 0.846 1.015 1.052) 1.689 3.413 ( -0.804 2.392 -1.443) 2.908 3.520 ( 0.205 -0.109 0.583) 0.627 3.568 ( 0.156 -0.201 0.408) 0.480 3.648 ( -0.385 2.430 -0.693) 2.556 3.716 ( 0.983 -0.704 0.605) 1.352 3.838 ( 0.011 -0.431 -0.022) 0.431 3.856 ( -0.521 0.250 0.316) 0.659 3.920 ( -2.489 5.570 -0.638) 6.134 3.962 ( -1.446 3.349 -0.758) 3.726 4.102 ( -0.601 5.452 -0.211) 5.489 4.144 ( -1.927 4.670 0.620) 5.090 4.285 ( 0.193 5.955 0.116) 5.959 4.289 ( -0.328 4.734 0.108) 4.747 4.501 ( -0.506 7.389 -0.142) 7.408 4.636 ( 0.008 2.822 0.051) 2.823 7.477 ( 0.431 -4.577 0.532) 4.628 7.589 ( -1.168 -8.434 -1.986) 8.743 7.940 ( 1.251 -1.398 1.531) 2.421 8.154 ( 2.838 -7.250 3.031) 8.355 8.519 ( -0.638 2.086 -2.721) 3.488 8.558 ( -3.374 2.443 -3.178) 5.239 8.879 ( 1.669 6.015 2.402) 6.689 9.139 ( 0.829 0.861 1.099) 1.624 9.723 ( 1.646 4.237 0.061) 4.546 9.792 ( 0.436 1.892 -1.758) 2.619 9.980 ( 2.110 -1.529 0.457) 2.646 10.077 ( -1.488 -5.433 0.608) 5.666 10.767 ( 0.421 8.333 0.503) 8.359 10.829 ( -2.400 3.845 0.501) 4.560 10.939 ( 0.995 1.248 -1.962) 2.530 11.021 ( -2.403 1.696 0.898) 3.075 17.150 ( 0.022 2.340 0.007) 2.340 17.379 ( -0.214 -4.524 -0.027) 4.529 17.765 ( -0.007 -2.142 0.041) 2.143 17.782 ( -0.036 -2.969 -0.011) 2.969 18.622 ( 0.037 -0.206 0.001) 0.209 18.805 ( 0.561 -6.514 0.019) 6.538 19.303 ( -0.032 -2.134 -0.104) 2.136 19.497 ( 0.135 -8.128 0.070) 8.129 ======================= Grid point 140 (64/66) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.000 0.663 -0.000) 0.663 1.202 ( 0.000 -1.371 0.000) 1.371 1.272 ( -0.000 2.178 0.000) 2.178 1.327 ( -0.000 -1.339 -0.000) 1.339 1.434 ( 0.000 3.503 -0.000) 3.503 1.507 ( -0.000 -2.693 -0.000) 2.693 1.509 ( 0.000 1.704 0.000) 1.704 1.549 ( -0.000 -0.728 0.000) 0.728 1.631 ( 0.000 3.750 -0.000) 3.750 1.645 ( 0.000 0.290 0.000) 0.290 1.727 ( 0.000 3.186 0.000) 3.186 1.809 ( -0.000 -1.642 0.000) 1.642 1.924 ( 0.000 8.823 0.000) 8.823 1.960 ( -0.000 6.730 0.000) 6.730 2.004 ( -0.000 6.643 -0.000) 6.643 2.035 ( -0.000 5.228 0.000) 5.228 2.110 ( -0.000 -0.240 0.000) 0.240 2.178 ( 0.000 -4.505 0.000) 4.505 2.230 ( 0.000 3.400 -0.000) 3.400 2.236 ( 0.000 0.405 0.000) 0.405 2.264 ( -0.000 1.368 0.000) 1.368 2.277 ( 0.000 -1.538 0.000) 1.538 2.313 ( 0.000 4.060 0.000) 4.060 2.345 ( 0.000 0.842 -0.000) 0.842 2.365 ( -0.000 -4.077 0.000) 4.077 2.385 ( -0.000 3.434 0.000) 3.434 2.402 ( 0.000 -3.281 -0.000) 3.281 2.465 ( 0.000 -5.660 