----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:12:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.437023820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.047088499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.542862360000004 Atomic positions (fractional): *1 S 0.14412771960257 0.25000000000000 0.28072080661167 32.065 2 S 0.85587228039743 0.75000000000000 0.71927919338833 32.065 3 S 0.64412771960257 0.25000000000000 0.21927919338833 32.065 4 S 0.35587228039743 0.75000000000000 0.78072080661167 32.065 *5 S 0.37325225182109 0.25000000000000 0.06722612818103 32.065 6 S 0.62674774817891 0.75000000000000 0.93277387181897 32.065 7 S 0.87325225182109 0.25000000000000 0.43277387181897 32.065 8 S 0.12674774817891 0.75000000000000 0.56722612818103 32.065 *9 S 0.49362988344720 0.75000000000000 0.38974991960319 32.065 10 S 0.50637011655280 0.25000000000000 0.61025008039681 32.065 11 S 0.99362988344720 0.75000000000000 0.11025008039681 32.065 12 S 0.00637011655280 0.25000000000000 0.88974991960319 32.065 *13 Pr 0.26483053192639 0.25000000000000 0.45575634255256 140.908 14 Pr 0.73516946807361 0.75000000000000 0.54424365744744 140.908 15 Pr 0.76483053192639 0.25000000000000 0.04424365744744 140.908 16 Pr 0.23516946807361 0.75000000000000 0.95575634255256 140.908 *17 Pr 0.14380107505348 0.25000000000000 0.70419302260096 140.908 18 Pr 0.85619892494652 0.75000000000000 0.29580697739904 140.908 19 Pr 0.64380107505348 0.25000000000000 0.79580697739904 140.908 20 Pr 0.35619892494652 0.75000000000000 0.20419302260096 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.437023820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.047088499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.542862360000004 Atomic positions (fractional): *1 S 0.14412771960257 0.25000000000000 0.28072080661167 32.065 > 1 2 S 0.85587228039743 0.75000000000000 0.71927919338833 32.065 > 2 3 S 0.64412771960257 0.25000000000000 0.21927919338833 32.065 > 3 4 S 0.35587228039743 0.75000000000000 0.78072080661167 32.065 > 4 *5 S 0.37325225182109 0.25000000000000 0.06722612818103 32.065 > 5 6 S 0.62674774817891 0.75000000000000 0.93277387181897 32.065 > 6 7 S 0.87325225182109 0.25000000000000 0.43277387181897 32.065 > 7 8 S 0.12674774817891 0.75000000000000 0.56722612818103 32.065 > 8 *9 S 0.49362988344720 0.75000000000000 0.38974991960319 32.065 > 9 10 S 0.50637011655280 0.25000000000000 0.61025008039681 32.065 > 10 11 S 0.99362988344720 0.75000000000000 0.11025008039681 32.065 > 11 12 S 0.00637011655280 0.25000000000000 0.88974991960319 32.065 > 12 *13 Pr 0.26483053192639 0.25000000000000 0.45575634255256 140.908 > 13 14 Pr 0.73516946807361 0.75000000000000 0.54424365744744 140.908 > 14 15 Pr 0.76483053192639 0.25000000000000 0.04424365744744 140.908 > 15 16 Pr 0.23516946807361 0.75000000000000 0.95575634255256 140.908 > 16 *17 Pr 0.14380107505348 0.25000000000000 0.70419302260096 140.908 > 17 18 Pr 0.85619892494652 0.75000000000000 0.29580697739904 140.908 > 18 19 Pr 0.64380107505348 0.25000000000000 0.79580697739904 140.908 > 19 20 Pr 0.35619892494652 0.75000000000000 0.20419302260096 140.908 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.874047640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.141265499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.542862360000004 Atomic positions (fractional): *1 S 0.07206385980128 0.08333333333333 0.28072080661167 32.065 > 1 2 S 0.57206385980128 0.08333333333333 0.28072080661167 32.065 > 1 3 S 0.07206385980128 0.41666666666667 0.28072080661167 32.065 > 1 4 S 0.57206385980128 0.41666666666667 0.28072080661167 32.065 > 1 5 S 0.07206385980128 0.75000000000000 0.28072080661167 32.065 > 1 6 S 0.57206385980128 0.75000000000000 0.28072080661167 32.065 > 1 7 S 0.42793614019872 0.25000000000000 0.71927919338833 32.065 > 2 8 S 0.92793614019872 0.25000000000000 0.71927919338833 32.065 > 2 9 S 0.42793614019872 0.58333333333333 0.71927919338833 32.065 > 2 10 S 0.92793614019872 0.58333333333333 0.71927919338833 32.065 > 2 11 S 0.42793614019872 0.91666666666667 0.71927919338833 32.065 > 2 12 S 0.92793614019872 0.91666666666667 0.71927919338833 32.065 > 2 13 S 0.32206385980128 0.08333333333333 0.21927919338833 32.065 > 3 14 S 0.82206385980128 0.08333333333333 0.21927919338833 32.065 > 3 15 S 0.32206385980128 0.41666666666667 0.21927919338833 32.065 > 3 16 S 0.82206385980128 0.41666666666667 0.21927919338833 32.065 > 3 17 S 0.32206385980128 0.75000000000000 0.21927919338833 32.065 > 3 18 S 0.82206385980128 0.75000000000000 0.21927919338833 32.065 > 3 19 S 0.17793614019872 0.25000000000000 0.78072080661167 32.065 > 4 20 S 0.67793614019872 0.25000000000000 0.78072080661167 32.065 > 4 21 S 0.17793614019872 0.58333333333333 0.78072080661167 32.065 > 4 22 S 0.67793614019872 0.58333333333333 0.78072080661167 32.065 > 4 23 S 0.17793614019872 0.91666666666667 0.78072080661167 32.065 > 4 24 S 0.67793614019872 0.91666666666667 0.78072080661167 32.065 > 4 *25 S 0.18662612591055 0.08333333333333 0.06722612818103 32.065 > 5 26 S 0.68662612591055 0.08333333333333 0.06722612818103 32.065 > 5 27 S 0.18662612591055 0.41666666666667 0.06722612818103 32.065 > 5 28 S 0.68662612591055 0.41666666666667 0.06722612818103 32.065 > 5 29 S 0.18662612591055 0.75000000000000 0.06722612818103 32.065 > 5 30 S 0.68662612591055 0.75000000000000 0.06722612818103 32.065 > 5 31 S 0.31337387408946 0.25000000000000 0.93277387181897 32.065 > 6 32 S 0.81337387408946 0.25000000000000 0.93277387181897 32.065 > 6 33 S 0.31337387408946 0.58333333333333 0.93277387181897 32.065 > 6 34 S 0.81337387408946 0.58333333333333 0.93277387181897 32.065 > 6 35 S 0.31337387408946 0.91666666666667 0.93277387181897 32.065 > 6 36 S 0.81337387408946 0.91666666666667 0.93277387181897 32.065 > 6 37 S 0.43662612591054 0.08333333333333 0.43277387181897 32.065 > 7 38 S 0.93662612591054 0.08333333333333 0.43277387181897 32.065 > 7 39 S 0.43662612591054 0.41666666666667 0.43277387181897 32.065 > 7 40 S 0.93662612591054 0.41666666666667 0.43277387181897 32.065 > 7 41 S 0.43662612591054 0.75000000000000 0.43277387181897 32.065 > 7 42 S 0.93662612591054 0.75000000000000 0.43277387181897 32.065 > 7 43 S 0.06337387408945 0.25000000000000 0.56722612818103 32.065 > 8 44 S 0.56337387408945 0.25000000000000 0.56722612818103 32.065 > 8 45 S 0.06337387408945 0.58333333333333 0.56722612818103 32.065 > 8 46 S 0.56337387408945 0.58333333333333 0.56722612818103 32.065 > 8 47 S 0.06337387408945 0.91666666666667 0.56722612818103 32.065 > 8 48 S 0.56337387408945 0.91666666666667 0.56722612818103 32.065 > 8 *49 S 0.24681494172360 0.25000000000000 0.38974991960319 32.065 > 9 50 S 0.74681494172360 0.25000000000000 0.38974991960319 32.065 > 9 51 S 0.24681494172360 0.58333333333333 0.38974991960319 32.065 > 9 52 S 0.74681494172360 0.58333333333333 0.38974991960319 32.065 > 9 53 S 0.24681494172360 0.91666666666667 0.38974991960319 32.065 > 9 54 S 0.74681494172360 0.91666666666667 0.38974991960319 32.065 > 9 55 S 0.25318505827640 0.08333333333333 0.61025008039681 32.065 > 10 56 S 0.75318505827640 0.08333333333333 0.61025008039681 32.065 > 10 57 S 0.25318505827640 0.41666666666667 0.61025008039681 32.065 > 10 58 S 0.75318505827640 0.41666666666667 0.61025008039681 32.065 > 10 59 S 0.25318505827640 0.75000000000000 0.61025008039681 32.065 > 10 60 S 0.75318505827640 0.75000000000000 0.61025008039681 32.065 > 10 61 S 0.49681494172360 0.25000000000000 0.11025008039681 32.065 > 11 62 S 0.99681494172360 0.25000000000000 0.11025008039681 32.065 > 11 63 S 0.49681494172360 0.58333333333333 0.11025008039681 32.065 > 11 64 S 0.99681494172360 0.58333333333333 0.11025008039681 32.065 > 11 65 S 0.49681494172360 0.91666666666667 0.11025008039681 32.065 > 11 66 S 0.99681494172360 0.91666666666667 0.11025008039681 32.065 > 11 67 S 0.00318505827640 0.08333333333333 0.88974991960319 32.065 > 12 68 S 0.50318505827640 0.08333333333333 0.88974991960319 32.065 > 12 69 S 0.00318505827640 0.41666666666667 0.88974991960319 32.065 > 12 70 S 0.50318505827640 0.41666666666667 0.88974991960319 32.065 > 12 71 S 0.00318505827640 0.75000000000000 0.88974991960319 32.065 > 12 72 S 0.50318505827640 0.75000000000000 0.88974991960319 32.065 > 12 *73 Pr 0.13241526596319 0.08333333333333 0.45575634255256 140.908 > 13 74 Pr 0.63241526596319 0.08333333333333 0.45575634255256 140.908 > 13 75 Pr 0.13241526596319 0.41666666666667 0.45575634255256 140.908 > 13 76 Pr 0.63241526596319 0.41666666666667 0.45575634255256 140.908 > 13 77 Pr 0.13241526596319 0.75000000000000 0.45575634255256 140.908 > 13 78 Pr 0.63241526596319 0.75000000000000 0.45575634255256 140.908 > 13 79 Pr 0.36758473403681 0.25000000000000 0.54424365744744 140.908 > 14 80 Pr 0.86758473403681 0.25000000000000 0.54424365744744 140.908 > 14 81 Pr 0.36758473403681 0.58333333333333 0.54424365744744 140.908 > 14 82 Pr 0.86758473403681 0.58333333333333 0.54424365744744 140.908 > 14 83 Pr 0.36758473403681 0.91666666666667 0.54424365744744 140.908 > 14 84 Pr 0.86758473403681 0.91666666666667 0.54424365744744 140.908 > 14 85 Pr 0.38241526596319 0.08333333333333 0.04424365744744 140.908 > 15 86 Pr 0.88241526596319 0.08333333333333 0.04424365744744 140.908 > 15 87 Pr 0.38241526596319 0.41666666666667 0.04424365744744 140.908 > 15 88 Pr 0.88241526596319 0.41666666666667 0.04424365744744 140.908 > 15 89 Pr 0.38241526596319 0.75000000000000 0.04424365744744 140.908 > 15 90 Pr 0.88241526596319 0.75000000000000 0.04424365744744 140.908 > 15 91 Pr 0.11758473403681 0.25000000000000 0.95575634255256 140.908 > 16 92 Pr 0.61758473403681 0.25000000000000 0.95575634255256 140.908 > 16 93 Pr 0.11758473403681 0.58333333333333 0.95575634255256 140.908 > 16 94 Pr 0.61758473403681 0.58333333333333 0.95575634255256 140.908 > 16 95 Pr 0.11758473403681 0.91666666666667 0.95575634255256 140.908 > 16 96 Pr 0.61758473403681 0.91666666666667 0.95575634255256 140.908 > 16 *97 Pr 0.07190053752674 0.08333333333333 0.70419302260096 140.908 > 17 98 Pr 0.57190053752674 0.08333333333333 0.70419302260096 140.908 > 17 99 Pr 0.07190053752674 0.41666666666667 0.70419302260096 140.908 > 17 100 Pr 0.57190053752674 0.41666666666667 0.70419302260096 140.908 > 17 101 Pr 0.07190053752674 0.75000000000000 0.70419302260096 140.908 > 17 102 Pr 0.57190053752674 0.75000000000000 0.70419302260096 140.908 > 17 103 Pr 0.42809946247326 0.25000000000000 0.29580697739904 140.908 > 18 104 Pr 0.92809946247326 0.25000000000000 0.29580697739904 140.908 > 18 105 Pr 0.42809946247326 0.58333333333333 0.29580697739904 140.908 > 18 106 Pr 0.92809946247326 0.58333333333333 0.29580697739904 140.908 > 18 107 Pr 0.42809946247326 0.91666666666667 0.29580697739904 140.908 > 18 108 Pr 0.92809946247326 0.91666666666667 0.29580697739904 140.908 > 18 109 Pr 0.32190053752674 0.08333333333333 0.79580697739904 140.908 > 19 110 Pr 0.82190053752674 0.08333333333333 0.79580697739904 140.908 > 19 111 Pr 0.32190053752674 0.41666666666667 0.79580697739904 140.908 > 19 112 Pr 0.82190053752674 0.41666666666667 0.79580697739904 140.908 > 19 113 Pr 0.32190053752674 0.75000000000000 0.79580697739904 140.908 > 19 114 Pr 0.82190053752674 0.75000000000000 0.79580697739904 140.908 > 19 115 Pr 0.17809946247326 0.25000000000000 0.20419302260096 140.908 > 20 116 Pr 0.67809946247326 0.25000000000000 0.20419302260096 140.908 > 20 117 Pr 0.17809946247326 0.58333333333333 0.20419302260096 140.908 > 20 118 Pr 0.67809946247326 0.58333333333333 0.20419302260096 140.908 > 20 119 Pr 0.17809946247326 0.91666666666667 0.20419302260096 140.908 > 20 120 Pr 0.67809946247326 0.91666666666667 0.20419302260096 140.908 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3497254 0.0000000 0.0000000 0.0000000 8.6093779 0.0000000 0.0000000 0.0000000 9.1237498 -------------------------- Born effective charges -------------------------- 1 S -2.6116522 0.0000000 0.3113889 0.0000000 -3.2138239 0.0000000 0.4159054 0.0000000 -2.2452746 2 S -2.6116522 0.0000000 0.3113889 0.0000000 -3.2138239 0.0000000 0.4159054 0.0000000 -2.2452746 3 S -2.6116522 0.0000000 -0.3113889 0.0000000 -3.2138239 0.0000000 -0.4159054 0.0000000 -2.2452746 4 S -2.6116522 0.0000000 -0.3113889 0.0000000 -3.2138239 0.0000000 -0.4159054 0.0000000 -2.2452746 5 S -2.1118984 0.0000000 -0.2299987 0.0000000 -3.1332685 0.0000000 -0.3806972 0.0000000 -2.9490790 6 S -2.1118984 0.0000000 -0.2299987 0.0000000 -3.1332685 0.0000000 -0.3806972 0.0000000 -2.9490790 7 S -2.1118984 0.0000000 0.2299987 0.0000000 -3.1332685 0.0000000 0.3806972 0.0000000 -2.9490790 8 S -2.1118984 0.0000000 0.2299987 0.0000000 -3.1332685 0.0000000 0.3806972 0.0000000 -2.9490790 9 S -2.9180717 0.0000000 -0.0371934 0.0000000 -2.2828407 0.0000000 0.4691629 0.0000000 -3.0097730 10 S -2.9180717 0.0000000 -0.0371934 0.0000000 -2.2828407 0.0000000 0.4691629 0.0000000 -3.0097730 11 S -2.9180717 0.0000000 0.0371934 0.0000000 -2.2828407 0.0000000 -0.4691629 0.0000000 -3.0097730 12 S -2.9180717 0.0000000 0.0371934 0.0000000 -2.2828407 0.0000000 -0.4691629 0.0000000 -3.0097730 13 Pr 3.9342950 0.0000000 0.1119933 0.0000000 3.9881605 0.0000000 -0.3705233 0.0000000 4.1923772 14 Pr 3.9342950 0.0000000 0.1119933 0.0000000 3.9881605 0.0000000 -0.3705233 0.0000000 4.1923772 15 Pr 3.9342950 0.0000000 -0.1119933 0.0000000 3.9881605 0.0000000 0.3705233 0.0000000 4.1923772 16 Pr 3.9342950 0.0000000 -0.1119933 0.0000000 3.9881605 0.0000000 0.3705233 0.0000000 4.1923772 17 Pr 3.7073273 0.0000000 0.0347526 0.0000000 4.6417725 0.0000000 -0.1174589 0.0000000 4.0117494 18 Pr 3.7073273 0.0000000 0.0347526 0.0000000 4.6417725 0.0000000 -0.1174589 0.0000000 4.0117494 19 Pr 3.7073273 0.0000000 -0.0347526 0.0000000 4.6417725 0.0000000 0.1174589 0.0000000 4.0117494 20 Pr 3.7073273 0.0000000 -0.0347526 0.0000000 4.6417725 0.0000000 0.1174589 0.0000000 4.0117494 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.179 Solver_block: 200 / 320 - Time: 2.213 Solver_block: 300 / 320 - Time: 2.150 Solver_block: 320 / 320 - Time: 0.526 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.146 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:13:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:13:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.437023820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.047088499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.542862360000004 Atomic positions (fractional): 1 S 0.14412771960257 0.25000000000000 0.28072080661167 32.065 2 S 0.85587228039743 0.75000000000000 0.71927919338833 32.065 3 S 0.64412771960257 0.25000000000000 0.21927919338833 32.065 4 S 0.35587228039743 0.75000000000000 0.78072080661167 32.065 5 S 0.37325225182109 0.25000000000000 0.06722612818103 32.065 6 S 0.62674774817891 0.75000000000000 0.93277387181897 32.065 7 S 0.87325225182109 0.25000000000000 0.43277387181897 32.065 8 S 0.12674774817891 0.75000000000000 0.56722612818103 32.065 9 S 0.49362988344720 0.75000000000000 0.38974991960319 32.065 10 S 0.50637011655280 0.25000000000000 0.61025008039681 32.065 11 S 0.99362988344720 0.75000000000000 0.11025008039681 32.065 12 S 0.00637011655280 0.25000000000000 0.88974991960319 32.065 13 Pr 0.26483053192639 0.25000000000000 0.45575634255256 140.908 14 Pr 0.73516946807361 0.75000000000000 0.54424365744744 140.908 15 Pr 0.76483053192639 0.25000000000000 0.04424365744744 140.908 16 Pr 0.23516946807361 0.75000000000000 0.95575634255256 140.908 17 Pr 0.14380107505348 0.25000000000000 0.70419302260096 140.908 18 Pr 0.85619892494652 0.75000000000000 0.29580697739904 140.908 19 Pr 0.64380107505348 0.25000000000000 0.79580697739904 140.908 20 Pr 0.35619892494652 0.75000000000000 0.20419302260096 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.874047640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.141265499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.542862360000004 Atomic positions (fractional): 1 S 0.07206385980128 0.08333333333333 0.28072080661167 32.065 > 1 2 S 0.57206385980128 0.08333333333333 0.28072080661167 32.065 > 1 3 S 0.07206385980128 0.41666666666667 0.28072080661167 32.065 > 1 4 S 0.57206385980128 0.41666666666667 0.28072080661167 32.065 > 1 5 S 0.07206385980128 0.75000000000000 0.28072080661167 32.065 > 1 6 S 0.57206385980128 0.75000000000000 0.28072080661167 32.065 > 1 7 S 0.42793614019872 0.25000000000000 0.71927919338833 32.065 > 7 8 S 0.92793614019872 0.25000000000000 0.71927919338833 32.065 > 7 9 S 0.42793614019872 0.58333333333333 0.71927919338833 32.065 > 7 10 S 0.92793614019872 0.58333333333333 0.71927919338833 32.065 > 7 11 S 0.42793614019872 0.91666666666667 0.71927919338833 32.065 > 7 12 S 0.92793614019872 0.91666666666667 0.71927919338833 32.065 > 7 13 S 0.32206385980128 0.08333333333333 0.21927919338833 32.065 > 13 14 S 0.82206385980128 0.08333333333333 0.21927919338833 32.065 > 13 15 S 0.32206385980128 0.41666666666667 0.21927919338833 32.065 > 13 16 S 0.82206385980128 0.41666666666667 0.21927919338833 32.065 > 13 17 S 0.32206385980128 0.75000000000000 0.21927919338833 32.065 > 13 18 S 0.82206385980128 0.75000000000000 0.21927919338833 32.065 > 13 19 S 0.17793614019872 0.25000000000000 0.78072080661167 32.065 > 19 20 S 0.67793614019872 0.25000000000000 0.78072080661167 32.065 > 19 21 S 0.17793614019872 0.58333333333333 0.78072080661167 32.065 > 19 22 S 0.67793614019872 0.58333333333333 0.78072080661167 32.065 > 19 23 S 0.17793614019872 0.91666666666667 0.78072080661167 32.065 > 19 24 S 0.67793614019872 0.91666666666667 0.78072080661167 32.065 > 19 25 S 0.18662612591055 0.08333333333333 0.06722612818103 32.065 > 25 26 S 0.68662612591055 0.08333333333333 0.06722612818103 32.065 > 25 27 S 0.18662612591055 0.41666666666667 0.06722612818103 32.065 > 25 28 S 0.68662612591055 0.41666666666667 0.06722612818103 32.065 > 25 29 S 0.18662612591055 0.75000000000000 0.06722612818103 32.065 > 25 30 S 0.68662612591055 0.75000000000000 0.06722612818103 32.065 > 25 31 S 0.31337387408946 0.25000000000000 0.93277387181897 32.065 > 31 32 S 0.81337387408946 0.25000000000000 0.93277387181897 32.065 > 31 33 S 0.31337387408946 0.58333333333333 0.93277387181897 32.065 > 31 34 S 0.81337387408946 0.58333333333333 0.93277387181897 32.065 > 31 35 S 0.31337387408946 0.91666666666667 0.93277387181897 32.065 > 31 36 S 0.81337387408946 0.91666666666667 0.93277387181897 32.065 > 31 37 S 0.43662612591054 0.08333333333333 0.43277387181897 32.065 > 37 38 S 0.93662612591054 0.08333333333333 0.43277387181897 32.065 > 37 39 S 0.43662612591054 0.41666666666667 0.43277387181897 32.065 > 37 40 S 0.93662612591054 0.41666666666667 0.43277387181897 32.065 > 37 41 S 0.43662612591054 0.75000000000000 0.43277387181897 32.065 > 37 42 S 0.93662612591054 0.75000000000000 0.43277387181897 32.065 > 37 43 S 0.06337387408945 0.25000000000000 0.56722612818103 32.065 > 43 44 S 0.56337387408945 0.25000000000000 0.56722612818103 32.065 > 43 45 S 0.06337387408945 0.58333333333333 0.56722612818103 32.065 > 43 46 S 0.56337387408945 0.58333333333333 0.56722612818103 32.065 > 43 47 S 0.06337387408945 0.91666666666667 0.56722612818103 32.065 > 43 48 S 0.56337387408945 0.91666666666667 0.56722612818103 32.065 > 43 49 S 0.24681494172360 0.25000000000000 0.38974991960319 32.065 > 49 50 S 0.74681494172360 0.25000000000000 0.38974991960319 32.065 > 49 51 S 0.24681494172360 0.58333333333333 0.38974991960319 32.065 > 49 52 S 0.74681494172360 0.58333333333333 0.38974991960319 32.065 > 49 53 S 0.24681494172360 0.91666666666667 0.38974991960319 32.065 > 49 54 S 0.74681494172360 0.91666666666667 0.38974991960319 32.065 > 49 55 S 0.25318505827640 0.08333333333333 0.61025008039681 32.065 > 55 56 S 0.75318505827640 0.08333333333333 0.61025008039681 32.065 > 55 57 S 0.25318505827640 0.41666666666667 0.61025008039681 32.065 > 55 58 S 0.75318505827640 0.41666666666667 0.61025008039681 32.065 > 55 59 S 0.25318505827640 0.75000000000000 0.61025008039681 32.065 > 55 60 S 0.75318505827640 0.75000000000000 0.61025008039681 32.065 > 55 61 S 0.49681494172360 0.25000000000000 0.11025008039681 32.065 > 61 62 S 0.99681494172360 0.25000000000000 0.11025008039681 32.065 > 61 63 S 0.49681494172360 0.58333333333333 0.11025008039681 32.065 > 61 64 S 0.99681494172360 0.58333333333333 0.11025008039681 32.065 > 61 65 S 0.49681494172360 0.91666666666667 0.11025008039681 32.065 > 61 66 S 0.99681494172360 0.91666666666667 0.11025008039681 32.065 > 61 67 S 0.00318505827640 0.08333333333333 0.88974991960319 32.065 > 67 68 S 0.50318505827640 0.08333333333333 0.88974991960319 32.065 > 67 69 S 0.00318505827640 0.41666666666667 0.88974991960319 