----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:37:33]------------------------- Compiled with OpenMP support (max 48 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 9.915231189999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.391818790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337477079999999 Atomic positions (fractional): *1 Cu 0.57586769043128 0.25000000000000 0.45752225445669 63.546 2 Cu 0.42413230956872 0.75000000000000 0.54247774554331 63.546 3 Cu 0.92413230956872 0.75000000000000 0.95752225445669 63.546 4 Cu 0.07586769043128 0.25000000000000 0.04247774554331 63.546 *5 Cu 0.44635583268007 0.75000000000000 0.11465746044766 63.546 6 Cu 0.55364416731993 0.25000000000000 0.88534253955234 63.546 7 Cu 0.94635583268007 0.75000000000000 0.38534253955234 63.546 8 Cu 0.05364416731993 0.25000000000000 0.61465746044766 63.546 *9 Te 0.34146634519766 0.25000000000000 0.03831495223631 127.600 10 Te 0.65853365480233 0.75000000000000 0.96168504776369 127.600 11 Te 0.15853365480234 0.75000000000000 0.53831495223631 127.600 12 Te 0.84146634519767 0.25000000000000 0.46168504776369 127.600 *13 Te 0.02818418532061 0.75000000000000 0.16886966655180 127.600 14 Te 0.97181581467939 0.25000000000000 0.83113033344820 127.600 15 Te 0.52818418532061 0.75000000000000 0.33113033344820 127.600 16 Te 0.47181581467939 0.25000000000000 0.66886966655180 127.600 *17 Ba 0.25525399601818 0.75000000000000 0.82339771002318 137.327 18 Ba 0.74474600398182 0.25000000000000 0.17660228997682 137.327 19 Ba 0.75525399601818 0.75000000000000 0.67660228997682 137.327 20 Ba 0.24474600398182 0.25000000000000 0.32339771002319 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.915231189999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.391818790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337477079999999 Atomic positions (fractional): *1 Cu 0.57586769043128 0.25000000000000 0.45752225445669 63.546 > 1 2 Cu 0.42413230956872 0.75000000000000 0.54247774554331 63.546 > 2 3 Cu 0.92413230956872 0.75000000000000 0.95752225445669 63.546 > 3 4 Cu 0.07586769043128 0.25000000000000 0.04247774554331 63.546 > 4 *5 Cu 0.44635583268007 0.75000000000000 0.11465746044766 63.546 > 5 6 Cu 0.55364416731993 0.25000000000000 0.88534253955234 63.546 > 6 7 Cu 0.94635583268007 0.75000000000000 0.38534253955234 63.546 > 7 8 Cu 0.05364416731993 0.25000000000000 0.61465746044766 63.546 > 8 *9 Te 0.34146634519766 0.25000000000000 0.03831495223631 127.600 > 9 10 Te 0.65853365480233 0.75000000000000 0.96168504776369 127.600 > 10 11 Te 0.15853365480234 0.75000000000000 0.53831495223631 127.600 > 11 12 Te 0.84146634519767 0.25000000000000 0.46168504776369 127.600 > 12 *13 Te 0.02818418532061 0.75000000000000 0.16886966655180 127.600 > 13 14 Te 0.97181581467939 0.25000000000000 0.83113033344820 127.600 > 14 15 Te 0.52818418532061 0.75000000000000 0.33113033344820 127.600 > 15 16 Te 0.47181581467939 0.25000000000000 0.66886966655180 127.600 > 16 *17 Ba 0.25525399601818 0.75000000000000 0.82339771002318 137.327 > 17 18 Ba 0.74474600398182 0.25000000000000 0.17660228997682 137.327 > 18 19 Ba 0.75525399601818 0.75000000000000 0.67660228997682 137.327 > 19 20 Ba 0.24474600398182 0.25000000000000 0.32339771002319 137.327 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.830462379999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.175456370000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337477079999999 Atomic positions (fractional): *1 Cu 0.28793384521564 0.08333333333333 0.45752225445669 63.546 > 1 2 Cu 0.78793384521564 0.08333333333333 0.45752225445669 63.546 > 1 3 Cu 0.28793384521564 0.41666666666667 0.45752225445669 63.546 > 1 4 Cu 0.78793384521564 0.41666666666667 0.45752225445669 63.546 > 1 5 Cu 0.28793384521564 0.75000000000000 0.45752225445669 63.546 > 1 6 Cu 0.78793384521564 0.75000000000000 0.45752225445669 63.546 > 1 7 Cu 0.21206615478436 0.25000000000000 0.54247774554331 63.546 > 2 8 Cu 0.71206615478436 0.25000000000000 0.54247774554331 63.546 > 2 9 Cu 0.21206615478436 0.58333333333333 0.54247774554331 63.546 > 2 10 Cu 0.71206615478436 0.58333333333333 0.54247774554331 63.546 > 2 11 Cu 0.21206615478436 0.91666666666667 0.54247774554331 63.546 > 2 12 Cu 0.71206615478436 0.91666666666667 0.54247774554331 63.546 > 2 13 Cu 0.46206615478436 0.25000000000000 0.95752225445669 63.546 > 3 14 Cu 0.96206615478436 0.25000000000000 0.95752225445669 63.546 > 3 15 Cu 0.46206615478436 0.58333333333333 0.95752225445669 63.546 > 3 16 Cu 0.96206615478436 0.58333333333333 0.95752225445669 63.546 > 3 17 Cu 0.46206615478436 0.91666666666667 0.95752225445669 63.546 > 3 18 Cu 0.96206615478436 0.91666666666667 0.95752225445669 63.546 > 3 19 Cu 0.03793384521564 0.08333333333333 0.04247774554331 63.546 > 4 20 Cu 0.53793384521564 0.08333333333333 0.04247774554331 63.546 > 4 21 Cu 0.03793384521564 0.41666666666667 0.04247774554331 63.546 > 4 22 Cu 0.53793384521564 0.41666666666667 0.04247774554331 63.546 > 4 23 Cu 0.03793384521564 0.75000000000000 0.04247774554331 63.546 > 4 24 Cu 0.53793384521564 0.75000000000000 0.04247774554331 63.546 > 4 *25 Cu 0.22317791634004 0.25000000000000 0.11465746044766 63.546 > 5 26 Cu 0.72317791634004 0.25000000000000 0.11465746044766 63.546 > 5 27 Cu 0.22317791634004 0.58333333333333 0.11465746044766 63.546 > 5 28 Cu 0.72317791634004 0.58333333333333 0.11465746044766 63.546 > 5 29 Cu 0.22317791634004 0.91666666666667 0.11465746044766 63.546 > 5 30 Cu 0.72317791634004 0.91666666666667 0.11465746044766 63.546 > 5 31 Cu 0.27682208365996 0.08333333333333 0.88534253955234 63.546 > 6 32 Cu 0.77682208365996 0.08333333333333 0.88534253955234 63.546 > 6 33 Cu 0.27682208365996 0.41666666666667 0.88534253955234 63.546 > 6 34 Cu 0.77682208365996 0.41666666666667 0.88534253955234 63.546 > 6 35 Cu 0.27682208365996 0.75000000000000 0.88534253955234 63.546 > 6 36 Cu 0.77682208365996 0.75000000000000 0.88534253955234 63.546 > 6 37 Cu 0.47317791634004 0.25000000000000 0.38534253955234 63.546 > 7 38 Cu 0.97317791634004 0.25000000000000 0.38534253955234 63.546 > 7 39 Cu 0.47317791634004 0.58333333333333 0.38534253955234 63.546 > 7 40 Cu 0.97317791634004 0.58333333333333 0.38534253955234 63.546 > 7 41 Cu 0.47317791634004 0.91666666666667 0.38534253955234 63.546 > 7 42 Cu 0.97317791634004 0.91666666666667 0.38534253955234 63.546 > 7 43 Cu 0.02682208365996 0.08333333333333 0.61465746044766 63.546 > 8 44 Cu 0.52682208365996 0.08333333333333 0.61465746044766 63.546 > 8 45 Cu 0.02682208365996 0.41666666666667 0.61465746044766 63.546 > 8 46 Cu 0.52682208365996 0.41666666666667 0.61465746044766 63.546 > 8 47 Cu 0.02682208365996 0.75000000000000 0.61465746044766 63.546 > 8 48 Cu 0.52682208365996 0.75000000000000 0.61465746044766 63.546 > 8 *49 Te 0.17073317259883 0.08333333333333 0.03831495223631 127.600 > 9 50 Te 0.67073317259883 0.08333333333333 0.03831495223631 127.600 > 9 51 Te 0.17073317259883 0.41666666666667 0.03831495223631 127.600 > 9 52 Te 0.67073317259883 0.41666666666667 0.03831495223631 127.600 > 9 53 Te 0.17073317259883 0.75000000000000 0.03831495223631 127.600 > 9 54 Te 0.67073317259883 0.75000000000000 0.03831495223631 127.600 > 9 55 Te 0.32926682740117 0.25000000000000 0.96168504776369 127.600 > 10 56 Te 0.82926682740117 0.25000000000000 0.96168504776369 127.600 > 10 57 Te 0.32926682740117 0.58333333333333 0.96168504776369 127.600 > 10 58 Te 0.82926682740117 0.58333333333333 0.96168504776369 127.600 > 10 59 Te 0.32926682740117 0.91666666666667 0.96168504776369 127.600 > 10 60 Te 0.82926682740117 0.91666666666667 0.96168504776369 127.600 > 10 61 Te 0.07926682740117 0.25000000000000 0.53831495223631 127.600 > 11 62 Te 0.57926682740117 0.25000000000000 0.53831495223631 127.600 > 11 63 Te 0.07926682740117 0.58333333333333 0.53831495223631 127.600 > 11 64 Te 0.57926682740117 0.58333333333333 0.53831495223631 127.600 > 11 65 Te 0.07926682740117 0.91666666666667 0.53831495223631 127.600 > 11 66 Te 0.57926682740117 0.91666666666667 0.53831495223631 127.600 > 11 67 Te 0.42073317259883 0.08333333333333 0.46168504776369 127.600 > 12 68 Te 0.92073317259883 0.08333333333333 0.46168504776369 127.600 > 12 69 Te 0.42073317259883 0.41666666666667 0.46168504776369 127.600 > 12 70 Te 0.92073317259883 0.41666666666667 0.46168504776369 127.600 > 12 71 Te 0.42073317259883 0.75000000000000 0.46168504776369 127.600 > 12 72 Te 0.92073317259883 0.75000000000000 0.46168504776369 127.600 > 12 *73 Te 0.01409209266030 0.25000000000000 0.16886966655180 127.600 > 13 74 Te 0.51409209266030 0.25000000000000 0.16886966655180 127.600 > 13 75 Te 0.01409209266030 0.58333333333333 0.16886966655180 127.600 > 13 76 Te 0.51409209266030 0.58333333333333 0.16886966655180 127.600 > 13 77 Te 0.01409209266030 0.91666666666667 0.16886966655180 127.600 > 13 78 Te 0.51409209266030 0.91666666666667 0.16886966655180 127.600 > 13 79 Te 0.48590790733970 0.08333333333333 0.83113033344820 127.600 > 14 80 Te 0.98590790733970 0.08333333333333 0.83113033344820 127.600 > 14 81 Te 0.48590790733970 0.41666666666667 0.83113033344820 127.600 > 14 82 Te 0.98590790733970 0.41666666666667 0.83113033344820 127.600 > 14 83 Te 0.48590790733970 0.75000000000000 0.83113033344820 127.600 > 14 84 Te 0.98590790733970 0.75000000000000 0.83113033344820 127.600 > 14 85 Te 0.26409209266030 0.25000000000000 0.33113033344820 127.600 > 15 86 Te 0.76409209266030 0.25000000000000 0.33113033344820 127.600 > 15 87 Te 0.26409209266030 0.58333333333333 0.33113033344820 127.600 > 15 88 Te 0.76409209266030 0.58333333333333 0.33113033344820 127.600 > 15 89 Te 0.26409209266030 0.91666666666667 0.33113033344820 127.600 > 15 90 Te 0.76409209266030 0.91666666666667 0.33113033344820 127.600 > 15 91 Te 0.23590790733970 0.08333333333333 0.66886966655180 127.600 > 16 92 Te 0.73590790733970 0.08333333333333 0.66886966655180 127.600 > 16 93 Te 0.23590790733970 0.41666666666667 0.66886966655180 127.600 > 16 94 Te 0.73590790733970 0.41666666666667 0.66886966655180 127.600 > 16 95 Te 0.23590790733970 0.75000000000000 0.66886966655180 127.600 > 16 96 Te 0.73590790733970 0.75000000000000 0.66886966655180 127.600 > 16 *97 Ba 0.12762699800909 0.25000000000000 0.82339771002318 137.327 > 17 98 Ba 0.62762699800909 0.25000000000000 0.82339771002318 137.327 > 17 99 Ba 0.12762699800909 0.58333333333333 0.82339771002318 137.327 > 17 100 Ba 0.62762699800909 0.58333333333333 0.82339771002318 137.327 > 17 101 Ba 0.12762699800909 0.91666666666667 0.82339771002318 137.327 > 17 102 Ba 0.62762699800909 0.91666666666667 0.82339771002318 137.327 > 17 103 Ba 0.37237300199091 0.08333333333333 0.17660228997682 137.327 > 18 104 Ba 0.87237300199091 0.08333333333333 0.17660228997682 137.327 > 18 105 Ba 0.37237300199091 0.41666666666667 0.17660228997682 137.327 > 18 106 Ba 0.87237300199091 0.41666666666667 0.17660228997682 137.327 > 18 107 Ba 0.37237300199091 0.75000000000000 0.17660228997682 137.327 > 18 108 Ba 0.87237300199091 0.75000000000000 0.17660228997682 137.327 > 18 109 Ba 0.37762699800909 0.25000000000000 0.67660228997682 137.327 > 19 110 Ba 0.87762699800909 0.25000000000000 0.67660228997682 137.327 > 19 111 Ba 0.37762699800909 0.58333333333333 0.67660228997682 137.327 > 19 112 Ba 0.87762699800909 0.58333333333333 0.67660228997682 137.327 > 19 113 Ba 0.37762699800909 0.91666666666667 0.67660228997682 137.327 > 19 114 Ba 0.87762699800909 0.91666666666667 0.67660228997682 137.327 > 19 115 Ba 0.12237300199091 0.08333333333333 0.32339771002319 137.327 > 20 116 Ba 0.62237300199091 0.08333333333333 0.32339771002319 137.327 > 20 117 Ba 0.12237300199091 0.41666666666667 0.32339771002319 137.327 > 20 118 Ba 0.62237300199091 0.41666666666667 0.32339771002319 137.327 > 20 119 Ba 0.12237300199091 0.75000000000000 0.32339771002319 137.327 > 20 120 Ba 0.62237300199091 0.75000000000000 0.32339771002319 137.327 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.5547107 0.0000000 0.0000000 0.0000000 17.4082597 0.0000000 0.0000000 0.0000000 15.5187443 -------------------------- Born effective charges -------------------------- 1 Cu 0.8475533 0.0000000 -0.1676198 0.0000000 1.5108706 0.0000000 -0.1936904 0.0000000 0.7255348 2 Cu 0.8475533 0.0000000 -0.1676198 0.0000000 1.5108706 0.0000000 -0.1936904 0.0000000 0.7255348 3 Cu 0.8475533 0.0000000 0.1676198 0.0000000 1.5108706 0.0000000 0.1936904 0.0000000 0.7255348 4 Cu 0.8475533 0.0000000 0.1676198 0.0000000 1.5108706 0.0000000 0.1936904 0.0000000 0.7255348 5 Cu 0.6025430 0.0000000 -0.0471177 0.0000000 0.9403749 0.0000000 -0.1481078 0.0000000 1.2428175 6 Cu 0.6025430 0.0000000 -0.0471177 0.0000000 0.9403749 0.0000000 -0.1481078 0.0000000 1.2428175 7 Cu 0.6025430 0.0000000 0.0471177 0.0000000 0.9403749 0.0000000 0.1481078 0.0000000 1.2428175 8 Cu 0.6025430 0.0000000 0.0471177 0.0000000 0.9403749 0.0000000 0.1481078 0.0000000 1.2428175 9 Te -2.3773638 0.0000000 0.0342322 0.0000000 -1.9599307 0.0000000 0.2725068 0.0000000 -2.8928925 10 Te -2.3773638 0.0000000 0.0342322 0.0000000 -1.9599307 0.0000000 0.2725068 0.0000000 -2.8928925 11 Te -2.3773638 0.0000000 -0.0342322 0.0000000 -1.9599307 0.0000000 -0.2725068 0.0000000 -2.8928925 12 Te -2.3773638 0.0000000 -0.0342322 0.0000000 -1.9599307 0.0000000 -0.2725068 0.0000000 -2.8928925 13 Te -2.0297672 0.0000000 -0.1632440 0.0000000 -3.6050812 0.0000000 -0.4577980 0.0000000 -2.6824812 14 Te -2.0297672 0.0000000 -0.1632440 0.0000000 -3.6050812 0.0000000 -0.4577980 0.0000000 -2.6824812 15 Te -2.0297672 0.0000000 0.1632440 0.0000000 -3.6050812 0.0000000 0.4577980 0.0000000 -2.6824812 16 Te -2.0297672 0.0000000 0.1632440 0.0000000 -3.6050812 0.0000000 0.4577980 0.0000000 -2.6824812 17 Ba 2.9570347 0.0000000 0.3954826 0.0000000 3.1137664 0.0000000 -0.4463186 0.0000000 3.6070213 18 Ba 2.9570347 0.0000000 0.3954826 0.0000000 3.1137664 0.0000000 -0.4463186 0.0000000 3.6070213 19 Ba 2.9570347 0.0000000 -0.3954826 0.0000000 3.1137664 0.0000000 0.4463186 0.0000000 3.6070213 20 Ba 2.9570347 0.0000000 -0.3954826 0.0000000 3.1137664 0.0000000 0.4463186 0.0000000 3.6070213 ---------------------------------------------------------------------------- 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: 0.354 Solver_block: 200 / 320 - Time: 0.341 Solver_block: 300 / 320 - Time: 0.334 Solver_block: 320 / 320 - Time: 0.125 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.188 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:37:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:37:47]------------------------- Compiled with OpenMP support (max 48 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 9.915231189999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.391818790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337477079999999 Atomic positions (fractional): 1 Cu 0.57586769043128 0.25000000000000 0.45752225445669 63.546 2 Cu 0.42413230956872 0.75000000000000 0.54247774554331 63.546 3 Cu 0.92413230956872 0.75000000000000 0.95752225445669 63.546 4 Cu 0.07586769043128 0.25000000000000 0.04247774554331 63.546 5 Cu 0.44635583268007 0.75000000000000 0.11465746044766 63.546 6 Cu 0.55364416731993 0.25000000000000 0.88534253955234 63.546 7 Cu 0.94635583268007 0.75000000000000 0.38534253955234 63.546 8 Cu 0.05364416731993 0.25000000000000 0.61465746044766 63.546 9 Te 0.34146634519766 0.25000000000000 0.03831495223631 127.600 10 Te 0.65853365480233 0.75000000000000 0.96168504776369 127.600 11 Te 0.15853365480234 0.75000000000000 0.53831495223631 127.600 12 Te 0.84146634519767 0.25000000000000 0.46168504776369 127.600 13 Te 0.02818418532061 0.75000000000000 0.16886966655180 127.600 14 Te 0.97181581467939 0.25000000000000 0.83113033344820 127.600 15 Te 0.52818418532061 0.75000000000000 0.33113033344820 127.600 16 Te 0.47181581467939 0.25000000000000 0.66886966655180 127.600 17 Ba 0.25525399601818 0.75000000000000 0.82339771002318 137.327 18 Ba 0.74474600398182 0.25000000000000 0.17660228997682 137.327 19 Ba 0.75525399601818 0.75000000000000 0.67660228997682 137.327 20 Ba 0.24474600398182 0.25000000000000 0.32339771002319 