0.000) 5.660 2.666 ( 0.000 -0.684 0.000) 0.684 2.685 ( -0.000 -2.116 0.000) 2.116 2.999 ( 0.000 3.369 0.000) 3.369 3.088 ( -0.000 -4.822 0.000) 4.822 3.383 ( -0.000 2.194 0.000) 2.194 3.428 ( 0.000 -2.333 0.000) 2.333 3.543 ( -0.000 2.058 0.000) 2.058 3.566 ( -0.000 -0.223 0.000) 0.223 3.678 ( 0.000 0.205 0.000) 0.205 3.680 ( -0.000 -0.015 -0.000) 0.015 3.861 ( 0.000 0.004 0.000) 0.004 3.862 ( -0.000 -0.120 -0.000) 0.120 4.060 ( 0.000 2.581 0.000) 2.581 4.076 ( -0.000 0.998 0.000) 0.998 4.258 ( -0.000 3.111 0.000) 3.111 4.277 ( -0.000 1.338 0.000) 1.338 4.388 ( 0.000 2.944 -0.000) 2.944 4.388 ( -0.000 3.102 0.000) 3.102 4.644 ( 0.000 4.286 0.000) 4.286 4.682 ( -0.000 0.624 0.000) 0.624 7.407 ( -0.000 -0.314 0.000) 0.314 7.464 ( -0.000 -5.936 0.000) 5.936 7.853 ( 0.000 0.196 0.000) 0.196 7.903 ( 0.000 -4.545 0.000) 4.545 8.652 ( 0.000 1.416 0.000) 1.416 8.671 ( -0.000 -0.222 -0.000) 0.222 8.941 ( 0.000 6.927 0.000) 6.927 9.054 ( -0.000 -3.751 0.000) 3.751 9.781 ( 0.000 7.223 0.000) 7.223 9.860 ( -0.000 2.100 -0.000) 2.100 9.879 ( 0.000 -0.832 0.000) 0.832 9.956 ( 0.000 -8.315 0.000) 8.315 10.903 ( 0.000 4.237 0.000) 4.237 10.926 ( -0.000 0.916 0.000) 0.916 10.978 ( 0.000 1.837 0.000) 1.837 11.045 ( -0.000 -3.344 0.000) 3.344 17.210 ( -0.000 3.537 0.000) 3.537 17.293 ( -0.000 -4.385 0.000) 4.385 17.735 ( 0.000 -0.718 0.000) 0.718 17.739 ( -0.000 -1.120 0.000) 1.120 18.633 ( -0.000 1.484 0.000) 1.484 18.685 ( 0.000 -3.524 0.000) 3.524 19.300 ( 0.000 1.372 0.000) 1.372 19.363 ( -0.000 -4.679 0.000) 4.679 ======================= Grid point 142 (65/66) ======================= q-point: ( 0.20 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 3.027 1.239 0.394) 3.295 1.243 ( 3.908 -0.682 0.993) 4.090 1.296 ( 2.859 3.623 0.175) 4.619 1.356 ( 3.173 -0.760 1.760) 3.707 1.436 ( 0.312 2.927 -3.137) 4.302 1.499 ( -0.257 0.049 -2.976) 2.988 1.528 ( 1.378 1.176 -2.869) 3.393 1.563 ( 1.615 -0.978 0.734) 2.026 1.631 ( 0.498 4.910 4.692) 6.810 1.672 ( 2.036 -0.213 0.532) 2.115 1.722 ( -0.471 2.287 0.593) 2.409 1.822 ( 0.864 -1.982 -1.248) 2.497 1.873 ( -6.055 10.624 0.534) 12.240 1.927 ( -4.020 7.315 1.031) 8.410 1.966 ( -2.703 3.714 -0.469) 4.617 2.010 ( -2.494 4.427 0.217) 5.086 2.074 ( -2.036 -3.248 0.812) 3.918 2.109 ( -5.756 -6.601 -0.339) 8.765 2.164 ( -3.747 0.496 -0.212) 3.786 2.208 ( -4.625 -3.131 -1.041) 5.681 2.260 ( 0.171 3.038 0.627) 3.107 2.306 ( -0.672 5.268 -1.960) 5.661 2.314 ( 3.042 1.193 0.188) 3.273 2.337 ( 0.354 0.841 1.205) 1.512 2.396 ( 2.149 -0.542 2.417) 3.279 2.439 ( 1.354 -0.383 0.025) 1.408 2.444 ( 1.714 -1.061 -1.531) 2.531 2.471 ( 4.385 -4.043 -1.050) 6.057 2.704 ( 3.538 -0.951 0.437) 3.690 2.719 ( 2.828 -1.945 -0.560) 3.478 3.010 ( 1.104 3.377 -0.034) 3.553 3.103 ( 1.387 -5.152 0.027) 5.336 3.383 ( 0.011 1.881 0.448) 1.934 3.421 ( -0.634 -1.811 -0.302) 1.942 3.545 ( 0.151 1.772 0.323) 1.807 3.566 ( 0.001 -0.278 0.321) 0.425 3.680 ( 0.330 0.645 -0.178) 0.746 3.689 ( 0.784 -0.271 0.338) 0.895 3.851 ( -0.842 0.311 -0.236) 0.928 3.859 ( -0.498 -0.436 0.137) 0.676 4.045 ( -1.538 2.479 -0.320) 2.935 4.056 ( -1.971 1.341 -0.681) 2.479 4.233 ( -2.251 3.458 -0.059) 4.126 4.258 ( -2.118 1.187 -0.014) 2.428 4.384 ( -0.401 3.016 0.245) 3.053 4.388 ( -0.044 2.832 0.149) 2.836 4.641 ( -0.305 4.459 0.016) 4.470 4.681 ( -0.147 0.565 -0.002) 0.584 7.410 ( 0.352 -0.482 -0.722) 0.937 7.459 ( -0.383 -5.322 -2.011) 5.702 7.885 ( 3.031 0.771 2.686) 4.122 7.945 ( 3.873 -4.940 3.509) 7.192 8.612 ( -3.335 1.856 -4.610) 5.986 8.638 ( -3.104 -0.543 -3.806) 4.941 8.971 ( 2.534 6.595 3.433) 7.855 9.080 ( 2.159 -3.584 2.798) 5.034 9.782 ( 0.424 5.485 -1.559) 5.718 9.842 ( -0.867 1.061 -2.237) 2.624 9.914 ( 2.390 -0.452 1.190) 2.708 9.964 ( 0.683 -6.304 1.380) 6.489 10.897 ( -0.550 3.836 -0.025) 3.875 10.919 ( -0.743 1.082 0.492) 1.402 10.968 ( -0.860 2.184 -0.718) 2.455 11.035 ( -0.998 -2.961 0.209) 3.132 17.210 ( -0.018 3.486 0.003) 3.487 17.292 ( -0.161 -4.293 -0.007) 4.296 17.735 ( 0.035 -0.671 0.017) 0.672 17.739 ( 0.079 -1.110 -0.011) 1.113 18.635 ( 0.127 1.571 0.003) 1.576 18.689 ( 0.390 -3.726 0.007) 3.746 19.297 ( -0.234 1.353 -0.038) 1.374 19.361 ( -0.141 -4.797 0.026) 4.799 ======================= Grid point 143 (66/66) ======================= q-point: ( 0.40 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 1.444 2.593 0.269) 2.980 1.290 ( 1.055 0.864 -0.105) 1.368 1.379 ( 4.074 4.028 3.894) 6.927 1.440 ( 2.995 4.398 -2.198) 5.758 1.447 ( 3.087 -1.515 2.345) 4.162 1.496 ( -0.357 -0.972 -6.231) 6.317 1.548 ( 1.360 7.515 -3.427) 8.370 1.607 ( 2.399 0.987 0.430) 2.629 1.653 ( 1.548 4.490 4.145) 6.303 1.686 ( -5.413 5.827 3.334) 8.624 1.703 ( 0.546 3.504 -2.351) 4.255 1.750 ( -1.852 2.210 0.474) 2.923 1.820 ( -6.371 -1.544 0.592) 6.582 1.845 ( -0.317 0.082 -0.632) 0.712 1.904 ( -1.692 1.636 0.324) 2.376 1.984 ( -0.656 -0.105 