32.065 > 67 70 S 0.50318505827640 0.41666666666667 0.88974991960319 32.065 > 67 71 S 0.00318505827640 0.75000000000000 0.88974991960319 32.065 > 67 72 S 0.50318505827640 0.75000000000000 0.88974991960319 32.065 > 67 73 Pr 0.13241526596319 0.08333333333333 0.45575634255256 140.908 > 73 74 Pr 0.63241526596319 0.08333333333333 0.45575634255256 140.908 > 73 75 Pr 0.13241526596319 0.41666666666667 0.45575634255256 140.908 > 73 76 Pr 0.63241526596319 0.41666666666667 0.45575634255256 140.908 > 73 77 Pr 0.13241526596319 0.75000000000000 0.45575634255256 140.908 > 73 78 Pr 0.63241526596319 0.75000000000000 0.45575634255256 140.908 > 73 79 Pr 0.36758473403681 0.25000000000000 0.54424365744744 140.908 > 79 80 Pr 0.86758473403681 0.25000000000000 0.54424365744744 140.908 > 79 81 Pr 0.36758473403681 0.58333333333333 0.54424365744744 140.908 > 79 82 Pr 0.86758473403681 0.58333333333333 0.54424365744744 140.908 > 79 83 Pr 0.36758473403681 0.91666666666667 0.54424365744744 140.908 > 79 84 Pr 0.86758473403681 0.91666666666667 0.54424365744744 140.908 > 79 85 Pr 0.38241526596319 0.08333333333333 0.04424365744744 140.908 > 85 86 Pr 0.88241526596319 0.08333333333333 0.04424365744744 140.908 > 85 87 Pr 0.38241526596319 0.41666666666667 0.04424365744744 140.908 > 85 88 Pr 0.88241526596319 0.41666666666667 0.04424365744744 140.908 > 85 89 Pr 0.38241526596319 0.75000000000000 0.04424365744744 140.908 > 85 90 Pr 0.88241526596319 0.75000000000000 0.04424365744744 140.908 > 85 91 Pr 0.11758473403681 0.25000000000000 0.95575634255256 140.908 > 91 92 Pr 0.61758473403681 0.25000000000000 0.95575634255256 140.908 > 91 93 Pr 0.11758473403681 0.58333333333333 0.95575634255256 140.908 > 91 94 Pr 0.61758473403681 0.58333333333333 0.95575634255256 140.908 > 91 95 Pr 0.11758473403681 0.91666666666667 0.95575634255256 140.908 > 91 96 Pr 0.61758473403681 0.91666666666667 0.95575634255256 140.908 > 91 97 Pr 0.07190053752674 0.08333333333333 0.70419302260096 140.908 > 97 98 Pr 0.57190053752674 0.08333333333333 0.70419302260096 140.908 > 97 99 Pr 0.07190053752674 0.41666666666667 0.70419302260096 140.908 > 97 100 Pr 0.57190053752674 0.41666666666667 0.70419302260096 140.908 > 97 101 Pr 0.07190053752674 0.75000000000000 0.70419302260096 140.908 > 97 102 Pr 0.57190053752674 0.75000000000000 0.70419302260096 140.908 > 97 103 Pr 0.42809946247326 0.25000000000000 0.29580697739904 140.908 > 103 104 Pr 0.92809946247326 0.25000000000000 0.29580697739904 140.908 > 103 105 Pr 0.42809946247326 0.58333333333333 0.29580697739904 140.908 > 103 106 Pr 0.92809946247326 0.58333333333333 0.29580697739904 140.908 > 103 107 Pr 0.42809946247326 0.91666666666667 0.29580697739904 140.908 > 103 108 Pr 0.92809946247326 0.91666666666667 0.29580697739904 140.908 > 103 109 Pr 0.32190053752674 0.08333333333333 0.79580697739904 140.908 > 109 110 Pr 0.82190053752674 0.08333333333333 0.79580697739904 140.908 > 109 111 Pr 0.32190053752674 0.41666666666667 0.79580697739904 140.908 > 109 112 Pr 0.82190053752674 0.41666666666667 0.79580697739904 140.908 > 109 113 Pr 0.32190053752674 0.75000000000000 0.79580697739904 140.908 > 109 114 Pr 0.82190053752674 0.75000000000000 0.79580697739904 140.908 > 109 115 Pr 0.17809946247326 0.25000000000000 0.20419302260096 140.908 > 115 116 Pr 0.67809946247326 0.25000000000000 0.20419302260096 140.908 > 115 117 Pr 0.17809946247326 0.58333333333333 0.20419302260096 140.908 > 115 118 Pr 0.67809946247326 0.58333333333333 0.20419302260096 140.908 > 115 119 Pr 0.17809946247326 0.91666666666667 0.20419302260096 140.908 > 115 120 Pr 0.67809946247326 0.91666666666667 0.20419302260096 140.908 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3497254 0.0000000 0.0000000 0.0000000 8.6093779 0.0000000 0.0000000 0.0000000 9.1237498 -------------------------- Born effective charges -------------------------- 1 S -2.6116522 0.0000000 0.3113889 0.0000000 -3.2138239 0.0000000 0.4159054 0.0000000 -2.2452746 2 S -2.6116522 0.0000000 0.3113889 0.0000000 -3.2138239 0.0000000 0.4159054 0.0000000 -2.2452746 3 S -2.6116522 0.0000000 -0.3113889 0.0000000 -3.2138239 0.0000000 -0.4159054 0.0000000 -2.2452746 4 S -2.6116522 0.0000000 -0.3113889 0.0000000 -3.2138239 0.0000000 -0.4159054 0.0000000 -2.2452746 5 S -2.1118984 0.0000000 -0.2299987 0.0000000 -3.1332685 0.0000000 -0.3806972 0.0000000 -2.9490790 6 S -2.1118984 0.0000000 -0.2299987 0.0000000 -3.1332685 0.0000000 -0.3806972 0.0000000 -2.9490790 7 S -2.1118984 0.0000000 0.2299987 0.0000000 -3.1332685 0.0000000 0.3806972 0.0000000 -2.9490790 8 S -2.1118984 0.0000000 0.2299987 0.0000000 -3.1332685 0.0000000 0.3806972 0.0000000 -2.9490790 9 S -2.9180717 0.0000000 -0.0371934 0.0000000 -2.2828407 0.0000000 0.4691629 0.0000000 -3.0097730 10 S -2.9180717 0.0000000 -0.0371934 0.0000000 -2.2828407 0.0000000 0.4691629 0.0000000 -3.0097730 11 S -2.9180717 0.0000000 0.0371934 0.0000000 -2.2828407 0.0000000 -0.4691629 0.0000000 -3.0097730 12 S -2.9180717 0.0000000 0.0371934 0.0000000 -2.2828407 0.0000000 -0.4691629 0.0000000 -3.0097730 13 Pr 3.9342950 0.0000000 0.1119933 0.0000000 3.9881605 0.0000000 -0.3705233 0.0000000 4.1923772 14 Pr 3.9342950 0.0000000 0.1119933 0.0000000 3.9881605 0.0000000 -0.3705233 0.0000000 4.1923772 15 Pr 3.9342950 0.0000000 -0.1119933 0.0000000 3.9881605 0.0000000 0.3705233 0.0000000 4.1923772 16 Pr 3.9342950 0.0000000 -0.1119933 0.0000000 3.9881605 0.0000000 0.3705233 0.0000000 4.1923772 17 Pr 3.7073273 0.0000000 0.0347526 0.0000000 4.6417725 0.0000000 -0.1174589 0.0000000 4.0117494 18 Pr 3.7073273 0.0000000 0.0347526 0.0000000 4.6417725 0.0000000 -0.1174589 0.0000000 4.0117494 19 Pr 3.7073273 0.0000000 -0.0347526 0.0000000 4.6417725 0.0000000 0.1174589 0.0000000 4.0117494 20 Pr 3.7073273 0.0000000 -0.0347526 0.0000000 4.6417725 0.0000000 0.1174589 0.0000000 4.0117494 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:13:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:13:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.437023820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.047088499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.542862360000004 Atomic positions (fractional): 1 S 0.14412771960257 0.25000000000000 0.28072080661167 32.065 2 S 0.85587228039743 0.75000000000000 0.71927919338833 32.065 3 S 0.64412771960257 0.25000000000000 0.21927919338833 32.065 4 S 0.35587228039743 0.75000000000000 0.78072080661167 32.065 5 S 0.37325225182109 0.25000000000000 0.06722612818103 32.065 6 S 0.62674774817891 0.75000000000000 0.93277387181897 32.065 7 S 0.87325225182109 0.25000000000000 0.43277387181897 32.065 8 S 0.12674774817891 0.75000000000000 0.56722612818103 32.065 9 S 0.49362988344720 0.75000000000000 0.38974991960319 32.065 10 S 0.50637011655280 0.25000000000000 0.61025008039681 32.065 11 S 0.99362988344720 0.75000000000000 0.11025008039681 32.065 12 S 0.00637011655280 0.25000000000000 0.88974991960319 32.065 13 Pr 0.26483053192639 0.25000000000000 0.45575634255256 140.908 14 Pr 0.73516946807361 0.75000000000000 0.54424365744744 140.908 15 Pr 0.76483053192639 0.25000000000000 0.04424365744744 140.908 16 Pr 0.23516946807361 0.75000000000000 0.95575634255256 140.908 17 Pr 0.14380107505348 0.25000000000000 0.70419302260096 140.908 18 Pr 0.85619892494652 0.75000000000000 0.29580697739904 140.908 19 Pr 0.64380107505348 0.25000000000000 0.79580697739904 140.908 20 Pr 0.35619892494652 0.75000000000000 0.20419302260096 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.874047640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.141265499999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.542862360000004 Atomic positions (fractional): 1 S 0.07206385980128 0.08333333333333 0.28072080661167 32.065 > 1 2 S 0.57206385980128 0.08333333333333 0.28072080661167 32.065 > 1 3 S 0.07206385980128 0.41666666666667 0.28072080661167 32.065 > 1 4 S 0.57206385980128 0.41666666666667 0.28072080661167 32.065 > 1 5 S 0.07206385980128 0.75000000000000 0.28072080661167 32.065 > 1 6 S 0.57206385980128 0.75000000000000 0.28072080661167 32.065 > 1 7 S 0.42793614019872 0.25000000000000 0.71927919338833 32.065 > 7 8 S 0.92793614019872 0.25000000000000 0.71927919338833 32.065 > 7 9 S 0.42793614019872 0.58333333333333 0.71927919338833 32.065 > 7 10 S 0.92793614019872 0.58333333333333 0.71927919338833 32.065 > 7 11 S 0.42793614019872 0.91666666666667 0.71927919338833 32.065 > 7 12 S 0.92793614019872 0.91666666666667 0.71927919338833 32.065 > 7 13 S 0.32206385980128 0.08333333333333 0.21927919338833 32.065 > 13 14 S 0.82206385980128 0.08333333333333 0.21927919338833 32.065 > 13 15 S 0.32206385980128 0.41666666666667 0.21927919338833 32.065 > 13 16 S 0.82206385980128 0.41666666666667 0.21927919338833 32.065 > 13 17 S 0.32206385980128 0.75000000000000 0.21927919338833 32.065 > 13 18 S 0.82206385980128 0.75000000000000 0.21927919338833 32.065 > 13 19 S 0.17793614019872 0.25000000000000 0.78072080661167 32.065 > 19 20 S 0.67793614019872 0.25000000000000 0.78072080661167 32.065 > 19 21 S 0.17793614019872 0.58333333333333 0.78072080661167 32.065 > 19 22 S 0.67793614019872 0.58333333333333 0.78072080661167 32.065 > 19 23 S 0.17793614019872 0.91666666666667 0.78072080661167 32.065 > 19 24 S 0.67793614019872 0.91666666666667 0.78072080661167 32.065 > 19 25 S 0.18662612591055 0.08333333333333 0.06722612818103 32.065 > 25 26 S 0.68662612591055 0.08333333333333 0.06722612818103 32.065 > 25 27 S 0.18662612591055 0.41666666666667 0.06722612818103 32.065 > 25 28 S 0.68662612591055 0.41666666666667 0.06722612818103 32.065 > 25 29 S 0.18662612591055 0.75000000000000 0.06722612818103 32.065 > 25 30 S 0.68662612591055 0.75000000000000 0.06722612818103 32.065 > 25 31 S 0.31337387408946 0.25000000000000 0.93277387181897 32.065 > 31 32 S 0.81337387408946 0.25000000000000 0.93277387181897 32.065 > 31 33 S 0.31337387408946 0.58333333333333 0.93277387181897 32.065 > 31 34 S 0.81337387408946 0.58333333333333 0.93277387181897 32.065 > 31 35 S 0.31337387408946 0.91666666666667 0.93277387181897 32.065 > 31 36 S 0.81337387408946 0.91666666666667 0.93277387181897 32.065 > 31 37 S 0.43662612591054 0.08333333333333 0.43277387181897 32.065 > 37 38 S 0.93662612591054 0.08333333333333 0.43277387181897 32.065 > 37 39 S 0.43662612591054 0.41666666666667 0.43277387181897 32.065 > 37 40 S 0.93662612591054 0.41666666666667 0.43277387181897 32.065 > 37 41 S 0.43662612591054 0.75000000000000 0.43277387181897 32.065 > 37 42 S 0.93662612591054 0.75000000000000 0.43277387181897 32.065 > 37 43 S 0.06337387408945 0.25000000000000 0.56722612818103 32.065 > 43 44 S 0.56337387408945 0.25000000000000 0.56722612818103 32.065 > 43 45 S 0.06337387408945 0.58333333333333 0.56722612818103 32.065 > 43 46 S 0.56337387408945 0.58333333333333 0.56722612818103 32.065 > 43 47 S 0.06337387408945 0.91666666666667 0.56722612818103 32.065 > 43 48 S 0.56337387408945 0.91666666666667 0.56722612818103 32.065 > 43 49 S 0.24681494172360 0.25000000000000 0.38974991960319 32.065 > 49 50 S 0.74681494172360 0.25000000000000 0.38974991960319 32.065 > 49 51 S 0.24681494172360 0.58333333333333 0.38974991960319 32.065 > 49 52 S 0.74681494172360 0.58333333333333 0.38974991960319 32.065 > 49 53 S 0.24681494172360 0.91666666666667 0.38974991960319 32.065 > 49 54 S 0.74681494172360 0.91666666666667 0.38974991960319 32.065 > 49 55 S 0.25318505827640 0.08333333333333 0.61025008039681 32.065 > 55 56 S 0.75318505827640 0.08333333333333 0.61025008039681 32.065 > 55 57 S 0.25318505827640 0.41666666666667 0.61025008039681 32.065 > 55 58 S 0.75318505827640 0.41666666666667 0.61025008039681 32.065 > 55 59 S 0.25318505827640 0.75000000000000 0.61025008039681 32.065 > 55 60 S 0.75318505827640 0.75000000000000 0.61025008039681 32.065 > 55 61 S 0.49681494172360 0.25000000000000 0.11025008039681 32.065 > 61 62 S 0.99681494172360 0.25000000000000 0.11025008039681 32.065 > 61 63 S 0.49681494172360 0.58333333333333 0.11025008039681 32.065 > 61 64 S 0.99681494172360 0.58333333333333 0.11025008039681 32.065 > 61 65 S 0.49681494172360 0.91666666666667 0.11025008039681 32.065 > 61 66 S 0.99681494172360 0.91666666666667 0.11025008039681 32.065 > 61 67 S 0.00318505827640 0.08333333333333 0.88974991960319 32.065 > 67 68 S 0.50318505827640 0.08333333333333 0.88974991960319 32.065 > 67 69 S 0.00318505827640 0.41666666666667 0.88974991960319 32.065 > 67 70 S 0.50318505827640 0.41666666666667 0.88974991960319 32.065 > 67 71 S 0.00318505827640 0.75000000000000 0.88974991960319 32.065 > 67 72 S 0.50318505827640 0.75000000000000 0.88974991960319 32.065 > 67 73 Pr 0.13241526596319 0.08333333333333 0.45575634255256 140.908 > 73 74 Pr 0.63241526596319 0.08333333333333 0.45575634255256 140.908 > 73 75 Pr 0.13241526596319 0.41666666666667 0.45575634255256 140.908 > 73 76 Pr 0.63241526596319 0.41666666666667 0.45575634255256 140.908 > 73 77 Pr 0.13241526596319 0.75000000000000 0.45575634255256 140.908 > 73 78 Pr 0.63241526596319 0.75000000000000 0.45575634255256 140.908 > 73 79 Pr 0.36758473403681 0.25000000000000 0.54424365744744 140.908 > 79 80 Pr 0.86758473403681 0.25000000000000 0.54424365744744 140.908 > 79 81 Pr 0.36758473403681 0.58333333333333 0.54424365744744 140.908 > 79 82 Pr 0.86758473403681 0.58333333333333 0.54424365744744 140.908 > 79 83 Pr 0.36758473403681 0.91666666666667 0.54424365744744 140.908 > 79 84 Pr 0.86758473403681 0.91666666666667 0.54424365744744 140.908 > 79 85 Pr 0.38241526596319 0.08333333333333 0.04424365744744 140.908 > 85 86 Pr 0.88241526596319 0.08333333333333 0.04424365744744 140.908 > 85 87 Pr 0.38241526596319 0.41666666666667 0.04424365744744 140.908 > 85 88 Pr 0.88241526596319 0.41666666666667 0.04424365744744 140.908 > 85 89 Pr 0.38241526596319 0.75000000000000 0.04424365744744 140.908 > 85 90 Pr 0.88241526596319 0.75000000000000 0.04424365744744 140.908 > 85 91 Pr 0.11758473403681 0.25000000000000 0.95575634255256 140.908 > 91 92 Pr 0.61758473403681 0.25000000000000 0.95575634255256 140.908 > 91 93 Pr 0.11758473403681 0.58333333333333 0.95575634255256 140.908 > 91 94 Pr 0.61758473403681 0.58333333333333 0.95575634255256 140.908 > 91 95 Pr 0.11758473403681 0.91666666666667 0.95575634255256 140.908 > 91 96 Pr 0.61758473403681 0.91666666666667 0.95575634255256 140.908 > 91 97 Pr 0.07190053752674 0.08333333333333 0.70419302260096 140.908 > 97 98 Pr 0.57190053752674 0.08333333333333 0.70419302260096 140.908 > 97 99 Pr 0.07190053752674 0.41666666666667 0.70419302260096 140.908 > 97 100 Pr 0.57190053752674 0.41666666666667 0.70419302260096 140.908 > 97 101 Pr 0.07190053752674 0.75000000000000 0.70419302260096 140.908 > 97 102 Pr 0.57190053752674 0.75000000000000 0.70419302260096 140.908 > 97 103 Pr 0.42809946247326 0.25000000000000 0.29580697739904 140.908 > 103 104 Pr 0.92809946247326 0.25000000000000 0.29580697739904 140.908 > 103 105 Pr 0.42809946247326 0.58333333333333 0.29580697739904 140.908 > 103 106 Pr 0.92809946247326 0.58333333333333 0.29580697739904 140.908 > 103 107 Pr 0.42809946247326 0.91666666666667 0.29580697739904 140.908 > 103 108 Pr 0.92809946247326 0.91666666666667 0.29580697739904 140.908 > 103 109 Pr 0.32190053752674 0.08333333333333 0.79580697739904 140.908 > 109 110 Pr 0.82190053752674 0.08333333333333 0.79580697739904 140.908 > 109 111 Pr 0.32190053752674 0.41666666666667 0.79580697739904 140.908 > 109 112 Pr 0.82190053752674 0.41666666666667 0.79580697739904 140.908 > 109 113 Pr 0.32190053752674 0.75000000000000 0.79580697739904 140.908 > 109 114 Pr 0.82190053752674 0.75000000000000 0.79580697739904 140.908 > 109 115 Pr 0.17809946247326 0.25000000000000 0.20419302260096 140.908 > 115 116 Pr 0.67809946247326 0.25000000000000 0.20419302260096 140.908 > 115 117 Pr 0.17809946247326 0.58333333333333 0.20419302260096 140.908 > 115 118 Pr 0.67809946247326 0.58333333333333 0.20419302260096 140.908 > 115 119 Pr 0.17809946247326 0.91666666666667 0.20419302260096 140.908 > 115 120 Pr 0.67809946247326 0.91666666666667 0.20419302260096 140.908 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.3497254 0.0000000 0.0000000 0.0000000 8.6093779 0.0000000 0.0000000 0.0000000 9.1237498 -------------------------- Born effective charges -------------------------- 1 S -2.6116522 0.0000000 0.3113889 0.0000000 -3.2138239 0.0000000 0.4159054 0.0000000 -2.2452746 2 S -2.6116522 0.0000000 0.3113889 0.0000000 -3.2138239 0.0000000 0.4159054 0.0000000 -2.2452746 3 S -2.6116522 0.0000000 -0.3113889 0.0000000 -3.2138239 0.0000000 -0.4159054 0.0000000 -2.2452746 4 S -2.6116522 0.0000000 -0.3113889 0.0000000 -3.2138239 0.0000000 -0.4159054 0.0000000 -2.2452746 5 S -2.1118984 0.0000000 -0.2299987 0.0000000 -3.1332685 0.0000000 -0.3806972 0.0000000 -2.9490790 6 S -2.1118984 0.0000000 -0.2299987 0.0000000 -3.1332685 0.0000000 -0.3806972 0.0000000 -2.9490790 7 S -2.1118984 0.0000000 0.2299987 0.0000000 -3.1332685 0.0000000 0.3806972 0.0000000 -2.9490790 8 S -2.1118984 0.0000000 0.2299987 0.0000000 -3.1332685 0.0000000 0.3806972 0.0000000 -2.9490790 9 S -2.9180717 0.0000000 -0.0371934 0.0000000 -2.2828407 0.0000000 0.4691629 0.0000000 -3.0097730 10 S -2.9180717 0.0000000 -0.0371934 0.0000000 -2.2828407 0.0000000 0.4691629 0.0000000 -3.0097730 11 S -2.9180717 0.0000000 0.0371934 0.0000000 -2.2828407 0.0000000 -0.4691629 0.0000000 -3.0097730 12 S -2.9180717 0.0000000 0.0371934 0.0000000 -2.2828407 0.0000000 -0.4691629 0.0000000 -3.0097730 13 Pr 3.9342950 0.0000000 0.1119933 0.0000000 3.9881605 0.0000000 -0.3705233 0.0000000 4.1923772 14 Pr 3.9342950 0.0000000 0.1119933 0.0000000 3.9881605 0.0000000 -0.3705233 0.0000000 4.1923772 15 Pr 3.9342950 0.0000000 -0.1119933 0.0000000 3.9881605 0.0000000 0.3705233 0.0000000 4.1923772 16 Pr 3.9342950 0.0000000 -0.1119933 0.0000000 3.9881605 0.0000000 0.3705233 0.0000000 4.1923772 17 Pr 3.7073273 0.0000000 0.0347526 0.0000000 4.6417725 0.0000000 -0.1174589 0.0000000 4.0117494 18 Pr 3.7073273 0.0000000 0.0347526 0.0000000 4.6417725 0.0000000 -0.1174589 0.0000000 4.0117494 19 Pr 3.7073273 0.0000000 -0.0347526 0.0000000 4.6417725 0.0000000 0.1174589 0.0000000 4.0117494 20 Pr 3.7073273 0.0000000 -0.0347526 0.0000000 4.6417725 0.0000000 0.1174589 0.0000000 4.0117494 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 12 3 ] 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: 0.53, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.375 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 5.759 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 6.095 ( 0.000 0.000 0.000) 0.000 6.133 ( 0.000 0.000 0.000) 0.000 6.249 ( 0.000 0.000 0.000) 0.000 6.294 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.498 ( 0.000 0.000 0.000) 0.000 6.569 ( 0.000 0.000 0.000) 0.000 6.610 ( 0.000 0.000 0.000) 0.000 6.616 ( 0.000 0.000 0.000) 0.000 6.627 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.923 ( 0.000 0.000 0.000) 0.000 7.003 ( 0.000 0.000 0.000) 0.000 7.107 ( 0.000 0.000 0.000) 0.000 7.187 ( 0.000 0.000 0.000) 0.000 7.193 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.454 ( 0.000 0.000 0.000) 0.000 8.227 ( 0.000 0.000 0.000) 0.000 8.402 ( 0.000 0.000 0.000) 0.000 8.454 ( 0.000 0.000 0.000) 0.000 8.644 ( 0.000 0.000 0.000) 0.000 8.724 ( 0.000 0.000 0.000) 0.000 9.154 ( 0.000 0.000 0.000) 0.000 9.546 ( 0.000 0.000 0.000) 0.000 9.549 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 26.763 0.000 0.000) 26.763 0.571 ( 29.202 0.000 0.000) 29.202 0.899 ( 45.921 0.000 0.000) 45.921 1.610 ( 3.147 0.000 0.000) 3.147 1.611 ( 7.242 0.000 0.000) 7.242 1.734 ( 2.350 0.000 0.000) 2.350 1.824 ( 7.941 0.000 0.000) 7.941 2.290 ( -7.482 0.000 0.000) 7.482 2.426 ( -4.918 0.000 0.000) 4.918 2.461 ( 3.089 0.000 0.000) 3.089 2.500 ( -2.901 0.000 0.000) 2.901 2.605 ( -4.974 0.000 0.000) 4.974 2.622 ( 8.290 0.000 0.000) 8.290 2.824 ( -3.082 0.000 0.000) 3.082 2.868 ( -4.392 0.000 0.000) 4.392 2.898 ( -2.509 0.000 0.000) 2.509 3.010 ( 11.071 0.000 0.000) 11.071 3.333 ( -0.281 0.000 0.000) 0.281 3.636 ( -7.577 0.000 0.000) 7.577 3.706 ( 6.837 0.000 0.000) 6.837 4.004 ( -5.858 0.000 0.000) 5.858 4.398 ( 1.899 0.000 0.000) 1.899 4.595 ( -6.722 0.000 0.000) 6.722 4.620 ( -4.819 0.000 0.000) 4.819 5.145 ( -0.436 0.000 0.000) 0.436 5.298 ( -12.808 0.000 0.000) 12.808 5.483 ( -13.612 0.000 0.000) 13.612 5.647 ( -6.936 0.000 0.000) 6.936 5.801 ( 2.255 0.000 0.000) 2.255 5.870 ( -0.898 0.000 0.000) 0.898 5.872 ( 5.314 0.000 0.000) 5.314 5.932 ( -1.827 0.000 0.000) 1.827 5.936 ( -2.101 0.000 0.000) 2.101 6.113 ( -2.249 0.000 0.000) 2.249 6.238 ( -5.863 0.000 0.000) 5.863 6.292 ( 3.864 0.000 0.000) 3.864 6.331 ( 3.069 0.000 0.000) 3.069 