----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:31:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.201457989542075 3.003063170440640 4.055988866666662 b -5.201457989542064 3.003063170440640 4.055988866666662 c 0.000000000000000 -6.006126340881281 4.055988866666662 Atomic positions (fractional): *1 Ba 0.89822129080502 0.25000000000000 0.60177870919498 137.327 2 Ba 0.10177870919498 0.75000000000000 0.39822129080502 137.327 3 Ba 0.60177870919498 0.89822129080502 0.25000000000000 137.327 4 Ba 0.75000000000000 0.39822129080502 0.10177870919498 137.327 5 Ba 0.39822129080502 0.10177870919498 0.75000000000000 137.327 6 Ba 0.25000000000000 0.60177870919498 0.89822129080502 137.327 *7 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 8 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 *9 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 10 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 *11 O 0.91799767593220 0.71976158357320 0.05263864275751 15.999 12 O 0.71976158357320 0.05263864275751 0.91799767593220 15.999 13 O 0.94736135724249 0.08200232406780 0.28023841642681 15.999 14 O 0.05263864275751 0.91799767593220 0.71976158357320 15.999 15 O 0.58200232406780 0.44736135724249 0.78023841642681 15.999 16 O 0.78023841642681 0.58200232406780 0.44736135724249 15.999 17 O 0.08200232406780 0.28023841642681 0.94736135724249 15.999 18 O 0.28023841642681 0.94736135724249 0.08200232406780 15.999 19 O 0.55263864275751 0.21976158357320 0.41799767593220 15.999 20 O 0.41799767593220 0.55263864275751 0.21976158357319 15.999 21 O 0.21976158357319 0.41799767593220 0.55263864275751 15.999 22 O 0.44736135724249 0.78023841642681 0.58200232406780 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.402915979084138 0.000000000000000 0.000000000000000 b -5.201457989542069 9.009189511321930 0.000000000000000 c 0.000000000000000 0.000000000000000 12.167966600000000 Atomic positions (fractional): *1 Ba 0.31488795747169 0.98155462413835 0.58333333333333 137.327 > 1 2 Ba 0.68511204252831 0.01844537586165 0.41666666666667 137.327 > 2 3 Ba 0.01844537586165 0.33333333333333 0.58333333333333 137.327 > 3 4 Ba 0.33333333333333 0.31488795747169 0.41666666666667 137.327 > 4 5 Ba 0.98155462413835 0.66666666666667 0.41666666666667 137.327 > 5 6 Ba 0.66666666666667 0.68511204252831 0.58333333333333 137.327 > 6 7 Ba 0.98155462413835 0.31488795747169 0.91666666666667 137.327 > 1 8 Ba 0.35177870919498 0.35177870919498 0.75000000000000 137.327 > 2 9 Ba 0.68511204252831 0.66666666666667 0.91666666666667 137.327 > 3 10 Ba 0.00000000000000 0.64822129080502 0.75000000000000 137.327 > 4 11 Ba 0.64822129080502 0.00000000000000 0.75000000000000 137.327 > 5 12 Ba 0.33333333333333 0.01844537586165 0.91666666666667 137.327 > 6 13 Ba 0.64822129080502 0.64822129080502 0.25000000000000 137.327 > 1 14 Ba 0.01844537586165 0.68511204252831 0.08333333333333 137.327 > 2 15 Ba 0.35177870919498 0.00000000000000 0.25000000000000 137.327 > 3 16 Ba 0.66666666666667 0.98155462413835 0.08333333333333 137.327 > 4 17 Ba 0.31488795747169 0.33333333333333 0.08333333333333 137.327 > 5 18 Ba 0.00000000000000 0.35177870919498 0.25000000000000 137.327 > 6 *19 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 7 20 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 8 21 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 7 22 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 8 23 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 7 24 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 8 *25 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 9 26 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 10 27 Bi 0.66666666666667 0.33333333333333 0.33333333333333 208.980 > 9 28 Bi 0.66666666666667 0.33333333333333 0.83333333333333 208.980 > 10 29 Bi 0.33333333333333 0.66666666666667 0.66666666666667 208.980 > 9 30 Bi 0.33333333333333 0.66666666666667 0.16666666666667 208.980 > 10 *31 O 0.35453170851123 0.51082732466346 0.56346596742097 15.999 > 11 32 O 0.15629561615223 0.64546829148877 0.56346596742097 15.999 > 12 33 O 0.51082732466346 0.15629561615223 0.43653403257903 15.999 > 13 34 O 0.48917267533654 0.84370438384777 0.56346596742097 15.999 > 14 35 O 0.97880162482210 0.82296228281889 0.60320069924570 15.999 > 15 36 O 0.17703771718111 0.15583934200321 0.60320069924570 15.999 > 16 37 O 0.64546829148877 0.48917267533654 0.43653403257903 15.999 > 17 38 O 0.84370438384777 0.35453170851123 0.43653403257903 15.999 > 18 39 O 0.15583934200321 0.97880162482210 0.39679930075430 15.999 > 19 40 O 0.02119837517790 0.17703771718111 0.39679930075430 15.999 > 20 41 O 0.82296228281889 0.84416065799679 0.39679930075430 15.999 > 21 42 O 0.84416065799679 0.02119837517790 0.60320069924570 15.999 > 22 43 O 0.02119837517790 0.84416065799679 0.89679930075430 15.999 > 11 44 O 0.82296228281889 0.97880162482210 0.89679930075430 15.999 > 12 45 O 0.17749399133012 0.48962894948556 0.76986736591236 15.999 > 13 46 O 0.15583934200321 0.17703771718111 0.89679930075430 15.999 > 14 47 O 0.64546829148877 0.15629561615223 0.93653403257903 15.999 > 15 48 O 0.84370438384777 0.48917267533654 0.93653403257903 15.999 > 16 49 O 0.31213495815544 0.82250600866988 0.76986736591236 15.999 > 17 50 O 0.51037105051444 0.68786504184456 0.76986736591236 15.999 > 18 51 O 0.82250600866988 0.31213495815544 0.73013263408764 15.999 > 19 52 O 0.68786504184456 0.51037105051444 0.73013263408764 15.999 > 20 53 O 0.48962894948556 0.17749399133012 0.73013263408764 15.999 > 21 54 O 0.51082732466346 0.35453170851123 0.93653403257903 15.999 > 22 55 O 0.68786504184456 0.17749399133012 0.23013263408764 15.999 > 11 56 O 0.48962894948556 0.31213495815544 0.23013263408764 15.999 > 12 57 O 0.84416065799679 0.82296228281889 0.10320069924570 15.999 > 13 58 O 0.82250600866988 0.51037105051444 0.23013263408764 15.999 > 14 59 O 0.31213495815544 0.48962894948556 0.26986736591236 15.999 > 15 60 O 0.51037105051444 0.82250600866988 0.26986736591236 15.999 > 16 61 O 0.97880162482210 0.15583934200321 0.10320069924570 15.999 > 17 62 O 0.17703771718111 0.02119837517790 0.10320069924570 15.999 > 18 63 O 0.48917267533654 0.64546829148877 0.06346596742097 15.999 > 19 64 O 0.35453170851123 0.84370438384777 0.06346596742097 15.999 > 20 65 O 0.15629561615223 0.51082732466346 0.06346596742097 15.999 > 21 66 O 0.17749399133012 0.68786504184456 0.26986736591236 15.999 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.402915979084138 0.000000000000000 0.000000000000000 b -5.201457989542069 9.009189511321930 0.000000000000000 c 0.000000000000000 0.000000000000000 12.167966600000000 Atomic positions (fractional): *1 Ba 0.31488795747169 0.98155462413835 0.58333333333333 137.327 > 1 2 Ba 0.68511204252831 0.01844537586165 0.41666666666667 137.327 > 2 3 Ba 0.01844537586165 0.33333333333333 0.58333333333333 137.327 > 3 4 Ba 0.33333333333333 0.31488795747169 0.41666666666667 137.327 > 4 5 Ba 0.98155462413835 0.66666666666667 0.41666666666667 137.327 > 5 6 Ba 0.66666666666667 0.68511204252831 0.58333333333333 137.327 > 6 7 Ba 0.98155462413835 0.31488795747169 0.91666666666667 137.327 > 1 8 Ba 0.35177870919498 0.35177870919498 0.75000000000000 137.327 > 2 9 Ba 0.68511204252831 0.66666666666667 0.91666666666667 137.327 > 3 10 Ba 0.00000000000000 0.64822129080502 0.75000000000000 137.327 > 4 11 Ba 0.64822129080502 0.00000000000000 0.75000000000000 137.327 > 5 12 Ba 0.33333333333333 0.01844537586165 0.91666666666667 137.327 > 6 13 Ba 0.64822129080502 0.64822129080502 0.25000000000000 137.327 > 1 14 Ba 0.01844537586165 0.68511204252831 0.08333333333333 137.327 > 2 15 Ba 0.35177870919498 0.00000000000000 0.25000000000000 137.327 > 3 16 Ba 0.66666666666667 0.98155462413835 0.08333333333333 137.327 > 4 17 Ba 0.31488795747169 0.33333333333333 0.08333333333333 137.327 > 5 18 Ba 0.00000000000000 0.35177870919498 0.25000000000000 137.327 > 6 *19 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 7 20 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 8 21 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 7 22 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 8 23 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 7 24 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 8 *25 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 9 26 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 10 27 Bi 0.66666666666667 0.33333333333333 0.33333333333333 208.980 > 9 28 Bi 0.66666666666667 0.33333333333333 0.83333333333333 208.980 > 10 29 Bi 0.33333333333333 0.66666666666667 0.66666666666667 208.980 > 9 30 Bi 0.33333333333333 0.66666666666667 0.16666666666667 208.980 > 10 *31 O 0.35453170851123 0.51082732466346 0.56346596742097 15.999 > 11 32 O 0.15629561615223 0.64546829148877 0.56346596742097 15.999 > 12 33 O 0.51082732466346 0.15629561615223 0.43653403257903 15.999 > 13 34 O 0.48917267533654 0.84370438384777 0.56346596742097 15.999 > 14 35 O 0.97880162482210 0.82296228281889 0.60320069924570 15.999 > 15 36 O 0.17703771718111 0.15583934200321 0.60320069924570 15.999 > 16 37 O 0.64546829148877 0.48917267533654 0.43653403257903 15.999 > 17 38 O 0.84370438384777 0.35453170851123 0.43653403257903 15.999 > 18 39 O 0.15583934200321 0.97880162482210 0.39679930075430 15.999 > 19 40 O 0.02119837517790 0.17703771718111 0.39679930075430 15.999 > 20 41 O 0.82296228281889 0.84416065799679 0.39679930075430 15.999 > 21 42 O 0.84416065799679 0.02119837517790 0.60320069924570 15.999 > 22 43 O 0.02119837517790 0.84416065799679 0.89679930075430 15.999 > 11 44 O 0.82296228281889 0.97880162482210 0.89679930075430 15.999 > 12 45 O 0.17749399133012 0.48962894948556 0.76986736591236 15.999 > 13 46 O 0.15583934200321 0.17703771718111 0.89679930075430 15.999 > 14 47 O 0.64546829148877 0.15629561615223 0.93653403257903 15.999 > 15 48 O 0.84370438384777 0.48917267533654 0.93653403257903 15.999 > 16 49 O 0.31213495815544 0.82250600866988 0.76986736591236 15.999 > 17 50 O 0.51037105051444 0.68786504184456 0.76986736591236 15.999 > 18 51 O 0.82250600866988 0.31213495815544 0.73013263408764 15.999 > 19 52 O 0.68786504184456 0.51037105051444 0.73013263408764 15.999 > 20 53 O 0.48962894948556 0.17749399133012 0.73013263408764 15.999 > 21 54 O 0.51082732466346 0.35453170851123 0.93653403257903 15.999 > 22 55 O 0.68786504184456 0.17749399133012 0.23013263408764 15.999 > 11 56 O 0.48962894948556 0.31213495815544 0.23013263408764 15.999 > 12 57 O 0.84416065799679 0.82296228281889 0.10320069924570 15.999 > 13 58 O 0.82250600866988 0.51037105051444 0.23013263408764 15.999 > 14 59 O 0.31213495815544 0.48962894948556 0.26986736591236 15.999 > 15 60 O 0.51037105051444 0.82250600866988 0.26986736591236 15.999 > 16 61 O 0.97880162482210 0.15583934200321 0.10320069924570 15.999 > 17 62 O 0.17703771718111 0.02119837517790 0.10320069924570 15.999 > 18 63 O 0.48917267533654 0.64546829148877 0.06346596742097 15.999 > 19 64 O 0.35453170851123 0.84370438384777 0.06346596742097 15.999 > 20 65 O 0.15629561615223 0.51082732466346 0.06346596742097 15.999 > 21 66 O 0.17749399133012 0.68786504184456 0.26986736591236 15.999 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4352649 0.0000000 0.0000000 -0.0000000 4.4352649 0.0000000 0.0000000 0.0000000 4.2405883 -------------------------- Born effective charges -------------------------- 1 Ba 2.7904588 -0.0645296 0.3864005 -0.0645296 2.7159465 -0.2230884 0.3972582 -0.2293572 2.5793157 2 Ba 2.7904588 -0.0645296 0.3864005 -0.0645296 2.7159465 -0.2230884 0.3972582 -0.2293572 2.5793157 3 Ba 2.6786903 -0.0000000 -0.0000000 0.0000000 2.8277150 0.4461768 0.0000000 0.4587143 2.5793157 4 Ba 2.7904588 0.0645296 -0.3864005 0.0645296 2.7159465 -0.2230884 -0.3972582 -0.2293572 2.5793157 5 Ba 2.6786903 -0.0000000 -0.0000000 0.0000000 2.8277150 0.4461768 0.0000000 0.4587143 2.5793157 6 Ba 2.7904588 0.0645296 -0.3864005 0.0645296 2.7159465 -0.2230884 -0.3972582 -0.2293572 2.5793157 7 Na 0.8758045 0.0000000 -0.0000000 0.0000000 0.8758045 -0.0000000 0.0000000 0.0000000 1.3478293 8 Na 0.8758045 0.0000000 -0.0000000 0.0000000 0.8758045 -0.0000000 0.0000000 0.0000000 1.3478293 9 Bi 4.6371992 0.1065915 -0.0000000 -0.1065915 4.6371992 -0.0000000 0.0000000 0.0000000 3.9357359 10 Bi 4.6371992 -0.1065915 -0.0000000 0.1065915 4.6371992 -0.0000000 0.0000000 0.0000000 3.9357359 11 O -2.2146456 0.1753941 0.3160590 0.2983927 -2.3762249 -0.4257991 0.3318684 -0.4597277 -2.1702520 12 O -2.5409858 -0.1099801 -0.5267823 0.0130185 -2.0498847 -0.0608156 -0.5640701 -0.0575426 -2.1702520 13 O -2.1306744 -0.2499119 0.2107233 -0.1269133 -2.4601961 0.4866146 0.2322016 0.5172704 -2.1702520 14 O -2.1306744 -0.2499119 0.2107233 -0.1269133 -2.4601961 0.4866146 0.2322016 0.5172704 -2.1702520 15 O -2.1306744 0.2499119 -0.2107233 0.1269133 -2.4601961 0.4866146 -0.2322016 0.5172704 -2.1702520 16 O -2.2146456 -0.1753941 -0.3160590 -0.2983927 -2.3762249 -0.4257991 -0.3318684 -0.4597277 -2.1702520 17 O -2.2146456 0.1753941 0.3160590 0.2983927 -2.3762249 -0.4257991 0.3318684 -0.4597277 -2.1702520 18 O -2.5409858 -0.1099801 -0.5267823 0.0130185 -2.0498847 -0.0608156 -0.5640701 -0.0575426 -2.1702520 19 O -2.5409858 0.1099801 0.5267823 -0.0130185 -2.0498847 -0.0608156 0.5640701 -0.0575426 -2.1702520 20 O -2.1306744 0.2499119 -0.2107233 0.1269133 -2.4601961 0.4866146 -0.2322016 0.5172704 -2.1702520 21 O -2.2146456 -0.1753941 -0.3160590 -0.2983927 -2.3762249 -0.4257991 -0.3318684 -0.4597277 -2.1702520 22 O -2.5409858 0.1099801 0.5267823 -0.0130185 -2.0498847 -0.0608156 0.5640701 -0.0575426 -2.1702520 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.333 Solver_block: 200 / 240 - Time: 0.326 Solver_block: 240 / 240 - Time: 0.163 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.836 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yx) 0.00000000 (yx) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:31:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:31:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.201457989542075 3.003063170440640 4.055988866666662 b -5.201457989542064 3.003063170440640 4.055988866666662 c 0.000000000000000 -6.006126340881281 4.055988866666662 Atomic positions (fractional): 1 Ba 0.89822129080502 0.25000000000000 0.60177870919498 137.327 2 Ba 0.10177870919498 0.75000000000000 0.39822129080502 137.327 3 Ba 0.60177870919498 0.89822129080502 0.25000000000000 137.327 4 Ba 0.75000000000000 0.39822129080502 0.10177870919498 137.327 5 Ba 0.39822129080502 0.10177870919498 0.75000000000000 137.327 6 Ba 0.25000000000000 0.60177870919498 0.89822129080502 137.327 7 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 8 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 9 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 10 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 11 O 0.91799767593220 0.71976158357320 0.05263864275751 15.999 12 O 0.71976158357320 0.05263864275751 0.91799767593220 15.999 13 O 0.94736135724249 0.08200232406780 0.28023841642681 15.999 14 O 0.05263864275751 0.91799767593220 0.71976158357320 15.999 15 O 0.58200232406780 0.44736135724249 0.78023841642681 15.999 16 O 0.78023841642681 0.58200232406780 0.44736135724249 15.999 17 O 0.08200232406780 0.28023841642681 0.94736135724249 15.999 18 O 0.28023841642681 0.94736135724249 0.08200232406780 15.999 19 O 0.55263864275751 0.21976158357320 0.41799767593220 15.999 20 O 0.41799767593220 0.55263864275751 0.21976158357319 15.999 21 O 0.21976158357319 0.41799767593220 0.55263864275751 15.999 22 O 0.44736135724249 0.78023841642681 0.58200232406780 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.402915979084138 0.000000000000000 0.000000000000000 b -5.201457989542069 9.009189511321930 0.000000000000000 c 0.000000000000000 0.000000000000000 12.167966600000000 Atomic positions (fractional): 1 Ba 0.31488795747169 0.98155462413835 0.58333333333333 137.327 > 1 2 Ba 0.68511204252831 0.01844537586165 0.41666666666667 137.327 > 2 3 Ba 0.01844537586165 0.33333333333333 0.58333333333333 137.327 > 3 4 Ba 0.33333333333333 0.31488795747169 0.41666666666667 137.327 > 4 5 Ba 0.98155462413835 0.66666666666667 0.41666666666667 137.327 > 5 6 Ba 0.66666666666667 0.68511204252831 0.58333333333333 137.327 > 6 7 Ba 0.98155462413835 0.31488795747169 0.91666666666667 137.327 > 1 8 Ba 0.35177870919498 0.35177870919498 0.75000000000000 137.327 > 2 9 Ba 0.68511204252831 0.66666666666667 0.91666666666667 137.327 > 3 10 Ba 0.00000000000000 0.64822129080502 0.75000000000000 137.327 > 4 11 Ba 0.64822129080502 0.00000000000000 0.75000000000000 137.327 > 5 12 Ba 0.33333333333333 0.01844537586165 0.91666666666667 137.327 > 6 13 Ba 0.64822129080502 0.64822129080502 0.25000000000000 137.327 > 1 14 Ba 0.01844537586165 0.68511204252831 0.08333333333333 137.327 > 2 15 Ba 0.35177870919498 0.00000000000000 0.25000000000000 137.327 > 3 16 Ba 0.66666666666667 0.98155462413835 0.08333333333333 137.327 > 4 17 Ba 0.31488795747169 0.33333333333333 0.08333333333333 137.327 > 5 18 Ba 0.00000000000000 0.35177870919498 0.25000000000000 137.327 > 6 19 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 19 20 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 20 21 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 19 22 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 20 23 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 19 24 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 20 25 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 25 26 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 26 27 Bi 0.66666666666667 0.33333333333333 0.33333333333333 208.980 > 25 28 Bi 0.66666666666667 