0.137) 0.678 2.042 ( -1.540 -3.914 -0.271) 4.215 2.053 ( -0.400 -3.642 -0.477) 3.695 2.116 ( -1.490 0.052 0.621) 1.615 2.125 ( -3.128 -2.219 -0.527) 3.871 2.263 ( 0.201 3.775 -0.011) 3.780 2.285 ( -0.825 3.769 -0.353) 3.875 2.331 ( 0.037 -1.406 0.341) 1.447 2.361 ( 0.351 -1.117 -0.282) 1.204 2.428 ( 0.870 -0.482 1.940) 2.180 2.443 ( 1.169 0.667 -1.102) 1.740 2.489 ( 1.318 2.723 -0.691) 3.103 2.538 ( 2.127 -2.184 0.133) 3.052 2.759 ( 1.510 -1.361 -0.137) 2.037 2.764 ( 1.900 -1.613 -0.307) 2.511 3.031 ( 0.829 3.030 0.055) 3.142 3.125 ( 0.692 -5.490 -0.030) 5.534 3.385 ( 0.125 1.416 0.385) 1.473 3.413 ( -0.153 -1.207 -0.086) 1.220 3.547 ( 0.020 1.528 0.133) 1.533 3.566 ( -0.038 -0.365 0.183) 0.410 3.687 ( 0.299 1.214 -0.146) 1.259 3.704 ( 0.623 -0.558 0.223) 0.866 3.837 ( -0.455 0.411 -0.035) 0.614 3.849 ( -0.371 -0.598 0.092) 0.710 4.013 ( -1.417 2.719 -0.341) 3.085 4.022 ( -1.177 1.754 -0.513) 2.174 4.198 ( -1.029 3.150 -0.035) 3.314 4.215 ( -1.837 1.594 0.132) 2.435 4.377 ( -0.222 3.199 0.076) 3.207 4.388 ( -0.001 2.454 0.123) 2.457 4.636 ( -0.167 4.664 0.000) 4.667 4.678 ( -0.101 0.479 0.002) 0.490 7.417 ( 0.331 -0.803 -0.288) 0.915 7.453 ( -0.185 -4.306 -1.215) 4.478 7.940 ( 2.000 1.617 1.793) 3.135 8.013 ( 2.481 -5.470 2.240) 6.411 8.558 ( -1.762 1.758 -2.488) 3.520 8.583 ( -2.032 -0.327 -2.397) 3.159 9.010 ( 1.214 6.151 1.705) 6.497 9.112 ( 0.969 -3.320 1.376) 3.722 9.799 ( 1.297 2.978 -0.537) 3.292 9.826 ( -0.943 0.841 -1.240) 1.770 9.950 ( 1.219 -1.009 0.279) 1.607 9.974 ( 0.268 -3.704 0.801) 3.799 10.887 ( -0.343 2.843 -0.039) 2.864 10.905 ( -0.607 2.508 0.390) 2.610 10.956 ( -0.308 1.787 -0.566) 1.900 11.016 ( -0.757 -2.147 0.192) 2.284 17.210 ( -0.010 3.404 0.002) 3.404 17.289 ( -0.100 -4.145 -0.005) 4.146 17.736 ( 0.027 -0.603 0.009) 0.604 17.741 ( 0.044 -1.082 -0.006) 1.083 18.637 ( 0.084 1.696 0.002) 1.699 18.696 ( 0.235 -4.034 0.004) 4.041 19.293 ( -0.144 1.319 -0.023) 1.327 19.359 ( -0.089 -4.984 0.015) 4.985 =================== 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 3/15840 10.0 56.599 68.726 37.920 0.000 1.241 0.000 3/15840 20.0 12.616 23.346 9.104 0.000 0.931 0.000 3/15840 30.0 6.645 13.745 4.857 0.000 0.555 0.000 3/15840 40.0 4.514 9.783 3.317 0.000 0.394 0.000 3/15840 50.0 3.434 7.629 2.533 0.000 0.311 0.000 3/15840 60.0 2.783 6.275 2.060 0.000 0.261 0.000 3/15840 70.0 2.347 5.344 1.743 0.000 0.227 0.000 3/15840 80.0 2.034 4.663 