6.520 ( -4.610 0.000 0.000) 4.610 6.586 ( -2.545 0.000 0.000) 2.545 6.591 ( 7.466 0.000 0.000) 7.466 6.634 ( 0.726 0.000 0.000) 0.726 6.676 ( 6.817 0.000 0.000) 6.817 6.746 ( -0.052 0.000 0.000) 0.052 6.874 ( 0.691 0.000 0.000) 0.691 6.917 ( -0.555 0.000 0.000) 0.555 6.952 ( -3.092 0.000 0.000) 3.092 7.194 ( 1.128 0.000 0.000) 1.128 7.206 ( 1.845 0.000 0.000) 1.845 7.229 ( 8.224 0.000 0.000) 8.224 7.245 ( 1.101 0.000 0.000) 1.101 7.378 ( 0.415 0.000 0.000) 0.415 7.861 ( -7.092 0.000 0.000) 7.092 8.215 ( -1.905 0.000 0.000) 1.905 8.288 ( -8.571 0.000 0.000) 8.571 8.463 ( 1.575 0.000 0.000) 1.575 8.648 ( 0.930 0.000 0.000) 0.930 9.257 ( 8.827 0.000 0.000) 8.827 9.352 ( 0.924 0.000 0.000) 0.924 9.541 ( -0.468 0.000 0.000) 0.468 9.557 ( 0.569 0.000 0.000) 0.569 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 23.660 0.000 0.000) 23.660 1.111 ( 26.778 0.000 0.000) 26.778 1.681 ( 18.608 0.000 0.000) 18.608 1.764 ( 25.785 0.000 0.000) 25.785 1.791 ( 10.596 0.000 0.000) 10.596 1.851 ( 9.981 0.000 0.000) 9.981 2.025 ( 12.232 0.000 0.000) 12.232 2.142 ( -4.493 0.000 0.000) 4.493 2.280 ( -10.313 0.000 0.000) 10.313 2.416 ( -5.665 0.000 0.000) 5.665 2.465 ( -9.310 0.000 0.000) 9.310 2.541 ( 5.029 0.000 0.000) 5.029 2.603 ( -5.276 0.000 0.000) 5.276 2.744 ( -8.446 0.000 0.000) 8.446 2.834 ( -4.071 0.000 0.000) 4.071 2.970 ( 9.341 0.000 0.000) 9.341 3.211 ( 4.724 0.000 0.000) 4.724 3.303 ( 2.608 0.000 0.000) 2.608 3.500 ( -2.524 0.000 0.000) 2.524 3.792 ( -16.642 0.000 0.000) 16.642 3.864 ( 7.010 0.000 0.000) 7.010 4.389 ( -14.251 0.000 0.000) 14.251 4.428 ( 1.033 0.000 0.000) 1.033 4.527 ( -4.260 0.000 0.000) 4.260 5.079 ( -8.742 0.000 0.000) 8.742 5.141 ( -0.540 0.000 0.000) 0.540 5.225 ( -11.068 0.000 0.000) 11.068 5.476 ( -9.850 0.000 0.000) 9.850 5.840 ( 1.950 0.000 0.000) 1.950 5.853 ( -0.678 0.000 0.000) 0.678 5.891 ( -2.155 0.000 0.000) 2.155 5.900 ( -1.224 0.000 0.000) 1.224 5.934 ( 0.942 0.000 0.000) 0.942 6.047 ( -4.356 0.000 0.000) 4.356 6.153 ( -2.100 0.000 0.000) 2.100 6.341 ( -4.005 0.000 0.000) 4.005 6.374 ( 4.351 0.000 0.000) 4.351 6.480 ( 2.671 0.000 0.000) 2.671 6.539 ( -2.151 0.000 0.000) 2.151 6.654 ( 1.251 0.000 0.000) 1.251 6.692 ( 1.167 0.000 0.000) 1.167 6.735 ( -0.988 0.000 0.000) 0.988 6.836 ( 8.771 0.000 0.000) 8.771 6.888 ( 0.668 0.000 0.000) 0.668 6.906 ( -0.423 0.000 0.000) 0.423 6.933 ( 2.147 0.000 0.000) 2.147 7.206 ( 0.857 0.000 0.000) 0.857 7.246 ( 2.016 0.000 0.000) 2.016 7.269 ( 1.136 0.000 0.000) 1.136 7.381 ( -0.212 0.000 0.000) 0.212 7.383 ( 6.341 0.000 0.000) 6.341 7.650 ( -12.947 0.000 0.000) 12.947 8.153 ( -3.742 0.000 0.000) 3.742 8.172 ( -3.559 0.000 0.000) 3.559 8.523 ( 4.230 0.000 0.000) 4.230 8.668 ( 0.632 0.000 0.000) 0.632 9.381 ( 2.082 0.000 0.000) 2.082 9.410 ( 6.542 0.000 0.000) 6.542 9.524 ( -1.405 0.000 0.000) 1.405 9.564 ( -0.062 0.000 0.000) 0.062 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 19.578 0.000 0.000) 19.578 1.587 ( 22.327 0.000 0.000) 22.327 1.746 ( -10.808 0.000 0.000) 10.808 1.919 ( -6.459 0.000 0.000) 6.459 1.968 ( 7.943 0.000 0.000) 7.943 2.063 ( 7.048 0.000 0.000) 7.048 2.102 ( 0.392 0.000 0.000) 0.392 2.212 ( -0.623 0.000 0.000) 0.623 2.290 ( -4.714 0.000 0.000) 4.714 2.341 ( 5.327 0.000 0.000) 5.327 2.386 ( -2.306 0.000 0.000) 2.306 2.550 ( -11.495 0.000 0.000) 11.495 2.644 ( 5.494 0.000 0.000) 5.494 2.678 ( 29.447 0.000 0.000) 29.447 2.746 ( -4.987 0.000 0.000) 4.987 3.023 ( 1.742 0.000 0.000) 1.742 3.119 ( -8.808 0.000 0.000) 8.808 3.305 ( -28.139 0.000 0.000) 28.139 3.541 ( 16.097 0.000 0.000) 16.097 3.643 ( 5.621 0.000 0.000) 5.621 3.927 ( 0.628 0.000 0.000) 0.628 4.079 ( -16.105 0.000 0.000) 16.105 4.446 ( 1.110 0.000 0.000) 1.110 4.471 ( -1.726 0.000 0.000) 1.726 4.983 ( -1.178 0.000 0.000) 1.178 5.030 ( -5.875 0.000 0.000) 5.875 5.193 ( 3.363 0.000 0.000) 3.363 5.301 ( -7.737 0.000 0.000) 7.737 5.847 ( 0.013 0.000 0.000) 0.013 5.858 ( -1.201 0.000 0.000) 1.201 5.880 ( 2.285 0.000 0.000) 2.285 5.902 ( 1.647 0.000 0.000) 1.647 5.922 ( -1.745 0.000 0.000) 1.745 5.961 ( -4.154 0.000 0.000) 4.154 6.162 ( 2.702 0.000 0.000) 2.702 6.241 ( -5.142 0.000 0.000) 5.142 6.449 ( 3.264 0.000 0.000) 3.264 6.500 ( -2.151 0.000 0.000) 2.151 6.563 ( 4.844 0.000 0.000) 4.844 6.651 ( -4.032 0.000 0.000) 4.032 6.681 ( 1.521 0.000 0.000) 1.521 6.711 ( -1.507 0.000 0.000) 1.507 6.898 ( 0.297 0.000 0.000) 0.297 6.901 ( -0.150 0.000 0.000) 0.150 6.972 ( 4.514 0.000 0.000) 4.514 6.994 ( 2.099 0.000 0.000) 2.099 7.246 ( 3.880 0.000 0.000) 3.880 7.276 ( 1.003 0.000 0.000) 1.003 7.283 ( 0.259 0.000 0.000) 0.259 7.350 ( -4.798 0.000 0.000) 4.798 7.449 ( 0.631 0.000 0.000) 0.631 7.461 ( -3.853 0.000 0.000) 3.853 8.106 ( -0.648 0.000 0.000) 0.648 8.122 ( -1.903 0.000 0.000) 1.903 8.604 ( 3.800 0.000 0.000) 3.800 8.659 ( -1.702 0.000 0.000) 1.702 9.430 ( 2.907 0.000 0.000) 2.907 9.485 ( -2.583 0.000 0.000) 2.583 9.505 ( 3.486 0.000 0.000) 3.486 9.551 ( -1.404 0.000 0.000) 1.404 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.000 27.683 0.000) 27.683 0.615 ( 0.000 29.400 0.000) 29.400 1.049 ( 0.000 49.962 0.000) 49.962 1.630 ( 0.000 8.673 0.000) 8.673 1.677 ( 0.000 8.692 0.000) 8.692 1.765 ( 0.000 4.065 0.000) 4.065 1.778 ( 0.000 3.355 0.000) 3.355 2.320 ( 0.000 -3.149 0.000) 3.149 2.479 ( 0.000 7.006 0.000) 7.006 2.625 ( 0.000 14.053 0.000) 14.053 2.666 ( 0.000 1.028 0.000) 1.028 2.683 ( 0.000 14.945 0.000) 14.945 2.694 ( 0.000 12.254 0.000) 12.254 2.905 ( 0.000 1.041 0.000) 1.041 2.958 ( 0.000 3.184 0.000) 3.184 3.019 ( 0.000 11.197 0.000) 11.197 3.024 ( 0.000 11.077 0.000) 11.077 3.321 ( 0.000 3.116 0.000) 3.116 3.605 ( 0.000 -3.966 0.000) 3.966 3.696 ( 0.000 -1.908 0.000) 1.908 4.031 ( 0.000 -2.169 0.000) 2.169 4.306 ( 0.000 -6.563 0.000) 6.563 4.592 ( 0.000 -5.865 0.000) 5.865 4.606 ( 0.000 -6.836 0.000) 6.836 5.155 ( 0.000 0.683 0.000) 0.683 5.371 ( 0.000 -9.609 0.000) 9.609 5.437 ( 0.000 -3.116 0.000) 3.116 5.608 ( 0.000 -2.943 0.000) 2.943 5.695 ( 0.000 -5.026 0.000) 5.026 5.704 ( 0.000 -6.193 0.000) 6.193 5.976 ( 0.000 -1.461 0.000) 1.461 6.083 ( 0.000 -0.157 0.000) 0.157 6.156 ( 0.000 11.712 0.000) 11.712 6.191 ( 0.000 4.421 0.000) 4.421 6.209 ( 0.000 0.197 0.000) 0.197 6.240 ( 0.000 -2.554 0.000) 2.554 6.363 ( 0.000 5.892 0.000) 5.892 6.398 ( 0.000 -6.791 0.000) 6.791 6.430 ( 0.000 -5.427 0.000) 5.427 6.592 ( 0.000 0.758 0.000) 0.758 6.732 ( 0.000 7.714 0.000) 7.714 6.737 ( 0.000 8.577 0.000) 8.577 6.751 ( 0.000 10.772 0.000) 10.772 6.803 ( 0.000 4.669 0.000) 4.669 6.856 ( 0.000 -0.823 0.000) 0.823 7.033 ( 0.000 2.765 0.000) 2.765 7.112 ( 0.000 0.609 0.000) 0.609 7.177 ( 0.000 -4.343 0.000) 4.343 7.212 ( 0.000 2.132 0.000) 2.132 7.215 ( 0.000 2.070 0.000) 2.070 7.511 ( 0.000 4.237 0.000) 4.237 8.224 ( 0.000 -0.163 0.000) 0.163 8.366 ( 0.000 -3.669 0.000) 3.669 8.403 ( 0.000 -4.611 0.000) 4.611 8.641 ( 0.000 -0.023 0.000) 0.023 8.734 ( 0.000 0.879 0.000) 0.879 9.109 ( 0.000 -3.975 0.000) 3.975 9.305 ( 0.000 -1.254 0.000) 1.254 9.494 ( 0.000 -5.180 0.000) 5.180 9.498 ( 0.000 -4.562 0.000) 4.562 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.14 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 15.537 19.487 0.000) 24.922 0.774 ( 17.247 19.769 0.000) 26.235 1.437 ( 30.900 37.781 0.000) 48.808 1.700 ( 2.883 8.403 0.000) 8.884 1.705 ( 7.418 8.722 0.000) 11.450 1.781 ( 2.509 4.348 0.000) 5.020 1.860 ( 7.912 3.301 0.000) 8.573 2.260 ( -5.470 -1.282 0.000) 5.618 2.532 ( 4.181 5.566 0.000) 6.962 2.562 ( -6.415 11.096 0.000) 12.817 2.638 ( -3.537 3.939 0.000) 5.294 2.654 ( -3.094 14.694 0.000) 15.017 2.710 ( -0.416 6.884 0.000) 6.896 2.872 ( -4.033 0.479 0.000) 4.061 2.934 ( -2.224 3.522 0.000) 4.165 2.968 ( -0.314 13.433 0.000) 13.436 3.111 ( 8.514 9.443 0.000) 12.715 3.342 ( -0.739 1.401 0.000) 1.584 3.620 ( -6.944 -1.446 0.000) 7.093 3.685 ( 8.531 -1.487 0.000) 8.659 3.994 ( -4.667 -0.999 0.000) 4.773 4.323 ( 1.491 -7.032 0.000) 7.188 4.534 ( -6.212 -5.897 0.000) 8.565 4.566 ( -3.699 -5.248 0.000) 6.421 5.143 ( -1.000 0.132 0.000) 1.009 5.270 ( -11.649 -2.345 0.000) 11.883 5.398 ( 0.038 -12.493 0.000) 12.493 5.458 ( -11.781 -1.772 0.000) 11.913 5.744 ( 2.613 -4.192 0.000) 4.939 5.788 ( 3.326 -3.678 0.000) 4.959 5.930 ( -3.988 -3.006 0.000) 4.994 6.030 ( -1.300 4.595 0.000) 4.775 6.084 ( -5.490 8.768 0.000) 10.345 6.139 ( -5.027 2.815 0.000) 5.762 6.236 ( 0.214 1.737 0.000) 1.750 6.258 ( 2.620 -2.103 0.000) 3.360 6.363 ( -2.823 -6.775 0.000) 7.339 6.412 ( 3.150 5.228 0.000) 6.103 6.502 ( 5.372 -5.169 0.000) 7.455 6.642 ( 5.495 -0.438 0.000) 5.512 6.707 ( -2.918 6.832 0.000) 7.429 6.729 ( 0.435 8.093 0.000) 8.105 6.798 ( 0.238 4.317 0.000) 4.324 6.855 ( -0.004 -2.002 0.000) 2.002 6.869 ( 7.448 4.470 0.000) 8.686 6.975 ( -3.056 2.448 0.000) 3.915 7.177 ( 0.015 0.499 0.000) 0.500 7.212 ( 2.986 -2.915 0.000) 4.173 7.226 ( 5.825 1.487 0.000) 6.011 7.293 ( 6.113 4.283 0.000) 7.464 7.485 ( -2.328 4.001 0.000) 4.629 8.146 ( -19.767 4.003 0.000) 20.168 8.193 ( -3.240 -1.970 0.000) 3.792 8.430 ( 2.839 -2.874 0.000) 4.040 8.442 ( -13.677 10.703 0.000) 17.367 8.664 ( -1.329 2.648 0.000) 2.963 9.200 ( 8.393 -5.157 0.000) 9.851 9.322 ( 1.190 -2.178 0.000) 2.482 9.486 ( -0.567 -5.144 0.000) 5.175 9.508 ( 0.639 -4.639 0.000) 4.682 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.29 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 25.814 6.005 0.000) 26.503 1.144 ( 19.837 11.685 0.000) 23.023 1.791 ( 6.356 7.969 0.000) 10.193 1.884 ( 10.111 6.707 0.000) 12.134 1.898 ( 10.155 6.044 0.000) 11.818 2.026 ( 14.863 18.723 0.000) 23.905 2.057 ( 13.095 3.034 0.000) 13.442 2.170 ( 8.415 6.434 0.000) 10.593 2.378 ( -12.655 8.006 0.000) 14.974 2.526 ( -7.721 6.166 0.000) 9.881 2.560 ( -6.334 13.391 0.000) 14.813 2.605 ( 1.050 3.783 0.000) 3.926 2.665 ( -0.166 7.713 0.000) 7.715 2.750 ( -8.440 0.527 0.000) 8.456 2.880 ( -3.388 4.529 0.000) 5.656 3.024 ( 1.345 4.114 0.000) 4.329 3.250 ( 0.674 3.466 0.000) 3.531 3.360 ( 7.140 6.470 0.000) 9.635 3.517 ( 0.642 2.180 0.000) 2.272 3.814 ( -14.592 2.035 0.000) 14.733 3.861 ( 7.550 0.059 0.000) 7.550 4.350 ( 1.244 -7.259 0.000) 7.365 4.356 ( -12.164 -3.069 0.000) 12.545 4.484 ( -4.116 -4.326 0.000) 5.971 5.073 ( -7.760 -0.522 0.000) 7.777 5.130 ( -0.234 -0.904 0.000) 0.934 5.227 ( -10.892 0.697 0.000) 10.914 5.352 ( -4.456 -8.705 0.000) 9.779 5.790 ( 2.221 -4.059 0.000) 4.627 5.793 ( -1.179 -2.552 0.000) 2.811 5.857 ( -2.736 -3.952 0.000) 4.807 5.967 ( -4.569 5.320 0.000) 7.012 6.031 ( -5.506 1.485 0.000) 5.703 6.052 ( -0.645 5.346 0.000) 5.385 6.243 ( 0.233 5.764 0.000) 5.769 6.244 ( -2.437 -7.392 0.000) 7.783 6.376 ( 4.383 -1.215 0.000) 4.548 6.475 ( 3.207 3.465 0.000) 4.721 6.557 ( -0.235 -0.016 0.000) 0.236 6.662 ( -1.740 -0.059 0.000) 1.741 6.741 ( 0.825 7.124 0.000) 7.171 6.774 ( 6.955 -0.930 0.000) 7.017 6.802 ( -0.338 4.375 0.000) 4.388 6.864 ( 0.837 -3.217 0.000) 3.324 6.946 ( 0.710 1.832 0.000) 1.964 6.967 ( 2.890 2.926 0.000) 4.113 7.189 ( 1.372 1.902 0.000) 2.345 7.260 ( 1.266 0.043 0.000) 1.266 7.302 ( 2.656 1.782 0.000) 3.198 7.437 ( 7.040 4.932 0.000) 8.595 7.450 ( -0.519 2.759 0.000) 2.807 7.781 ( -16.775 7.947 0.000) 18.562 8.115 ( -4.077 -3.266 0.000) 5.223 8.236 ( -7.972 5.828 0.000) 9.875 8.504 ( 4.486 -1.718 0.000) 4.804 8.664 ( 0.129 -0.098 0.000) 0.163 9.328 ( 3.363 -5.542 0.000) 6.483 9.372 ( 4.926 -2.859 0.000) 5.695 9.469 ( -1.370 -5.199 0.000) 5.377 9.515 ( -0.054 -4.578 0.000) 4.579 ======================= Grid point 10 (8/56) ======================= q-point: ( 0.43 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 17.385 7.063 0.000) 18.765 1.619 ( 22.502 3.867 0.000) 22.832 1.805 ( -8.814 5.430 0.000) 10.352 2.019 ( -9.697 8.623 0.000) 12.976 2.034 ( 5.901 6.222 0.000) 8.575 2.100 ( 5.874 3.750 0.000) 6.969 2.147 ( 3.103 3.788 0.000) 4.897 2.270 ( 6.663 1.494 0.000) 6.829 2.384 ( -4.235 8.375 0.000) 9.385 2.397 ( -5.171 7.286 0.000) 8.935 2.469 ( -4.054 8.156 0.000) 9.107 2.561 ( -10.654 1.249 0.000) 10.727 2.704 ( 8.135 7.425 0.000) 11.014 2.805 ( -4.357 5.619 0.000) 7.110 2.826 ( 23.432 10.570 0.000) 25.706 3.038 ( 4.631 3.120 0.000) 5.584 3.123 ( -9.521 0.530 0.000) 9.536 3.395 ( -24.053 8.312 0.000) 25.449 3.598 ( 13.050 5.331 0.000) 14.097 3.666 ( 5.249 2.580 0.000) 5.849 3.939 ( 1.888 1.498 0.000) 2.410 4.090 ( -13.965 1.133 0.000) 14.011 4.380 ( 2.010 -6.323 0.000) 6.634 4.422 ( -2.434 -4.916 0.000) 5.486 4.992 ( -0.606 0.981 0.000) 1.152 5.047 ( -6.014 1.747 0.000) 6.262 5.167 ( 2.818 -1.968 0.000) 3.437 5.250 ( -5.440 -3.953 0.000) 6.725 5.778 ( -0.067 -3.785 0.000) 3.786 5.791 ( -1.268 -4.503 0.000) 4.678 5.881 ( 4.414 -2.869 0.000) 5.265 5.914 ( -0.609 2.194 0.000) 2.276 5.943 ( -3.365 1.092 0.000) 3.538 5.982 ( -5.462 -0.091 0.000) 5.463 6.234 ( 0.585 1.425 0.000) 1.540 6.243 ( -0.230 6.053 0.000) 6.058 6.468 ( 4.301 0.540 0.000) 4.335 6.528 ( -2.202 1.997 0.000) 2.972 6.538 ( 3.555 -0.227 0.000) 3.563 6.611 ( -3.636 -2.174 0.000) 4.236 6.759 ( 1.063 6.183 0.000) 6.274 6.783 ( -1.351 5.232 0.000) 5.404 6.868 ( 2.186 0.226 0.000) 2.198 6.876 ( 0.465 -0.989 0.000) 1.093 6.986 ( 2.010 -1.648 0.000) 2.599 6.998 ( 0.634 -0.644 0.000) 0.903 7.229 ( 2.389 3.303 0.000) 4.076 7.259 ( -0.844 2.567 0.000) 2.702 7.355 ( 3.842 2.043 0.000) 4.351 7.455 ( -2.282 -0.148 0.000) 2.287 7.520 ( 1.235 6.430 0.000) 6.547 7.535 ( -6.030 9.927 0.000) 11.615 8.071 ( 0.094 -2.939 0.000) 2.940 8.119 ( -4.497 0.106 0.000) 4.498 8.588 ( 3.956 -1.463 0.000) 4.218 8.647 ( -2.024 -0.978 0.000) 2.248 9.380 ( 2.743 -4.877 0.000) 5.596 9.432 ( -2.440 -5.071 0.000) 5.627 9.458 ( 3.366 -4.256 0.000) 5.426 9.502 ( -1.390 -4.511 0.000) 4.720 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.000 25.650 0.000) 25.650 1.198 ( 0.000 26.834 0.000) 26.834 1.876 ( 0.000 14.565 0.000) 14.565 1.877 ( 0.000 16.851 0.000) 16.851 1.882 ( 0.000 7.029 0.000) 7.029 1.898 ( 0.000 8.554 0.000) 8.554 2.068 ( 0.000 39.490 0.000) 39.490 2.331 ( 0.000 5.909 0.000) 5.909 2.595 ( 0.000 4.490 0.000) 4.490 2.692 ( 0.000 1.629 0.000) 1.629 2.905 ( 0.000 7.056 0.000) 7.056 2.919 ( 0.000 -0.141 0.000) 0.141 2.985 ( 0.000 15.130 0.000) 15.130 3.062 ( 0.000 11.082 0.000) 11.082 3.075 ( 0.000 18.386 0.000) 18.386 3.334 ( 0.000 17.679 0.000) 17.679 3.373 ( 0.000 21.721 0.000) 21.721 3.459 ( 0.000 10.959 0.000) 10.959 3.515 ( 0.000 -1.716 0.000) 1.716 3.648 ( 0.000 -2.425 0.000) 2.425 3.963 ( 0.000 -4.355 0.000) 4.355 4.113 ( 0.000 -11.769 0.000) 11.769 4.408 ( 0.000 -11.809 0.000) 11.809 4.409 ( 0.000 -11.836 0.000) 11.836 5.194 ( 0.000 3.325 0.000) 3.325 5.210 ( 0.000 -5.585 0.000) 5.585 5.359 ( 0.000 -4.200 0.000) 4.200 5.562 ( 0.000 -7.100 0.000) 7.100 5.564 ( 0.000 -1.265 0.000) 1.265 5.594 ( 0.000 -4.208 0.000) 4.208 5.852 ( 0.000 -8.077 0.000) 8.077 6.088 ( 0.000 1.088 0.000) 1.088 6.185 ( 0.000 -4.005 0.000) 4.005 6.250 ( 0.000 1.390 0.000) 1.390 6.270 ( 0.000 2.415 0.000) 2.415 6.270 ( 0.000 -3.451 0.000) 3.451 6.310 ( 0.000 -5.646 0.000) 5.646 6.378 ( 0.000 9.382 0.000) 9.382 6.511 ( 0.000 5.823 0.000) 5.823 6.637 ( 0.000 4.809 0.000) 4.809 6.783 ( 0.000 -3.655 0.000) 3.655 6.886 ( 0.000 7.078 0.000) 7.078 6.901 ( 0.000 4.355 0.000) 4.355 6.932 ( 0.000 5.718 0.000) 5.718 6.971 ( 0.000 5.994 0.000) 5.994 7.100 ( 0.000 -0.458 0.000) 0.458 7.125 ( 0.000 6.796 0.000) 6.796 7.138 ( 0.000 2.083 0.000) 2.083 7.254 ( 0.000 1.574 0.000) 1.574 7.269 ( 0.000 2.881 0.000) 2.881 7.598 ( 0.000 4.166 0.000) 4.166 8.227 ( 0.000 0.573 0.000) 0.573 8.252 ( 0.000 -7.127 0.000) 7.127 8.287 ( 0.000 -5.943 0.000) 5.943 8.654 ( 0.000 1.281 0.000) 1.281 8.757 ( 0.000 1.257 0.000) 1.257 9.010 ( 0.000 -5.094 0.000) 5.094 9.263 ( 0.000 -2.895 0.000) 2.895 9.348 ( 0.000 -8.577 0.000) 8.577 9.368 ( 0.000 -7.685 0.000) 7.685 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.14 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 3.119 25.268 0.000) 25.460 1.226 ( 9.275 22.759 0.000) 24.577 1.898 ( 2.438 6.971 0.000) 7.385 1.921 ( 3.306 12.466 0.000) 12.897 1.949 ( 6.964 13.959 0.000) 15.600 1.964 ( 6.569 8.294 0.000) 10.580 2.233 ( 10.306 21.528 0.000) 23.868 2.314 ( 3.431 21.267 0.000) 21.542 2.625 ( 2.677 3.817 0.000) 4.662 2.662 ( -3.574 2.325 0.000) 4.264 2.855 ( -6.539 3.266 0.000) 7.309 2.873 ( -2.579 7.810 0.000) 8.224 2.923 ( -5.936 10.094 0.000) 11.711 3.038 ( -3.903 18.234 0.000) 18.647 3.062 ( -0.490 11.345 0.000) 11.355 3.255 ( -8.419 9.106 0.000) 12.402 3.367 ( 2.100 13.390 0.000) 13.553 3.468 ( 3.917 16.252 0.000) 16.717 3.594 ( -3.320 0.393 0.000) 3.343 3.692 ( 11.346 3.715 0.000) 11.939 3.960 ( -1.488 -2.346 0.000) 2.778 4.122 ( 0.923 -11.953 0.000) 11.989 4.363 ( -3.502 -10.357 0.000) 10.933 4.403 ( -1.877 -10.454 0.000) 10.621 5.167 ( -2.420 2.509 0.000) 3.486 5.187 ( -6.363 -6.588 0.000) 9.159 5.234 ( -3.227 -2.373 0.000) 4.005 5.434 ( -8.560 -0.226 0.000) 8.563 5.663 ( 2.873 -3.333 0.000) 4.401 5.702 ( 8.086 -4.799 0.000) 9.403 5.813 ( -3.169 -6.539 0.000) 7.267 6.062 ( -1.267 -0.308 0.000) 1.304 6.146 ( -4.117 -4.181 0.000) 5.867 6.212 ( -5.529 2.943 0.000) 6.264 6.230 ( -5.590 1.277 0.000) 5.734 6.287 ( 3.178 2.165 0.000) 3.845 6.349 ( 0.617 5.133 0.000) 5.170 6.387 ( 6.906 -5.563 0.000) 8.868 6.570 ( 3.159 7.851 0.000) 8.463 6.648 ( 2.831 1.561 0.000) 3.233 6.756 ( -2.645 -4.770 0.000) 5.454 6.828 ( -5.588 3.051 0.000) 6.366 6.896 ( 0.611 6.871 0.000) 6.898 6.916 ( -1.534 4.984 0.000) 5.214 7.021 ( 3.859 7.279 0.000) 8.239 7.065 ( -1.985 6.241 0.000) 6.549 7.145 ( 4.319 -2.364 0.000) 4.923 7.204 ( 2.746 1.804 0.000) 3.286 7.270 ( 2.318 2.381 0.000) 3.323 7.377 ( 8.479 3.625 0.000) 9.221 7.561 ( -3.317 3.717 0.000) 4.982 8.129 ( -12.012 -3.864 0.000) 12.618 8.145 ( -5.392 -2.216 0.000) 5.830 8.365 ( 5.012 -2.946 0.000) 5.814 8.540 ( -7.778 2.092 0.000) 8.054 8.741 ( -4.182 3.072 0.000) 5.189 9.076 ( 6.308 -6.160 0.000) 8.817 9.264 ( 0.457 -3.597 0.000) 3.626 9.341 ( -0.647 -8.547 0.000) 8.572 9.377 ( 0.651 -7.771 0.000) 7.798 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.29 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 16.022 16.582 0.000) 23.058 1.452 ( 13.290 17.125 0.000) 21.677 1.995 ( 7.935 5.785 0.000) 9.820 1.999 ( 3.973 11.544 0.000) 12.209 2.122 ( 10.067 12.624 0.000) 16.146 2.124 ( 9.140 4.805 0.000) 10.326 2.190 ( -4.412 5.649 0.000) 7.168 2.523 ( -11.941 5.299 0.000) 13.064 2.575 ( 6.511 14.967 0.000) 16.322 2.694 ( -8.519 6.572 0.000) 10.760 2.715 ( 7.839 10.424 0.000) 13.043 2.778 ( -8.900 3.944 0.000) 9.735 2.851 ( 3.350 13.855 0.000) 14.254 2.930 ( -6.709 15.941 0.000) 17.295 3.028 ( -3.175 9.901 0.000) 10.398 3.129 ( -2.464 8.491 0.000) 8.842 3.318 ( -6.858 2.488 0.000) 7.295 3.592 ( 8.513 15.760 0.000) 17.912 3.632 ( 6.668 9.838 0.000) 11.885 3.868 ( -8.595 2.839 0.000) 9.052 3.890 ( 8.407 3.334 0.000) 9.044 4.147 ( 1.710 -11.792 0.000) 11.915 4.271 ( -6.239 -4.900 0.000) 7.933 4.343 ( -3.917 -9.184 0.000) 9.985 5.051 ( -4.936 -1.921 0.000) 5.296 5.124 ( -1.518 0.964 0.000) 1.798 5.218 ( -0.823 -3.109 0.000) 3.216 5.267 ( -8.281 3.318 0.000) 8.921 5.701 ( 1.069 -4.141 0.000) 4.276 5.766 ( -0.866 -3.919 0.000) 4.014 5.768 ( -1.009 -0.136 0.000) 1.018 6.019 ( -6.796 -4.292 0.000) 8.038 6.088 ( -6.504 2.864 0.000) 7.106 6.096 ( -5.318 2.880 0.000) 6.048 6.130 ( 4.855 -2.858 0.000) 5.634 6.343 ( 2.070 3.430 0.000) 4.006 6.393 ( 3.211 2.741 0.000) 4.222 6.516 ( 4.772 -2.962 0.000) 5.617 6.593 ( 0.040 6.858 0.000) 6.858 6.681 ( -4.749 -0.636 0.000) 4.791 6.758 ( -0.613 -4.557 0.000) 4.599 6.765 ( 7.764 -0.378 0.000) 7.774 6.897 ( 0.044 4.608 0.000) 4.608 6.897 ( -0.560 6.005 0.000) 6.031 7.038 ( -1.183 6.074 0.000) 6.188 7.067 ( -0.055 7.210 0.000) 7.210 7.241 ( 4.911 -2.320 0.000) 5.431 7.256 ( 2.792 3.449 0.000) 4.438 7.323 ( 2.912 0.639 0.000) 2.982 7.503 ( -1.841 2.982 0.000) 3.505 7.539 ( 7.408 3.755 0.000) 8.305 7.861 ( -14.041 0.271 0.000) 14.044 8.049 ( -4.051 -2.056 0.000) 4.543 8.354 ( -11.060 4.564 0.000) 11.965 8.460 ( 4.884 -2.325 0.000) 5.409 8.676 ( -2.293 1.305 0.000) 2.639 9.182 ( 3.931 -7.784 0.000) 8.720 9.293 ( 2.537 -4.951 0.000) 5.563 9.323 ( -1.335 -8.549 0.000) 8.652 9.385 ( 0.075 -7.713 0.000) 7.714 ======================= Grid point 17 (12/56) ======================= q-point: ( 0.43 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 12.732 11.933 0.000) 17.450 1.757 ( 19.509 9.068 0.000) 21.514 1.959 ( -6.780 9.192 0.000) 11.422 2.183 ( 5.682 3.781 0.000) 6.825 2.193 ( 5.210 7.850 0.000) 9.422 2.203 ( -14.770 7.839 0.000) 16.721 2.284 ( 3.590 9.376 0.000) 10.040 2.308 ( 7.134 4.259 0.000) 8.308 2.524 ( -7.007 5.313 0.000) 8.794 2.564 ( -6.800 7.414 0.000) 10.061 2.624 ( -2.584 5.578 0.000) 6.147 2.708 ( -6.120 10.932 0.000) 12.528 