0.33333333333333 0.83333333333333 208.980 > 26 29 Bi 0.33333333333333 0.66666666666667 0.66666666666667 208.980 > 25 30 Bi 0.33333333333333 0.66666666666667 0.16666666666667 208.980 > 26 31 O 0.35453170851123 0.51082732466346 0.56346596742097 15.999 > 31 32 O 0.15629561615223 0.64546829148877 0.56346596742097 15.999 > 32 33 O 0.51082732466346 0.15629561615223 0.43653403257903 15.999 > 33 34 O 0.48917267533654 0.84370438384777 0.56346596742097 15.999 > 34 35 O 0.97880162482210 0.82296228281889 0.60320069924570 15.999 > 35 36 O 0.17703771718111 0.15583934200321 0.60320069924570 15.999 > 36 37 O 0.64546829148877 0.48917267533654 0.43653403257903 15.999 > 37 38 O 0.84370438384777 0.35453170851123 0.43653403257903 15.999 > 38 39 O 0.15583934200321 0.97880162482210 0.39679930075430 15.999 > 39 40 O 0.02119837517790 0.17703771718111 0.39679930075430 15.999 > 40 41 O 0.82296228281889 0.84416065799679 0.39679930075430 15.999 > 41 42 O 0.84416065799679 0.02119837517790 0.60320069924570 15.999 > 42 43 O 0.02119837517790 0.84416065799679 0.89679930075430 15.999 > 31 44 O 0.82296228281889 0.97880162482210 0.89679930075430 15.999 > 32 45 O 0.17749399133012 0.48962894948556 0.76986736591236 15.999 > 33 46 O 0.15583934200321 0.17703771718111 0.89679930075430 15.999 > 34 47 O 0.64546829148877 0.15629561615223 0.93653403257903 15.999 > 35 48 O 0.84370438384777 0.48917267533654 0.93653403257903 15.999 > 36 49 O 0.31213495815544 0.82250600866988 0.76986736591236 15.999 > 37 50 O 0.51037105051444 0.68786504184456 0.76986736591236 15.999 > 38 51 O 0.82250600866988 0.31213495815544 0.73013263408764 15.999 > 39 52 O 0.68786504184456 0.51037105051444 0.73013263408764 15.999 > 40 53 O 0.48962894948556 0.17749399133012 0.73013263408764 15.999 > 41 54 O 0.51082732466346 0.35453170851123 0.93653403257903 15.999 > 42 55 O 0.68786504184456 0.17749399133012 0.23013263408764 15.999 > 31 56 O 0.48962894948556 0.31213495815544 0.23013263408764 15.999 > 32 57 O 0.84416065799679 0.82296228281889 0.10320069924570 15.999 > 33 58 O 0.82250600866988 0.51037105051444 0.23013263408764 15.999 > 34 59 O 0.31213495815544 0.48962894948556 0.26986736591236 15.999 > 35 60 O 0.51037105051444 0.82250600866988 0.26986736591236 15.999 > 36 61 O 0.97880162482210 0.15583934200321 0.10320069924570 15.999 > 37 62 O 0.17703771718111 0.02119837517790 0.10320069924570 15.999 > 38 63 O 0.48917267533654 0.64546829148877 0.06346596742097 15.999 > 39 64 O 0.35453170851123 0.84370438384777 0.06346596742097 15.999 > 40 65 O 0.15629561615223 0.51082732466346 0.06346596742097 15.999 > 41 66 O 0.17749399133012 0.68786504184456 0.26986736591236 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4352649 0.0000000 0.0000000 -0.0000000 4.4352649 0.0000000 0.0000000 0.0000000 4.2405883 -------------------------- Born effective charges -------------------------- 1 Ba 2.7904588 -0.0645296 0.3864005 -0.0645296 2.7159465 -0.2230884 0.3972582 -0.2293572 2.5793157 2 Ba 2.7904588 -0.0645296 0.3864005 -0.0645296 2.7159465 -0.2230884 0.3972582 -0.2293572 2.5793157 3 Ba 2.6786903 -0.0000000 -0.0000000 0.0000000 2.8277150 0.4461768 0.0000000 0.4587143 2.5793157 4 Ba 2.7904588 0.0645296 -0.3864005 0.0645296 2.7159465 -0.2230884 -0.3972582 -0.2293572 2.5793157 5 Ba 2.6786903 -0.0000000 -0.0000000 0.0000000 2.8277150 0.4461768 0.0000000 0.4587143 2.5793157 6 Ba 2.7904588 0.0645296 -0.3864005 0.0645296 2.7159465 -0.2230884 -0.3972582 -0.2293572 2.5793157 7 Na 0.8758045 0.0000000 -0.0000000 0.0000000 0.8758045 -0.0000000 0.0000000 0.0000000 1.3478293 8 Na 0.8758045 0.0000000 -0.0000000 0.0000000 0.8758045 -0.0000000 0.0000000 0.0000000 1.3478293 9 Bi 4.6371992 0.1065915 -0.0000000 -0.1065915 4.6371992 -0.0000000 0.0000000 0.0000000 3.9357359 10 Bi 4.6371992 -0.1065915 -0.0000000 0.1065915 4.6371992 -0.0000000 0.0000000 0.0000000 3.9357359 11 O -2.2146456 0.1753941 0.3160590 0.2983927 -2.3762249 -0.4257991 0.3318684 -0.4597277 -2.1702520 12 O -2.5409858 -0.1099801 -0.5267823 0.0130185 -2.0498847 -0.0608156 -0.5640701 -0.0575426 -2.1702520 13 O -2.1306744 -0.2499119 0.2107233 -0.1269133 -2.4601961 0.4866146 0.2322016 0.5172704 -2.1702520 14 O -2.1306744 -0.2499119 0.2107233 -0.1269133 -2.4601961 0.4866146 0.2322016 0.5172704 -2.1702520 15 O -2.1306744 0.2499119 -0.2107233 0.1269133 -2.4601961 0.4866146 -0.2322016 0.5172704 -2.1702520 16 O -2.2146456 -0.1753941 -0.3160590 -0.2983927 -2.3762249 -0.4257991 -0.3318684 -0.4597277 -2.1702520 17 O -2.2146456 0.1753941 0.3160590 0.2983927 -2.3762249 -0.4257991 0.3318684 -0.4597277 -2.1702520 18 O -2.5409858 -0.1099801 -0.5267823 0.0130185 -2.0498847 -0.0608156 -0.5640701 -0.0575426 -2.1702520 19 O -2.5409858 0.1099801 0.5267823 -0.0130185 -2.0498847 -0.0608156 0.5640701 -0.0575426 -2.1702520 20 O -2.1306744 0.2499119 -0.2107233 0.1269133 -2.4601961 0.4866146 -0.2322016 0.5172704 -2.1702520 21 O -2.2146456 -0.1753941 -0.3160590 -0.2983927 -2.3762249 -0.4257991 -0.3318684 -0.4597277 -2.1702520 22 O -2.5409858 0.1099801 0.5267823 -0.0130185 -2.0498847 -0.0608156 0.5640701 -0.0575426 -2.1702520 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 12:31:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:31:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.201457989542075 3.003063170440640 4.055988866666662 b -5.201457989542064 3.003063170440640 4.055988866666662 c 0.000000000000000 -6.006126340881281 4.055988866666662 Atomic positions (fractional): 1 Ba 0.89822129080502 0.25000000000000 0.60177870919498 137.327 2 Ba 0.10177870919498 0.75000000000000 0.39822129080502 137.327 3 Ba 0.60177870919498 0.89822129080502 0.25000000000000 137.327 4 Ba 0.75000000000000 0.39822129080502 0.10177870919498 137.327 5 Ba 0.39822129080502 0.10177870919498 0.75000000000000 137.327 6 Ba 0.25000000000000 0.60177870919498 0.89822129080502 137.327 7 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 8 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 9 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 10 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 11 O 0.91799767593220 0.71976158357320 0.05263864275751 15.999 12 O 0.71976158357320 0.05263864275751 0.91799767593220 15.999 13 O 0.94736135724249 0.08200232406780 0.28023841642681 15.999 14 O 0.05263864275751 0.91799767593220 0.71976158357320 15.999 15 O 0.58200232406780 0.44736135724249 0.78023841642681 15.999 16 O 0.78023841642681 0.58200232406780 0.44736135724249 15.999 17 O 0.08200232406780 0.28023841642681 0.94736135724249 15.999 18 O 0.28023841642681 0.94736135724249 0.08200232406780 15.999 19 O 0.55263864275751 0.21976158357320 0.41799767593220 15.999 20 O 0.41799767593220 0.55263864275751 0.21976158357319 15.999 21 O 0.21976158357319 0.41799767593220 0.55263864275751 15.999 22 O 0.44736135724249 0.78023841642681 0.58200232406780 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.402915979084138 0.000000000000000 0.000000000000000 b -5.201457989542069 9.009189511321930 0.000000000000000 c 0.000000000000000 0.000000000000000 12.167966600000000 Atomic positions (fractional): 1 Ba 0.31488795747169 0.98155462413835 0.58333333333333 137.327 > 1 2 Ba 0.68511204252831 0.01844537586165 0.41666666666667 137.327 > 2 3 Ba 0.01844537586165 0.33333333333333 0.58333333333333 137.327 > 3 4 Ba 0.33333333333333 0.31488795747169 0.41666666666667 137.327 > 4 5 Ba 0.98155462413835 0.66666666666667 0.41666666666667 137.327 > 5 6 Ba 0.66666666666667 0.68511204252831 0.58333333333333 137.327 > 6 7 Ba 0.98155462413835 0.31488795747169 0.91666666666667 137.327 > 1 8 Ba 0.35177870919498 0.35177870919498 0.75000000000000 137.327 > 2 9 Ba 0.68511204252831 0.66666666666667 0.91666666666667 137.327 > 3 10 Ba 0.00000000000000 0.64822129080502 0.75000000000000 137.327 > 4 11 Ba 0.64822129080502 0.00000000000000 0.75000000000000 137.327 > 5 12 Ba 0.33333333333333 0.01844537586165 0.91666666666667 137.327 > 6 13 Ba 0.64822129080502 0.64822129080502 0.25000000000000 137.327 > 1 14 Ba 0.01844537586165 0.68511204252831 0.08333333333333 137.327 > 2 15 Ba 0.35177870919498 0.00000000000000 0.25000000000000 137.327 > 3 16 Ba 0.66666666666667 0.98155462413835 0.08333333333333 137.327 > 4 17 Ba 0.31488795747169 0.33333333333333 0.08333333333333 137.327 > 5 18 Ba 0.00000000000000 0.35177870919498 0.25000000000000 137.327 > 6 19 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 19 20 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 20 21 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 19 22 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 20 23 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 19 24 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 20 25 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 25 26 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 26 27 Bi 0.66666666666667 0.33333333333333 0.33333333333333 208.980 > 25 28 Bi 0.66666666666667 0.33333333333333 0.83333333333333 208.980 > 26 29 Bi 0.33333333333333 0.66666666666667 0.66666666666667 208.980 > 25 30 Bi 0.33333333333333 0.66666666666667 0.16666666666667 208.980 > 26 31 O 0.35453170851123 0.51082732466346 0.56346596742097 15.999 > 31 32 O 0.15629561615223 0.64546829148877 0.56346596742097 15.999 > 32 33 O 0.51082732466346 0.15629561615223 0.43653403257903 15.999 > 33 34 O 0.48917267533654 0.84370438384777 0.56346596742097 15.999 > 34 35 O 0.97880162482210 0.82296228281889 0.60320069924570 15.999 > 35 36 O 0.17703771718111 0.15583934200321 0.60320069924570 15.999 > 36 37 O 0.64546829148877 0.48917267533654 0.43653403257903 15.999 > 37 38 O 0.84370438384777 0.35453170851123 0.43653403257903 15.999 > 38 39 O 0.15583934200321 0.97880162482210 0.39679930075430 15.999 > 39 40 O 0.02119837517790 0.17703771718111 0.39679930075430 15.999 > 40 41 O 0.82296228281889 0.84416065799679 0.39679930075430 15.999 > 41 42 O 0.84416065799679 0.02119837517790 0.60320069924570 15.999 > 42 43 O 0.02119837517790 0.84416065799679 0.89679930075430 15.999 > 31 44 O 0.82296228281889 0.97880162482210 0.89679930075430 15.999 > 32 45 O 0.17749399133012 0.48962894948556 0.76986736591236 15.999 > 33 46 O 0.15583934200321 0.17703771718111 0.89679930075430 15.999 > 34 47 O 0.64546829148877 0.15629561615223 0.93653403257903 15.999 > 35 48 O 0.84370438384777 0.48917267533654 0.93653403257903 15.999 > 36 49 O 0.31213495815544 0.82250600866988 0.76986736591236 15.999 > 37 50 O 0.51037105051444 0.68786504184456 0.76986736591236 15.999 > 38 51 O 0.82250600866988 0.31213495815544 0.73013263408764 15.999 > 39 52 O 0.68786504184456 0.51037105051444 0.73013263408764 15.999 > 40 53 O 0.48962894948556 0.17749399133012 0.73013263408764 15.999 > 41 54 O 0.51082732466346 0.35453170851123 0.93653403257903 15.999 > 42 55 O 0.68786504184456 0.17749399133012 0.23013263408764 15.999 > 31 56 O 0.48962894948556 0.31213495815544 0.23013263408764 15.999 > 32 57 O 0.84416065799679 0.82296228281889 0.10320069924570 15.999 > 33 58 O 0.82250600866988 0.51037105051444 0.23013263408764 15.999 > 34 59 O 0.31213495815544 0.48962894948556 0.26986736591236 15.999 > 35 60 O 0.51037105051444 0.82250600866988 0.26986736591236 15.999 > 36 61 O 0.97880162482210 0.15583934200321 0.10320069924570 15.999 > 37 62 O 0.17703771718111 0.02119837517790 0.10320069924570 15.999 > 38 63 O 0.48917267533654 0.64546829148877 0.06346596742097 15.999 > 39 64 O 0.35453170851123 0.84370438384777 0.06346596742097 15.999 > 40 65 O 0.15629561615223 0.51082732466346 0.06346596742097 15.999 > 41 66 O 0.17749399133012 0.68786504184456 0.26986736591236 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4352649 0.0000000 0.0000000 -0.0000000 4.4352649 0.0000000 0.0000000 0.0000000 4.2405883 -------------------------- Born effective charges -------------------------- 1 Ba 2.7904588 -0.0645296 0.3864005 -0.0645296 2.7159465 -0.2230884 0.3972582 -0.2293572 2.5793157 2 Ba 2.7904588 -0.0645296 0.3864005 -0.0645296 2.7159465 -0.2230884 0.3972582 -0.2293572 2.5793157 3 Ba 2.6786903 -0.0000000 -0.0000000 0.0000000 2.8277150 0.4461768 0.0000000 0.4587143 2.5793157 4 Ba 2.7904588 0.0645296 -0.3864005 0.0645296 2.7159465 -0.2230884 -0.3972582 -0.2293572 2.5793157 5 Ba 2.6786903 -0.0000000 -0.0000000 0.0000000 2.8277150 0.4461768 0.0000000 0.4587143 2.5793157 6 Ba 2.7904588 0.0645296 -0.3864005 0.0645296 2.7159465 -0.2230884 -0.3972582 -0.2293572 2.5793157 7 Na 0.8758045 0.0000000 -0.0000000 0.0000000 0.8758045 -0.0000000 0.0000000 0.0000000 1.3478293 8 Na 0.8758045 0.0000000 -0.0000000 0.0000000 0.8758045 -0.0000000 0.0000000 0.0000000 1.3478293 9 Bi 4.6371992 0.1065915 -0.0000000 -0.1065915 4.6371992 -0.0000000 0.0000000 0.0000000 3.9357359 10 Bi 4.6371992 -0.1065915 -0.0000000 0.1065915 4.6371992 -0.0000000 0.0000000 0.0000000 3.9357359 11 O -2.2146456 0.1753941 0.3160590 0.2983927 -2.3762249 -0.4257991 0.3318684 -0.4597277 -2.1702520 12 O -2.5409858 -0.1099801 -0.5267823 0.0130185 -2.0498847 -0.0608156 -0.5640701 -0.0575426 -2.1702520 13 O -2.1306744 -0.2499119 0.2107233 -0.1269133 -2.4601961 0.4866146 0.2322016 0.5172704 -2.1702520 14 O -2.1306744 -0.2499119 0.2107233 -0.1269133 -2.4601961 0.4866146 0.2322016 0.5172704 -2.1702520 15 O -2.1306744 0.2499119 -0.2107233 0.1269133 -2.4601961 0.4866146 -0.2322016 0.5172704 -2.1702520 16 O -2.2146456 -0.1753941 -0.3160590 -0.2983927 -2.3762249 -0.4257991 -0.3318684 -0.4597277 -2.1702520 17 O -2.2146456 0.1753941 0.3160590 0.2983927 -2.3762249 -0.4257991 0.3318684 -0.4597277 -2.1702520 18 O -2.5409858 -0.1099801 -0.5267823 0.0130185 -2.0498847 -0.0608156 -0.5640701 -0.0575426 -2.1702520 19 O -2.5409858 0.1099801 0.5267823 -0.0130185 -2.0498847 -0.0608156 0.5640701 -0.0575426 -2.1702520 20 O -2.1306744 0.2499119 -0.2107233 0.1269133 -2.4601961 0.4866146 -0.2322016 0.5172704 -2.1702520 21 O -2.2146456 -0.1753941 -0.3160590 -0.2983927 -2.3762249 -0.4257991 -0.3318684 -0.4597277 -2.1702520 22 O -2.5409858 0.1099801 0.5267823 -0.0130185 -2.0498847 -0.0608156 0.5640701 -0.0575426 -2.1702520 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.57, Number of G-points: 287, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 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 2.349 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.622 ( 0.000 0.000 0.000) 0.000 5.622 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 0.000) 0.000 6.993 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.311 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.659 ( 0.000 0.000 0.000) 0.000 7.659 ( 0.000 0.000 0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 8.863 ( 0.000 0.000 0.000) 0.000 9.090 ( 0.000 0.000 0.000) 0.000 9.090 ( 0.000 0.000 0.000) 0.000 9.126 ( 0.000 0.000 0.000) 0.000 9.488 ( 0.000 0.000 0.000) 0.000 9.488 ( 0.000 0.000 0.000) 0.000 9.705 ( 0.000 0.000 0.000) 0.000 9.705 ( 0.000 0.000 0.000) 0.000 10.370 ( 0.000 0.000 0.000) 0.000 10.454 ( 0.000 0.000 0.000) 0.000 13.651 ( 0.000 0.000 0.000) 0.000 13.651 ( 0.000 0.000 0.000) 0.000 13.705 ( 0.000 0.000 0.000) 0.000 13.705 ( 0.000 0.000 0.000) 0.000 13.799 ( 0.000 0.000 0.000) 0.000 14.505 ( 0.000 0.000 0.000) 0.000 14.505 ( 0.000 0.000 0.000) 0.000 14.625 ( 0.000 0.000 0.000) 0.000 14.831 ( 0.000 0.000 0.000) 0.000 14.831 ( 0.000 0.000 0.000) 0.000 16.437 ( 0.000 0.000 0.000) 0.000 16.569 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 18.116 10.460 13.897) 25.114 0.545 ( 17.590 10.156 18.371) 27.387 0.867 ( 30.379 17.539 24.658) 42.878 2.351 ( 0.564 0.326 -1.497) 1.633 2.355 ( -2.639 -1.524 -0.878) 3.171 2.411 ( 4.314 2.491 1.681) 5.257 2.532 ( -3.357 -1.938 -0.373) 3.894 2.601 ( -3.582 -2.068 -7.304) 8.394 2.679 ( -2.052 -1.185 -2.478) 3.429 2.696 ( -7.604 -4.390 5.746) 10.494 2.900 ( 4.865 2.809 -6.294) 8.436 2.957 ( 1.536 0.887 3.648) 4.057 3.014 ( 5.944 3.432 -2.909) 7.455 3.238 ( -4.809 -2.776 1.602) 5.779 3.289 ( -0.293 -0.169 -1.168) 1.216 3.460 ( -4.987 -2.879 -0.995) 5.844 3.477 ( -4.095 -2.364 1.419) 4.937 3.593 ( -1.477 -0.853 8.365) 8.537 3.759 ( -2.860 -1.651 -2.338) 4.046 3.991 ( 6.063 3.500 0.717) 7.037 4.032 ( 2.807 1.621 -10.074) 10.582 4.198 ( 2.067 1.193 3.870) 4.546 4.283 ( 3.146 1.817 -0.839) 3.729 4.452 ( -0.277 -0.160 -0.958) 1.010 4.835 ( -2.148 -1.240 -1.932) 3.144 4.859 ( -1.316 -0.760 0.039) 1.520 4.902 ( -0.287 -0.166 -2.043) 2.070 4.908 ( -0.797 -0.460 -2.109) 2.301 4.997 ( 13.731 7.928 -25.161) 29.740 5.244 ( -6.157 -3.555 -5.011) 8.698 5.378 ( -3.521 -2.033 3.509) 5.371 5.408 ( -0.080 -0.046 2.292) 2.294 5.582 ( -0.314 -0.181 -5.530) 5.542 5.610 ( -0.076 -0.044 -0.848) 0.852 5.768 ( 6.720 3.880 4.960) 9.210 6.944 ( -5.707 -3.295 0.247) 6.595 7.105 ( -0.239 -0.138 4.963) 4.971 7.123 ( 2.090 1.207 3.954) 4.632 7.333 ( -0.123 -0.071 3.531) 3.534 7.454 ( -5.603 -3.235 9.130) 11.189 7.676 ( 1.873 1.081 -1.189) 2.468 7.687 ( 0.571 0.329 -5.576) 5.615 7.797 ( 1.662 0.960 -0.290) 1.941 8.471 ( 19.231 11.103 -30.800) 37.970 8.915 ( -12.249 -7.072 -2.549) 14.372 9.011 ( -10.285 -5.938 1.380) 11.957 9.143 ( 3.385 1.955 1.063) 4.051 9.364 ( -3.679 -2.124 17.289) 17.803 9.524 ( 4.990 2.881 -3.470) 6.727 9.694 ( -4.059 -2.343 4.267) 6.338 9.771 ( 2.840 1.640 6.125) 6.947 10.399 ( 3.533 2.040 -0.610) 4.125 10.412 ( -1.117 -0.645 -4.829) 4.998 10.986 ( 10.383 5.995 -19.583) 22.961 13.565 ( -4.655 -2.688 -1.423) 5.560 13.630 ( -0.743 -0.429 -2.474) 2.618 13.702 ( -0.764 -0.441 0.780) 1.178 13.788 ( 1.793 1.035 2.290) 3.086 14.122 ( -11.946 -6.897 24.781) 28.361 14.438 ( -0.570 -0.329 -5.866) 5.902 14.616 ( 1.615 0.933 -3.734) 4.174 14.798 ( -3.422 -1.976 0.027) 3.951 14.992 ( 5.962 3.442 12.861) 14.588 16.245 ( -0.439 -0.253 -9.781) 9.794 16.458 ( 0.813 0.470 2.162) 2.357 16.593 ( 