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.830462379999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.175456370000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337477079999999 Atomic positions (fractional): 1 Cu 0.28793384521564 0.08333333333333 0.45752225445669 63.546 > 1 2 Cu 0.78793384521564 0.08333333333333 0.45752225445669 63.546 > 1 3 Cu 0.28793384521564 0.41666666666667 0.45752225445669 63.546 > 1 4 Cu 0.78793384521564 0.41666666666667 0.45752225445669 63.546 > 1 5 Cu 0.28793384521564 0.75000000000000 0.45752225445669 63.546 > 1 6 Cu 0.78793384521564 0.75000000000000 0.45752225445669 63.546 > 1 7 Cu 0.21206615478436 0.25000000000000 0.54247774554331 63.546 > 7 8 Cu 0.71206615478436 0.25000000000000 0.54247774554331 63.546 > 7 9 Cu 0.21206615478436 0.58333333333333 0.54247774554331 63.546 > 7 10 Cu 0.71206615478436 0.58333333333333 0.54247774554331 63.546 > 7 11 Cu 0.21206615478436 0.91666666666667 0.54247774554331 63.546 > 7 12 Cu 0.71206615478436 0.91666666666667 0.54247774554331 63.546 > 7 13 Cu 0.46206615478436 0.25000000000000 0.95752225445669 63.546 > 13 14 Cu 0.96206615478436 0.25000000000000 0.95752225445669 63.546 > 13 15 Cu 0.46206615478436 0.58333333333333 0.95752225445669 63.546 > 13 16 Cu 0.96206615478436 0.58333333333333 0.95752225445669 63.546 > 13 17 Cu 0.46206615478436 0.91666666666667 0.95752225445669 63.546 > 13 18 Cu 0.96206615478436 0.91666666666667 0.95752225445669 63.546 > 13 19 Cu 0.03793384521564 0.08333333333333 0.04247774554331 63.546 > 19 20 Cu 0.53793384521564 0.08333333333333 0.04247774554331 63.546 > 19 21 Cu 0.03793384521564 0.41666666666667 0.04247774554331 63.546 > 19 22 Cu 0.53793384521564 0.41666666666667 0.04247774554331 63.546 > 19 23 Cu 0.03793384521564 0.75000000000000 0.04247774554331 63.546 > 19 24 Cu 0.53793384521564 0.75000000000000 0.04247774554331 63.546 > 19 25 Cu 0.22317791634004 0.25000000000000 0.11465746044766 63.546 > 25 26 Cu 0.72317791634004 0.25000000000000 0.11465746044766 63.546 > 25 27 Cu 0.22317791634004 0.58333333333333 0.11465746044766 63.546 > 25 28 Cu 0.72317791634004 0.58333333333333 0.11465746044766 63.546 > 25 29 Cu 0.22317791634004 0.91666666666667 0.11465746044766 63.546 > 25 30 Cu 0.72317791634004 0.91666666666667 0.11465746044766 63.546 > 25 31 Cu 0.27682208365996 0.08333333333333 0.88534253955234 63.546 > 31 32 Cu 0.77682208365996 0.08333333333333 0.88534253955234 63.546 > 31 33 Cu 0.27682208365996 0.41666666666667 0.88534253955234 63.546 > 31 34 Cu 0.77682208365996 0.41666666666667 0.88534253955234 63.546 > 31 35 Cu 0.27682208365996 0.75000000000000 0.88534253955234 63.546 > 31 36 Cu 0.77682208365996 0.75000000000000 0.88534253955234 63.546 > 31 37 Cu 0.47317791634004 0.25000000000000 0.38534253955234 63.546 > 37 38 Cu 0.97317791634004 0.25000000000000 0.38534253955234 63.546 > 37 39 Cu 0.47317791634004 0.58333333333333 0.38534253955234 63.546 > 37 40 Cu 0.97317791634004 0.58333333333333 0.38534253955234 63.546 > 37 41 Cu 0.47317791634004 0.91666666666667 0.38534253955234 63.546 > 37 42 Cu 0.97317791634004 0.91666666666667 0.38534253955234 63.546 > 37 43 Cu 0.02682208365996 0.08333333333333 0.61465746044766 63.546 > 43 44 Cu 0.52682208365996 0.08333333333333 0.61465746044766 63.546 > 43 45 Cu 0.02682208365996 0.41666666666667 0.61465746044766 63.546 > 43 46 Cu 0.52682208365996 0.41666666666667 0.61465746044766 63.546 > 43 47 Cu 0.02682208365996 0.75000000000000 0.61465746044766 63.546 > 43 48 Cu 0.52682208365996 0.75000000000000 0.61465746044766 63.546 > 43 49 Te 0.17073317259883 0.08333333333333 0.03831495223631 127.600 > 49 50 Te 0.67073317259883 0.08333333333333 0.03831495223631 127.600 > 49 51 Te 0.17073317259883 0.41666666666667 0.03831495223631 127.600 > 49 52 Te 0.67073317259883 0.41666666666667 0.03831495223631 127.600 > 49 53 Te 0.17073317259883 0.75000000000000 0.03831495223631 127.600 > 49 54 Te 0.67073317259883 0.75000000000000 0.03831495223631 127.600 > 49 55 Te 0.32926682740117 0.25000000000000 0.96168504776369 127.600 > 55 56 Te 0.82926682740117 0.25000000000000 0.96168504776369 127.600 > 55 57 Te 0.32926682740117 0.58333333333333 0.96168504776369 127.600 > 55 58 Te 0.82926682740117 0.58333333333333 0.96168504776369 127.600 > 55 59 Te 0.32926682740117 0.91666666666667 0.96168504776369 127.600 > 55 60 Te 0.82926682740117 0.91666666666667 0.96168504776369 127.600 > 55 61 Te 0.07926682740117 0.25000000000000 0.53831495223631 127.600 > 61 62 Te 0.57926682740117 0.25000000000000 0.53831495223631 127.600 > 61 63 Te 0.07926682740117 0.58333333333333 0.53831495223631 127.600 > 61 64 Te 0.57926682740117 0.58333333333333 0.53831495223631 127.600 > 61 65 Te 0.07926682740117 0.91666666666667 0.53831495223631 127.600 > 61 66 Te 0.57926682740117 0.91666666666667 0.53831495223631 127.600 > 61 67 Te 0.42073317259883 0.08333333333333 0.46168504776369 127.600 > 67 68 Te 0.92073317259883 0.08333333333333 0.46168504776369 127.600 > 67 69 Te 0.42073317259883 0.41666666666667 0.46168504776369 127.600 > 67 70 Te 0.92073317259883 0.41666666666667 0.46168504776369 127.600 > 67 71 Te 0.42073317259883 0.75000000000000 0.46168504776369 127.600 > 67 72 Te 0.92073317259883 0.75000000000000 0.46168504776369 127.600 > 67 73 Te 0.01409209266030 0.25000000000000 0.16886966655180 127.600 > 73 74 Te 0.51409209266030 0.25000000000000 0.16886966655180 127.600 > 73 75 Te 0.01409209266030 0.58333333333333 0.16886966655180 127.600 > 73 76 Te 0.51409209266030 0.58333333333333 0.16886966655180 127.600 > 73 77 Te 0.01409209266030 0.91666666666667 0.16886966655180 127.600 > 73 78 Te 0.51409209266030 0.91666666666667 0.16886966655180 127.600 > 73 79 Te 0.48590790733970 0.08333333333333 0.83113033344820 127.600 > 79 80 Te 0.98590790733970 0.08333333333333 0.83113033344820 127.600 > 79 81 Te 0.48590790733970 0.41666666666667 0.83113033344820 127.600 > 79 82 Te 0.98590790733970 0.41666666666667 0.83113033344820 127.600 > 79 83 Te 0.48590790733970 0.75000000000000 0.83113033344820 127.600 > 79 84 Te 0.98590790733970 0.75000000000000 0.83113033344820 127.600 > 79 85 Te 0.26409209266030 0.25000000000000 0.33113033344820 127.600 > 85 86 Te 0.76409209266030 0.25000000000000 0.33113033344820 127.600 > 85 87 Te 0.26409209266030 0.58333333333333 0.33113033344820 127.600 > 85 88 Te 0.76409209266030 0.58333333333333 0.33113033344820 127.600 > 85 89 Te 0.26409209266030 0.91666666666667 0.33113033344820 127.600 > 85 90 Te 0.76409209266030 0.91666666666667 0.33113033344820 127.600 > 85 91 Te 0.23590790733970 0.08333333333333 0.66886966655180 127.600 > 91 92 Te 0.73590790733970 0.08333333333333 0.66886966655180 127.600 > 91 93 Te 0.23590790733970 0.41666666666667 0.66886966655180 127.600 > 91 94 Te 0.73590790733970 0.41666666666667 0.66886966655180 127.600 > 91 95 Te 0.23590790733970 0.75000000000000 0.66886966655180 127.600 > 91 96 Te 0.73590790733970 0.75000000000000 0.66886966655180 127.600 > 91 97 Ba 0.12762699800909 0.25000000000000 0.82339771002318 137.327 > 97 98 Ba 0.62762699800909 0.25000000000000 0.82339771002318 137.327 > 97 99 Ba 0.12762699800909 0.58333333333333 0.82339771002318 137.327 > 97 100 Ba 0.62762699800909 0.58333333333333 0.82339771002318 137.327 > 97 101 Ba 0.12762699800909 0.91666666666667 0.82339771002318 137.327 > 97 102 Ba 0.62762699800909 0.91666666666667 0.82339771002318 137.327 > 97 103 Ba 0.37237300199091 0.08333333333333 0.17660228997682 137.327 > 103 104 Ba 0.87237300199091 0.08333333333333 0.17660228997682 137.327 > 103 105 Ba 0.37237300199091 0.41666666666667 0.17660228997682 137.327 > 103 106 Ba 0.87237300199091 0.41666666666667 0.17660228997682 137.327 > 103 107 Ba 0.37237300199091 0.75000000000000 0.17660228997682 137.327 > 103 108 Ba 0.87237300199091 0.75000000000000 0.17660228997682 137.327 > 103 109 Ba 0.37762699800909 0.25000000000000 0.67660228997682 137.327 > 109 110 Ba 0.87762699800909 0.25000000000000 0.67660228997682 137.327 > 109 111 Ba 0.37762699800909 0.58333333333333 0.67660228997682 137.327 > 109 112 Ba 0.87762699800909 0.58333333333333 0.67660228997682 137.327 > 109 113 Ba 0.37762699800909 0.91666666666667 0.67660228997682 137.327 > 109 114 Ba 0.87762699800909 0.91666666666667 0.67660228997682 137.327 > 109 115 Ba 0.12237300199091 0.08333333333333 0.32339771002319 137.327 > 115 116 Ba 0.62237300199091 0.08333333333333 0.32339771002319 137.327 > 115 117 Ba 0.12237300199091 0.41666666666667 0.32339771002319 137.327 > 115 118 Ba 0.62237300199091 0.41666666666667 0.32339771002319 137.327 > 115 119 Ba 0.12237300199091 0.75000000000000 0.32339771002319 137.327 > 115 120 Ba 0.62237300199091 0.75000000000000 0.32339771002319 137.327 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.5547107 0.0000000 0.0000000 0.0000000 17.4082597 0.0000000 0.0000000 0.0000000 15.5187443 -------------------------- Born effective charges -------------------------- 1 Cu 0.8475533 0.0000000 -0.1676198 0.0000000 1.5108706 0.0000000 -0.1936904 0.0000000 0.7255348 2 Cu 0.8475533 0.0000000 -0.1676198 0.0000000 1.5108706 0.0000000 -0.1936904 0.0000000 0.7255348 3 Cu 0.8475533 0.0000000 0.1676198 0.0000000 1.5108706 0.0000000 0.1936904 0.0000000 0.7255348 4 Cu 0.8475533 0.0000000 0.1676198 0.0000000 1.5108706 0.0000000 0.1936904 0.0000000 0.7255348 5 Cu 0.6025430 0.0000000 -0.0471177 0.0000000 0.9403749 0.0000000 -0.1481078 0.0000000 1.2428175 6 Cu 0.6025430 0.0000000 -0.0471177 0.0000000 0.9403749 0.0000000 -0.1481078 0.0000000 1.2428175 7 Cu 0.6025430 0.0000000 0.0471177 0.0000000 0.9403749 0.0000000 0.1481078 0.0000000 1.2428175 8 Cu 0.6025430 0.0000000 0.0471177 0.0000000 0.9403749 0.0000000 0.1481078 0.0000000 1.2428175 9 Te -2.3773638 0.0000000 0.0342322 0.0000000 -1.9599307 0.0000000 0.2725068 0.0000000 -2.8928925 10 Te -2.3773638 0.0000000 0.0342322 0.0000000 -1.9599307 0.0000000 0.2725068 0.0000000 -2.8928925 11 Te -2.3773638 0.0000000 -0.0342322 0.0000000 -1.9599307 0.0000000 -0.2725068 0.0000000 -2.8928925 12 Te -2.3773638 0.0000000 -0.0342322 0.0000000 -1.9599307 0.0000000 -0.2725068 0.0000000 -2.8928925 13 Te -2.0297672 0.0000000 -0.1632440 0.0000000 -3.6050812 0.0000000 -0.4577980 0.0000000 -2.6824812 14 Te -2.0297672 0.0000000 -0.1632440 0.0000000 -3.6050812 0.0000000 -0.4577980 0.0000000 -2.6824812 15 Te -2.0297672 0.0000000 0.1632440 0.0000000 -3.6050812 0.0000000 0.4577980 0.0000000 -2.6824812 16 Te -2.0297672 0.0000000 0.1632440 0.0000000 -3.6050812 0.0000000 0.4577980 0.0000000 -2.6824812 17 Ba 2.9570347 0.0000000 0.3954826 0.0000000 3.1137664 0.0000000 -0.4463186 0.0000000 3.6070213 18 Ba 2.9570347 0.0000000 0.3954826 0.0000000 3.1137664 0.0000000 -0.4463186 0.0000000 3.6070213 19 Ba 2.9570347 0.0000000 -0.3954826 0.0000000 3.1137664 0.0000000 0.4463186 0.0000000 3.6070213 20 Ba 2.9570347 0.0000000 -0.3954826 0.0000000 3.1137664 0.0000000 0.4463186 0.0000000 3.6070213 ---------------------------------------------------------------------------- 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 08:38:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:38:03]------------------------- Compiled with OpenMP support (max 48 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 9.915231189999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.391818790000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337477079999999 Atomic positions (fractional): 1 Cu 0.57586769043128 0.25000000000000 0.45752225445669 63.546 2 Cu 0.42413230956872 0.75000000000000 0.54247774554331 63.546 3 Cu 0.92413230956872 0.75000000000000 0.95752225445669 63.546 4 Cu 0.07586769043128 0.25000000000000 0.04247774554331 63.546 5 Cu 0.44635583268007 0.75000000000000 0.11465746044766 63.546 6 Cu 0.55364416731993 0.25000000000000 0.88534253955234 63.546 7 Cu 0.94635583268007 0.75000000000000 0.38534253955234 63.546 8 Cu 0.05364416731993 0.25000000000000 0.61465746044766 63.546 9 Te 0.34146634519766 0.25000000000000 0.03831495223631 127.600 10 Te 0.65853365480233 0.75000000000000 0.96168504776369 127.600 11 Te 0.15853365480234 0.75000000000000 0.53831495223631 127.600 12 Te 0.84146634519767 0.25000000000000 0.46168504776369 127.600 13 Te 0.02818418532061 0.75000000000000 0.16886966655180 127.600 14 Te 0.97181581467939 0.25000000000000 0.83113033344820 127.600 15 Te 0.52818418532061 0.75000000000000 0.33113033344820 127.600 16 Te 0.47181581467939 0.25000000000000 0.66886966655180 127.600 17 Ba 0.25525399601818 0.75000000000000 0.82339771002318 137.327 18 Ba 0.74474600398182 0.25000000000000 0.17660228997682 137.327 19 Ba 0.75525399601818 0.75000000000000 0.67660228997682 137.327 20 Ba 0.24474600398182 0.25000000000000 0.32339771002319 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.830462379999997 0.000000000000000 0.000000000000000 b 0.000000000000000 13.175456370000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.337477079999999 Atomic positions (fractional): 1 Cu 0.28793384521564 0.08333333333333 0.45752225445669 63.546 > 1 2 Cu 0.78793384521564 0.08333333333333 0.45752225445669 63.546 > 1 3 Cu 0.28793384521564 0.41666666666667 0.45752225445669 63.546 > 1 4 Cu 0.78793384521564 0.41666666666667 0.45752225445669 63.546 > 1 5 Cu 0.28793384521564 0.75000000000000 0.45752225445669 63.546 > 1 6 Cu 0.78793384521564 0.75000000000000 0.45752225445669 63.546 > 1 7 Cu 0.21206615478436 0.25000000000000 0.54247774554331 63.546 > 7 8 Cu 0.71206615478436 0.25000000000000 0.54247774554331 63.546 > 7 9 Cu 0.21206615478436 0.58333333333333 0.54247774554331 63.546 > 7 10 Cu 0.71206615478436 0.58333333333333 0.54247774554331 63.546 > 7 11 Cu 0.21206615478436 0.91666666666667 0.54247774554331 63.546 > 7 12 Cu 0.71206615478436 0.91666666666667 0.54247774554331 63.546 > 7 13 Cu 0.46206615478436 0.25000000000000 0.95752225445669 63.546 > 13 14 Cu 0.96206615478436 0.25000000000000 0.95752225445669 63.546 > 13 15 Cu 0.46206615478436 0.58333333333333 0.95752225445669 63.546 > 13 16 Cu 0.96206615478436 0.58333333333333 0.95752225445669 63.546 > 13 17 Cu 0.46206615478436 0.91666666666667 0.95752225445669 63.546 > 13 18 Cu 0.96206615478436 0.91666666666667 0.95752225445669 63.546 > 13 19 Cu 0.03793384521564 0.08333333333333 0.04247774554331 63.546 > 19 20 Cu 0.53793384521564 0.08333333333333 0.04247774554331 63.546 > 19 21 Cu 0.03793384521564 0.41666666666667 0.04247774554331 63.546 > 19 22 Cu 0.53793384521564 0.41666666666667 0.04247774554331 63.546 > 19 23 Cu 0.03793384521564 0.75000000000000 0.04247774554331 63.546 > 19 24 Cu 0.53793384521564 0.75000000000000 0.04247774554331 63.546 > 19 25 Cu 0.22317791634004 0.25000000000000 0.11465746044766 63.546 > 25 26 Cu 0.72317791634004 0.25000000000000 0.11465746044766 63.546 > 25 27 Cu 0.22317791634004 0.58333333333333 0.11465746044766 63.546 > 25 28 Cu 0.72317791634004 0.58333333333333 0.11465746044766 63.546 > 25 29 Cu 0.22317791634004 0.91666666666667 0.11465746044766 63.546 > 25 30 Cu 0.72317791634004 0.91666666666667 0.11465746044766 63.546 > 25 31 Cu 0.27682208365996 0.08333333333333 0.88534253955234 63.546 > 31 32 Cu 0.77682208365996 0.08333333333333 0.88534253955234 63.546 > 31 33 Cu 0.27682208365996 0.41666666666667 0.88534253955234 63.546 > 31 34 Cu 0.77682208365996 0.41666666666667 0.88534253955234 63.546 > 31 35 Cu 0.27682208365996 0.75000000000000 0.88534253955234 63.546 > 31 36 Cu 0.77682208365996 0.75000000000000 0.88534253955234 63.546 > 31 37 Cu 0.47317791634004 0.25000000000000 0.38534253955234 63.546 > 37 38 Cu 0.97317791634004 0.25000000000000 0.38534253955234 63.546 > 37 39 Cu 0.47317791634004 0.58333333333333 0.38534253955234 63.546 > 37 40 Cu 0.97317791634004 0.58333333333333 0.38534253955234 63.546 > 37 41 Cu 0.47317791634004 0.91666666666667 0.38534253955234 63.546 > 37 42 Cu 0.97317791634004 0.91666666666667 0.38534253955234 63.546 > 37 43 Cu 0.02682208365996 0.08333333333333 0.61465746044766 63.546 > 43 44 Cu 0.52682208365996 0.08333333333333 0.61465746044766 63.546 > 43 45 Cu 0.02682208365996 0.41666666666667 0.61465746044766 63.546 > 43 46 Cu 0.52682208365996 0.41666666666667 0.61465746044766 63.546 > 43 47 Cu 0.02682208365996 0.75000000000000 0.61465746044766 63.546 > 43 48 Cu 0.52682208365996 0.75000000000000 0.61465746044766 63.546 > 43 49 Te 0.17073317259883 