2.841 ( 1.614 2.655 0.000) 3.107 2.938 ( -5.981 4.843 0.000) 7.696 3.041 ( 7.518 13.439 0.000) 15.399 3.174 ( -7.287 6.295 0.000) 9.629 3.278 ( 17.365 18.750 0.000) 25.556 3.618 ( -15.673 12.462 0.000) 20.024 3.755 ( 6.523 10.040 0.000) 11.973 3.769 ( 4.393 7.776 0.000) 8.931 4.003 ( 4.346 4.710 0.000) 6.409 4.126 ( -8.226 2.137 0.000) 8.499 4.195 ( 3.333 -11.169 0.000) 11.656 4.266 ( -3.933 -9.924 0.000) 10.675 5.018 ( 1.389 0.979 0.000) 1.699 5.086 ( -4.272 0.906 0.000) 4.367 5.164 ( -0.493 3.351 0.000) 3.387 5.191 ( -1.886 -0.496 0.000) 1.950 5.708 ( 0.314 -3.189 0.000) 3.204 5.729 ( -1.934 -0.950 0.000) 2.155 5.795 ( 3.458 -3.946 0.000) 5.247 5.888 ( -6.106 -4.080 0.000) 7.344 5.994 ( -2.673 2.597 0.000) 3.727 5.999 ( -3.164 2.640 0.000) 4.120 6.267 ( 6.781 -0.529 0.000) 6.802 6.352 ( -1.659 3.570 0.000) 3.937 6.461 ( 3.644 0.448 0.000) 3.671 6.527 ( -2.775 -2.378 0.000) 3.655 6.589 ( -0.044 4.022 0.000) 4.022 6.608 ( -2.358 2.224 0.000) 3.241 6.805 ( 4.122 -4.323 0.000) 5.973 6.868 ( -1.826 2.654 0.000) 3.221 6.907 ( 5.266 0.965 0.000) 5.353 6.922 ( 2.387 6.273 0.000) 6.712 7.008 ( -2.184 3.637 0.000) 4.242 7.017 ( -3.972 5.843 0.000) 7.066 7.308 ( 2.054 2.929 0.000) 3.577 7.310 ( 1.943 0.572 0.000) 2.026 7.387 ( 4.304 1.695 0.000) 4.626 7.478 ( -2.933 2.858 0.000) 4.095 7.628 ( 1.434 2.372 0.000) 2.771 7.656 ( -5.212 1.300 0.000) 5.372 8.027 ( 2.820 0.196 0.000) 2.827 8.152 ( -9.244 3.384 0.000) 9.844 8.551 ( 4.464 -1.946 0.000) 4.870 8.627 ( -3.245 -0.858 0.000) 3.356 9.240 ( 2.664 -8.102 0.000) 8.529 9.288 ( -2.223 -8.380 0.000) 8.670 9.344 ( 2.345 -6.585 0.000) 6.990 9.376 ( -1.037 -7.400 0.000) 7.472 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 0.000 22.179 0.000) 22.179 1.702 ( 0.000 21.618 0.000) 21.618 2.045 ( 0.000 8.595 0.000) 8.595 2.121 ( 0.000 12.582 0.000) 12.582 2.182 ( 0.000 14.403 0.000) 14.403 2.200 ( 0.000 16.202 0.000) 16.202 2.384 ( 0.000 5.839 0.000) 5.839 2.683 ( 0.000 4.204 0.000) 4.204 2.734 ( 0.000 2.346 0.000) 2.346 2.875 ( 0.000 15.040 0.000) 15.040 2.887 ( 0.000 -3.011 0.000) 3.011 3.074 ( 0.000 23.637 0.000) 23.637 3.110 ( 0.000 3.791 0.000) 3.791 3.192 ( 0.000 -5.561 0.000) 5.561 3.492 ( 0.000 22.616 0.000) 22.616 3.567 ( 0.000 -1.040 0.000) 1.040 3.629 ( 0.000 14.826 0.000) 14.826 3.697 ( 0.000 1.954 0.000) 1.954 3.733 ( 0.000 14.892 0.000) 14.892 3.854 ( 0.000 -6.165 0.000) 6.165 3.899 ( 0.000 0.849 0.000) 0.849 3.947 ( 0.000 28.373 0.000) 28.373 4.122 ( 0.000 -15.239 0.000) 15.239 4.144 ( 0.000 -12.564 0.000) 12.564 5.134 ( 0.000 -2.196 0.000) 2.196 5.272 ( 0.000 -4.153 0.000) 4.153 5.289 ( 0.000 5.520 0.000) 5.520 5.437 ( 0.000 -4.362 0.000) 4.362 5.537 ( 0.000 -1.135 0.000) 1.135 5.546 ( 0.000 -0.985 0.000) 0.985 5.713 ( 0.000 -4.541 0.000) 4.541 6.052 ( 0.000 -7.516 0.000) 7.516 6.133 ( 0.000 3.251 0.000) 3.251 6.202 ( 0.000 -4.239 0.000) 4.239 6.245 ( 0.000 -0.390 0.000) 0.390 6.261 ( 0.000 -0.264 0.000) 0.264 6.287 ( 0.000 -0.967 0.000) 0.967 6.540 ( 0.000 6.335 0.000) 6.335 6.586 ( 0.000 2.535 0.000) 2.535 6.676 ( 0.000 -6.424 0.000) 6.424 6.779 ( 0.000 7.156 0.000) 7.156 6.925 ( 0.000 -5.136 0.000) 5.136 6.962 ( 0.000 1.129 0.000) 1.129 6.974 ( 0.000 -1.012 0.000) 1.012 7.017 ( 0.000 5.430 0.000) 5.430 7.172 ( 0.000 1.817 0.000) 1.817 7.198 ( 0.000 3.602 0.000) 3.602 7.276 ( 0.000 0.831 0.000) 0.831 7.282 ( 0.000 5.572 0.000) 5.572 7.336 ( 0.000 4.688 0.000) 4.688 7.703 ( 0.000 6.262 0.000) 6.262 8.092 ( 0.000 -7.797 0.000) 7.797 8.187 ( 0.000 -3.261 0.000) 3.261 8.248 ( 0.000 1.272 0.000) 1.272 8.691 ( 0.000 2.218 0.000) 2.218 8.779 ( 0.000 0.795 0.000) 0.795 8.918 ( 0.000 -3.575 0.000) 3.575 9.159 ( 0.000 -9.366 0.000) 9.366 9.184 ( 0.000 -4.715 0.000) 4.715 9.197 ( 0.000 -8.565 0.000) 8.565 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 5.288 20.726 0.000) 21.390 1.683 ( -0.564 20.844 0.000) 20.852 2.052 ( 1.344 7.907 0.000) 8.020 2.152 ( 3.060 11.400 0.000) 11.803 2.216 ( 3.202 13.843 0.000) 14.209 2.256 ( 5.306 15.080 0.000) 15.986 2.366 ( -1.946 5.742 0.000) 6.063 2.699 ( 1.242 3.935 0.000) 4.126 2.712 ( -2.525 2.587 0.000) 3.615 2.833 ( -5.368 -3.029 0.000) 6.163 2.889 ( 0.323 8.184 0.000) 8.190 3.073 ( -4.523 5.013 0.000) 6.752 3.112 ( -0.999 9.008 0.000) 9.063 3.191 ( 5.292 16.118 0.000) 16.964 3.412 ( -8.318 15.122 0.000) 17.258 3.480 ( -5.743 1.674 0.000) 5.982 3.491 ( -7.983 9.499 0.000) 12.408 3.776 ( 4.158 12.889 0.000) 13.543 3.839 ( 8.199 2.740 0.000) 8.645 3.901 ( 0.870 6.116 0.000) 6.178 3.903 ( 2.740 -2.073 0.000) 3.436 3.963 ( 1.506 23.152 0.000) 23.201 4.117 ( 0.717 -13.622 0.000) 13.641 4.173 ( 1.525 -9.142 0.000) 9.269 5.081 ( -4.917 -3.554 0.000) 6.067 5.219 ( -1.219 0.555 0.000) 1.339 5.246 ( -3.652 4.902 0.000) 6.112 5.455 ( -4.719 2.314 0.000) 5.255 5.592 ( 11.026 -5.573 0.000) 12.354 5.606 ( 2.356 -2.397 0.000) 3.361 5.708 ( -0.343 -3.144 0.000) 3.163 5.999 ( -4.943 -5.630 0.000) 7.492 6.114 ( -1.998 1.670 0.000) 2.604 6.228 ( -2.410 -1.905 0.000) 3.072 6.242 ( -1.440 0.112 0.000) 1.444 6.286 ( 4.243 -2.442 0.000) 4.895 6.317 ( 5.213 -0.412 0.000) 5.229 6.470 ( -3.151 5.353 0.000) 6.211 6.630 ( -3.749 -6.823 0.000) 7.785 6.651 ( 4.284 1.972 0.000) 4.717 6.760 ( -1.594 6.694 0.000) 6.881 6.868 ( -6.843 0.369 0.000) 6.853 6.984 ( -0.357 1.485 0.000) 1.527 6.992 ( 4.543 -1.365 0.000) 4.744 7.029 ( 1.995 1.158 0.000) 2.307 7.186 ( 1.414 1.757 0.000) 2.255 7.188 ( -3.163 4.385 0.000) 5.406 7.255 ( 4.144 3.262 0.000) 5.274 7.311 ( 0.174 1.512 0.000) 1.522 7.436 ( 7.312 2.183 0.000) 7.631 7.663 ( -3.628 6.499 0.000) 7.443 8.020 ( -7.397 -5.944 0.000) 9.489 8.124 ( -3.889 0.471 0.000) 3.918 8.320 ( 4.909 -1.352 0.000) 5.091 8.590 ( -7.270 2.864 0.000) 7.814 8.779 ( -2.508 0.907 0.000) 2.667 8.965 ( 4.068 -4.446 0.000) 6.027 9.153 ( -0.596 -9.294 0.000) 9.313 9.172 ( -0.822 -5.367 0.000) 5.430 9.203 ( 0.534 -8.706 0.000) 8.722 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 7.222 16.077 0.000) 17.625 1.812 ( 7.977 17.003 0.000) 18.782 2.118 ( 5.878 6.125 0.000) 8.489 2.226 ( 3.413 9.945 0.000) 10.515 2.267 ( -0.625 8.334 0.000) 8.357 2.348 ( 3.686 9.751 0.000) 10.424 2.377 ( 6.151 11.263 0.000) 12.833 2.610 ( -9.430 3.753 0.000) 10.149 2.719 ( -4.216 -1.332 0.000) 4.421 2.722 ( 1.137 4.978 0.000) 5.106 2.828 ( -7.102 0.967 0.000) 7.167 2.930 ( -9.719 7.970 0.000) 12.569 3.041 ( -4.491 2.166 0.000) 4.986 3.194 ( -12.657 2.821 0.000) 12.968 3.331 ( -0.048 15.932 0.000) 15.932 3.418 ( -1.513 9.273 0.000) 9.395 3.439 ( 9.926 19.777 0.000) 22.128 3.860 ( 2.442 3.695 0.000) 4.429 3.910 ( 1.791 -2.823 0.000) 3.343 3.927 ( 1.443 7.083 0.000) 7.228 3.992 ( 3.229 14.706 0.000) 15.057 4.012 ( 5.957 11.223 0.000) 12.706 4.133 ( -0.739 -7.777 0.000) 7.812 4.186 ( 0.155 -2.865 0.000) 2.869 5.010 ( -1.485 -1.210 0.000) 1.915 5.177 ( -3.346 3.967 0.000) 5.190 5.221 ( 0.836 2.513 0.000) 2.649 5.361 ( -4.870 5.632 0.000) 7.445 5.637 ( 1.276 -1.846 0.000) 2.244 5.709 ( 0.645 -1.682 0.000) 1.801 5.765 ( 4.359 -1.227 0.000) 4.528 5.895 ( -4.820 -5.597 0.000) 7.387 6.085 ( 0.629 -1.383 0.000) 1.519 6.126 ( -6.366 0.624 0.000) 6.396 6.159 ( -5.910 2.331 0.000) 6.353 6.374 ( 3.293 -0.334 0.000) 3.309 6.454 ( 6.161 -3.065 0.000) 6.881 6.466 ( 1.968 3.953 0.000) 4.415 6.577 ( 0.350 -6.431 0.000) 6.441 6.718 ( -2.591 4.443 0.000) 5.144 6.746 ( -5.341 0.819 0.000) 5.403 6.758 ( 6.770 0.267 0.000) 6.776 6.981 ( 1.090 3.149 0.000) 3.332 6.983 ( -3.426 2.556 0.000) 4.275 7.139 ( -2.844 2.589 0.000) 3.846 7.147 ( 6.901 -3.683 0.000) 7.822 7.211 ( 0.577 1.892 0.000) 1.977 7.325 ( 3.383 2.149 0.000) 4.008 7.330 ( 1.829 1.580 0.000) 2.417 7.564 ( 5.394 -0.823 0.000) 5.457 7.593 ( -2.792 6.189 0.000) 6.789 7.831 ( -11.261 -2.254 0.000) 11.485 8.067 ( -1.402 3.727 0.000) 3.981 8.416 ( 5.025 -1.874 0.000) 5.363 8.431 ( -9.391 3.461 0.000) 10.008 8.706 ( -4.393 1.305 0.000) 4.583 9.031 ( 2.500 -6.559 0.000) 7.019 9.136 ( -1.152 -9.115 0.000) 9.188 9.171 ( 0.815 -6.758 0.000) 6.807 9.212 ( 0.203 -8.812 0.000) 8.815 ======================= Grid point 24 (16/56) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 12.940 8.629 0.000) 15.553 1.967 ( 7.588 12.286 0.000) 14.440 2.162 ( -4.895 9.728 0.000) 10.890 2.255 ( 2.899 3.259 0.000) 4.362 2.326 ( 3.636 6.235 0.000) 7.218 2.333 ( -9.163 4.357 0.000) 10.146 2.468 ( 4.867 8.983 0.000) 10.217 2.472 ( -1.131 8.455 0.000) 8.530 2.633 ( -5.862 5.443 0.000) 7.999 2.729 ( -7.395 8.403 0.000) 11.194 2.736 ( 3.322 5.208 0.000) 6.177 2.809 ( 4.616 1.851 0.000) 4.973 2.910 ( -8.251 3.262 0.000) 8.872 2.970 ( -9.960 0.145 0.000) 9.961 3.344 ( 2.438 13.181 0.000) 13.405 3.390 ( -1.844 12.314 0.000) 12.451 3.670 ( 10.784 14.741 0.000) 18.265 3.821 ( -5.058 1.586 0.000) 5.300 3.963 ( 3.942 -4.627 0.000) 6.079 3.993 ( 3.131 12.340 0.000) 12.731 4.024 ( 0.530 13.584 0.000) 13.595 4.066 ( -5.263 -2.626 0.000) 5.882 4.122 ( 4.456 6.211 0.000) 7.644 4.179 ( -1.469 2.337 0.000) 2.760 5.029 ( 3.153 0.917 0.000) 3.283 5.107 ( -4.193 2.095 0.000) 4.687 5.244 ( 1.489 4.768 0.000) 4.995 5.283 ( -2.932 7.067 0.000) 7.651 5.671 ( 2.571 -0.192 0.000) 2.578 5.737 ( -4.009 1.530 0.000) 4.291 5.740 ( 2.844 -1.411 0.000) 3.175 5.816 ( -4.460 -2.753 0.000) 5.241 6.032 ( -2.476 1.025 0.000) 2.679 6.044 ( -3.509 1.420 0.000) 3.785 6.204 ( 8.522 -4.500 0.000) 9.637 6.357 ( -5.929 -3.390 0.000) 6.830 6.492 ( 1.724 -0.014 0.000) 1.724 6.504 ( 1.177 3.306 0.000) 3.509 6.665 ( -2.118 2.843 0.000) 3.545 6.666 ( -1.953 2.874 0.000) 3.475 6.711 ( 8.937 -4.240 0.000) 9.892 6.870 ( -5.055 -1.194 0.000) 5.194 6.911 ( 5.444 -0.425 0.000) 5.461 7.019 ( -0.995 2.094 0.000) 2.319 7.081 ( 0.154 2.601 0.000) 2.605 7.160 ( -4.375 4.931 0.000) 6.592 7.277 ( 4.877 -3.491 0.000) 5.998 7.338 ( -1.324 -1.201 0.000) 1.788 7.426 ( 7.044 3.286 0.000) 7.773 7.559 ( -3.398 4.828 0.000) 5.904 7.621 ( 0.523 -1.301 0.000) 1.402 7.639 ( -5.740 -1.073 0.000) 5.839 8.097 ( 4.906 5.614 0.000) 7.456 8.243 ( -9.506 4.943 0.000) 10.714 8.515 ( 5.250 -1.511 0.000) 5.463 8.615 ( -5.076 -0.308 0.000) 5.086 9.071 ( 1.980 -7.848 0.000) 8.094 9.108 ( -1.749 -8.658 0.000) 8.833 9.192 ( 1.144 -7.960 0.000) 8.042 9.209 ( -0.510 -8.613 0.000) 8.628 ======================= Grid point 28 (17/56) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 0.000 16.377 0.000) 16.377 2.069 ( 0.000 13.857 0.000) 13.857 2.237 ( 0.000 10.466 0.000) 10.466 2.391 ( 0.000 13.050 0.000) 13.050 2.456 ( 0.000 11.273 0.000) 11.273 2.501 ( 0.000 5.428 0.000) 5.428 2.517 ( 0.000 13.987 0.000) 13.987 2.755 ( 0.000 -2.915 0.000) 2.915 2.767 ( 0.000 3.800 0.000) 3.800 2.827 ( 0.000 -0.146 0.000) 0.146 2.905 ( 0.000 -2.772 0.000) 2.772 3.047 ( 0.000 -6.604 0.000) 6.604 3.178 ( 0.000 2.870 0.000) 2.870 3.457 ( 0.000 -14.746 0.000) 14.746 3.526 ( 0.000 -1.984 0.000) 1.984 3.670 ( 0.000 23.941 0.000) 23.941 3.674 ( 0.000 -10.845 0.000) 10.845 3.762 ( 0.000 -12.270 0.000) 12.270 3.785 ( 0.000 -8.712 0.000) 8.712 3.925 ( 0.000 12.520 0.000) 12.520 3.982 ( 0.000 15.649 0.000) 15.649 4.145 ( 0.000 12.023 0.000) 12.023 4.239 ( 0.000 21.999 0.000) 21.999 4.484 ( 0.000 22.433 0.000) 22.433 5.100 ( 0.000 -1.377 0.000) 1.377 5.192 ( 0.000 -3.475 0.000) 3.475 5.394 ( 0.000 3.882 0.000) 3.882 5.404 ( 0.000 1.355 0.000) 1.355 5.516 ( 0.000 -1.566 0.000) 1.566 5.556 ( 0.000 3.161 0.000) 3.161 5.677 ( 0.000 0.502 0.000) 0.502 5.893 ( 0.000 -7.823 0.000) 7.823 6.136 ( 0.000 -2.266 0.000) 2.266 6.213 ( 0.000 4.073 0.000) 4.073 6.241 ( 0.000 0.115 0.000) 0.115 6.243 ( 0.000 -1.481 0.000) 1.481 6.251 ( 0.000 -1.845 0.000) 1.845 6.529 ( 0.000 -7.519 0.000) 7.519 6.630 ( 0.000 2.060 0.000) 2.060 6.632 ( 0.000 1.913 0.000) 1.913 6.838 ( 0.000 -2.329 0.000) 2.329 6.894 ( 0.000 3.745 0.000) 3.745 6.920 ( 0.000 -3.613 0.000) 3.613 6.944 ( 0.000 -2.572 0.000) 2.572 7.097 ( 0.000 2.001 0.000) 2.001 7.148 ( 0.000 -2.948 0.000) 2.948 7.277 ( 0.000 3.545 0.000) 3.545 7.300 ( 0.000 1.732 0.000) 1.732 7.331 ( 0.000 0.843 0.000) 0.843 7.441 ( 0.000 3.522 0.000) 3.522 7.832 ( 0.000 5.444 0.000) 5.444 7.957 ( 0.000 -4.708 0.000) 4.708 8.164 ( 0.000 0.854 0.000) 0.854 8.270 ( 0.000 0.697 0.000) 0.697 8.738 ( 0.000 2.227 0.000) 2.227 8.790 ( 0.000 0.394 0.000) 0.394 8.864 ( 0.000 -1.855 0.000) 1.855 8.981 ( 0.000 -7.496 0.000) 7.496 9.030 ( 0.000 -7.347 0.000) 7.347 9.072 ( 0.000 -5.924 0.000) 5.924 ======================= Grid point 29 (18/56) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -2.593 13.414 0.000) 13.662 2.053 ( 2.294 14.655 0.000) 14.834 2.230 ( -0.032 10.045 0.000) 10.045 2.394 ( 0.625 11.455 0.000) 11.472 2.478 ( -1.352 8.018 0.000) 8.131 2.487 ( 1.995 8.549 0.000) 8.779 2.542 ( 1.845 11.743 0.000) 11.887 2.725 ( -2.808 -3.801 0.000) 4.726 2.776 ( 0.822 3.183 0.000) 3.287 2.789 ( -3.541 1.942 0.000) 4.038 2.913 ( -0.680 -2.262 0.000) 2.362 3.047 ( 0.850 -3.602 0.000) 3.701 3.165 ( -2.111 4.222 0.000) 4.720 3.381 ( -6.343 -13.153 0.000) 14.603 3.412 ( -8.744 -3.125 0.000) 9.286 3.618 ( -6.521 -3.790 0.000) 7.542 3.726 ( 5.030 21.136 0.000) 21.726 3.759 ( -0.139 -6.981 0.000) 6.982 3.833 ( 5.538 -12.595 0.000) 13.759 3.967 ( 3.441 10.339 0.000) 10.896 4.052 ( 5.827 12.306 0.000) 13.616 4.205 ( 5.012 10.734 0.000) 11.847 4.230 ( -0.482 20.779 0.000) 20.784 4.470 ( -1.485 21.898 0.000) 21.949 5.040 ( -3.138 -0.384 0.000) 3.162 5.240 ( 2.607 0.543 0.000) 2.663 5.350 ( -3.450 4.676 0.000) 5.811 5.497 ( 8.718 -2.795 0.000) 9.155 5.528 ( -1.378 4.399 0.000) 4.610 5.563 ( 2.489 -1.466 0.000) 2.889 5.683 ( 0.466 0.346 0.000) 0.581 5.870 ( -2.239 -6.622 0.000) 6.990 6.164 ( 1.194 -3.132 0.000) 3.352 6.173 ( -3.799 3.474 0.000) 5.148 6.242 ( -0.640 0.073 0.000) 0.644 6.257 ( 2.255 -0.783 0.000) 2.387 6.294 ( 4.205 -1.996 0.000) 4.655 6.490 ( -3.086 -6.509 0.000) 7.204 6.558 ( -3.216 3.302 0.000) 4.609 6.686 ( 2.994 0.985 0.000) 3.152 6.847 ( -5.544 -1.983 0.000) 5.888 6.866 ( -2.579 3.571 0.000) 4.405 6.911 ( 6.111 -3.343 0.000) 6.966 6.970 ( 1.600 -2.749 0.000) 3.181 7.078 ( -2.222 0.945 0.000) 2.415 7.165 ( 1.581 -2.808 0.000) 3.222 7.246 ( -4.235 1.914 0.000) 4.648 7.312 ( 1.119 1.271 0.000) 1.694 7.346 ( 2.559 2.581 0.000) 3.634 7.475 ( 3.166 1.515 0.000) 3.509 7.801 ( -2.899 5.930 0.000) 6.600 7.917 ( -4.233 -3.436 0.000) 5.452 8.162 ( -0.120 2.858 0.000) 2.861 8.304 ( 3.276 -0.467 0.000) 3.309 8.653 ( -6.692 3.103 0.000) 7.377 8.789 ( -1.504 0.382 0.000) 1.552 8.892 ( 1.947 -2.840 0.000) 3.443 8.976 ( -0.467 -7.458 0.000) 7.473 9.033 ( 0.205 -7.590 0.000) 7.593 9.048 ( -2.014 -6.450 0.000) 6.757 ======================= Grid point 30 (19/56) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 0.806 10.176 0.000) 10.208 2.104 ( 2.802 9.688 0.000) 10.085 2.263 ( 3.596 8.897 0.000) 9.597 2.409 ( -2.210 5.697 0.000) 6.110 2.431 ( 0.114 9.089 0.000) 9.089 2.519 ( -5.950 0.897 0.000) 6.017 2.556 ( 4.245 8.948 0.000) 9.904 2.698 ( -0.465 0.699 0.000) 0.840 2.713 ( -1.691 6.788 0.000) 6.995 2.794 ( -0.192 1.344 0.000) 1.358 2.852 ( -3.181 2.655 0.000) 4.143 3.050 ( -3.173 -0.450 0.000) 3.205 3.081 ( -6.166 6.589 0.000) 9.025 3.204 ( -12.320 0.136 0.000) 12.321 3.312 ( 1.717 -10.623 0.000) 10.761 3.578 ( 2.237 1.774 0.000) 2.855 3.694 ( -5.137 -10.722 0.000) 11.889 3.808 ( 1.832 13.413 0.000) 13.538 3.974 ( 7.477 -5.645 0.000) 9.369 4.032 ( 3.524 9.963 0.000) 10.568 4.168 ( 5.635 9.212 0.000) 10.799 4.240 ( 1.537 16.668 0.000) 16.739 4.293 ( 3.447 11.146 0.000) 11.667 4.427 ( -2.865 19.575 0.000) 19.783 5.019 ( 1.147 2.156 0.000) 2.442 5.276 ( -4.332 5.371 0.000) 6.900 5.289 ( 2.843 3.335 0.000) 4.382 5.488 ( -2.522 6.284 0.000) 6.771 5.620 ( 3.283 -0.267 0.000) 3.294 5.683 ( 8.879 -5.560 0.000) 10.477 5.695 ( 0.988 0.275 0.000) 1.025 5.821 ( -2.355 -2.711 0.000) 3.592 6.085 ( -4.465 1.428 0.000) 4.688 6.117 ( -4.916 -1.147 0.000) 5.048 6.186 ( -4.986 0.393 0.000) 5.001 6.337 ( 0.730 -3.478 0.000) 3.554 6.387 ( 6.225 -2.829 0.000) 6.838 6.471 ( 3.830 -3.630 0.000) 5.277 6.548 ( 2.081 3.925 0.000) 4.443 6.753 ( 2.728 0.760 0.000) 2.832 6.758 ( -2.974 0.397 0.000) 3.000 6.802 ( -2.490 2.411 0.000) 3.466 6.987 ( -4.248 -2.740 0.000) 5.055 7.005 ( 2.543 -1.356 0.000) 2.882 7.056 ( 5.323 -3.389 0.000) 6.310 7.149 ( -5.790 -0.373 0.000) 5.802 7.195 ( 0.968 -3.241 0.000) 3.383 7.303 ( -1.329 -1.965 0.000) 2.372 7.422 ( 4.537 4.592 0.000) 6.455 7.552 ( 4.471 0.343 0.000) 4.484 7.735 ( -3.619 6.484 0.000) 7.425 7.801 ( -7.335 -0.122 0.000) 7.336 8.168 ( 1.098 5.199 0.000) 5.314 8.384 ( 4.881 -1.248 0.000) 5.038 8.506 ( -8.324 3.857 0.000) 9.174 8.725 ( -5.094 0.569 0.000) 5.126 8.916 ( 0.666 -4.597 0.000) 4.645 8.964 ( -0.802 -7.291 0.000) 7.335 9.022 ( -0.365 -7.427 0.000) 7.436 9.036 ( 0.047 -7.996 0.000) 7.996 ======================= Grid point 31 (20/56) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 6.427 4.177 0.000) 7.665 2.159 ( 1.813 4.928 0.000) 5.251 2.303 ( -3.398 0.757 0.000) 3.481 2.320 ( -4.885 4.619 0.000) 6.723 2.418 ( 1.681 5.804 0.000) 6.043 2.466 ( 0.779 7.022 0.000) 7.065 2.595 ( -1.380 3.804 0.000) 4.047 2.619 ( -3.930 5.263 0.000) 6.569 2.778 ( 4.178 8.213 0.000) 9.214 2.798 ( 6.061 3.312 0.000) 6.907 2.883 ( 3.302 4.169 0.000) 5.318 2.936 ( -9.177 9.202 0.000) 12.996 2.941 ( -5.941 1.250 0.000) 6.071 2.999 ( -7.458 2.989 0.000) 8.035 3.420 ( 7.567 -7.430 0.000) 10.605 3.564 ( -6.890 -4.483 0.000) 8.220 3.672 ( 5.349 -0.730 0.000) 5.399 3.775 ( -4.466 6.403 0.000) 7.807 4.089 ( 3.821 0.516 0.000) 3.855 4.100 ( 2.487 7.370 0.000) 7.779 4.250 ( 2.669 8.618 0.000) 9.022 4.268 ( 0.716 11.382 0.000) 11.405 4.335 ( 1.379 13.640 0.000) 13.710 4.370 ( -2.661 16.252 0.000) 16.468 5.079 ( 4.731 4.088 0.000) 6.253 5.181 ( -5.413 5.018 0.000) 7.381 5.353 ( 3.774 5.187 0.000) 6.415 5.428 ( -3.733 6.483 0.000) 7.481 5.689 ( 3.635 0.931 0.000) 3.752 5.733 ( 3.179 1.041 0.000) 3.345 5.744 ( -1.742 -2.560 0.000) 3.097 5.798 ( -2.070 2.006 0.000) 2.883 6.038 ( -2.052 -0.331 0.000) 2.078 6.047 ( -1.173 -1.287 0.000) 1.741 6.121 ( 2.445 -2.838 0.000) 3.746 6.249 ( -7.431 -6.141 0.000) 9.640 6.509 ( 6.082 1.156 0.000) 6.191 6.586 ( -0.195 4.523 0.000) 4.527 6.627 ( 8.766 -3.359 0.000) 9.388 6.701 ( -3.161 0.845 0.000) 3.272 6.730 ( 0.460 2.841 0.000) 2.878 6.848 ( -7.680 -1.076 0.000) 7.756 6.884 ( 5.705 -1.579 0.000) 5.919 7.017 ( -6.606 -1.179 0.000) 6.710 7.088 ( 4.579 -2.274 0.000) 5.112 7.165 ( 2.458 -5.273 0.000) 5.818 7.182 ( -0.156 -3.979 0.000) 3.982 7.258 ( -3.442 -5.291 0.000) 6.312 7.524 ( 6.148 5.173 0.000) 8.035 7.626 ( 2.961 1.929 0.000) 3.534 7.654 ( -7.172 2.965 0.000) 7.761 7.675 ( -2.831 5.436 0.000) 6.129 8.220 ( 4.692 5.863 0.000) 7.509 8.345 ( -7.940 4.936 0.000) 9.349 8.488 ( 5.891 -1.178 0.000) 6.008 8.609 ( -6.527 -0.443 0.000) 6.542 8.929 ( 0.796 -5.863 0.000) 5.917 8.946 ( -0.963 -6.790 0.000) 6.858 9.026 ( 0.444 -7.949 0.000) 7.962 9.033 ( -0.279 -8.148 0.000) 8.153 ======================= Grid point 35 (21/56) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 0.000 9.534 0.000) 9.534 2.288 ( 0.000 8.282 0.000) 8.282 2.484 ( 0.000 12.653 0.000) 12.653 2.544 ( 0.000 -1.008 0.000) 1.008 2.618 ( 0.000 -6.791 0.000) 6.791 2.630 ( 0.000 9.269 0.000) 9.269 2.658 ( 0.000 6.542 0.000) 6.542 2.763 ( 0.000 5.209 0.000) 5.209 2.818 ( 0.000 0.407 0.000) 0.407 2.833 ( 0.000 -2.814 0.000) 2.814 2.873 ( 0.000 5.175 0.000) 5.175 2.968 ( 0.000 -0.168 0.000) 0.168 3.194 ( 0.000 -10.270 0.000) 10.270 3.220 ( 0.000 -0.188 0.000) 0.188 3.408 ( 0.000 -11.145 0.000) 11.145 3.497 ( 0.000 -0.549 0.000) 0.549 3.512 ( 0.000 -10.237 0.000) 10.237 3.621 ( 0.000 -6.436 0.000) 6.436 4.022 ( 0.000 11.186 0.000) 11.186 4.118 ( 0.000 5.859 0.000) 5.859 4.294 ( 0.000 11.598 0.000) 11.598 4.359 ( 0.000 7.447 0.000) 7.447 4.669 ( 0.000 17.461 0.000) 17.461 4.829 ( 0.000 10.426 0.000) 10.426 5.081 ( 0.000 -0.208 0.000) 0.208 5.132 ( 0.000 -2.322 0.000) 2.322 5.444 ( 0.000 1.507 0.000) 1.507 5.478 ( 0.000 5.150 0.000) 5.150 5.492 ( 0.000 -0.892 0.000) 0.892 5.645 ( 0.000 4.391 0.000) 4.391 5.701 ( 0.000 1.148 0.000) 1.148 5.735 ( 0.000 -7.371 0.000) 7.371 6.106 ( 0.000 -0.410 0.000) 0.410 6.198 ( 0.000 -2.906 0.000) 2.906 6.239 ( 0.000 0.903 0.000) 0.903 6.253 ( 0.000 1.052 0.000) 1.052 6.278 ( 0.000 1.694 0.000) 1.694 6.383 ( 0.000 -6.218 0.000) 6.218 6.636 ( 0.000 -0.224 0.000) 0.224 6.657 ( 0.000 0.370 0.000) 0.370 6.845 ( 0.000 2.276 0.000) 2.276 6.852 ( 0.000 -2.404 0.000) 2.404 6.879 ( 0.000 -3.118 0.000) 3.118 6.932 ( 0.000 0.011 0.000) 0.011 7.090 ( 0.000 -2.093 0.000) 2.093 7.098 ( 0.000 -1.373 0.000) 1.373 7.314 ( 0.000 0.951 0.000) 0.951 7.336 ( 0.000 -0.154 0.000) 0.154 7.366 ( 0.000 3.639 0.000) 3.639 7.468 ( 0.000 -0.546 0.000) 0.546 7.908 ( 0.000 -0.364 0.000) 0.364 7.908 ( 0.000 1.868 0.000) 1.868 8.204 ( 0.000 2.481 0.000) 2.481 8.272 ( 0.000 -0.533 0.000) 0.533 8.778 ( 0.000 1.600 0.000) 1.600 8.805 ( 0.000 1.236 0.000) 1.236 8.834 ( 0.000 -1.126 0.000) 1.126 8.865 ( 0.000 -3.512 0.000) 3.512 8.903 ( 0.000 -4.781 0.000) 4.781 8.951 ( 0.000 -5.497 0.000) 5.497 ======================= Grid point 36 (22/56) ======================= q-point: ( 0.14 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( -3.452 8.431 0.000) 9.110 2.270 ( -1.917 7.717 0.000) 7.952 2.464 ( -1.846 9.743 0.000) 9.916 2.523 ( -2.263 -0.976 0.000) 2.465 2.581 ( -3.426 -4.017 0.000) 5.279 2.614 ( -1.248 7.963 0.000) 8.060 2.666 ( 0.897 5.831 0.000) 5.900 2.756 ( -0.904 2.674 0.000) 2.823 2.811 ( -0.101 0.093 0.000) 0.137 2.847 ( 0.692 -3.071 0.000) 3.148 2.866 ( -0.373 6.937 0.000) 6.947 3.012 ( 4.088 0.297 0.000) 4.099 3.151 ( -3.681 -7.799 0.000) 8.624 3.246 ( 1.378 2.330 0.000) 2.707 3.314 ( -5.660 -7.175 0.000) 9.139 3.441 ( -5.199 -6.762 0.000) 8.529 3.617 ( 3.978 -6.711 0.000) 7.801 3.646 ( 6.143 -5.536 0.000) 8.270 4.035 ( 0.846 9.910 0.000) 9.946 4.131 ( 1.083 4.880 0.000) 4.999 4.316 ( 2.361 10.915 0.000) 11.168 4.403 ( 3.891 6.717 0.000) 7.763 4.649 ( -1.794 17.350 0.000) 17.442 4.814 ( -1.981 10.580 0.000) 10.764 5.062 ( -0.079 2.400 0.000) 2.402 5.207 ( 5.546 -3.465 0.000) 6.539 5.430 ( -1.285 3.112 0.000) 3.367 5.507 ( 3.360 3.423 0.000) 4.796 5.524 ( 2.779 -1.796 0.000) 3.309 5.636 ( -0.742 4.764 0.000) 4.821 5.702 ( 0.100 0.974 0.000) 0.979 5.732 ( -0.077 -6.633 0.000) 6.633 6.120 ( 0.891 -0.715 0.000) 1.142 6.228 ( 2.770 -3.761 0.000) 4.671 6.231 ( -3.434 1.765 0.000) 3.861 6.252 ( -2.057 0.788 0.000) 2.203 6.262 ( 2.356 0.887 0.000) 2.517 6.374 ( -0.395 -4.569 0.000) 4.586 6.611 ( -1.570 1.993 0.000) 2.537 6.679 ( 2.863 -1.343 0.000) 3.162 6.812 ( -3.105 -0.887 0.000) 3.229 6.882 ( 2.676 0.514 0.000) 2.725 6.892 ( 1.168 -4.119 0.000) 4.281 6.915 ( -1.955 1.047 0.000) 2.218 7.063 ( -2.533 -1.509 0.000) 2.949 7.104 ( 0.396 -2.779 0.000) 2.807 7.278 ( -4.402 1.273 0.000) 4.582 7.316 ( -1.873 -0.445 0.000) 1.926 7.408 ( 4.160 3.033 0.000) 5.149 7.488 ( 2.479 -0.326 0.000) 2.501 7.885 ( -2.038 1.314 0.000) 2.425 7.887 ( -2.361 1.043 0.000) 2.581 8.224 ( 1.765 2.857 0.000) 3.358 8.293 ( 2.329 -0.699 0.000) 2.432 8.718 ( -5.294 3.359 0.000) 6.269 8.800 ( -1.295 0.672 0.000) 1.459 8.842 ( 0.394 -2.059 0.000) 2.097 8.860 ( -0.493 -3.581 0.000) 3.615 8.901 ( -0.280 -5.016 0.000) 5.023 8.917 ( -3.049 -6.017 0.000) 6.746 ======================= Grid point 37 (23/56) ======================= q-point: ( 0.29 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( -3.542 6.953 0.000) 7.803 2.223 ( -2.272 3.812 0.000) 4.437 2.389 ( -6.434 -1.939 0.000) 6.719 2.449 ( -5.517 -2.406 0.000) 6.019 2.538 ( 0.164 6.640 0.000) 6.642 2.599 ( -0.032 6.528 0.000) 6.528 2.677 ( -0.432 2.813 0.000) 2.846 2.726 ( -2.032 0.442 0.000) 2.079 2.822 ( 2.155 1.448 0.000) 2.596 2.869 ( 0.735 8.130 0.000) 8.163 2.872 ( 2.003 -1.455 0.000) 2.476 3.055 ( -1.830 1.470 0.000) 2.347 3.137 ( 4.657 -4.324 0.000) 6.355 3.182 ( -5.924 1.780 0.000) 6.185 3.224 ( -6.371 1.638 0.000) 6.578 3.379 ( -1.322 -11.129 0.000) 11.207 3.660 ( 4.103 1.067 0.000) 4.240 3.838 ( 10.889 -6.786 0.000) 12.831 4.025 ( -2.513 7.989 0.000) 8.375 4.150 ( 0.728 2.260 0.000) 2.374 4.377 ( 3.635 9.553 0.000) 10.221 4.484 ( 4.103 5.936 0.000) 7.216 4.604 ( -2.989 15.452 0.000) 15.739 4.744 ( -5.079 10.041 0.000) 11.253 5.096 ( 3.620 5.143 0.000) 6.289 5.314 ( 5.401 -2.031 0.000) 5.770 5.389 ( -3.212 5.398 0.000) 6.281 5.564 ( -0.312 -1.243 0.000) 1.281 5.608 ( 6.315 -0.386 0.000) 6.327 5.642 ( 2.526 3.981 0.000) 4.714 5.712 ( 1.463 0.925 0.000) 1.730 5.749 ( 2.450 -4.207 0.000) 4.869 6.098 ( -3.488 -0.091 0.000) 3.489 6.128 ( -6.625 2.157 0.000) 6.968 6.182 ( -5.302 -0.678 0.000) 5.345 6.235 ( -3.289 -5.602 0.000) 6.496 6.364 ( 8.145 0.218 0.000) 8.148 6.416 ( 5.691 -1.979 0.000) 6.025 6.627 ( 3.362 3.757 0.000) 5.042 6.756 ( 4.321 -1.127 0.000) 4.466 6.774 ( -0.188 1.539 0.000) 1.551 6.843 ( -4.659 1.774 0.000) 4.986 6.913 ( -1.418 -2.900 0.000) 3.228 6.930 ( 2.870 -5.096 0.000) 5.848 7.010 ( -1.432 -1.205 0.000) 1.872 7.108 ( -0.261 -4.571 0.000) 4.578 7.159 ( -7.428 1.417 0.000) 7.562 7.255 ( -4.576 -2.603 0.000) 5.265 7.506 ( 5.732 3.422 0.000) 6.676 7.568 ( 5.341 0.550 0.000) 5.370 7.820 ( -4.358 1.959 0.000) 4.778 7.835 ( -3.133 2.561 0.000) 4.047 8.264 ( 2.475 3.942 0.000) 4.655 8.360 ( 4.455 -1.228 0.000) 4.621 8.591 ( -7.524 4.452 0.000) 8.742 8.729 ( -6.224 -0.416 0.000) 6.237 8.840 ( -0.499 -2.786 0.000) 2.831 8.848 ( -0.649 -3.670 0.000) 3.727 8.878 ( -0.464 -6.061 0.000) 6.079 8.894 ( -0.407 -5.490 0.000) 5.505 ======================= Grid point 38 (24/56) ======================= q-point: ( 0.43 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 0.771 2.829 0.000) 2.932 2.191 ( -2.123 0.181 0.000) 2.131 2.278 ( -2.282 -2.823 0.000) 3.630 2.330 ( -5.817 -3.253 0.000) 6.665 2.567 ( 2.125 7.081 0.000) 7.393 2.600 ( -0.709 5.501 0.000) 5.546 2.661 ( -0.080 2.283 0.000) 2.284 2.685 ( -2.045 1.443 0.000) 2.503 2.891 ( 1.357 5.493 0.000) 5.658 2.902 ( 1.940 1.305 0.000) 2.339 2.913 ( 5.228 2.466 0.000) 5.780 3.035 ( 1.018 5.698 0.000) 5.788 3.053 ( -7.703 2.111 0.000) 7.987 3.099 ( -5.255 5.359 0.000) 7.506 3.242 ( 5.350 -7.076 0.000) 8.871 3.331 ( -3.807 -10.635 0.000) 11.295 3.785 ( 7.987 5.975 0.000) 9.974 3.933 ( -6.757 7.351 0.000) 9.985 4.031 ( 8.401 -5.045 0.000) 9.799 4.138 ( -2.670 -1.688 0.000) 3.159 4.450 ( 4.038 9.389 0.000) 10.220 4.533 ( -4.320 11.684 0.000) 12.457 4.557 ( 3.714 6.641 0.000) 7.609 4.639 ( -5.151 8.534 0.000) 9.968 5.192 ( 5.914 6.538 0.000) 8.815 5.305 ( -5.395 6.639 0.000) 8.555 5.417 ( 5.318 -0.391 0.000) 5.333 5.512 ( -4.291 0.233 0.000) 4.297 5.701 ( 2.849 0.100 0.000) 2.851 5.705 ( 2.511 2.073 0.000) 3.256 5.772 ( 4.371 1.559 0.000) 4.641 5.818 ( 2.059 -1.072 0.000) 2.321 6.022 ( -2.273 -0.140 0.000) 2.277 6.027 ( -2.366 -0.375 0.000) 2.396 6.080 ( -3.792 -1.804 0.000) 4.199 6.127 ( -6.696 -5.381 0.000) 8.590 6.532 ( 8.845 1.020 0.000) 8.904 6.576 ( 9.687 -1.577 0.000) 9.814 6.681 ( -2.987 4.135 0.000) 5.101 6.714 ( -4.487 0.714 0.000) 4.544 6.791 ( 1.094 3.288 0.000) 3.465 6.823 ( -4.269 -0.721 0.000) 4.330 6.869 ( 4.869 -0.170 0.000) 4.872 6.981 ( -2.104 -4.217 0.000) 4.713 7.026 ( -1.764 -0.615 0.000) 1.868 7.042 ( 3.595 -5.188 0.000) 6.312 7.083 ( -2.118 -5.281 0.000) 5.690 7.150 ( -5.903 -4.938 0.000) 7.696 7.620 ( 5.922 3.963 0.000) 7.126 7.673 ( 5.276 1.743 0.000) 5.556 7.727 ( -5.215 3.536 0.000) 6.301 7.765 ( -4.230 2.682 0.000) 5.009 8.330 ( 4.710 4.756 0.000) 6.694 8.446 ( -7.161 4.823 0.000) 8.634 8.461 ( 6.004 -1.640 0.000) 6.224 8.591 ( -7.395 -1.500 0.000) 7.545 8.834 ( -0.073 -3.231 0.000) 3.232 8.837 ( -0.410 -3.570 0.000) 3.593 8.879 ( 0.294 -5.819 0.000) 5.827 8.886 ( -0.383 -5.796 0.000) 5.808 ======================= Grid point 42 (25/56) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 0.000 -7.136 0.000) 7.136 2.444 ( 0.000 7.136 0.000) 7.136 2.462 ( 0.000 -7.945 0.000) 7.945 2.462 ( 0.000 7.945 0.000) 7.945 2.709 ( 0.000 -8.127 0.000) 8.127 2.709 ( 0.000 8.127 0.000) 8.127 2.730 ( 0.000 -0.160 0.000) 0.160 2.730 ( 0.000 0.160 0.000) 0.160 2.811 ( 0.000 -0.162 0.000) 0.162 2.811 ( 0.000 0.162 0.000) 0.162 3.032 ( 0.000 -5.664 0.000) 5.664 3.032 ( 0.000 5.664 0.000) 5.664 3.067 ( 0.000 -11.136 0.000) 11.136 3.067 ( 0.000 11.136 0.000) 11.136 3.364 ( 0.000 -4.068 0.000) 4.068 3.364 ( 0.000 4.068 0.000) 4.068 3.521 ( 0.000 -3.044 0.000) 3.044 3.521 ( 0.000 3.044 0.000) 3.044 4.157 ( 0.000 -2.203 0.000) 2.203 4.157 ( 0.000 2.204 0.000) 2.204 4.427 ( 0.000 -1.307 0.000) 1.307 4.427 ( 0.000 1.307 0.000) 1.307 4.896 ( 0.000 -4.028 0.000) 4.028 4.896 ( 0.000 4.028 0.000) 4.028 5.095 ( 0.000 -1.354 0.000) 1.354 5.095 ( 0.000 1.354 0.000) 1.354 5.471 ( 0.000 -1.185 0.000) 1.185 5.471 ( 0.000 1.185 0.000) 1.185 5.596 ( 0.000 -6.158 0.000) 6.158 5.596 ( 0.000 6.158 0.000) 6.158 5.704 ( 0.000 -1.152 0.000) 1.152 5.704 ( 0.000 1.152 0.000) 1.152 6.133 ( 0.000 -2.844 0.000) 2.844 6.133 ( 0.000 2.844 0.000) 2.844 6.279 ( 0.000 -1.125 0.000) 1.125 6.279 ( 0.000 1.125 0.000) 1.125 6.284 ( 0.000 -3.438 0.000) 3.438 6.284 ( 0.000 3.438 0.000) 3.438 6.648 ( 0.000 -1.007 0.000) 1.007 6.648 ( 0.000 1.007 0.000) 1.007 6.835 ( 0.000 -0.834 0.000) 0.834 6.835 ( 0.000 0.834 0.000) 0.834 6.901 ( 0.000 -2.631 0.000) 2.631 6.901 ( 0.000 2.631 0.000) 2.631 7.073 ( 0.000 -0.445 0.000) 0.445 7.073 ( 0.000 0.445 0.000) 0.445 7.329 ( 0.000 -0.528 0.000) 0.528 7.329 ( 0.000 0.528 0.000) 0.528 7.432 ( 0.000 -2.684 0.000) 2.684 7.432 ( 0.000 2.684 0.000) 2.684 7.917 ( 0.000 -0.571 0.000) 0.571 7.917 ( 0.000 0.571 0.000) 0.571 8.249 ( 0.000 -1.712 0.000) 1.712 8.249 ( 0.000 1.712 0.000) 1.712 8.805 ( 0.000 -1.073 0.000) 1.073 8.805 ( 0.000 1.073 0.000) 1.073 8.841 ( 0.000 -1.117 0.000) 1.117 8.841 ( 0.000 1.117 0.000) 1.117 8.858 ( 0.000 -3.370 0.000) 3.370 8.858 ( 0.000 3.370 0.000) 3.370 ======================= Grid point 44 (26/56) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( -4.696 -6.736 0.000) 8.211 2.415 ( -4.696 6.736 0.000) 8.211 2.417 ( -3.053 -7.656 0.000) 8.243 2.417 ( -3.053 7.656 0.000) 8.243 2.696 ( -1.000 -7.112 0.000) 7.182 2.696 ( -1.000 7.112 0.000) 7.182 2.716 ( -1.443 -1.257 0.000) 1.914 2.716 ( -1.443 1.257 0.000) 1.914 2.809 ( 0.393 -0.656 0.000) 0.765 2.809 ( 0.393 0.656 0.000) 0.765 3.049 ( 1.764 -3.005 0.000) 3.484 3.049 ( 1.764 3.005 0.000) 3.484 3.067 ( -0.085 -11.321 0.000) 11.321 3.067 ( -0.085 11.321 0.000) 11.321 3.348 ( -2.389 -4.152 0.000) 4.790 3.348 ( -2.389 4.152 0.000) 4.790 3.564 ( 5.173 -1.676 0.000) 5.438 3.564 ( 5.173 1.676 0.000) 5.438 4.158 ( -0.094 -2.272 0.000) 2.274 4.158 ( -0.094 2.272 0.000) 2.274 4.454 ( 2.538 -2.054 0.000) 3.265 4.454 ( 2.538 2.054 0.000) 3.265 4.880 ( -1.992 -4.318 0.000) 4.755 4.880 ( -1.992 4.318 0.000) 4.755 5.128 ( 3.408 -3.728 0.000) 5.052 5.128 ( 3.408 3.728 0.000) 5.052 5.483 ( 1.058 -2.213 0.000) 2.453 5.483 ( 1.058 2.213 0.000) 2.453 5.604 ( 1.261 -5.612 0.000) 5.752 5.604 ( 1.261 5.612 0.000) 5.752 5.702 ( -0.174 -1.394 0.000) 1.405 5.702 ( -0.174 1.394 0.000) 1.405 6.147 ( 1.094 -3.238 0.000) 3.418 6.147 ( 1.094 3.238 0.000) 3.418 6.255 ( -2.893 -0.640 0.000) 2.963 6.255 ( -2.893 0.640 0.000) 2.963 6.301 ( 1.888 -2.668 0.000) 3.269 6.301 ( 1.888 2.668 0.000) 3.269 6.647 ( 0.833 -1.648 0.000) 1.846 6.647 ( 0.833 1.648 0.000) 1.846 6.824 ( -0.682 -2.118 0.000) 2.225 6.824 ( -0.682 2.118 0.000) 2.225 6.908 ( 0.084 -1.403 0.000) 1.406 6.908 ( 0.084 1.403 0.000) 1.406 7.058 ( -1.467 -1.326 0.000) 1.978 7.058 ( -1.467 1.326 0.000) 1.978 7.301 ( -3.376 -0.959 0.000) 3.509 7.301 ( -3.376 0.959 0.000) 3.509 7.462 ( 3.474 -2.085 0.000) 4.052 7.462 ( 3.474 2.085 0.000) 4.052 7.899 ( -1.772 -0.517 0.000) 1.846 7.899 ( -1.772 0.517 0.000) 1.846 8.271 ( 2.156 -1.606 0.000) 2.688 8.271 ( 2.156 1.607 0.000) 2.688 8.793 ( -2.504 -3.586 0.000) 4.373 8.793 ( -2.504 3.586 0.000) 4.373 8.823 ( -2.245 -2.133 0.000) 3.097 8.823 ( -2.245 2.133 0.000) 3.097 8.835 ( -0.564 -1.155 0.000) 1.286 8.835 ( -0.564 1.155 0.000) 1.286 ======================= Grid point 46 (27/56) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( -6.098 -4.332 0.000) 7.480 2.303 ( -6.098 4.332 0.000) 7.480 2.328 ( -5.762 -7.687 0.000) 9.606 2.328 ( -5.762 7.687 0.000) 9.606 2.680 ( -0.569 -5.041 0.000) 5.073 2.680 ( -0.569 5.041 0.000) 5.073 2.686 ( -1.258 -1.844 0.000) 2.233 2.686 ( -1.258 1.844 0.000) 2.233 2.844 ( 3.200 -0.979 0.000) 3.346 2.844 ( 3.200 0.979 0.000) 3.346 3.057 ( -1.174 -10.006 0.000) 10.074 3.057 ( -1.174 10.006 0.000) 10.074 3.092 ( 2.424 -1.585 0.000) 2.897 3.092 ( 2.424 1.585 0.000) 2.897 3.273 ( -4.813 -2.334 0.000) 5.350 3.273 ( -4.813 2.334 0.000) 5.350 3.715 ( 9.791 -4.639 0.000) 10.835 3.715 ( 9.791 4.639 0.000) 10.835 4.140 ( -2.161 -3.143 0.000) 3.815 4.140 ( -2.161 3.143 0.000) 3.815 4.514 ( 3.515 -3.002 0.000) 4.623 4.514 ( 3.515 3.002 0.000) 4.623 4.810 ( -5.247 -3.781 0.000) 6.467 4.810 ( -5.247 3.781 0.000) 6.468 5.218 ( 5.559 -6.122 0.000) 8.269 5.218 ( 5.559 6.122 0.000) 8.269 5.493 ( -0.731 -4.629 0.000) 4.687 5.493 ( -0.731 4.629 0.000) 4.687 5.659 ( 4.496 -4.167 0.000) 6.130 5.659 ( 4.496 4.167 0.000) 6.130 5.710 ( 1.569 -1.644 0.000) 2.272 5.710 ( 1.569 1.644 0.000) 2.272 6.133 ( -3.323 -3.641 0.000) 4.930 6.133 ( -3.323 3.641 0.000) 4.930 6.162 ( -6.346 -1.235 0.000) 6.465 6.162 ( -6.346 1.235 0.000) 6.465 6.382 ( 7.072 -1.350 0.000) 7.200 6.382 ( 7.072 1.350 0.000) 7.200 6.703 ( 4.737 -3.518 0.000) 5.900 6.703 ( 4.737 3.518 0.000) 5.900 6.831 ( 1.671 -3.979 0.000) 4.316 6.831 ( 1.671 3.979 0.000) 4.316 6.875 ( -3.850 -1.371 0.000) 4.087 6.875 ( -3.850 1.371 0.000) 4.087 7.026 ( -1.597 -2.865 0.000) 3.280 7.026 ( -1.597 2.865 0.000) 3.280 7.201 ( -6.659 -2.459 0.000) 7.099 7.201 ( -6.659 2.460 0.000) 7.099 7.558 ( 6.056 -1.560 0.000) 6.254 7.558 ( 6.056 1.560 0.000) 6.254 7.852 ( -3.111 -0.737 0.000) 3.198 7.852 ( -3.111 0.737 0.000) 3.198 8.327 ( 3.633 -2.224 0.000) 4.260 8.327 ( 3.633 2.224 0.000) 4.260 8.684 ( -7.379 -4.102 0.000) 8.442 8.684 ( -7.379 4.102 0.000) 8.442 8.809 ( -0.221 -0.242 0.000) 0.327 8.809 ( -0.221 0.242 0.000) 0.327 8.822 ( -0.701 -1.226 0.000) 1.413 8.822 ( -0.701 1.226 0.000) 1.413 ======================= Grid point 48 (28/56) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -2.268 -2.465 0.000) 3.349 2.215 ( -2.268 2.465 0.000) 3.349 2.229 ( -3.536 -5.264 0.000) 6.341 2.229 ( -3.536 5.264 0.000) 6.341 2.673 ( -0.226 -1.367 0.000) 1.386 2.673 ( -0.226 1.367 0.000) 1.386 2.673 ( -0.189 -2.887 0.000) 2.893 2.673 ( -0.189 2.887 0.000) 2.893 2.924 ( 4.861 -1.153 0.000) 4.996 2.924 ( 4.861 1.153 0.000) 4.996 3.012 ( -3.724 -5.562 0.000) 6.693 3.012 ( -3.724 5.562 0.000) 6.693 3.137 ( 2.262 -4.237 0.000) 4.804 3.137 ( 2.262 4.237 0.000) 4.804 3.189 ( -3.529 -4.069 0.000) 5.386 3.189 ( -3.529 4.069 0.000) 5.386 3.910 ( 9.678 -6.247 0.000) 11.518 3.910 ( 9.678 6.247 0.000) 11.518 4.063 ( -6.009 -5.218 0.000) 7.959 4.063 ( -6.009 5.218 0.000) 7.959 4.590 ( 4.576 -3.229 0.000) 5.601 4.590 ( 4.576 3.229 0.000) 5.601 4.695 ( -6.190 -3.155 0.000) 6.948 4.695 ( -6.190 3.155 0.000) 6.948 5.332 ( 6.100 -6.491 0.000) 8.908 5.332 ( 6.100 6.491 0.000) 8.908 5.439 ( -4.652 -5.931 0.000) 7.538 5.439 ( -4.652 5.931 0.000) 7.538 5.758 ( 4.507 -4.007 0.000) 6.030 5.758 ( 4.507 4.007 0.000) 6.030 5.766 ( 3.227 -2.323 0.000) 3.976 5.766 ( 3.227 2.323 0.000) 3.976 6.042 ( -4.794 -1.678 0.000) 5.079 6.042 ( -4.794 1.678 0.000) 5.079 6.043 ( -4.491 -2.402 0.000) 5.093 6.043 ( -4.491 2.402 0.000) 5.093 6.552 ( 9.783 -0.963 0.000) 9.830 6.552 ( 9.783 0.963 0.000) 9.830 6.726 ( -6.874 -0.326 0.000) 6.882 6.726 ( -6.874 0.326 0.000) 6.882 6.845 ( 4.423 -2.370 0.000) 5.018 6.845 ( 4.423 2.370 0.000) 5.018 6.875 ( 1.953 -4.916 0.000) 5.289 6.875 ( 1.953 4.916 0.000) 5.289 7.000 ( -0.622 -1.783 0.000) 1.888 7.000 ( -0.622 1.783 0.000) 1.888 7.063 ( -6.892 -3.318 0.000) 7.650 7.063 ( -6.892 3.318 0.000) 7.650 7.677 ( 5.986 -1.397 0.000) 6.147 7.677 ( 5.986 1.397 0.000) 6.147 7.779 ( -4.518 -1.160 0.000) 4.664 7.779 ( -4.518 1.160 0.000) 4.664 8.413 ( 5.450 -3.158 0.000) 6.299 8.413 ( 5.450 3.158 0.000) 6.299 8.538 ( -7.409 -3.745 0.000) 8.302 8.538 ( -7.409 3.745 0.000) 8.302 8.807 ( 0.025 -0.959 0.000) 0.959 8.807 ( 0.025 0.959 0.000) 0.959 8.811 ( -0.412 -1.214 0.000) 1.282 8.811 ( -0.412 1.214 0.000) 1.282 ======================= Grid point 91 (29/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 0.000 26.807) 26.807 0.606 ( 0.000 0.000 27.438) 27.438 1.003 ( 0.000 0.000 39.288) 39.288 1.137 ( 0.000 0.000 -24.108) 24.108 1.186 ( 0.000 0.000 -17.071) 17.071 1.952 ( 0.000 0.000 -37.392) 37.392 2.036 ( 0.000 0.000 15.116) 15.116 2.055 ( 0.000 0.000 15.674) 15.674 2.328 ( 0.000 0.000 -9.206) 9.206 2.350 ( 0.000 0.000 -15.707) 15.707 2.486 ( 0.000 0.000 1.118) 1.118 2.513 ( 0.000 0.000 -1.200) 1.200 2.608 ( 0.000 0.000 10.948) 10.948 2.823 ( 0.000 0.000 -2.061) 2.061 2.917 ( 0.000 0.000 0.434) 0.434 2.923 ( 0.000 0.000 -0.126) 0.126 3.047 ( 0.000 0.000 1.239) 1.239 3.201 ( 0.000 0.000 -7.926) 7.926 3.815 ( 0.000 0.000 17.368) 17.368 3.991 ( 0.000 0.000 15.139) 15.139 4.115 ( 0.000 0.000 -8.727) 8.727 4.268 ( 0.000 0.000 -9.615) 9.615 4.677 ( 0.000 0.000 0.167) 0.167 4.698 ( 0.000 0.000 -1.796) 1.796 5.434 ( 0.000 0.000 3.413) 3.413 5.488 ( 0.000 0.000 1.234) 1.234 5.504 ( 0.000 0.000 -1.069) 1.069 5.555 ( 0.000 0.000 -6.292) 6.292 5.773 ( 0.000 0.000 0.613) 0.613 5.792 ( 0.000 0.000 -0.866) 0.866 5.896 ( 0.000 0.000 1.302) 1.302 5.927 ( 0.000 0.000 -1.432) 1.432 5.998 ( 0.000 0.000 2.573) 2.573 6.069 ( 0.000 0.000 -3.876) 3.876 6.157 ( 0.000 0.000 4.738) 4.738 6.254 ( 0.000 0.000 -3.598) 3.598 6.338 ( 0.000 0.000 6.141) 6.141 6.408 ( 0.000 0.000 7.218) 7.218 6.480 ( 0.000 0.000 -6.902) 6.902 6.552 ( 0.000 0.000 -5.158) 5.158 6.661 ( 0.000 0.000 7.911) 7.911 6.721 ( 0.000 0.000 2.912) 2.912 6.747 ( 0.000 0.000 0.026) 0.026 6.869 ( 0.000 0.000 -10.163) 10.163 6.873 ( 0.000 0.000 0.839) 0.839 6.904 ( 0.000 0.000 -1.577) 1.577 7.114 ( 0.000 0.000 1.273) 1.273 7.149 ( 0.000 0.000 -2.006) 2.006 7.199 ( 0.000 0.000 1.014) 1.014 7.222 ( 0.000 0.000 -0.969) 0.969 7.639 ( 0.000 0.000 13.231) 13.231 7.944 ( 0.000 0.000 -14.146) 14.146 8.460 ( 0.000 0.000 0.490) 0.490 8.460 ( 0.000 0.000 1.462) 1.462 8.643 ( 0.000 0.000 1.589) 1.589 8.697 ( 0.000 0.000 -2.377) 2.377 8.983 ( 0.000 0.000 6.982) 6.982 9.110 ( 0.000 0.000 -4.143) 4.143 9.548 ( 0.000 0.000 0.047) 0.047 9.553 ( 0.000 0.000 -0.349) 0.349 ======================= Grid point 92 (30/56) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 14.274 0.000 19.482) 24.152 0.813 ( 19.865 0.000 18.817) 27.362 1.191 ( 6.367 0.000 -21.212) 22.147 1.257 ( 11.644 0.000 -21.087) 24.088 1.403 ( 29.037 0.000 32.513) 43.592 2.041 ( 1.554 0.000 13.741) 13.828 2.107 ( 5.221 0.000 14.652) 15.554 2.147 ( 16.546 0.000 -27.985) 32.511 2.312 ( -3.331 0.000 -13.806) 14.202 2.363 ( 3.387 0.000 -8.601) 9.244 2.445 ( -4.221 0.000 1.379) 4.441 2.480 ( -3.463 0.000 -1.605) 3.817 2.542 ( -4.099 0.000 4.581) 6.147 2.711 ( -9.999 0.000 -5.938) 11.629 2.879 ( -3.833 0.000 0.829) 3.922 2.894 ( -2.914 0.000 -0.455) 2.949 3.100 ( 4.911 0.000 6.395) 8.063 3.294 ( 4.468 0.000 -9.118) 10.154 3.766 ( -3.535 0.000 14.530) 14.954 3.911 ( -4.996 0.000 5.276) 7.266 4.090 ( -2.947 0.000 6.429) 7.073 4.298 ( 1.730 0.000 -8.846) 9.014 4.608 ( -6.336 0.000 1.288) 6.466 4.645 ( -5.750 0.000 -0.918) 5.823 5.249 ( -8.954 0.000 7.898) 11.940 5.322 ( -10.733 0.000 3.033) 11.153 5.397 ( -9.973 0.000 -6.507) 11.908 5.472 ( -9.950 0.000 -9.427) 13.707 5.804 ( 3.222 0.000 0.752) 3.308 5.844 ( 3.582 0.000 -2.327) 4.272 5.880 ( -1.328 0.000 0.883) 1.595 5.904 ( -1.899 0.000 -1.251) 2.274 5.984 ( -1.473 0.000 3.043) 3.381 6.060 ( -1.342 0.000 -3.712) 3.947 6.226 ( 1.070 0.000 3.328) 3.495 6.321 ( 1.928 0.000 -3.920) 4.369 6.359 ( 2.154 0.000 5.108) 5.543 6.482 ( 0.183 0.000 -5.978) 5.981 6.512 ( 7.725 0.000 5.735) 9.621 6.645 ( 7.347 0.000 -4.417) 8.573 6.690 ( 3.871 0.000 6.303) 7.397 6.707 ( -1.038 0.000 3.104) 3.273 6.745 ( -0.422 0.000 -0.487) 0.645 6.861 ( -0.485 0.000 -7.804) 7.819 6.878 ( 0.426 0.000 0.550) 0.696 6.901 ( -0.235 0.000 -1.277) 1.299 7.166 ( 2.458 0.000 -0.727) 2.563 7.179 ( 4.244 0.000 -1.247) 4.424 7.217 ( 1.666 0.000 0.855) 1.872 7.236 ( 1.297 0.000 -0.793) 1.520 7.599 ( -3.738 0.000 13.107) 13.630 7.850 ( -10.412 0.000 -8.208) 13.258 8.270 ( -9.540 0.000 1.572) 9.668 8.274 ( -11.578 0.000 -0.066) 11.578 8.552 ( -1.213 0.000 6.777) 6.885 8.652 ( -0.892 0.000 -1.547) 1.785 9.232 ( 10.330 0.000 -1.573) 10.449 9.249 ( 8.793 0.000 -2.678) 9.191 9.559 ( 1.225 0.000 1.002) 1.582 9.577 ( 1.006 0.000 -0.163) 1.019 ======================= Grid point 93 (31/56) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 21.453 0.000 8.474) 23.066 1.240 ( 23.053 0.000 11.162) 25.614 1.383 ( 13.694 0.000 -17.947) 22.575 1.538 ( 16.343 0.000 -15.312) 22.395 1.970 ( 20.267 0.000 19.001) 27.781 2.130 ( 2.693 0.000 10.612) 10.948 2.191 ( 2.692 0.000 4.011) 4.831 2.235 ( 6.348 0.000 11.042) 12.737 2.305 ( -9.057 0.000 2.060) 9.288 2.355 ( -1.715 0.000 -9.361) 9.517 2.382 ( -5.887 0.000 -2.198) 6.283 2.464 ( 5.881 0.000 -6.736) 8.942 2.531 ( -4.582 0.000 -4.202) 6.217 2.703 ( 23.387 0.000 -20.077) 30.823 2.774 ( -6.941 0.000 2.247) 7.296 2.818 ( -4.900 0.000 -1.507) 5.126 3.128 ( -3.195 0.000 4.956) 5.896 3.269 ( -6.630 0.000 -6.325) 9.163 3.730 ( -1.520 0.000 10.102) 10.216 3.830 ( -7.583 0.000 0.157) 7.584 4.016 ( -1.916 0.000 12.790) 12.933 4.272 ( -5.738 