1.516 0.000 0.203 0.000 3/15840 90.0 1.798 4.142 1.343 0.000 0.185 0.000 3/15840 100.0 1.613 3.729 1.208 0.000 0.170 0.000 3/15840 110.0 1.463 3.393 1.098 0.000 0.158 0.000 3/15840 120.0 1.340 3.113 1.007 0.000 0.147 0.000 3/15840 130.0 1.237 2.876 0.930 0.000 0.137 0.000 3/15840 140.0 1.148 2.673 0.864 0.000 0.129 0.000 3/15840 150.0 1.071 2.497 0.806 0.000 0.121 0.000 3/15840 160.0 1.004 2.342 0.756 0.000 0.115 0.000 3/15840 170.0 0.945 2.206 0.712 0.000 0.108 0.000 3/15840 180.0 0.893 2.084 0.672 0.000 0.103 0.000 3/15840 190.0 0.846 1.975 0.637 0.000 0.098 0.000 3/15840 200.0 0.804 1.877 0.605 0.000 0.093 0.000 3/15840 210.0 0.765 1.788 0.576 0.000 0.089 0.000 3/15840 220.0 0.731 1.708 0.550 0.000 0.085 0.000 3/15840 230.0 0.699 1.634 0.526 0.000 0.082 0.000 3/15840 240.0 0.670 1.566 0.504 0.000 0.078 0.000 3/15840 250.0 0.643 1.504 0.484 0.000 0.075 0.000 3/15840 260.0 0.618 1.446 0.465 0.000 0.072 0.000 3/15840 270.0 0.596 1.393 0.448 0.000 0.070 0.000 3/15840 280.0 0.574 1.344 0.432 0.000 0.067 0.000 3/15840 290.0 0.554 1.298 0.417 0.000 0.065 0.000 3/15840 300.0 0.536 1.254 0.403 0.000 0.063 0.000 3/15840 310.0 0.519 1.214 0.390 0.000 0.061 0.000 3/15840 320.0 0.503 1.177 0.378 0.000 0.059 0.000 3/15840 330.0 0.487 1.141 0.367 0.000 0.057 0.000 3/15840 340.0 0.473 1.108 0.356 0.000 0.056 0.000 3/15840 350.0 0.459 1.076 0.346 0.000 0.054 0.000 3/15840 360.0 0.447 1.046 0.336 0.000 0.053 0.000 3/15840 370.0 0.435 1.018 0.327 0.000 0.051 0.000 3/15840 380.0 0.423 0.992 0.318 0.000 0.050 0.000 3/15840 390.0 0.412 0.966 0.310 0.000 0.048 0.000 3/15840 400.0 0.402 0.942 0.302 0.000 0.047 0.000 3/15840 410.0 0.392 0.919 0.295 0.000 0.046 0.000 3/15840 420.0 0.383 0.898 0.288 0.000 0.045 0.000 3/15840 430.0 0.374 0.877 0.281 0.000 0.044 0.000 3/15840 440.0 0.366 0.857 0.275 0.000 0.043 0.000 3/15840 450.0 0.357 0.838 0.269 0.000 0.042 0.000 3/15840 460.0 0.350 0.820 0.263 0.000 0.041 0.000 3/15840 470.0 0.342 0.803 0.257 0.000 0.040 0.000 3/15840 480.0 0.335 0.786 0.252 0.000 0.039 0.000 3/15840 490.0 0.328 0.770 0.247 0.000 0.039 0.000 3/15840 500.0 0.322 0.755 0.242 0.000 0.038 0.000 3/15840 510.0 0.315 0.740 0.237 0.000 0.037 0.000 3/15840 520.0 0.309 0.726 0.233 0.000 0.036 0.000 3/15840 530.0 0.304 0.712 0.228 0.000 0.036 0.000 3/15840 540.0 0.298 0.699 0.224 0.000 0.035 0.000 3/15840 550.0 0.293 0.686 0.220 0.000 0.034 0.000 3/15840 560.0 0.287 0.674 0.216 