0.08333333333333 0.03831495223631 127.600 > 49 50 Te 0.67073317259883 0.08333333333333 0.03831495223631 127.600 > 49 51 Te 0.17073317259883 0.41666666666667 0.03831495223631 127.600 > 49 52 Te 0.67073317259883 0.41666666666667 0.03831495223631 127.600 > 49 53 Te 0.17073317259883 0.75000000000000 0.03831495223631 127.600 > 49 54 Te 0.67073317259883 0.75000000000000 0.03831495223631 127.600 > 49 55 Te 0.32926682740117 0.25000000000000 0.96168504776369 127.600 > 55 56 Te 0.82926682740117 0.25000000000000 0.96168504776369 127.600 > 55 57 Te 0.32926682740117 0.58333333333333 0.96168504776369 127.600 > 55 58 Te 0.82926682740117 0.58333333333333 0.96168504776369 127.600 > 55 59 Te 0.32926682740117 0.91666666666667 0.96168504776369 127.600 > 55 60 Te 0.82926682740117 0.91666666666667 0.96168504776369 127.600 > 55 61 Te 0.07926682740117 0.25000000000000 0.53831495223631 127.600 > 61 62 Te 0.57926682740117 0.25000000000000 0.53831495223631 127.600 > 61 63 Te 0.07926682740117 0.58333333333333 0.53831495223631 127.600 > 61 64 Te 0.57926682740117 0.58333333333333 0.53831495223631 127.600 > 61 65 Te 0.07926682740117 0.91666666666667 0.53831495223631 127.600 > 61 66 Te 0.57926682740117 0.91666666666667 0.53831495223631 127.600 > 61 67 Te 0.42073317259883 0.08333333333333 0.46168504776369 127.600 > 67 68 Te 0.92073317259883 0.08333333333333 0.46168504776369 127.600 > 67 69 Te 0.42073317259883 0.41666666666667 0.46168504776369 127.600 > 67 70 Te 0.92073317259883 0.41666666666667 0.46168504776369 127.600 > 67 71 Te 0.42073317259883 0.75000000000000 0.46168504776369 127.600 > 67 72 Te 0.92073317259883 0.75000000000000 0.46168504776369 127.600 > 67 73 Te 0.01409209266030 0.25000000000000 0.16886966655180 127.600 > 73 74 Te 0.51409209266030 0.25000000000000 0.16886966655180 127.600 > 73 75 Te 0.01409209266030 0.58333333333333 0.16886966655180 127.600 > 73 76 Te 0.51409209266030 0.58333333333333 0.16886966655180 127.600 > 73 77 Te 0.01409209266030 0.91666666666667 0.16886966655180 127.600 > 73 78 Te 0.51409209266030 0.91666666666667 0.16886966655180 127.600 > 73 79 Te 0.48590790733970 0.08333333333333 0.83113033344820 127.600 > 79 80 Te 0.98590790733970 0.08333333333333 0.83113033344820 127.600 > 79 81 Te 0.48590790733970 0.41666666666667 0.83113033344820 127.600 > 79 82 Te 0.98590790733970 0.41666666666667 0.83113033344820 127.600 > 79 83 Te 0.48590790733970 0.75000000000000 0.83113033344820 127.600 > 79 84 Te 0.98590790733970 0.75000000000000 0.83113033344820 127.600 > 79 85 Te 0.26409209266030 0.25000000000000 0.33113033344820 127.600 > 85 86 Te 0.76409209266030 0.25000000000000 0.33113033344820 127.600 > 85 87 Te 0.26409209266030 0.58333333333333 0.33113033344820 127.600 > 85 88 Te 0.76409209266030 0.58333333333333 0.33113033344820 127.600 > 85 89 Te 0.26409209266030 0.91666666666667 0.33113033344820 127.600 > 85 90 Te 0.76409209266030 0.91666666666667 0.33113033344820 127.600 > 85 91 Te 0.23590790733970 0.08333333333333 0.66886966655180 127.600 > 91 92 Te 0.73590790733970 0.08333333333333 0.66886966655180 127.600 > 91 93 Te 0.23590790733970 0.41666666666667 0.66886966655180 127.600 > 91 94 Te 0.73590790733970 0.41666666666667 0.66886966655180 127.600 > 91 95 Te 0.23590790733970 0.75000000000000 0.66886966655180 127.600 > 91 96 Te 0.73590790733970 0.75000000000000 0.66886966655180 127.600 > 91 97 Ba 0.12762699800909 0.25000000000000 0.82339771002318 137.327 > 97 98 Ba 0.62762699800909 0.25000000000000 0.82339771002318 137.327 > 97 99 Ba 0.12762699800909 0.58333333333333 0.82339771002318 137.327 > 97 100 Ba 0.62762699800909 0.58333333333333 0.82339771002318 137.327 > 97 101 Ba 0.12762699800909 0.91666666666667 0.82339771002318 137.327 > 97 102 Ba 0.62762699800909 0.91666666666667 0.82339771002318 137.327 > 97 103 Ba 0.37237300199091 0.08333333333333 0.17660228997682 137.327 > 103 104 Ba 0.87237300199091 0.08333333333333 0.17660228997682 137.327 > 103 105 Ba 0.37237300199091 0.41666666666667 0.17660228997682 137.327 > 103 106 Ba 0.87237300199091 0.41666666666667 0.17660228997682 137.327 > 103 107 Ba 0.37237300199091 0.75000000000000 0.17660228997682 137.327 > 103 108 Ba 0.87237300199091 0.75000000000000 0.17660228997682 137.327 > 103 109 Ba 0.37762699800909 0.25000000000000 0.67660228997682 137.327 > 109 110 Ba 0.87762699800909 0.25000000000000 0.67660228997682 137.327 > 109 111 Ba 0.37762699800909 0.58333333333333 0.67660228997682 137.327 > 109 112 Ba 0.87762699800909 0.58333333333333 0.67660228997682 137.327 > 109 113 Ba 0.37762699800909 0.91666666666667 0.67660228997682 137.327 > 109 114 Ba 0.87762699800909 0.91666666666667 0.67660228997682 137.327 > 109 115 Ba 0.12237300199091 0.08333333333333 0.32339771002319 137.327 > 115 116 Ba 0.62237300199091 0.08333333333333 0.32339771002319 137.327 > 115 117 Ba 0.12237300199091 0.41666666666667 0.32339771002319 137.327 > 115 118 Ba 0.62237300199091 0.41666666666667 0.32339771002319 137.327 > 115 119 Ba 0.12237300199091 0.75000000000000 0.32339771002319 137.327 > 115 120 Ba 0.62237300199091 0.75000000000000 0.32339771002319 137.327 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.5547107 0.0000000 0.0000000 0.0000000 17.4082597 0.0000000 0.0000000 0.0000000 15.5187443 -------------------------- Born effective charges -------------------------- 1 Cu 0.8475533 0.0000000 -0.1676198 0.0000000 1.5108706 0.0000000 -0.1936904 0.0000000 0.7255348 2 Cu 0.8475533 0.0000000 -0.1676198 0.0000000 1.5108706 0.0000000 -0.1936904 0.0000000 0.7255348 3 Cu 0.8475533 0.0000000 0.1676198 0.0000000 1.5108706 0.0000000 0.1936904 0.0000000 0.7255348 4 Cu 0.8475533 0.0000000 0.1676198 0.0000000 1.5108706 0.0000000 0.1936904 0.0000000 0.7255348 5 Cu 0.6025430 0.0000000 -0.0471177 0.0000000 0.9403749 0.0000000 -0.1481078 0.0000000 1.2428175 6 Cu 0.6025430 0.0000000 -0.0471177 0.0000000 0.9403749 0.0000000 -0.1481078 0.0000000 1.2428175 7 Cu 0.6025430 0.0000000 0.0471177 0.0000000 0.9403749 0.0000000 0.1481078 0.0000000 1.2428175 8 Cu 0.6025430 0.0000000 0.0471177 0.0000000 0.9403749 0.0000000 0.1481078 0.0000000 1.2428175 9 Te -2.3773638 0.0000000 0.0342322 0.0000000 -1.9599307 0.0000000 0.2725068 0.0000000 -2.8928925 10 Te -2.3773638 0.0000000 0.0342322 0.0000000 -1.9599307 0.0000000 0.2725068 0.0000000 -2.8928925 11 Te -2.3773638 0.0000000 -0.0342322 0.0000000 -1.9599307 0.0000000 -0.2725068 0.0000000 -2.8928925 12 Te -2.3773638 0.0000000 -0.0342322 0.0000000 -1.9599307 0.0000000 -0.2725068 0.0000000 -2.8928925 13 Te -2.0297672 0.0000000 -0.1632440 0.0000000 -3.6050812 0.0000000 -0.4577980 0.0000000 -2.6824812 14 Te -2.0297672 0.0000000 -0.1632440 0.0000000 -3.6050812 0.0000000 -0.4577980 0.0000000 -2.6824812 15 Te -2.0297672 0.0000000 0.1632440 0.0000000 -3.6050812 0.0000000 0.4577980 0.0000000 -2.6824812 16 Te -2.0297672 0.0000000 0.1632440 0.0000000 -3.6050812 0.0000000 0.4577980 0.0000000 -2.6824812 17 Ba 2.9570347 0.0000000 0.3954826 0.0000000 3.1137664 0.0000000 -0.4463186 0.0000000 3.6070213 18 Ba 2.9570347 0.0000000 0.3954826 0.0000000 3.1137664 0.0000000 -0.4463186 0.0000000 3.6070213 19 Ba 2.9570347 0.0000000 -0.3954826 0.0000000 3.1137664 0.0000000 0.4463186 0.0000000 3.6070213 20 Ba 2.9570347 0.0000000 -0.3954826 0.0000000 3.1137664 0.0000000 0.4463186 0.0000000 3.6070213 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 11 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 293, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.724 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 3.726 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.935 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 5.044 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.164 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 17.046 0.000 0.000) 17.046 0.397 ( 18.652 0.000 0.000) 18.652 0.657 ( 31.710 0.000 0.000) 31.710 0.796 ( 6.715 0.000 0.000) 6.715 1.099 ( -4.783 0.000 0.000) 4.783 1.253 ( -6.324 0.000 0.000) 6.324 1.321 ( -2.165 0.000 0.000) 2.165 1.349 ( -2.547 0.000 0.000) 2.547 1.355 ( -1.483 0.000 0.000) 1.483 1.386 ( -5.872 0.000 0.000) 5.872 1.409 ( -0.740 0.000 0.000) 0.740 1.635 ( -7.556 0.000 0.000) 7.556 1.656 ( -0.447 0.000 0.000) 0.447 1.734 ( -1.373 0.000 0.000) 1.373 1.860 ( -6.674 0.000 0.000) 6.674 1.874 ( 7.850 0.000 0.000) 7.850 1.947 ( -3.155 0.000 0.000) 3.155 1.951 ( 7.285 0.000 0.000) 7.285 2.100 ( 1.474 0.000 0.000) 1.474 2.460 ( 0.863 0.000 0.000) 0.863 2.461 ( -3.859 0.000 0.000) 3.859 2.482 ( 1.239 0.000 0.000) 1.239 2.507 ( -5.228 0.000 0.000) 5.228 2.517 ( 1.069 0.000 0.000) 1.069 2.556 ( 0.234 0.000 0.000) 0.234 2.606 ( -1.300 0.000 0.000) 1.300 2.633 ( -0.815 0.000 0.000) 0.815 2.698 ( -1.675 0.000 0.000) 1.675 2.862 ( -1.806 0.000 0.000) 1.806 2.889 ( 0.659 0.000 0.000) 0.659 2.935 ( 7.959 0.000 0.000) 7.959 3.062 ( -2.455 0.000 0.000) 2.455 3.070 ( 0.842 0.000 0.000) 0.842 3.186 ( 3.970 0.000 0.000) 3.970 3.377 ( -0.933 0.000 0.000) 0.933 3.438 ( -3.707 0.000 0.000) 3.707 3.601 ( 3.127 0.000 0.000) 3.127 3.729 ( 0.280 0.000 0.000) 0.280 3.753 ( -0.253 0.000 0.000) 0.253 3.800 ( -3.134 0.000 0.000) 3.134 3.887 ( -3.149 0.000 0.000) 3.149 3.929 ( -5.598 0.000 0.000) 5.598 4.074 ( 3.634 0.000 0.000) 3.634 4.146 ( 6.693 0.000 0.000) 6.693 4.179 ( 0.568 0.000 0.000) 0.568 4.238 ( 0.234 0.000 0.000) 0.234 4.254 ( -0.133 0.000 0.000) 0.133 4.423 ( 0.575 0.000 0.000) 0.575 4.601 ( 0.330 0.000 0.000) 0.330 4.613 ( 0.089 0.000 0.000) 0.089 4.762 ( 1.700 0.000 0.000) 1.700 5.004 ( -3.594 0.000 0.000) 3.594 5.141 ( 0.149 0.000 0.000) 0.149 5.160 ( -0.020 0.000 0.000) 0.020 5.163 ( -0.103 0.000 0.000) 0.103 5.164 ( 0.238 0.000 0.000) 0.238 5.285 ( 0.309 0.000 0.000) 0.309 5.292 ( 0.013 0.000 0.000) 0.013 5.293 ( -0.009 0.000 0.000) 0.009 5.340 ( -1.159 0.000 0.000) 1.159 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 14.830 0.000 0.000) 14.830 0.731 ( 14.047 0.000 0.000) 14.047 0.961 ( -8.956 0.000 0.000) 8.956 0.970 ( -13.878 0.000 0.000) 13.878 0.975 ( 10.447 0.000 0.000) 10.447 1.186 ( -9.555 0.000 0.000) 9.555 1.277 ( 26.781 0.000 0.000) 26.781 1.326 ( 1.067 0.000 0.000) 1.067 1.365 ( 1.137 0.000 0.000) 1.137 1.389 ( -1.143 0.000 0.000) 1.143 1.404 ( -2.065 0.000 0.000) 2.065 1.543 ( 3.811 0.000 0.000) 3.811 1.663 ( 1.228 0.000 0.000) 1.228 1.698 ( -1.990 0.000 0.000) 1.990 1.700 ( -8.834 0.000 0.000) 8.834 1.758 ( -17.499 0.000 0.000) 17.499 1.986 ( 4.105 0.000 0.000) 4.105 2.061 ( -3.661 0.000 0.000) 3.661 2.111 ( 7.644 0.000 0.000) 7.644 2.263 ( -8.512 0.000 0.000) 8.512 2.481 ( 1.076 0.000 0.000) 1.076 2.496 ( -0.130 0.000 0.000) 0.130 2.532 ( 1.749 0.000 0.000) 1.749 2.538 ( 0.760 0.000 0.000) 0.760 2.574 ( 1.547 0.000 0.000) 1.547 2.608 ( -1.597 0.000 0.000) 1.597 2.624 ( 1.861 0.000 0.000) 1.861 2.661 ( -1.766 0.000 0.000) 1.766 2.850 ( 0.834 0.000 0.000) 0.834 2.886 ( -1.586 0.000 0.000) 1.586 3.025 ( -0.158 0.000 0.000) 0.158 3.052 ( -1.894 0.000 0.000) 1.894 3.127 ( 10.318 0.000 0.000) 10.318 3.277 ( 4.337 0.000 0.000) 4.337 3.318 ( -7.607 0.000 0.000) 7.607 3.348 ( -2.880 0.000 0.000) 2.880 3.669 ( 3.451 0.000 0.000) 3.451 3.736 ( -3.198 0.000 0.000) 3.198 3.737 ( 0.443 0.000 0.000) 0.443 3.746 ( -0.426 0.000 0.000) 0.426 3.834 ( -1.688 0.000 0.000) 1.688 3.838 ( -2.517 0.000 0.000) 2.517 4.137 ( 2.556 0.000 0.000) 2.556 4.174 ( -1.078 0.000 0.000) 1.078 4.244 ( 0.324 0.000 0.000) 0.324 4.250 ( -0.262 0.000 0.000) 0.262 4.292 ( 6.839 0.000 0.000) 6.839 4.398 ( -3.353 0.000 0.000) 3.353 4.609 ( 0.392 0.000 0.000) 0.392 4.614 ( -0.043 0.000 0.000) 0.043 4.821 ( 4.086 0.000 0.000) 4.086 4.915 ( -4.871 0.000 0.000) 4.871 5.148 ( 0.575 0.000 0.000) 0.575 5.160 ( 0.022 0.000 0.000) 0.022 5.161 ( -0.098 0.000 0.000) 0.098 5.161 ( -0.524 0.000 0.000) 0.524 5.292 ( 0.015 0.000 0.000) 0.015 5.292 ( -0.012 0.000 0.000) 0.012 5.295 ( 0.693 0.000 0.000) 0.693 5.314 ( -1.206 0.000 0.000) 1.206 ======================= Grid point 5 (4/54) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 19.106 0.000) 19.106 0.426 ( 0.000 20.783 0.000) 20.783 0.718 ( 0.000 32.578 0.000) 32.578 1.014 ( 0.000 22.293 0.000) 22.293 1.243 ( 0.000 7.600 0.000) 7.600 1.264 ( 0.000 3.376 0.000) 3.376 1.392 ( 0.000 5.139 0.000) 5.139 1.401 ( 0.000 1.844 0.000) 1.844 1.513 ( 0.000 -0.032 0.000) 0.032 1.546 ( 0.000 10.353 0.000) 10.353 1.589 ( 0.000 10.130 0.000) 10.130 1.675 ( 0.000 3.983 0.000) 3.983 1.683 ( 0.000 1.984 0.000) 1.984 1.709 ( 0.000 -1.259 0.000) 1.259 1.841 ( 0.000 1.674 0.000) 1.674 1.909 ( 0.000 8.458 0.000) 8.458 1.969 ( 0.000 1.875 0.000) 1.875 1.985 ( 0.000 1.932 0.000) 1.932 2.077 ( 0.000 2.770 0.000) 2.770 2.434 ( 0.000 -3.390 0.000) 3.390 2.438 ( 0.000 -2.105 0.000) 2.105 2.467 ( 0.000 0.998 0.000) 0.998 2.522 ( 0.000 1.708 0.000) 1.708 2.540 ( 0.000 -1.016 0.000) 1.016 2.607 ( 0.000 4.689 0.000) 4.689 2.697 ( 0.000 -1.874 0.000) 1.874 2.714 ( 0.000 0.343 0.000) 0.343 2.743 ( 0.000 3.725 0.000) 3.725 2.829 ( 0.000 4.820 0.000) 4.820 2.869 ( 0.000 3.315 0.000) 3.315 2.908 ( 0.000 1.034 0.000) 1.034 2.941 ( 0.000 -0.100 0.000) 0.100 3.012 ( 0.000 -1.757 0.000) 1.757 3.151 ( 0.000 0.770 0.000) 0.770 3.330 ( 0.000 -1.545 0.000) 1.545 3.467 ( 0.000 -1.147 0.000) 1.147 3.498 ( 0.000 0.836 0.000) 0.836 3.729 ( 0.000 0.156 0.000) 0.156 3.877 ( 0.000 3.061 0.000) 3.061 3.943 ( 0.000 0.928 0.000) 0.928 3.971 ( 0.000 -0.616 0.000) 0.616 4.005 ( 0.000 -0.895 0.000) 0.895 4.054 ( 0.000 -1.365 0.000) 1.365 4.075 ( 0.000 -4.656 0.000) 4.656 4.184 ( 0.000 0.127 0.000) 0.127 4.245 ( 0.000 0.836 0.000) 0.836 4.263 ( 0.000 0.612 0.000) 0.612 4.424 ( 0.000 1.189 0.000) 1.189 4.583 ( 0.000 -1.297 0.000) 1.297 4.609 ( 0.000 -0.161 0.000) 0.161 4.626 ( 0.000 0.021 0.000) 0.021 5.031 ( 0.000 -1.166 0.000) 1.166 5.118 ( 0.000 -1.263 0.000) 1.263 5.159 ( 0.000 0.032 0.000) 0.032 5.163 ( 0.000 0.171 0.000) 0.171 5.248 ( 0.000 -2.137 0.000) 2.137 5.302 ( 0.000 0.723 0.000) 0.723 5.312 ( 0.000 1.631 0.000) 1.631 5.319 ( 0.000 1.133 0.000) 1.133 5.338 ( 0.000 -1.332 0.000) 1.332 ======================= Grid point 6 (5/54) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 9.791 11.551 0.000) 15.142 0.525 ( 10.645 13.509 0.000) 17.199 0.961 ( 12.300 21.268 0.000) 24.569 1.110 ( 12.744 22.817 0.000) 26.135 1.196 ( -4.932 7.529 0.000) 9.000 1.276 ( -4.328 3.651 0.000) 5.662 1.308 ( -4.297 -0.718 0.000) 4.357 1.363 ( -3.404 2.606 0.000) 4.287 1.414 ( -1.827 8.205 0.000) 8.406 1.542 ( -0.718 10.384 0.000) 10.409 1.555 ( -2.249 10.945 0.000) 11.173 1.640 ( -4.654 2.453 0.000) 5.261 1.687 ( 0.393 2.953 0.000) 2.979 1.757 ( 1.138 1.545 0.000) 1.919 1.889 ( -6.267 3.064 0.000) 6.975 1.928 ( 8.100 1.757 0.000) 8.289 1.942 ( 2.808 4.303 0.000) 5.138 1.974 ( -1.632 2.394 0.000) 2.897 2.120 ( 1.497 1.874 0.000) 2.399 2.401 ( -4.993 -2.307 0.000) 5.500 2.435 ( -0.721 -4.251 0.000) 4.312 2.476 ( 0.700 0.550 0.000) 0.890 2.512 ( -0.128 1.330 0.000) 1.336 2.525 ( -0.668 1.102 0.000) 1.289 2.610 ( 0.914 3.621 0.000) 3.734 2.662 ( -1.316 -0.581 0.000) 1.438 2.680 ( -2.517 5.585 0.000) 6.126 2.756 ( 0.233 5.224 0.000) 5.230 2.849 ( 1.159 -2.101 0.000) 2.400 2.860 ( -2.423 0.369 0.000) 2.451 2.961 ( 7.254 2.483 0.000) 7.667 2.973 ( 1.887 -2.409 0.000) 3.061 3.049 ( 0.931 -1.877 0.000) 2.095 3.186 ( 3.345 0.312 0.000) 3.359 3.330 ( -0.268 -2.390 0.000) 2.405 3.415 ( -3.283 -1.156 0.000) 3.480 3.569 ( 4.521 0.227 0.000) 4.527 3.732 ( 0.469 0.089 0.000) 0.478 3.831 ( -3.483 2.571 0.000) 4.329 3.895 ( -2.976 1.084 0.000) 3.168 3.896 ( -5.115 1.165 0.000) 5.246 3.976 ( -7.829 2.300 0.000) 8.160 4.061 ( 3.443 -1.270 0.000) 3.670 4.132 ( 6.348 -1.094 0.000) 6.441 4.173 ( -0.007 -0.053 0.000) 0.053 4.250 ( 0.585 1.018 0.000) 1.174 4.261 ( -0.219 0.503 0.000) 0.549 4.425 ( -0.164 0.252 0.000) 0.301 4.585 ( 0.204 -1.391 0.000) 1.406 4.587 ( -0.252 -1.548 0.000) 1.568 4.713 ( 4.661 -1.549 0.000) 4.912 4.993 ( -3.473 -0.966 0.000) 3.605 5.123 ( 0.465 -1.297 0.000) 1.377 5.153 ( -0.335 -0.485 0.000) 0.589 5.172 ( 0.378 0.439 0.000) 0.580 5.211 ( -2.466 0.580 0.000) 2.534 5.286 ( -0.789 0.794 0.000) 1.119 5.299 ( -0.361 0.296 0.000) 0.467 5.330 ( 0.283 2.188 0.000) 2.206 5.333 ( -0.319 -0.445 0.000) 0.548 ======================= Grid point 7 (6/54) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 14.979 1.917 0.000) 15.101 0.762 ( 11.808 7.711 0.000) 14.103 1.022 ( -9.952 7.078 0.000) 12.212 1.036 ( -10.582 4.864 0.000) 11.646 1.156 ( 5.541 13.558 0.000) 14.646 1.278 ( 1.346 0.586 0.000) 1.468 1.310 ( -7.183 9.671 0.000) 12.047 1.352 ( -3.174 -1.059 0.000) 3.346 1.508 ( 20.019 17.720 0.000) 26.735 1.542 ( 0.696 12.362 0.000) 12.382 1.560 ( 0.603 12.641 0.000) 12.655 1.591 ( 3.715 5.632 0.000) 6.747 1.697 ( -0.305 3.269 0.000) 3.283 1.744 ( -1.259 3.694 0.000) 3.903 1.744 ( -7.004 4.377 0.000) 8.259 1.868 ( -11.047 9.227 0.000) 14.393 2.003 ( 3.178 1.539 0.000) 3.531 2.079 ( -4.528 2.360 0.000) 5.106 2.090 ( 7.181 -0.642 0.000) 7.210 2.228 ( -7.739 -1.973 0.000) 7.986 2.465 ( 2.090 -3.971 0.000) 4.488 2.486 ( 0.073 -1.172 0.000) 1.174 2.514 ( 0.026 0.542 0.000) 0.543 2.518 ( -0.369 1.418 0.000) 1.465 2.646 ( -0.096 0.810 0.000) 0.816 2.649 ( 0.494 2.097 0.000) 2.155 2.675 ( 2.869 6.290 0.000) 6.913 2.735 ( -2.094 7.470 0.000) 7.758 2.832 ( -0.251 -0.963 0.000) 0.995 2.848 ( -1.197 -3.290 0.000) 3.501 3.000 ( 1.380 -1.573 0.000) 2.092 3.035 ( -1.734 -1.457 0.000) 2.265 3.133 ( 9.160 0.755 0.000) 9.191 3.263 ( 3.714 -0.996 0.000) 3.846 3.293 ( -5.043 -2.042 0.000) 5.440 3.331 ( -3.899 -1.034 0.000) 4.034 3.662 ( 4.521 0.546 0.000) 4.554 3.744 ( -2.190 0.840 0.000) 2.346 3.767 ( 0.322 1.416 0.000) 1.452 3.829 ( -1.737 -0.094 0.000) 1.739 3.840 ( -4.651 4.635 0.000) 6.566 3.844 ( -1.884 1.797 0.000) 2.603 4.123 ( 2.630 -1.239 0.000) 2.907 4.163 ( -1.228 -0.930 0.000) 1.540 4.237 ( 2.011 -0.785 0.000) 2.159 4.254 ( -0.438 0.278 0.000) 0.519 4.294 ( 5.037 0.347 0.000) 5.049 4.391 ( -3.488 -0.618 0.000) 3.542 4.589 ( 0.180 -1.914 0.000) 1.922 4.589 ( 0.142 -1.652 0.000) 1.658 4.806 ( 4.795 -0.929 0.000) 4.884 4.906 ( -4.898 -0.775 0.000) 4.959 5.133 ( 0.536 -1.170 0.000) 1.287 5.144 ( -0.504 -0.936 0.000) 1.063 5.175 ( 0.054 0.688 0.000) 0.690 5.180 ( -0.641 0.986 0.000) 1.176 5.279 ( 0.041 -0.117 0.000) 0.124 5.287 ( -0.666 -0.388 0.000) 0.771 5.331 ( 0.094 1.259 0.000) 1.263 5.332 ( -0.017 2.068 0.000) 2.068 ======================= Grid point 10 (7/54) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 18.188 0.000) 18.188 0.840 ( 0.000 18.686 0.000) 18.686 1.197 ( 0.000 10.858 0.000) 10.858 1.380 ( 0.000 4.227 0.000) 4.227 1.424 ( 0.000 7.700 0.000) 7.700 1.449 ( 0.000 15.602 0.000) 15.602 1.457 ( 0.000 0.703 0.000) 0.703 1.481 ( 0.000 6.191 0.000) 6.191 1.614 ( 0.000 12.523 0.000) 12.523 1.706 ( 0.000 7.382 0.000) 7.382 1.730 ( 0.000 7.582 0.000) 7.582 1.747 ( 0.000 2.942 0.000) 2.942 1.822 ( 0.000 10.445 0.000) 10.445 1.850 ( 0.000 8.288 0.000) 8.288 1.974 ( 0.000 14.150 0.000) 14.150 2.028 ( 0.000 3.216 0.000) 3.216 2.037 ( 0.000 2.855 0.000) 2.855 2.075 ( 0.000 6.751 0.000) 6.751 2.130 ( 0.000 1.666 0.000) 1.666 2.356 ( 0.000 -3.329 0.000) 3.329 2.388 ( 0.000 -2.346 0.000) 2.346 2.463 ( 0.000 -1.762 0.000) 1.762 2.536 ( 0.000 1.212 0.000) 1.212 2.578 ( 0.000 3.585 0.000) 3.585 2.641 ( 0.000 -3.412 0.000) 3.412 2.729 ( 0.000 0.951 0.000) 0.951 2.730 ( 0.000 5.804 0.000) 5.804 2.849 ( 0.000 7.549 0.000) 7.549 2.937 ( 0.000 -0.080 0.000) 0.080 2.952 ( 0.000 6.406 0.000) 6.406 2.955 ( 0.000 -3.563 0.000) 3.563 2.958 ( 0.000 5.003 0.000) 5.003 2.979 ( 0.000 6.286 0.000) 6.286 3.202 ( 0.000 4.594 0.000) 4.594 3.288 ( 0.000 -1.777 0.000) 1.777 3.443 ( 0.000 -0.820 0.000) 0.820 3.554 ( 0.000 4.659 0.000) 4.659 3.726 ( 0.000 -0.534 0.000) 0.534 3.950 ( 0.000 3.781 0.000) 3.781 3.956 ( 0.000 -0.679 0.000) 0.679 3.961 ( 0.000 -3.386 0.000) 3.386 3.970 ( 0.000 -5.257 0.000) 5.257 3.983 ( 0.000 2.771 0.000) 2.771 4.034 ( 0.000 -0.435 0.000) 0.435 4.170 ( 0.000 -1.362 0.000) 1.362 4.265 ( 0.000 0.937 0.000) 0.937 4.273 ( 0.000 0.175 0.000) 0.175 4.439 ( 0.000 -0.037 0.000) 0.037 4.554 ( 0.000 -1.277 0.000) 1.277 4.612 ( 0.000 0.587 0.000) 0.587 4.631 ( 0.000 0.486 0.000) 0.486 5.000 ( 0.000 -1.789 0.000) 1.789 5.088 ( 0.000 -1.525 0.000) 1.525 5.157 ( 0.000 -1.090 0.000) 1.090 5.160 ( 0.000 0.037 0.000) 0.037 5.198 ( 0.000 -2.774 0.000) 2.774 5.307 ( 0.000 -1.422 0.000) 1.422 5.314 ( 0.000 0.266 0.000) 0.266 5.336 ( 0.000 0.541 0.000) 0.541 5.345 ( 0.000 1.330 0.000) 1.330 ======================= Grid point 11 (8/54) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -1.653 16.575 0.000) 16.657 0.840 ( 5.161 16.022 0.000) 16.832 1.289 ( 5.095 7.085 0.000) 8.727 1.304 ( -3.821 1.518 0.000) 4.111 1.354 ( -8.544 5.583 0.000) 10.206 1.380 ( -5.409 10.993 0.000) 12.252 1.417 ( -2.886 3.263 0.000) 4.356 1.592 ( 5.341 6.562 0.000) 8.461 1.679 ( 7.674 19.495 0.000) 20.951 1.698 ( -3.176 3.443 0.000) 4.684 1.711 ( 1.573 9.250 0.000) 9.383 1.771 ( 4.726 11.060 0.000) 12.028 1.831 ( 0.240 8.230 0.000) 8.233 1.906 ( 1.631 9.603 0.000) 9.740 1.967 ( 0.828 8.310 0.000) 8.351 1.989 ( -3.988 6.302 0.000) 7.457 2.032 ( -0.146 2.858 0.000) 2.861 2.092 ( 1.788 7.503 0.000) 7.713 2.157 ( 2.191 1.680 0.000) 2.761 2.352 ( 0.170 -3.362 0.000) 3.367 2.390 ( -1.549 0.477 0.000) 1.621 2.461 ( -0.496 -2.121 0.000) 2.179 2.552 ( 1.494 1.636 0.000) 2.215 2.570 ( -0.495 4.037 0.000) 4.067 2.633 ( -0.128 -2.541 0.000) 2.544 2.702 ( -2.516 5.501 0.000) 6.049 2.764 ( 2.166 -1.419 0.000) 2.589 2.777 ( -4.118 4.360 0.000) 5.997 2.913 ( -1.645 3.827 0.000) 4.166 2.931 ( -1.100 6.000 0.000) 6.100 2.951 ( 0.505 0.400 0.000) 0.644 3.007 ( 1.238 -0.355 0.000) 1.288 3.045 ( 5.418 5.319 0.000) 7.593 3.221 ( 1.739 3.680 0.000) 4.071 3.283 ( -0.554 -1.626 0.000) 1.718 3.401 ( -3.259 -0.000 0.000) 3.259 3.607 ( 4.143 3.542 0.000) 5.451 3.728 ( 0.373 -0.543 0.000) 0.659 3.880 ( -3.926 1.678 0.000) 4.269 3.902 ( -4.096 0.182 0.000) 4.100 3.936 ( -2.362 2.401 0.000) 3.368 3.946 ( -2.478 -3.522 0.000) 4.306 4.030 ( 3.309 -1.057 0.000) 3.474 4.110 ( 5.412 -0.888 0.000) 5.484 4.166 ( -0.600 -1.057 0.000) 1.216 4.268 ( -0.485 0.010 0.000) 0.485 4.272 ( 0.801 0.964 0.000) 1.253 4.425 ( -1.498 -0.540 0.000) 1.592 4.555 ( 0.093 -1.278 0.000) 1.281 4.571 ( -1.402 0.112 0.000) 1.406 4.702 ( 4.304 0.171 0.000) 4.307 4.967 ( -3.029 -1.434 0.000) 3.351 5.093 ( 0.483 -1.550 0.000) 1.624 5.138 ( -0.915 -1.055 0.000) 1.396 5.175 ( 0.506 -0.318 0.000) 0.597 5.189 ( -0.628 -2.048 0.000) 2.142 5.293 ( -0.738 -0.649 0.000) 0.983 5.309 ( -1.449 1.010 0.000) 1.766 5.331 ( 1.066 0.043 0.000) 1.067 5.363 ( 0.576 0.968 0.000) 1.127 ======================= Grid point 12 (9/54) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 9.319 8.989 0.000) 12.948 0.974 ( 6.491 12.054 0.000) 13.691 1.130 ( -10.803 4.661 0.000) 11.766 1.189 ( -9.417 9.021 0.000) 13.041 1.285 ( 1.257 1.287 0.000) 1.799 1.342 ( -3.550 0.528 0.000) 3.589 1.431 ( 5.796 10.171 0.000) 11.707 1.555 ( -5.964 9.647 0.000) 11.341 1.748 ( 5.113 6.428 0.000) 8.214 1.760 ( 4.163 7.808 0.000) 8.848 1.794 ( 1.996 8.482 0.000) 8.714 1.821 ( -1.347 5.824 0.000) 5.978 1.860 ( -2.473 12.697 0.000) 12.936 1.892 ( -4.915 10.844 0.000) 11.906 1.971 ( 7.916 18.025 0.000) 19.687 2.023 ( -0.893 4.188 0.000) 4.283 2.033 ( 7.638 4.735 0.000) 8.986 2.144 ( 2.929 6.097 0.000) 6.764 2.180 ( -0.667 4.775 0.000) 4.821 2.270 ( -10.152 8.989 0.000) 13.559 2.381 ( 2.536 -3.918 0.000) 4.667 2.434 ( -2.192 -3.193 0.000) 3.873 2.563 ( -0.148 3.767 0.000) 3.769 2.566 ( -0.305 3.911 0.000) 3.922 2.651 ( 1.827 -0.904 0.000) 2.038 2.687 ( 0.047 1.540 0.000) 1.541 2.722 ( 0.050 -1.310 0.000) 1.311 2.772 ( -1.875 -3.079 0.000) 3.605 2.898 ( -0.086 6.459 0.000) 6.460 2.905 ( -0.928 7.734 0.000) 7.789 2.973 ( 1.487 -0.875 0.000) 1.725 3.003 ( -1.209 -0.999 0.000) 1.568 3.164 ( 5.769 2.339 0.000) 6.225 3.255 ( -2.753 -1.024 0.000) 2.938 3.266 ( 2.581 2.166 0.000) 3.369 3.328 ( -3.666 1.150 0.000) 3.842 3.700 ( 4.795 2.970 0.000) 5.640 3.753 ( 2.267 -0.530 0.000) 2.328 3.795 ( -4.543 2.497 0.000) 5.184 3.818 ( -3.979 -0.153 0.000) 3.982 3.898 ( -1.205 2.267 0.000) 2.567 3.898 ( -1.470 0.627 0.000) 1.598 4.093 ( 2.812 -1.461 0.000) 3.169 4.141 ( -1.868 -1.241 0.000) 2.243 4.211 ( 3.758 -1.564 0.000) 4.071 4.254 ( -1.022 -0.486 0.000) 1.131 4.304 ( 2.720 0.431 0.000) 2.754 4.375 ( -3.453 -0.963 0.000) 3.585 4.556 ( 0.065 -1.190 0.000) 1.192 4.558 ( -0.179 -0.745 0.000) 0.766 4.794 ( 4.719 -0.235 0.000) 4.725 4.888 ( -4.522 -0.798 0.000) 4.592 5.105 ( 0.693 -1.533 0.000) 1.682 5.121 ( -0.827 -1.406 0.000) 1.631 5.179 ( 0.033 -0.483 0.000) 0.484 5.180 ( -0.197 -1.003 0.000) 1.022 5.282 ( -0.225 0.023 0.000) 0.226 5.287 ( -0.671 0.680 0.000) 0.955 5.352 ( 0.924 0.546 0.000) 1.073 5.365 ( -0.320 0.902 0.000) 0.957 ======================= Grid point 15 (10/54) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 15.741 0.000) 15.741 1.177 ( 0.000 13.126 0.000) 13.126 1.374 ( 0.000 8.683 0.000) 8.683 1.439 ( 0.000 2.178 0.000) 2.178 1.453 ( 0.000 -0.264 0.000) 0.264 1.469 ( 0.000 -0.447 0.000) 0.447 1.624 ( 0.000 5.204 0.000) 5.204 1.627 ( 0.000 7.495 0.000) 7.495 1.756 ( 0.000 5.945 0.000) 5.945 1.759 ( 0.000 -1.800 0.000) 1.800 1.866 ( 0.000 6.346 0.000) 6.346 1.947 ( 0.000 1.419 0.000) 1.419 2.017 ( 0.000 -3.883 0.000) 3.883 2.077 ( 0.000 12.735 0.000) 12.735 2.080 ( 0.000 -0.085 0.000) 0.085 2.122 ( 0.000 10.140 0.000) 10.140 2.178 ( 0.000 1.869 0.000) 1.869 2.223 ( 0.000 15.600 0.000) 15.600 2.276 ( 0.000 11.564 0.000) 11.564 2.309 ( 0.000 -1.060 0.000) 1.060 2.384 ( 0.000 3.002 0.000) 3.002 2.394 ( 0.000 -4.586 0.000) 4.586 2.553 ( 0.000 -4.528 0.000) 4.528 2.594 ( 0.000 3.504 0.000) 3.504 2.674 ( 0.000 5.989 0.000) 5.989 2.744 ( 0.000 0.805 0.000) 0.805 2.823 ( 0.000 4.090 0.000) 4.090 2.875 ( 0.000 -3.659 0.000) 3.659 2.954 ( 0.000 2.117 0.000) 2.117 3.033 ( 0.000 7.784 0.000) 7.784 3.067 ( 0.000 4.197 0.000) 4.197 3.075 ( 0.000 6.318 0.000) 6.318 3.186 ( 0.000 13.851 0.000) 13.851 3.301 ( 0.000 4.043 0.000) 4.043 3.343 ( 0.000 8.577 0.000) 8.577 3.435 ( 0.000 -0.461 0.000) 0.461 3.669 ( 0.000 5.427 0.000) 5.427 3.708 ( 0.000 -1.069 0.000) 1.069 3.875 ( 0.000 -4.614 0.000) 4.614 3.876 ( 0.000 -3.224 0.000) 3.224 3.953 ( 0.000 0.749 0.000) 0.749 4.027 ( 0.000 2.146 0.000) 2.146 4.032 ( 0.000 0.251 0.000) 0.251 4.049 ( 0.000 4.809 0.000) 4.809 4.136 ( 0.000 -1.637 0.000) 1.637 4.263 ( 0.000 -1.175 0.000) 1.175 4.279 ( 0.000 0.411 0.000) 0.411 4.419 ( 0.000 -1.767 0.000) 1.767 4.541 ( 0.000 0.357 0.000) 0.357 4.634 ( 0.000 1.411 0.000) 1.411 4.651 ( 0.000 1.581 0.000) 1.581 4.962 ( 0.000 -1.777 0.000) 1.777 5.053 ( 0.000 -1.943 0.000) 1.943 5.110 ( 0.000 -3.498 0.000) 3.498 5.132 ( 0.000 -3.649 0.000) 3.649 5.158 ( 0.000 -0.407 0.000) 0.407 5.285 ( 0.000 -0.666 0.000) 0.666 5.307 ( 0.000 -0.978 0.000) 0.978 5.341 ( 0.000 -0.125 0.000) 0.125 5.359 ( 0.000 -0.045 0.000) 0.045 ======================= Grid point 16 (11/54) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -4.256 13.994 0.000) 14.627 1.162 ( 2.374 14.404 0.000) 14.598 1.341 ( -3.240 2.606 0.000) 4.158 1.404 ( -1.771 2.944 0.000) 3.436 1.460 ( -9.074 4.682 0.000) 10.210 1.478 ( 3.906 5.100 0.000) 6.424 1.566 ( -5.374 7.735 0.000) 9.419 1.660 ( 8.914 1.205 0.000) 8.995 1.762 ( -1.703 2.128 0.000) 2.726 1.791 ( 1.522 3.936 0.000) 4.220 1.885 ( 2.877 3.838 0.000) 4.797 1.895 ( -2.772 -0.808 0.000) 2.888 2.038 ( 0.152 -1.545 0.000) 1.552 2.049 ( -0.362 8.644 0.000) 8.652 2.113 ( 2.231 2.533 0.000) 3.376 2.168 ( -0.627 7.346 0.000) 7.373 2.219 ( 3.861 1.964 0.000) 4.332 2.254 ( 4.178 16.973 0.000) 17.480 2.283 ( 1.030 10.795 0.000) 10.844 2.313 ( 0.212 -0.196 0.000) 0.288 2.392 ( 0.784 1.497 0.000) 1.690 2.402 ( 0.452 -2.369 0.000) 2.411 2.558 ( 1.060 -3.572 0.000) 3.726 2.601 ( 0.847 2.710 0.000) 2.839 2.675 ( 0.173 6.792 0.000) 6.795 2.747 ( 0.025 0.052 0.000) 0.058 2.774 ( -3.163 2.090 0.000) 3.792 2.901 ( 0.107 0.926 0.000) 0.932 2.960 ( 0.569 1.974 0.000) 2.054 2.975 ( -3.486 9.041 0.000) 9.689 3.056 ( -0.928 4.429 0.000) 4.525 3.078 ( -0.473 5.344 0.000) 5.365 3.210 ( 1.890 10.753 0.000) 10.918 3.300 ( -0.225 4.071 0.000) 4.077 3.347 ( 0.437 7.996 0.000) 8.008 3.414 ( -1.774 0.771 0.000) 1.934 3.697 ( 2.463 4.104 0.000) 4.786 3.716 ( 0.865 -0.367 0.000) 0.939 3.865 ( -0.964 -2.947 0.000) 3.101 3.878 ( 0.291 -2.259 0.000) 2.278 3.919 ( -2.938 1.916 0.000) 3.507 3.999 ( -2.138 3.079 0.000) 3.748 4.038 ( 0.798 1.958 0.000) 2.114 4.098 ( 3.692 -0.129 0.000) 3.694 4.132 ( -0.592 -1.926 0.000) 2.015 4.255 ( -0.771 -1.246 0.000) 1.465 4.285 ( 0.599 0.223 0.000) 0.639 4.399 ( -1.921 -1.862 0.000) 2.675 4.544 ( 0.217 0.447 0.000) 0.497 4.590 ( -1.897 1.562 0.000) 2.458 4.715 ( 3.845 1.095 0.000) 3.998 4.938 ( -2.310 -1.339 0.000) 2.670 5.056 ( 0.303 -2.173 0.000) 2.194 5.097 ( -0.938 -3.140 0.000) 3.277 5.135 ( 0.357 -3.131 0.000) 3.152 5.161 ( 0.097 -0.944 0.000) 0.949 5.283 ( -0.066 -0.303 0.000) 0.310 5.322 ( 0.007 -0.410 0.000) 0.410 5.322 ( -0.041 -0.385 0.000) 0.387 5.369 ( 0.357 -0.408 0.000) 0.542 ======================= Grid point 17 (12/54) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 3.553 11.944 0.000) 12.461 1.225 ( -6.612 9.724 0.000) 11.759 1.253 ( 2.928 9.318 0.000) 9.767 1.335 ( 0.182 3.448 0.000) 3.453 1.348 ( -3.019 3.779 0.000) 4.837 1.415 ( -7.516 8.509 0.000) 11.353 1.587 ( 5.208 5.994 0.000) 7.941 1.689 ( -4.714 4.689 0.000) 6.649 1.816 ( 1.426 1.687 0.000) 2.209 1.842 ( 2.546 2.381 0.000) 3.486 1.863 ( 4.580 -0.909 0.000) 4.669 1.949 ( 1.774 1.452 0.000) 2.292 2.021 ( -1.451 -0.240 0.000) 1.471 2.025 ( -3.021 3.422 0.000) 4.565 2.137 ( -0.652 9.530 0.000) 9.552 2.137 ( 0.119 7.035 0.000) 7.036 2.296 ( 1.016 3.689 0.000) 3.827 2.307 ( 2.225 -2.903 0.000) 3.658 2.314 ( 1.936 6.016 0.000) 6.320 2.353 ( 3.758 8.924 0.000) 9.683 2.386 ( -2.437 1.064 0.000) 2.660 2.400 ( -0.704 1.986 0.000) 2.107 2.620 ( 4.341 -0.475 0.000) 4.367 2.633 ( 2.051 0.165 0.000) 2.058 2.685 ( 0.899 8.211 0.000) 8.260 2.718 ( -2.221 1.803 0.000) 2.861 2.740 ( -0.160 2.404 0.000) 2.409 2.815 ( -6.485 12.167 0.000) 13.787 2.964 ( 0.734 1.390 0.000) 1.571 2.971 ( 0.229 1.317 0.000) 1.336 3.042 ( 0.012 5.081 0.000) 5.081 3.058 ( -1.246 5.244 0.000) 5.390 3.249 ( 1.913 6.606 0.000) 6.877 3.285 ( -1.401 4.474 0.000) 4.688 3.361 ( 0.797 6.164 0.000) 6.215 3.380 ( -1.288 3.440 0.000) 3.673 3.744 ( 1.689 -0.003 0.000) 1.689 3.748 ( 1.855 0.780 0.000) 2.013 3.843 ( -0.956 0.967 0.000) 1.360 3.855 ( -2.614 4.070 0.000) 4.837 3.895 ( 1.549 0.179 0.000) 1.559 3.943 ( -2.977 3.231 0.000) 4.394 4.069 ( 1.977 -0.808 0.000) 2.136 4.108 ( -1.723 -1.828 0.000) 2.512 4.177 ( 3.649 -1.650 0.000) 4.005 4.231 ( -1.749 -1.585 0.000) 2.360 4.306 ( 1.516 -0.403 0.000) 1.569 4.350 ( -2.683 -1.497 0.000) 3.072 4.550 ( 0.432 0.719 0.000) 0.839 4.563 ( -0.882 1.174 0.000) 1.468 4.796 ( 4.058 0.451 0.000) 4.083 4.875 ( -3.688 -0.426 0.000) 3.713 5.065 ( 0.557 -2.571 0.000) 2.631 5.079 ( -0.816 -2.870 0.000) 2.983 5.146 ( 0.624 -2.210 0.000) 2.296 5.157 ( -0.436 -1.527 0.000) 1.588 5.286 ( 0.377 0.196 0.000) 0.425 5.299 ( -0.927 0.405 0.000) 1.011 5.348 ( 1.247 -0.930 0.000) 1.556 5.367 ( -0.556 -0.702 0.000) 0.895 ======================= Grid point 20 (13/54) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 0.000 4.389 0.000) 4.389 1.391 ( 0.000 6.077 0.000) 6.077 1.441 ( 0.000 -1.368 0.000) 1.368 1.462 ( 0.000 1.081 0.000) 1.081 1.516 ( 0.000 7.399 0.000) 7.399 1.584 ( 0.000 10.918 0.000) 10.918 1.692 ( 0.000 -3.770 0.000) 3.770 1.764 ( 0.000 8.567 0.000) 8.567 1.782 ( 0.000 6.293 0.000) 6.293 1.894 ( 0.000 6.903 0.000) 6.903 1.924 ( 0.000 -1.979 0.000) 1.979 1.929 ( 0.000 -4.074 0.000) 4.074 1.983 ( 0.000 5.126 0.000) 5.126 2.048 ( 0.000 -1.162 0.000) 1.162 2.155 ( 0.000 -3.272 0.000) 3.272 2.170 ( 0.000 -0.166 0.000) 0.166 2.235 ( 0.000 -2.650 0.000) 2.650 2.296 ( 0.000 -0.513 0.000) 0.513 2.300 ( 0.000 -1.255 0.000) 1.255 2.404 ( 0.000 -4.187 0.000) 4.187 2.418 ( 0.000 2.701 0.000) 2.701 2.477 ( 0.000 4.514 0.000) 4.514 2.517 ( 0.000 1.673 0.000) 1.673 2.632 ( 0.000 -0.288 0.000) 0.288 2.796 ( 0.000 4.817 0.000) 4.817 2.831 ( 0.000 -0.030 0.000) 0.030 2.899 ( 0.000 2.482 0.000) 2.482 2.921 ( 0.000 16.936 0.000) 16.936 3.036 ( 0.000 5.602 0.000) 5.602 3.124 ( 0.000 2.109 0.000) 2.109 3.171 ( 0.000 6.195 0.000) 6.195 3.216 ( 0.000 6.765 0.000) 6.765 3.392 ( 0.000 -3.971 0.000) 3.971 