0.000 -9.376) 10.993 4.469 ( -6.133 0.000 2.543) 6.640 4.518 ( -5.947 0.000 -1.391) 6.107 5.102 ( -7.739 0.000 2.731) 8.206 5.178 ( -4.733 0.000 2.616) 5.408 5.192 ( -7.997 0.000 -2.608) 8.411 5.308 ( -6.208 0.000 -9.356) 11.229 5.857 ( -0.837 0.000 0.452) 0.951 5.870 ( 3.485 0.000 1.122) 3.661 5.872 ( -1.084 0.000 -0.880) 1.397 5.902 ( 2.339 0.000 -2.082) 3.132 5.944 ( -2.492 0.000 2.905) 3.828 6.011 ( -3.547 0.000 -2.927) 4.599 6.199 ( -2.822 0.000 4.321) 5.161 6.297 ( -3.745 0.000 -3.858) 5.377 6.412 ( 3.002 0.000 3.075) 4.298 6.488 ( 0.368 0.000 -3.628) 3.647 6.583 ( 0.626 0.000 7.070) 7.098 6.692 ( -0.473 0.000 2.393) 2.439 6.696 ( -1.358 0.000 -1.847) 2.292 6.729 ( -1.121 0.000 -0.879) 1.425 6.848 ( 9.537 0.000 1.489) 9.653 6.888 ( 0.527 0.000 0.121) 0.540 6.898 ( -0.046 0.000 -0.664) 0.665 6.907 ( 5.805 0.000 -2.373) 6.271 7.190 ( 0.674 0.000 0.445) 0.808 7.252 ( 1.787 0.000 0.508) 1.857 7.252 ( 1.967 0.000 -4.698) 5.093 7.264 ( 1.349 0.000 -0.446) 1.421 7.527 ( -3.364 0.000 5.678) 6.600 7.618 ( -11.555 0.000 -2.908) 11.916 8.134 ( -2.336 0.000 2.181) 3.195 8.208 ( -0.743 0.000 -2.167) 2.290 8.543 ( 0.337 0.000 3.690) 3.706 8.638 ( -0.945 0.000 -3.423) 3.551 9.364 ( 4.647 0.000 0.190) 4.650 9.390 ( 6.115 0.000 -1.591) 6.318 9.571 ( -0.879 0.000 1.957) 2.146 9.579 ( -0.136 0.000 0.859) 0.870 ======================= Grid point 94 (32/56) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 18.761 0.000 5.029) 19.423 1.647 ( 8.710 0.000 -9.100) 12.597 1.660 ( 19.677 0.000 6.428) 20.700 1.829 ( 10.455 0.000 -7.988) 13.158 1.939 ( -7.555 0.000 2.726) 8.032 2.057 ( -10.043 0.000 -5.306) 11.358 2.082 ( -10.290 0.000 2.155) 10.513 2.170 ( -10.864 0.000 -4.729) 11.848 2.282 ( 5.426 0.000 3.767) 6.606 2.375 ( -1.726 0.000 -2.916) 3.389 2.443 ( 9.109 0.000 7.656) 11.899 2.587 ( 6.388 0.000 -4.961) 8.088 2.621 ( -8.619 0.000 4.721) 9.828 2.711 ( -6.073 0.000 -3.166) 6.849 2.851 ( 30.071 0.000 13.834) 33.101 3.043 ( -2.438 0.000 2.061) 3.193 3.087 ( -2.115 0.000 -3.252) 3.880 3.230 ( 21.457 0.000 -16.141) 26.851 3.442 ( -25.625 0.000 9.737) 27.413 3.645 ( -15.710 0.000 -7.244) 17.300 4.051 ( 4.251 0.000 9.206) 10.140 4.143 ( -5.256 0.000 1.976) 5.615 4.412 ( -0.329 0.000 -1.593) 1.626 4.438 ( -2.674 0.000 -2.738) 3.827 5.007 ( -1.658 0.000 2.089) 2.667 5.039 ( -4.829 0.000 0.049) 4.829 5.176 ( 1.201 0.000 -0.676) 1.378 5.221 ( -3.336 0.000 -4.869) 5.902 5.853 ( 0.468 0.000 0.657) 0.807 5.865 ( -0.160 0.000 -0.017) 0.161 5.906 ( -0.560 0.000 0.876) 1.040 5.928 ( 2.020 0.000 2.283) 3.048 5.935 ( 1.008 0.000 0.913) 1.360 5.940 ( -3.337 0.000 -1.717) 3.753 6.159 ( -0.222 0.000 0.739) 0.771 6.208 ( -4.628 0.000 -2.790) 5.404 6.463 ( 2.114 0.000 1.149) 2.406 6.488 ( -0.531 0.000 -1.003) 1.135 6.598 ( 1.560 0.000 2.731) 3.145 6.644 ( -3.016 0.000 -1.031) 3.187 6.691 ( 0.426 0.000 0.816) 0.920 6.707 ( -1.100 0.000 -0.458) 1.191 6.895 ( 0.266 0.000 -0.082) 0.279 6.898 ( 0.001 0.000 -0.247) 0.247 6.993 ( 4.502 0.000 1.543) 4.759 7.008 ( 2.920 0.000 0.499) 2.962 7.214 ( 2.272 0.000 -1.314) 2.625 7.256 ( -1.169 0.000 -5.121) 5.253 7.278 ( 0.810 0.000 0.168) 0.827 7.282 ( 0.438 0.000 -0.126) 0.456 7.460 ( -3.932 0.000 0.097) 3.934 7.465 ( -2.985 0.000 0.046) 2.985 8.143 ( 2.108 0.000 3.973) 4.497 8.186 ( -1.877 0.000 1.755) 2.570 8.567 ( 2.013 0.000 -1.197) 2.342 8.609 ( -2.036 0.000 -3.804) 4.314 9.443 ( 3.575 0.000 1.317) 3.810 9.473 ( 1.873 0.000 -1.256) 2.255 9.542 ( -0.939 0.000 2.298) 2.483 9.563 ( -1.618 0.000 0.393) 1.665 ======================= Grid point 98 (33/56) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 17.952 18.204) 25.567 0.851 ( 0.000 20.041 18.416) 27.218 1.231 ( 0.000 9.309 -22.742) 24.574 1.277 ( 0.000 12.855 -17.442) 21.667 1.494 ( 0.000 33.486 27.809) 43.528 2.038 ( 0.000 5.483 2.307) 5.949 2.072 ( 0.000 3.653 14.470) 14.924 2.243 ( 0.000 16.417 -15.022) 22.252 2.308 ( 0.000 -0.803 -3.236) 3.334 2.399 ( 0.000 6.335 -19.317) 20.329 2.629 ( 0.000 13.732 0.146) 13.733 2.657 ( 0.000 13.504 -1.932) 13.642 2.725 ( 0.000 9.012 4.940) 10.277 2.831 ( 0.000 1.517 0.123) 1.522 2.926 ( 0.000 1.182 2.160) 2.462 2.959 ( 0.000 3.167 -0.273) 3.178 3.143 ( 0.000 8.465 -2.078) 8.716 3.228 ( 0.000 3.684 -6.840) 7.769 3.799 ( 0.000 -1.104 16.706) 16.742 3.946 ( 0.000 -4.238 14.252) 14.869 4.045 ( 0.000 -4.290 -4.350) 6.109 4.206 ( 0.000 -5.886 -8.992) 10.747 4.601 ( 0.000 -7.079 -0.137) 7.080 4.606 ( 0.000 -7.625 -0.136) 7.626 5.242 ( 0.000 -6.471 6.163) 8.936 5.347 ( 0.000 -10.023 -2.690) 10.378 5.433 ( 0.000 -2.859 0.491) 2.901 5.497 ( 0.000 -2.720 -5.822) 6.426 5.715 ( 0.000 -4.676 1.339) 4.864 5.734 ( 0.000 -4.675 0.102) 4.676 5.995 ( 0.000 -0.679 2.483) 2.574 6.092 ( 0.000 1.073 -6.318) 6.408 6.121 ( 0.000 4.247 1.642) 4.553 6.159 ( 0.000 8.679 -4.065) 9.584 6.169 ( 0.000 5.135 2.005) 5.512 6.222 ( 0.000 -1.976 -1.610) 2.548 6.342 ( 0.000 -1.399 8.199) 8.317 6.441 ( 0.000 6.857 5.887) 9.037 6.524 ( 0.000 0.526 -7.170) 7.189 6.589 ( 0.000 8.756 -7.504) 11.531 6.676 ( 0.000 -0.355 8.051) 8.058 6.743 ( 0.000 -1.729 4.521) 4.840 6.797 ( 0.000 0.981 -1.373) 1.688 6.887 ( 0.000 4.139 -5.876) 7.188 6.904 ( 0.000 4.240 3.455) 5.470 6.905 ( 0.000 3.844 -1.059) 3.987 7.130 ( 0.000 1.037 1.584) 1.893 7.169 ( 0.000 0.597 -1.505) 1.620 7.191 ( 0.000 -0.670 -0.732) 0.992 7.194 ( 0.000 1.529 -0.993) 1.824 7.685 ( 0.000 3.503 12.975) 13.439 7.993 ( 0.000 2.348 -14.751) 14.937 8.413 ( 0.000 -4.435 0.668) 4.485 8.413 ( 0.000 -4.379 1.182) 4.536 8.724 ( 0.000 2.549 2.858) 3.830 8.733 ( 0.000 2.908 0.123) 2.911 9.068 ( 0.000 5.253 -6.683) 8.501 9.075 ( 0.000 -3.090 -2.882) 4.225 9.495 ( 0.000 -4.977 0.210) 4.981 9.502 ( 0.000 -4.782 -0.268) 4.790 ======================= Grid point 99 (34/56) ======================= q-point: ( 0.14 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 9.347 16.947 16.392) 25.363 0.933 ( 15.654 13.496 15.333) 25.735 1.318 ( 5.235 11.179 -19.962) 23.471 1.345 ( 10.601 8.442 -20.394) 24.486 1.755 ( 23.382 28.901 24.581) 44.566 2.072 ( 1.949 3.277 11.856) 12.454 2.123 ( 6.072 3.711 9.901) 12.193 2.274 ( -2.441 0.552 -0.631) 2.581 2.372 ( 8.634 7.132 -11.752) 16.234 2.414 ( 3.463 11.805 -21.633) 24.887 2.588 ( -4.506 13.575 0.515) 14.312 2.620 ( -3.899 13.067 -2.480) 13.860 2.673 ( -1.977 10.043 -1.071) 10.292 2.748 ( -7.926 4.011 -3.620) 9.593 2.902 ( -3.208 2.230 2.266) 4.517 2.934 ( -2.327 3.822 -0.794) 4.545 3.142 ( 1.609 4.182 4.697) 6.491 3.315 ( 3.339 2.383 -9.074) 9.958 3.764 ( -2.203 0.199 14.116) 14.289 3.888 ( -2.853 -1.809 6.145) 7.012 4.048 ( -1.383 -3.377 5.085) 6.259 4.232 ( 1.719 -6.105 -8.022) 10.226 4.542 ( -5.490 -6.246 0.920) 8.367 4.570 ( -4.345 -6.613 -0.834) 7.957 5.188 ( -4.282 -3.374 4.004) 6.764 5.292 ( -7.505 -5.556 -2.276) 9.611 5.312 ( -6.327 -3.917 -0.457) 7.455 5.406 ( -8.801 -2.058 -4.852) 10.259 5.741 ( 2.223 -3.898 0.692) 4.541 5.771 ( 1.780 -3.741 -1.500) 4.406 5.982 ( -1.931 -1.641 3.977) 4.716 6.038 ( -3.689 5.411 0.410) 6.562 6.060 ( -5.147 8.095 -1.375) 9.690 6.091 ( -1.135 2.540 -5.168) 5.869 6.198 ( -0.287 0.033 1.337) 1.367 6.246 ( 0.626 -3.510 -1.860) 4.022 6.421 ( 2.672 0.332 6.712) 7.232 6.476 ( 5.692 3.791 6.158) 9.203 6.578 ( -0.051 6.406 -7.273) 9.692 6.614 ( 4.672 0.085 -3.364) 5.757 6.664 ( 0.600 -2.149 5.180) 5.640 6.744 ( -0.382 -0.148 1.337) 1.398 6.807 ( 0.731 -0.966 -1.225) 1.723 6.842 ( -0.473 1.450 -2.690) 3.093 6.898 ( -0.416 5.122 2.633) 5.774 6.939 ( 0.695 5.378 -1.719) 5.689 7.171 ( 2.509 1.324 0.796) 2.947 7.199 ( 3.647 0.822 -1.054) 3.884 7.223 ( 3.568 0.075 -0.044) 3.569 7.244 ( 3.885 2.616 -2.171) 5.163 7.660 ( -2.634 3.709 12.198) 13.019 7.933 ( -7.558 3.642 -12.470) 15.030 8.271 ( -10.631 -0.611 2.620) 10.966 8.341 ( -7.622 2.452 -4.129) 9.009 8.566 ( -5.758 1.870 6.316) 8.748 8.661 ( -3.009 1.590 -1.893) 3.894 9.188 ( 9.171 -3.886 -0.046) 9.961 9.231 ( 7.381 -1.606 -3.987) 8.541 9.504 ( 0.923 -5.141 0.952) 5.310 9.519 ( 0.921 -5.211 -0.084) 5.292 ======================= Grid point 100 (35/56) ======================= q-point: ( 0.29 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 18.271 11.011 8.463) 22.950 1.299 ( 21.011 6.749 11.457) 24.865 1.486 ( 12.232 9.332 -15.827) 22.073 1.614 ( 16.036 6.794 -15.795) 23.511 2.104 ( 5.326 6.786 10.314) 13.446 2.161 ( -7.409 1.697 4.708) 8.941 2.246 ( 8.036 5.689 6.205) 11.638 2.294 ( 18.701 10.308 13.330) 25.173 2.368 ( -6.914 4.730 -3.404) 9.043 2.459 ( -4.695 8.749 -1.373) 10.024 2.502 ( -7.065 10.857 -3.820) 13.505 2.556 ( 0.612 9.092 -6.072) 10.950 2.626 ( 2.552 9.414 0.032) 9.754 2.799 ( -1.519 4.818 -0.955) 5.141 2.824 ( 3.903 6.767 -6.132) 9.931 2.902 ( 6.641 10.384 -9.481) 15.550 3.130 ( -3.658 0.411 5.390) 6.527 3.277 ( -6.270 0.939 -6.634) 9.176 3.752 ( -0.383 2.265 9.324) 9.603 3.842 ( -6.604 1.371 0.181) 6.747 3.998 ( -0.634 -1.533 11.181) 11.304 4.223 ( -3.707 -4.620 -8.519) 10.376 4.415 ( -5.920 -4.862 2.597) 8.089 4.467 ( -5.153 -4.786 -1.765) 7.251 5.091 ( -5.801 -1.049 2.304) 6.330 5.161 ( -3.405 -2.063 0.941) 4.091 5.191 ( -7.757 0.671 -2.312) 8.122 5.255 ( -4.965 -3.204 -5.174) 7.855 5.783 ( 1.687 -3.797 -0.393) 4.174 5.785 ( 0.878 -3.443 -0.556) 3.597 5.916 ( -3.957 -2.413 3.777) 5.979 5.963 ( -3.416 2.633 -0.430) 4.335 6.024 ( -1.702 5.029 -1.203) 5.444 6.038 ( -3.438 2.615 -0.994) 4.432 6.194 ( 0.265 -0.054 0.286) 0.393 6.237 ( -1.127 -1.898 -2.181) 3.103 6.449 ( 1.651 2.069 4.461) 5.187 6.543 ( -2.064 2.235 -0.317) 3.059 6.557 ( 0.826 2.264 2.818) 3.708 6.637 ( -0.912 -2.346 -0.192) 2.524 6.737 ( 1.104 1.892 -0.287) 2.209 6.755 ( 3.844 -1.834 -2.586) 4.983 6.840 ( 2.275 1.504 2.071) 3.424 6.879 ( -1.135 1.468 0.700) 1.983 6.895 ( 5.538 1.042 -0.304) 5.643 6.956 ( 1.962 3.600 -2.687) 4.902 7.216 ( 2.204 2.704 2.441) 4.258 7.267 ( 2.715 0.582 -0.816) 2.894 7.282 ( 2.292 3.249 -0.059) 3.976 7.333 ( 4.562 3.774 -3.835) 7.054 7.586 ( -4.976 3.886 6.402) 8.992 7.712 ( -12.901 6.647 -5.334) 15.462 8.130 ( -3.371 -0.468 3.436) 4.837 8.235 ( -3.308 2.722 -3.780) 5.713 8.523 ( 0.026 -1.609 3.978) 4.291 8.627 ( -1.413 -0.777 -3.910) 4.229 9.321 ( 4.660 -4.199 0.507) 6.293 9.349 ( 5.487 -3.549 -1.568) 6.720 9.512 ( -0.649 -5.526 1.947) 5.895 9.525 ( -0.179 -5.013 0.474) 5.039 ======================= Grid point 101 (36/56) ======================= q-point: ( 0.43 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 16.669 6.978 4.784) 18.693 1.678 ( 12.555 4.478 -0.542) 13.341 1.751 ( 15.577 6.916 -0.205) 17.045 1.916 ( 12.948 7.238 -9.457) 17.592 1.985 ( -6.444 4.197 2.312) 8.031 2.099 ( -9.947 4.448 -4.460) 11.774 2.126 ( -12.166 3.334 1.847) 12.749 2.220 ( -9.216 4.534 -4.429) 11.185 2.378 ( 0.903 7.084 1.725) 7.347 2.433 ( -0.993 5.919 -0.986) 6.082 2.519 ( 6.835 7.385 7.227) 12.389 2.655 ( 0.214 4.656 -0.673) 4.710 2.666 ( -1.355 7.065 1.851) 7.428 2.766 ( -4.936 5.394 -3.512) 8.111 2.954 ( 18.803 6.876 9.608) 22.207 3.070 ( 0.528 3.354 1.733) 3.811 3.104 ( 0.508 2.912 0.078) 2.957 3.317 ( 19.408 8.265 -14.351) 25.513 3.508 ( -21.984 6.338 7.923) 24.212 3.678 ( -13.403 3.414 -5.909) 15.041 4.046 ( 4.144 -0.228 7.626) 8.682 4.128 ( -4.304 -1.274 0.890) 4.576 4.362 ( 0.002 -4.734 -0.543) 4.765 4.393 ( -2.740 -4.358 -2.408) 5.683 5.020 ( -0.888 1.287 2.478) 2.931 5.059 ( -4.699 2.107 0.199) 5.153 5.147 ( 0.893 -2.321 -0.913) 2.649 5.185 ( -2.825 -2.688 -4.103) 5.660 5.798 ( 1.505 -3.807 1.715) 4.438 5.837 ( 0.955 -5.247 0.947) 5.416 5.849 ( -0.687 -1.667 0.319) 1.831 5.909 ( -3.037 -2.081 -2.260) 4.320 5.964 ( -1.301 2.753 2.273) 3.800 5.989 ( -2.796 2.148 0.216) 3.533 6.207 ( 0.793 2.617 -1.220) 2.995 6.220 ( -0.659 3.390 -1.844) 3.915 6.488 ( 2.078 1.572 1.389) 2.953 6.514 ( -0.889 1.599 -0.529) 1.905 6.559 ( 0.276 -1.347 0.943) 1.668 6.591 ( -2.827 -2.992 -1.220) 4.293 6.768 ( 1.790 4.942 0.957) 5.343 6.792 ( 0.045 5.852 -0.605) 5.883 6.843 ( -0.066 -0.904 -0.095) 0.911 6.863 ( -1.292 0.473 -1.303) 1.895 7.008 ( 4.434 -0.665 1.634) 4.772 7.022 ( 2.922 -0.262 0.814) 3.044 7.258 ( 2.160 3.064 2.460) 4.484 7.288 ( -0.613 1.963 2.268) 3.061 7.330 ( 3.779 5.301 -1.552) 6.692 7.406 ( 1.888 7.117 -6.254) 9.660 7.470 ( -5.712 1.376 1.316) 6.021 7.518 ( -6.254 5.389 -2.731) 8.696 8.125 ( 1.994 -1.378 4.764) 5.345 8.178 ( -2.995 -0.370 1.708) 3.468 8.547 ( 2.123 -1.749 -1.398) 3.086 8.592 ( -2.261 -1.441 -4.182) 4.968 9.396 ( 3.348 -4.396 1.447) 5.713 9.426 ( 1.694 -4.373 -1.013) 4.798 9.489 ( -0.719 -5.096 2.069) 5.547 9.509 ( -1.530 -4.992 0.157) 5.224 ======================= Grid point 105 (37/56) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 0.000 23.242 8.788) 24.848 1.311 ( 0.000 23.016 9.820) 25.023 1.507 ( 0.000 16.710 -17.248) 24.015 1.579 ( 0.000 16.161 -14.052) 21.416 2.144 ( 0.000 12.064 11.252) 16.497 2.178 ( 0.000 8.362 8.991) 12.279 2.255 ( 0.000 17.728 10.122) 20.414 2.381 ( 0.000 18.446 8.212) 20.192 2.419 ( 0.000 4.394 -10.011) 10.933 2.718 ( 0.000 11.770 -10.501) 15.773 2.854 ( 0.000 6.060 -2.678) 6.625 2.904 ( 0.000 14.611 -11.830) 18.800 2.930 ( 0.000 2.380 3.904) 4.572 2.994 ( 0.000 8.640 -0.317) 8.646 3.086 ( 0.000 17.364 1.841) 17.462 3.127 ( 0.000 24.275 -0.881) 24.291 3.335 ( 0.000 8.412 -3.049) 8.948 3.378 ( 0.000 10.422 -5.281) 11.684 3.783 ( 0.000 -3.065 12.712) 13.076 3.856 ( 0.000 -0.006 12.583) 12.583 3.967 ( 0.000 -4.579 -2.992) 5.470 4.043 ( 0.000 -8.104 -5.662) 9.886 4.398 ( 0.000 -12.291 -0.656) 12.308 4.400 ( 0.000 -12.439 -0.689) 12.458 5.191 ( 0.000 0.102 0.003) 0.102 5.200 ( 0.000 -4.297 -0.703) 4.354 5.371 ( 0.000 -2.800 1.603) 3.226 5.442 ( 0.000 -2.595 -4.964) 5.602 5.616 ( 0.000 -4.332 1.474) 4.576 5.631 ( 0.000 -4.613 0.675) 4.662 5.907 ( 0.000 -6.794 5.006) 8.439 6.054 ( 0.000 -5.078 -8.496) 9.898 6.117 ( 0.000 0.064 2.377) 2.378 6.172 ( 0.000 -1.306 -2.369) 2.705 6.264 ( 0.000 2.509 -0.059) 2.510 6.264 ( 0.000 2.118 0.226) 2.130 6.431 ( 0.000 7.114 5.228) 8.828 6.505 ( 0.000 -3.326 5.651) 6.557 6.597 ( 0.000 3.113 2.874) 4.237 6.646 ( 0.000 4.661 4.590) 6.542 6.727 ( 0.000 -3.821 -5.448) 6.654 6.797 ( 0.000 7.920 -7.635) 11.001 6.808 ( 0.000 5.407 1.119) 5.521 6.928 ( 0.000 0.081 -7.398) 7.398 7.009 ( 0.000 4.789 3.741) 6.077 7.055 ( 0.000 7.016 -0.930) 7.077 7.165 ( 0.000 2.674 2.166) 3.441 7.172 ( 0.000 2.270 2.434) 3.328 7.236 ( 0.000 2.882 -2.018) 3.518 7.238 ( 0.000 1.795 -1.390) 2.271 7.759 ( 0.000 3.677 12.048) 12.596 8.032 ( 0.000 1.405 -12.297) 12.377 8.296 ( 0.000 -6.149 0.560) 6.174 8.298 ( 0.000 -5.971 0.682) 6.010 8.739 ( 0.000 -0.106 5.341) 5.342 8.786 ( 0.000 1.707 1.439) 2.233 9.003 ( 0.000 -3.388 0.781) 3.477 9.123 ( 0.000 0.254 -9.376) 9.379 9.355 ( 0.000 -8.312 0.573) 8.331 9.368 ( 0.000 -7.946 -0.432) 7.958 ======================= Grid point 106 (38/56) ======================= q-point: ( 0.14 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 7.662 20.445 9.163) 23.678 1.338 ( 4.777 21.481 9.712) 24.054 1.587 ( 7.904 14.642 -16.479) 23.418 1.609 ( 3.638 15.780 -14.069) 21.452 2.181 ( 2.130 7.051 9.994) 12.415 2.227 ( 4.726 7.662 8.091) 12.104 2.287 ( 0.213 5.341 2.915) 6.089 2.439 ( 5.446 13.116 -3.027) 14.521 2.462 ( 6.604 20.441 6.592) 22.470 2.704 ( -1.870 8.061 -5.281) 9.816 2.821 ( -3.169 6.996 -1.080) 7.755 2.877 ( -4.334 8.277 2.108) 9.577 2.899 ( -3.840 8.452 -3.699) 9.993 3.000 ( 3.554 17.262 -8.858) 19.725 3.081 ( -0.720 13.555 0.707) 13.593 3.097 ( -2.302 23.151 -2.714) 23.423 3.264 ( -4.531 7.439 2.819) 9.155 3.394 ( -1.742 5.009 -7.956) 9.562 3.789 ( 1.441 1.255 10.268) 10.444 3.865 ( 2.073 1.515 8.106) 8.503 3.972 ( -0.391 -3.947 0.402) 3.987 4.066 ( 1.735 -8.708 -4.645) 10.021 4.363 ( -2.912 -10.710 0.453) 11.108 4.389 ( -1.982 -10.723 -1.373) 10.991 5.147 ( -4.166 -0.975 -0.311) 4.290 5.168 ( -3.200 -4.061 -1.807) 5.477 5.283 ( -4.963 -0.255 4.065) 6.421 5.382 ( -6.104 -0.298 -4.409) 7.535 5.661 ( 3.249 -3.564 0.685) 4.871 5.687 ( 3.577 -4.230 -1.261) 5.681 5.888 ( -1.815 -6.085 5.664) 8.509 6.021 ( -3.176 -4.807 -5.788) 8.167 6.109 ( -1.139 0.247 0.736) 1.378 6.154 ( -1.905 0.998 -2.884) 3.598 6.245 ( -2.304 3.288 1.311) 4.224 6.272 ( 0.366 3.411 -1.094) 3.600 6.448 ( 1.601 3.125 7.699) 8.462 6.536 ( 2.790 -4.197 7.975) 9.433 6.613 ( 2.446 0.009 -3.776) 4.499 6.633 ( -0.705 6.185 4.791) 7.855 6.700 ( -1.992 -3.878 -5.070) 6.687 6.754 ( -3.548 4.951 -6.255) 8.731 6.818 ( 0.493 4.626 0.444) 4.673 6.900 ( 0.319 4.173 -5.974) 7.294 7.027 ( -0.166 5.001 3.212) 5.946 7.071 ( 0.664 6.260 -0.918) 6.362 7.190 ( 3.929 1.315 3.126) 5.190 7.235 ( 2.088 2.164 1.817) 3.514 7.252 ( 4.375 2.567 -1.319) 5.241 7.301 ( 4.793 2.073 -3.857) 6.492 7.727 ( -3.123 2.916 11.220) 12.006 7.965 ( -6.792 -0.041 -10.160) 12.221 8.231 ( -5.724 -3.060 3.882) 7.563 8.316 ( 0.719 -3.038 -3.773) 4.897 8.607 ( -7.914 1.930 5.333) 9.737 8.716 ( -6.559 2.578 -3.416) 7.831 9.094 ( 6.933 -4.805 2.438) 8.780 9.183 ( 4.055 -3.070 -5.217) 7.286 9.359 ( 0.356 -8.531 1.062) 8.604 9.378 ( 0.712 -8.209 -0.428) 8.251 ======================= Grid point 107 (39/56) ======================= q-point: ( 0.29 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 13.208 15.638 8.356) 22.110 1.527 ( 13.321 14.697 7.284) 21.130 1.731 ( 9.305 13.545 -11.762) 20.209 1.798 ( 13.292 10.858 -14.265) 22.317 2.213 ( -3.688 4.746 4.943) 7.782 2.235 ( 0.434 6.371 3.717) 7.388 2.332 ( 3.630 4.713 6.140) 8.549 2.463 ( -2.315 4.345 -5.479) 7.366 2.593 ( -1.737 10.204 1.637) 10.479 2.649 ( -5.315 9.492 -2.557) 11.175 2.705 ( -4.992 7.020 2.244) 8.901 2.793 ( -2.670 9.315 -2.246) 9.947 2.922 ( 7.155 19.881 6.598) 22.136 3.000 ( -1.673 14.595 3.984) 15.221 3.009 ( -4.776 11.934 -0.853) 12.883 3.142 ( -0.417 3.583 -0.665) 3.668 3.232 ( 2.476 14.309 -4.800) 15.294 3.341 ( 2.255 10.058 -9.577) 14.070 3.829 ( 1.317 5.142 6.151) 8.124 3.893 ( -4.823 3.287 0.281) 5.844 3.968 ( 3.927 -0.604 6.320) 7.465 4.090 ( 0.576 -7.883 -4.612) 9.151 4.290 ( -4.304 -6.713 1.634) 8.140 4.329 ( -3.693 -8.221 -1.464) 9.130 5.064 ( -3.262 -1.431 1.460) 3.849 5.112 ( -1.811 -1.723 -2.147) 3.295 5.212 ( -3.228 1.766 1.216) 3.876 5.253 ( -6.592 2.735 -1.615) 7.318 5.705 ( 1.553 -3.481 0.510) 3.846 5.730 ( 0.873 -2.401 -1.684) 3.059 5.837 ( -3.169 -3.455 4.526) 6.516 5.942 ( -4.992 -4.141 -4.874) 8.113 6.087 ( -3.312 2.506 -0.202) 4.158 6.094 ( -2.239 1.335 -0.517) 2.658 6.191 ( -1.086 0.814 4.591) 4.787 6.285 ( 0.989 3.382 -3.799) 5.182 6.469 ( 1.073 0.445 5.242) 5.369 6.572 ( -2.004 -2.374 1.643) 3.515 6.601 ( -2.436 1.519 -2.395) 3.739 6.648 ( -1.616 3.708 0.681) 4.102 6.699 ( 4.381 -1.534 -0.747) 4.701 6.770 ( 6.601 -0.293 -3.378) 7.421 6.850 ( 3.125 2.979 2.281) 4.883 6.941 ( 3.325 3.893 -5.113) 7.236 7.003 ( -2.007 6.549 3.500) 7.692 7.063 ( -1.639 6.180 -1.771) 6.634 7.267 ( 2.432 -0.354 1.887) 3.098 7.280 ( 2.828 2.655 1.143) 4.044 7.336 ( 4.291 1.622 1.312) 4.771 7.403 ( 5.148 2.675 -4.901) 7.595 7.652 ( -4.539 2.360 6.411) 8.202 7.789 ( -10.474 0.638 -5.817) 11.998 8.127 ( -3.710 0.466 6.816) 7.774 8.292 ( -3.983 1.943 -6.953) 8.246 8.499 ( -2.178 -0.153 5.116) 5.563 8.623 ( -3.371 0.581 -4.973) 6.036 9.204 ( 4.310 -6.608 2.130) 8.172 9.256 ( 3.612 -5.320 -2.350) 6.846 9.359 ( -0.576 -8.886 1.895) 9.104 9.385 ( -0.132 -8.279 -0.405) 8.290 ======================= Grid point 108 (40/56) ======================= q-point: ( 0.43 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 12.224 11.540 4.032) 17.288 1.818 ( 12.839 8.524 2.385) 15.594 1.933 ( 10.702 10.407 -1.141) 14.972 2.070 ( 10.682 7.073 -8.566) 15.411 2.104 ( 1.286 7.105 -1.030) 7.294 2.187 ( -7.927 4.988 -4.352) 10.327 2.257 ( -16.080 8.000 2.722) 18.165 2.337 ( -7.484 6.448 -2.275) 10.138 2.514 ( -0.565 6.199 1.657) 6.441 2.569 ( -1.417 6.724 -1.262) 6.986 2.707 ( 3.249 8.573 6.538) 11.260 2.765 ( -2.477 5.559 1.393) 6.243 2.898 ( -3.128 9.747 2.385) 10.511 2.921 ( -2.872 10.333 -0.828) 10.757 3.031 ( 1.631 3.646 1.102) 4.144 3.121 ( -5.787 4.268 -4.398) 8.429 3.361 ( 16.974 18.371 7.307) 26.058 3.560 ( 13.076 15.011 -10.002) 22.279 3.686 ( -13.433 10.158 4.728) 17.492 3.792 ( -7.818 7.692 -3.307) 11.455 4.051 ( 3.665 0.796 2.967) 4.782 4.094 ( -0.449 -2.305 -1.507) 2.791 4.234 ( -0.581 -6.733 2.131) 7.086 4.264 ( -2.910 -7.663 -0.567) 8.217 5.047 ( 1.569 0.668 2.586) 3.098 5.101 ( -1.138 -1.329 -0.063) 1.751 5.133 ( -2.548 4.607 -1.234) 5.408 5.164 ( -3.057 2.019 -2.023) 4.184 5.726 ( 0.788 -3.361 1.102) 3.623 5.739 ( -0.107 -2.871 0.319) 2.891 5.799 ( 0.262 -2.551 1.122) 2.799 5.849 ( -4.186 -3.075 -2.759) 5.881 6.023 ( -1.875 2.479 1.931) 3.659 6.034 ( -2.881 2.104 1.766) 3.981 6.241 ( 4.036 -0.241 -0.717) 4.106 6.293 ( -0.865 2.050 -4.360) 4.895 6.494 ( 1.327 0.161 2.397) 2.744 6.523 ( -2.074 -1.899 0.237) 2.822 6.563 ( -0.914 2.589 -1.790) 3.278 6.584 ( -2.850 1.894 -2.152) 4.042 6.827 ( 5.916 0.732 2.254) 6.373 6.869 ( 2.969 3.941 -1.160) 5.069 6.925 ( 2.055 3.049 2.255) 4.313 6.956 ( -1.606 6.937 0.663) 7.151 7.006 ( 1.920 0.619 0.380) 2.053 7.017 ( -1.779 2.434 -0.073) 3.016 7.292 ( 0.976 -0.454 -0.067) 1.079 7.309 ( -0.104 0.786 -0.833) 1.150 7.421 ( 4.618 2.992 2.741) 6.147 7.487 ( 2.284 1.949 -1.396) 3.311 7.553 ( -3.931 4.549 -1.085) 6.109 7.617 ( -6.617 2.465 -4.083) 8.157 8.112 ( 2.116 0.841 6.214) 6.618 8.190 ( -5.437 1.890 0.699) 5.798 8.510 ( 2.265 -1.454 -1.311) 2.994 8.564 ( -3.010 -0.974 -4.717) 5.679 9.271 ( 2.949 -7.359 2.321) 8.260 9.307 ( 0.461 -6.863 -0.104) 6.879 9.344 ( 0.169 -8.509 0.916) 8.560 9.370 ( -1.349 -8.122 -0.761) 8.269 ======================= Grid point 112 (41/56) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 0.000 20.947 5.136) 21.568 1.752 ( 0.000 18.975 3.814) 19.354 1.883 ( 0.000 19.104 -10.942) 22.016 1.910 ( 0.000 15.431 -7.598) 17.200 2.324 ( 0.000 8.848 8.516) 12.280 2.372 ( 0.000 9.872 5.639) 11.369 2.408 ( 0.000 6.039 1.340) 6.186 2.513 ( 0.000 5.025 -8.779) 10.115 2.790 ( 0.000 0.251 0.249) 0.354 2.843 ( 0.000 4.797 -3.474) 5.922 2.958 ( 0.000 1.000 6.847) 6.919 3.076 ( 0.000 3.255 -3.355) 4.674 3.134 ( 0.000 27.944 6.427) 28.673 3.250 ( 0.000 7.779 0.453) 7.793 3.501 ( 0.000 12.492 -4.011) 13.120 3.524 ( 0.000 15.912 -0.241) 15.914 3.610 ( 0.000 3.858 2.159) 4.421 3.623 ( 0.000 15.346 -2.248) 15.510 3.708 ( 0.000 14.234 -1.990) 14.373 3.751 ( 0.000 -13.382 -5.319) 14.400 4.016 ( 0.000 1.692 5.391) 5.650 4.037 ( 0.000 14.323 4.946) 15.152 4.116 ( 0.000 -13.251 -2.313) 13.451 4.119 ( 0.000 -10.822 -0.983) 10.867 5.153 ( 0.000 -0.822 1.711) 1.899 5.207 ( 0.000 0.532 -3.238) 3.281 5.335 ( 0.000 -0.251 2.135) 2.150 5.389 ( 0.000 -2.402 -3.002) 3.845 5.553 ( 0.000 -1.509 1.067) 1.848 5.563 ( 0.000 -1.966 0.422) 2.011 5.776 ( 0.000 -4.970 5.562) 7.459 5.928 ( 0.000 -6.173 -7.987) 10.094 6.140 ( 0.000 2.069 0.643) 2.167 6.161 ( 0.000 -0.028 -1.362) 1.362 6.280 ( 0.000 -0.089 1.324) 1.327 6.295 ( 0.000 0.176 0.175) 0.248 6.396 ( 0.000 -5.602 8.308) 10.021 6.528 ( 0.000 -0.248 -2.694) 2.705 6.635 ( 0.000 1.206 2.556) 2.826 6.646 ( 0.000 -0.990 -1.015) 1.418 6.769 ( 0.000 4.883 0.564) 4.915 6.860 ( 0.000 -2.210 -5.854) 6.257 6.922 ( 0.000 4.870 -0.342) 4.882 6.947 ( 0.000 1.841 -1.493) 2.370 7.086 ( 0.000 2.388 3.708) 4.410 7.159 ( 0.000 1.604 -2.495) 2.966 7.234 ( 0.000 3.652 2.496) 4.423 7.254 ( 0.000 5.977 -1.174) 6.092 7.265 ( 0.000 1.337 -0.642) 1.483 7.293 ( 0.000 2.455 -2.069) 3.211 7.831 ( 0.000 2.772 9.083) 9.496 8.014 ( 0.000 -3.864 -6.916) 7.922 8.197 ( 0.000 -2.586 0.941) 2.752 8.225 ( 0.000 -0.160 -1.521) 1.529 8.739 ( 0.000 0.361 3.578) 3.596 8.797 ( 0.000 -0.380 -0.582) 0.696 8.946 ( 0.000 -2.170 4.442) 4.944 9.093 ( 0.000 -2.910 -7.168) 7.736 9.171 ( 0.000 -9.139 0.952) 9.188 9.191 ( 0.000 -8.786 -0.780) 8.821 ======================= Grid point 113 (42/56) ======================= q-point: ( 0.14 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 3.393 19.260 4.682) 20.109 1.755 ( 1.725 18.189 4.730) 18.873 1.911 ( 2.727 15.665 -8.769) 18.159 1.942 ( 3.787 16.494 -9.572) 19.443 2.346 ( 2.049 8.733 7.459) 11.666 2.388 ( -1.114 6.639 2.038) 7.034 2.401 ( 1.674 7.702 4.246) 8.953 2.534 ( 1.646 4.777 -7.978) 9.443 2.773 ( -1.364 1.516 1.328) 2.434 2.843 ( -0.617 4.030 -3.339) 5.270 2.906 ( -4.755 2.240 5.437) 7.562 3.022 ( -4.971 3.790 -4.426) 7.659 3.208 ( 2.937 16.866 6.250) 18.225 3.241 ( 1.235 10.047 3.812) 10.816 3.407 ( -9.532 9.829 -0.883) 13.721 3.429 ( -7.923 8.919 -2.690) 12.230 3.563 ( -1.885 16.476 2.941) 16.842 3.646 ( 2.340 21.407 -6.416) 22.470 3.762 ( 4.800 -5.025 -2.024) 7.238 3.814 ( 5.140 -4.009 -4.118) 7.710 4.024 ( 0.555 9.943 4.461) 10.912 4.057 ( 0.896 10.375 3.285) 10.919 4.122 ( 2.097 -11.568 0.698) 11.778 4.159 ( 2.151 -9.258 -1.355) 9.601 5.103 ( -4.218 -1.562 2.029) 4.934 5.161 ( -3.014 1.288 -3.151) 4.547 5.305 ( -1.749 2.279 3.552) 4.568 5.393 ( -1.725 1.214 -4.405) 4.884 5.600 ( 4.846 -2.530 0.709) 5.513 5.610 ( 3.289 -2.778 -0.097) 4.306 5.774 ( 0.140 -4.376 5.348) 6.911 5.908 ( -2.175 -5.459 -6.530) 8.785 6.125 ( -1.558 1.536 1.188) 2.490 6.163 ( -0.213 0.307 -2.490) 2.518 6.284 ( -2.033 0.070 2.335) 3.097 6.310 ( 2.151 0.356 -0.264) 2.197 6.430 ( 3.216 -4.713 7.423) 9.362 6.514 ( -1.179 1.214 2.669) 3.160 6.585 ( -4.365 -3.418 -2.308) 6.005 6.637 ( 2.214 0.617 -2.240) 3.210 6.755 ( -1.619 4.546 0.185) 4.829 6.810 ( -4.700 0.491 -4.926) 6.826 6.922 ( 0.207 4.519 0.432) 4.544 6.975 ( 2.380 1.253 -2.954) 3.995 7.099 ( 0.660 2.590 3.755) 4.609 7.160 ( 0.942 2.067 -1.814) 2.907 7.237 ( 0.227 1.579 3.523) 3.868 7.278 ( 3.230 3.176 1.387) 4.737 7.299 ( 0.794 1.145 -1.159) 1.812 7.341 ( 5.269 2.819 -5.185) 7.911 7.785 ( -4.247 2.638 7.790) 9.257 7.937 ( -6.879 -2.561 -6.054) 9.515 8.183 ( -1.141 -0.636 3.986) 4.194 8.272 ( 3.204 -0.789 -3.875) 5.089 8.649 ( -6.878 2.116 4.776) 8.637 8.749 ( -4.848 0.827 -3.413) 5.986 9.001 ( 3.995 -4.144 3.759) 6.875 9.105 ( 1.143 -4.481 -4.889) 6.730 9.171 ( -0.043 -9.290 1.212) 9.369 9.197 ( 0.429 -8.980 -0.897) 9.035 ======================= Grid point 114 (43/56) ======================= q-point: ( 0.29 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 7.277 14.147 5.320) 16.775 1.849 ( 6.928 14.971 2.831) 16.737 2.005 ( 7.320 12.566 -6.014) 15.737 2.056 ( 7.871 13.846 -9.509) 18.549 2.326 ( -4.527 5.987 3.392) 8.237 2.386 ( -0.461 7.301 -0.378) 7.325 2.443 ( 2.918 6.084 4.379) 8.044 2.553 ( -0.877 4.442 -4.653) 6.493 2.733 ( -5.583 4.735 1.405) 7.454 2.779 ( -4.385 2.361 -0.550) 5.010 2.810 ( -3.037 5.085 5.469) 8.062 2.952 ( -2.296 6.512 -2.181) 7.242 3.102 ( -7.311 0.583 3.637) 8.186 3.178 ( -11.685 0.384 -2.634) 11.985 3.267 ( -7.183 8.313 0.810) 11.016 3.357 ( 0.980 14.768 -2.889) 15.080 3.582 ( 6.226 22.501 6.655) 24.277 3.750 ( 7.340 20.807 -8.038) 23.482 3.852 ( 4.671 -5.377 0.818) 7.169 3.923 ( 5.098 -1.808 -3.420) 6.400 4.029 ( -0.145 10.545 3.306) 11.052 4.063 ( 0.197 7.203 0.909) 7.263 4.161 ( 0.634 -4.324 1.628) 4.664 4.179 ( -0.080 -4.018 -0.363) 4.035 5.043 ( -1.249 -0.077 2.852) 3.114 5.117 ( -1.271 2.023 -3.671) 4.380 5.273 ( -1.792 3.937 3.123) 5.335 5.336 ( -3.765 4.919 -2.348) 6.625 5.652 ( 1.882 -1.530 1.292) 2.748 5.686 ( 2.554 -1.605 -1.714) 3.469 5.789 ( 0.481 -1.967 2.220) 3.005 5.851 ( -3.195 -3.996 -3.164) 6.015 6.094 ( -1.148 -0.355 0.983) 1.553 6.127 ( -3.608 1.154 -1.980) 4.275 6.202 ( -4.935 -0.247 5.893) 7.691 6.328 ( -0.710 0.288 -4.687) 4.749 6.472 ( 1.522 -0.646 1.562) 2.274 6.508 ( -0.860 -2.299 -1.001) 2.651 6.586 ( 5.242 -1.669 5.473) 7.760 6.707 ( -4.499 1.559 -2.710) 5.478 6.731 ( 0.147 2.542 -0.421) 2.581 6.745 ( 7.084 -0.513 -1.532) 7.266 6.935 ( 1.565 3.761 1.042) 4.204 7.014 ( 1.482 2.072 -4.349) 5.040 7.099 ( -1.103 2.155 3.337) 4.123 7.165 ( -1.718 2.537 -2.236) 3.793 7.246 ( 0.791 -1.833 3.499) 4.028 7.310 ( 0.399 -0.828 -2.063) 2.258 7.360 ( 4.991 2.620 2.909) 6.343 7.448 ( 5.456 1.906 -5.274) 7.824 7.694 ( -4.607 2.464 4.443) 6.858 7.781 ( -8.789 -0.402 -3.684) 9.539 8.157 ( -1.006 2.581 6.953) 7.485 8.312 ( 0.069 0.467 -6.603) 6.620 8.524 ( -5.049 2.209 5.613) 7.866 8.648 ( -5.091 1.553 -5.069) 7.350 9.065 ( 2.606 -6.607 2.996) 7.709 9.134 ( 1.808 -6.486 -2.815) 7.298 9.164 ( -0.733 -9.503 1.923) 9.723 9.201 ( -0.084 -9.124 -1.162) 9.198 ======================= Grid point 115 (44/56) ======================= q-point: ( 0.43 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 8.927 10.282 2.372) 13.822 2.000 ( 8.959 8.799 2.326) 12.771 2.155 ( 4.329 10.272 -0.417) 11.155 2.221 ( 4.839 7.234 -5.546) 10.320 2.243 ( 0.739 6.755 0.552) 6.817 2.313 ( -1.942 6.200 -4.857) 8.112 2.414 ( -11.631 7.086 0.996) 13.656 2.469 ( -6.010 5.825 -2.042) 8.615 2.647 ( 0.720 7.013 2.299) 7.415 2.712 ( 1.165 6.833 -2.425) 7.343 2.828 ( -5.553 4.233 3.907) 8.001 2.867 ( -0.513 4.813 3.254) 5.832 2.960 ( -2.791 0.323 4.674) 5.453 3.054 ( -5.604 1.790 7.268) 9.351 3.199 ( 2.683 8.216 -8.355) 12.021 3.296 ( -5.435 9.147 -8.467) 13.598 3.756 ( 9.058 17.079 6.127) 20.280 3.860 ( 0.644 6.597 0.904) 6.689 3.925 ( 3.417 16.507 -2.855) 17.097 3.977 ( 0.560 4.500 -2.521) 5.189 4.030 ( 0.905 5.696 2.767) 6.397 4.073 ( -0.375 -0.439 0.276) 0.640 4.139 ( -0.666 0.176 0.767) 1.031 4.166 ( -1.630 0.098 -1.130) 1.986 5.059 ( 2.414 1.241 2.352) 3.592 5.102 ( -1.200 1.689 -1.052) 2.324 5.240 ( -0.787 5.707 0.361) 5.772 5.266 ( -3.019 6.574 -1.457) 7.379 5.688 ( 2.037 0.064 1.326) 2.431 5.717 ( 0.380 0.328 -1.198) 1.299 5.764 ( -0.988 -0.702 1.489) 1.919 5.798 ( -2.854 -1.939 -1.479) 3.754 6.055 ( -2.039 0.577 1.088) 2.382 6.061 ( -2.572 0.497 1.295) 2.922 6.194 ( 3.996 -3.542 0.878) 5.412 6.281 ( -4.009 -2.928 -5.675) 7.540 6.506 ( 1.772 0.522 1.189) 2.197 6.517 ( 0.830 1.681 0.498) 1.940 6.618 ( -1.043 2.099 -1.384) 2.722 6.628 ( -2.774 2.449 -2.261) 4.337 6.819 ( 7.669 -1.181 5.984) 9.798 6.896 ( 5.546 -1.354 -0.632) 5.744 6.964 ( -0.082 1.271 4.713) 4.882 7.018 ( -0.256 1.012 0.823) 1.329 7.067 ( -1.834 1.895 -1.234) 2.911 7.100 ( -3.778 2.853 -4.669) 6.649 7.262 ( 1.391 -2.563 -0.190) 2.922 7.300 ( -1.657 -2.518 -3.008) 4.259 7.466 ( 5.745 2.875 3.140) 7.150 7.533 ( 2.251 2.741 -2.591) 4.392 7.613 ( -4.082 2.115 0.505) 4.625 7.634 ( -4.728 0.753 -0.905) 4.872 8.168 ( 2.566 4.182 5.344) 7.254 8.251 ( -5.250 3.612 -0.963) 6.445 8.498 ( 1.870 0.230 0.205) 1.895 8.559 ( -4.083 0.478 -4.232) 5.900 9.108 ( 1.990 -8.213 2.867) 8.924 9.142 ( -1.515 -9.291 2.450) 9.727 9.168 ( 1.546 -7.804 -2.083) 8.224 9.192 ( -0.886 -8.779 -1.625) 8.972 ======================= Grid point 119 (45/56) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 0.000 14.673 1.948) 14.802 2.077 ( 0.000 12.624 0.133) 12.625 2.210 ( 0.000 14.016 -1.225) 14.069 2.262 ( 0.000 16.866 -6.800) 18.185 2.513 ( 0.000 8.891 4.411) 9.925 2.528 ( 0.000 5.160 2.003) 5.536 2.556 ( 0.000 7.347 0.241) 7.351 2.623 ( 0.000 5.063 -5.807) 7.704 2.775 ( 0.000 -1.043 1.849) 2.123 2.852 ( 0.000 -1.509 -4.107) 4.376 2.985 ( 0.000 1.647 8.075) 8.241 3.126 ( 0.000 1.769 -4.764) 5.082 3.206 ( 0.000 -7.089 12.001) 13.938 3.436 ( 0.000 -11.662 -4.891) 12.646 3.516 ( 0.000 -3.342 -0.754) 3.426 3.533 ( 0.000 2.165 -5.545) 5.953 3.712 ( 0.000 -11.267 0.105) 11.268 3.738 ( 0.000 -9.204 -1.819) 9.382 3.848 ( 0.000 15.222 5.928) 16.335 3.922 ( 0.000 12.182 -0.830) 12.211 3.993 ( 0.000 13.163 1.659) 13.268 4.079 ( 0.000 12.732 -5.279) 13.783 4.336 ( 0.000 19.602 6.432) 20.630 4.448 ( 0.000 20.836 -3.507) 21.129 5.148 ( 0.000 0.023 3.710) 3.710 5.197 ( 0.000 -1.088 -0.142) 1.097 5.354 ( 0.000 1.282 -2.597) 2.896 5.356 ( 0.000 -0.522 -2.711) 2.760 5.540 ( 0.000 -0.469 1.308) 1.389 5.556 ( 0.000 1.469 -0.163) 1.478 5.722 ( 0.000 -0.225 3.762) 3.769 5.820 ( 0.000 -3.921 -4.975) 6.335 6.168 ( 0.000 0.475 1.175) 1.268 6.192 ( 0.000 2.636 -1.293) 2.936 6.251 ( 0.000 -4.110 1.814) 4.493 6.261 ( 0.000 -1.921 0.853) 2.102 6.318 ( 0.000 -1.705 4.749) 5.046 6.441 ( 0.000 -5.391 -5.967) 8.042 6.653 ( 0.000 0.803 1.681) 1.863 6.669 ( 0.000 0.616 1.201) 1.350 6.821 ( 0.000 -0.501 -1.140) 1.245 6.839 ( 0.000 1.979 -2.674) 3.327 6.939 ( 0.000 -2.237 1.956) 2.971 6.970 ( 0.000 -0.438 -0.051) 0.441 7.107 ( 0.000 -0.068 1.365) 1.367 7.139 ( 0.000 -2.424 -1.041) 2.638 7.303 ( 0.000 2.100 0.802) 2.248 7.308 ( 0.000 3.359 2.313) 4.078 7.328 ( 0.000 1.140 -0.657) 1.316 7.376 ( 0.000 4.413 -4.287) 6.153 7.867 ( 0.000 1.247 2.554) 2.842 7.925 ( 0.000 -3.354 -2.555) 4.216 8.197 ( 0.000 1.814 2.691) 3.246 8.251 ( 0.000 1.572 -1.865) 2.439 8.756 ( 0.000 1.201 1.494) 1.917 8.789 ( 0.000 -0.093 -1.033) 1.037 8.904 ( 0.000 -2.122 4.326) 4.818 8.996 ( 0.000 -7.461 1.158) 7.550 9.012 ( 0.000 -5.174 -3.670) 6.344 9.023 ( 0.000 -6.754 -2.081) 7.068 ======================= Grid point 120 (46/56) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -0.870 12.778 1.386) 12.882 2.067 ( 0.368 12.019 0.479) 12.035 2.211 ( 0.821 14.076 -0.408) 14.106 2.279 ( 1.895 15.381 -6.613) 16.849 2.505 ( -2.331 4.874 1.990) 5.757 2.529 ( 1.253 7.888 2.677) 8.424 2.553 ( -0.494 6.000 -0.024) 6.020 2.635 ( 0.884 4.476 -5.109) 6.850 2.777 ( 0.517 -0.341 3.426) 3.481 2.850 ( -1.194 -1.497 -1.634) 2.517 2.965 ( -1.399 3.143 4.354) 5.550 3.069 ( -4.204 0.134 -3.525) 5.488 3.196 ( -2.075 -2.439 8.809) 9.373 3.367 ( -8.132 -5.243 -2.943) 10.113 3.436 ( -6.660 -5.959 1.666) 9.090 3.532 ( -1.916 -4.837 -9.015) 10.409 3.666 ( -1.042 -2.612 3.719) 4.663 3.763 ( 4.334 -6.877 -4.681) 9.380 3.902 ( 4.497 15.879 6.757) 17.833 3.988 ( 5.631 11.506 -0.382) 12.815 4.061 ( 5.312 8.176 1.019) 9.803 4.123 ( 3.380 9.458 -4.758) 11.114 4.328 ( -0.539 18.823 5.821) 19.710 4.433 ( -1.451 20.359 -3.479) 20.705 5.094 ( -2.975 0.625 4.532) 5.457 5.197 ( -1.008 1.857 -3.999) 4.523 5.357 ( 0.598 2.039 1.195) 2.438 5.414 ( 3.679 0.431 -3.999) 5.451 5.573 ( 3.046 -0.145 0.955) 3.195 5.573 ( 2.429 -0.433 0.700) 2.565 5.723 ( 0.099 -0.609 3.409) 3.464 5.810 ( -0.936 -3.825 -4.305) 5.834 6.169 ( -2.365 2.267 -0.161) 3.280 6.174 ( -0.056 0.903 -0.559) 1.063 6.242 ( -1.382 -3.512 3.072) 4.866 6.290 ( 2.063 -2.416 -0.748) 3.264 6.358 ( 4.189 -2.168 5.264) 7.068 6.449 ( 0.364 -4.445 -3.146) 5.458 6.590 ( -4.170 1.581 2.456) 5.091 6.654 ( 0.078 0.429 -2.859) 2.892 6.805 ( -2.945 0.363 -1.289) 3.235 6.827 ( -1.495 1.734 -2.805) 3.621 6.949 ( 2.317 -2.496 1.786) 3.846 6.966 ( -0.198 -0.740 0.095) 0.772 7.118 ( -0.172 -0.998 2.260) 2.477 7.153 ( 1.337 -2.205 -1.024) 2.775 7.266 ( -3.009 1.682 2.047) 4.009 7.313 ( -0.832 0.659 -0.939) 1.417 7.352 ( 3.139 3.133 0.955) 4.537 7.405 ( 2.919 2.820 -4.271) 5.892 7.837 ( -2.855 2.562 2.366) 4.507 7.887 ( -3.694 -1.544 -2.207) 4.572 8.207 ( 0.789 2.298 3.429) 4.202 8.276 ( 2.293 0.697 -2.505) 3.466 8.694 ( -5.436 2.262 3.253) 6.726 8.762 ( -2.983 0.705 -2.558) 3.993 8.922 ( 1.185 -3.671 2.954) 4.859 8.993 ( -0.649 -7.579 0.424) 7.618 9.003 ( -0.411 -5.473 -2.574) 6.062 9.023 ( 0.088 -7.485 -1.205) 7.582 ======================= Grid point 121 (47/56) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 1.404 9.032 2.623) 9.509 2.093 ( 2.251 8.227 -1.371) 8.639 2.262 ( 4.359 12.521 0.922) 13.290 2.336 ( 3.934 12.650 -5.565) 14.369 2.437 ( -4.730 4.037 1.769) 6.465 2.486 ( -5.269 1.876 -2.519) 6.134 2.582 ( 2.260 6.290 2.291) 7.066 2.638 ( -1.707 3.541 -2.957) 4.919 2.779 ( -1.064 -0.012 3.695) 3.845 2.811 ( -1.317 2.078 -0.130) 2.464 2.917 ( -1.853 5.106 4.744) 7.212 3.055 ( 2.374 1.645 -5.346) 6.076 3.112 ( -6.543 2.962 4.541) 8.497 3.169 ( -11.232 -0.212 -1.429) 11.324 3.278 ( -7.114 -5.033 2.861) 9.172 3.471 ( -4.723 -5.224 -12.308) 14.181 3.716 ( 5.524 -2.505 8.859) 10.736 3.884 ( 6.986 -3.658 -6.308) 10.098 3.985 ( 2.910 11.635 8.705) 14.820 4.106 ( 5.243 7.738 3.483) 9.975 4.136 ( 2.395 9.576 -3.390) 10.437 4.187 ( 3.780 8.824 -3.421) 10.190 4.326 ( 0.285 16.110 2.781) 16.350 4.395 ( -2.448 18.629 -2.865) 19.007 5.070 ( 0.676 2.643 4.351) 5.135 5.180 ( -0.413 3.731 -5.319) 6.510 5.361 ( -0.291 4.206 3.500) 5.480 5.440 ( -0.838 4.688 -3.661) 6.007 5.636 ( 3.689 -0.342 1.259) 3.913 5.661 ( 4.790 -1.192 -0.982) 5.033 5.738 ( 1.947 -2.081 2.510) 3.797 5.792 ( -0.744 -2.191 -2.305) 3.266 6.100 ( -4.126 1.089 1.426) 4.500 6.143 ( -3.683 0.611 -2.528) 4.509 6.176 ( -4.847 -2.085 4.860) 7.173 6.289 ( -3.158 -3.741 -4.623) 6.734 6.443 ( 3.798 -1.108 3.063) 5.003 6.489 ( 4.869 -0.926 -0.320) 4.966 6.573 ( 3.057 0.730 4.697) 5.652 6.704 ( 2.722 -0.676 -5.041) 5.768 6.756 ( 0.071 1.528 0.705) 1.684 6.788 ( -1.468 2.010 -1.590) 2.954 6.969 ( 0.765 -0.819 0.166) 1.133 6.999 ( 1.619 -3.215 -1.494) 3.897 7.090 ( -2.179 -2.540 3.133) 4.585 7.155 ( -2.414 -3.000 -2.247) 4.458 7.203 ( -2.585 -1.534 3.182) 4.378 7.276 ( -2.893 -1.905 -2.798) 4.453 7.436 ( 5.399 4.007 1.446) 6.877 7.490 ( 5.602 2.441 -3.613) 7.098 7.770 ( -3.902 4.438 1.742) 6.161 7.793 ( -5.766 1.703 -0.626) 6.045 8.224 ( 1.144 3.466 4.454) 5.759 8.323 ( 2.123 0.618 -4.312) 4.846 8.577 ( -6.019 2.734 4.898) 8.228 8.678 ( -5.409 1.342 -4.006) 6.863 8.936 ( 0.416 -5.830 1.796) 6.115 8.972 ( -1.059 -8.175 -0.414) 8.254 9.007 ( 0.551 -6.358 -0.237) 6.386 9.025 ( 0.029 -7.649 -0.990) 7.713 ======================= Grid point 122 (48/56) ======================= q-point: ( 0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 6.047 3.740 2.629) 7.581 2.159 ( 3.841 4.282 -0.593) 5.783 2.307 ( -4.094 2.977 0.830) 5.129 2.327 ( -6.353 3.111 -0.152) 7.075 2.402 ( 4.501 7.886 -0.383) 9.088 2.440 ( 4.295 7.330 -2.725) 8.922 2.543 ( -5.941 5.043 -1.357) 7.910 2.568 ( -5.043 4.387 -2.736) 7.223 2.798 ( 4.377 7.056 1.880) 8.513 2.833 ( 4.365 4.777 -0.696) 6.508 2.938 ( -4.120 5.156 3.004) 7.251 2.964 ( -5.941 4.668 1.875) 7.785 2.985 ( -2.005 3.666 3.817) 5.659 3.060 ( -3.742 -0.717 5.774) 6.918 3.248 ( 4.168 -2.378 -7.987) 9.318 3.361 ( -6.378 -3.389 -12.076) 14.071 3.840 ( 6.654 -0.507 9.848) 11.896 3.945 ( -3.197 2.927 6.826) 8.086 4.036 ( 4.925 -0.446 -2.338) 5.470 4.113 ( -2.320 3.560 -1.824) 4.624 4.228 ( 4.489 11.403 -0.536) 12.267 4.254 ( 2.349 10.764 -1.477) 11.116 4.324 ( -0.433 15.297 -0.142) 15.304 4.346 ( -2.396 16.449 -1.753) 16.715 5.114 ( 3.360 4.161 2.781) 6.028 5.168 ( -1.583 4.593 -1.622) 5.122 5.359 ( 0.836 5.369 1.040) 5.532 5.400 ( -2.826 5.967 -2.224) 6.967 5.708 ( 3.470 0.531 1.355) 3.763 5.729 ( 3.025 0.127 -0.483) 3.066 5.757 ( -0.878 -0.445 1.095) 1.472 5.785 ( -1.274 1.680 -1.157) 2.405 6.046 ( -1.215 -1.221 0.659) 1.845 6.059 ( -3.220 -0.680 0.113) 3.293 6.122 ( 0.687 -3.013 1.614) 3.486 6.197 ( -5.435 -4.654 -4.085) 8.239 6.527 ( 4.373 1.492 1.506) 4.860 6.562 ( 1.669 2.563 -1.517) 3.414 6.644 ( 1.994 0.760 1.191) 2.444 6.678 ( -2.665 2.053 -1.818) 3.824 6.797 ( 4.927 -0.568 5.121) 7.129 6.867 ( 5.365 -0.976 -0.897) 5.527 6.942 ( -3.672 -2.913 5.886) 7.524 7.016 ( -1.312 -1.298 0.047) 1.846 7.048 ( -1.242 -3.154 -2.507) 4.216 7.094 ( -1.587 -3.295 -5.620) 6.705 7.178 ( -0.118 -5.133 0.032) 5.135 7.213 ( -3.141 -4.949 -3.025) 6.596 7.551 ( 6.330 4.647 2.193) 8.153 7.599 ( 5.272 3.521 -1.909) 6.621 7.675 ( -6.325 3.869 1.428) 7.551 7.692 ( -4.311 4.561 0.274) 6.282 8.261 ( 2.963 4.468 3.247) 6.268 8.326 ( -2.550 3.435 -2.093) 4.763 8.511 ( 0.419 0.767 2.250) 2.414 8.573 ( -5.013 0.561 -2.913) 5.825 8.944 ( 0.450 -7.409 1.105) 7.504 8.955 ( -0.740 -8.278 0.342) 8.318 9.017 ( 0.455 -6.862 -0.411) 6.890 9.024 ( -0.189 -7.349 -0.741) 7.389 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 0.000 9.189 -0.081) 9.190 2.286 ( 0.000 8.353 -0.174) 8.355 2.474 ( 0.000 9.202 0.639) 9.224 2.533 ( 0.000 6.033 -4.704) 7.650 2.591 ( 0.000 1.794 2.500) 3.077 2.626 ( 0.000 1.092 -0.947) 1.445 2.672 ( 0.000 5.926 1.498) 6.112 2.721 ( 0.000 5.216 -2.715) 5.880 2.792 ( 0.000 2.364 0.446) 2.405 2.816 ( 0.000 -1.101 -1.349) 1.742 3.016 ( 0.000 1.108 5.387) 5.499 3.062 ( 0.000 -5.583 9.524) 11.040 3.120 ( 0.000 -3.374 -4.557) 5.670 3.224 ( 0.000 -7.526 -3.040) 8.116 3.432 ( 0.000 -9.445 1.557) 9.572 3.468 ( 0.000 -1.910 -2.107) 2.844 3.500 ( 0.000 -8.956 -0.892) 9.001 3.520 ( 0.000 -2.860 -4.746) 5.541 4.141 ( 0.000 8.696 8.066) 11.861 4.166 ( 0.000 7.673 3.800) 8.562 4.252 ( 0.000 11.209 -3.432) 11.723 4.297 ( 0.000 8.282 -5.533) 9.960 4.716 ( 0.000 14.863 3.691) 15.314 4.795 ( 0.000 11.546 -3.048) 11.941 5.147 ( 0.000 -0.089 5.123) 5.124 5.175 ( 0.000 -1.029 3.058) 3.226 5.366 ( 0.000 1.104 -5.422) 5.533 5.372 ( 0.000 0.552 -5.624) 5.651 5.541 ( 0.000 0.533 1.606) 1.693 5.579 ( 0.000 -0.019 -2.553) 2.553 5.749 ( 0.000 2.165 3.053) 3.743 5.781 ( 0.000 0.068 0.774) 0.777 6.141 ( 0.000 -2.607 3.049) 4.012 6.193 ( 0.000 -3.736 -0.732) 3.807 6.217 ( 0.000 0.963 -0.549) 1.108 6.240 ( 0.000 1.066 -2.860) 3.052 6.297 ( 0.000 -0.369 2.547) 2.574 6.349 ( 0.000 -3.277 -2.288) 3.997 6.666 ( 0.000 -0.107 1.313) 1.317 6.669 ( 0.000 0.552 0.700) 0.891 6.837 ( 0.000 1.407 0.050) 1.408 6.853 ( 0.000 -0.348 -1.365) 1.408 6.885 ( 0.000 -2.163 2.539) 3.335 6.934 ( 0.000 -2.255 -1.082) 2.501 7.087 ( 0.000 -2.079 -0.189) 2.087 7.088 ( 0.000 -1.494 -0.433) 1.556 7.339 ( 0.000 1.179 1.622) 2.005 7.343 ( 0.000 0.478 0.457) 0.661 7.365 ( 0.000 2.254 0.594) 2.331 7.423 ( 0.000 0.374 -3.499) 3.518 7.893 ( 0.000 1.081 -0.742) 1.311 7.894 ( 0.000 0.034 -0.771) 0.772 8.238 ( 0.000 1.819 2.322) 2.950 8.271 ( 0.000 0.302 -0.509) 0.592 8.784 ( 0.000 1.390 0.519) 1.484 8.798 ( 0.000 0.947 -0.681) 1.167 8.861 ( 0.000 -1.758 2.511) 3.065 8.876 ( 0.000 -3.986 0.851) 4.076 8.894 ( 0.000 -4.548 -0.770) 4.613 8.922 ( 0.000 -4.262 -2.540) 4.962 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.14 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( -2.939 8.226 0.317) 8.741 2.265 ( -2.152 7.928 -0.419) 8.226 