1.739 1.004 0.396) 2.047 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 17.341 10.012 13.801) 24.319 1.068 ( 16.722 9.655 16.792) 25.590 1.660 ( 26.023 15.025 19.811) 35.992 2.220 ( -7.439 -4.295 -7.371) 11.319 2.266 ( -7.071 -4.083 -6.394) 10.371 2.442 ( -3.967 -2.290 1.211) 4.738 2.455 ( -1.833 -1.058 -6.599) 6.930 2.566 ( 9.452 5.457 3.001) 11.319 2.639 ( -4.623 -2.669 6.019) 8.046 2.685 ( 1.833 1.058 2.744) 3.466 2.955 ( 6.900 3.984 -4.459) 9.130 2.986 ( -1.913 -1.105 0.899) 2.386 3.058 ( 3.682 2.126 -6.828) 8.043 3.184 ( -3.288 -1.898 3.793) 5.366 3.187 ( -7.571 -4.371 -1.852) 8.936 3.391 ( -0.783 -0.452 -1.949) 2.149 3.410 ( -5.559 -3.209 2.544) 6.905 3.648 ( -5.322 -3.073 -6.101) 8.660 3.654 ( -1.963 -1.133 7.236) 7.582 3.877 ( -1.892 -1.092 -13.833) 14.004 4.144 ( 7.953 4.591 1.980) 9.394 4.309 ( 2.897 1.673 3.561) 4.886 4.362 ( 6.646 3.837 -1.541) 7.828 4.462 ( 4.017 2.319 -0.534) 4.669 4.772 ( -1.752 -1.011 -2.091) 2.909 4.814 ( -4.385 -2.531 -5.442) 7.433 4.835 ( -2.276 -1.314 0.581) 2.692 4.870 ( 0.535 0.309 -2.256) 2.339 4.952 ( 1.003 0.579 -5.724) 5.840 5.049 ( -7.644 -4.413 -5.166) 10.227 5.353 ( -4.943 -2.854 5.847) 8.171 5.421 ( -3.764 -2.173 4.439) 6.213 5.516 ( 4.278 2.470 -9.563) 10.764 5.595 ( -0.238 -0.137 -1.464) 1.490 5.985 ( 10.906 6.296 4.175) 13.267 6.787 ( -11.114 -6.417 -0.486) 12.843 7.181 ( -0.160 -0.092 8.363) 8.365 7.232 ( 1.978 1.142 7.427) 7.770 7.382 ( 0.045 0.026 4.713) 4.713 7.458 ( -1.648 -0.951 2.603) 3.225 7.611 ( 1.561 0.901 -10.111) 10.271 7.656 ( -0.112 -0.065 -5.184) 5.185 7.889 ( 6.621 3.822 3.035) 8.226 8.467 ( 11.891 6.865 -17.842) 22.514 8.638 ( -12.341 -7.125 -5.217) 15.176 8.814 ( -13.276 -7.665 3.337) 15.688 9.250 ( 6.180 3.568 1.719) 7.340 9.479 ( -0.110 -0.064 8.015) 8.016 9.566 ( 3.911 2.258 -3.626) 5.791 9.648 ( -7.633 -4.407 5.843) 10.575 9.924 ( 3.783 2.184 8.367) 9.438 10.318 ( -1.058 -0.611 -7.247) 7.349 10.485 ( 6.487 3.745 -0.367) 7.500 10.916 ( 0.533 0.308 -9.596) 9.616 13.488 ( -3.650 -2.107 1.544) 4.489 13.571 ( -1.170 -0.675 -4.089) 4.306 13.701 ( -0.667 -0.385 1.562) 1.742 13.799 ( -1.442 -0.832 -0.088) 1.667 14.230 ( -0.466 -0.269 11.744) 11.757 14.395 ( 1.333 0.770 -2.555) 2.983 14.595 ( 3.243 1.872 -7.455) 8.342 14.715 ( -6.072 -3.506 1.085) 7.095 15.283 ( 7.116 4.108 14.944) 17.054 16.084 ( -3.930 -2.269 -10.557) 11.491 16.512 ( 1.252 0.723 3.447) 3.738 16.622 ( 1.194 0.689 -0.586) 1.498 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 15.535 8.969 12.853) 22.068 1.540 ( 14.100 8.141 14.195) 21.601 1.873 ( -10.075 -5.817 -11.923) 16.658 1.969 ( -13.089 -7.557 -10.185) 18.225 2.258 ( 10.377 5.991 7.567) 14.171 2.374 ( -0.446 -0.257 -4.757) 4.785 2.467 ( 5.090 2.939 5.576) 8.102 2.634 ( -5.629 -3.250 4.084) 7.676 2.760 ( 4.563 2.634 2.814) 5.973 2.856 ( 10.618 6.130 8.944) 15.176 2.874 ( -4.649 -2.684 -4.594) 7.066 2.999 ( -1.426 -0.823 -3.849) 4.186 3.018 ( 1.479 0.854 -1.925) 2.574 3.095 ( 0.848 0.490 1.441) 1.742 3.188 ( -0.051 -0.030 -0.616) 0.618 3.335 ( -8.114 -4.684 -8.188) 12.442 3.353 ( -4.592 -2.651 4.977) 7.272 3.377 ( -4.735 -2.734 -7.058) 8.928 3.695 ( -3.164 -1.827 8.139) 8.921 3.742 ( 2.928 1.690 -10.528) 11.058 4.293 ( 5.973 3.448 0.291) 6.903 4.356 ( -2.299 -1.328 2.519) 3.660 4.471 ( 9.078 5.241 -1.820) 10.640 4.610 ( 9.208 5.316 1.497) 10.737 4.643 ( -8.893 -5.135 -1.937) 10.450 4.733 ( -1.037 -0.599 -0.773) 1.425 4.787 ( -1.968 -1.136 -0.621) 2.356 4.835 ( -8.403 -4.852 -1.474) 9.814 4.881 ( 0.603 0.348 1.634) 1.777 4.922 ( 0.284 0.164 -4.867) 4.878 5.344 ( -3.371 -1.946 6.031) 7.178 5.375 ( -1.023 -0.591 -2.741) 2.985 5.527 ( 3.924 2.266 -3.063) 5.469 5.566 ( -1.671 -0.965 -0.470) 1.986 6.255 ( 13.645 7.878 3.017) 16.042 6.540 ( -13.892 -8.021 -1.808) 16.143 7.284 ( 0.570 0.329 7.616) 7.644 7.332 ( -0.934 -0.539 4.860) 4.978 7.437 ( 0.505 0.291 3.461) 3.509 7.458 ( 0.440 0.254 0.097) 0.517 7.528 ( 2.963 1.711 -9.094) 9.716 7.569 ( -2.672 -1.542 -4.168) 5.185 8.088 ( 9.903 5.718 4.414) 12.258 8.344 ( -11.617 -6.707 -5.154) 14.370 8.514 ( 11.767 6.794 -12.283) 18.316 8.629 ( -13.161 -7.598 7.268) 16.845 9.397 ( 8.003 4.621 0.621) 9.262 9.532 ( -3.449 -1.991 0.369) 4.000 9.563 ( -6.075 -3.507 7.526) 10.288 9.579 ( 2.276 1.314 -3.956) 4.750 10.083 ( 2.488 1.436 8.346) 8.827 10.210 ( -1.219 -0.704 -7.782) 7.908 10.623 ( 7.447 4.299 1.803) 8.786 10.784 ( -5.004 -2.889 -5.360) 7.881 13.469 ( -1.696 -0.979 3.543) 4.048 13.505 ( -0.214 -0.124 -4.455) 4.461 13.718 ( 0.052 0.030 2.411) 2.412 13.758 ( -1.121 -0.647 -2.234) 2.582 14.351 ( 1.360 0.785 6.287) 6.480 14.403 ( 0.338 0.195 -0.780) 0.872 14.572 ( 5.854 3.380 -9.261) 11.466 14.618 ( -7.433 -4.291 4.343) 9.619 15.585 ( 6.785 3.917 14.340) 16.341 15.859 ( -5.687 -3.284 -12.591) 14.201 16.575 ( 0.973 0.562 3.342) 3.526 16.617 ( 0.004 0.002 -2.114) 2.114 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 13.543 18.322) 22.784 0.757 ( 0.000 18.628 18.311) 26.121 1.265 ( 0.000 20.841 37.233) 42.669 2.328 ( -0.000 -1.367 -1.596) 2.101 2.365 ( -0.000 2.050 -1.559) 2.575 2.396 ( -0.000 1.685 -1.386) 2.182 2.479 ( -0.000 -6.567 -5.928) 8.847 2.577 ( 0.000 -2.526 3.700) 4.480 2.687 ( -0.000 2.370 -7.107) 7.492 2.748 ( -0.000 1.194 -0.316) 1.235 2.851 ( 0.000 -3.598 0.825) 3.692 2.856 ( -0.000 1.741 -7.617) 7.814 3.024 ( 0.000 3.151 2.226) 3.858 3.243 ( -0.000 -2.611 -2.523) 3.631 3.290 ( 0.000 0.368 0.002) 0.368 3.460 ( -0.000 -3.469 -2.096) 4.054 3.496 ( 0.000 -4.552 1.013) 4.664 3.709 ( 0.000 -7.174 12.620) 14.516 3.782 ( -0.000 -0.196 -5.703) 5.706 3.897 ( -0.000 1.412 -2.210) 2.622 3.938 ( -0.000 5.798 -6.799) 8.936 4.236 ( 0.000 4.967 2.028) 5.365 4.259 ( -0.000 -0.043 -1.135) 1.136 4.469 ( 0.000 0.717 0.137) 0.730 4.673 ( -0.000 11.276 -13.251) 17.399 4.818 ( -0.000 -1.217 -2.330) 2.628 4.844 ( -0.000 -1.424 -1.160) 1.837 4.894 ( -0.000 3.306 -5.986) 6.839 4.927 ( -0.000 0.364 -0.159) 0.398 5.183 ( -0.000 -3.904 -6.428) 7.521 5.403 ( 0.000 -2.016 0.852) 2.188 5.439 ( -0.000 3.027 -1.630) 3.438 5.500 ( -0.000 -5.591 -3.612) 6.657 5.615 ( 0.000 1.274 1.956) 2.335 5.849 ( 0.000 4.004 8.453) 9.353 6.962 ( 0.000 -5.498 1.317) 5.653 7.160 ( 0.000 -1.065 7.212) 7.291 7.211 ( 0.000 3.838 7.584) 8.500 7.384 ( 0.000 -0.329 4.676) 4.688 7.543 ( -0.000 -3.071 -7.899) 8.475 7.559 ( 0.000 -7.704 5.430) 9.426 7.667 ( -0.000 2.396 -5.780) 6.257 7.760 ( -0.000 0.477 -1.888) 1.948 8.218 ( -0.000 22.996 -16.853) 28.510 8.904 ( -0.000 -11.151 -4.839) 12.156 9.050 ( -0.000 -3.776 -0.848) 3.870 9.096 ( -0.000 -2.358 0.023) 2.358 9.384 ( 0.000 -5.728 3.768) 6.856 9.542 ( -0.000 7.025 -2.356) 7.410 9.801 ( 0.000 -3.901 9.563) 10.328 9.853 ( 0.000 1.762 8.851) 9.024 10.325 ( -0.000 -0.273 -9.243) 9.247 10.396 ( 0.000 5.088 -0.486) 5.111 10.873 ( -0.000 10.048 -4.685) 11.087 13.547 ( -0.000 -0.307 -4.514) 4.525 13.557 ( -0.000 0.427 -7.703) 7.715 13.726 ( 0.000 -6.771 5.715) 8.861 13.830 ( 0.000 1.021 3.786) 3.921 14.295 ( 0.000 -5.786 5.623) 8.069 14.360 ( -0.000 -0.067 -7.065) 7.066 14.558 ( -0.000 3.230 -7.243) 7.930 14.922 ( 0.000 -5.994 8.091) 10.069 15.070 ( 0.000 0.693 16.373) 16.388 16.135 ( -0.000 -0.773 -9.573) 9.604 16.494 ( 0.000 1.035 3.697) 3.840 16.603 ( 0.000 1.766 0.755) 1.921 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 11.098 11.110 16.742) 22.954 1.166 ( 8.652 16.002 15.430) 23.854 1.866 ( 6.313 14.521 25.630) 30.126 2.226 ( -7.707 -2.239 -4.535) 9.218 2.259 ( -6.450 -1.923 -5.723) 8.835 2.388 ( -1.153 0.688 -4.012) 4.231 2.498 ( -0.543 1.051 1.206) 1.689 2.531 ( 4.219 4.083 1.100) 5.973 2.674 ( 3.683 -1.007 1.835) 4.236 2.742 ( -2.436 1.977 -0.920) 3.270 2.819 ( 7.755 1.995 -2.889) 8.513 2.901 ( 6.214 1.189 -6.255) 8.897 3.034 ( -4.127 -2.689 2.066) 5.341 3.167 ( -1.172 -5.733 -3.593) 6.867 3.251 ( -4.769 -1.954 -0.108) 5.155 3.380 ( -2.396 -3.211 -0.504) 4.038 3.470 ( -0.895 -3.241 1.055) 3.524 3.671 ( -1.580 3.535 -8.627) 9.456 3.760 ( -9.922 -0.803 -7.194) 12.282 3.789 ( -3.352 -4.908 11.841) 13.249 4.063 ( 10.025 4.600 0.174) 11.031 4.255 ( 4.310 2.000 -3.828) 6.102 4.350 ( 5.114 3.988 3.854) 7.544 4.453 ( -1.956 2.347 -0.526) 3.100 4.674 ( 6.404 1.307 -7.852) 10.216 4.766 ( -1.780 -0.373 -2.717) 3.269 4.820 ( -0.807 -3.175 -3.458) 4.763 4.840 ( 2.028 0.105 -1.882) 2.769 4.918 ( -1.081 0.118 -0.469) 1.185 5.052 ( -4.490 -4.164 -4.868) 7.823 5.333 ( 1.510 -1.617 -10.868) 11.091 5.402 ( -1.088 2.379 -5.269) 5.882 5.486 ( 0.861 -4.104 5.509) 6.923 5.664 ( -3.540 0.859 7.907) 8.706 6.005 ( 4.102 4.454 7.707) 9.801 6.872 ( -7.791 -7.595 1.055) 10.932 7.251 ( 1.187 -0.947 6.928) 7.092 7.343 ( 0.626 4.618 7.293) 8.655 7.410 ( 0.707 -3.181 -6.662) 7.416 7.433 ( 0.034 -0.300 1.273) 1.308 7.527 ( -2.062 -3.118 -0.591) 3.785 7.617 ( -0.648 2.144 -4.173) 4.736 7.812 ( 8.729 -0.256 -0.213) 8.736 8.258 ( 5.362 17.677 -12.015) 22.036 8.658 ( -10.868 -10.983 -4.285) 16.034 8.975 ( -8.592 -2.607 0.645) 9.002 9.132 ( 9.586 -3.622 0.088) 10.248 9.427 ( 5.810 -3.958 0.524) 7.050 9.556 ( -0.094 4.950 -3.127) 5.856 9.810 ( -7.874 -5.094 7.232) 11.843 10.002 ( 3.175 1.250 9.557) 10.148 10.219 ( 0.431 0.141 -8.475) 8.487 10.472 ( 3.086 8.203 1.055) 8.828 10.886 ( -2.012 4.436 -2.192) 5.342 13.465 ( 1.251 -0.081 -8.775) 8.864 13.492 ( 0.041 1.141 -5.013) 5.141 13.739 ( -0.726 -6.231 6.458) 9.003 13.829 ( -2.481 -2.581 0.205) 3.585 14.318 ( 0.672 1.895 2.083) 2.895 14.357 ( 2.162 1.446 1.879) 3.209 14.491 ( 0.573 3.652 -9.341) 10.046 14.869 ( -9.831 -6.453 8.383) 14.442 15.361 ( 8.888 1.524 15.390) 17.837 15.977 ( -2.621 -3.634 -11.406) 12.255 16.555 ( 0.451 1.403 4.112) 4.369 16.620 ( -0.179 1.359 -0.269) 1.397 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 12.362 8.550 14.056) 20.579 1.581 ( 11.675 13.014 10.964) 20.637 1.874 ( -13.126 -5.264 -7.284) 15.908 1.979 ( -13.944 -2.911 -10.934) 17.957 2.280 ( 3.502 2.327 0.567) 4.243 2.387 ( -2.228 6.602 3.613) 7.849 2.507 ( 2.049 0.149 4.374) 4.833 2.721 ( 3.626 1.404 0.989) 4.012 2.759 ( 3.837 3.425 3.280) 6.100 2.855 ( 3.346 0.169 -4.109) 5.302 2.865 ( -1.214 -0.573 6.266) 6.408 2.904 ( 5.310 0.221 -4.591) 7.023 2.970 ( 3.163 3.931 5.093) 7.169 3.041 ( -0.912 -5.453 -5.577) 7.853 3.179 ( -0.671 -4.200 1.426) 4.486 3.346 ( -0.817 0.297 -1.017) 1.338 3.384 ( -12.865 -4.868 -4.836) 14.581 3.506 ( -9.276 0.724 0.896) 9.348 3.609 ( 2.360 3.233 -7.596) 8.586 3.845 ( -4.208 -3.450 11.566) 12.783 4.222 ( 7.501 4.237 -0.997) 8.672 4.337 ( 10.180 3.078 -2.335) 10.889 4.413 ( -3.322 1.078 -0.377) 3.513 4.541 ( 9.315 4.381 1.997) 10.485 4.637 ( -0.707 -2.944 -4.157) 5.143 4.722 ( 0.500 -0.184 -2.016) 2.085 4.766 ( 0.896 -2.097 -0.831) 2.427 4.862 ( 0.002 -3.674 -0.240) 3.682 4.884 ( -3.141 -1.086 -2.527) 4.176 4.903 ( -2.494 -2.108 0.859) 3.377 5.212 ( 3.830 -0.909 -12.993) 13.576 5.353 ( 0.475 3.724 -6.184) 7.235 5.536 ( 0.541 -4.011 6.249) 7.445 5.704 ( -6.663 0.819 9.516) 11.645 6.216 ( 8.590 5.740 6.169) 12.033 6.662 ( -13.730 -8.460 0.165) 16.128 7.247 ( 2.424 -3.355 -10.277) 11.079 7.344 ( -1.432 1.191 0.278) 1.884 7.453 ( 0.205 -0.143 -0.311) 0.399 7.461 ( -1.206 -1.062 -2.977) 3.383 7.473 ( 3.223 2.466 3.577) 5.409 7.621 ( -2.195 0.876 7.587) 7.947 7.968 ( 14.217 -0.947 0.059) 14.248 8.366 ( 6.059 17.265 -6.389) 19.381 8.373 ( -11.295 -9.187 -3.848) 15.059 8.847 ( -10.857 -2.067 4.779) 12.041 9.255 ( 11.862 -2.370 -0.929) 12.132 9.451 ( 4.029 -6.595 -2.288) 8.060 9.541 ( 0.185 1.084 -4.194) 4.335 9.708 ( -8.164 -2.403 2.294) 8.814 10.127 ( 0.158 -0.754 -4.313) 4.381 10.163 ( 1.326 0.698 6.515) 6.685 10.635 ( 5.206 9.369 4.531) 11.637 10.834 ( -6.592 1.827 -0.403) 6.853 13.389 ( 3.269 0.314 -9.152) 9.723 13.463 ( 1.662 2.101 -3.979) 4.797 13.758 ( -1.264 -4.353 4.475) 6.369 13.768 ( -1.526 -3.786 1.559) 4.369 14.371 ( 0.871 1.328 -3.070) 3.457 14.396 ( -0.288 3.029 -2.466) 3.917 14.470 ( 3.095 4.103 1.717) 5.419 14.785 ( -8.973 -6.228 8.723) 13.978 15.660 ( 7.908 1.185 11.157) 13.727 15.749 ( -4.449 -4.100 -11.148) 12.684 16.606 ( -1.143 0.652 -1.661) 2.119 16.616 ( 0.093 1.315 3.250) 3.508 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -15.813 -5.418 -11.208) 20.125 1.539 ( -18.802 -3.592 -10.881) 22.019 1.942 ( 11.773 6.708 11.246) 17.609 1.960 ( 9.962 9.249 8.825) 16.207 2.289 ( -1.063 1.133 -2.607) 3.034 2.409 ( -5.820 -3.325 2.269) 7.076 2.561 ( -3.435 0.848 -2.456) 4.307 2.601 ( -12.546 -1.803 -1.389) 12.751 2.731 ( -0.417 -1.449 -3.978) 4.254 2.839 ( -2.468 -5.013 -2.261) 6.028 2.889 ( 0.145 0.801 -0.854) 1.179 2.948 ( 6.217 -0.407 -2.818) 6.838 2.959 ( 5.877 4.312 -1.631) 7.469 3.104 ( 1.816 -5.073 2.205) 5.822 3.139 ( -1.229 -4.388 -1.783) 4.893 3.293 ( -1.620 0.513 -1.050) 1.997 3.438 ( 8.648 12.037 12.704) 19.521 3.478 ( -4.942 4.143 3.927) 7.550 3.599 ( 2.713 0.570 -3.498) 4.463 3.893 ( -3.288 -2.775 10.011) 10.897 4.295 ( 2.383 0.749 -2.718) 3.692 4.329 ( -4.082 -1.202 -2.948) 5.177 4.525 ( 11.461 2.592 -0.150) 11.752 4.541 ( -1.966 -2.432 -0.378) 3.150 4.664 ( -5.889 -4.124 -1.820) 7.416 4.707 ( 4.289 1.663 0.951) 4.697 4.760 ( 1.695 -0.593 -0.529) 1.872 4.800 ( 3.288 2.200 1.739) 4.321 4.870 ( 0.152 -1.058 0.600) 1.226 4.954 ( 4.072 -0.930 4.397) 6.064 5.143 ( 7.728 0.748 -11.545) 13.913 5.336 ( 2.526 4.507 -5.540) 7.575 5.575 ( -0.360 -4.281 5.570) 7.034 5.717 ( -7.711 0.902 8.325) 11.384 6.387 ( -16.210 -7.450 -0.393) 17.845 6.462 ( 11.004 5.979 4.079) 13.171 7.131 ( 2.834 -3.230 -9.734) 10.641 7.297 ( -2.305 3.552 -6.312) 7.601 7.389 ( -0.492 -0.651 -4.823) 4.891 7.442 ( 0.054 -0.067 -2.152) 2.154 7.581 ( 2.802 -2.862 7.191) 8.231 7.714 ( -2.977 2.383 9.850) 10.562 8.113 ( -9.350 -7.313 -3.601) 12.404 8.185 ( 17.630 -1.074 0.217) 17.664 8.552 ( 6.031 18.296 -1.055) 19.294 8.774 ( -9.485 -1.594 9.447) 13.482 9.351 ( 0.547 -9.214 -5.280) 10.634 9.391 ( 10.098 -2.962 -1.511) 10.632 9.470 ( -0.672 -0.155 -7.169) 7.202 9.659 ( -3.153 1.650 2.263) 4.217 10.025 ( -3.322 -1.995 -5.518) 6.743 10.272 ( 2.015 0.250 5.676) 6.028 10.717 ( -8.491 -0.024 0.231) 8.494 10.863 ( 3.442 7.899 8.721) 12.260 13.355 ( 5.304 1.070 -7.282) 9.072 13.478 ( 3.825 2.647 -3.322) 5.716 13.725 ( -0.910 -5.079 2.662) 5.806 13.790 ( -0.468 -0.560 3.235) 3.316 14.265 ( -1.905 0.547 -9.823) 10.021 14.419 ( -0.310 1.228 0.331) 1.309 14.595 ( 2.341 3.484 6.533) 7.765 14.738 ( -6.424 -3.302 7.595) 10.480 15.458 ( -5.763 -6.361 -14.391) 16.756 15.930 ( 6.831 2.307 10.433) 12.682 16.559 ( -2.005 0.048 -2.664) 3.335 16.653 ( -0.827 0.784 2.028) 2.327 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -19.744 -4.222 -11.597) 23.284 1.104 ( -23.015 -3.863 -7.479) 24.506 1.885 ( -35.812 -6.855 -4.916) 36.792 2.242 ( 6.989 5.151 3.746) 9.456 2.268 ( 8.232 6.338 6.863) 12.452 2.361 ( 5.815 -2.797 1.257) 6.574 2.511 ( 0.613 -2.583 -5.404) 6.021 2.546 ( -1.245 2.356 3.156) 4.131 2.626 ( -8.023 -2.378 -3.611) 9.114 2.678 ( -0.556 0.246 -1.760) 1.862 2.965 ( 1.241 3.020 -0.963) 3.404 3.009 ( 1.236 -3.712 0.788) 3.991 3.067 ( 2.865 -1.065 1.073) 3.239 3.110 ( 10.062 5.374 0.072) 11.408 3.170 ( -0.955 -2.823 1.602) 3.383 3.249 ( 5.838 -2.850 -2.913) 7.120 3.497 ( -3.204 5.329 1.905) 6.504 3.586 ( 0.319 -1.683 -1.553) 2.312 3.730 ( 1.306 6.961 7.057) 9.998 3.975 ( 3.146 -1.616 7.711) 8.484 4.178 ( -6.413 -2.677 -2.858) 7.514 4.292 ( -1.579 -0.476 -2.579) 3.061 4.447 ( -5.552 -1.878 0.743) 5.908 4.506 ( -6.240 -3.296 -0.912) 7.116 4.755 ( 7.214 1.890 1.373) 7.582 4.785 ( 3.863 0.182 -0.556) 3.907 4.788 ( 6.110 1.865 1.372) 6.534 4.885 ( 2.964 -0.380 1.763) 3.470 4.902 ( 5.615 1.646 -0.345) 5.861 5.096 ( 6.046 0.828 6.853) 9.176 5.168 ( 10.085 0.902 -6.504) 12.034 5.362 ( 3.414 3.341 -2.960) 5.620 5.588 ( -0.763 -3.302 3.297) 4.728 5.702 ( -6.736 0.985 4.678) 8.260 6.106 ( -16.088 -4.684 -0.617) 16.767 6.692 ( 11.056 4.150 1.646) 11.923 7.059 ( 2.879 -1.748 -5.575) 6.513 7.213 ( -3.408 1.715 -4.220) 5.689 7.331 ( -0.076 -0.233 -3.392) 3.401 7.409 ( -0.044 0.094 -3.261) 3.263 7.659 ( 1.493 -3.345 4.757) 6.004 7.779 ( -3.725 1.859 5.542) 6.932 7.913 ( -7.298 -3.862 -2.195) 8.544 8.450 ( 20.371 -0.598 0.554) 20.388 8.757 ( -0.638 8.074 7.007) 10.709 8.804 ( -0.687 6.700 7.575) 10.136 9.194 ( -0.753 -9.673 -5.146) 10.983 9.352 ( -1.847 -0.748 -9.670) 9.873 9.502 ( 9.238 -0.665 -1.579) 9.395 9.663 ( -2.990 1.583 2.605) 4.270 9.887 ( -4.798 -2.328 -4.918) 7.255 10.356 ( 2.432 0.167 3.265) 4.075 10.589 ( -9.597 -0.658 0.574) 9.636 11.065 ( 2.091 4.408 9.594) 10.763 13.385 ( 7.354 1.585 -4.092) 8.564 13.527 ( 4.963 2.203 -2.058) 5.807 13.712 ( -0.463 -4.677 2.777) 5.459 13.808 ( -0.848 1.439 0.224) 1.685 14.115 ( -4.085 -0.167 -8.638) 9.557 14.428 ( 0.278 0.171 1.328) 1.368 14.690 ( -2.986 -1.897 5.226) 6.311 14.757 ( -0.700 4.554 6.015) 7.577 15.157 ( -6.334 -6.626 -13.158) 16.036 16.134 ( 6.099 1.540 6.512) 9.054 16.500 ( -2.110 -0.194 -1.998) 2.912 16.652 ( -2.025 0.145 0.716) 2.153 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -23.113 0.000 0.000) 23.113 0.701 ( -25.306 0.000 0.000) 25.306 1.250 ( -43.860 0.000 0.000) 43.860 2.326 ( 2.146 -0.000 -0.000) 2.146 2.379 ( -0.730 0.000 0.000) 0.730 2.461 ( -4.471 0.000 0.000) 4.471 2.498 ( 6.044 -0.000 -0.000) 6.044 2.545 ( 7.398 -0.000 -0.000) 7.398 2.582 ( 3.346 -0.000 -0.000) 3.346 2.700 ( 1.752 -0.000 -0.000) 1.752 2.954 ( -3.333 0.000 0.000) 3.333 2.975 ( -1.089 0.000 0.000) 1.089 3.085 ( -6.428 0.000 0.000) 6.428 3.158 ( 7.044 -0.000 -0.000) 7.044 3.267 ( 5.264 -0.000 -0.000) 5.264 3.345 ( 10.642 -0.000 -0.000) 10.642 3.508 ( -1.388 0.000 0.000) 1.388 3.542 ( -2.195 0.000 0.000) 2.195 3.784 ( -1.016 0.000 0.000) 1.016 4.023 ( -3.549 0.000 0.000) 3.549 4.126 ( 2.327 -0.000 -0.000) 2.327 4.202 ( -7.088 0.000 0.000) 7.088 4.349 ( -6.729 0.000 0.000) 6.729 4.460 ( -0.190 