3.454 ( 0.000 9.604 0.000) 9.604 3.479 ( 0.000 12.530 0.000) 12.530 3.516 ( 0.000 6.676 0.000) 6.676 3.697 ( 0.000 0.584 0.000) 0.584 3.728 ( 0.000 -0.513 0.000) 0.513 3.779 ( 0.000 -4.396 0.000) 4.396 3.843 ( 0.000 -0.695 0.000) 0.695 4.005 ( 0.000 4.056 0.000) 4.056 4.043 ( 0.000 0.623 0.000) 0.623 4.045 ( 0.000 0.089 0.000) 0.089 4.110 ( 0.000 -0.747 0.000) 0.747 4.161 ( 0.000 5.258 0.000) 5.258 4.231 ( 0.000 -1.409 0.000) 1.409 4.282 ( 0.000 -0.119 0.000) 0.119 4.372 ( 0.000 -2.755 0.000) 2.755 4.577 ( 0.000 3.214 0.000) 3.214 4.673 ( 0.000 2.599 0.000) 2.599 4.698 ( 0.000 2.982 0.000) 2.982 4.925 ( 0.000 -2.277 0.000) 2.277 5.002 ( 0.000 -3.165 0.000) 3.165 5.022 ( 0.000 -4.111 0.000) 4.111 5.045 ( 0.000 -4.655 0.000) 4.655 5.133 ( 0.000 -2.212 0.000) 2.212 5.275 ( 0.000 -0.368 0.000) 0.368 5.281 ( 0.000 -1.191 0.000) 1.191 5.333 ( 0.000 -0.504 0.000) 0.504 5.346 ( 0.000 -1.002 0.000) 1.002 ======================= Grid point 21 (14/54) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -1.541 7.918 0.000) 8.066 1.361 ( -0.247 4.426 0.000) 4.433 1.423 ( -1.181 0.329 0.000) 1.226 1.471 ( -0.482 9.687 0.000) 9.699 1.554 ( -5.326 4.720 0.000) 7.116 1.619 ( 3.074 7.647 0.000) 8.242 1.643 ( 6.230 -3.117 0.000) 6.967 1.734 ( -3.836 8.787 0.000) 9.588 1.808 ( 0.217 2.422 0.000) 2.431 1.863 ( -2.034 -1.307 0.000) 2.418 1.893 ( -0.885 5.703 0.000) 5.772 1.954 ( -1.181 3.079 0.000) 3.298 1.996 ( 1.625 -2.220 0.000) 2.751 2.094 ( 4.064 -1.827 0.000) 4.456 2.122 ( -2.948 0.238 0.000) 2.958 2.183 ( 2.739 -4.190 0.000) 5.006 2.240 ( 0.179 -4.940 0.000) 4.943 2.301 ( -2.534 -0.303 0.000) 2.552 2.309 ( 0.877 -1.230 0.000) 1.511 2.374 ( -0.085 -2.697 0.000) 2.698 2.448 ( 1.912 2.602 0.000) 3.228 2.475 ( -0.070 4.402 0.000) 4.402 2.551 ( 2.363 0.017 0.000) 2.363 2.624 ( -0.773 -0.832 0.000) 1.136 2.790 ( -0.521 4.854 0.000) 4.882 2.814 ( -1.334 2.159 0.000) 2.538 2.919 ( 1.640 1.219 0.000) 2.044 2.946 ( 2.214 15.882 0.000) 16.036 3.035 ( -0.094 5.094 0.000) 5.095 3.125 ( 0.335 3.672 0.000) 3.687 3.156 ( -1.554 6.916 0.000) 7.088 3.206 ( -0.937 6.988 0.000) 7.050 3.385 ( -0.390 -1.832 0.000) 1.873 3.453 ( -2.055 10.058 0.000) 10.266 3.464 ( 0.807 8.693 0.000) 8.730 3.512 ( -0.422 8.086 0.000) 8.097 3.714 ( 1.308 -0.569 0.000) 1.426 3.737 ( 0.688 -0.575 0.000) 0.896 3.800 ( 2.010 -2.104 0.000) 2.910 3.856 ( 1.168 -0.720 0.000) 1.372 3.995 ( -0.844 4.762 0.000) 4.836 4.025 ( -0.547 0.349 0.000) 0.649 4.073 ( 1.168 -0.157 0.000) 1.178 4.099 ( -1.066 -1.053 0.000) 1.499 4.144 ( -1.113 4.727 0.000) 4.856 4.224 ( -0.765 -1.328 0.000) 1.533 4.282 ( 0.114 -0.379 0.000) 0.396 4.352 ( -1.761 -2.607 0.000) 3.146 4.580 ( 0.339 3.228 0.000) 3.245 4.637 ( -1.853 3.090 0.000) 3.603 4.749 ( 3.163 2.186 0.000) 3.845 4.912 ( -1.347 -1.587 0.000) 2.082 4.996 ( -0.327 -3.731 0.000) 3.745 5.014 ( -0.689 -4.177 0.000) 4.233 5.061 ( 1.305 -3.989 0.000) 4.197 5.129 ( -0.447 -2.409 0.000) 2.450 5.278 ( 0.330 -0.208 0.000) 0.390 5.294 ( 1.111 -1.336 0.000) 1.738 5.321 ( -0.879 -0.211 0.000) 0.904 5.349 ( -0.009 -1.269 0.000) 1.269 ======================= Grid point 22 (15/54) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 1.252 10.386 0.000) 10.461 1.375 ( -1.076 6.442 0.000) 6.531 1.411 ( 0.016 2.952 0.000) 2.952 1.426 ( -3.095 5.417 0.000) 6.239 1.484 ( 2.614 10.076 0.000) 10.410 1.600 ( -7.238 7.963 0.000) 10.761 1.700 ( 3.611 5.411 0.000) 6.506 1.769 ( -2.180 1.987 0.000) 2.950 1.811 ( 4.325 -1.791 0.000) 4.682 1.856 ( -1.886 2.137 0.000) 2.850 1.870 ( 4.800 -0.020 0.000) 4.800 1.963 ( 0.417 0.791 0.000) 0.894 2.002 ( -0.480 -0.840 0.000) 0.968 2.035 ( -5.679 -1.518 0.000) 5.879 2.173 ( 3.447 -1.873 0.000) 3.923 2.235 ( -3.034 -1.323 0.000) 3.310 2.237 ( 1.680 -4.889 0.000) 5.170 2.246 ( 0.325 -4.605 0.000) 4.616 2.337 ( 1.704 -1.446 0.000) 2.234 2.366 ( -1.054 -1.929 0.000) 2.198 2.480 ( 0.621 4.102 0.000) 4.148 2.482 ( 0.898 3.731 0.000) 3.838 2.588 ( 1.109 -2.393 0.000) 2.637 2.605 ( -0.907 -2.068 0.000) 2.259 2.781 ( -0.187 4.968 0.000) 4.971 2.789 ( -0.942 4.282 0.000) 4.384 2.954 ( 1.697 1.365 0.000) 2.178 2.978 ( -0.107 6.245 0.000) 6.246 3.049 ( 2.318 9.717 0.000) 9.989 3.109 ( -2.941 9.221 0.000) 9.679 3.145 ( 1.580 6.645 0.000) 6.830 3.180 ( -1.646 7.405 0.000) 7.585 3.386 ( 0.625 2.200 0.000) 2.287 3.412 ( -1.824 6.701 0.000) 6.945 3.482 ( 0.918 8.237 0.000) 8.288 3.500 ( -0.794 8.353 0.000) 8.390 3.736 ( 0.831 -1.590 0.000) 1.794 3.746 ( -0.017 -1.015 0.000) 1.016 3.850 ( 2.459 0.530 0.000) 2.515 3.877 ( 0.219 -0.535 0.000) 0.578 3.985 ( 0.503 5.495 0.000) 5.518 4.013 ( -1.198 1.841 0.000) 2.196 4.067 ( -0.823 0.781 0.000) 1.135 4.074 ( -1.123 -1.211 0.000) 1.651 4.156 ( 2.109 0.502 0.000) 2.168 4.199 ( -1.753 -1.046 0.000) 2.042 4.289 ( 0.623 -1.086 0.000) 1.252 4.313 ( -1.794 -1.995 0.000) 2.683 4.590 ( 0.632 3.238 0.000) 3.299 4.607 ( -1.103 3.217 0.000) 3.401 4.813 ( 3.132 1.206 0.000) 3.356 4.872 ( -2.538 -0.116 0.000) 2.541 4.994 ( 0.116 -4.197 0.000) 4.199 5.001 ( -0.552 -4.316 0.000) 4.351 5.090 ( 1.398 -3.280 0.000) 3.566 5.114 ( -0.992 -2.789 0.000) 2.960 5.288 ( 0.636 0.032 0.000) 0.637 5.303 ( -0.842 0.055 0.000) 0.844 5.320 ( 1.308 -1.521 0.000) 2.006 5.342 ( -0.779 -1.507 0.000) 1.697 ======================= Grid point 25 (16/54) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 0.000 0.892 0.000) 0.892 1.416 ( 0.000 -0.898 0.000) 0.898 1.448 ( 0.000 1.669 0.000) 1.669 1.476 ( 0.000 -0.513 0.000) 0.513 1.653 ( 0.000 0.935 0.000) 0.935 1.671 ( 0.000 3.750 0.000) 3.750 1.788 ( 0.000 -1.209 0.000) 1.209 1.814 ( 0.000 10.748 0.000) 10.748 1.847 ( 0.000 -4.083 0.000) 4.083 1.926 ( 0.000 4.328 0.000) 4.328 1.989 ( 0.000 5.047 0.000) 5.047 2.014 ( 0.000 3.678 0.000) 3.678 2.067 ( 0.000 -0.485 0.000) 0.485 2.075 ( 0.000 -4.067 0.000) 4.067 2.080 ( 0.000 5.256 0.000) 5.256 2.099 ( 0.000 -2.683 0.000) 2.683 2.150 ( 0.000 -1.760 0.000) 1.760 2.221 ( 0.000 -6.300 0.000) 6.300 2.277 ( 0.000 -2.212 0.000) 2.212 2.290 ( 0.000 -4.654 0.000) 4.654 2.460 ( 0.000 2.037 0.000) 2.037 2.505 ( 0.000 -2.001 0.000) 2.001 2.553 ( 0.000 2.928 0.000) 2.928 2.603 ( 0.000 -1.988 0.000) 1.988 2.863 ( 0.000 2.469 0.000) 2.469 2.909 ( 0.000 -1.345 0.000) 1.345 2.927 ( 0.000 6.900 0.000) 6.900 3.045 ( 0.000 -3.485 0.000) 3.485 3.162 ( 0.000 6.066 0.000) 6.066 3.274 ( 0.000 -3.060 0.000) 3.060 3.288 ( 0.000 4.366 0.000) 4.366 3.318 ( 0.000 2.052 0.000) 2.052 3.356 ( 0.000 13.097 0.000) 13.097 3.588 ( 0.000 -4.081 0.000) 4.081 3.593 ( 0.000 2.098 0.000) 2.098 3.632 ( 0.000 0.368 0.000) 0.368 3.696 ( 0.000 3.703 0.000) 3.703 3.729 ( 0.000 1.090 0.000) 1.090 3.736 ( 0.000 1.767 0.000) 1.767 3.803 ( 0.000 -3.801 0.000) 3.801 4.044 ( 0.000 0.094 0.000) 0.094 4.050 ( 0.000 -0.116 0.000) 0.116 4.077 ( 0.000 2.097 0.000) 2.097 4.100 ( 0.000 -0.559 0.000) 0.559 4.238 ( 0.000 2.438 0.000) 2.438 4.248 ( 0.000 2.810 0.000) 2.810 4.277 ( 0.000 -0.420 0.000) 0.420 4.307 ( 0.000 -3.503 0.000) 3.503 4.677 ( 0.000 6.388 0.000) 6.388 4.743 ( 0.000 3.689 0.000) 3.689 4.764 ( 0.000 2.476 0.000) 2.476 4.824 ( 0.000 -7.046 0.000) 7.046 4.929 ( 0.000 -2.889 0.000) 2.889 4.948 ( 0.000 -4.169 0.000) 4.169 4.999 ( 0.000 1.853 0.000) 1.853 5.066 ( 0.000 -3.875 0.000) 3.875 5.267 ( 0.000 -0.189 0.000) 0.189 5.269 ( 0.000 -0.255 0.000) 0.255 5.324 ( 0.000 -0.227 0.000) 0.227 5.328 ( 0.000 -0.602 0.000) 0.602 ======================= Grid point 26 (17/54) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 1.737 1.418 0.000) 2.242 1.431 ( 1.393 0.131 0.000) 1.399 1.446 ( 1.398 4.396 0.000) 4.613 1.544 ( 3.535 -4.832 0.000) 5.987 1.620 ( -1.451 4.801 0.000) 5.015 1.664 ( -0.299 2.796 0.000) 2.812 1.803 ( 1.375 -0.584 0.000) 1.493 1.805 ( -0.777 9.709 0.000) 9.740 1.845 ( -0.250 -2.572 0.000) 2.584 1.895 ( -3.328 4.615 0.000) 5.690 1.993 ( -6.430 1.636 0.000) 6.635 1.998 ( 0.702 3.281 0.000) 3.356 2.016 ( -0.203 4.782 0.000) 4.786 2.063 ( -3.987 -6.926 0.000) 7.992 2.083 ( 0.821 -3.970 0.000) 4.054 2.119 ( 3.293 3.578 0.000) 4.863 2.119 ( -0.648 -4.089 0.000) 4.140 2.235 ( 1.305 -5.655 0.000) 5.804 2.261 ( -1.712 -0.858 0.000) 1.915 2.305 ( 0.805 -3.765 0.000) 3.851 2.489 ( 2.164 1.663 0.000) 2.729 2.526 ( 1.511 -1.820 0.000) 2.366 2.546 ( -0.536 2.621 0.000) 2.676 2.591 ( -1.045 -1.881 0.000) 2.152 2.868 ( 0.408 2.877 0.000) 2.905 2.915 ( -1.077 6.378 0.000) 6.468 2.918 ( 0.930 -1.516 0.000) 1.779 3.024 ( -1.853 -3.336 0.000) 3.816 3.177 ( 1.345 5.971 0.000) 6.121 3.276 ( -1.120 4.447 0.000) 4.586 3.277 ( 0.200 -1.594 0.000) 1.607 3.310 ( -0.656 1.804 0.000) 1.920 3.390 ( 3.146 11.476 0.000) 11.899 3.568 ( -1.702 3.892 0.000) 4.248 3.596 ( 0.787 -2.950 0.000) 3.053 3.654 ( 0.799 -3.705 0.000) 3.790 3.701 ( -0.354 6.985 0.000) 6.994 3.710 ( 1.239 3.276 0.000) 3.503 3.787 ( 2.877 -1.167 0.000) 3.105 3.814 ( 1.062 -3.788 0.000) 3.934 4.033 ( -0.568 0.692 0.000) 0.895 4.056 ( 0.205 -1.289 0.000) 1.305 4.069 ( -0.695 1.839 0.000) 1.966 4.087 ( -1.228 -0.389 0.000) 1.288 4.230 ( -0.682 2.262 0.000) 2.363 4.233 ( -1.200 3.276 0.000) 3.489 4.273 ( -0.454 -0.783 0.000) 0.905 4.293 ( -1.230 -3.160 0.000) 3.391 4.680 ( 0.242 6.282 0.000) 6.286 4.720 ( -1.288 4.751 0.000) 4.922 4.788 ( 1.358 0.046 0.000) 1.358 4.823 ( -0.112 -6.760 0.000) 6.761 4.924 ( 0.086 -1.465 0.000) 1.468 4.972 ( 1.738 -4.355 0.000) 4.689 4.990 ( -0.921 1.998 0.000) 2.200 5.059 ( -0.664 -3.981 0.000) 4.036 5.274 ( 0.579 -0.128 0.000) 0.593 5.276 ( 0.773 -0.375 0.000) 0.859 5.318 ( -0.535 0.023 0.000) 0.536 5.326 ( -0.286 -0.822 0.000) 0.870 ======================= Grid point 27 (18/54) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 2.277 2.323 0.000) 3.253 1.469 ( 2.394 2.305 0.000) 3.323 1.485 ( 0.939 4.216 0.000) 4.319 1.525 ( -2.955 1.828 0.000) 3.475 1.639 ( 2.814 5.670 0.000) 6.330 1.739 ( 7.148 -2.874 0.000) 7.704 1.752 ( -6.451 7.832 0.000) 10.147 1.820 ( -0.997 5.082 0.000) 5.179 1.825 ( -0.234 0.799 0.000) 0.832 1.853 ( 2.275 -1.347 0.000) 2.644 1.876 ( -5.381 -0.895 0.000) 5.455 1.937 ( -6.150 -5.890 0.000) 8.515 2.012 ( 0.640 2.675 0.000) 2.750 2.021 ( -0.238 2.979 0.000) 2.988 2.105 ( 1.113 -5.294 0.000) 5.409 2.118 ( -0.152 -5.862 0.000) 5.864 2.185 ( 2.807 2.108 0.000) 3.510 2.228 ( -1.647 1.649 0.000) 2.331 2.269 ( 1.896 -4.670 0.000) 5.040 2.301 ( -1.061 -4.237 0.000) 4.368 2.526 ( 1.252 1.164 0.000) 1.709 2.538 ( -0.245 1.746 0.000) 1.763 2.549 ( 0.804 -1.302 0.000) 1.531 2.568 ( -1.114 -1.441 0.000) 1.821 2.877 ( 0.507 4.009 0.000) 4.041 2.892 ( -1.024 5.286 0.000) 5.385 2.944 ( 1.618 -2.172 0.000) 2.709 2.982 ( -2.075 -2.911 0.000) 3.575 3.210 ( 1.798 5.557 0.000) 5.840 3.246 ( -1.721 4.870 0.000) 5.165 3.283 ( 0.446 0.170 0.000) 0.477 3.295 ( -0.757 1.201 0.000) 1.420 3.465 ( 3.735 8.822 0.000) 9.580 3.528 ( -2.471 6.215 0.000) 6.688 3.617 ( 1.178 -1.486 0.000) 1.896 3.642 ( -1.275 -2.323 0.000) 2.650 3.720 ( 1.282 6.081 0.000) 6.214 3.731 ( 0.370 3.783 0.000) 3.801 3.836 ( 1.489 -3.001 0.000) 3.350 3.838 ( 0.968 -3.784 0.000) 3.906 4.030 ( 0.410 0.761 0.000) 0.864 4.051 ( -1.288 0.935 0.000) 1.592 4.056 ( -0.126 -1.598 0.000) 1.603 4.060 ( -0.835 -0.360 0.000) 0.910 4.213 ( -0.527 3.470 0.000) 3.510 4.215 ( -0.621 2.499 0.000) 2.575 4.264 ( -0.259 -1.515 0.000) 1.537 4.269 ( -0.839 -2.325 0.000) 2.472 4.687 ( 0.453 6.003 0.000) 6.020 4.699 ( -0.806 5.542 0.000) 5.601 4.809 ( 0.713 -3.526 0.000) 3.597 4.819 ( -0.311 -5.765 0.000) 5.774 4.938 ( 1.164 0.960 0.000) 1.509 4.965 ( -1.406 2.024 0.000) 2.464 5.008 ( 1.742 -4.374 0.000) 4.708 5.039 ( -1.287 -4.203 0.000) 4.395 5.289 ( 0.801 0.087 0.000) 0.806 5.296 ( 1.063 -0.705 0.000) 1.275 5.305 ( -0.750 0.185 0.000) 0.772 5.315 ( -0.792 -0.907 0.000) 1.204 ======================= Grid point 55 (19/54) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 0.000 13.069) 13.069 0.387 ( 0.000 0.000 17.061) 17.061 0.694 ( 0.000 0.000 -3.302) 3.302 0.795 ( 0.000 0.000 28.540) 28.540 1.107 ( 0.000 0.000 -4.134) 4.134 1.200 ( 0.000 0.000 4.235) 4.235 1.275 ( 0.000 0.000 -2.011) 2.011 1.352 ( 0.000 0.000 -2.659) 2.659 1.421 ( 0.000 0.000 -1.697) 1.697 1.535 ( 0.000 0.000 -5.667) 5.667 1.548 ( 0.000 0.000 -0.005) 0.005 1.608 ( 0.000 0.000 8.923) 8.923 1.677 ( 0.000 0.000 1.440) 1.440 1.746 ( 0.000 0.000 -0.472) 0.472 1.749 ( 0.000 0.000 1.229) 1.229 1.764 ( 0.000 0.000 -5.337) 5.337 1.998 ( 0.000 0.000 -4.371) 4.371 2.045 ( 0.000 0.000 6.467) 6.467 2.087 ( 0.000 0.000 7.018) 7.018 2.389 ( 0.000 0.000 -7.969) 7.969 2.445 ( 0.000 0.000 -0.264) 0.264 2.458 ( 0.000 0.000 -0.583) 0.583 2.493 ( 0.000 0.000 -2.525) 2.525 2.575 ( 0.000 0.000 -1.170) 1.170 2.575 ( 0.000 0.000 1.499) 1.499 2.581 ( 0.000 0.000 -16.811) 16.811 2.633 ( 0.000 0.000 -0.736) 0.736 2.694 ( 0.000 0.000 -8.918) 8.918 2.752 ( 0.000 0.000 4.273) 4.273 2.786 ( 0.000 0.000 5.027) 5.027 2.912 ( 0.000 0.000 2.744) 2.744 2.986 ( 0.000 0.000 -2.953) 2.953 3.000 ( 0.000 0.000 0.111) 0.111 3.023 ( 0.000 0.000 -3.406) 3.406 3.304 ( 0.000 0.000 -1.525) 1.525 3.441 ( 0.000 0.000 -3.406) 3.406 3.731 ( 0.000 0.000 0.422) 0.422 3.752 ( 0.000 0.000 -0.314) 0.314 3.752 ( 0.000 0.000 11.482) 11.482 3.941 ( 0.000 0.000 2.178) 2.178 3.988 ( 0.000 0.000 10.595) 10.595 4.024 ( 0.000 0.000 -3.143) 3.143 4.044 ( 0.000 0.000 5.692) 5.692 4.149 ( 0.000 0.000 -1.619) 1.619 4.190 ( 0.000 0.000 -6.550) 6.550 4.238 ( 0.000 0.000 0.233) 0.233 4.252 ( 0.000 0.000 -0.267) 0.267 4.421 ( 0.000 0.000 0.066) 0.066 4.577 ( 0.000 0.000 -3.997) 3.997 4.606 ( 0.000 0.000 -1.861) 1.861 4.752 ( 0.000 0.000 6.618) 6.618 5.008 ( 0.000 0.000 -3.323) 3.323 5.146 ( 0.000 0.000 1.293) 1.293 5.161 ( 0.000 0.000 0.060) 0.060 5.164 ( 0.000 0.000 -0.047) 0.047 5.249 ( 0.000 0.000 -2.474) 2.474 5.292 ( 0.000 0.000 0.015) 0.015 5.293 ( 0.000 0.000 -0.011) 0.011 5.358 ( 0.000 0.000 0.397) 0.397 5.365 ( 0.000 0.000 0.395) 0.395 ======================= Grid point 56 (20/54) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 13.890 0.000 7.064) 15.583 0.497 ( 10.821 0.000 11.626) 15.883 0.765 ( 6.390 0.000 -3.064) 7.087 0.990 ( 13.315 0.000 8.979) 16.060 1.150 ( -4.419 0.000 3.815) 5.838 1.169 ( 7.679 0.000 6.766) 10.234 1.275 ( -2.158 0.000 -2.191) 3.075 1.320 ( -11.985 0.000 2.207) 12.186 1.333 ( -0.060 0.000 -1.248) 1.249 1.427 ( 0.120 0.000 -0.759) 0.769 1.529 ( -5.810 0.000 -0.018) 5.810 1.562 ( -3.694 0.000 1.204) 3.886 1.656 ( -1.534 0.000 0.696) 1.685 1.726 ( -1.841 0.000 -0.871) 2.037 1.807 ( 4.285 0.000 -1.165) 4.440 1.836 ( 2.511 0.000 -2.473) 3.524 1.942 ( -3.406 0.000 1.255) 3.630 2.089 ( 2.312 0.000 0.828) 2.456 2.113 ( 1.974 0.000 8.090) 8.327 2.401 ( -2.052 0.000 -5.820) 6.172 2.458 ( 1.160 0.000 -0.013) 1.160 2.470 ( -0.646 0.000 -6.231) 6.264 2.477 ( 1.566 0.000 -0.468) 1.635 2.548 ( 0.416 0.000 1.429) 1.489 2.571 ( -0.282 0.000 1.226) 1.258 2.610 ( 1.545 0.000 -16.336) 16.409 2.624 ( -0.822 0.000 -0.740) 1.107 2.671 ( -4.498 0.000 4.349) 6.256 2.738 ( 1.914 0.000 -5.560) 5.881 2.792 ( -0.354 0.000 1.628) 1.666 2.943 ( -2.570 0.000 1.535) 2.994 2.965 ( 3.513 0.000 -1.271) 3.736 3.024 ( -1.453 0.000 -4.415) 4.648 3.057 ( 5.200 0.000 -7.274) 8.941 3.323 ( 0.913 0.000 -1.504) 1.759 3.417 ( -2.387 0.000 -1.966) 3.093 3.733 ( 0.214 0.000 0.363) 0.421 3.750 ( -0.162 0.000 -0.233) 0.284 3.752 ( 0.004 0.000 7.930) 7.930 3.872 ( -4.980 0.000 0.820) 5.047 3.958 ( -1.460 0.000 9.718) 9.827 4.012 ( -1.954 0.000 7.578) 7.825 4.092 ( 3.646 0.000 -2.363) 4.344 4.159 ( -1.273 0.000 -1.392) 1.886 4.192 ( 3.372 0.000 -0.418) 3.398 4.240 ( 0.175 0.000 0.180) 0.251 4.251 ( -0.084 0.000 -0.223) 0.239 4.414 ( -1.274 0.000 -1.675) 2.104 4.549 ( 1.585 0.000 0.270) 1.608 4.679 ( 1.812 0.000 -3.634) 4.061 4.760 ( 1.610 0.000 5.609) 5.836 4.987 ( -2.362 0.000 -2.658) 3.556 5.142 ( -0.183 0.000 1.033) 1.049 5.160 ( -0.033 0.000 0.049) 0.059 5.163 ( -0.091 0.000 -0.036) 0.098 5.230 ( -2.447 0.000 -0.717) 2.549 5.292 ( 0.010 0.000 0.012) 0.015 5.293 ( -0.006 0.000 -0.008) 0.010 5.296 ( -2.357 0.000 2.533) 3.459 5.344 ( -1.494 0.000 0.129) 1.500 ======================= Grid point 57 (21/54) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 13.871 0.000 6.636) 15.377 0.762 ( 11.933 0.000 2.561) 12.205 0.896 ( 2.702 0.000 -2.887) 3.954 1.037 ( -13.616 0.000 5.294) 