2.469 ( -0.308 7.800 1.179) 7.894 2.527 ( -0.536 4.059 -3.945) 5.686 2.552 ( -3.840 0.525 1.892) 4.313 2.587 ( -3.358 2.793 -1.391) 4.584 2.679 ( 0.379 5.096 1.160) 5.240 2.719 ( -0.544 3.575 -2.375) 4.326 2.795 ( 0.307 2.008 0.429) 2.076 2.816 ( 0.178 -0.750 -1.027) 1.284 3.019 ( -1.145 0.783 5.485) 5.658 3.035 ( 0.211 -0.824 2.159) 2.321 3.134 ( 0.249 -4.924 1.410) 5.128 3.244 ( 1.184 -6.263 -3.023) 7.054 3.333 ( -6.468 -4.142 1.831) 7.896 3.393 ( -5.980 -3.069 -3.855) 7.749 3.572 ( 3.999 -4.747 -0.996) 6.286 3.602 ( 7.794 -5.913 -2.705) 10.150 4.150 ( 0.284 6.865 7.555) 10.212 4.180 ( 1.082 5.614 3.695) 6.808 4.279 ( 2.984 10.994 -2.718) 11.711 4.333 ( 3.488 8.302 -5.762) 10.691 4.700 ( -1.623 14.922 3.867) 15.500 4.780 ( -1.801 11.794 -2.997) 12.302 5.125 ( -0.455 2.195 5.198) 5.661 5.214 ( 2.134 -0.683 -0.948) 2.433 5.376 ( 2.263 0.639 -2.349) 3.324 5.419 ( 3.658 -0.158 -4.719) 5.973 5.565 ( 2.441 0.387 1.511) 2.897 5.598 ( 2.009 0.608 -1.917) 2.843 5.737 ( -1.110 1.567 2.508) 3.159 5.764 ( -1.522 -0.491 0.548) 1.691 6.153 ( 0.609 -2.396 2.783) 3.723 6.204 ( -0.487 -1.074 -0.562) 1.307 6.216 ( -2.376 0.829 -1.767) 3.075 6.221 ( 0.442 -1.510 -1.577) 2.228 6.330 ( 3.703 -0.620 3.554) 5.170 6.375 ( 2.603 -2.713 -0.450) 3.787 6.620 ( -3.013 1.342 0.966) 3.437 6.655 ( -0.365 -0.216 -1.918) 1.965 6.814 ( -2.356 0.532 0.554) 2.478 6.845 ( -0.987 0.011 -2.262) 2.468 6.901 ( 1.593 -1.611 1.458) 2.694 6.928 ( -0.539 -2.065 -0.442) 2.180 7.076 ( -1.352 -2.296 0.978) 2.838 7.095 ( 0.034 -2.841 -0.698) 2.926 7.297 ( -4.184 1.230 1.612) 4.649 7.321 ( -2.619 0.067 -0.071) 2.621 7.407 ( 4.039 2.214 0.305) 4.616 7.444 ( 2.899 0.838 -3.009) 4.261 7.882 ( -1.318 0.793 -0.150) 1.545 7.884 ( -1.120 1.557 -0.223) 1.931 8.253 ( 1.362 1.899 2.040) 3.102 8.286 ( 1.642 0.178 -0.830) 1.849 8.743 ( -4.231 2.536 1.927) 5.296 8.782 ( -2.124 1.239 -1.478) 2.869 8.851 ( -0.808 -2.987 0.946) 3.236 8.868 ( -1.216 -4.264 0.223) 4.440 8.893 ( -0.387 -4.550 -0.615) 4.607 8.899 ( -1.118 -4.834 -1.063) 5.075 ======================= Grid point 128 (51/56) ======================= q-point: ( 0.29 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -3.032 6.145 1.123) 6.944 2.215 ( -2.374 4.622 -0.857) 5.266 2.422 ( -6.572 -3.076 2.386) 7.638 2.448 ( -5.998 -3.448 -0.140) 6.920 2.522 ( 0.739 7.555 -0.679) 7.622 2.554 ( 0.882 7.806 -3.227) 8.492 2.671 ( -1.546 2.720 -0.011) 3.129 2.691 ( -2.161 1.675 -1.812) 3.280 2.821 ( 2.947 3.083 0.504) 4.295 2.837 ( 2.268 1.611 -0.769) 2.887 2.998 ( -0.161 1.533 5.529) 5.740 3.061 ( 0.943 0.668 -0.633) 1.317 3.125 ( -0.980 -2.335 2.072) 3.271 3.208 ( -5.946 -1.439 -2.158) 6.487 3.212 ( -4.894 2.089 2.247) 5.776 3.302 ( -2.777 -5.498 -6.228) 8.760 3.682 ( 7.802 -1.196 3.391) 8.590 3.780 ( 10.205 -5.410 -4.606) 12.435 4.125 ( -3.192 4.361 6.356) 8.343 4.185 ( -1.055 1.682 1.397) 2.428 4.360 ( 4.959 10.148 -0.439) 11.303 4.415 ( 4.633 8.398 -4.717) 10.689 4.652 ( -3.306 13.229 3.334) 14.038 4.718 ( -4.517 11.092 -2.382) 12.211 5.147 ( 2.821 4.583 4.327) 6.906 5.252 ( 2.092 2.404 -4.647) 5.635 5.423 ( 1.440 1.468 2.426) 3.180 5.492 ( 2.593 -0.154 -4.052) 4.813 5.632 ( 4.261 0.234 1.289) 4.457 5.654 ( 3.534 1.250 -0.350) 3.764 5.724 ( 0.692 -0.039 1.401) 1.563 5.748 ( 0.971 -1.829 -0.505) 2.131 6.122 ( -4.627 -0.185 1.487) 4.864 6.141 ( -4.939 0.045 1.627) 5.201 6.153 ( -4.330 0.070 -1.446) 4.566 6.202 ( -3.476 -4.024 -2.795) 6.007 6.433 ( 6.330 0.062 4.196) 7.594 6.463 ( 7.040 -1.260 2.863) 7.704 6.608 ( 2.278 2.334 -0.067) 3.263 6.693 ( 3.817 -0.845 -5.350) 6.626 6.787 ( 0.202 1.605 1.053) 1.931 6.820 ( -1.423 1.307 -1.834) 2.664 6.917 ( -0.417 -3.138 0.201) 3.172 6.923 ( 0.662 -3.454 -0.109) 3.518 7.028 ( -3.376 -2.642 1.624) 4.584 7.073 ( -2.553 -4.150 -2.297) 5.387 7.192 ( -6.313 0.278 2.236) 6.703 7.239 ( -5.659 -1.683 -1.685) 6.139 7.510 ( 6.412 2.974 0.650) 7.098 7.538 ( 6.379 1.759 -1.859) 6.873 7.839 ( -3.256 2.243 1.117) 4.108 7.847 ( -2.706 2.573 0.491) 3.766 8.287 ( 2.282 2.552 1.937) 3.933 8.333 ( 3.057 0.193 -2.060) 3.691 8.632 ( -6.775 2.579 3.114) 7.890 8.698 ( -6.353 0.338 -2.616) 6.879 8.836 ( -0.765 -3.441 -0.232) 3.533 8.838 ( -1.118 -4.294 -0.474) 4.463 8.888 ( 0.063 -5.000 0.535) 5.029 8.894 ( -0.077 -4.999 -0.065) 5.000 ======================= Grid point 129 (52/56) ======================= q-point: ( 0.43 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( 0.880 1.907 1.593) 2.636 2.192 ( -0.351 0.500 -0.409) 0.735 2.295 ( -4.367 -3.008 1.428) 5.492 2.323 ( -5.788 -3.354 -0.844) 6.743 2.561 ( 2.571 6.661 0.017) 7.141 2.584 ( 1.405 5.643 -1.596) 6.031 2.630 ( -1.857 3.343 -1.024) 3.959 2.647 ( -2.326 2.779 -2.163) 4.221 2.899 ( 4.136 2.696 0.895) 5.018 2.908 ( 5.177 2.725 0.086) 5.851 2.990 ( -1.781 -0.665 4.765) 5.130 3.051 ( -5.165 0.200 -0.480) 5.191 3.061 ( -1.149 5.397 1.936) 5.848 3.098 ( -3.465 4.631 -0.479) 5.804 3.196 ( 2.296 -1.403 -1.903) 3.296 3.251 ( -2.906 -4.618 -5.643) 7.849 3.855 ( 9.446 1.475 5.564) 11.062 3.971 ( 8.044 -2.521 -4.046) 9.351 4.027 ( -5.899 2.109 5.581) 8.390 4.124 ( -5.486 -1.243 -2.312) 6.082 4.455 ( 4.546 9.737 0.799) 10.776 4.492 ( 2.362 9.680 -2.405) 10.250 4.587 ( -2.354 9.162 1.812) 9.631 4.624 ( -4.654 9.020 -1.401) 10.246 5.223 ( 4.483 6.070 2.578) 7.974 5.280 ( -0.362 5.811 -2.225) 6.232 5.432 ( 0.920 0.834 1.594) 2.021 5.481 ( -2.983 0.833 -2.463) 3.957 5.708 ( 3.067 0.619 0.609) 3.188 5.715 ( 2.325 0.732 0.255) 2.451 5.780 ( 3.924 0.741 0.905) 4.095 5.806 ( 2.603 -0.626 -1.116) 2.900 6.027 ( -3.052 -0.092 0.696) 3.132 6.040 ( -3.978 -0.794 0.249) 4.064 6.073 ( -2.902 -1.940 0.331) 3.506 6.106 ( -5.354 -3.949 -1.798) 6.892 6.565 ( 6.849 2.074 2.704) 7.649 6.605 ( 5.622 1.103 0.870) 5.795 6.673 ( 2.718 2.477 0.198) 3.683 6.712 ( -2.968 1.352 -1.079) 3.436 6.802 ( 1.427 1.082 1.725) 2.486 6.853 ( 3.913 -0.853 -1.656) 4.334 6.873 ( -2.613 -3.137 4.146) 5.819 6.959 ( 0.670 -4.745 -2.580) 5.443 6.982 ( -0.668 -1.845 -1.440) 2.434 7.005 ( -2.133 -3.878 -3.456) 5.615 7.082 ( -3.912 -3.456 0.812) 5.283 7.119 ( -6.122 -3.873 -2.266) 7.591 7.640 ( 6.677 3.624 1.531) 7.750 7.666 ( 6.490 2.547 -0.698) 7.007 7.757 ( -5.229 3.473 1.903) 6.560 7.777 ( -4.715 2.976 0.293) 5.584 8.345 ( 3.705 3.658 1.394) 5.390 8.388 ( 1.383 2.498 -2.580) 3.848 8.519 ( -3.079 -0.091 2.713) 4.105 8.569 ( -6.203 -1.247 -1.875) 6.599 8.825 ( -0.248 -3.605 -0.440) 3.641 8.826 ( -0.345 -3.615 -0.544) 3.672 8.890 ( 0.142 -5.296 0.519) 5.323 8.893 ( -0.106 -5.304 0.285) 5.313 ======================= Grid point 133 (53/56) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 0.000 -1.229 -0.717) 1.423 2.427 ( 0.000 1.229 -0.717) 1.423 2.476 ( 0.000 -1.826 0.507) 1.895 2.476 ( 0.000 1.826 0.507) 1.895 2.678 ( 0.000 -1.346 -0.984) 1.667 2.678 ( 0.000 1.346 -0.984) 1.667 2.767 ( 0.000 -2.492 1.217) 2.773 2.767 ( 0.000 2.492 1.217) 2.773 2.815 ( 0.000 -0.717 0.331) 0.789 2.815 ( 0.000 0.717 0.331) 0.789 3.041 ( 0.000 -3.149 0.616) 3.209 3.041 ( 0.000 3.149 0.616) 3.209 3.060 ( 0.000 -6.151 -0.526) 6.173 3.060 ( 0.000 6.151 -0.526) 6.173 3.376 ( 0.000 -2.326 0.943) 2.510 3.376 ( 0.000 2.326 0.943) 2.510 3.472 ( 0.000 -1.375 -2.951) 3.255 3.472 ( 0.000 1.375 -2.951) 3.255 4.233 ( 0.000 -0.696 5.378) 5.423 4.233 ( 0.000 0.696 5.378) 5.423 4.382 ( 0.000 -0.854 -3.705) 3.802 4.382 ( 0.000 0.854 -3.705) 3.802 4.895 ( 0.000 -2.045 -0.052) 2.045 4.895 ( 0.000 2.045 -0.052) 2.045 5.154 ( 0.000 -0.890 4.516) 4.603 5.154 ( 0.000 0.890 4.516) 4.603 5.379 ( 0.000 -0.039 -6.436) 6.436 5.379 ( 0.000 0.039 -6.436) 6.436 5.560 ( 0.000 -1.238 -0.703) 1.424 5.560 ( 0.000 1.238 -0.703) 1.424 5.784 ( 0.000 -0.713 3.336) 3.411 5.784 ( 0.000 0.713 3.336) 3.411 6.128 ( 0.000 -1.714 -0.297) 1.740 6.128 ( 0.000 1.714 -0.297) 1.740 6.240 ( 0.000 -0.885 -1.521) 1.760 6.240 ( 0.000 0.885 -1.521) 1.760 6.305 ( 0.000 -1.155 0.554) 1.281 6.305 ( 0.000 1.155 0.554) 1.281 6.671 ( 0.000 -0.283 1.234) 1.266 6.671 ( 0.000 0.283 1.234) 1.266 6.845 ( 0.000 -0.079 1.069) 1.072 6.845 ( 0.000 0.079 1.069) 1.072 6.889 ( 0.000 -1.992 -1.164) 2.307 6.889 ( 0.000 1.992 -1.164) 2.307 7.066 ( 0.000 -0.156 -0.328) 0.363 7.066 ( 0.000 0.156 -0.328) 0.363 7.349 ( 0.000 -0.049 1.633) 1.634 7.349 ( 0.000 0.049 1.633) 1.634 7.406 ( 0.000 -1.654 -1.962) 2.567 7.406 ( 0.000 1.654 -1.962) 2.567 7.902 ( 0.000 -0.239 -0.787) 0.822 7.902 ( 0.000 0.239 -0.787) 0.822 8.266 ( 0.000 -0.795 0.903) 1.203 8.266 ( 0.000 0.795 0.903) 1.203 8.810 ( 0.000 -0.814 0.297) 0.867 8.810 ( 0.000 0.814 0.297) 0.867 8.837 ( 0.000 -0.800 -0.222) 0.830 8.837 ( 0.000 0.800 -0.222) 0.830 8.855 ( 0.000 -1.724 -0.168) 1.732 8.855 ( 0.000 1.724 -0.168) 1.732 ======================= Grid point 135 (54/56) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -2.386 -2.226 -0.264) 3.274 2.407 ( -2.386 2.226 -0.264) 3.274 2.426 ( -4.898 -2.519 0.328) 5.518 2.426 ( -4.898 2.519 0.328) 5.518 2.655 ( -1.851 -1.389 -1.300) 2.654 2.655 ( -1.851 1.389 -1.300) 2.654 2.745 ( -2.085 -1.140 0.460) 2.421 2.745 ( -2.085 1.140 0.460) 2.421 2.823 ( 1.155 -1.513 0.886) 2.100 2.823 ( 1.155 1.513 0.886) 2.100 3.043 ( -0.037 -4.000 -0.196) 4.005 3.043 ( -0.036 4.000 -0.196) 4.005 3.077 ( 1.685 -3.351 0.395) 3.772 3.077 ( 1.685 3.351 0.395) 3.772 3.350 ( -2.909 -2.319 0.117) 3.722 3.350 ( -2.909 2.319 0.117) 3.722 3.528 ( 6.015 -1.156 -1.987) 6.439 3.528 ( 6.015 1.156 -1.987) 6.439 4.227 ( -0.944 -0.808 4.492) 4.661 4.227 ( -0.944 0.808 4.492) 4.661 4.412 ( 3.013 -1.224 -3.065) 4.469 4.412 ( 3.013 1.224 -3.065) 4.469 4.884 ( -1.719 -2.135 0.176) 2.746 4.884 ( -1.719 2.135 0.176) 2.746 5.175 ( 2.268 -2.513 3.473) 4.850 5.175 ( 2.268 2.513 3.473) 4.850 5.400 ( 2.331 -1.395 -5.325) 5.978 5.400 ( 2.331 1.395 -5.325) 5.978 5.585 ( 2.527 -1.300 -0.403) 2.870 5.585 ( 2.527 1.300 -0.403) 2.870 5.764 ( -1.994 -0.480 2.619) 3.326 5.764 ( -1.994 0.480 2.619) 3.326 6.143 ( 0.957 -1.760 -0.239) 2.018 6.143 ( 0.957 1.760 -0.239) 2.018 6.229 ( -1.828 -0.328 -1.078) 2.147 6.229 ( -1.828 0.328 -1.078) 2.147 6.335 ( 3.500 -1.132 1.592) 4.008 6.335 ( 3.500 1.132 1.592) 4.008 6.644 ( -1.564 -0.895 -0.223) 1.815 6.644 ( -1.564 0.895 -0.223) 1.815 6.830 ( -1.182 -1.072 0.516) 1.677 6.830 ( -1.182 1.072 0.516) 1.677 6.896 ( 0.254 -0.990 -0.869) 1.342 6.896 ( 0.254 0.990 -0.869) 1.342 7.055 ( -1.367 -0.609 -0.093) 1.500 7.055 ( -1.367 0.609 -0.093) 1.500 7.316 ( -3.836 -0.568 0.930) 3.988 7.316 ( -3.836 0.568 0.930) 3.988 7.441 ( 3.975 -0.988 -1.293) 4.295 7.441 ( 3.975 0.988 -1.293) 4.295 7.897 ( -0.693 -0.281 -0.139) 0.761 7.897 ( -0.693 0.281 -0.139) 0.761 8.281 ( 1.556 -0.762 0.554) 1.819 8.281 ( 1.556 0.763 0.554) 1.819 8.799 ( -3.532 -2.519 0.365) 4.354 8.799 ( -3.532 2.519 0.365) 4.354 8.814 ( -1.118 -1.446 -0.449) 1.882 8.814 ( -1.118 1.446 -0.449) 1.882 8.836 ( -0.668 -0.459 -0.011) 0.811 8.836 ( -0.668 0.459 -0.011) 0.811 ======================= Grid point 137 (55/56) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( -6.246 -2.080 0.293) 6.590 2.308 ( -6.246 2.080 0.293) 6.590 2.331 ( -5.434 -3.643 0.174) 6.545 2.331 ( -5.434 3.643 0.174) 6.545 2.632 ( -0.207 -0.957 -1.640) 1.910 2.632 ( -0.207 0.957 -1.640) 1.910 2.704 ( -1.988 -0.687 -0.058) 2.104 2.704 ( -1.988 0.687 -0.058) 2.104 2.863 ( 2.999 -1.358 1.016) 3.445 2.863 ( 2.999 1.358 1.016) 3.445 3.035 ( -0.855 -4.832 -0.863) 4.982 3.035 ( -0.855 4.832 -0.863) 4.982 3.113 ( 1.837 -0.466 0.809) 2.060 3.113 ( 1.837 0.466 0.809) 2.060 3.274 ( -4.503 -1.396 0.077) 4.715 3.274 ( -4.503 1.396 0.077) 4.715 3.691 ( 10.413 -2.581 -1.255) 10.801 3.691 ( 10.413 2.581 -1.255) 10.801 4.186 ( -3.552 -1.534 2.644) 4.686 4.186 ( -3.552 1.534 2.644) 4.686 4.488 ( 4.588 -1.581 -1.551) 5.095 4.488 ( 4.588 1.581 -1.551) 5.095 4.815 ( -5.322 -1.883 0.243) 5.650 4.815 ( -5.322 1.883 0.243) 5.650 5.239 ( 4.296 -3.544 1.397) 5.742 5.239 ( 4.296 3.544 1.397) 5.742 5.457 ( 2.308 -2.427 -2.178) 3.995 5.457 ( 2.308 2.427 -2.178) 3.995 5.656 ( 4.831 -1.607 -0.009) 5.092 5.656 ( 4.831 1.607 -0.009) 5.092 5.728 ( -0.722 -0.744 0.827) 1.326 5.728 ( -0.722 0.744 0.827) 1.326 6.127 ( -3.248 -1.571 -0.273) 3.618 6.127 ( -3.248 1.571 -0.273) 3.618 6.158 ( -5.465 -0.732 -0.312) 5.523 6.158 ( -5.465 0.732 -0.312) 5.523 6.442 ( 7.466 -0.743 4.016) 8.510 6.442 ( 7.466 0.743 4.016) 8.510 6.658 ( 3.386 -2.332 -3.222) 5.223 6.658 ( 3.386 2.332 -3.222) 5.223 6.826 ( 1.233 -1.683 -0.333) 2.113 6.826 ( 1.233 1.683 -0.333) 2.113 6.878 ( -2.350 -0.720 0.200) 2.466 6.878 ( -2.350 0.720 0.200) 2.466 7.011 ( -3.129 -1.330 -0.732) 3.478 7.011 ( -3.129 1.330 -0.732) 3.478 7.209 ( -7.001 -1.206 0.313) 7.111 7.209 ( -7.001 1.206 0.313) 7.111 7.550 ( 6.895 -0.723 -0.419) 6.945 7.550 ( 6.894 0.723 -0.419) 6.945 7.869 ( -2.356 -0.399 0.929) 2.564 7.869 ( -2.356 0.399 0.929) 2.564 8.325 ( 3.119 -1.067 -0.089) 3.297 8.325 ( 3.119 1.067 -0.089) 3.297 8.679 ( -7.634 -1.929 -0.298) 7.880 8.679 ( -7.634 1.929 -0.298) 7.880 8.810 ( -0.073 -0.578 0.116) 0.594 8.810 ( -0.073 0.578 0.116) 0.594 8.824 ( -0.615 -0.859 0.074) 1.059 8.824 ( -0.615 0.859 0.074) 1.059 ======================= Grid point 139 (56/56) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -2.212 -1.141 0.244) 2.501 2.220 ( -2.212 1.141 0.244) 2.501 2.235 ( -3.571 -2.426 0.315) 4.329 2.235 ( -3.571 2.426 0.315) 4.329 2.643 ( 1.149 -0.683 -1.247) 1.828 2.643 ( 1.149 0.683 -1.247) 1.828 2.670 ( -1.569 -0.683 -0.601) 1.814 2.670 ( -1.569 0.684 -0.601) 1.814 2.933 ( 4.040 -0.762 0.455) 4.136 2.933 ( 4.040 0.762 0.455) 4.136 3.002 ( -2.770 -3.121 -0.486) 4.202 3.002 ( -2.770 3.121 -0.486) 4.202 3.147 ( 1.838 -1.802 0.515) 2.625 3.147 ( 1.838 1.802 0.515) 2.625 3.195 ( -3.382 -1.832 0.347) 3.862 3.195 ( -3.382 1.832 0.347) 3.862 3.902 ( 10.780 -3.165 -0.392) 11.241 3.902 ( 10.780 3.165 -0.392) 11.242 4.081 ( -7.513 -2.628 0.958) 8.017 4.081 ( -7.513 2.628 0.958) 8.017 4.583 ( 5.373 -1.585 -0.339) 5.612 4.583 ( 5.373 1.586 -0.339) 5.612 4.697 ( -6.393 -1.543 0.127) 6.578 4.697 ( -6.393 1.543 0.127) 6.578 5.337 ( 5.614 -3.375 0.270) 6.556 5.337 ( 5.614 3.375 0.270) 6.556 5.438 ( -4.124 -3.100 -0.123) 5.161 5.438 ( -4.124 3.100 -0.123) 5.161 5.755 ( 4.376 -2.629 -0.097) 5.106 5.755 ( 4.376 2.629 -0.097) 5.106 5.763 ( 3.143 -2.191 -0.219) 3.838 5.763 ( 3.143 2.191 -0.219) 3.837 6.040 ( -4.149 -0.694 0.051) 4.207 6.040 ( -4.149 0.694 0.051) 4.207 6.046 ( -4.827 -1.438 -0.014) 5.036 6.046 ( -4.827 1.438 -0.014) 5.036 6.603 ( 8.528 -1.258 3.848) 9.440 6.603 ( 8.528 1.258 3.848) 9.440 6.722 ( -0.864 -1.129 -1.528) 2.087 6.722 ( -0.864 1.129 -1.528) 2.087 6.824 ( 0.395 -0.573 -0.096) 0.703 6.824 ( 0.395 0.573 -0.096) 0.703 6.869 ( 0.322 -3.499 -1.290) 3.743 6.869 ( 0.322 3.499 -1.290) 3.743 6.961 ( 0.380 -0.790 -1.742) 1.950 6.961 ( 0.380 0.790 -1.742) 1.950 7.062 ( -7.655 -1.376 -0.234) 7.782 7.062 ( -7.655 1.376 -0.234) 7.782 7.687 ( 6.906 -0.716 0.557) 6.966 7.687 ( 6.906 0.716 0.557) 6.966 7.801 ( -4.784 -0.613 1.202) 4.971 7.801 ( -4.784 0.613 1.202) 4.971 8.405 ( 5.272 -1.509 -0.472) 5.504 8.405 ( 5.272 1.509 -0.472) 5.504 8.529 ( -7.519 -1.784 -0.498) 7.743 8.529 ( -7.519 1.784 -0.498) 7.743 8.810 ( 0.093 -0.972 0.189) 0.995 8.810 ( 0.093 0.972 0.189) 0.995 8.814 ( -0.388 -1.022 0.169) 1.106 8.814 ( -0.388 1.022 0.169) 1.106 =================== 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 3/15120 10.0 2808.098 3227.787 2575.817 0.000 0.000 -0.000 3/15120 20.0 392.386 511.488 346.968 0.000 0.000 -0.000 3/15120 30.0 127.925 174.681 106.817 0.000 0.000 -0.000 3/15120 40.0 62.709 88.366 50.068 0.000 0.000 -0.000 3/15120 50.0 37.703 54.250 29.183 0.000 0.000 -0.000 3/15120 60.0 25.645 37.416 19.439 0.000 0.000 -0.000 3/15120 70.0 18.959 27.916 14.165 0.000 0.000 -0.000 3/15120 80.0 14.869 22.025 10.995 0.000 0.000 -0.000 3/15120 90.0 12.173 18.101 8.932 0.000 0.000 -0.000 3/15120 100.0 10.289 15.336 7.505 0.000 0.000 -0.000 3/15120 110.0 8.909 13.300 6.468 0.000 0.000 -0.000 3/15120 120.0 7.860 11.745 5.685 0.000 0.000 -0.000 3/15120 130.0 7.038 10.522 5.075 0.000 0.000 -0.000 3/15120 140.0 6.376 9.535 4.586 0.000 0.000 -0.000 3/15120 150.0 5.833 8.723 4.186 0.000 0.000 -0.000 3/15120 160.0 5.378 8.043 3.853 0.000 0.000 -0.000 3/15120 170.0 4.992 7.465 3.571 0.000 0.000 -0.000 3/15120 180.0 4.660 6.967 3.329 0.000 0.000 -0.000 3/15120 190.0 4.371 6.534 3.119 0.000 0.000 -0.000 3/15120 200.0 4.118 6.154 2.935 0.000 0.000 -0.000 3/15120 210.0 3.893 5.817 2.772 0.000 0.000 -0.000 3/15120 220.0 3.693 5.517 2.627 0.000 0.000 -0.000 3/15120 230.0 3.513 5.247 2.497 0.000 0.000 -0.000 3/15120 240.0 3.350 5.003 2.380 0.000 0.000 -0.000 3/15120 250.0 3.202 4.782 2.274 0.000 0.000 -0.000 3/15120 260.0 3.067 4.580 2.177 0.000 0.000 -0.000 3/15120 270.0 2.944 4.395 2.088 0.000 0.000 -0.000 3/15120 280.0 2.830 4.224 2.007 0.000 0.000 -0.000 3/15120 290.0 2.725 4.067 1.932 0.000 0.000 -0.000 3/15120 300.0 2.628 3.922 1.862 0.000 0.000 -0.000 3/15120 310.0 2.538 3.786 1.797 0.000 0.000 -0.000 3/15120 320.0 2.453 3.660 1.737 0.000 0.000 -0.000 3/15120 330.0 2.375 3.543 1.681 0.000 0.000 -0.000 3/15120 340.0 2.301 3.432 1.629 0.000 0.000 -0.000 3/15120 350.0 2.232 3.329 1.579 0.000 0.000 -0.000 3/15120 360.0 2.167 3.232 1.533 0.000 0.000 -0.000 3/15120 370.0 2.106 3.140 1.489 0.000 0.000 -0.000 3/15120 380.0 2.048 3.054 1.448 0.000 0.000 -0.000 3/15120 390.0 1.993 2.972 1.409 0.000 0.000 -0.000 3/15120 400.0 1.941 2.895 1.372 0.000 0.000 -0.000 3/15120 410.0 1.892 2.821 1.338 0.000 0.000 -0.000 3/15120 420.0 1.846 2.752 1.304 0.000 0.000 -0.000 3/15120 430.0 1.801 2.685 1.273 0.000 0.000 -0.000 3/15120 440.0 1.759 2.622 1.243 0.000 0.000 -0.000 3/15120 450.0 1.719 2.562 1.214 0.000 0.000 -0.000 3/15120 460.0 1.680 2.505 1.187 0.000 0.000 -0.000 3/15120 470.0 1.644 2.450 1.161 0.000 0.000 -0.000 3/15120 480.0 1.608 2.397 1.136 0.000 0.000 -0.000 3/15120 490.0 1.575 2.347 1.112 0.000 0.000 -0.000 3/15120 500.0 1.543 2.299 1.089 0.000 0.000 -0.000 3/15120 510.0 1.512 2.253 1.067 0.000 0.000 -0.000 3/15120 520.0 1.482 2.208 1.046 0.000 0.000 -0.000 3/15120 530.0 1.453 2.166 1.026 0.000 0.000 -0.000 3/15120 540.0 1.426 2.124 1.007 0.000 0.000 -0.000 3/15120 550.0 1.399 2.085 0.988 0.000 0.000 -0.000 3/15120 560.0 1.374 2.047 0.970 0.000 0.000 -0.000 3/15120 570.0 1.349 2.010 0.952 0.000 0.000 -0.000 3/15120 580.0 1.326 1.975 0.936 0.000 0.000 -0.000 3/15120 590.0 1.303 1.941 0.919 0.000 0.000 -0.000 3/15120 600.0 1.281 1.908 0.904 0.000 0.000 -0.000 3/15120 610.0 1.259 1.876 0.889 0.000 0.000 -0.000 3/15120 620.0 1.239 1.845 0.874 0.000 0.000 -0.000 3/15120 630.0 1.219 1.816 0.860 0.000 0.000 -0.000 3/15120 640.0 1.200 1.787 0.846 0.000 0.000 -0.000 3/15120 650.0 1.181 1.759 0.833 0.000 0.000 -0.000 3/15120 660.0 1.163 1.732 0.820 0.000 0.000 -0.000 3/15120 670.0 1.145 1.706 0.808 0.000 0.000 -0.000 3/15120 680.0 1.128 1.680 0.796 0.000 0.000 -0.000 3/15120 690.0 1.111 1.656 0.784 0.000 0.000 -0.000 3/15120 700.0 1.095 1.632 0.773 0.000 0.000 -0.000 3/15120 710.0 1.080 1.608 0.762 0.000 0.000 -0.000 3/15120 720.0 1.065 1.586 0.751 0.000 0.000 -0.000 3/15120 730.0 1.050 1.564 0.741 0.000 0.000 -0.000 3/15120 740.0 1.036 1.542 0.730 0.000 0.000 -0.000 3/15120 750.0 1.022 1.522 0.721 0.000 0.000 -0.000 3/15120 760.0 1.008 1.501 0.711 0.000 0.000 -0.000 3/15120 770.0 0.995 1.482 0.702 0.000 0.000 -0.000 3/15120 780.0 0.982 1.462 0.692 0.000 0.000 -0.000 3/15120 790.0 0.969 1.444 0.684 0.000 0.000 -0.000 3/15120 800.0 0.957 1.425 0.675 0.000 0.000 -0.000 3/15120 810.0 0.945 1.408 0.667 0.000 0.000 -0.000 3/15120 820.0 0.934 1.390 0.658 0.000 0.000 -0.000 3/15120 830.0 0.922 1.373 0.650 0.000 0.000 -0.000 3/15120 840.0 0.911 1.357 0.643 0.000 0.000 -0.000 3/15120 850.0 0.900 1.341 0.635 0.000 0.000 -0.000 3/15120 860.0 0.890 1.325 0.627 0.000 0.000 -0.000 3/15120 870.0 0.880 1.310 0.620 0.000 0.000 -0.000 3/15120 880.0 0.869 1.295 0.613 0.000 0.000 -0.000 3/15120 890.0 0.860 1.280 0.606 0.000 0.000 -0.000 3/15120 900.0 0.850 1.266 0.599 0.000 0.000 -0.000 3/15120 910.0 0.841 1.252 0.593 0.000 0.000 -0.000 3/15120 920.0 0.831 1.238 0.586 0.000 0.000 -0.000 3/15120 930.0 0.822 1.225 0.580 0.000 0.000 -0.000 3/15120 940.0 0.814 1.211 0.574 0.000 0.000 -0.000 3/15120 950.0 0.805 1.199 0.568 0.000 0.000 -0.000 3/15120 960.0 0.797 1.186 0.562 0.000 0.000 -0.000 3/15120 970.0 0.788 1.174 0.556 0.000 0.000 -0.000 3/15120 980.0 0.780 1.162 0.550 0.000 0.000 -0.000 3/15120 990.0 0.772 1.150 0.544 0.000 0.000 -0.000 3/15120 1000.0 0.765 1.138 0.539 0.000 0.000 -0.000 3/15120 Thermal conductivity related properties were written into "kappa-m7123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:16:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|