0.000 0.000) 0.190 4.819 ( 2.929 -0.000 -0.000) 2.929 4.820 ( 3.126 -0.000 -0.000) 3.126 4.877 ( 2.876 -0.000 -0.000) 2.876 4.912 ( 0.517 -0.000 -0.000) 0.517 5.082 ( 13.940 -0.000 -0.000) 13.940 5.242 ( 5.539 -0.000 -0.000) 5.539 5.265 ( 8.733 -0.000 -0.000) 8.733 5.395 ( 1.518 -0.000 -0.000) 1.518 5.588 ( 0.244 -0.000 -0.000) 0.244 5.660 ( -3.910 0.000 0.000) 3.910 5.874 ( -13.596 0.000 0.000) 13.596 6.857 ( 9.016 -0.000 -0.000) 9.016 7.053 ( 1.975 -0.000 -0.000) 1.975 7.143 ( -3.789 0.000 0.000) 3.789 7.310 ( 0.077 -0.000 -0.000) 0.077 7.378 ( -0.586 0.000 0.000) 0.586 7.676 ( -0.487 0.000 0.000) 0.487 7.766 ( -3.682 0.000 0.000) 3.682 7.818 ( -2.917 0.000 0.000) 2.917 8.723 ( 17.744 -0.000 -0.000) 17.744 8.873 ( 2.132 -0.000 -0.000) 2.132 8.908 ( 1.526 -0.000 -0.000) 1.526 9.101 ( 0.542 -0.000 -0.000) 0.542 9.210 ( -5.231 0.000 0.000) 5.231 9.589 ( 3.400 -0.000 -0.000) 3.400 9.647 ( -1.841 0.000 0.000) 1.841 9.773 ( -4.511 0.000 0.000) 4.511 10.412 ( 2.439 -0.000 -0.000) 2.439 10.471 ( -7.195 0.000 0.000) 7.195 11.183 ( 1.498 -0.000 -0.000) 1.498 13.482 ( 8.750 -0.000 -0.000) 8.750 13.594 ( 4.920 -0.000 -0.000) 4.920 13.694 ( -1.091 0.000 0.000) 1.091 13.791 ( -2.119 0.000 0.000) 2.119 13.972 ( -6.914 0.000 0.000) 6.914 14.464 ( 2.276 -0.000 -0.000) 2.276 14.662 ( -2.948 0.000 0.000) 2.948 14.842 ( -0.473 0.000 0.000) 0.473 14.923 ( -6.016 0.000 0.000) 6.016 16.265 ( 5.577 -0.000 -0.000) 5.577 16.460 ( -1.621 0.000 0.000) 1.621 16.622 ( -2.727 0.000 0.000) 2.727 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 0.000 10.541 15.645) 18.865 1.420 ( 0.000 14.992 14.734) 21.020 2.086 ( 0.000 0.013 2.966) 2.966 2.218 ( -0.000 -0.062 -5.472) 5.472 2.284 ( 0.000 2.649 0.339) 2.670 2.427 ( -0.000 3.515 -8.191) 8.914 2.508 ( -0.000 0.005 -1.854) 1.854 2.598 ( 0.000 10.956 13.540) 17.417 2.607 ( 0.000 -2.752 3.060) 4.116 2.707 ( -0.000 5.098 -3.670) 6.282 2.804 ( -0.000 2.535 -5.369) 5.937 2.814 ( 0.000 3.977 3.822) 5.515 3.032 ( -0.000 -9.893 -3.223) 10.405 3.108 ( 0.000 -5.624 1.616) 5.851 3.278 ( -0.000 -2.797 0.449) 2.833 3.354 ( -0.000 -0.537 -2.831) 2.882 3.431 ( -0.000 -2.800 -1.128) 3.019 3.591 ( -0.000 3.581 -6.560) 7.474 3.869 ( 0.000 -1.184 0.363) 1.239 3.926 ( 0.000 -4.007 12.172) 12.814 3.992 ( 0.000 4.386 0.555) 4.421 4.186 ( -0.000 1.985 -4.087) 4.544 4.358 ( 0.000 2.918 1.058) 3.104 4.511 ( 0.000 1.230 2.092) 2.427 4.549 ( -0.000 2.240 -6.740) 7.103 4.723 ( -0.000 -2.399 -7.553) 7.925 4.767 ( -0.000 1.149 -1.515) 1.902 4.794 ( -0.000 -2.776 0.074) 2.777 4.927 ( 0.000 -1.055 0.774) 1.309 4.994 ( -0.000 -3.148 -5.167) 6.051 5.169 ( -0.000 -2.906 -11.618) 11.976 5.341 ( -0.000 4.938 -9.637) 10.829 5.532 ( 0.000 -5.172 8.758) 10.171 5.819 ( 0.000 1.823 10.651) 10.805 6.091 ( 0.000 2.514 6.940) 7.381 6.877 ( -0.000 -8.870 0.946) 8.920 7.205 ( -0.000 -2.692 -10.236) 10.584 7.390 ( 0.000 -2.874 9.069) 9.514 7.406 ( -0.000 6.166 -4.072) 7.389 7.451 ( 0.000 -0.235 0.578) 0.624 7.495 ( -0.000 -3.038 -3.866) 4.917 7.647 ( 0.000 1.600 6.850) 7.035 7.725 ( -0.000 0.777 -1.923) 2.074 8.277 ( -0.000 18.838 -4.983) 19.486 8.624 ( -0.000 -9.071 -3.965) 9.899 8.936 ( -0.000 -4.446 -2.913) 5.316 9.091 ( 0.000 -2.811 3.690) 4.639 9.349 ( -0.000 -6.574 0.274) 6.580 9.539 ( -0.000 3.532 -5.471) 6.512 9.876 ( -0.000 -4.797 -1.598) 5.056 10.071 ( 0.000 0.478 6.795) 6.812 10.165 ( -0.000 0.954 -0.199) 0.975 10.549 ( 0.000 10.781 2.857) 11.153 10.932 ( 0.000 3.544 0.612) 3.597 13.338 ( -0.000 -0.241 -9.833) 9.836 13.438 ( -0.000 2.624 -6.231) 6.761 13.775 ( 0.000 -5.745 6.838) 8.931 13.792 ( -0.000 -5.971 -2.471) 6.463 14.344 ( 0.000 2.631 1.393) 2.977 14.410 ( -0.000 4.246 -8.240) 9.269 14.431 ( 0.000 4.491 6.570) 7.959 14.962 ( 0.000 -8.707 5.416) 10.254 15.497 ( 0.000 2.055 15.808) 15.941 15.821 ( -0.000 -4.860 -12.205) 13.137 16.612 ( 0.000 1.669 3.813) 4.163 16.627 ( -0.000 0.948 -0.946) 1.339 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 7.789 7.402 11.382) 15.653 1.703 ( 2.767 11.518 8.732) 14.716 1.960 ( -9.947 -1.181 -2.265) 10.270 2.081 ( -17.729 -1.076 -5.427) 18.572 2.227 ( 3.767 3.436 -4.037) 6.503 2.477 ( 7.177 1.461 0.182) 7.326 2.507 ( -2.020 3.005 1.072) 3.776 2.635 ( 9.473 -2.703 -4.050) 10.651 2.649 ( 2.825 -0.354 -2.936) 4.090 2.783 ( 3.686 0.730 -4.880) 6.159 2.801 ( -1.265 -1.098 -2.077) 2.668 2.899 ( 2.120 -5.394 -3.944) 7.010 3.034 ( -3.529 -1.244 5.326) 6.509 3.127 ( 4.180 9.402 14.497) 17.778 3.190 ( -5.830 -3.665 0.366) 6.896 3.348 ( -0.464 4.442 1.592) 4.742 3.464 ( 3.048 -2.027 1.857) 4.105 3.514 ( -7.438 1.615 -4.461) 8.823 3.708 ( -13.749 1.608 -0.298) 13.846 3.998 ( -2.962 -5.250 10.474) 12.084 4.140 ( 9.449 3.504 -0.069) 10.078 4.204 ( 5.412 2.040 -2.433) 6.275 4.439 ( -3.087 -0.257 -6.386) 7.098 4.464 ( 9.499 2.933 1.687) 10.084 4.564 ( 1.948 -1.013 -0.798) 2.336 4.656 ( 2.740 -0.997 -2.502) 3.842 4.754 ( -0.564 -0.137 0.280) 0.644 4.807 ( 2.794 -1.808 -0.505) 3.367 4.884 ( -2.843 -3.007 -4.329) 5.989 4.921 ( -1.026 -1.660 0.890) 2.145 5.025 ( 0.843 -1.992 -9.863) 10.097 5.279 ( 1.390 4.393 -8.397) 9.579 5.591 ( -0.555 -3.771 7.458) 8.375 5.915 ( -5.651 2.027 9.256) 11.033 6.224 ( 5.879 2.488 5.618) 8.504 6.754 ( -8.120 -8.200 -0.008) 11.540 7.065 ( 1.361 -3.527 -9.926) 10.622 7.355 ( -1.661 3.922 -6.616) 7.868 7.410 ( -0.989 -1.364 -4.971) 5.249 7.441 ( 0.098 -0.245 -1.679) 1.700 7.503 ( 2.273 -1.533 7.619) 8.097 7.769 ( -0.785 2.331 10.119) 10.414 7.776 ( 8.960 0.084 -1.507) 9.086 8.403 ( -3.175 6.673 -1.672) 7.577 8.446 ( -4.803 5.229 -1.021) 7.173 8.926 ( 3.489 -1.694 -2.097) 4.409 9.116 ( 2.068 -3.975 4.619) 6.436 9.300 ( 3.472 -10.862 -2.809) 11.745 9.487 ( -0.244 1.303 -6.209) 6.349 9.773 ( -3.676 -0.180 -3.901) 5.363 10.111 ( -2.910 -0.794 0.771) 3.114 10.215 ( 2.034 -0.150 5.211) 5.596 10.705 ( 3.877 9.716 4.391) 11.345 10.941 ( -4.029 2.510 1.667) 5.031 13.244 ( 2.221 -0.138 -8.163) 8.461 13.401 ( 1.523 2.999 -5.308) 6.284 13.719 ( 0.702 -5.926 -1.591) 6.175 13.807 ( -0.440 -3.471 5.302) 6.353 14.300 ( -0.495 1.398 -7.970) 8.106 14.429 ( -0.488 3.542 2.355) 4.281 14.564 ( 0.344 5.429 8.626) 10.198 14.913 ( -4.838 -6.908 4.728) 9.669 15.570 ( -1.623 -7.121 -10.837) 13.069 15.761 ( 3.840 3.117 9.816) 10.991 16.607 ( -1.105 0.276 -1.997) 2.299 16.664 ( -0.074 1.407 2.700) 3.046 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -15.319 -0.895 -6.609) 16.708 1.730 ( -21.687 -1.622 -3.478) 22.024 1.907 ( 11.423 6.644 5.028) 14.139 2.054 ( 5.087 5.232 10.163) 12.512 2.261 ( 2.079 2.955 -1.918) 4.091 2.508 ( -3.379 0.703 0.239) 3.459 2.523 ( -1.092 -3.788 0.448) 3.968 2.614 ( 0.923 -1.136 -5.238) 5.438 2.678 ( 3.477 -4.245 -6.572) 8.562 2.771 ( 10.219 3.253 -1.586) 10.841 2.823 ( 8.784 -3.874 -0.343) 9.606 2.928 ( -0.791 1.710 1.960) 2.718 2.995 ( -8.591 2.285 3.908) 9.711 3.055 ( -5.015 -3.581 -1.154) 6.269 3.157 ( -10.397 -4.622 -4.354) 12.182 3.325 ( -4.121 0.626 -0.437) 4.191 3.532 ( 3.835 -0.452 -0.649) 3.916 3.599 ( -2.207 5.295 7.104) 9.131 3.639 ( 0.456 12.291 9.510) 15.547 3.990 ( -3.244 -7.140 3.354) 8.529 4.239 ( 3.412 1.318 -0.864) 3.759 4.315 ( -2.381 -1.239 -5.725) 6.323 4.341 ( 14.601 1.517 -0.458) 14.687 4.544 ( -1.766 -1.841 -0.458) 2.592 4.638 ( 5.868 0.921 2.084) 6.295 4.697 ( 1.596 -0.244 -1.422) 2.151 4.744 ( -1.152 -1.336 0.421) 1.813 4.782 ( 3.116 0.867 0.617) 3.293 4.848 ( 3.675 -2.108 -1.566) 4.516 4.918 ( 1.832 -1.048 1.085) 2.373 4.951 ( 3.163 0.255 -5.709) 6.532 5.261 ( 3.237 2.939 -4.682) 6.406 5.622 ( -1.458 -2.348 4.188) 5.018 5.918 ( -8.079 1.215 5.315) 9.747 6.405 ( 9.142 2.351 3.342) 10.013 6.546 ( -13.729 -4.873 -0.123) 14.569 6.971 ( 2.771 -2.309 -6.168) 7.145 7.288 ( -1.926 2.310 -4.387) 5.319 7.340 ( -0.558 -0.560 -3.459) 3.548 7.416 ( -0.223 -0.113 -1.983) 1.999 7.598 ( 2.469 -1.628 4.765) 5.608 7.868 ( -2.231 1.921 6.584) 7.213 7.925 ( 14.928 -0.430 -1.089) 14.973 8.190 ( -11.788 -3.956 -1.941) 12.585 8.645 ( 4.817 17.101 2.965) 18.013 8.920 ( -2.461 -2.226 2.486) 4.147 9.189 ( 4.151 -11.430 -4.590) 12.998 9.212 ( 6.766 -2.540 1.102) 7.311 9.409 ( -1.599 0.149 -5.677) 5.900 9.722 ( -1.570 1.986 -0.389) 2.561 10.029 ( -5.920 -1.729 -1.436) 6.333 10.294 ( 2.175 -0.054 2.882) 3.611 10.826 ( -3.837 2.084 1.146) 4.514 10.960 ( 2.231 4.748 4.601) 6.977 13.214 ( 4.567 0.184 -4.760) 6.599 13.408 ( 3.364 2.205 -2.794) 4.898 13.688 ( 1.899 -3.881 -0.271) 4.329 13.830 ( -0.595 -1.085 2.725) 2.993 14.208 ( -2.192 0.317 -5.337) 5.779 14.449 ( -1.946 1.540 0.618) 2.557 14.720 ( 0.186 3.884 10.124) 10.845 14.853 ( -4.664 -2.171 2.429) 5.689 15.322 ( -5.054 -6.461 -11.654) 14.251 15.958 ( 5.906 1.810 6.635) 9.065 16.561 ( -1.971 -0.091 -1.879) 2.725 16.691 ( -0.735 0.724 1.264) 1.631 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -20.177 0.000 0.000) 20.177 1.382 ( -24.028 0.000 0.000) 24.028 2.144 ( 13.212 -0.000 -0.000) 13.212 2.215 ( -1.724 0.000 0.000) 1.724 2.294 ( 2.795 -0.000 -0.000) 2.795 2.336 ( -16.721 0.000 0.000) 16.721 2.448 ( -2.250 0.000 0.000) 2.250 2.622 ( 3.087 -0.000 -0.000) 3.087 2.669 ( -0.405 0.000 0.000) 0.405 2.683 ( -13.626 0.000 0.000) 13.626 2.932 ( 4.533 -0.000 -0.000) 4.533 2.975 ( 7.813 -0.000 -0.000) 7.813 3.025 ( 2.664 -0.000 -0.000) 2.664 3.035 ( 3.909 -0.000 -0.000) 3.909 3.043 ( 4.283 -0.000 -0.000) 4.283 3.269 ( -4.941 0.000 0.000) 4.941 3.559 ( 1.341 -0.000 -0.000) 1.341 3.578 ( -3.129 0.000 0.000) 3.129 3.848 ( -3.114 0.000 0.000) 3.114 3.931 ( 5.328 -0.000 -0.000) 5.328 4.225 ( -4.594 0.000 0.000) 4.594 4.276 ( 1.629 -0.000 -0.000) 1.629 4.493 ( -3.282 0.000 0.000) 3.282 4.574 ( 17.542 -0.000 -0.000) 17.542 4.589 ( -7.687 0.000 0.000) 7.687 4.739 ( 3.710 -0.000 -0.000) 3.710 4.745 ( 1.566 -0.000 -0.000) 1.566 4.858 ( 1.177 -0.000 -0.000) 1.177 4.878 ( 3.027 -0.000 -0.000) 3.027 4.990 ( 8.332 -0.000 -0.000) 8.332 5.017 ( 10.247 -0.000 -0.000) 10.247 5.301 ( 4.310 -0.000 -0.000) 4.310 5.613 ( -1.727 0.000 0.000) 1.727 5.840 ( -8.275 0.000 0.000) 8.275 6.314 ( -16.641 0.000 0.000) 16.641 6.572 ( 10.536 -0.000 -0.000) 10.536 6.970 ( 3.650 -0.000 -0.000) 3.650 7.239 ( -2.753 0.000 0.000) 2.753 7.311 ( -0.246 0.000 0.000) 0.246 7.395 ( -0.594 0.000 0.000) 0.594 7.651 ( 2.017 -0.000 -0.000) 2.017 7.878 ( -3.598 0.000 0.000) 3.598 7.995 ( -9.065 0.000 0.000) 9.065 8.169 ( 18.729 -0.000 -0.000) 18.729 8.844 ( 4.838 -0.000 -0.000) 4.838 8.875 ( -2.123 0.000 0.000) 2.123 9.107 ( -0.771 0.000 0.000) 0.771 9.331 ( -3.512 0.000 0.000) 3.512 9.348 ( 10.847 -0.000 -0.000) 10.847 9.718 ( -1.255 0.000 0.000) 1.255 9.920 ( -6.142 0.000 0.000) 6.142 10.341 ( 2.380 -0.000 -0.000) 2.380 10.728 ( -9.747 0.000 0.000) 9.747 11.085 ( 5.491 -0.000 -0.000) 5.491 13.264 ( 6.638 -0.000 -0.000) 6.638 13.457 ( 4.626 -0.000 -0.000) 4.626 13.696 ( 1.394 -0.000 -0.000) 1.394 13.832 ( -0.946 0.000 0.000) 0.946 14.130 ( -4.275 0.000 0.000) 4.275 14.434 ( -0.875 0.000 0.000) 0.875 14.780 ( -5.131 0.000 0.000) 5.131 14.839 ( 0.779 -0.000 -0.000) 0.779 15.116 ( -7.195 0.000 0.000) 7.195 16.091 ( 6.524 -0.000 -0.000) 6.524 16.518 ( -2.307 0.000 0.000) 2.307 16.684 ( -1.596 0.000 0.000) 1.596 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.000 4.001 6.498) 7.631 1.847 ( 0.000 6.374 2.868) 6.989 2.032 ( 0.000 -0.149 2.714) 2.718 2.177 ( -0.000 4.962 -3.622) 6.143 2.290 ( 0.000 1.179 1.276) 1.738 2.312 ( -0.000 1.870 -0.910) 2.080 2.495 ( -0.000 -3.411 -3.577) 4.943 2.535 ( -0.000 2.224 -1.190) 2.522 2.602 ( -0.000 -1.055 -1.066) 1.500 2.648 ( -0.000 -7.678 -9.541) 12.247 2.774 ( -0.000 -0.646 -1.006) 1.196 2.845 ( 0.000 0.749 0.334) 0.820 3.033 ( -0.000 -4.681 -0.467) 4.704 3.224 ( 0.000 0.983 2.377) 2.573 3.257 ( -0.000 -0.042 -0.306) 0.309 3.421 ( 0.000 -0.102 0.799) 0.805 3.572 ( 0.000 16.459 16.937) 23.617 3.580 ( 0.000 1.362 0.069) 1.364 3.880 ( 0.000 -0.045 1.015) 1.016 4.020 ( -0.000 0.791 -0.799) 1.125 4.058 ( 0.000 -9.770 2.983) 10.215 4.178 ( -0.000 2.114 -0.468) 2.165 4.340 ( -0.000 -1.159 -8.572) 8.650 4.404 ( 0.000 1.709 0.203) 1.721 4.564 ( 0.000 -0.238 1.194) 1.218 4.620 ( 0.000 0.227 0.654) 0.692 4.758 ( -0.000 -1.356 -0.397) 1.413 4.780 ( 0.000 1.256 0.288) 1.289 4.796 ( -0.000 -3.180 -6.979) 7.669 4.927 ( 0.000 -1.015 0.593) 1.176 4.942 ( -0.000 -1.309 -2.763) 3.057 5.212 ( -0.000 2.705 -5.414) 6.052 5.647 ( 0.000 -1.849 4.549) 4.910 6.080 ( 0.000 1.931 6.793) 7.062 6.233 ( 0.000 0.828 2.602) 2.730 6.745 ( -0.000 -5.426 -1.082) 5.533 6.939 ( -0.000 -2.460 -5.659) 6.170 7.315 ( -0.000 2.038 -4.838) 5.250 7.353 ( -0.000 -0.910 -3.695) 3.806 7.417 ( -0.000 -0.119 -1.740) 1.745 7.553 ( 0.000 -0.848 4.439) 4.519 7.711 ( 0.000 0.594 -0.004) 0.594 7.897 ( 0.000 1.748 6.936) 7.153 8.469 ( -0.000 -2.720 -1.231) 2.986 8.532 ( 0.000 11.826 1.456) 11.915 8.841 ( 0.000 3.933 -0.721) 3.998 9.120 ( -0.000 -15.372 -4.415) 15.993 9.167 ( 0.000 -1.578 4.512) 4.780 9.428 ( -0.000 0.966 -5.274) 5.362 9.746 ( -0.000 1.047 -3.434) 3.590 10.173 ( 0.000 -0.101 1.986) 1.989 10.228 ( 0.000 -0.879 2.485) 2.636 10.782 ( 0.000 6.077 2.688) 6.645 11.002 ( 0.000 1.378 1.284) 1.883 13.150 ( -0.000 -0.184 -4.699) 4.703 13.359 ( -0.000 2.113 -3.177) 3.816 13.653 ( -0.000 -3.785 -1.275) 3.994 13.838 ( 0.000 -1.868 2.979) 3.516 14.236 ( -0.000 0.532 -4.700) 4.730 14.490 ( 0.000 2.238 2.145) 3.100 14.712 ( 0.000 5.281 8.450) 9.964 14.931 ( 0.000 -4.499 1.779) 4.838 15.397 ( -0.000 -6.299 -10.408) 12.166 15.865 ( 0.000 2.355 7.378) 7.744 16.591 ( -0.000 -0.161 -1.858) 1.865 16.699 ( 0.000 0.863 1.465) 1.700 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -7.410 0.000 0.000) 7.410 1.846 ( 1.526 -0.000 -0.000) 1.526 2.009 ( -19.517 0.000 0.000) 19.517 2.090 ( 3.026 -0.000 -0.000) 3.026 2.244 ( 1.009 -0.000 -0.000) 1.009 2.495 ( 6.959 -0.000 -0.000) 6.959 2.509 ( -1.959 0.000 0.000) 1.959 2.541 ( 5.639 -0.000 -0.000) 5.639 2.585 ( 13.257 -0.000 -0.000) 13.257 2.603 ( -0.483 0.000 0.000) 0.483 2.732 ( -0.954 0.000 0.000) 0.954 2.909 ( 5.492 -0.000 -0.000) 5.492 3.009 ( 0.021 -0.000 -0.000) 0.021 3.187 ( -7.246 0.000 0.000) 7.246 3.239 ( -2.361 0.000 0.000) 2.361 3.468 ( 4.564 -0.000 -0.000) 4.564 3.476 ( -15.769 0.000 0.000) 15.769 3.731 ( -10.367 0.000 0.000) 10.367 3.844 ( 0.970 -0.000 -0.000) 0.970 3.929 ( -2.116 0.000 0.000) 2.116 4.158 ( 12.283 -0.000 -0.000) 12.283 4.201 ( 2.261 -0.000 -0.000) 2.261 4.285 ( -0.310 0.000 0.000) 0.310 4.526 ( 13.023 -0.000 -0.000) 13.023 4.560 ( -1.294 0.000 0.000) 1.294 4.652 ( 1.866 -0.000 -0.000) 1.866 4.739 ( 1.881 -0.000 -0.000) 1.881 4.756 ( 1.340 -0.000 -0.000) 1.340 4.784 ( -0.959 0.000 0.000) 0.959 4.916 ( -0.488 0.000 0.000) 0.488 4.921 ( -0.658 0.000 0.000) 0.658 5.205 ( 2.085 -0.000 -0.000) 2.085 5.659 ( -1.119 0.000 0.000) 1.119 6.065 ( -7.260 0.000 0.000) 7.260 6.319 ( 7.483 -0.000 -0.000) 7.483 6.669 ( -6.918 0.000 0.000) 6.918 6.897 ( 0.825 -0.000 -0.000) 0.825 7.288 ( -0.862 0.000 0.000) 0.862 7.323 ( -0.484 0.000 0.000) 0.484 7.405 ( -0.061 0.000 0.000) 0.061 7.590 ( 1.946 -0.000 -0.000) 1.946 7.764 ( 7.335 -0.000 -0.000) 7.335 7.940 ( -1.019 0.000 0.000) 1.019 8.333 ( -12.347 0.000 0.000) 12.347 8.663 ( 7.324 -0.000 -0.000) 7.324 8.949 ( -2.163 0.000 0.000) 2.163 8.987 ( 8.705 -0.000 -0.000) 8.705 9.188 ( -0.109 0.000 0.000) 0.109 9.392 ( -0.880 0.000 0.000) 0.880 9.731 ( -0.053 0.000 0.000) 0.053 10.114 ( -7.207 0.000 0.000) 7.207 10.276 ( 2.915 -0.000 -0.000) 2.915 10.850 ( 2.785 -0.000 -0.000) 2.785 10.998 ( -1.868 0.000 0.000) 1.868 13.137 ( 2.384 -0.000 -0.000) 2.384 13.363 ( 1.923 -0.000 -0.000) 1.923 13.641 ( 1.638 -0.000 -0.000) 1.638 13.847 ( -0.202 0.000 0.000) 0.202 14.202 ( -1.140 0.000 0.000) 1.140 14.495 ( -2.249 0.000 0.000) 2.249 14.806 ( 1.164 -0.000 -0.000) 1.164 14.903 ( -2.882 0.000 0.000) 2.882 15.272 ( -3.344 0.000 0.000) 3.344 15.944 ( 3.331 -0.000 -0.000) 3.331 16.569 ( -1.127 0.000 0.000) 1.127 16.709 ( -0.323 0.000 0.000) 0.323 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.000 -0.000 23.668) 23.668 0.836 ( 0.000 -0.000 23.668) 23.668 1.601 ( 0.000 -0.000 40.529) 40.529 2.330 ( -0.000 0.000 -1.032) 1.032 2.330 ( -0.000 0.000 -1.032) 1.032 2.364 ( -0.000 0.000 -1.818) 1.818 2.408 ( -0.000 0.000 -12.545) 12.545 2.642 ( -0.000 0.000 -4.857) 4.857 2.642 ( -0.000 0.000 -4.857) 4.857 2.675 ( 0.000 -0.000 6.130) 6.130 2.785 ( -0.000 0.000 -7.159) 7.159 2.785 ( -0.000 0.000 -7.159) 7.159 3.095 ( 0.000 -0.000 9.968) 9.968 3.253 ( -0.000 0.000 -1.487) 1.487 3.253 ( -0.000 0.000 -1.487) 1.487 3.505 ( -0.000 0.000 -1.166) 1.166 3.505 ( -0.000 0.000 -1.166) 1.166 3.647 ( -0.000 0.000 -17.453) 17.453 3.846 ( 0.000 -0.000 2.156) 2.156 3.846 ( 0.000 -0.000 2.156) 2.156 4.001 ( 0.000 -0.000 10.508) 10.508 4.176 ( -0.000 0.000 -2.875) 2.875 4.285 ( 0.000 -0.000 3.277) 3.277 4.442 ( -0.000 0.000 -1.207) 1.207 4.442 ( -0.000 0.000 -1.207) 1.207 4.796 ( -0.000 0.000 -3.776) 3.776 4.796 ( -0.000 0.000 -3.776) 3.776 4.901 ( -0.000 0.000 -0.708) 0.708 4.901 ( -0.000 0.000 -0.708) 0.708 5.105 ( -0.000 0.000 -9.491) 9.491 5.345 ( -0.000 0.000 -8.622) 8.622 5.345 ( -0.000 0.000 -8.622) 8.622 5.621 ( 0.000 -0.000 6.219) 6.219 5.621 ( 0.000 -0.000 6.219) 6.219 5.967 ( 0.000 -0.000 12.727) 12.727 7.031 ( 0.000 -0.000 2.350) 2.350 7.252 ( 0.000 -0.000 5.110) 5.110 7.252 ( 0.000 -0.000 5.110) 5.110 7.435 ( 0.000 -0.000 3.114) 3.114 7.532 ( -0.000 0.000 -3.853) 3.853 7.532 ( -0.000 0.000 -3.853) 3.853 7.756 ( 0.000 0.000 -0.194) 0.194 7.756 ( -0.000 0.000 -0.194) 0.194 7.771 ( -0.000 0.000 -10.442) 10.442 8.983 ( -0.000 0.000 -5.429) 5.429 8.983 ( -0.000 0.000 -5.429) 5.429 9.147 ( 0.000 -0.000 2.067) 2.067 9.432 ( -0.000 0.000 -1.778) 1.778 9.432 ( -0.000 0.000 -1.778) 1.778 9.955 ( 0.000 -0.000 10.250) 10.250 9.955 ( 0.000 -0.000 10.250) 10.250 10.199 ( -0.000 