14.609 1.058 ( -1.523 0.000 3.898) 4.185 1.166 ( -7.508 0.000 -1.447) 7.646 1.167 ( 7.313 0.000 -9.332) 11.856 1.347 ( -9.904 0.000 -6.497) 11.845 1.366 ( 2.343 0.000 0.568) 2.411 1.411 ( -1.771 0.000 0.931) 2.001 1.516 ( 20.056 0.000 16.808) 26.168 1.591 ( 5.228 0.000 5.135) 7.328 1.644 ( 0.751 0.000 -1.205) 1.420 1.680 ( -2.429 0.000 -1.565) 2.890 1.730 ( -7.360 0.000 1.738) 7.563 1.841 ( -6.934 0.000 4.368) 8.195 1.954 ( 1.668 0.000 -2.997) 3.430 2.004 ( -6.014 0.000 3.470) 6.943 2.203 ( 4.508 0.000 3.986) 6.018 2.292 ( -5.060 0.000 0.628) 5.098 2.486 ( 1.396 0.000 0.447) 1.466 2.501 ( 0.243 0.000 0.245) 0.345 2.503 ( 1.928 0.000 -1.679) 2.557 2.541 ( -2.025 0.000 0.765) 2.165 2.573 ( 0.807 0.000 0.099) 0.813 2.600 ( -1.493 0.000 -0.654) 1.630 2.633 ( 3.974 0.000 -6.923) 7.982 2.680 ( 1.052 0.000 -11.411) 11.460 2.754 ( 0.123 0.000 3.687) 3.689 2.784 ( -1.030 0.000 -6.808) 6.885 2.898 ( -0.284 0.000 -1.665) 1.689 2.944 ( -3.623 0.000 -7.300) 8.150 3.082 ( 4.959 0.000 -3.888) 6.302 3.129 ( 1.076 0.000 -7.787) 7.861 3.325 ( -0.170 0.000 0.324) 0.366 3.354 ( -3.197 0.000 0.809) 3.298 3.739 ( 0.324 0.000 0.196) 0.378 3.746 ( -0.291 0.000 -0.032) 0.293 3.755 ( 0.510 0.000 2.991) 3.034 3.786 ( -2.911 0.000 1.024) 3.086 3.952 ( 0.684 0.000 11.223) 11.244 3.976 ( -1.520 0.000 9.998) 10.112 4.138 ( 1.083 0.000 -1.728) 2.039 4.149 ( -0.185 0.000 -0.946) 0.964 4.244 ( 0.235 0.000 0.048) 0.240 4.249 ( -0.180 0.000 -0.106) 0.208 4.281 ( 4.877 0.000 -1.476) 5.095 4.367 ( -3.349 0.000 -2.721) 4.315 4.609 ( 3.331 0.000 1.509) 3.657 4.666 ( -2.185 0.000 1.170) 2.478 4.825 ( 4.201 0.000 1.109) 4.345 4.915 ( -4.382 0.000 -0.705) 4.438 5.148 ( 0.893 0.000 0.409) 0.982 5.160 ( 0.004 0.000 0.022) 0.022 5.161 ( -0.081 0.000 -0.009) 0.081 5.178 ( -2.080 0.000 0.633) 2.175 5.288 ( 0.666 0.000 -0.178) 0.689 5.292 ( 0.011 0.000 0.005) 0.012 5.292 ( -0.008 0.000 -0.002) 0.009 5.311 ( -1.546 0.000 -0.356) 1.586 ======================= Grid point 60 (22/54) ======================= q-point: ( 0.00 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 14.481 10.172) 17.697 0.560 ( 0.000 14.696 10.838) 18.260 0.952 ( 0.000 12.735 7.888) 14.980 0.966 ( 0.000 19.920 -4.662) 20.458 1.194 ( 0.000 9.879 2.649) 10.229 1.318 ( 0.000 9.776 7.270) 12.182 1.373 ( 0.000 6.757 -0.797) 6.804 1.438 ( 0.000 6.209 1.121) 6.310 1.500 ( 0.000 7.693 -4.919) 9.131 1.539 ( 0.000 -0.235 -0.037) 0.238 1.557 ( 0.000 2.388 -4.700) 5.272 1.667 ( 0.000 0.569 4.877) 4.910 1.680 ( 0.000 4.896 3.293) 5.900 1.720 ( 0.000 3.749 0.999) 3.880 1.790 ( 0.000 3.649 -3.293) 4.915 1.897 ( 0.000 8.519 -0.478) 8.532 2.041 ( 0.000 3.659 -3.822) 5.291 2.059 ( 0.000 1.455 5.934) 6.110 2.105 ( 0.000 1.899 7.613) 7.846 2.374 ( 0.000 -1.418 -5.741) 5.913 2.436 ( 0.000 -1.074 -3.663) 3.817 2.455 ( 0.000 -0.613 0.232) 0.655 2.507 ( 0.000 1.580 -2.161) 2.676 2.550 ( 0.000 -1.120 -0.585) 1.263 2.560 ( 0.000 0.648 -1.968) 2.072 2.624 ( 0.000 2.865 -8.841) 9.293 2.667 ( 0.000 1.240 -2.755) 3.021 2.717 ( 0.000 2.653 -12.385) 12.667 2.776 ( 0.000 1.137 4.482) 4.624 2.851 ( 0.000 6.302 3.732) 7.325 2.921 ( 0.000 0.158 1.831) 1.838 2.980 ( 0.000 -0.331 2.029) 2.056 2.992 ( 0.000 -1.148 -1.230) 1.682 3.022 ( 0.000 2.191 -2.771) 3.532 3.296 ( 0.000 -0.643 -1.233) 1.391 3.423 ( 0.000 -1.141 -3.511) 3.692 3.742 ( 0.000 -0.681 9.372) 9.397 3.754 ( 0.000 1.723 3.351) 3.768 3.852 ( 0.000 5.153 -4.679) 6.960 3.929 ( 0.000 -1.068 1.268) 1.658 3.996 ( 0.000 0.949 8.894) 8.945 4.016 ( 0.000 -0.778 -3.327) 3.416 4.040 ( 0.000 -0.332 5.156) 5.167 4.112 ( 0.000 -6.059 -2.980) 6.752 4.138 ( 0.000 -0.789 -2.251) 2.385 4.264 ( 0.000 0.997 0.189) 1.015 4.265 ( 0.000 1.723 -0.069) 1.724 4.406 ( 0.000 -1.179 -1.285) 1.743 4.548 ( 0.000 -1.187 -1.516) 1.926 4.606 ( 0.000 0.052 -1.825) 1.825 4.738 ( 0.000 -1.152 6.947) 7.042 4.992 ( 0.000 -1.430 -3.448) 3.733 5.134 ( 0.000 -0.953 1.256) 1.577 5.152 ( 0.000 -0.608 -0.122) 0.620 5.168 ( 0.000 0.464 0.556) 0.724 5.271 ( 0.000 1.277 -2.575) 2.874 5.302 ( 0.000 -2.979 2.142) 3.669 5.308 ( 0.000 0.422 -0.027) 0.423 5.310 ( 0.000 1.390 -0.133) 1.397 5.339 ( 0.000 -1.560 0.035) 1.560 ======================= Grid point 61 (23/54) ======================= q-point: ( 0.20 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 6.034 11.003 9.378) 15.666 0.682 ( 9.055 10.633 10.144) 17.262 0.972 ( 3.395 15.473 -3.187) 16.158 1.085 ( 5.624 7.461 -6.519) 11.393 1.234 ( -1.732 8.004 3.142) 8.771 1.311 ( 2.985 10.638 7.414) 13.306 1.337 ( -8.066 2.957 2.177) 8.862 1.389 ( -1.784 7.501 0.575) 7.731 1.413 ( 1.208 8.648 4.084) 9.640 1.526 ( -0.351 6.757 -1.083) 6.852 1.549 ( -2.863 4.744 -5.650) 7.914 1.640 ( -1.346 8.478 6.369) 10.689 1.704 ( 0.076 2.463 1.917) 3.122 1.739 ( 1.406 3.449 -0.111) 3.726 1.830 ( 1.940 1.698 -3.490) 4.339 1.898 ( 0.400 6.193 -1.121) 6.307 1.962 ( -4.260 2.245 1.655) 5.092 2.114 ( 3.263 2.088 -0.004) 3.874 2.136 ( 1.480 2.307 8.906) 9.318 2.385 ( -2.183 -0.640 -3.917) 4.530 2.412 ( -0.741 -2.908 -3.433) 4.560 2.457 ( -0.515 -1.486 -2.507) 2.960 2.491 ( 0.231 0.912 -0.731) 1.192 2.537 ( 0.095 0.579 1.064) 1.215 2.584 ( 1.935 1.361 -2.447) 3.403 2.640 ( 1.479 3.406 -10.494) 11.132 2.669 ( 0.297 0.471 -1.003) 1.147 2.742 ( -3.293 4.908 4.134) 7.213 2.778 ( 3.146 3.913 -8.105) 9.534 2.797 ( -1.836 1.580 0.789) 2.547 2.932 ( -2.835 -0.712 1.292) 3.196 2.976 ( 3.775 1.015 -0.052) 3.909 3.005 ( -1.038 -1.374 -3.994) 4.350 3.057 ( 3.526 1.308 -3.629) 5.226 3.302 ( 0.286 -1.338 -0.729) 1.550 3.400 ( -2.330 -1.171 -2.298) 3.476 3.736 ( -0.329 -0.670 5.329) 5.381 3.766 ( 1.030 2.035 3.653) 4.307 3.839 ( -1.418 4.677 -1.813) 5.213 3.863 ( -4.287 -0.518 -0.105) 4.320 3.969 ( -2.008 1.043 7.149) 7.499 4.005 ( -2.138 -0.515 6.083) 6.469 4.078 ( 3.395 -1.337 -2.471) 4.407 4.112 ( 0.514 -3.671 -0.210) 3.713 4.171 ( 2.661 -1.385 -0.890) 3.129 4.259 ( -0.270 0.777 -0.032) 0.823 4.268 ( 0.308 1.778 0.325) 1.833 4.397 ( -1.227 -1.392 -2.575) 3.174 4.546 ( 1.434 -0.187 0.495) 1.529 4.648 ( 1.550 -2.009 -1.485) 2.940 4.751 ( 1.777 -0.775 5.211) 5.560 4.970 ( -2.343 -1.432 -2.638) 3.808 5.127 ( -0.261 -0.962 0.833) 1.299 5.155 ( 0.049 -0.645 0.106) 0.655 5.166 ( -0.082 0.374 0.231) 0.447 5.243 ( -2.980 0.359 -0.414) 3.030 5.280 ( -0.358 -0.757 0.973) 1.284 5.302 ( -0.436 0.533 0.179) 0.711 5.316 ( 0.153 1.370 -0.499) 1.466 5.334 ( -0.444 -0.298 -0.266) 0.597 ======================= Grid point 62 (24/54) ======================= q-point: ( 0.40 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 12.198 5.229 4.479) 14.007 0.891 ( 10.617 6.453 7.743) 14.640 0.998 ( -5.674 7.525 -1.429) 9.532 1.103 ( -9.350 4.532 3.832) 11.074 1.166 ( 2.091 7.737 -0.368) 8.023 1.194 ( 3.241 6.743 -4.413) 8.687 1.288 ( -5.884 7.890 -2.377) 10.125 1.321 ( -5.782 1.215 -2.779) 6.529 1.493 ( 1.592 9.570 -2.141) 9.935 1.524 ( -0.011 10.524 -1.951) 10.703 1.642 ( 6.964 7.034 6.268) 11.716 1.682 ( 5.637 9.317 8.134) 13.592 1.708 ( 3.653 7.249 3.624) 8.889 1.730 ( -0.439 5.619 -0.170) 5.639 1.777 ( -4.311 5.513 1.486) 7.154 1.899 ( -2.114 4.574 0.537) 5.067 1.953 ( 2.249 0.171 -2.711) 3.526 2.063 ( -8.286 6.460 4.277) 11.344 2.196 ( 3.255 -0.013 4.975) 5.945 2.265 ( -4.648 -1.584 1.298) 5.080 2.449 ( 1.695 -3.477 -2.333) 4.517 2.458 ( 0.289 -2.137 -2.446) 3.261 2.501 ( 0.604 0.474 -0.813) 1.118 2.526 ( -1.402 -0.212 -0.129) 1.424 2.640 ( 2.558 3.959 -1.623) 4.985 2.666 ( 0.479 2.458 0.269) 2.519 2.690 ( 1.700 5.322 -5.215) 7.642 2.712 ( 1.291 1.968 -3.350) 4.094 2.757 ( -1.292 0.850 3.320) 3.663 2.804 ( -3.028 2.395 -6.522) 7.579 2.898 ( 1.377 0.392 -3.249) 3.551 2.952 ( -3.009 0.732 -6.067) 6.812 3.073 ( 4.487 -0.352 -4.292) 6.219 3.114 ( 1.010 -0.565 -6.402) 6.506 3.302 ( 0.152 -1.588 0.740) 1.758 3.337 ( -3.252 -1.194 0.556) 3.508 3.739 ( 0.830 -0.714 1.971) 2.255 3.772 ( -1.920 0.376 0.290) 1.978 3.796 ( 0.026 2.415 1.685) 2.945 3.814 ( -1.408 4.548 -0.085) 4.761 3.946 ( 0.074 -0.332 9.522) 9.528 3.966 ( -1.619 -0.716 8.617) 8.797 4.119 ( 1.035 -1.834 -0.988) 2.326 4.128 ( 0.283 -1.570 -1.516) 2.201 4.230 ( 2.235 -1.249 -0.721) 2.660 4.252 ( -0.508 0.218 -0.177) 0.581 4.291 ( 2.523 0.833 -0.881) 2.800 4.355 ( -2.934 -1.017 -2.981) 4.305 4.595 ( 2.775 -1.111 1.737) 3.457 4.642 ( -1.662 -1.935 1.601) 3.012 4.815 ( 4.087 -0.817 1.184) 4.333 4.901 ( -4.173 -1.134 -0.837) 4.404 5.131 ( 0.652 -1.011 0.320) 1.245 5.148 ( -0.772 -0.934 0.403) 1.277 5.170 ( 0.546 0.440 -0.280) 0.755 5.192 ( -1.761 0.700 0.064) 1.896 5.280 ( 0.218 -0.238 0.229) 0.396 5.289 ( -0.693 -0.356 0.163) 0.796 5.320 ( 0.283 1.646 -0.616) 1.780 5.326 ( -0.324 1.447 -0.595) 1.598 ======================= Grid point 65 (25/54) ======================= q-point: ( 0.00 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 12.838 6.292) 14.297 0.890 ( 0.000 16.249 4.406) 16.835 1.160 ( 0.000 8.052 -5.096) 9.530 1.283 ( 0.000 7.341 -9.447) 11.964 1.411 ( 0.000 4.483 0.193) 4.488 1.489 ( 0.000 4.707 -2.810) 5.482 1.526 ( 0.000 4.442 5.189) 6.830 1.544 ( 0.000 5.609 7.915) 9.701 1.659 ( 0.000 8.442 -2.376) 8.770 1.660 ( 0.000 8.279 3.511) 8.993 1.695 ( 0.000 7.790 -3.198) 8.421 1.707 ( 0.000 14.654 2.589) 14.881 1.807 ( 0.000 6.381 -1.773) 6.623 1.906 ( 0.000 12.330 7.370) 14.365 1.961 ( 0.000 10.965 -0.844) 10.998 2.054 ( 0.000 6.166 0.066) 6.167 2.115 ( 0.000 4.529 4.461) 6.357 2.120 ( 0.000 3.464 -3.242) 4.745 2.163 ( 0.000 3.298 7.593) 8.278 2.337 ( 0.000 -1.558 -0.521) 1.642 2.413 ( 0.000 -0.419 -4.124) 4.146 2.427 ( 0.000 -1.968 2.370) 3.081 2.546 ( 0.000 0.719 0.654) 0.973 2.554 ( 0.000 2.287 -3.930) 4.547 2.585 ( 0.000 0.792 -0.831) 1.148 2.672 ( 0.000 1.694 -4.039) 4.380 2.729 ( 0.000 6.362 -4.620) 7.863 2.808 ( 0.000 1.589 2.054) 2.596 2.817 ( 0.000 5.582 -13.896) 14.976 2.927 ( 0.000 1.450 -1.758) 2.278 2.948 ( 0.000 -1.547 -1.678) 2.283 2.957 ( 0.000 3.793 0.096) 3.795 3.056 ( 0.000 7.717 4.277) 8.823 3.107 ( 0.000 4.980 1.796) 5.294 3.290 ( 0.000 0.548 0.372) 0.662 3.407 ( 0.000 -0.113 -3.031) 3.033 3.727 ( 0.000 -0.635 7.194) 7.222 3.793 ( 0.000 1.849 5.888) 6.172 3.909 ( 0.000 0.600 -2.135) 2.217 3.912 ( 0.000 -0.139 -0.949) 0.959 3.969 ( 0.000 -5.623 -2.483) 6.147 4.005 ( 0.000 -1.611 -2.601) 3.059 4.026 ( 0.000 1.637 5.636) 5.869 4.037 ( 0.000 0.343 3.589) 3.605 4.121 ( 0.000 -0.849 -2.460) 2.602 4.284 ( 0.000 0.639 0.980) 1.170 4.294 ( 0.000 0.883 0.260) 0.921 4.376 ( 0.000 -1.669 -3.729) 4.085 4.546 ( 0.000 0.794 -0.027) 0.794 4.612 ( 0.000 0.615 -1.640) 1.751 4.711 ( 0.000 -1.312 6.328) 6.462 4.954 ( 0.000 -2.135 -3.704) 4.275 5.112 ( 0.000 -1.074 1.575) 1.907 5.142 ( 0.000 -0.524 -0.644) 0.830 5.167 ( 0.000 -0.890 1.074) 1.395 5.232 ( 0.000 -3.081 1.721) 3.529 5.290 ( 0.000 0.455 -2.128) 2.176 5.299 ( 0.000 -1.591 -0.642) 1.715 5.332 ( 0.000 0.917 -0.007) 0.917 5.343 ( 0.000 1.188 -0.209) 1.206 ======================= Grid point 66 (26/54) ======================= q-point: ( 0.20 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 1.219 13.190 7.006) 14.985 0.916 ( 4.084 12.540 5.451) 14.270 1.182 ( 1.187 6.157 -6.447) 8.994 1.275 ( -0.569 7.621 -6.261) 9.880 1.388 ( -2.914 2.839 0.703) 4.129 1.393 ( -6.628 4.907 0.396) 8.256 1.423 ( -7.457 4.441 1.464) 8.802 1.603 ( 1.482 8.515 0.435) 8.654 1.653 ( 0.873 4.001 -0.459) 4.121 1.698 ( 2.110 12.892 1.681) 13.171 1.746 ( 4.220 4.247 -0.021) 5.987 1.764 ( 3.825 16.121 1.918) 16.679 1.842 ( 4.518 5.969 -0.760) 7.525 1.918 ( 1.488 12.548 6.731) 14.317 1.940 ( -2.015 10.367 -0.575) 10.577 2.025 ( -2.217 6.025 -0.220) 6.423 2.055 ( -3.468 6.305 0.399) 7.207 2.174 ( 3.104 3.900 1.653) 5.251 2.190 ( 1.908 3.312 6.427) 7.478 2.353 ( 1.499 -1.675 -0.185) 2.256 2.414 ( -0.316 1.568 -1.804) 2.411 2.421 ( -1.504 -1.087 -0.356) 1.889 2.515 ( -0.324 1.652 -1.363) 2.166 2.581 ( 0.934 2.610 0.001) 2.772 2.611 ( 2.737 0.366 -1.258) 3.034 2.672 ( -1.585 2.265 -4.073) 4.922 2.713 ( -0.457 2.945 -2.813) 4.098 2.797 ( -0.907 1.358 2.323) 2.839 2.850 ( 2.053 2.484 -7.721) 8.366 2.893 ( -1.698 5.692 -3.695) 6.995 2.932 ( -0.558 1.898 -2.258) 3.002 2.981 ( -0.025 0.050 -2.396) 2.397 3.052 ( 1.060 7.029 0.900) 7.165 3.125 ( 1.307 4.617 0.888) 4.880 3.287 ( -0.342 0.275 0.631) 0.768 3.385 ( -2.188 0.143 -2.334) 3.203 3.719 ( -0.477 -0.773 4.855) 4.939 3.810 ( 1.401 1.437 5.660) 6.005 3.846 ( -4.224 0.184 -1.222) 4.401 3.903 ( -0.741 1.159 -0.637) 1.516 3.956 ( -1.462 -3.436 1.493) 4.021 4.008 ( -2.089 0.971 2.505) 3.403 4.042 ( 2.294 -0.724 1.276) 2.723 4.063 ( 2.683 -1.085 -0.508) 2.938 4.144 ( 1.971 -1.258 -1.414) 2.732 4.272 ( -0.856 0.236 0.291) 0.935 4.299 ( 0.263 0.990 0.399) 1.100 4.364 ( -1.146 -1.636 -3.831) 4.320 4.550 ( 0.706 0.662 0.843) 1.283 4.618 ( 0.024 -0.808 0.296) 0.861 4.734 ( 2.349 -0.695 3.880) 4.588 4.934 ( -2.020 -1.896 -2.983) 4.071 5.107 ( -0.230 -0.995 1.129) 1.522 5.141 ( -0.259 -0.737 0.036) 0.782 5.163 ( -0.208 -1.008 0.346) 1.085 5.218 ( -1.322 -2.172 0.947) 2.714 5.281 ( -0.329 0.041 -0.906) 0.965 5.298 ( -0.456 -0.257 -0.772) 0.933 5.332 ( 0.459 0.613 0.156) 0.781 5.353 ( 0.442 1.026 -0.687) 1.312 ======================= Grid point 67 (27/54) ======================= q-point: ( 0.40 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 7.984 9.156 5.598) 13.376 1.043 ( 7.849 8.742 5.150) 12.827 1.136 ( -9.580 5.942 -0.849) 11.305 1.203 ( -4.272 6.045 0.067) 7.402 1.260 ( -3.259 3.498 1.423) 4.988 1.307 ( -3.874 0.949 -2.657) 4.792 1.407 ( 4.696 8.855 -2.709) 10.383 1.524 ( -6.060 8.963 -3.260) 11.299 1.738 ( 4.381 7.221 -0.143) 8.447 1.754 ( 3.428 13.984 -0.151) 14.399 1.796 ( 0.508 5.593 1.675) 5.861 1.830 ( 1.921 9.487 -1.198) 9.753 1.858 ( -2.624 7.519 2.583) 8.373 1.904 ( -2.612 8.222 0.335) 8.634 1.966 ( 0.740 2.860 -1.707) 3.411 1.997 ( -2.024 4.389 -1.948) 5.211 2.077 ( 9.777 16.433 4.813) 19.718 2.207 ( -0.986 4.779 2.260) 5.377 2.234 ( 2.450 4.718 4.407) 6.905 2.322 ( -6.583 8.516 3.230) 11.238 2.393 ( 1.850 -1.143 1.265) 2.516 2.417 ( -0.389 -0.766 -1.620) 1.834 2.525 ( 0.920 1.907 -1.360) 2.516 2.564 ( -2.850 4.215 -0.328) 5.098 2.655 ( 1.949 -1.402 -0.927) 2.574 2.688 ( 2.598 -0.328 2.022) 3.309 2.707 ( 0.536 -0.677 -2.879) 3.006 2.771 ( -2.043 0.425 1.525) 2.585 2.851 ( -0.130 6.238 -3.618) 7.212 2.878 ( -2.737 4.440 -2.988) 6.011 2.928 ( 2.155 2.620 -4.804) 5.881 2.966 ( -1.405 0.771 -3.212) 3.589 3.109 ( 3.415 4.839 -5.316) 7.958 3.145 ( 0.154 3.753 -2.956) 4.780 3.283 ( 0.514 0.280 1.440) 1.554 3.325 ( -3.263 0.654 -0.185) 3.333 3.722 ( 0.990 -0.788 1.819) 2.216 3.763 ( -3.152 -0.638 -0.300) 3.230 3.852 ( 1.963 2.320 3.710) 4.796 3.883 ( -1.194 1.819 1.212) 2.490 3.936 ( -0.022 -1.047 4.461) 4.582 3.961 ( -2.202 0.508 4.779) 5.286 4.080 ( 1.493 -1.299 0.208) 1.990 4.096 ( 0.191 -1.409 -1.842) 2.327 4.199 ( 3.131 -1.629 -1.251) 3.745 4.249 ( -1.620 -0.742 -0.694) 1.912 4.308 ( 0.768 0.527 -0.570) 1.092 4.334 ( -1.675 -0.868 -2.825) 3.397 4.575 ( 1.573 -0.522 1.983) 2.584 4.605 ( -1.207 -1.351 2.174) 2.830 4.799 ( 3.757 -0.620 0.715) 3.874 4.875 ( -3.599 -1.236 -1.294) 4.020 5.110 ( 0.581 -1.046 0.626) 1.351 5.127 ( -0.962 -1.079 0.624) 1.574 5.168 ( 0.668 -0.881 -0.513) 1.219 5.189 ( -1.382 -1.101 -0.142) 1.773 5.280 ( 0.156 0.154 -0.052) 0.225 5.287 ( -0.490 0.276 -0.074) 0.567 5.345 ( 0.680 0.699 -0.423) 1.063 5.355 ( -0.232 0.942 -0.726) 1.212 ======================= Grid point 70 (28/54) ======================= q-point: ( 0.00 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.000 11.846 -0.531) 11.858 1.188 ( 0.000 11.464 1.161) 11.523 1.319 ( 0.000 6.541 -3.786) 7.558 1.347 ( 0.000 1.425 -7.698) 7.829 1.438 ( 0.000 1.167 -0.018) 1.167 1.579 ( 0.000 5.307 -4.330) 6.849 1.610 ( 0.000 3.848 8.172) 9.033 1.674 ( 0.000 7.126 4.336) 8.342 1.764 ( 0.000 5.511 1.242) 5.649 1.778 ( 0.000 1.617 -1.048) 1.927 1.800 ( 0.000 3.888 -3.241) 5.062 1.951 ( 0.000 1.807 -1.130) 2.131 1.984 ( 0.000 2.922 2.975) 4.170 2.057 ( 0.000 3.310 0.934) 3.440 2.136 ( 0.000 7.334 -0.132) 7.335 2.179 ( 0.000 3.567 1.802) 3.997 2.184 ( 0.000 2.499 -3.679) 4.447 2.248 ( 0.000 3.568 -2.402) 4.302 2.322 ( 0.000 -0.181 3.832) 3.836 2.344 ( 0.000 16.703 9.520) 19.226 2.409 ( 0.000 1.952 2.609) 3.259 2.432 ( 0.000 1.895 4.072) 4.491 2.533 ( 0.000 -3.004 -1.068) 3.188 2.582 ( 0.000 2.396 -0.434) 2.435 2.652 ( 0.000 6.178 -2.071) 6.516 2.706 ( 0.000 2.177 -1.996) 2.954 2.842 ( 0.000 2.216 1.329) 2.584 2.853 ( 0.000 -1.804 -3.004) 3.504 2.903 ( 0.000 7.904 -7.713) 11.044 2.919 ( 0.000 2.627 -1.620) 3.087 3.047 ( 0.000 4.779 -2.614) 5.447 3.099 ( 0.000 10.749 -6.078) 12.349 3.218 ( 0.000 6.411 0.314) 6.419 3.253 ( 0.000 11.204 3.416) 11.713 3.347 ( 0.000 5.550 2.327) 6.018 3.422 ( 0.000 1.176 -1.128) 1.629 3.711 ( 0.000 -0.928 3.966) 4.073 3.823 ( 0.000 0.696 5.546) 5.589 3.855 ( 0.000 -4.321 -1.051) 4.447 3.898 ( 0.000 -1.483 1.081) 1.836 3.935 ( 0.000 2.394 -0.851) 2.540 3.994 ( 0.000 0.137 -3.795) 3.798 4.053 ( 0.000 0.708 2.473) 2.572 4.066 ( 0.000 2.630 1.460) 3.008 4.101 ( 0.000 -1.054 -1.660) 1.967 4.284 ( 0.000 -0.732 1.711) 1.861 4.296 ( 0.000 -0.845 -1.873) 2.055 4.346 ( 0.000 -1.019 -2.624) 2.814 4.570 ( 0.000 1.458 1.099) 1.826 4.636 ( 0.000 1.795 -1.326) 2.232 4.692 ( 0.000 -0.214 4.839) 4.843 4.910 ( 0.000 -1.978 -3.861) 4.338 5.088 ( 0.000 -1.422 1.987) 2.443 5.119 ( 0.000 -2.185 -0.556) 2.255 5.121 ( 0.000 -3.573 1.172) 3.760 5.175 ( 0.000 -2.336 0.684) 2.434 5.277 ( 0.000 -0.578 -0.627) 0.853 5.289 ( 0.000 -0.522 -1.434) 1.526 5.340 ( 0.000 -0.105 0.105) 0.148 5.355 ( 0.000 -0.087 -0.332) 0.343 ======================= Grid point 71 (29/54) ======================= q-point: ( 0.20 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.502 11.365 1.996) 11.550 1.172 ( -0.015 10.584 0.649) 10.604 1.292 ( -0.430 4.465 -3.971) 5.991 1.396 ( -1.823 4.785 -1.035) 5.223 1.417 ( 0.373 2.772 -5.756) 6.400 1.509 ( -6.181 4.566 4.348) 8.829 1.532 ( -4.748 6.752 -2.655) 8.670 1.706 ( 3.086 3.762 4.254) 6.463 1.755 ( -1.711 4.360 -1.898) 5.054 1.800 ( 2.826 3.177 1.550) 4.526 1.848 ( 3.431 2.623 -1.902) 4.719 1.938 ( -0.251 -0.081 3.136) 3.147 2.016 ( 1.550 3.891 -0.908) 4.285 2.049 ( -1.389 4.583 -0.311) 4.799 2.125 ( -1.527 2.836 1.926) 3.753 2.159 ( -1.509 9.929 -2.076) 10.256 2.204 ( 2.429 3.819 -3.351) 5.632 2.268 ( 2.027 1.242 -1.078) 2.611 2.333 ( 1.030 -0.518 3.999) 4.162 2.375 ( 1.385 10.002 4.831) 11.193 2.414 ( 1.429 4.593 5.127) 7.030 2.461 ( 1.830 2.026 4.274) 5.072 2.547 ( 1.704 0.771 0.258) 1.888 2.603 ( 2.353 1.042 0.330) 2.594 2.655 ( 0.304 6.545 -2.165) 6.901 2.702 ( -0.660 1.220 -1.994) 2.429 2.800 ( -3.015 1.608 0.652) 3.478 2.846 ( -1.316 3.359 -2.510) 4.395 2.910 ( 0.548 5.258 -6.768) 8.588 2.927 ( 0.560 1.978 -1.731) 2.687 3.043 ( -0.397 4.872 -2.362) 5.429 3.091 ( -1.250 9.758 -2.468) 10.143 3.223 ( 0.750 7.498 -1.778) 7.743 3.258 ( 0.527 10.215 1.622) 10.357 3.336 ( -0.837 4.778 2.301) 5.369 3.412 ( -0.992 2.278 -1.047) 2.696 3.707 ( -0.172 -0.286 2.897) 2.916 3.804 ( -1.865 -1.150 0.988) 2.404 3.872 ( 1.370 -1.052 2.396) 2.953 3.892 ( -0.504 -0.822 0.502) 1.087 3.916 ( -0.714 1.920 0.689) 2.161 4.030 ( 2.092 -0.525 -0.869) 2.325 4.041 ( -1.678 2.062 -0.652) 2.737 4.060 ( 0.488 0.501 2.016) 2.134 4.118 ( 1.504 -1.225 -1.006) 2.185 4.264 ( -1.544 -1.016 -0.028) 1.849 4.302 ( 0.248 -0.812 -0.725) 1.116 4.337 ( -0.883 -0.985 -2.384) 2.726 4.572 ( 0.176 1.426 1.367) 1.984 4.617 ( -1.224 0.836 1.247) 1.937 4.729 ( 2.843 0.340 2.028) 3.509 4.896 ( -1.403 -1.632 -3.279) 3.923 5.082 ( -0.340 -1.625 1.640) 2.334 5.111 ( -0.813 -3.036 1.310) 3.405 5.125 ( 0.432 -2.251 -0.622) 2.375 5.170 ( -0.537 -2.261 0.189) 2.331 5.277 ( 0.149 -0.197 -0.419) 0.486 5.296 ( 0.356 -0.265 -1.326) 1.399 5.335 ( -0.069 -0.337 0.482) 0.593 5.361 ( 0.215 -0.325 -0.620) 0.732 ======================= Grid point 72 (30/54) ======================= q-point: ( 0.40 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 3.884 9.615 4.265) 11.213 1.216 ( 2.139 6.913 -2.058) 7.523 1.281 ( -2.993 8.095 -0.050) 8.630 1.317 ( -1.679 4.370 2.667) 5.388 1.344 ( -2.808 5.228 0.192) 5.938 1.385 ( -6.333 6.934 -1.829) 9.567 1.558 ( 4.634 6.297 -3.627) 8.619 1.656 ( -4.742 4.694 -3.769) 7.663 1.822 ( 3.824 2.415 2.382) 5.112 1.855 ( 1.278 2.089 1.450) 2.846 1.905 ( 3.509 0.705 0.915) 3.694 1.955 ( 2.255 1.065 1.532) 2.927 1.997 ( -3.217 0.194 -1.370) 3.501 2.019 ( -3.587 3.908 0.119) 5.306 2.085 ( 0.786 8.180 -2.113) 8.485 2.126 ( -2.227 8.712 -2.653) 9.375 2.273 ( 3.436 4.162 -2.262) 5.852 2.308 ( 0.665 2.591 -0.248) 2.687 2.356 ( 1.140 -0.655 3.417) 3.661 2.376 ( -0.745 2.918 1.018) 3.179 2.457 ( 2.067 4.720 6.635) 8.401 2.480 ( -0.027 1.154 4.559) 4.703 2.596 ( 3.021 2.826 -0.798) 4.213 2.655 ( -0.734 2.070 -3.635) 4.247 2.667 ( 0.419 -0.224 1.930) 1.988 2.688 ( 1.044 6.491 0.936) 6.640 2.747 ( -0.222 6.290 0.294) 6.301 2.805 ( -2.947 5.763 0.096) 6.474 2.922 ( 0.647 2.797 -5.489) 6.194 2.932 ( -0.199 2.068 -3.184) 3.802 3.036 ( -0.048 5.933 -1.417) 6.100 3.053 ( -1.830 8.234 0.025) 8.435 3.245 ( 1.167 6.735 -1.276) 6.954 3.265 ( -0.435 7.982 -1.305) 8.100 3.336 ( 1.499 5.161 0.750) 5.427 3.380 ( -2.170 4.463 -0.963) 5.055 3.716 ( 1.188 0.474 0.674) 1.446 3.755 ( -2.560 0.120 -0.935) 2.728 3.885 ( 0.217 0.219 2.155) 2.177 3.892 ( -0.263 -1.089 1.868) 2.178 3.929 ( 2.409 1.959 2.568) 4.030 3.988 ( -3.007 2.021 2.104) 4.190 4.064 ( 0.887 -0.614 0.123) 1.085 4.071 ( 0.223 -0.951 -0.752) 1.232 4.164 ( 2.986 -1.639 -1.196) 3.610 4.223 ( -2.541 -1.561 -1.207) 3.216 4.306 ( 0.274 -0.808 -0.862) 1.213 4.317 ( -0.853 -0.864 -1.551) 1.970 4.579 ( 0.588 0.993 1.981) 2.293 4.595 ( -0.925 0.556 2.244) 2.490 4.792 ( 3.237 0.072 -0.067) 3.239 4.854 ( -2.718 -0.759 -1.790) 3.342 5.081 ( 0.301 -2.082 1.277) 2.461 5.093 ( -0.820 -2.622 1.260) 3.023 5.136 ( 0.752 -1.934 -0.769) 2.213 5.154 ( -0.921 -1.989 -0.529) 2.254 5.284 ( 0.497 0.176 -0.086) 0.534 5.294 ( -0.461 0.289 -0.384) 0.666 5.345 ( 0.812 -0.775 -0.178) 1.136 5.359 ( -0.453 -0.614 -0.636) 0.993 ======================= Grid point 75 (31/54) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.000 7.989 -4.389) 9.116 1.323 ( 0.000 1.980 -2.379) 3.095 1.373 ( 0.000 0.639 -3.395) 3.454 1.402 ( 0.000 4.187 -4.063) 5.834 1.527 ( 0.000 5.491 3.277) 6.395 1.716 ( 0.000 7.018 5.258) 8.770 1.719 ( 0.000 3.897 0.874) 3.994 1.780 ( 0.000 3.178 -0.898) 3.303 1.826 ( 0.000 6.466 2.294) 6.860 1.847 ( 0.000 -0.437 -4.461) 4.482 1.871 ( 0.000 4.063 -0.180) 4.067 1.936 ( 0.000 0.367 -1.021) 1.085 1.993 ( 0.000 0.830 4.861) 4.931 2.045 ( 0.000 -2.395 0.770) 2.516 2.197 ( 0.000 -1.749 0.560) 1.837 2.210 ( 0.000 -0.013 2.715) 2.715 2.212 ( 0.000 -0.551 -4.706) 4.738 2.271 ( 0.000 -2.853 -1.960) 3.461 2.311 ( 0.000 0.423 2.980) 3.010 2.413 ( 0.000 -5.234 0.052) 5.235 2.476 ( 0.000 1.700 5.400) 5.661 2.492 ( 0.000 4.416 1.380) 4.627 2.547 ( 0.000 0.856 2.670) 2.804 2.627 ( 0.000 2.210 -1.988) 2.972 2.747 ( 0.000 0.329 0.090) 0.341 2.825 ( 0.000 1.150 -2.137) 2.427 2.859 ( 0.000 1.835 -3.489) 3.942 2.952 ( 0.000 15.309 2.557) 15.521 3.011 ( 0.000 3.303 -7.553) 8.244 3.036 ( 0.000 7.397 -0.007) 7.397 3.165 ( 0.000 7.278 -0.352) 7.287 3.265 ( 0.000 5.361 2.496) 5.914 3.398 ( 0.000 -1.271 -0.075) 1.273 3.417 ( 0.000 11.126 -5.241) 12.298 3.508 ( 0.000 9.001 1.460) 9.119 3.522 ( 0.000 10.852 2.434) 11.121 3.693 ( 0.000 -0.500 3.353) 3.390 3.789 ( 0.000 -2.511 1.046) 2.720 3.810 ( 0.000 -2.058 3.686) 4.222 3.868 ( 0.000 -1.398 1.486) 2.040 3.999 ( 0.000 3.334 -0.714) 3.409 4.013 ( 0.000 1.719 -2.886) 3.360 4.054 ( 0.000 -0.453 0.809) 0.927 4.081 ( 0.000 -0.786 -1.204) 1.438 4.141 ( 0.000 4.147 -1.249) 4.331 4.256 ( 0.000 -1.712 1.928) 2.579 4.263 ( 0.000 -1.991 -4.130) 4.585 4.325 ( 0.000 -1.434 -1.181) 1.858 4.613 ( 0.000 2.931 2.162) 3.643 4.689 ( 0.000 3.325 -0.925) 3.452 4.711 ( 0.000 2.136 3.237) 3.878 4.877 ( 0.000 -1.271 -3.338) 3.572 5.026 ( 0.000 -5.297 0.945) 5.381 5.045 ( 0.000 -4.585 -0.038) 4.585 5.049 ( 0.000 -2.385 2.410) 3.391 5.129 ( 0.000 -2.657 -0.563) 2.716 5.269 ( 0.000 -0.268 -0.439) 0.514 5.273 ( 0.000 -0.780 -0.607) 0.989 5.332 ( 0.000 -0.572 -0.030) 0.573 5.342 ( 0.000 -0.964 -0.321) 1.016 ======================= Grid point 76 (32/54) ======================= q-point: ( 0.20 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 0.675 5.025 -3.117) 5.951 1.315 ( -0.335 7.169 -1.394) 7.311 1.380 ( 0.887 3.027 -2.607) 4.093 1.446 ( 1.293 3.166 -1.836) 3.882 1.539 ( 2.096 4.790 -1.799) 5.529 1.595 ( -7.088 4.261 3.561) 9.004 1.688 ( -4.674 7.338 -4.609) 9.846 1.781 ( -1.718 2.399 2.593) 3.928 1.821 ( 1.347 3.102 2.412) 4.154 1.864 ( 1.897 2.739 0.323) 3.347 1.892 ( 1.495 2.033 -2.595) 3.620 1.941 ( 0.015 2.125 3.933) 4.471 2.001 ( -0.241 -0.795 0.767) 1.130 2.099 ( 4.184 -1.343 0.707) 4.451 2.146 ( -3.813 0.266 1.302) 4.038 2.218 ( 2.080 -2.236 0.492) 3.093 2.241 ( 0.266 -2.637 -2.358) 3.547 2.274 ( 0.747 -0.123 -1.994) 2.133 2.305 ( -0.085 -1.181 4.123) 4.290 2.408 ( -0.676 -4.148 0.478) 4.230 2.490 ( 0.751 2.876 2.792) 4.078 2.499 ( 0.868 2.660 3.272) 4.305 2.561 ( 1.220 -0.673 0.851) 1.633 2.642 ( 1.267 1.464 0.575) 2.020 2.723 ( -1.795 1.109 -2.047) 2.940 2.807 ( -1.456 2.361 -1.494) 3.151 2.873 ( 0.795 0.222 -3.827) 3.915 2.955 ( -0.655 8.923 -0.837) 8.986 3.010 ( 1.019 9.255 -4.230) 10.227 3.045 ( 0.540 7.138 -1.223) 7.262 3.171 ( 0.708 8.160 0.733) 8.224 3.257 ( -0.724 5.700 2.665) 6.333 3.384 ( -0.691 1.865 -1.013) 2.232 3.438 ( 1.386 8.957 -2.685) 9.453 3.489 ( -2.352 9.869 2.487) 10.445 3.513 ( -0.056 8.123 1.128) 8.201 3.716 ( 1.702 1.373 1.823) 2.847 3.777 ( -0.498 -1.491 1.700) 2.315 3.834 ( 1.633 -2.239 2.389) 3.659 3.873 ( 0.293 -1.188 1.268) 1.762 3.986 ( -0.581 3.669 -0.873) 3.816 4.031 ( 0.891 0.559 -0.882) 1.373 4.050 ( -0.278 -0.236 -0.581) 0.686 4.079 ( -0.305 -0.739 -0.836) 1.157 4.128 ( -0.686 3.340 -0.888) 3.523 4.235 ( -1.592 -1.466 -0.495) 2.220 4.270 ( 0.248 -2.053 -1.779) 2.728 4.313 ( -1.030 -1.568 -1.084) 2.167 4.614 ( 0.145 2.974 2.143) 3.669 4.658 ( -1.581 3.142 1.280) 3.743 4.753 ( 2.633 2.038 0.799) 3.424 4.871 ( -0.672 -0.902 -2.929) 3.138 5.021 ( -0.373 -5.140 1.122) 5.274 5.030 ( -0.825 -3.508 1.362) 3.852 5.066 ( 0.995 -3.328 0.590) 3.524 5.123 ( -0.545 -2.693 -0.645) 2.823 5.274 ( 0.454 -0.149 -0.307) 0.568 5.284 ( 0.885 -0.792 -0.728) 1.393 5.324 ( -0.553 -0.561 0.244) 0.824 5.343 ( -0.104 -1.160 -0.488) 1.262 ======================= Grid point 77 (33/54) ======================= q-point: ( 0.40 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 1.384 8.168 -0.367) 8.292 1.340 ( 1.438 5.416 -2.447) 6.115 1.401 ( 0.930 5.744 -0.327) 5.828 1.443 ( -0.462 4.575 1.754) 4.922 1.469 ( -2.897 6.816 1.095) 7.487 1.537 ( -5.078 6.505 -3.800) 9.085 1.658 ( 3.528 2.268 -6.050) 7.362 1.730 ( -3.064 2.142 -4.786) 6.073 1.860 ( 1.762 2.366 5.166) 5.949 1.886 ( -0.584 1.598 2.604) 3.111 1.929 ( 2.729 1.777 0.218) 3.264 1.963 ( 2.557 0.550 3.208) 4.139 1.979 ( -1.482 -0.543 -0.573) 1.680 2.053 ( -5.018 0.621 2.689) 5.727 2.169 ( 2.507 0.116 -0.535) 2.566 2.211 ( -1.764 -0.246 -1.714) 2.472 2.281 ( 2.326 -3.442 2.112) 4.660 2.302 ( 0.303 -2.697 2.486) 3.680 2.322 ( 2.675 -1.890 0.042) 3.276 2.378 ( -2.294 -2.769 -0.022) 3.596 2.503 ( 0.720 2.520 1.849) 3.207 2.513 ( 0.046 1.700 2.725) 3.212 2.592 ( 1.985 -1.591 0.400) 2.575 2.639 ( -2.164 -1.806 2.885) 4.033 2.720 ( 2.082 3.696 -3.388) 5.429 2.770 ( -2.297 3.017 -1.349) 4.024 2.889 ( 1.113 0.892 -4.585) 4.802 2.922 ( -1.996 2.785 -4.506) 5.661 3.042 ( 1.246 10.273 -2.607) 10.672 3.052 ( 0.094 7.920 -2.047) 8.181 3.198 ( 1.905 9.637 2.856) 10.231 3.235 ( -1.524 7.565 3.047) 8.297 3.384 ( 0.941 4.537 0.247) 4.640 3.423 ( -2.594 8.232 2.000) 8.859 3.480 ( 1.443 7.984 -0.839) 8.157 3.505 ( -0.840 7.790 0.343) 7.842 3.749 ( 1.443 2.380 0.139) 2.787 3.769 ( -0.553 0.709 1.060) 1.390 3.863 ( 1.028 -1.562 1.330) 2.295 3.874 ( -0.181 -0.897 0.559) 1.072 3.988 ( 1.112 3.058 0.285) 3.267 4.023 ( -1.687 0.751 0.775) 2.003 4.052 ( 0.364 -0.384 -1.423) 1.518 4.062 ( -0.851 -0.087 -0.103) 0.861 4.144 ( 2.116 0.304 -1.005) 2.362 4.194 ( -2.465 -0.969 -1.151) 2.888 4.275 ( 0.426 -2.034 -1.204) 2.402 4.290 ( -1.061 -1.842 -0.977) 2.340 4.620 ( 0.431 3.060 2.062) 3.715 4.633 ( -0.910 3.135 1.849) 3.752 4.805 ( 2.435 1.237 -0.494) 2.775 4.847 ( -1.648 0.115 -1.826) 2.462 5.015 ( -0.178 -4.638 1.317) 4.824 5.017 ( -0.385 -3.934 1.426) 4.202 5.087 ( 1.078 -3.023 -0.243) 3.219 5.108 ( -0.939 -2.783 -0.650) 3.008 5.286 ( 0.689 0.018 -0.133) 0.702 5.296 ( -0.085 -0.077 -0.512) 0.525 5.320 ( 0.498 -1.311 0.055) 1.403 5.335 ( -0.696 -1.400 -0.500) 1.642 ======================= Grid point 80 (34/54) ======================= q-point: ( 0.00 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.000 0.490 -2.325) 2.376 1.351 ( 0.000 -0.431 -1.644) 1.700 1.453 ( 0.000 3.591 -5.558) 6.618 1.472 ( 0.000 1.754 -3.629) 4.031 1.625 ( 0.000 3.988 3.895) 5.575 1.686 ( 0.000 -2.436 4.062) 4.737 1.809 ( 0.000 -1.718 -0.740) 1.871 1.814 ( 0.000 -1.363 2.027) 2.443 1.902 ( 0.000 6.008 -0.943) 6.082 1.938 ( 0.000 4.164 -5.924) 7.241 1.977 ( 0.000 4.731 1.671) 5.017 1.985 ( 0.000 5.087 1.053) 5.195 2.036 ( 0.000 3.016 -1.701) 3.463 2.047 ( 0.000 2.178 4.348) 4.863 2.123 ( 0.000 -6.789 -1.626) 6.981 2.133 ( 0.000 -4.126 0.149) 4.129 2.196 ( 0.000 -1.148 2.044) 2.344 2.212 ( 0.000 -2.765 2.708) 3.870 2.289 ( 0.000 -1.504 0.833) 1.720 2.301 ( 0.000 -3.848 1.155) 4.017 2.502 ( 0.000 1.091 3.188) 3.370 2.528 ( 0.000 -1.361 1.835) 2.285 2.576 ( 0.000 3.234 2.074) 3.842 2.632 ( 0.000 -1.931 2.244) 2.960 2.776 ( 0.000 3.057 -5.179) 6.014 2.839 ( 0.000 -2.488 -5.261) 5.820 2.888 ( 0.000 4.162 -3.781) 5.623 2.974 ( 0.000 -3.422 -5.947) 6.862 3.189 ( 0.000 6.686 1.735) 6.907 3.236 ( 0.000 6.218 -1.495) 6.395 3.320 ( 0.000 -1.576 1.174) 1.965 3.326 ( 0.000 0.121 0.467) 0.482 3.395 ( 0.000 10.901 3.981) 11.606 3.562 ( 0.000 -0.407 -0.016) 0.407 3.672 ( 0.000 5.697 -1.602) 5.918 3.691 ( 0.000 3.967 0.948) 4.079 3.701 ( 0.000 0.746 4.996) 5.051 3.738 ( 0.000 -2.321 3.299) 4.034 3.765 ( 0.000 0.372 3.134) 3.156 3.824 ( 0.000 -3.078 1.375) 3.372 4.043 ( 0.000 0.322 -0.498) 0.593 4.043 ( 0.000 0.022 -0.181) 0.183 4.058 ( 0.000 1.910 -1.475) 2.413 4.074 ( 0.000 0.103 -1.893) 1.896 4.208 ( 0.000 1.164 -2.140) 2.436 4.224 ( 0.000 -1.450 -3.715) 3.988 4.237 ( 0.000 1.201 -0.794) 1.440 4.283 ( 0.000 -2.380 -2.029) 3.127 4.702 ( 0.000 5.650 1.989) 5.990 4.765 ( 0.000 3.465 -0.148) 3.468 4.773 ( 0.000 2.960 2.085) 3.621 4.825 ( 0.000 -4.927 -0.046) 4.927 4.934 ( 0.000 -2.676 0.320) 2.695 4.947 ( 0.000 -4.093 -0.110) 4.094 5.010 ( 0.000 -0.063 0.959) 0.962 5.059 ( 0.000 -3.713 -0.681) 3.775 5.263 ( 0.000 -0.145 -0.246) 0.286 5.264 ( 0.000 -0.173 -0.298) 0.345 5.322 ( 0.000 -0.242 -0.138) 0.279 5.325 ( 0.000 -0.550 -0.210) 0.589 ======================= Grid point 81 (35/54) ======================= q-point: ( 0.20 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 2.417 2.041 -2.022) 3.755 1.389 ( 3.216 -0.292 -1.212) 3.450 1.463 ( 1.256 4.423 -5.054) 6.832 1.505 ( 2.782 0.867 -4.802) 5.617 1.602 ( -1.919 2.526 3.390) 4.643 1.642 ( -3.798 -0.217 2.832) 4.743 1.775 ( -4.110 1.213 -3.367) 5.450 1.803 ( -1.847 -0.723 -0.167) 1.991 1.904 ( 0.292 2.609 -1.356) 2.955 1.924 ( -0.607 2.799 -3.993) 4.914 1.944 ( 0.262 4.981 4.153) 6.491 2.000 ( 0.163 3.078 -0.580) 3.137 2.023 ( -1.631 1.320 4.808) 5.246 2.100 ( 3.132 1.571 1.171) 3.694 2.124 ( -0.385 -4.644 -0.670) 4.708 2.148 ( 1.375 -3.461 1.758) 4.118 2.160 ( -1.491 -0.659 4.490) 4.777 2.230 ( 1.253 -3.429 1.537) 3.962 2.278 ( -0.703 -0.784 0.896) 1.383 2.314 ( 0.404 -3.870 0.430) 3.914 2.516 ( 1.147 0.856 2.239) 2.657 2.537 ( 0.822 -1.204 1.117) 1.837 2.568 ( -0.714 2.972 1.988) 3.646 2.623 ( -0.944 -2.369 2.951) 3.901 2.779 ( 0.480 3.610 -5.836) 6.879 2.843 ( 0.458 -2.050 -5.831) 6.198 2.877 ( -1.056 3.465 -3.428) 4.987 2.954 ( -1.803 -3.120 -5.692) 6.736 3.194 ( 0.532 6.602 1.050) 6.706 3.232 ( -0.380 6.263 -1.471) 6.444 3.312 ( -0.615 -1.590 1.024) 1.989 3.318 ( -0.702 -0.056 0.374) 0.797 3.433 ( 3.408 10.309 4.004) 11.573 3.578 ( 1.367 0.390 0.680) 1.576 3.645 ( -2.283 4.568 2.907) 5.876 3.665 ( -0.760 4.360 -1.475) 4.665 3.744 ( 1.983 0.189 4.825) 5.220 3.750 ( 1.204 0.392 2.315) 2.638 3.789 ( 2.015 -0.664 1.357) 2.519 3.831 ( 0.588 -2.994 1.129) 3.253 4.033 ( -0.445 0.366 0.065) 0.579 4.047 ( -0.260 -0.196 -0.949) 1.003 4.054 ( -0.185 1.334 -1.095) 1.736 4.067 ( -0.662 0.293 -1.431) 1.603 4.195 ( -0.962 2.111 -2.450) 3.374 4.214 ( -0.927 -0.430 -2.509) 2.709 