0.000 0.034 0.000 3/15840 570.0 0.282 0.662 0.212 0.000 0.033 0.000 3/15840 580.0 0.277 0.651 0.208 0.000 0.033 0.000 3/15840 590.0 0.273 0.640 0.205 0.000 0.032 0.000 3/15840 600.0 0.268 0.629 0.202 0.000 0.032 0.000 3/15840 610.0 0.264 0.619 0.198 0.000 0.031 0.000 3/15840 620.0 0.260 0.609 0.195 0.000 0.031 0.000 3/15840 630.0 0.255 0.599 0.192 0.000 0.030 0.000 3/15840 640.0 0.251 0.590 0.189 0.000 0.030 0.000 3/15840 650.0 0.248 0.581 0.186 0.000 0.029 0.000 3/15840 660.0 0.244 0.572 0.183 0.000 0.029 0.000 3/15840 670.0 0.240 0.564 0.180 0.000 0.028 0.000 3/15840 680.0 0.237 0.555 0.178 0.000 0.028 0.000 3/15840 690.0 0.233 0.547 0.175 0.000 0.027 0.000 3/15840 700.0 0.230 0.540 0.173 0.000 0.027 0.000 3/15840 710.0 0.227 0.532 0.170 0.000 0.027 0.000 3/15840 720.0 0.224 0.525 0.168 0.000 0.026 0.000 3/15840 730.0 0.220 0.518 0.166 0.000 0.026 0.000 3/15840 740.0 0.217 0.511 0.163 0.000 0.026 0.000 3/15840 750.0 0.215 0.504 0.161 0.000 0.025 0.000 3/15840 760.0 0.212 0.497 0.159 0.000 0.025 0.000 3/15840 770.0 0.209 0.491 0.157 0.000 0.025 0.000 3/15840 780.0 0.206 0.484 0.155 0.000 0.024 0.000 3/15840 790.0 0.204 0.478 0.153 0.000 0.024 0.000 3/15840 800.0 0.201 0.472 0.151 0.000 0.024 0.000 3/15840 810.0 0.199 0.467 0.149 0.000 0.023 0.000 3/15840 820.0 0.196 0.461 0.147 0.000 0.023 0.000 3/15840 830.0 0.194 0.455 0.146 0.000 0.023 0.000 3/15840 840.0 0.192 0.450 0.144 0.000 0.023 0.000 3/15840 850.0 0.189 0.445 0.142 0.000 0.022 0.000 3/15840 860.0 0.187 0.439 0.141 0.000 0.022 0.000 3/15840 870.0 0.185 0.434 0.139 0.000 0.022 0.000 3/15840 880.0 0.183 0.430 0.137 0.000 0.022 0.000 3/15840 890.0 0.181 0.425 0.136 0.000 0.021 0.000 3/15840 900.0 0.179 0.420 0.134 0.000 0.021 0.000 3/15840 910.0 0.177 0.415 0.133 0.000 0.021 0.000 3/15840 920.0 0.175 0.411 0.131 0.000 0.021 0.000 3/15840 930.0 0.173 0.406 0.130 0.000 0.020 0.000 3/15840 940.0 0.171 0.402 0.129 0.000 0.020 0.000 3/15840 950.0 0.169 0.398 0.127 0.000 0.020 0.000 3/15840 960.0 0.168 0.394 0.126 0.000 0.020 0.000 3/15840 970.0 0.166 0.390 0.125 0.000 0.020 0.000 3/15840 980.0 0.164 0.386 0.123 0.000 0.019 0.000 3/15840 990.0 0.163 0.382 0.122 0.000 0.019 0.000 3/15840 1000.0 0.161 0.378 0.121 0.000 0.019 0.000 3/15840 Thermal conductivity related properties were written into "kappa-m5114.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:02:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|