0.000 -11.559) 11.559 10.349 ( -0.000 0.000 -0.180) 0.180 10.823 ( 0.000 -0.000 4.563) 4.563 13.462 ( -0.000 0.000 -8.324) 8.324 13.462 ( -0.000 0.000 -8.324) 8.324 13.859 ( 0.000 -0.000 4.152) 4.152 13.859 ( 0.000 -0.000 4.152) 4.152 14.310 ( -0.000 0.000 -1.901) 1.901 14.310 ( -0.000 0.000 -1.901) 1.901 14.438 ( -0.000 0.000 -8.689) 8.689 15.169 ( 0.000 -0.000 11.461) 11.461 15.169 ( 0.000 -0.000 11.461) 11.461 16.040 ( -0.000 0.000 -9.154) 9.154 16.534 ( 0.000 -0.000 4.281) 4.281 16.605 ( 0.000 -0.000 1.370) 1.370 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 8.351 4.821 18.944) 21.256 1.203 ( 7.812 4.510 22.230) 23.990 2.051 ( 1.831 1.057 20.313) 20.423 2.195 ( -6.524 -3.766 -10.188) 12.671 2.258 ( -5.950 -3.435 1.541) 7.042 2.314 ( 0.441 0.255 -4.928) 4.955 2.469 ( 9.373 5.411 8.114) 13.527 2.541 ( -1.078 -0.622 -1.309) 1.806 2.641 ( 3.179 1.835 -6.354) 7.338 2.738 ( 5.237 3.023 -3.190) 6.837 2.749 ( 0.533 0.308 5.799) 5.831 2.770 ( 4.486 2.590 -7.002) 8.710 3.156 ( -6.491 -3.748 6.801) 10.121 3.191 ( -4.293 -2.478 -4.727) 6.849 3.229 ( -0.092 -0.053 -1.646) 1.650 3.431 ( -2.474 -1.428 -3.176) 4.271 3.485 ( 4.053 2.340 -10.527) 11.520 3.512 ( -0.536 -0.310 -0.426) 0.752 3.763 ( -10.265 -5.926 -0.124) 11.853 3.967 ( 4.996 2.885 4.605) 7.381 4.052 ( -4.038 -2.331 9.041) 10.173 4.165 ( 3.510 2.026 -4.508) 6.062 4.355 ( 3.765 2.174 3.156) 5.373 4.412 ( -0.044 -0.025 -0.201) 0.208 4.544 ( 7.938 4.583 -3.953) 9.982 4.735 ( -0.917 -0.529 -3.311) 3.476 4.767 ( 1.227 0.708 -4.156) 4.390 4.870 ( -0.244 -0.141 -0.152) 0.321 4.905 ( -0.392 -0.226 -0.611) 0.760 4.998 ( -0.146 -0.084 -8.186) 8.187 5.211 ( -0.678 -0.391 -11.679) 11.705 5.266 ( 2.201 1.271 -9.044) 9.394 5.638 ( -3.223 -1.861 7.381) 8.266 5.741 ( -0.055 -0.032 8.106) 8.106 6.111 ( -0.132 -0.076 12.453) 12.454 6.992 ( -7.616 -4.397 2.162) 9.056 7.275 ( 0.908 0.524 -3.053) 3.228 7.277 ( 2.097 1.211 -6.863) 7.278 7.454 ( -0.065 -0.037 0.431) 0.437 7.467 ( -3.210 -1.853 6.775) 7.722 7.546 ( -5.056 -2.919 -5.020) 7.699 7.597 ( 2.144 1.238 5.209) 5.767 7.837 ( 5.763 3.327 2.568) 7.133 7.892 ( 11.568 6.679 -8.032) 15.586 8.730 ( -11.697 -6.753 -6.560) 15.015 9.011 ( 0.493 0.284 -3.634) 3.678 9.151 ( 0.440 0.254 2.188) 2.246 9.423 ( 2.504 1.446 -2.166) 3.613 9.469 ( 3.548 2.048 -1.401) 4.330 9.939 ( -8.081 -4.665 -1.227) 9.411 10.103 ( 2.191 1.265 9.657) 9.983 10.119 ( 2.021 1.167 -3.509) 4.214 10.403 ( 4.780 2.760 2.640) 6.119 10.870 ( -0.955 -0.552 3.310) 3.489 13.353 ( 0.501 0.289 -9.444) 9.462 13.389 ( 1.976 1.141 -7.667) 7.999 13.857 ( -2.469 -1.425 2.065) 3.520 13.870 ( -2.063 -1.191 -0.002) 2.382 14.328 ( 1.062 0.613 4.064) 4.245 14.346 ( 1.032 0.596 -6.369) 6.479 14.360 ( 2.388 1.379 2.335) 3.613 15.098 ( -11.534 -6.659 9.307) 16.248 15.462 ( 8.724 5.037 11.192) 15.058 15.886 ( -3.173 -1.832 -12.073) 12.617 16.589 ( 0.595 0.344 3.968) 4.027 16.615 ( -0.471 -0.272 0.552) 0.775 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 11.698 6.754 12.578) 18.457 1.589 ( 6.782 3.915 14.964) 16.889 1.918 ( -14.102 -8.142 -4.653) 16.935 1.923 ( -9.019 -5.207 -6.235) 12.138 2.277 ( 0.850 0.491 -2.609) 2.787 2.350 ( 2.954 1.706 5.744) 6.681 2.566 ( 2.409 1.391 2.802) 3.948 2.654 ( 4.849 2.800 -5.746) 8.023 2.749 ( 2.002 1.156 5.536) 5.999 2.774 ( 5.251 3.032 -5.926) 8.478 2.828 ( 6.296 3.635 -1.987) 7.536 2.972 ( 12.601 7.275 18.432) 23.483 2.986 ( -7.485 -4.322 -6.593) 10.871 3.061 ( -7.751 -4.475 1.197) 9.030 3.214 ( -0.227 -0.131 0.056) 0.268 3.342 ( -1.268 -0.732 -7.144) 7.293 3.461 ( -18.348 -10.593 -3.067) 21.408 3.484 ( -1.589 -0.917 -0.697) 1.963 3.530 ( 3.302 1.906 1.870) 4.247 4.045 ( -6.387 -3.688 11.194) 13.405 4.139 ( 7.325 4.229 -0.936) 8.510 4.229 ( 8.763 5.059 -2.957) 10.541 4.384 ( 0.337 0.195 -3.074) 3.098 4.519 ( 6.303 3.639 4.461) 8.537 4.592 ( 2.808 1.621 -4.156) 5.271 4.702 ( 0.483 0.279 -1.450) 1.553 4.758 ( 1.925 1.111 -1.570) 2.721 4.868 ( -2.074 -1.197 -3.884) 4.563 4.898 ( 2.682 1.548 0.827) 3.205 4.909 ( -2.140 -1.235 -1.464) 2.872 5.059 ( 0.317 0.183 -12.592) 12.597 5.217 ( 3.340 1.928 -7.505) 8.438 5.667 ( -2.462 -1.422 5.735) 6.401 5.803 ( -3.240 -1.871 7.793) 8.645 6.269 ( 2.893 1.670 10.447) 10.969 6.809 ( -13.956 -8.058 1.211) 16.161 7.177 ( -0.334 -0.193 -9.944) 9.952 7.236 ( 1.053 0.608 -5.785) 5.911 7.423 ( -1.841 -1.063 -5.418) 5.820 7.445 ( -0.116 -0.067 -1.632) 1.637 7.557 ( 1.171 0.676 8.103) 8.215 7.712 ( 0.541 0.312 9.076) 9.097 8.019 ( 8.877 5.125 4.993) 11.402 8.025 ( 12.820 7.401 -6.484) 16.161 8.433 ( -11.860 -6.848 -6.432) 15.130 8.945 ( -4.755 -2.745 1.884) 5.804 9.221 ( 5.410 3.124 -1.629) 6.456 9.435 ( 2.072 1.196 -3.171) 3.972 9.509 ( 1.886 1.089 -1.866) 2.867 9.740 ( -6.554 -3.784 -5.972) 9.641 10.100 ( -2.103 -1.214 -1.200) 2.709 10.234 ( 1.603 0.925 6.332) 6.596 10.592 ( 8.777 5.068 7.433) 12.568 10.856 ( -4.448 -2.568 2.838) 5.868 13.272 ( 2.232 1.289 -8.146) 8.544 13.360 ( 3.591 2.073 -5.804) 7.133 13.826 ( -1.780 -1.028 -0.368) 2.088 13.830 ( -1.829 -1.056 0.326) 2.137 14.265 ( 0.337 0.195 -7.834) 7.843 14.397 ( 0.348 0.201 4.132) 4.151 14.490 ( 2.697 1.557 9.321) 9.827 14.990 ( -10.601 -6.120 7.219) 14.211 15.651 ( -5.427 -3.133 -13.997) 15.336 15.738 ( 8.266 4.772 8.897) 13.048 16.595 ( -1.577 -0.910 -0.636) 1.929 16.642 ( 0.487 0.281 2.973) 3.026 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -14.614 -8.437 -7.751) 18.570 1.566 ( -17.871 -10.318 -4.190) 21.057 1.885 ( 12.554 7.248 7.244) 16.205 2.049 ( 6.917 3.994 14.622) 16.661 2.283 ( 0.060 0.035 1.157) 1.159 2.451 ( 2.578 1.488 4.235) 5.177 2.602 ( -6.154 -3.553 -7.218) 10.129 2.621 ( -3.134 -1.809 2.732) 4.534 2.737 ( -9.121 -5.266 -1.458) 10.633 2.808 ( 9.176 5.298 -2.631) 10.917 2.850 ( 4.679 2.701 -1.259) 5.547 2.908 ( 1.787 1.032 -1.710) 2.680 2.925 ( -13.211 -7.627 -3.748) 15.708 3.137 ( 2.594 1.498 -3.407) 4.537 3.184 ( -2.517 -1.453 1.828) 3.433 3.280 ( -2.417 -1.395 -3.675) 4.614 3.417 ( 4.858 2.805 7.074) 9.028 3.478 ( 6.311 3.644 7.390) 10.379 3.600 ( 0.676 0.390 2.932) 3.034 4.043 ( -4.890 -2.823 6.943) 8.950 4.240 ( 4.528 2.614 -0.728) 5.279 4.299 ( -2.030 -1.172 -5.750) 6.209 4.430 ( 12.712 7.339 -0.112) 14.679 4.557 ( -1.685 -0.973 -3.272) 3.807 4.676 ( 5.804 3.351 2.207) 7.056 4.689 ( -2.860 -1.651 -2.268) 4.006 4.764 ( -1.732 -1.000 -1.680) 2.612 4.788 ( 1.143 0.660 0.188) 1.334 4.891 ( -0.432 -0.249 1.047) 1.159 4.970 ( 5.578 3.220 -6.776) 9.349 4.988 ( 5.639 3.255 -0.743) 6.553 5.227 ( 4.689 2.707 -2.940) 6.160 5.670 ( -2.218 -1.281 1.615) 3.028 5.806 ( -5.027 -2.902 5.537) 8.022 6.458 ( 6.229 3.597 6.978) 10.022 6.533 ( -16.719 -9.653 0.503) 19.312 7.070 ( 0.043 0.025 -6.838) 6.838 7.195 ( 0.527 0.304 -3.271) 3.327 7.344 ( -0.694 -0.400 -3.915) 3.996 7.417 ( -0.427 -0.247 -1.990) 2.050 7.659 ( 1.815 1.048 3.506) 4.084 7.808 ( -1.139 -0.658 7.455) 7.570 8.150 ( -8.498 -4.907 -6.402) 11.717 8.223 ( 12.869 7.430 -3.260) 15.214 8.267 ( 10.559 6.096 6.310) 13.728 8.913 ( -3.811 -2.200 6.534) 7.878 9.262 ( 3.647 2.105 -7.762) 8.831 9.419 ( -5.131 -2.963 -7.266) 9.376 9.446 ( 2.564 1.480 -0.525) 3.007 9.658 ( 0.318 0.183 1.140) 1.197 10.012 ( -4.484 -2.589 -3.003) 5.985 10.317 ( 1.434 0.828 3.408) 3.789 10.778 ( -7.405 -4.275 2.567) 8.928 10.859 ( 8.918 5.149 8.696) 13.478 13.254 ( 4.244 2.450 -4.636) 6.746 13.386 ( 4.939 2.852 -3.126) 6.504 13.786 ( -0.607 -0.350 -2.919) 3.002 13.817 ( -1.072 -0.619 1.772) 2.162 14.173 ( -1.667 -0.962 -5.610) 5.931 14.429 ( -0.776 -0.448 2.315) 2.482 14.660 ( 2.039 1.177 11.511) 11.750 14.881 ( -8.496 -4.905 3.834) 10.533 15.371 ( -6.604 -3.813 -14.479) 16.364 15.966 ( 7.500 4.330 5.127) 10.065 16.549 ( -2.250 -1.299 -0.833) 2.728 16.671 ( -0.354 -0.205 1.754) 1.801 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -18.499 -10.681 0.937) 21.382 1.181 ( -20.182 -11.652 -1.093) 23.330 2.067 ( -29.394 -16.971 0.084) 33.942 2.169 ( 11.914 6.878 2.619) 14.004 2.253 ( 3.151 1.819 3.355) 4.949 2.472 ( 0.150 0.087 8.221) 8.223 2.537 ( -3.963 -2.288 -0.602) 4.615 2.568 ( 1.823 1.052 6.085) 6.439 2.606 ( -4.717 -2.724 -4.681) 7.182 2.679 ( -4.275 -2.468 -1.940) 5.304 2.887 ( 2.189 1.264 -3.926) 4.669 2.960 ( 5.359 3.094 -2.890) 6.829 3.000 ( 12.139 7.008 -0.813) 14.040 3.138 ( -4.029 -2.326 1.198) 4.804 3.199 ( -1.336 -0.771 -2.052) 2.567 3.262 ( 7.475 4.316 0.748) 8.664 3.422 ( 0.018 0.010 -1.213) 1.214 3.616 ( -1.931 -1.115 1.781) 2.854 3.750 ( 4.501 2.599 7.562) 9.176 4.055 ( 0.334 0.193 2.628) 2.656 4.153 ( -4.795 -2.768 -6.835) 8.796 4.283 ( -0.030 -0.017 0.460) 0.461 4.473 ( -3.351 -1.935 -2.068) 4.388 4.543 ( -6.759 -3.903 -2.791) 8.289 4.691 ( 13.031 7.524 0.584) 15.059 4.751 ( 2.278 1.315 -1.226) 2.902 4.774 ( 1.824 1.053 -0.308) 2.129 4.833 ( 6.310 3.643 -1.491) 7.437 4.906 ( 0.630 0.364 0.706) 1.014 5.064 ( 9.120 5.265 -1.358) 10.618 5.116 ( 6.456 3.727 0.995) 7.520 5.318 ( 4.664 2.693 3.044) 6.187 5.621 ( -1.735 -1.002 -3.593) 4.114 5.748 ( -5.525 -3.190 1.250) 6.501 6.228 ( -16.406 -9.472 0.068) 18.944 6.653 ( 8.206 4.738 3.468) 10.090 7.031 ( 1.120 0.647 -1.484) 1.968 7.181 ( -0.887 -0.512 1.368) 1.709 7.310 ( -0.125 -0.072 -0.361) 0.389 7.392 ( -0.687 -0.397 0.140) 0.805 7.688 ( 0.681 0.393 -3.007) 3.108 7.832 ( -2.717 -1.569 2.533) 4.032 7.929 ( -7.027 -4.057 -4.317) 9.190 8.467 ( 15.412 8.898 -1.803) 17.888 8.535 ( 10.391 5.999 5.128) 13.048 8.964 ( -1.657 -0.956 10.234) 10.411 9.169 ( -0.250 -0.144 -11.393) 11.396 9.241 ( -4.330 -2.500 -6.726) 8.381 9.522 ( 4.044 2.335 2.356) 5.230 9.696 ( -0.623 -0.360 4.245) 4.306 9.881 ( -5.141 -2.968 -3.328) 6.805 10.368 ( 1.761 1.017 0.244) 2.048 10.653 ( -8.795 -5.078 1.748) 10.305 11.083 ( 6.178 3.567 3.997) 8.177 13.327 ( 6.229 3.596 1.074) 7.272 13.460 ( 5.223 3.015 -0.724) 6.074 13.731 ( -0.095 -0.055 -5.451) 5.452 13.823 ( -1.277 -0.737 2.302) 2.734 14.084 ( -3.725 -2.150 -0.031) 4.301 14.436 ( 0.073 0.042 0.538) 0.545 14.769 ( -6.064 -3.501 0.193) 7.004 14.820 ( 0.398 0.230 11.461) 11.470 15.084 ( -6.595 -3.808 -12.907) 14.986 16.127 ( 6.670 3.851 -0.079) 7.703 16.504 ( -2.232 -1.289 0.405) 2.609 16.669 ( -1.532 -0.885 0.737) 1.917 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -19.916 -11.499 6.091) 23.790 0.863 ( -18.128 -10.466 15.522) 26.059 1.503 ( -34.558 -19.952 10.962) 41.383 2.310 ( 1.945 1.123 -0.132) 2.249 2.375 ( 9.848 5.686 -1.919) 11.532 2.438 ( -4.364 -2.519 -0.872) 5.114 2.465 ( -4.740 -2.737 -1.552) 5.689 2.535 ( -0.006 -0.003 1.341) 1.341 2.706 ( 2.995 1.729 7.309) 8.086 2.708 ( 2.189 1.264 3.685) 4.469 2.832 ( -0.176 -0.102 -7.924) 7.926 2.965 ( 0.424 0.245 -6.871) 6.889 3.076 ( -3.492 -2.016 0.410) 4.054 3.188 ( 8.803 5.082 -2.289) 10.419 3.220 ( 2.878 1.662 3.707) 4.978 3.403 ( 6.168 3.561 0.772) 7.163 3.418 ( 1.539 0.888 -0.036) 1.777 3.585 ( -2.903 -1.676 2.758) 4.341 3.820 ( -1.097 -0.634 1.457) 1.931 3.995 ( -3.916 -2.261 -5.339) 6.996 4.070 ( 0.902 0.521 -5.709) 5.803 4.249 ( -3.721 -2.148 2.328) 4.887 4.362 ( -6.114 -3.530 -1.919) 7.316 4.467 ( -0.077 -0.044 0.165) 0.187 4.777 ( 3.371 1.946 -3.475) 5.218 4.806 ( 1.999 1.154 -0.622) 2.391 4.811 ( 3.559 2.055 -2.689) 4.912 4.923 ( 0.645 0.373 0.014) 0.745 5.007 ( 10.259 5.923 -3.524) 12.360 5.168 ( 3.660 2.113 -6.547) 7.793 5.255 ( 7.559 4.364 3.699) 9.480 5.434 ( 0.892 0.515 5.834) 5.925 5.537 ( 0.196 0.113 -6.983) 6.987 5.653 ( -3.010 -1.738 -2.623) 4.354 5.957 ( -12.877 -7.434 1.033) 14.905 6.831 ( 7.720 4.457 1.483) 9.037 7.070 ( 1.332 0.769 3.866) 4.160 7.190 ( -2.770 -1.599 5.711) 6.546 7.329 ( 0.190 0.110 3.250) 3.258 7.416 ( 0.713 0.412 5.251) 5.315 7.618 ( -0.099 -0.057 -8.004) 8.005 7.774 ( -3.126 -1.805 -2.840) 4.593 7.808 ( -2.499 -1.443 -2.201) 3.629 8.653 ( -1.671 -0.965 -10.538) 10.713 8.721 ( 14.113 8.148 -2.087) 16.430 8.980 ( 1.595 0.921 -2.995) 3.516 9.119 ( -1.680 -0.970 -4.203) 4.629 9.176 ( 3.590 2.073 11.628) 12.345 9.642 ( 4.063 2.346 5.514) 7.240 9.677 ( -5.388 -3.111 -0.719) 6.263 9.803 ( -2.369 -1.368 4.489) 5.257 10.382 ( 1.805 1.042 -3.969) 4.483 10.511 ( -7.767 -4.484 0.502) 8.982 11.114 ( -1.359 -0.785 -9.267) 9.399 13.510 ( 8.288 4.785 6.592) 11.621 13.540 ( 3.490 2.015 -0.541) 4.066 13.654 ( -0.418 -0.241 -6.732) 6.749 13.820 ( -1.660 -0.959 2.175) 2.900 14.089 ( -1.431 -0.826 12.288) 12.399 14.431 ( 0.947 0.547 -4.620) 4.748 14.678 ( -3.787 -2.186 -1.094) 4.507 14.867 ( -2.785 -1.608 -5.705) 6.549 14.937 ( -1.788 -1.033 11.226) 11.415 16.195 ( 4.735 2.734 -6.923) 8.821 16.483 ( -1.707 -0.986 2.259) 2.998 16.637 ( -2.326 -1.343 0.228) 2.695 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.000 2.356 20.059) 20.196 1.457 ( 0.000 6.738 20.164) 21.260 2.124 ( -0.000 0.046 -8.273) 8.273 2.158 ( 0.000 -3.815 1.530) 4.110 2.249 ( -0.000 -0.928 -2.458) 2.628 2.341 ( -0.000 1.266 -1.104) 1.680 2.478 ( -0.000 -0.397 -4.447) 4.465 2.571 ( -0.000 3.822 -5.524) 6.717 2.649 ( 0.000 4.943 11.775) 12.771 2.680 ( 0.000 3.514 11.702) 12.219 2.698 ( -0.000 2.966 -3.672) 4.720 2.834 ( 0.000 0.279 7.924) 7.929 3.089 ( -0.000 -7.686 -9.145) 11.946 3.228 ( -0.000 3.496 -3.448) 4.910 3.253 ( 0.000 -5.955 1.564) 6.157 3.336 ( -0.000 5.316 -4.955) 7.267 3.393 ( -0.000 -4.948 -1.631) 5.210 3.530 ( 0.000 2.722 0.259) 2.734 3.886 ( 0.000 -0.560 2.106) 2.179 3.940 ( 0.000 2.526 1.924) 3.175 4.103 ( -0.000 2.218 -3.916) 4.501 4.171 ( 0.000 -7.071 10.155) 12.374 4.359 ( 0.000 -0.573 1.552) 1.655 4.427 ( -0.000 2.987 -4.592) 5.478 4.484 ( 0.000 4.655 1.128) 4.790 4.690 ( -0.000 -2.320 -3.813) 4.464 4.725 ( -0.000 1.502 -1.531) 2.145 4.836 ( -0.000 -2.688 -1.110) 2.908 4.904 ( -0.000 2.733 -8.654) 9.075 4.924 ( 0.000 2.146 -0.239) 2.159 5.079 ( -0.000 -2.442 -10.156) 10.446 5.163 ( -0.000 3.639 -8.862) 9.580 5.701 ( 0.000 -5.523 6.211) 8.311 5.864 ( 0.000 4.966 7.080) 8.648 6.244 ( 0.000 -4.046 12.428) 13.070 7.028 ( 0.000 -7.405 1.648) 7.586 7.150 ( -0.000 -3.407 -7.962) 8.660 7.246 ( -0.000 4.872 -6.376) 8.024 7.446 ( -0.000 -0.202 -1.366) 1.381 7.476 ( -0.000 -2.736 -8.065) 8.516 7.552 ( 0.000 -4.040 8.385) 9.307 7.692 ( 0.000 4.398 7.879) 9.023 7.727 ( 0.000 -2.109 0.726) 2.230 7.959 ( 0.000 16.169 1.325) 16.223 8.690 ( -0.000 -8.176 -7.092) 10.823 8.909 ( -0.000 1.420 -6.851) 6.997 9.184 ( 0.000 -2.309 3.132) 3.891 9.394 ( 0.000 -0.427 0.216) 0.478 9.446 ( -0.000 2.384 -2.007) 3.116 9.860 ( -0.000 -3.341 -12.218) 12.667 10.143 ( 0.000 -0.832 5.453) 5.516 10.193 ( 0.000 1.005 6.073) 6.155 10.453 ( 0.000 6.677 5.422) 8.602 10.928 ( 0.000 0.499 3.783) 3.816 13.241 ( -0.000 -0.936 -7.887) 7.942 13.307 ( -0.000 3.398 -6.767) 7.572 13.834 ( -0.000 -3.512 -3.779) 5.159 13.867 ( -0.000 -0.762 -0.882) 1.166 14.258 ( -0.000 1.654 -7.085) 7.275 14.398 ( 0.000 -0.430 8.167) 8.178 14.453 ( 0.000 3.205 9.787) 10.298 15.199 ( 0.000 -12.161 5.666) 13.417 15.563 ( 0.000 8.997 9.137) 12.823 15.733 ( -0.000 -3.339 -14.365) 14.748 16.624 ( 0.000 -0.795 0.358) 0.872 16.633 ( 0.000 0.885 3.177) 3.298 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 4.454 2.615 14.294) 15.199 1.720 ( -0.413 1.914 10.976) 11.149 1.989 ( -6.232 -0.794 3.762) 7.323 2.048 ( -15.841 -1.916 -2.752) 16.192 2.205 ( 4.728 -3.003 0.608) 5.634 2.413 ( 3.008 5.667 2.134) 6.761 2.492 ( 7.246 0.851 -2.509) 7.715 2.551 ( 2.732 1.695 -5.670) 6.518 2.681 ( 2.981 -1.064 -0.764) 3.256 2.730 ( 6.625 1.806 -0.912) 6.927 2.817 ( -2.804 -2.973 2.444) 4.762 2.899 ( -1.136 -4.548 -9.117) 10.252 3.117 ( 3.063 4.502 13.455) 14.515 3.189 ( -2.053 -2.060 4.621) 5.460 3.220 ( -1.764 0.971 0.024) 2.014 3.263 ( -0.580 6.000 -2.434) 6.501 3.429 ( 3.797 -0.045 -2.934) 4.799 3.546 ( -3.543 -1.775 2.618) 4.750 3.699 ( -18.021 -1.036 0.719) 18.065 4.075 ( 7.259 3.633 0.452) 8.130 4.132 ( 5.301 3.906 -1.407) 6.733 4.195 ( -4.036 -4.983 6.982) 9.480 4.342 ( -0.507 1.179 -6.082) 6.216 4.461 ( 8.805 -0.083 -0.423) 8.815 4.548 ( 1.854 2.834 0.672) 3.453 4.662 ( 2.238 -1.788 -0.209) 2.872 4.740 ( 0.709 1.918 0.639) 2.142 4.823 ( 1.263 -0.632 -4.587) 4.799 4.829 ( 1.622 0.333 -4.349) 4.654 4.929 ( -0.815 0.917 -0.867) 1.502 4.941 ( -1.253 -1.440 -7.311) 7.556 5.124 ( 2.366 4.612 -5.542) 7.588 5.711 ( -0.774 -4.249 2.783) 5.138 5.946 ( -4.015 4.056 4.781) 7.445 6.353 ( 1.974 -4.527 10.327) 11.447 6.907 ( -8.180 -10.032 0.087) 12.945 7.042 ( 0.933 -4.617 -5.790) 7.465 7.213 ( -1.001 4.959 -4.098) 6.510 7.370 ( -1.039 -1.009 -5.065) 5.268 7.426 ( -0.157 -0.381 -1.397) 1.456 7.615 ( 0.842 -2.249 5.304) 5.822 7.789 ( 8.056 -1.637 1.440) 8.345 7.818 ( 2.021 2.960 5.259) 6.364 8.146 ( 2.362 17.466 4.578) 18.210 8.462 ( -10.603 -5.225 -6.598) 13.538 8.897 ( 6.154 0.474 -5.932) 8.561 9.193 ( -0.169 -0.880 1.222) 1.516 9.382 ( 0.768 -4.188 -1.155) 4.412 9.454 ( 1.879 -1.683 -1.371) 2.871 9.696 ( -2.083 1.035 -7.891) 8.227 10.138 ( -4.579 -1.372 0.808) 4.848 10.272 ( 2.158 -0.281 3.484) 4.108 10.632 ( 5.672 7.677 7.493) 12.135 10.948 ( -3.666 0.151 3.294) 4.931 13.170 ( 1.628 -0.301 -4.759) 5.039 13.287 ( 1.964 3.931 -3.742) 5.771 13.763 ( 1.343 -3.824 -4.153) 5.803 13.841 ( -0.612 1.258 -2.603) 2.955 14.200 ( -0.365 1.340 -4.490) 4.700 14.475 ( -1.848 -1.489 7.320) 7.695 14.620 ( 1.011 2.805 12.802) 13.144 15.105 ( -6.094 -10.429 2.972) 12.439 15.505 ( -2.725 -4.068 -15.439) 16.197 15.765 ( 5.588 7.690 5.044) 10.761 16.606 ( -1.380 -1.509 -0.041) 2.045 16.673 ( 0.104 0.947 2.031) 2.244 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -15.426 -6.102 2.551) 16.784 1.745 ( -20.089 -3.703 -1.041) 20.454 1.889 ( 7.444 3.422 8.238) 11.619 2.157 ( 4.114 3.902 11.726) 13.025 2.270 ( 4.310 -4.728 4.694) 7.935 2.494 ( -0.470 0.993 -0.095) 1.103 2.535 ( 3.410 2.433 -1.860) 4.584 2.625 ( 5.630 -0.450 0.782) 5.702 2.675 ( 2.328 -2.421 -2.106) 3.965 2.705 ( 2.235 -3.218 -5.353) 6.634 2.855 ( 5.250 1.968 0.459) 5.625 2.867 ( 3.589 2.944 -0.762) 4.704 3.050 ( -5.404 -2.110 0.960) 5.880 3.132 ( -16.289 -7.581 -1.069) 17.999 3.171 ( -0.463 -3.293 -3.208) 4.620 3.302 ( -8.625 0.232 -0.994) 8.685 3.448 ( -0.030 4.569 -4.531) 6.435 3.570 ( 5.898 11.648 12.916) 18.366 3.647 ( -1.465 0.102 4.200) 4.449 4.108 ( -2.931 -5.399 -2.014) 6.465 4.208 ( 3.369 1.497 0.224) 3.693 4.244 ( 1.943 2.774 -2.156) 4.015 4.305 ( 9.360 2.303 -1.061) 9.698 4.515 ( 0.915 1.700 -4.125) 4.555 4.642 ( 5.689 1.967 1.254) 6.148 4.674 ( -0.274 -0.337 -2.926) 2.958 4.757 ( -0.900 -0.500 -0.655) 1.220 4.776 ( 0.771 -0.006 -0.614) 0.986 4.833 ( 5.697 0.043 -2.008) 6.041 4.902 ( 1.908 0.979 -0.523) 2.207 4.925 ( 2.951 0.582 -1.116) 3.209 5.183 ( 4.344 4.480 1.500) 6.418 5.669 ( -1.599 -2.628 -2.611) 4.035 5.927 ( -6.719 1.735 0.683) 6.973 6.472 ( 4.818 -2.486 6.336) 8.339 6.671 ( -13.649 -9.897 -0.419) 16.865 6.982 ( 1.909 -3.964 -1.135) 4.544 7.212 ( -1.351 3.990 0.789) 4.285 7.319 ( -0.512 -0.223 -0.981) 1.129 7.409 ( -0.458 -0.424 0.127) 0.637 7.648 ( 1.572 -1.342 -0.729) 2.192 7.879 ( -0.043 2.126 1.188) 2.436 7.962 ( 14.531 -2.956 1.721) 14.928 8.194 ( -10.779 -2.943 -5.597) 12.497 8.402 ( 2.905 18.386 5.937) 19.538 8.937 ( 5.102 1.577 -1.597) 5.573 9.171 ( -0.546 0.432 -5.436) 5.480 9.298 ( 1.402 -9.095 -6.550) 11.296 9.440 ( 0.080 -2.473 3.591) 4.361 9.686 ( 0.795 3.460 2.052) 4.100 10.035 ( -6.262 -1.955 -2.423) 6.993 10.320 ( 1.968 -0.530 0.480) 2.094 10.842 ( 2.435 1.010 4.593) 5.296 10.927 ( -1.934 3.906 3.217) 5.417 13.180 ( 3.976 0.538 0.059) 4.012 13.334 ( 3.521 4.135 -0.293) 5.439 13.712 ( 1.794 -2.486 -4.520) 5.462 13.818 ( 0.603 2.094 -3.223) 3.891 14.163 ( -1.816 0.635 -0.487) 1.985 14.491 ( -3.555 -2.480 4.799) 6.467 14.804 ( 0.858 0.847 12.077) 12.137 14.961 ( -6.748 -7.181 0.721) 9.880 15.247 ( -4.772 -2.851 -14.019) 15.081 15.932 ( 6.708 5.534 -0.379) 8.705 16.570 ( -2.228 -1.599 0.718) 2.835 16.694 ( -0.373 0.423 0.893) 1.056 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -18.545 -6.539 10.127) 22.119 1.429 ( -21.986 -3.740 3.397) 22.559 2.097 ( 9.641 2.412 2.172) 10.172 2.233 ( -2.544 -1.614 -2.381) 3.841 2.355 ( -9.303 -0.491 5.128) 10.634 2.444 ( 4.959 -8.734 2.213) 10.285 2.527 ( -1.931 -9.097 2.098) 9.534 2.630 ( 1.868 1.853 3.511) 4.388 2.680 ( -1.319 0.566 2.874) 3.213 2.719 ( -14.991 -5.896 -1.867) 16.216 2.874 ( 9.964 6.763 -1.656) 12.155 2.884 ( -2.700 6.517 -2.042) 7.344 2.937 ( -1.086 3.390 0.452) 3.589 3.084 ( 10.521 -2.654 -1.405) 10.941 3.115 ( 0.977 -4.821 -1.836) 5.250 3.254 ( -2.687 1.760 0.994) 3.362 3.451 ( -0.247 6.577 -2.924) 7.201 3.649 ( -1.534 -2.873 2.312) 3.994 3.802 ( 2.261 6.357 2.632) 7.242 3.971 ( 1.612 -9.485 -7.565) 12.239 4.171 ( -4.452 3.982 -2.711) 6.559 4.299 ( 1.100 0.491 3.255) 3.470 4.461 ( -0.478 1.091 -3.676) 3.864 4.545 ( 14.618 4.186 0.664) 15.220 4.573 ( -5.843 -0.495 -3.105) 6.635 4.706 ( 3.230 1.393 -1.906) 4.001 4.753 ( 1.494 0.022 -0.347) 1.534 4.794 ( 1.139 3.895 -1.197) 4.230 4.892 ( 1.533 -0.620 -0.656) 1.779 4.985 ( 8.596 0.882 -0.204) 8.643 5.022 ( 8.134 1.767 3.203) 8.919 5.333 ( 5.034 1.782 7.533) 9.233 5.570 ( -1.925 -0.319 -7.536) 7.785 5.810 ( -7.430 -0.168 -4.528) 8.703 6.381 ( -16.105 -7.781 -0.706) 17.900 6.600 ( 7.782 -0.966 2.690) 8.291 7.014 ( 2.669 -1.630 4.693) 5.640 7.254 ( -1.917 1.939 5.742) 6.357 7.327 ( -0.081 0.174 2.772) 2.779 7.416 ( -0.292 -0.240 2.626) 2.653 7.610 ( 0.956 -0.510 -7.419) 7.498 7.854 ( -2.157 -0.049 -4.120) 4.651 7.970 ( -8.909 -0.159 -3.721) 9.656 8.207 ( 18.356 -2.838 2.114) 18.694 8.642 ( 1.517 15.986 3.461) 16.427 9.006 ( 4.373 -3.796 0.862) 5.855 9.057 ( -2.755 -0.432 -7.537) 8.037 9.201 ( 1.277 2.383 -5.042) 5.721 9.510 ( 3.435 -4.242 7.855) 9.565 9.748 ( -0.294 -1.031 3.078) 3.259 9.913 ( -5.455 0.298 -0.866) 5.531 10.329 ( 1.958 -0.277 -2.956) 3.557 10.769 ( -9.425 -3.396 1.714) 10.163 11.046 ( 5.051 2.800 -1.400) 5.942 13.291 ( 6.652 0.758 5.196) 8.475 13.434 ( 4.098 4.041 2.259) 6.182 13.657 ( 0.437 0.201 -6.044) 6.063 13.813 ( 1.961 0.928 -3.087) 3.773 14.162 ( -2.827 0.337 5.976) 6.620 14.462 ( -3.482 -2.087 1.782) 4.434 14.782 ( -3.408 -6.238 -3.163) 7.780 14.914 ( -1.699 -6.016 -3.711) 7.270 15.082 ( -6.382 6.267 5.650) 10.580 16.023 ( 7.007 3.251 -6.129) 9.861 16.544 ( -2.481 -1.108 2.317) 3.571 16.689 ( -1.213 -0.446 -0.019) 1.292 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -20.814 -1.758 8.889) 22.701 1.259 ( -18.742 -3.681 16.020) 24.929 1.982 ( -24.406 -6.081 8.796) 26.645 2.234 ( 7.338 -1.411 -3.175) 8.119 2.281 ( 0.731 -3.023 -1.263) 3.356 2.404 ( 0.192 -6.452 1.224) 6.570 2.548 ( -1.688 -3.703 -3.237) 5.200 2.577 ( -2.712 1.600 4.221) 5.266 2.644 ( -2.979 -0.784 4.263) 5.260 2.733 ( 2.159 -2.764 3.488) 4.947 2.863 ( -4.102 8.334 -3.346) 9.873 2.933 ( -0.383 5.034 -3.298) 6.030 3.040 ( 5.358 0.904 -4.484) 7.045 3.085 ( 5.202 1.892 -2.244) 5.973 3.179 ( 7.540 -2.148 -0.215) 7.843 3.303 ( 3.567 -1.636 5.481) 6.741 3.459 ( -0.092 3.915 -3.358) 5.159 3.644 ( -0.424 -1.846 5.653) 5.962 3.796 ( -1.119 -4.738 -3.739) 6.139 3.857 ( 5.201 -4.940 -10.682) 12.867 4.124 ( -6.896 6.162 0.179) 9.250 4.301 ( -3.089 1.114 -0.238) 3.293 4.420 ( -5.368 -0.296 -0.604) 5.410 4.473 ( -2.402 1.080 -0.043) 2.634 4.719 ( 3.837 3.655 -4.728) 7.101 4.745 ( 4.561 2.215 -0.669) 5.114 4.785 ( 1.811 0.147 -0.427) 1.866 4.852 ( 6.857 0.978 -2.302) 7.299 4.905 ( 2.990 0.424 -0.481) 3.058 5.030 ( 5.661 -0.697 -6.715) 8.810 5.242 ( 8.388 2.275 8.789) 12.361 5.431 ( 0.469 -0.013 -7.197) 7.212 5.510 ( 0.478 0.247 5.355) 5.382 5.645 ( -4.338 -0.621 -6.089) 7.502 6.114 ( -14.668 -3.526 0.967) 15.117 6.736 ( 10.192 -1.491 0.815) 10.332 7.124 ( 2.046 0.530 8.431) 8.692 7.312 ( -3.118 -0.944 8.657) 9.250 7.374 ( 0.270 0.372 4.174) 4.199 7.455 ( 1.030 -0.571 2.344) 2.623 7.515 ( 0.422 2.677 -9.344) 9.729 7.738 ( -2.464 -1.960 -7.439) 8.078 7.849 ( -6.249 3.730 -1.723) 7.479 8.463 ( 18.036 -2.104 0.193) 18.160 8.629 ( -8.803 -0.814 -9.778) 13.182 8.978 ( 3.087 -8.105 -2.289) 8.970 9.035 ( 0.682 10.596 0.516) 10.630 9.293 ( 3.541 9.910 2.961) 10.933 9.642 ( 6.263 -4.560 8.849) 11.761 9.680 ( -3.575 -4.039 -3.388) 6.370 9.922 ( -2.915 2.453 7.472) 8.387 10.298 ( 1.519 0.186 -6.500) 6.678 10.617 ( -10.559 -3.312 0.988) 11.111 11.020 ( -0.739 -3.138 -7.168) 7.859 13.460 ( 6.421 -0.953 4.526) 7.914 13.549 ( 3.963 1.718 0.781) 4.389 13.590 ( -0.524 4.531 -4.318) 6.281 13.809 ( 2.288 -0.180 -2.719) 3.558 14.244 ( -1.267 0.131 11.592) 11.661 14.402 ( -3.322 0.037 -2.355) 4.072 14.664 ( -3.652 -4.448 -5.123) 7.705 14.770 ( 2.955 -5.187 -3.558) 6.950 15.199 ( -6.095 7.470 14.817) 17.677 16.033 ( 6.120 1.152 -10.359) 12.087 16.539 ( -2.212 -0.697 3.533) 4.226 16.657 ( -1.819 -1.098 -0.557) 2.196 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 0.000 -2.471 9.600) 9.913 1.868 ( 0.000 -0.032 8.245) 8.245 2.126 ( 0.000 4.541 6.387) 7.837 2.156 ( 0.000 -5.324 9.179) 10.612 2.236 ( -0.000 4.363 -1.550) 4.630 2.296 ( -0.000 -1.426 -0.494) 1.509 2.474 ( -0.000 -0.853 -4.715) 4.791 2.478 ( 0.000 2.807 0.470) 2.846 2.643 ( 0.000 -2.570 0.644) 2.650 2.666 ( -0.000 -3.791 -3.297) 5.024 2.764 ( -0.000 -1.690 -3.727) 4.093 2.846 ( -0.000 -1.415 -0.050) 1.416 3.114 ( -0.000 -7.242 -2.655) 7.713 3.208 ( 0.000 2.910 1.275) 3.177 3.280 ( -0.000 -2.022 -0.033) 2.023 3.330 ( -0.000 6.489 -4.977) 8.178 3.501 ( 0.000 15.146 14.065) 20.669 3.603 ( 0.000 -0.255 2.505) 2.518 3.900 ( -0.000 -1.440 0.021) 1.440 3.980 ( -0.000 2.175 -0.724) 2.293 4.137 ( 0.000 3.975 1.476) 4.240 4.208 ( -0.000 -9.407 -6.472) 11.418 4.269 ( -0.000 0.684 -1.198) 1.379 4.375 ( 0.000 1.921 -0.244) 1.936 4.559 ( -0.000 1.703 -0.336) 1.735 4.649 ( 0.000 -0.967 2.242) 2.441 4.741 ( -0.000 -1.450 -4.294) 4.532 4.767 ( 0.000 1.506 1.445) 2.088 4.774 ( -0.000 -0.065 -3.414) 3.415 4.879 ( -0.000 1.034 -3.861) 3.997 4.929 ( -0.000 0.210 -1.453) 1.469 5.116 ( 0.000 5.705 0.480) 5.725 5.694 ( -0.000 -2.993 -1.904) 3.547 6.046 ( 0.000 5.949 -0.880) 6.014 6.392 ( 0.000 -9.202 8.906) 12.806 6.862 ( -0.000 -10.343 -1.428) 10.441 6.967 ( -0.000 -4.942 -0.613) 4.979 7.235 ( 0.000 4.464 0.317) 4.475 7.331 ( -0.000 -0.216 -1.483) 1.498 7.416 ( 0.000 -0.677 0.314) 0.746 7.624 ( 0.000 -3.411 1.091) 3.582 7.734 ( 0.000 -2.117 2.618) 3.367 7.884 ( 0.000 4.909 0.031) 4.909 8.336 ( 0.000 16.823 6.673) 18.098 8.454 ( -0.000 -1.344 -5.683) 5.840 8.764 ( -0.000 2.266 -5.627) 6.066 9.187 ( -0.000 -0.011 -2.662) 2.662 9.273 ( -0.000 -11.227 -5.586) 12.540 9.444 ( 0.000 -2.657 4.178) 4.951 9.675 ( -0.000 4.645 -0.957) 4.743 10.186 ( -0.000 -0.312 -0.436) 0.536 10.250 ( -0.000 -0.873 -1.345) 1.604 10.734 ( 0.000 6.099 6.749) 9.097 11.010 ( 0.000 0.197 2.158) 2.167 13.124 ( -0.000 -0.374 -0.286) 0.471 13.284 ( 0.000 4.387 -0.238) 4.393 13.673 ( -0.000 -2.748 -4.367) 5.160 13.813 ( -0.000 2.651 -5.158) 5.800 14.186 ( -0.000 1.425 -0.363) 1.470 14.559 ( 0.000 -3.712 7.092) 8.005 14.783 ( 0.000 1.301 12.194) 12.264 15.071 ( -0.000 -11.002 -0.087) 11.002 15.318 ( -0.000 -1.689 -14.035) 14.136 15.823 ( 0.000 7.842 -0.361) 7.850 16.604 ( 0.000 -1.925 0.738) 2.062 16.697 ( 0.000 0.966 0.801) 1.255 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -5.685 -5.383 5.686) 9.676 1.902 ( -0.246 -3.166 5.335) 6.209 2.012 ( -19.784 0.543 1.030) 19.819 2.212 ( 2.175 -9.991 2.117) 10.442 2.281 ( 1.104 3.002 10.409) 10.890 2.440 ( 2.968 2.870 -2.126) 4.644 2.482 ( 6.632 1.852 0.636) 6.915 2.527 ( 10.868 -0.489 -2.496) 11.162 2.626 ( 0.171 -1.875 5.268) 5.594 2.657 ( 0.298 -3.018 0.387) 3.058 2.746 ( 2.856 -0.997 1.083) 3.213 2.875 ( 3.311 3.500 -0.092) 4.819 3.030 ( -0.073 -4.688 -3.644) 5.938 3.176 ( -7.354 0.350 -3.038) 7.965 3.231 ( -1.367 1.293 0.698) 2.007 3.385 ( 4.214 4.739 -3.175) 7.092 3.523 ( -15.438 -2.569 1.031) 15.684 3.732 ( -6.681 3.415 2.143) 7.803 3.750 ( -0.952 8.078 3.247) 8.758 3.970 ( -0.501 -10.429 -11.540) 15.562 4.143 ( 10.896 0.943 -0.183) 10.939 4.196 ( 2.193 2.103 1.281) 3.298 4.288 ( -0.647 2.165 2.814) 3.609 4.461 ( 5.790 4.298 -2.313) 7.573 4.569 ( 3.497 -0.320 -1.158) 3.698 4.661 ( 0.260 0.992 -0.999) 1.431 4.710 ( 2.577 0.089 -3.274) 4.168 4.778 ( -1.204 0.427 0.915) 1.571 4.780 ( 1.622 -0.474 1.734) 2.421 4.888 ( 1.995 2.103 2.832) 4.053 4.907 ( -0.381 0.329 -1.994) 2.056 5.219 ( 2.482 3.467 7.214) 8.380 5.617 ( -1.094 -0.785 -7.145) 7.271 6.001 ( -5.066 3.561 -6.839) 9.226 6.431 ( 3.825 -9.039 5.399) 11.202 6.731 ( -6.934 -7.779 -0.985) 10.467 6.959 ( 0.648 -3.280 5.353) 6.311 7.293 ( -0.750 3.131 5.180) 6.099 7.336 ( -0.468 0.387 2.678) 2.746 7.423 ( -0.137 -0.430 1.803) 1.859 7.584 ( 0.581 -2.286 -4.925) 5.461 7.803 ( 7.632 -2.873 3.108) 8.727 7.882 ( 0.432 2.388 -5.760) 6.250 8.289 ( -11.727 1.867 -4.215) 12.601 8.573 ( 3.870 14.142 6.127) 15.890 8.824 ( 7.562 6.752 -2.862) 10.534 9.107 ( 0.303 -9.783 -6.276) 11.627 9.139 ( 0.115 -1.408 -4.818) 5.021 9.488 ( -0.367 -3.649 7.747) 8.571 9.736 ( 0.563 2.314 4.337) 4.948 10.093 ( -7.060 0.496 -3.156) 7.749 10.259 ( 3.705 -0.164 -3.701) 5.239 10.859 ( 3.374 1.334 3.604) 5.114 11.002 ( -3.089 -0.253 0.548) 3.147 13.163 ( 2.413 0.078 4.477) 5.086 13.347 ( 1.785 3.889 3.115) 5.292 13.623 ( 1.403 -0.344 -4.026) 4.277 13.770 ( 0.717 3.628 -6.954) 7.876 14.214 ( -0.930 1.207 4.612) 4.858 14.572 ( -3.012 -5.460 5.094) 8.051 14.841 ( -0.868 -5.857 -2.871) 6.580 14.968 ( -1.694 -7.532 -1.886) 7.947 15.221 ( -2.974 6.312 1.912) 7.234 15.858 ( 3.873 4.723 -6.936) 9.242 16.600 ( -1.220 -1.362 2.237) 2.889 16.704 ( -0.112 0.263 -0.422) 0.510 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -14.141 -4.128 9.448) 17.501 1.768 ( -19.422 0.224 5.775) 20.264 1.946 ( 8.166 -6.371 -2.460) 10.645 2.121 ( 3.022 -10.700 -6.275) 12.767 2.378 ( 1.119 -6.278 4.211) 7.642 2.496 ( -4.562 -1.562 -0.863) 4.899 2.517 ( 1.612 3.498 5.770) 6.937 2.635 ( 5.403 2.709 2.629) 6.591 2.693 ( 3.567 1.569 3.665) 5.349 2.770 ( 6.747 3.353 3.059) 8.131 2.829 ( 2.683 -1.999 -0.499) 3.383 2.903 ( -2.931 -1.108 -4.143) 5.194 2.957 ( 0.940 3.826 -1.206) 4.120 3.046 ( -2.429 -2.371 -3.046) 4.561 3.177 ( -13.820 -0.012 6.652) 15.337 3.331 ( -5.703 1.129 1.846) 6.099 3.440 ( 1.565 5.235 -4.185) 6.882 3.658 ( 1.111 -7.698 -4.601) 9.036 3.710 ( 1.054 -7.846 -7.272) 10.750 3.846 ( -1.766 3.181 -4.244) 5.590 4.239 ( -0.131 4.194 1.809) 4.570 4.323 ( 7.109 0.884 -0.340) 7.171 4.369 ( 5.326 2.715 4.890) 7.723 4.485 ( -0.264 3.828 -1.942) 4.301 4.625 ( 2.015 1.603 -0.721) 2.674 4.648 ( -0.589 3.716 -1.806) 4.173 4.732 ( 1.751 0.338 -1.083) 2.086 4.782 ( 4.697 -0.766 -1.746) 5.069 4.820 ( 1.412 1.247 -0.099) 1.886 4.885 ( 1.037 0.461 -2.348) 2.608 5.042 ( 5.334 0.920 11.091) 12.342 5.380 ( 3.212 -1.011 9.162) 9.761 5.500 ( -1.084 2.351 -8.955) 9.321 5.829 ( -7.055 1.051 -10.201) 12.447 6.479 ( 6.543 -7.509 1.599) 10.087 6.534 ( -12.469 -3.490 -1.043) 12.990 7.058 ( 2.132 -0.864 10.218) 10.474 7.367 ( -0.772 0.487 4.785) 4.872 7.383 ( -1.320 0.856 6.840) 7.019 7.446 ( 0.076 -0.528 2.376) 2.435 7.496 ( 0.888 0.722 -8.828) 8.902 7.787 ( -0.650 -0.330 -9.950) 9.976 7.977 ( 13.403 -3.168 3.780) 14.282 8.111 ( -10.907 4.810 -2.757) 12.236 8.773 ( 2.618 6.153 2.669) 7.200 8.870 ( -0.446 -4.297 -4.132) 5.978 9.063 ( 2.029 6.078 -0.622) 6.438 9.107 ( 6.343 3.814 -3.588) 8.225 9.553 ( 0.239 -4.809 9.039) 10.242 9.764 ( -2.579 -2.935 0.098) 3.909 10.010 ( -3.936 3.505 2.458) 5.815 10.244 ( 2.567 0.122 -6.052) 6.575 10.876 ( -5.204 -3.096 1.731) 6.298 10.965 ( 1.782 -2.193 -3.137) 4.222 13.290 ( 4.788 0.145 7.830) 9.179 13.454 ( 2.779 1.971 4.451) 5.605 13.599 ( 0.335 3.937 -4.717) 6.154 13.734 ( 2.412 3.098 -7.071) 8.088 14.290 ( -1.407 0.807 9.556) 9.693 14.524 ( -4.334 -5.142 2.839) 7.300 14.693 ( -0.327 -6.625 -7.072) 9.696 14.818 ( -4.216 -3.897 -8.641) 10.374 15.348 ( -3.939 7.920 13.872) 16.453 15.845 ( 6.517 1.773 -11.504) 13.340 16.601 ( -1.963 -0.834 3.095) 3.759 16.688 ( -0.431 -0.808 -1.406) 1.677 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -18.407 2.450 9.206) 20.726 1.660 ( -15.564 -0.487 12.595) 20.028 1.925 ( 7.214 -9.163 -8.825) 14.625 2.039 ( 9.359 -9.844 -7.864) 15.695 2.366 ( -6.015 -0.728 -0.915) 6.128 2.392 ( -0.173 -5.935 3.508) 6.896 2.599 ( -13.303 -0.728 -0.285) 13.326 2.659 ( 1.329 0.763 6.425) 6.606 2.750 ( 1.334 1.870 3.531) 4.212 2.791 ( -0.131 1.358 2.514) 2.860 2.895 ( 5.452 4.078 -1.488) 6.969 2.903 ( 1.251 -0.269 -2.613) 2.910 2.981 ( -1.447 4.365 -3.715) 5.912 3.027 ( 1.965 -0.768 0.702) 2.223 3.105 ( -5.186 2.939 5.015) 7.790 3.350 ( 2.251 -2.672 3.244) 4.768 3.404 ( -0.520 0.228 -5.696) 5.724 3.542 ( 7.688 -10.985 -8.773) 16.023 3.700 ( 1.196 -2.514 7.487) 7.988 3.752 ( -2.844 0.199 -7.929) 8.426 4.278 ( -5.316 5.712 1.730) 7.993 4.344 ( -0.132 1.940 -0.144) 1.950 4.458 ( -2.776 2.335 -1.160) 3.808 4.562 ( 7.964 0.767 -0.178) 8.002 4.597 ( -4.239 4.827 -0.018) 6.424 4.714 ( 4.520 0.275 0.425) 4.548 4.741 ( 0.421 1.975 -1.233) 2.366 4.805 ( 4.752 -1.105 -2.438) 5.454 4.848 ( 1.559 1.135 0.785) 2.082 4.893 ( 3.124 0.393 -3.233) 4.513 5.271 ( 6.386 0.839 11.229) 12.945 5.340 ( -1.455 3.044 -10.917) 11.427 5.570 ( 1.403 -2.616 8.124) 8.649 5.617 ( -4.287 -0.472 -7.928) 9.025 6.323 ( -14.797 1.732 0.846) 14.922 6.551 ( 11.136 -7.664 -0.411) 13.525 7.220 ( 1.913 1.147 11.206) 11.426 7.339 ( 0.490 0.696 -9.121) 9.161 7.434 ( -0.286 0.436 2.788) 2.837 7.450 ( -0.031 0.582 1.644) 1.744 7.511 ( -1.590 0.362 6.001) 6.219 7.639 ( -0.731 -2.408 -9.855) 10.171 7.993 ( -9.189 9.061 -1.129) 12.954 8.207 ( 16.521 -3.177 1.070) 16.858 8.679 ( -12.599 -1.469 -5.596) 13.864 8.812 ( 5.371 -12.223 0.676) 13.368 9.168 ( -0.561 15.392 1.296) 15.457 9.287 ( 10.414 9.125 -0.372) 13.851 9.630 ( 2.800 -5.746 7.553) 9.895 9.651 ( -3.729 -2.866 -5.043) 6.896 10.070 ( -2.021 2.689 7.785) 8.481 10.196 ( 1.946 0.001 -7.220) 7.477 10.760 ( -10.443 -2.540 2.305) 10.992 10.905 ( 1.681 -7.176 -4.516) 8.644 13.446 ( 3.672 -0.150 5.605) 6.702 13.485 ( 0.245 1.271 -5.789) 5.932 13.634 ( 1.219 5.270 3.882) 6.658 13.720 ( 3.705 1.741 -5.088) 6.530 14.389 ( -2.009 -0.935 8.858) 9.131 14.442 ( -3.933 -1.480 -1.096) 4.343 14.610 ( -4.945 -1.905 -7.882) 9.498 14.647 ( 4.948 -5.408 0.406) 7.341 15.518 ( -5.400 7.622 14.888) 17.576 15.804 ( 7.746 -0.078 -13.026) 15.156 16.605 ( -1.952 -0.827 3.323) 3.942 16.649 ( -0.691 -1.568 -2.022) 2.650 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -0.000 -10.330 -3.184) 10.810 1.982 ( 0.000 -7.389 4.786) 8.804 2.085 ( -0.000 -10.080 -3.460) 10.658 2.291 ( -0.000 -0.336 -0.913) 0.973 2.304 ( 0.000 4.329 0.772) 4.397 2.362 ( 0.000 -8.022 7.796) 11.187 2.488 ( 0.000 0.493 5.309) 5.331 2.510 ( 0.000 10.158 6.028) 11.812 2.638 ( 0.000 -1.239 2.551) 2.836 2.686 ( 0.000 -1.214 5.157) 5.298 2.789 ( 0.000 0.104 3.816) 3.818 2.838 ( -0.000 1.431 -0.512) 1.520 2.975 ( -0.000 1.051 -3.067) 3.242 3.193 ( -0.000 0.624 -3.802) 3.853 3.266 ( -0.000 -1.146 -0.929) 1.475 3.334 ( -0.000 5.932 -2.876) 6.592 3.616 ( -0.000 -13.864 -17.091) 22.007 3.625 ( 0.000 -1.347 1.657) 2.135 3.871 ( -0.000 7.279 -2.453) 7.681 3.891 ( -0.000 -3.013 -2.095) 3.670 4.014 ( 0.000 1.867 0.366) 1.902 4.214 ( 0.000 -0.020 2.339) 2.339 4.387 ( 0.000 5.607 6.876) 8.872 4.416 ( 0.000 1.369 0.957) 1.670 4.531 ( -0.000 0.624 -2.855) 2.922 4.638 ( 0.000 -1.361 1.002) 1.690 4.704 ( -0.000 5.302 -2.012) 5.671 4.789 ( 0.000 3.160 -0.148) 3.163 4.796 ( 0.000 -0.415 0.641) 0.764 4.890 ( -0.000 1.309 -2.264) 2.615 4.964 ( 0.000 1.107 10.537) 10.595 5.327 ( 0.000 0.278 10.862) 10.866 5.522 ( -0.000 1.705 -10.689) 10.824 5.945 ( -0.000 3.578 -13.059) 13.540 6.373 ( 0.000 -12.855 4.492) 13.617 6.727 ( -0.000 -2.700 -0.877) 2.839 7.031 ( 0.000 -1.545 10.634) 10.746 7.379 ( 0.000 1.466 4.613) 4.840 7.410 ( 0.000 0.802 8.653) 8.691 7.441 ( 0.000 -0.021 1.095) 1.095 7.485 ( -0.000 -1.796 -8.358) 8.549 7.765 ( 0.000 -3.719 3.948) 5.423 7.789 ( -0.000 1.253 -11.364) 11.432 8.387 ( -0.000 5.707 -3.371) 6.628 8.605 ( 0.000 2.165 0.717) 2.280 8.883 ( 0.000 13.816 1.875) 13.943 8.961 ( -0.000 -6.759 -2.206) 7.110 9.089 ( -0.000 0.261 -4.149) 4.157 9.560 ( 0.000 -3.934 8.776) 9.617 9.804 ( 0.000 -0.309 5.264) 5.274 10.127 ( -0.000 1.024 -4.959) 5.064 10.158 ( -0.000 2.481 -5.161) 5.726 10.853 ( 0.000 -4.087 1.169) 4.251 11.017 ( -0.000 -1.378 -0.373) 1.428 13.222 ( 0.000 0.293 7.995) 8.000 13.413 ( 0.000 1.968 5.479) 5.822 13.586 ( -0.000 3.650 -2.516) 4.433 13.702 ( -0.000 4.912 -9.242) 10.466 14.310 ( 0.000 0.776 8.878) 8.912 14.584 ( 0.000 -8.558 3.111) 9.106 14.707 ( -0.000 -6.035 -10.805) 12.376 14.901 ( -0.000 -3.909 -3.066) 4.968 15.392 ( 0.000 8.234 10.399) 13.264 15.746 ( -0.000 2.376 -11.473) 11.716 16.630 ( 0.000 -0.863 2.834) 2.963 16.690 ( -0.000 -0.558 -1.832) 1.915 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 7.240 -13.227 -7.040) 16.641 1.841 ( 2.863 -16.225 -8.998) 18.773 2.011 ( -10.900 -1.657 5.857) 12.484 2.110 ( -12.624 2.127 3.638) 13.309 2.372 ( 0.750 -6.263 3.917) 7.425 2.479 ( 0.794 -1.187 1.008) 1.748 2.583 ( 5.726 2.750 0.965) 6.425 2.597 ( 1.113 -2.792 4.089) 5.075 2.718 ( 3.502 0.362 2.988) 4.618 2.744 ( 1.667 7.729 3.990) 8.857 2.854 ( 0.631 0.189 4.526) 4.574 2.869 ( 3.058 0.489 -1.662) 3.515 2.948 ( -3.541 2.812 -2.085) 4.979 3.102 ( -6.352 2.409 -4.265) 8.021 3.177 ( 5.721 -12.862 -9.903) 17.212 3.357 ( 0.012 1.180 -1.293) 1.751 3.410 ( 2.891 -1.094 -5.914) 6.673 3.589 ( -9.630 0.630 6.775) 11.791 3.758 ( -8.296 -2.398 2.252) 8.924 3.820 ( -2.213 2.278 -7.431) 8.081 4.162 ( 12.006 0.404 -0.559) 12.026 4.261 ( 2.775 -0.659 3.627) 4.614 4.453 ( -0.386 1.720 0.920) 1.988 4.513 ( 5.155 -1.434 0.534) 5.378 4.521 ( -0.168 6.628 1.141) 6.728 4.676 ( 3.047 0.082 1.807) 3.543 4.716 ( -1.620 4.533 -0.718) 4.867 4.791 ( -1.453 2.151 0.761) 2.705 4.832 ( -0.153 3.768 1.076) 3.921 4.875 ( -0.951 1.987 -1.106) 2.465 5.137 ( 2.814 0.547 13.428) 13.730 5.393 ( -1.913 3.171 -9.602) 10.291 5.474 ( 2.915 -2.258 9.256) 9.963 5.777 ( -3.979 2.395 -13.737) 14.501 6.333 ( 4.042 -12.915 1.477) 13.613 6.663 ( -7.479 2.480 -0.991) 7.941 7.174 ( 0.952 0.021 13.029) 13.064 7.352 ( -0.991 0.115 -10.384) 10.432 7.436 ( 0.100 1.271 2.140) 2.491 7.447 ( 0.016 0.144 -0.412) 0.436 7.523 ( 0.167 -1.571 9.343) 9.476 7.654 ( -0.002 0.242 -11.294) 11.296 7.840 ( 8.194 -3.875 3.912) 9.873 8.302 ( -11.792 8.877 -2.183) 14.920 8.660 ( 5.928 -7.890 0.511) 9.882 8.932 ( 1.610 -0.948 1.535) 2.417 8.985 ( 0.539 6.765 -2.621) 7.275 9.126 ( 3.856 11.237 0.945) 11.918 9.622 ( -0.748 -4.457 7.863) 9.069 9.788 ( -5.101 -1.244 -2.633) 5.874 10.087 ( 1.922 1.435 -1.582) 2.873 10.146 ( 0.057 2.184 -2.324) 3.190 10.820 ( 2.612 -8.581 -1.295) 9.062 10.974 ( -3.950 -1.926 0.269) 4.403 13.347 ( 2.217 0.328 9.652) 9.909 13.476 ( 0.383 0.200 1.637) 1.693 13.622 ( -0.078 6.985 -0.176) 6.987 13.646 ( 1.700 5.527 -6.845) 8.960 14.416 ( -0.268 -1.754 8.305) 8.492 14.523 ( -1.531 -4.870 -6.220) 8.047 14.558 ( 1.274 -7.273 0.486) 7.400 14.800 ( -6.374 -0.092 -4.783) 7.970 15.541 ( 5.453 2.557 -2.980) 6.720 15.679 ( -1.433 5.165 1.274) 5.510 16.647 ( -0.923 -1.020 2.309) 2.688 16.654 ( 0.103 -1.533 -2.818) 3.210 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -0.000 -17.109 -8.969) 19.318 1.542 ( -0.000 -18.665 -13.349) 22.947 2.120 ( 0.000 -4.993 1.864) 5.329 2.226 ( -0.000 2.516 -0.674) 2.605 2.333 ( -0.000 -4.189 -0.870) 4.279 2.546 ( -0.000 -3.714 0.553) 3.755 2.554 ( -0.000 -0.708 0.039) 0.709 2.604 ( 0.000 -2.700 10.003) 10.361 2.663 ( -0.000 -10.171 -6.549) 12.097 2.791 ( -0.000 -1.981 -3.681) 4.180 2.827 ( -0.000 3.044 -4.594) 5.511 2.845 ( -0.000 -7.449 -2.144) 7.752 2.914 ( 0.000 9.618 5.099) 10.886 3.041 ( 0.000 2.825 4.257) 5.109 3.182 ( -0.000 6.386 -1.278) 6.513 3.352 ( -0.000 2.784 -2.112) 3.494 3.381 ( 0.000 2.848 0.135) 2.851 3.715 ( 0.000 0.087 7.612) 7.613 3.738 ( -0.000 0.047 -7.338) 7.338 3.926 ( 0.000 -1.886 4.111) 4.523 4.026 ( -0.000 -0.705 -0.408) 0.814 4.269 ( 0.000 -2.618 3.927) 4.719 4.428 ( 0.000 -4.442 1.627) 4.731 4.476 ( -0.000 1.670 -2.703) 3.177 4.616 ( 0.000 3.422 4.794) 5.890 4.696 ( 0.000 5.209 0.648) 5.249 4.781 ( 0.000 6.014 2.605) 6.554 4.789 ( -0.000 -0.405 -0.265) 0.483 4.892 ( 0.000 1.978 0.097) 1.981 4.939 ( 0.000 6.933 4.982) 8.538 5.278 ( 0.000 1.781 10.379) 10.530 5.320 ( -0.000 5.503 -8.371) 10.018 5.539 ( 0.000 -5.447 8.566) 10.151 5.668 ( -0.000 3.091 -11.874) 12.270 6.207 ( -0.000 -14.957 0.643) 14.971 6.739 ( -0.000 6.532 -1.394) 6.679 7.228 ( -0.000 0.506 -9.455) 9.469 7.334 ( 0.000 1.036 11.567) 11.614 7.428 ( -0.000 0.090 -2.198) 2.200 7.434 ( -0.000 -0.762 -7.086) 7.127 7.495 ( -0.000 -0.480 -4.003) 4.032 7.663 ( 0.000 -0.908 8.291) 8.340 7.795 ( 0.000 -4.023 3.658) 5.437 8.474 ( 0.000 12.015 -0.932) 12.051 8.568 ( 0.000 -6.917 3.278) 7.654 8.889 ( 0.000 1.401 1.822) 2.299 9.054 ( 0.000 -0.302 1.564) 1.593 9.181 ( 0.000 12.291 -1.042) 12.335 9.677 ( 0.000 -4.848 6.262) 7.919 9.779 ( -0.000 1.868 -7.728) 7.950 9.987 ( -0.000 0.406 -7.873) 7.883 10.211 ( 0.000 1.128 6.537) 6.634 10.704 ( -0.000 -11.239 -1.454) 11.332 11.000 ( 0.000 -1.923 2.485) 3.143 13.453 ( 0.000 0.265 10.024) 10.028 13.494 ( 0.000 1.580 0.130) 1.586 13.566 ( -0.000 7.295 -9.566) 12.031 13.734 ( 0.000 6.078 5.370) 8.111 14.380 ( -0.000 -1.776 -11.203) 11.343 14.414 ( -0.000 -6.675 0.590) 6.701 14.610 ( 0.000 -5.516 11.946) 13.158 14.824 ( -0.000 2.093 -2.563) 3.310 15.325 ( -0.000 -1.771 -16.482) 16.577 15.866 ( 0.000 7.064 11.564) 13.551 16.598 ( -0.000 -2.176 -3.768) 4.351 16.664 ( 0.000 -1.597 1.172) 1.981 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.000 -0.000 19.907) 19.907 1.628 ( 0.000 -0.000 19.907) 19.907 2.055 ( -0.000 0.000 -3.356) 3.356 2.170 ( -0.000 0.000 -2.323) 2.323 2.309 ( 0.000 -0.000 1.673) 1.673 2.309 ( 0.000 -0.000 1.673) 1.673 2.447 ( -0.000 0.000 -3.971) 3.971 2.447 ( -0.000 0.000 -3.971) 3.971 2.646 ( -0.000 0.000 -0.633) 0.633 2.646 ( -0.000 0.000 -0.633) 0.633 2.884 ( 0.000 -0.000 21.391) 21.391 2.960 ( 0.000 -0.000 12.534) 12.534 3.036 ( -0.000 0.000 -14.738) 14.738 3.144 ( -0.000 0.000 -4.952) 4.952 3.144 ( -0.000 0.000 -4.952) 4.952 3.425 ( -0.000 0.000 -4.017) 4.017 3.425 ( -0.000 0.000 -4.017) 4.017 3.449 ( 0.000 -0.000 8.442) 8.442 3.943 ( 0.000 -0.000 2.636) 2.636 3.943 ( 0.000 -0.000 2.636) 2.636 4.039 ( -0.000 0.000 -3.292) 3.292 4.333 ( 0.000 -0.000 3.923) 3.923 4.374 ( -0.000 0.000 -2.851) 2.851 4.374 ( -0.000 0.000 -2.851) 2.851 4.419 ( 0.000 -0.000 3.035) 3.035 4.701 ( 0.000 -0.000 0.767) 0.767 4.701 ( 0.000 -0.000 0.767) 0.767 4.763 ( -0.000 0.000 -8.708) 8.708 4.863 ( -0.000 0.000 -1.814) 1.814 4.863 ( -0.000 0.000 -1.814) 1.814 5.019 ( -0.000 0.000 -7.221) 7.221 5.019 ( -0.000 0.000 -7.221) 7.221 5.844 ( 0.000 -0.000 3.139) 3.139 5.844 ( 0.000 -0.000 3.139) 3.139 6.434 ( 0.000 -0.000 12.865) 12.865 7.111 ( 0.000 -0.000 0.825) 0.825 7.120 ( -0.000 0.000 -4.781) 4.781 7.120 ( -0.000 0.000 -4.781) 4.781 7.398 ( -0.000 0.000 -7.526) 7.526 7.433 ( -0.000 0.000 -0.898) 0.898 7.692 ( 0.000 -0.000 4.179) 4.179 7.692 ( 0.000 -0.000 4.179) 4.179 7.829 ( 0.000 -0.000 5.719) 5.719 7.829 ( 0.000 -0.000 5.719) 5.719 8.729 ( -0.000 0.000 -8.895) 8.895 8.729 ( -0.000 0.000 -8.895) 8.895 9.215 ( -0.000 0.000 -0.586) 0.586 9.421 ( 0.000 -0.000 2.558) 2.558 9.421 ( 0.000 -0.000 2.558) 2.558 9.721 ( -0.000 0.000 -14.717) 14.717 10.224 ( 0.000 -0.000 2.908) 2.908 10.224 ( 0.000 -0.000 2.908) 2.908 10.484 ( 0.000 -0.000 9.143) 9.143 10.977 ( 0.000 -0.000 3.990) 3.990 13.192 ( -0.000 0.000 -4.454) 4.454 13.192 ( -0.000 0.000 -4.454) 4.454 13.813 ( -0.000 0.000 -5.580) 5.580 13.813 ( -0.000 0.000 -5.580) 5.580 14.181 ( -0.000 0.000 -3.722) 3.722 14.548 ( 0.000 -0.000 12.310) 12.310 14.548 ( 0.000 -0.000 12.310) 12.310 15.455 ( 0.000 0.000 3.567) 3.567 15.455 ( 0.000 -0.000 3.567) 3.567 15.575 ( -0.000 0.000 -17.154) 17.154 16.641 ( 0.000 -0.000 0.663) 0.663 16.658 ( 0.000 -0.000 2.151) 2.151 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -0.808 -0.466 15.452) 15.480 1.851 ( -2.817 -1.626 10.527) 11.018 2.054 ( 0.821 0.474 6.292) 6.363 2.080 ( -8.607 -4.969 -1.680) 10.079 2.301 ( -1.052 -0.607 7.625) 7.722 2.375 ( 3.695 2.133 1.813) 4.636 2.440 ( 3.786 2.186 0.496) 4.400 2.467 ( 2.362 1.364 -3.952) 4.802 2.672 ( 2.150 1.241 1.010) 2.680 2.690 ( 5.142 2.969 1.148) 6.047 2.842 ( -3.673 -2.121 -8.893) 9.852 2.931 ( -6.452 -3.725 2.842) 7.974 3.110 ( 2.672 1.543 -7.546) 8.152 3.171 ( 4.553 2.628 0.734) 5.308 3.255 ( 7.470 4.313 17.696) 19.686 3.265 ( -7.411 -4.278 -1.880) 8.761 3.381 ( 0.643 0.371 -7.470) 7.507 3.577 ( 2.186 1.262 3.794) 4.557 3.795 ( -15.167 -8.756 1.037) 17.543 4.046 ( 4.791 2.766 2.160) 5.939 4.059 ( 4.779 2.759 -0.746) 5.569 4.276 ( -1.338 -0.772 -4.631) 4.882 4.293 ( -3.709 -2.142 -0.975) 4.393 4.418 ( 4.548 2.626 -4.876) 7.166 4.508 ( 4.941 2.853 1.766) 5.973 4.671 ( -0.024 -0.014 -3.981) 3.981 4.737 ( 1.205 0.696 4.283) 4.504 4.748 ( 1.326 0.766 -0.194) 1.543 4.807 ( -0.045 -0.026 -2.924) 2.925 4.896 ( 1.609 0.929 -0.546) 1.936 4.901 ( -2.429 -1.402 -4.508) 5.309 5.017 ( 4.626 2.671 -1.742) 5.618 5.773 ( -3.831 -2.212 -2.639) 5.150 5.919 ( 2.130 1.230 -0.956) 2.639 6.540 ( -3.271 -1.888 10.910) 11.545 7.032 ( -8.239 -4.757 -0.960) 9.562 7.052 ( -1.440 -0.831 -1.175) 2.036 7.131 ( 1.982 1.144 0.494) 2.341 7.333 ( -0.409 -0.236 -2.343) 2.390 7.425 ( -0.536 -0.310 0.439) 0.759 7.676 ( -1.608 -0.929 0.160) 1.864 7.787 ( 4.109 2.372 0.254) 4.752 7.862 ( 2.039 1.177 4.844) 5.386 8.033 ( 7.248 4.184 8.266) 11.763 8.458 ( -9.953 -5.746 -8.791) 14.469 8.764 ( 7.930 4.578 -8.710) 12.637 9.188 ( -0.676 -0.391 -2.852) 2.957 9.454 ( -1.931 -1.115 -3.669) 4.293 9.455 ( -0.673 -0.389 6.256) 6.304 9.581 ( 2.756 1.591 -4.940) 5.876 10.165 ( -4.490 -2.592 -1.881) 5.515 10.284 ( 2.629 1.518 -0.760) 3.130 10.652 ( 4.866 2.810 10.250) 11.689 11.001 ( -2.283 -1.318 3.150) 4.108 13.144 ( 0.051 0.030 -0.369) 0.374 13.210 ( 3.178 1.835 -0.601) 3.718 13.743 ( 1.381 0.797 -6.410) 6.605 13.744 ( -0.021 -0.012 -6.918) 6.918 14.164 ( 0.123 0.071 0.216) 0.258 14.623 ( -4.661 -2.691 10.625) 11.911 14.755 ( 2.493 1.439 14.842) 15.118 15.266 ( -10.962 -6.329 -1.544) 12.752 15.348 ( -2.107 -1.216 -17.147) 17.319 15.669 ( 10.012 5.780 -0.346) 11.566 16.633 ( -1.535 -0.886 0.662) 1.892 16.682 ( 0.461 0.266 1.086) 1.209 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -12.926 -7.463 9.630) 17.762 1.834 ( -14.096 -8.138 0.611) 16.288 1.982 ( 1.110 0.641 10.689) 10.765 2.188 ( 3.082 1.779 4.229) 5.527 2.427 ( -0.750 -0.433 -3.768) 3.866 2.459 ( 3.888 2.245 11.232) 12.096 2.516 ( 10.592 6.116 -2.069) 12.405 2.535 ( 2.030 1.172 6.330) 6.750 2.722 ( 0.627 0.362 0.653) 0.976 2.722 ( -2.151 -1.242 -2.072) 3.234 2.832 ( -4.144 -2.393 -0.325) 4.796 2.833 ( 6.821 3.938 1.066) 7.948 3.015 ( -2.807 -1.621 -7.026) 7.738 3.179 ( -0.393 -0.227 -0.310) 0.550 3.209 ( -0.812 -0.469 -3.047) 3.188 3.322 ( 3.418 1.974 -5.356) 6.653 3.393 ( -21.573 -12.455 0.925) 24.927 3.572 ( 8.140 4.700 9.311) 13.231 3.691 ( -0.451 -0.260 3.616) 3.654 4.113 ( 0.095 0.055 -3.201) 3.203 4.142 ( 2.000 1.155 -5.342) 5.820 4.243 ( 0.900 0.520 2.592) 2.792 4.244 ( 6.728 3.885 -0.581) 7.791 4.421 ( 2.806 1.620 -6.221) 7.014 4.605 ( 4.451 2.570 -0.886) 5.216 4.620 ( 0.113 0.065 -5.471) 5.473 4.753 ( -0.709 -0.409 -3.160) 3.265 4.762 ( -0.039 -0.022 0.951) 0.952 4.848 ( 3.940 2.275 0.031) 4.550 4.886 ( 2.909 1.680 5.960) 6.842 4.893 ( 0.161 0.093 -1.649) 1.659 5.170 ( 6.580 3.799 8.441) 11.358 5.639 ( -3.266 -1.886 -8.870) 9.638 5.889 ( -1.263 -0.729 -5.635) 5.821 6.590 ( -2.322 -1.341 7.185) 7.669 6.807 ( -13.786 -7.959 -2.055) 16.051 7.044 ( -1.175 -0.678 4.300) 4.509 7.206 ( 1.724 0.995 6.239) 6.549 7.327 ( -0.185 -0.107 2.083) 2.094 7.427 ( -0.487 -0.281 1.635) 1.729 7.622 ( -0.812 -0.469 -5.955) 6.028 7.830 ( 2.769 1.599 -4.376) 5.419 8.007 ( 7.028 4.058 4.072) 9.080 8.185 ( -8.587 -4.958 -7.023) 12.151 8.275 ( 8.097 4.675 8.369) 12.548 8.834 ( 9.248 5.340 -5.544) 12.033 9.118 ( -2.090 -1.206 -4.824) 5.394 9.289 ( -3.600 -2.079 -9.862) 10.702 9.540 ( -0.391 -0.226 9.597) 9.608 9.685 ( 3.884 2.242 6.324) 7.753 10.031 ( -5.252 -3.032 -4.834) 7.755 10.298 ( 2.147 1.239 -4.310) 4.972 10.862 ( 6.264 3.617 6.599) 9.791 10.961 ( -5.373 -3.102 1.976) 6.511 13.194 ( 2.697 1.557 4.687) 5.627 13.290 ( 4.167 2.406 2.477) 5.411 13.657 ( 0.117 0.068 -7.988) 7.989 13.716 ( 3.857 2.227 -6.545) 7.916 14.188 ( -0.751 -0.433 5.134) 5.206 14.621 ( -6.976 -4.028 7.334) 10.894 14.973 ( 1.267 0.732 15.854) 15.921 15.031 ( -7.720 -4.457 -7.788) 11.837 15.107 ( -5.005 -2.890 -13.008) 14.234 15.808 ( 8.737 5.044 -5.287) 11.390 16.609 ( -2.209 -1.275 1.558) 2.989 16.697 ( 0.270 0.156 0.214) 0.379 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -16.525 -9.541 3.558) 19.410 1.664 ( -15.277 -8.820 14.230) 22.665 2.131 ( 3.154 1.821 6.423) 7.384 2.222 ( -1.287 -0.743 -2.565) 2.964 2.368 ( -0.171 -0.099 -2.511) 2.519 2.609 ( -1.752 -1.012 3.955) 4.443 2.623 ( -0.283 -0.164 -2.481) 2.503 2.652 ( 1.970 1.137 3.280) 3.992 2.718 ( 5.016 2.896 -0.535) 5.817 2.721 ( 0.336 0.194 5.621) 5.634 2.780 ( -5.431 -3.136 -5.928) 8.630 2.816 ( 2.439 1.408 -0.521) 2.865 2.993 ( -10.504 -6.064 5.056) 13.140 3.073 ( -1.043 -0.602 2.774) 3.024 3.116 ( -0.821 -0.474 -7.665) 7.724 3.247 ( 2.821 1.629 3.651) 4.893 3.347 ( 2.759 1.593 -1.809) 3.664 3.709 ( -1.490 -0.860 2.680) 3.185 3.736 ( 4.369 2.523 -1.420) 5.241 4.035 ( -2.241 -1.294 -7.557) 7.988 4.044 ( -0.936 -0.541 -2.758) 2.962 4.328 ( 0.306 0.177 1.972) 2.003 4.395 ( 2.889 1.668 -2.535) 4.190 4.463 ( 12.626 7.290 1.535) 14.660 4.538 ( -2.449 -1.414 -4.701) 5.486 4.666 ( 3.300 1.905 -0.524) 3.846 4.711 ( 1.108 0.640 -2.901) 3.171 4.777 ( 0.015 0.009 1.595) 1.595 4.880 ( 0.773 0.446 -1.572) 1.807 4.908 ( 6.080 3.510 -5.618) 8.992 5.077 ( 4.936 2.850 11.362) 12.712 5.416 ( 5.532 3.194 13.198) 14.662 5.458 ( -2.092 -1.208 -12.785) 13.012 5.749 ( -3.905 -2.255 -9.239) 10.281 6.503 ( -15.756 -9.097 -2.514) 18.367 6.643 ( 1.534 0.885 3.671) 4.076 7.111 ( -0.135 -0.078 8.665) 8.666 7.327 ( 0.574 0.331 9.892) 9.914 7.364 ( 0.149 0.086 3.531) 3.535 7.450 ( 0.266 0.154 2.696) 2.713 7.504 ( -0.725 -0.419 -11.139) 11.171 7.780 ( 0.214 0.123 -8.464) 8.467 7.941 ( -6.684 -3.859 -5.260) 9.340 8.247 ( 10.490 6.056 3.682) 12.660 8.506 ( 7.040 4.064 5.832) 10.005 8.973 ( 8.117 4.686 -3.308) 9.939 9.001 ( -1.760 -1.016 -3.803) 4.312 9.132 ( -2.519 -1.455 -6.701) 7.305 9.656 ( -0.133 -0.077 10.554) 10.555 9.798 ( -1.308 -0.755 1.609) 2.207 9.905 ( -1.437 -0.829 0.557) 1.750 10.266 ( 1.835 1.059 -6.946) 7.262 10.855 ( -8.075 -4.662 1.196) 9.400 11.001 ( 3.472 2.005 0.631) 4.059 13.348 ( 5.195 2.999 8.654) 10.530 13.408 ( 4.246 2.452 3.649) 6.112 13.561 ( 0.323 0.187 -9.117) 9.125 13.720 ( 4.848 2.799 -6.959) 8.931 14.264 ( -1.100 -0.635 10.690) 10.766 14.540 ( -7.701 -4.446 1.961) 9.106 14.844 ( -1.905 -1.100 -9.630) 9.878 14.859 ( -7.482 -4.320 -7.082) 11.171 15.164 ( -0.815 -0.470 15.761) 15.789 15.867 ( 7.577 4.374 -9.677) 13.045 16.595 ( -2.164 -1.250 2.904) 3.831 16.693 ( -0.563 -0.325 -0.529) 0.838 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 0.000 -5.378 10.259) 11.583 2.000 ( 0.000 -1.744 9.955) 10.107 2.130 ( 0.000 5.053 5.865) 7.742 2.136 ( -0.000 3.346 -1.609) 3.713 2.321 ( -0.000 -2.781 -1.481) 3.151 2.402 ( 0.000 -5.301 11.467) 12.633 2.419 ( -0.000 1.688 -2.002) 2.619 2.491 ( 0.000 0.835 7.102) 7.151 2.679 ( 0.000 -0.522 2.554) 2.606 2.694 ( 0.000 0.269 3.417) 3.428 2.770 ( -0.000 -4.279 -1.603) 4.569 2.893 ( -0.000 -6.911 -4.427) 8.208 3.103 ( -0.000 8.290 -4.466) 9.416 3.174 ( 0.000 4.354 2.843) 5.200 3.211 ( -0.000 -6.487 -8.887) 11.003 3.280 ( -0.000 -0.785 -5.537) 5.592 3.448 ( 0.000 9.258 11.536) 14.791 3.612 ( 0.000 2.046 1.600) 2.598 3.936 ( 0.000 -3.421 0.638) 3.480 3.962 ( 0.000 -0.608 0.145) 0.625 4.088 ( 0.000 5.149 2.648) 5.789 4.210 ( -0.000 -5.278 -7.980) 9.568 4.258 ( -0.000 0.626 -4.886) 4.926 4.330 ( -0.000 2.166 -2.875) 3.600 4.509 ( 0.000 3.302 -0.288) 3.315 4.616 ( -0.000 0.702 -4.808) 4.859 4.735 ( -0.000 -1.981 -2.238) 2.989 4.765 ( 0.000 1.053 1.255) 1.638 4.807 ( 0.000 -2.571 3.491) 4.335 4.877 ( 0.000 -2.755 3.278) 4.282 4.889 ( -0.000 1.658 -2.505) 3.004 5.054 ( 0.000 7.556 7.817) 10.872 5.701 ( -0.000 -5.136 -8.220) 9.693 5.891 ( -0.000 6.620 -8.053) 10.424 6.648 ( 0.000 -7.469 9.856) 12.366 7.008 ( -0.000 -8.634 -1.277) 8.727 7.057 ( 0.000 -4.090 3.537) 5.407 7.190 ( 0.000 5.222 5.483) 7.572 7.332 ( 0.000 0.130 1.878) 1.882 7.438 ( 0.000 -0.705 1.401) 1.569 7.646 ( -0.000 -2.307 -4.717) 5.251 7.764 ( -0.000 5.442 -5.101) 7.459 7.870 ( 0.000 -7.251 6.920) 10.023 8.179 ( 0.000 14.088 8.414) 16.410 8.406 ( -0.000 -3.959 -8.615) 9.482 8.619 ( -0.000 5.607 -8.555) 10.229 9.149 ( -0.000 -0.583 -3.709) 3.755 9.333 ( -0.000 -6.539 -9.703) 11.700 9.554 ( 0.000 -1.178 8.457) 8.539 9.611 ( 0.000 5.770 6.995) 9.067 10.161 ( -0.000 -0.476 -5.038) 5.061 10.212 ( -0.000 0.344 -6.170) 6.179 10.769 ( 0.000 2.382 10.471) 10.739 11.041 ( 0.000 -0.838 1.697) 1.893 13.155 ( 0.000 -0.934 3.828) 3.940 13.230 ( 0.000 4.070 3.049) 5.085 13.633 ( -0.000 -0.985 -7.311) 7.378 13.677 ( -0.000 3.003 -8.642) 9.149 14.199 ( 0.000 0.437 5.260) 5.278 14.754 ( 0.000 -6.929 10.780) 12.815 14.916 ( 0.000 1.050 11.656) 11.703 15.133 ( -0.000 1.875 -16.207) 16.315 15.248 ( -0.000 -12.891 -3.172) 13.276 15.637 ( -0.000 10.701 -5.006) 11.814 16.644 ( 0.000 -1.211 0.929) 1.527 16.689 ( 0.000 0.628 0.130) 0.641 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( -1.872 -7.966 7.120) 10.847 2.010 ( -13.851 -0.373 1.628) 13.952 2.060 ( -3.156 -4.970 6.935) 9.097 2.243 ( -1.195 5.959 2.837) 6.707 2.359 ( 1.416 -0.976 -5.010) 5.297 2.384 ( 8.517 4.176 -1.808) 9.656 2.532 ( 1.869 -5.311 10.143) 11.601 2.606 ( 4.235 -3.410 8.403) 10.009 2.698 ( 0.266 -2.326 0.719) 2.449 2.736 ( -0.915 -3.512 4.350) 5.665 2.787 ( 2.931 -1.404 2.558) 4.136 2.828 ( 1.822 1.220 0.923) 2.379 3.023 ( -5.374 -0.824 -9.572) 11.008 3.099 ( -1.298 0.868 -3.547) 3.875 3.199 ( 0.460 2.879 -3.020) 4.198 3.268 ( 3.400 4.718 -2.160) 6.203 3.584 ( -9.529 -2.837 0.756) 9.971 3.628 ( 2.358 7.497 2.745) 8.324 3.774 ( -8.941 -2.420 2.916) 9.710 3.984 ( 1.214 -7.190 -8.478) 11.183 4.138 ( 6.488 -0.724 -0.879) 6.587 4.150 ( 0.873 4.745 0.111) 4.826 4.264 ( 2.581 4.382 1.445) 5.287 4.349 ( 2.129 5.000 -3.812) 6.638 4.546 ( 3.887 1.106 -1.195) 4.215 4.573 ( -0.353 2.210 -4.029) 4.609 4.715 ( 1.714 -1.745 -0.555) 2.508 4.772 ( -0.507 -0.636 -1.425) 1.641 4.792 ( 0.509 0.457 -0.189) 0.710 4.867 ( 0.279 0.849 -2.828) 2.966 4.989 ( 1.519 -1.267 13.722) 13.864 5.269 ( 3.705 5.465 13.714) 15.221 5.526 ( -1.993 -2.619 -12.956) 13.367 5.811 ( -0.578 4.892 -12.794) 13.709 6.664 ( -1.891 -9.193 7.255) 11.863 6.853 ( -7.467 -9.434 -3.354) 12.490 7.108 ( 0.297 -3.861 9.758) 10.499 7.318 ( 0.012 4.062 9.186) 10.044 7.371 ( -0.524 0.592 4.395) 4.466 7.446 ( 0.034 -0.323 0.780) 0.845 7.533 ( -1.347 -1.935 -9.426) 9.716 7.733 ( 2.269 3.450 -9.505) 10.364 7.947 ( 7.013 -6.113 6.804) 11.526 8.202 ( -9.971 -0.270 -7.116) 12.253 8.413 ( 1.688 15.169 7.832) 17.155 8.665 ( 10.336 6.499 -6.545) 13.853 9.091 ( -1.861 -1.258 -2.939) 3.699 9.173 ( -0.437 -5.887 -7.619) 9.638 9.650 ( 0.281 -3.041 10.569) 11.002 9.768 ( 1.327 3.755 9.498) 10.299 10.024 ( -5.659 0.287 -7.113) 9.094 10.178 ( 4.600 1.174 -8.974) 10.153 10.903 ( 2.279 0.595 6.595) 7.003 11.020 ( -3.219 -1.274 -0.033) 3.462 13.235 ( 2.336 0.039 7.639) 7.988 13.328 ( 1.544 4.494 5.595) 7.340 13.551 ( 0.549 0.472 -8.022) 8.055 13.608 ( 2.200 3.691 -9.075) 10.041 14.289 ( -0.558 0.223 10.287) 10.304 14.750 ( -6.087 -6.637 2.952) 9.477 14.853 ( 1.296 -5.861 -10.197) 11.833 15.051 ( -5.908 -9.660 -6.055) 12.841 15.200 ( -0.437 6.968 13.504) 15.202 15.664 ( 5.571 6.504 -9.875) 13.071 16.643 ( -1.036 -0.808 1.765) 2.200 16.693 ( 0.278 0.309 -0.708) 0.821 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -17.037 -2.066 3.200) 17.458 1.945 ( -9.006 -7.562 10.657) 15.870 2.074 ( 4.967 -9.477 1.542) 10.810 2.171 ( -1.104 -5.644 -6.714) 8.841 2.405 ( -1.383 8.833 2.082) 9.180 2.513 ( 5.981 3.213 -3.489) 7.634 2.581 ( 1.343 -6.831 2.254) 7.317 2.603 ( 2.193 -3.422 -3.079) 5.099 2.744 ( 0.076 -0.517 4.209) 4.242 2.779 ( -3.221 1.892 -6.297) 7.322 2.799 ( 0.518 1.388 5.435) 5.633 2.846 ( -2.694 2.580 -1.339) 3.963 2.958 ( 4.113 -2.138 2.056) 5.071 3.014 ( 2.194 -0.236 -4.913) 5.386 3.254 ( -1.726 2.012 3.789) 4.624 3.312 ( 2.711 4.088 -3.147) 5.828 3.397 ( -15.959 -3.015 10.541) 19.362 3.660 ( 3.323 -2.514 -6.721) 7.908 3.748 ( -0.883 -1.017 3.492) 3.743 3.844 ( 2.694 -8.797 -5.955) 10.959 4.144 ( -4.375 8.814 -0.054) 9.840 4.279 ( 6.580 0.984 -3.325) 7.438 4.377 ( 4.516 3.243 3.970) 6.831 4.394 ( 4.594 5.230 -0.601) 6.987 4.540 ( -2.816 3.835 -1.789) 5.083 4.613 ( 5.901 1.668 -0.512) 6.154 4.702 ( -2.145 1.065 -0.898) 2.558 4.769 ( 4.510 -1.018 -2.701) 5.354 4.813 ( -0.114 1.017 1.332) 1.680 4.850 ( 1.215 0.346 -2.047) 2.405 5.184 ( 3.076 0.076 14.096) 14.428 5.318 ( -2.139 0.169 -14.646) 14.802 5.537 ( 4.869 2.014 15.217) 16.103 5.658 ( -2.467 2.127 -13.657) 14.040 6.597 ( -12.716 -7.671 -3.467) 15.250 6.647 ( 0.368 -7.782 3.678) 8.615 7.219 ( 0.292 -2.229 11.927) 12.137 7.345 ( -1.452 -0.844 -11.194) 11.319 7.426 ( 0.291 0.020 1.442) 1.471 7.432 ( -0.336 0.933 1.955) 2.193 7.502 ( 0.298 1.824 9.640) 9.816 7.653 ( 1.625 1.034 -11.472) 11.632 7.987 ( -9.936 2.412 -5.270) 11.503 8.117 ( 12.302 -5.693 5.099) 14.483 8.628 ( -0.567 14.370 5.175) 15.284 8.817 ( 13.129 5.650 -4.081) 14.865 9.009 ( -4.818 -0.987 -1.453) 5.128 9.069 ( 0.637 -2.838 -3.221) 4.340 9.745 ( 0.597 -5.337 9.236) 10.684 9.790 ( -4.147 -3.290 -5.608) 7.712 9.990 ( -0.687 5.526 7.214) 9.113 10.140 ( 4.148 1.624 -8.814) 9.876 10.934 ( -6.045 -2.043 -0.003) 6.381 10.981 ( 1.940 -1.735 1.168) 2.853 13.386 ( 4.385 0.119 8.587) 9.643 13.447 ( 0.536 1.753 -4.580) 4.933 13.475 ( 0.997 5.428 2.136) 5.918 13.587 ( 4.738 3.654 -8.015) 10.002 14.421 ( -1.207 -0.412 13.416) 13.477 14.574 ( -3.581 -2.904 -9.959) 10.974 14.752 ( -5.792 -5.144 -1.406) 7.873 14.826 ( -2.879 -9.707 -3.300) 10.649 15.406 ( -2.897 6.509 14.753) 16.383 15.659 ( 8.076 3.070 -12.525) 15.216 16.646 ( -1.428 -0.513 2.559) 2.976 16.681 ( 0.058 -0.556 -1.560) 1.657 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -0.000 -12.661 -1.398) 12.738 2.150 ( 0.000 -4.321 5.352) 6.879 2.179 ( -0.000 -6.248 -5.816) 8.535 2.231 ( 0.000 2.336 0.400) 2.370 2.261 ( -0.000 0.224 -3.988) 3.994 2.382 ( 0.000 10.579 3.689) 11.204 2.593 ( 0.000 -6.427 8.398) 10.575 2.649 ( 0.000 -5.155 11.311) 12.430 2.680 ( 0.000 -2.686 0.949) 2.848 2.777 ( 0.000 -3.617 2.850) 4.605 2.790 ( -0.000 1.967 -1.493) 2.470 2.869 ( 0.000 -0.459 7.708) 7.722 2.907 ( -0.000 0.056 -7.191) 7.191 3.094 ( -0.000 1.840 -9.887) 10.056 3.214 ( 0.000 7.294 2.299) 7.648 3.248 ( -0.000 2.937 -1.970) 3.537 3.603 ( -0.000 -5.540 -9.594) 11.079 3.638 ( 0.000 1.599 0.544) 1.689 3.802 ( -0.000 -4.370 -3.621) 5.675 3.952 ( 0.000 -4.529 1.170) 4.677 3.995 ( 0.000 1.176 1.320) 1.768 4.228 ( 0.000 2.664 3.728) 4.582 4.298 ( 0.000 9.814 -0.370) 9.821 4.357 ( 0.000 6.327 -1.050) 6.413 4.504 ( -0.000 -0.592 -0.839) 1.027 4.577 ( 0.000 4.949 -0.805) 5.014 4.689 ( 0.000 -2.474 1.397) 2.841 4.759 ( -0.000 0.764 -0.502) 0.914 4.807 ( 0.000 0.301 1.043) 1.086 4.841 ( -0.000 1.368 -2.177) 2.571 5.140 ( 0.000 -2.389 16.023) 16.200 5.361 ( -0.000 -0.523 -14.719) 14.728 5.454 ( 0.000 3.225 15.104) 15.444 5.686 ( -0.000 6.421 -16.432) 17.642 6.662 ( 0.000 -13.993 6.055) 15.247 6.790 ( -0.000 -7.948 -3.964) 8.882 7.213 ( 0.000 -3.235 12.910) 13.309 7.386 ( -0.000 -1.808 -10.666) 10.818 7.408 ( 0.000 0.718 3.418) 3.492 7.455 ( -0.000 -0.607 -2.148) 2.232 7.494 ( 0.000 3.563 11.202) 11.755 7.609 ( -0.000 3.108 -12.597) 12.974 7.921 ( 0.000 -7.497 6.895) 10.185 8.236 ( -0.000 4.805 -6.522) 8.100 8.517 ( -0.000 6.615 -2.910) 7.227 8.647 ( 0.000 16.821 3.427) 17.166 9.057 ( -0.000 -6.696 -3.170) 7.408 9.078 ( 0.000 -1.688 0.341) 1.722 9.737 ( 0.000 -4.399 9.602) 10.562 9.877 ( 0.000 -1.781 2.772) 3.294 10.014 ( -0.000 3.061 -8.495) 9.030 10.039 ( -0.000 5.346 -2.713) 5.996 10.941 ( 0.000 -3.182 3.631) 4.828 11.022 ( -0.000 -0.478 -1.928) 1.986 13.322 ( 0.000 0.361 9.622) 9.628 13.431 ( 0.000 3.928 6.134) 7.284 13.482 ( -0.000 3.617 -4.918) 6.105 13.504 ( -0.000 4.360 -10.713) 11.566 14.438 ( 0.000 -0.352 13.837) 13.841 14.611 ( -0.000 -2.423 -16.198) 16.378 14.810 ( 0.000 -12.322 5.814) 13.624 14.959 ( -0.000 -8.165 -4.398) 9.274 15.405 ( 0.000 5.904 9.590) 11.262 15.546 ( -0.000 6.451 -9.529) 11.507 16.667 ( 0.000 -0.158 1.774) 1.781 16.676 ( -0.000 -0.389 -1.679) 1.724 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( -0.000 0.000 -0.899) 0.899 2.110 ( 0.000 -0.000 0.391) 0.391 2.124 ( 0.000 -0.000 9.048) 9.048 2.124 ( 0.000 -0.000 9.048) 9.048 2.339 ( -0.000 0.000 -3.631) 3.631 2.339 ( -0.000 0.000 -3.631) 3.631 2.586 ( 0.000 -0.000 10.282) 10.282 2.586 ( 0.000 -0.000 10.282) 10.282 2.759 ( 0.000 -0.000 9.092) 9.092 2.759 ( 0.000 -0.000 9.092) 9.092 2.872 ( 0.000 -0.000 8.746) 8.746 2.903 ( -0.000 0.000 -8.477) 8.477 2.903 ( -0.000 0.000 -8.477) 8.477 3.157 ( 0.000 -0.000 0.864) 0.864 3.171 ( -0.000 0.000 -10.571) 10.571 3.171 ( -0.000 0.000 -10.571) 10.571 3.490 ( 0.000 -0.000 7.161) 7.161 3.599 ( -0.000 0.000 -0.234) 0.234 3.990 ( 0.000 -0.000 0.761) 0.761 4.034 ( 0.000 -0.000 3.653) 3.653 4.034 ( 0.000 -0.000 3.653) 3.653 4.142 ( -0.000 0.000 -9.093) 9.093 4.218 ( -0.000 0.000 -5.899) 5.899 4.218 ( -0.000 0.000 -5.899) 5.899 4.486 ( 0.000 -0.000 1.264) 1.264 4.566 ( -0.000 0.000 -3.757) 3.757 4.753 ( 0.000 -0.000 0.337) 0.337 4.753 ( 0.000 0.000 0.337) 0.337 4.827 ( -0.000 0.000 -3.055) 3.055 4.827 ( -0.000 0.000 -3.055) 3.055 5.079 ( 0.000 -0.000 14.983) 14.983 5.079 ( 0.000 -0.000 14.983) 14.983 5.660 ( -0.000 0.000 -13.728) 13.728 5.660 ( -0.000 0.000 -13.728) 13.728 6.822 ( 0.000 -0.000 8.748) 8.748 7.045 ( -0.000 0.000 -4.111) 4.111 7.205 ( 0.000 -0.000 9.811) 9.811 7.205 ( 0.000 -0.000 9.811) 9.811 7.369 ( 0.000 -0.000 4.183) 4.183 7.459 ( 0.000 -0.000 0.518) 0.518 7.608 ( -0.000 0.000 -9.171) 9.171 7.608 ( -0.000 0.000 -9.171) 9.171 8.092 ( 0.000 -0.000 8.366) 8.366 8.092 ( 0.000 -0.000 8.366) 8.366 8.398 ( -0.000 0.000 -9.109) 9.109 8.398 ( -0.000 0.000 -9.109) 9.109 9.122 ( -0.000 0.000 -1.890) 1.890 9.256 ( -0.000 0.000 -9.891) 9.891 9.682 ( 0.000 -0.000 11.590) 11.590 9.682 ( 0.000 -0.000 11.590) 11.590 10.095 ( -0.000 0.000 -9.527) 9.527 10.095 ( -0.000 0.000 -9.527) 9.527 10.878 ( 0.000 -0.000 9.986) 9.986 11.059 ( -0.000 0.000 -0.394) 0.394 13.238 ( 0.000 -0.000 6.513) 6.513 13.238 ( 0.000 -0.000 6.513) 6.513 13.543 ( -0.000 0.000 -9.180) 9.180 13.543 ( -0.000 0.000 -9.180) 9.180 14.292 ( 0.000 -0.000 10.767) 10.767 14.883 ( -0.000 0.000 -20.534) 20.534 15.012 ( 0.000 -0.000 12.913) 12.913 15.012 ( 0.000 -0.000 12.913) 12.913 15.385 ( -0.000 0.000 -7.197) 7.197 15.385 ( -0.000 0.000 -7.197) 7.197 16.661 ( 0.000 -0.000 0.624) 0.624 16.683 ( -0.000 0.000 -0.365) 0.365 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) 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 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( -6.479 -3.740 0.876) 7.532 2.124 ( 2.073 1.197 0.408) 2.428 2.202 ( -0.489 -0.282 6.457) 6.481 2.207 ( -2.592 -1.496 7.039) 7.649 2.289 ( 4.131 2.385 -4.003) 6.227 2.300 ( -0.812 -0.469 -6.274) 6.343 2.669 ( -0.587 -0.339 6.517) 6.552 2.737 ( 1.486 0.858 5.778) 6.028 2.756 ( -1.603 -0.925 -4.219) 4.607 2.779 ( -4.541 -2.622 1.704) 5.513 2.840 ( -1.611 -0.930 1.735) 2.544 2.905 ( -2.827 -1.632 5.911) 6.752 2.936 ( -1.433 -0.827 1.651) 2.338 3.012 ( -0.997 -0.576 -11.852) 11.908 3.126 ( 5.242 3.027 1.945) 6.358 3.172 ( 4.180 2.413 -5.387) 7.233 3.584 ( 3.260 1.882 2.285) 4.403 3.599 ( 0.498 0.287 -1.100) 1.241 3.893 ( -10.116 -5.841 4.421) 12.490 4.025 ( -1.149 -0.663 -3.795) 4.020 4.045 ( -2.698 -1.558 -2.062) 3.736 4.145 ( 4.842 2.796 0.309) 5.600 4.201 ( 6.063 3.501 1.072) 7.083 4.233 ( 4.811 2.777 -3.467) 6.548 4.519 ( 2.082 1.202 0.391) 2.436 4.524 ( -0.451 -0.260 -2.332) 2.390 4.738 ( -1.354 -0.782 0.918) 1.813 4.760 ( -1.183 -0.683 -2.597) 2.935 4.789 ( 0.942 0.544 2.031) 2.304 4.821 ( 1.368 0.790 -2.587) 3.031 5.200 ( -2.564 -1.480 16.783) 17.042 5.377 ( 6.057 3.497 17.237) 18.602 5.393 ( -3.993 -2.305 -16.663) 17.289 5.572 ( 4.699 2.713 -16.357) 17.233 6.853 ( -5.987 -3.456 6.745) 9.658 6.917 ( -7.574 -4.373 -5.376) 10.266 7.285 ( -2.285 -1.319 11.922) 12.211 7.393 ( 2.283 1.318 10.904) 11.218 7.403 ( -2.165 -1.250 -3.382) 4.206 7.440 ( -0.840 -0.485 -5.168) 5.258 7.451 ( 0.453 0.262 -0.348) 0.628 7.559 ( 4.415 2.549 -11.394) 12.483 8.108 ( -1.904 -1.099 7.141) 7.472 8.153 ( -7.019 -4.052 -7.377) 10.959 8.329 ( 7.241 4.180 8.078) 11.626 8.472 ( 11.565 6.677 -7.814) 15.472 9.100 ( -2.051 -1.184 1.047) 2.590 9.144 ( -1.740 -1.005 -5.453) 5.811 9.828 ( -0.517 -0.298 12.821) 12.835 9.838 ( 1.739 1.004 10.572) 10.761 9.929 ( -2.506 -1.447 -9.894) 10.308 10.022 ( 4.110 2.373 -12.042) 12.943 10.978 ( 0.192 0.111 6.067) 6.071 11.024 ( -1.682 -0.971 -2.904) 3.494 13.333 ( 1.481 0.855 9.432) 9.586 13.353 ( 1.957 1.130 7.463) 7.798 13.432 ( 0.195 0.113 -9.897) 9.900 13.463 ( 2.873 1.659 -8.627) 9.243 14.442 ( -0.471 -0.272 15.196) 15.206 14.640 ( -1.017 -0.587 -18.026) 18.065 15.005 ( -8.812 -5.087 8.951) 13.552 15.109 ( -9.673 -5.585 -8.037) 13.761 15.278 ( 5.091 2.939 13.583) 14.801 15.443 ( 8.384 4.840 -11.282) 14.866 16.666 ( -0.332 -0.192 1.076) 1.142 16.679 ( 0.286 0.165 -0.851) 0.912 =================== 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 3/22638 10.0 2292.648 2292.648 2478.537 -0.000 -0.000 -0.000 3/22638 20.0 303.954 303.954 332.256 -0.000 -0.000 -0.000 3/22638 30.0 90.789 90.789 101.295 -0.000 -0.000 -0.000 3/22638 40.0 43.619 43.619 49.077 -0.000 -0.000 -0.000 3/22638 50.0 26.838 26.838 30.280 -0.000 -0.000 -0.000 3/22638 60.0 18.896 18.896 21.339 -0.000 -0.000 -0.000 3/22638 70.0 14.428 14.428 16.296 -0.000 -0.000 -0.000 3/22638 80.0 11.617 11.617 13.119 -0.000 -0.000 -0.000 3/22638 90.0 9.706 9.706 10.957 -0.000 -0.000 -0.000 3/22638 100.0 8.331 8.331 9.402 -0.000 -0.000 -0.000 3/22638 110.0 7.298 7.298 8.235 -0.000 -0.000 -0.000 3/22638 120.0 6.495 6.495 7.328 -0.000 -0.000 -0.000 3/22638 130.0 5.854 5.854 6.605 -0.000 -0.000 -0.000 3/22638 140.0 5.330 5.330 6.016 -0.000 -0.000 -0.000 3/22638 150.0 4.894 4.894 5.526 -0.000 -0.000 -0.000 3/22638 160.0 4.525 4.525 5.112 -0.000 -0.000 -0.000 3/22638 170.0 4.209 4.209 4.758 -0.000 -0.000 -0.000 3/22638 180.0 3.936 3.936 4.452 -0.000 -0.000 -0.000 3/22638 190.0 3.697 3.697 4.184 -0.000 -0.000 -0.000 3/22638 200.0 3.486 3.486 3.948 -0.000 -0.000 -0.000 3/22638 210.0 3.298 3.298 3.738 -0.000 -0.000 -0.000 3/22638 220.0 3.130 3.130 3.551 -0.000 -0.000 -0.000 3/22638 230.0 2.979 2.979 3.381 -0.000 -0.000 -0.000 3/22638 240.0 2.842 2.842 3.228 -0.000 -0.000 -0.000 3/22638 250.0 2.717 2.717 3.089 -0.000 -0.000 -0.000 3/22638 260.0 2.603 2.603 2.961 -0.000 -0.000 -0.000 3/22638 270.0 2.499 2.499 2.844 -0.000 -0.000 -0.000 3/22638 280.0 2.403 2.403 2.736 -0.000 -0.000 -0.000 3/22638 290.0 2.314 2.314 2.636 -0.000 -0.000 -0.000 3/22638 300.0 2.231 2.231 2.544 -0.000 -0.000 -0.000 3/22638 310.0 2.155 2.155 2.458 -0.000 -0.000 -0.000 3/22638 320.0 2.083 2.083 2.377 -0.000 -0.000 -0.000 3/22638 330.0 2.016 2.016 2.302 -0.000 -0.000 -0.000 3/22638 340.0 1.954 1.954 2.232 -0.000 -0.000 -0.000 3/22638 350.0 1.895 1.895 2.166 -0.000 -0.000 -0.000 3/22638 360.0 1.840 1.840 2.103 -0.000 -0.000 -0.000 3/22638 370.0 1.788 1.788 2.045 -0.000 -0.000 -0.000 3/22638 380.0 1.739 1.739 1.989 -0.000 -0.000 -0.000 3/22638 390.0 1.692 1.692 1.937 -0.000 -0.000 -0.000 3/22638 400.0 1.648 1.648 1.887 -0.000 -0.000 -0.000 3/22638 410.0 1.607 1.607 1.840 -0.000 -0.000 -0.000 3/22638 420.0 1.567 1.567 1.795 -0.000 -0.000 -0.000 3/22638 430.0 1.529 1.529 1.752 -0.000 -0.000 -0.000 3/22638 440.0 1.493 1.493 1.711 -0.000 -0.000 -0.000 3/22638 450.0 1.459 1.459 1.673 -0.000 -0.000 -0.000 3/22638 460.0 1.426 1.426 1.635 -0.000 -0.000 -0.000 3/22638 470.0 1.395 1.395 1.600 -0.000 -0.000 -0.000 3/22638 480.0 1.365 1.365 1.566 -0.000 -0.000 -0.000 3/22638 490.0 1.337 1.337 1.534 -0.000 -0.000 -0.000 3/22638 500.0 1.309 1.309 1.502 -0.000 -0.000 -0.000 3/22638 510.0 1.283 1.283 1.472 -0.000 -0.000 -0.000 3/22638 520.0 1.258 1.258 1.444 -0.000 -0.000 -0.000 3/22638 530.0 1.234 1.234 1.416 -0.000 -0.000 -0.000 3/22638 540.0 1.210 1.210 1.389 -0.000 -0.000 -0.000 3/22638 550.0 1.188 1.188 1.364 -0.000 -0.000 -0.000 3/22638 560.0 1.166 1.166 1.339 -0.000 -0.000 -0.000 3/22638 570.0 1.145 1.145 1.315 -0.000 -0.000 -0.000 3/22638 580.0 1.125 1.125 1.292 -0.000 -0.000 -0.000 3/22638 590.0 1.106 1.106 1.270 -0.000 -0.000 -0.000 3/22638 600.0 1.087 1.087 1.249 -0.000 -0.000 -0.000 3/22638 610.0 1.069 1.069 1.228 -0.000 -0.000 -0.000 3/22638 620.0 1.051 1.051 1.208 -0.000 -0.000 -0.000 3/22638 630.0 1.034 1.034 1.189 -0.000 -0.000 -0.000 3/22638 640.0 1.018 1.018 1.170 -0.000 -0.000 -0.000 3/22638 650.0 1.002 1.002 1.152 -0.000 -0.000 -0.000 3/22638 660.0 0.987 0.987 1.134 -0.000 -0.000 -0.000 3/22638 670.0 0.972 0.972 1.117 -0.000 -0.000 -0.000 3/22638 680.0 0.957 0.957 1.101 -0.000 -0.000 -0.000 3/22638 690.0 0.943 0.943 1.085 -0.000 -0.000 -0.000 3/22638 700.0 0.929 0.929 1.069 -0.000 -0.000 -0.000 3/22638 710.0 0.916 0.916 1.054 -0.000 -0.000 -0.000 3/22638 720.0 0.903 0.903 1.039 -0.000 -0.000 -0.000 3/22638 730.0 0.891 0.891 1.025 -0.000 -0.000 -0.000 3/22638 740.0 0.879 0.879 1.011 -0.000 -0.000 -0.000 3/22638 750.0 0.867 0.867 0.997 -0.000 -0.000 -0.000 3/22638 760.0 0.855 0.855 0.984 -0.000 -0.000 -0.000 3/22638 770.0 0.844 0.844 0.971 -0.000 -0.000 -0.000 3/22638 780.0 0.833 0.833 0.959 -0.000 -0.000 -0.000 3/22638 790.0 0.822 0.822 0.946 -0.000 -0.000 -0.000 3/22638 800.0 0.812 0.812 0.935 -0.000 -0.000 -0.000 3/22638 810.0 0.802 0.802 0.923 -0.000 -0.000 -0.000 3/22638 820.0 0.792 0.792 0.912 -0.000 -0.000 -0.000 3/22638 830.0 0.782 0.782 0.901 -0.000 -0.000 -0.000 3/22638 840.0 0.773 0.773 0.890 -0.000 -0.000 -0.000 3/22638 850.0 0.764 0.764 0.879 -0.000 -0.000 -0.000 3/22638 860.0 0.755 0.755 0.869 -0.000 -0.000 -0.000 3/22638 870.0 0.746 0.746 0.859 -0.000 -0.000 -0.000 3/22638 880.0 0.738 0.738 0.849 -0.000 -0.000 -0.000 3/22638 890.0 0.729 0.729 0.840 -0.000 -0.000 -0.000 3/22638 900.0 0.721 0.721 0.830 -0.000 -0.000 -0.000 3/22638 910.0 0.713 0.713 0.821 -0.000 -0.000 -0.000 3/22638 920.0 0.705 0.705 0.812 -0.000 -0.000 -0.000 3/22638 930.0 0.698 0.698 0.803 -0.000 -0.000 -0.000 3/22638 940.0 0.690 0.690 0.795 -0.000 -0.000 -0.000 3/22638 950.0 0.683 0.683 0.786 -0.000 -0.000 -0.000 3/22638 960.0 0.676 0.676 0.778 -0.000 -0.000 -0.000 3/22638 970.0 0.669 0.669 0.770 -0.000 -0.000 -0.000 3/22638 980.0 0.662 0.662 0.762 -0.000 -0.000 -0.000 3/22638 990.0 0.655 0.655 0.754 -0.000 -0.000 -0.000 3/22638 1000.0 0.649 0.649 0.747 -0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:33:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|