4.234 ( -0.327 -0.527 -1.593) 1.709 4.270 ( -1.240 -2.464 -1.998) 3.406 4.704 ( 0.195 5.636 1.905) 5.952 4.741 ( -1.184 4.560 1.203) 4.863 4.797 ( 1.204 0.748 0.711) 1.586 4.825 ( -0.007 -4.717 0.029) 4.718 4.932 ( 0.176 -1.996 0.617) 2.096 4.962 ( 0.941 -2.736 -0.618) 2.959 5.004 ( -0.410 -0.918 1.048) 1.452 5.052 ( -0.658 -3.831 -0.681) 3.946 5.271 ( 0.610 -0.090 -0.243) 0.663 5.272 ( 0.759 -0.273 -0.285) 0.856 5.316 ( -0.494 -0.095 -0.073) 0.509 5.322 ( -0.328 -0.700 -0.277) 0.821 ======================= Grid point 82 (36/54) ======================= q-point: ( 0.40 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 3.922 3.793 -1.583) 5.681 1.462 ( 3.268 2.331 -0.531) 4.049 1.505 ( 0.597 5.153 -4.206) 6.678 1.531 ( 0.819 3.698 1.630) 4.123 1.557 ( -3.330 1.088 0.201) 3.509 1.611 ( 2.952 -1.638 -4.595) 5.702 1.658 ( -5.401 1.827 -4.984) 7.573 1.726 ( -5.288 -2.550 -5.289) 7.902 1.931 ( 1.701 1.538 1.069) 2.530 1.933 ( 1.545 2.276 2.231) 3.542 1.961 ( 0.368 2.345 0.057) 2.374 1.985 ( -2.066 0.954 2.792) 3.602 2.012 ( 1.531 4.254 4.163) 6.146 2.067 ( -3.528 1.700 5.676) 6.896 2.133 ( 1.011 -5.059 2.591) 5.773 2.150 ( -0.458 -4.937 2.697) 5.644 2.212 ( 3.151 0.127 1.673) 3.570 2.254 ( -0.615 -0.168 2.168) 2.260 2.271 ( 1.357 -3.036 -0.313) 3.340 2.305 ( -1.244 -3.692 0.054) 3.897 2.538 ( 0.865 0.964 0.958) 1.610 2.552 ( -0.645 1.885 1.158) 2.305 2.560 ( 1.354 -1.193 1.309) 2.229 2.594 ( -1.803 -2.145 2.442) 3.717 2.801 ( 1.686 3.827 -5.219) 6.688 2.839 ( -1.706 3.471 -4.156) 5.678 2.870 ( 1.372 -2.268 -5.608) 6.203 2.910 ( -2.318 -2.617 -5.632) 6.629 3.208 ( 0.726 6.526 -0.192) 6.569 3.222 ( -0.616 6.468 -1.143) 6.597 3.302 ( -0.278 -1.419 0.728) 1.619 3.304 ( -0.508 -0.762 0.436) 1.015 3.514 ( 4.121 8.827 3.915) 10.499 3.585 ( -2.436 6.128 4.051) 7.739 3.618 ( 0.981 2.465 0.092) 2.655 3.644 ( -1.224 3.038 -0.019) 3.276 3.774 ( 1.038 1.126 3.789) 4.087 3.777 ( 0.883 0.931 2.970) 3.235 3.827 ( 1.408 -2.078 -0.225) 2.520 3.840 ( 0.074 -2.744 0.196) 2.752 4.030 ( 0.237 0.497 0.071) 0.555 4.040 ( -0.362 1.064 -0.717) 1.333 4.047 ( -0.470 -0.388 -0.830) 1.030 4.051 ( -0.643 -0.171 -0.647) 0.928 4.182 ( -0.106 2.579 -2.356) 3.495 4.193 ( -1.007 1.023 -2.108) 2.551 4.230 ( 0.114 -2.145 -1.943) 2.897 4.243 ( -1.166 -2.608 -1.977) 3.474 4.710 ( 0.427 5.532 1.734) 5.813 4.722 ( -0.760 5.223 1.528) 5.495 4.816 ( 0.610 -2.204 0.393) 2.320 4.823 ( -0.188 -3.977 0.200) 3.986 4.944 ( 0.979 -0.059 0.576) 1.138 4.965 ( -0.812 0.671 -0.041) 1.054 5.009 ( 1.042 -4.101 0.132) 4.233 5.033 ( -1.137 -4.121 -0.549) 4.310 5.286 ( 0.836 0.067 -0.167) 0.855 5.291 ( 0.948 -0.398 -0.349) 1.086 5.304 ( -0.675 -0.113 -0.035) 0.685 5.311 ( -0.777 -0.787 -0.303) 1.147 ======================= Grid point 110 (37/54) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 0.000 -9.156) 9.156 0.557 ( 0.000 0.000 9.156) 9.156 0.740 ( 0.000 0.000 -14.431) 14.431 0.740 ( 0.000 0.000 14.431) 14.431 1.271 ( 0.000 0.000 -0.683) 0.683 1.271 ( 0.000 0.000 0.683) 0.683 1.337 ( 0.000 0.000 -4.214) 4.214 1.337 ( 0.000 0.000 4.214) 4.214 1.457 ( 0.000 0.000 -5.837) 5.837 1.457 ( 0.000 0.000 5.837) 5.837 1.574 ( 0.000 0.000 -11.395) 11.395 1.574 ( 0.000 0.000 11.395) 11.395 1.720 ( 0.000 0.000 -1.881) 1.881 1.720 ( 0.000 0.000 1.881) 1.881 1.830 ( 0.000 0.000 -11.414) 11.414 1.830 ( 0.000 0.000 11.414) 11.414 1.921 ( 0.000 0.000 -14.666) 14.666 1.921 ( 0.000 0.000 14.666) 14.666 2.239 ( 0.000 0.000 -10.964) 10.964 2.239 ( 0.000 0.000 10.964) 10.964 2.369 ( 0.000 0.000 -6.757) 6.757 2.369 ( 0.000 0.000 6.757) 6.757 2.446 ( 0.000 0.000 -0.371) 0.371 2.446 ( 0.000 0.000 0.371) 0.371 2.605 ( 0.000 0.000 -2.711) 2.711 2.605 ( 0.000 0.000 2.711) 2.711 2.609 ( 0.000 0.000 -1.398) 1.398 2.609 ( 0.000 0.000 1.398) 1.398 2.869 ( 0.000 0.000 -5.756) 5.756 2.869 ( 0.000 0.000 5.756) 5.756 2.900 ( 0.000 0.000 -4.599) 4.599 2.900 ( 0.000 0.000 4.599) 4.599 2.998 ( 0.000 0.000 -0.337) 0.337 2.998 ( 0.000 0.000 0.337) 0.337 3.346 ( 0.000 0.000 -4.421) 4.421 3.346 ( 0.000 0.000 4.421) 4.421 3.742 ( 0.000 0.000 -0.521) 0.521 3.742 ( 0.000 0.000 0.521) 0.521 3.922 ( 0.000 0.000 -5.679) 5.679 3.922 ( 0.000 0.000 5.679) 5.679 4.041 ( 0.000 0.000 -6.006) 6.006 4.041 ( 0.000 0.000 6.006) 6.006 4.106 ( 0.000 0.000 -3.092) 3.092 4.106 ( 0.000 0.000 3.092) 3.092 4.245 ( 0.000 0.000 -0.354) 0.354 4.245 ( 0.000 0.000 0.354) 0.354 4.296 ( 0.000 0.000 -11.416) 11.416 4.296 ( 0.000 0.000 11.416) 11.416 4.555 ( 0.000 0.000 -2.142) 2.142 4.555 ( 0.000 0.000 2.142) 2.142 4.901 ( 0.000 0.000 -6.179) 6.179 4.901 ( 0.000 0.000 6.179) 6.179 5.162 ( 0.000 0.000 -0.076) 0.076 5.162 ( 0.000 0.000 0.076) 0.076 5.190 ( 0.000 0.000 -2.583) 2.583 5.190 ( 0.000 0.000 2.583) 2.583 5.292 ( 0.000 0.000 -0.018) 0.018 5.292 ( 0.000 0.000 0.018) 0.018 5.366 ( 0.000 0.000 -0.243) 0.243 5.366 ( 0.000 0.000 0.243) 0.243 ======================= Grid point 112 (38/54) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 8.331 0.000 -6.875) 10.801 0.653 ( 8.331 0.000 6.875) 10.801 0.786 ( 5.035 0.000 -13.408) 14.322 0.786 ( 5.035 0.000 13.408) 14.322 1.226 ( -4.003 0.000 -2.775) 4.871 1.226 ( -4.003 0.000 2.775) 4.871 1.361 ( 1.873 0.000 -3.785) 4.223 1.361 ( 1.873 0.000 3.785) 4.223 1.395 ( -8.185 0.000 -4.990) 9.586 1.395 ( -8.185 0.000 4.990) 9.586 1.596 ( 4.666 0.000 -9.851) 10.900 1.596 ( 4.666 0.000 9.851) 10.900 1.693 ( -2.423 0.000 -2.040) 3.167 1.693 ( -2.423 0.000 2.040) 3.167 1.858 ( -0.253 0.000 -5.378) 5.384 1.858 ( -0.253 0.000 5.378) 5.384 1.952 ( 5.186 0.000 -9.486) 10.811 1.952 ( 5.186 0.000 9.486) 10.811 2.262 ( 1.262 0.000 -5.609) 5.749 2.262 ( 1.262 0.000 5.609) 5.749 2.350 ( -1.225 0.000 -8.765) 8.850 2.350 ( -1.225 0.000 8.765) 8.850 2.464 ( 1.594 0.000 -0.566) 1.691 2.464 ( 1.594 0.000 0.566) 1.691 2.601 ( -0.731 0.000 -1.310) 1.500 2.601 ( -0.731 0.000 1.310) 1.500 2.620 ( 0.704 0.000 -3.908) 3.970 2.620 ( 0.704 0.000 3.908) 3.970 2.823 ( -3.779 0.000 -8.108) 8.945 2.823 ( -3.779 0.000 8.108) 8.945 2.900 ( -0.559 0.000 -4.767) 4.800 2.900 ( -0.559 0.000 4.767) 4.800 2.998 ( 0.697 0.000 -1.720) 1.855 2.998 ( 0.697 0.000 1.720) 1.855 3.353 ( 0.301 0.000 -3.230) 3.244 3.353 ( 0.301 0.000 3.230) 3.244 3.743 ( 0.039 0.000 -0.422) 0.424 3.743 ( 0.039 0.000 0.422) 0.424 3.860 ( -4.272 0.000 -2.873) 5.148 3.860 ( -4.272 0.000 2.873) 5.148 4.061 ( 1.097 0.000 -3.067) 3.258 4.061 ( 1.097 0.000 3.067) 3.258 4.138 ( 2.630 0.000 -4.231) 4.982 4.138 ( 2.630 0.000 4.231) 4.982 4.245 ( 0.040 0.000 -0.286) 0.289 4.245 ( 0.040 0.000 0.286) 0.289 4.280 ( -1.337 0.000 -10.146) 10.234 4.280 ( -1.337 0.000 10.146) 10.234 4.594 ( 3.171 0.000 -3.382) 4.636 4.594 ( 3.171 0.000 3.382) 4.636 4.892 ( -0.806 0.000 -5.561) 5.619 4.892 ( -0.806 0.000 5.561) 5.619 5.162 ( -0.062 0.000 -0.060) 0.086 5.162 ( -0.062 0.000 0.060) 0.086 5.183 ( -0.680 0.000 -2.436) 2.529 5.183 ( -0.680 0.000 2.436) 2.529 5.292 ( 0.002 0.000 -0.014) 0.014 5.292 ( 0.002 0.000 0.014) 0.014 5.337 ( -2.339 0.000 -0.951) 2.525 5.337 ( -2.339 0.000 0.951) 2.525 ======================= Grid point 114 (39/54) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 7.201 0.000 -3.196) 7.879 0.829 ( 7.201 0.000 3.196) 7.879 0.946 ( 10.389 0.000 -9.766) 14.259 0.946 ( 10.389 0.000 9.766) 14.259 1.127 ( -4.834 0.000 -2.321) 5.362 1.127 ( -4.834 0.000 2.321) 5.362 1.181 ( -11.802 0.000 -7.368) 13.913 1.181 ( -11.802 0.000 7.368) 13.913 1.398 ( 1.368 0.000 -1.871) 2.318 1.398 ( 1.368 0.000 1.871) 2.318 1.643 ( -1.831 0.000 -1.292) 2.241 1.643 ( -1.831 0.000 1.292) 2.241 1.688 ( 2.864 0.000 -2.741) 3.965 1.688 ( 2.864 0.000 2.741) 3.965 1.840 ( -0.692 0.000 -3.602) 3.668 1.840 ( -0.692 0.000 3.602) 3.668 2.098 ( 8.016 0.000 -17.791) 19.513 2.098 ( 8.016 0.000 17.791) 19.513 2.233 ( -4.376 0.000 -10.810) 11.662 2.233 ( -4.376 0.000 10.810) 11.662 2.360 ( 1.731 0.000 -5.540) 5.804 2.360 ( 1.731 0.000 5.540) 5.804 2.498 ( 1.324 0.000 -0.513) 1.420 2.498 ( 1.324 0.000 0.513) 1.420 2.583 ( -3.116 0.000 -1.343) 3.393 2.583 ( -1.770 0.000 0.090) 1.772 2.583 ( -1.549 0.000 0.253) 1.569 2.583 ( -2.500 0.000 1.000) 2.693 2.785 ( 0.505 0.000 -4.630) 4.658 2.785 ( 0.505 0.000 4.630) 4.658 2.872 ( -1.659 0.000 -3.029) 3.453 2.872 ( -1.659 0.000 3.029) 3.453 3.026 ( 1.269 0.000 -1.015) 1.625 3.026 ( 1.269 0.000 1.015) 1.625 3.350 ( -0.350 0.000 -1.101) 1.155 3.350 ( -0.350 0.000 1.101) 1.155 3.743 ( 0.024 0.000 -0.162) 0.164 3.743 ( 0.024 0.000 0.162) 0.164 3.794 ( -1.781 0.000 -0.709) 1.917 3.794 ( -1.781 0.000 0.709) 1.917 4.077 ( 0.457 0.000 -0.765) 0.891 4.077 ( 0.457 0.000 0.765) 0.891 4.193 ( 2.450 0.000 -5.288) 5.828 4.193 ( 2.450 0.000 5.288) 5.828 4.246 ( 0.024 0.000 -0.109) 0.112 4.246 ( 0.024 0.000 0.109) 0.112 4.248 ( -1.746 0.000 -7.477) 7.678 4.248 ( -1.746 0.000 7.477) 7.678 4.651 ( 1.823 0.000 -1.887) 2.623 4.651 ( 1.823 0.000 1.887) 2.623 4.874 ( -0.718 0.000 -2.652) 2.748 4.874 ( -0.718 0.000 2.652) 2.748 5.160 ( -0.038 0.000 -0.022) 0.044 5.160 ( -0.038 0.000 0.022) 0.044 5.169 ( -0.502 0.000 -1.177) 1.280 5.169 ( -0.502 0.000 1.177) 1.280 5.292 ( 0.001 0.000 -0.005) 0.005 5.292 ( 0.001 0.000 0.005) 0.005 5.298 ( -1.124 0.000 -0.790) 1.374 5.298 ( -1.124 0.000 0.790) 1.374 ======================= Grid point 120 (40/54) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 13.847 -1.028) 13.885 0.770 ( 0.000 13.847 1.028) 13.885 0.842 ( 0.000 9.854 -2.785) 10.240 0.842 ( 0.000 9.854 2.785) 10.240 1.348 ( 0.000 2.977 -4.643) 5.515 1.348 ( 0.000 2.977 4.643) 5.515 1.406 ( 0.000 11.141 -0.246) 11.143 1.406 ( 0.000 11.141 0.246) 11.143 1.505 ( 0.000 2.562 -0.163) 2.567 1.505 ( 0.000 2.562 0.163) 2.567 1.628 ( 0.000 4.638 -9.432) 10.511 1.628 ( 0.000 4.638 9.432) 10.511 1.757 ( 0.000 4.351 -3.223) 5.414 1.757 ( 0.000 4.351 3.223) 5.414 1.916 ( 0.000 6.803 -6.761) 9.591 1.916 ( 0.000 6.803 6.761) 9.591 1.968 ( 0.000 5.955 -16.823) 17.846 1.968 ( 0.000 5.955 16.823) 17.846 2.227 ( 0.000 -0.919 -8.998) 9.044 2.227 ( 0.000 -0.919 8.998) 9.044 2.369 ( 0.000 0.283 -6.202) 6.208 2.369 ( 0.000 0.283 6.202) 6.208 2.473 ( 0.000 1.998 -0.313) 2.023 2.473 ( 0.000 1.998 0.313) 2.023 2.582 ( 0.000 -0.394 -1.473) 1.524 2.582 ( 0.000 -0.394 1.473) 1.524 2.624 ( 0.000 0.391 -0.352) 0.526 2.624 ( 0.000 0.391 0.352) 0.526 2.887 ( 0.000 -0.371 -4.500) 4.515 2.887 ( 0.000 -0.371 4.500) 4.515 2.941 ( 0.000 3.231 -3.694) 4.907 2.941 ( 0.000 3.231 3.694) 4.907 2.996 ( 0.000 1.925 -0.059) 1.926 2.996 ( 0.000 1.925 0.059) 1.926 3.333 ( 0.000 -0.885 -3.981) 4.078 3.333 ( 0.000 -0.885 3.981) 4.078 3.791 ( 0.000 3.827 -1.873) 4.260 3.791 ( 0.000 3.827 1.873) 4.260 3.909 ( 0.000 -1.202 -5.655) 5.781 3.909 ( 0.000 -1.202 5.655) 5.781 4.007 ( 0.000 -3.031 -5.112) 5.943 4.007 ( 0.000 -3.031 5.112) 5.943 4.095 ( 0.000 -0.816 -2.418) 2.552 4.095 ( 0.000 -0.816 2.418) 2.552 4.243 ( 0.000 -0.899 -4.642) 4.728 4.243 ( 0.000 -0.899 4.642) 4.728 4.295 ( 0.000 0.516 -6.020) 6.042 4.295 ( 0.000 0.516 6.020) 6.042 4.556 ( 0.000 0.223 -2.192) 2.203 4.556 ( 0.000 0.223 2.192) 2.203 4.885 ( 0.000 -1.409 -6.053) 6.215 4.885 ( 0.000 -1.409 6.053) 6.215 5.151 ( 0.000 -0.810 -0.176) 0.829 5.151 ( 0.000 -0.810 0.176) 0.829 5.205 ( 0.000 1.018 -2.805) 2.984 5.205 ( 0.000 1.018 2.805) 2.984 5.307 ( 0.000 1.147 -0.060) 1.149 5.307 ( 0.000 1.147 0.060) 1.149 5.334 ( 0.000 -2.506 -0.661) 2.591 5.334 ( 0.000 -2.506 0.661) 2.591 ======================= Grid point 122 (41/54) ======================= q-point: ( 0.20 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 3.601 10.080 -9.828) 14.531 0.807 ( 3.601 10.080 9.828) 14.531 0.899 ( 5.644 10.519 -8.518) 14.665 0.899 ( 5.644 10.519 8.518) 14.665 1.316 ( -3.761 5.707 -3.257) 7.571 1.316 ( -3.761 5.707 3.257) 7.571 1.376 ( -4.620 2.714 -1.949) 5.701 1.376 ( -4.620 2.714 1.949) 5.701 1.468 ( -0.790 8.422 -0.417) 8.469 1.468 ( -0.790 8.422 0.417) 8.469 1.675 ( 4.043 5.277 -6.298) 9.157 1.675 ( 4.043 5.277 6.298) 9.157 1.751 ( -1.025 5.560 -0.417) 5.669 1.751 ( -1.025 5.560 0.417) 5.669 1.903 ( -1.685 4.357 -3.423) 5.791 1.903 ( -1.685 4.357 3.423) 5.791 2.005 ( 4.542 5.825 -14.502) 16.275 2.005 ( 4.542 5.825 14.502) 16.275 2.254 ( 1.749 -0.298 -4.110) 4.477 2.254 ( 1.749 -0.298 4.110) 4.477 2.341 ( -1.862 -0.126 -6.830) 7.080 2.341 ( -1.862 -0.126 6.830) 7.080 2.491 ( 1.364 1.841 -1.099) 2.541 2.491 ( 1.364 1.841 1.099) 2.541 2.575 ( -0.201 -0.003 -1.792) 1.803 2.575 ( -0.201 -0.003 1.792) 1.803 2.671 ( 3.488 1.967 -1.641) 4.328 2.671 ( 3.488 1.967 1.641) 4.328 2.864 ( -5.247 2.937 -6.509) 8.861 2.864 ( -5.247 2.937 6.509) 8.861 2.888 ( -1.093 -0.807 -4.063) 4.284 2.888 ( -1.093 -0.807 4.063) 4.284 3.010 ( 0.861 2.022 -1.967) 2.949 3.010 ( 0.861 2.022 1.967) 2.949 3.336 ( 0.090 -1.185 -3.041) 3.265 3.336 ( 0.090 -1.185 3.041) 3.265 3.786 ( -0.573 3.072 -1.318) 3.392 3.786 ( -0.573 3.072 1.318) 3.392 3.857 ( -3.314 -0.060 -1.997) 3.869 3.857 ( -3.314 -0.060 1.997) 3.869 4.030 ( 1.203 -2.755 -2.242) 3.750 4.030 ( 1.203 -2.755 2.242) 3.750 4.123 ( 2.411 -1.129 -3.519) 4.413 4.123 ( 2.411 -1.129 3.519) 4.413 4.238 ( -0.512 -1.229 -5.374) 5.536 4.238 ( -0.512 -1.229 5.374) 5.536 4.284 ( -0.805 0.816 -4.265) 4.417 4.284 ( -0.805 0.816 4.265) 4.417 4.588 ( 2.672 -0.368 -2.907) 3.965 4.588 ( 2.672 -0.368 2.907) 3.965 4.878 ( -0.742 -1.333 -5.392) 5.604 4.878 ( -0.742 -1.333 5.392) 5.604 5.149 ( -0.148 -0.877 -0.694) 1.128 5.149 ( -0.148 -0.877 0.694) 1.128 5.197 ( -0.873 0.830 -2.366) 2.655 5.197 ( -0.873 0.830 2.366) 2.655 5.303 ( -0.569 0.005 -0.244) 0.619 5.303 ( -0.569 0.005 0.244) 0.619 5.321 ( -0.758 -0.391 -0.880) 1.226 5.321 ( -0.758 -0.391 0.880) 1.226 ======================= Grid point 124 (42/54) ======================= q-point: ( 0.40 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 5.536 5.910 -6.334) 10.281 0.910 ( 5.536 5.910 6.334) 10.281 1.040 ( 7.061 7.481 -5.727) 11.774 1.040 ( 7.061 7.481 5.727) 11.774 1.195 ( -6.958 4.162 -1.817) 8.309 1.195 ( -6.958 4.162 1.817) 8.309 1.251 ( -5.801 7.619 -2.331) 9.856 1.251 ( -5.801 7.619 2.331) 9.856 1.485 ( 1.101 8.494 -1.144) 8.642 1.485 ( 1.101 8.494 1.144) 8.642 1.712 ( -1.164 6.526 -0.594) 6.656 1.712 ( -1.164 6.526 0.594) 6.656 1.756 ( 2.047 5.714 -3.383) 6.948 1.756 ( 2.047 5.714 3.383) 6.948 1.874 ( -0.812 3.036 -2.264) 3.873 1.874 ( -0.812 3.036 2.264) 3.873 2.125 ( 6.354 2.834 -15.639) 17.117 2.125 ( 6.354 2.834 15.639) 17.117 2.232 ( -3.865 0.446 -7.368) 8.332 2.232 ( -3.865 0.446 7.368) 8.332 2.349 ( 2.020 0.630 -3.986) 4.513 2.349 ( 2.020 0.630 3.986) 4.513 2.499 ( -0.734 0.441 -1.195) 1.470 2.499 ( -0.734 0.441 1.195) 1.470 2.598 ( 3.046 2.893 -1.886) 4.606 2.598 ( 3.046 2.893 1.886) 4.606 2.688 ( -4.333 5.875 -1.992) 7.567 2.688 ( -4.333 5.875 1.992) 7.567 2.787 ( 0.921 0.263 -4.341) 4.446 2.787 ( 0.921 0.263 4.341) 4.446 2.861 ( -1.763 -0.623 -3.389) 3.870 2.861 ( -1.763 -0.623 3.389) 3.870 3.028 ( 0.710 0.722 -1.193) 1.564 3.028 ( 0.710 0.722 1.193) 1.564 3.332 ( -0.325 -1.348 -1.109) 1.775 3.332 ( -0.325 -1.348 1.109) 1.775 3.766 ( -0.966 0.523 -0.695) 1.300 3.766 ( -0.966 0.523 0.695) 1.300 3.817 ( -0.662 3.012 -0.299) 3.098 3.817 ( -0.662 3.012 0.299) 3.098 4.046 ( 0.407 -2.774 -0.575) 2.862 4.046 ( 0.407 -2.774 0.575) 2.862 4.175 ( 2.413 -1.405 -4.739) 5.501 4.175 ( 2.413 -1.405 4.739) 5.501 4.218 ( -1.560 -1.690 -6.014) 6.439 4.218 ( -1.560 -1.690 6.014) 6.439 4.273 ( -0.247 1.171 -1.137) 1.651 4.273 ( -0.247 1.171 1.137) 1.651 4.637 ( 1.591 -1.112 -1.610) 2.522 4.637 ( 1.591 -1.112 1.610) 2.522 4.861 ( -0.641 -1.141 -2.509) 2.830 4.861 ( -0.641 -1.141 2.509) 2.830 5.149 ( 0.255 -0.956 -0.837) 1.296 5.149 ( 0.255 -0.956 0.837) 1.296 5.174 ( -1.030 0.441 -1.131) 1.592 5.174 ( -1.030 0.441 1.131) 1.592 5.289 ( -0.462 -0.498 -0.326) 0.754 5.289 ( -0.462 -0.498 0.326) 0.754 5.314 ( -0.083 1.542 -0.234) 1.562 5.314 ( -0.083 1.542 0.234) 1.562 ======================= Grid point 130 (43/54) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 0.000 11.520 -6.662) 13.308 1.018 ( 0.000 11.520 6.662) 13.308 1.048 ( 0.000 7.496 -11.197) 13.474 1.048 ( 0.000 7.496 11.197) 13.474 1.423 ( 0.000 2.074 -1.603) 2.621 1.423 ( 0.000 2.074 1.603) 2.621 1.584 ( 0.000 7.751 -3.309) 8.428 1.584 ( 0.000 7.751 3.309) 8.428 1.655 ( 0.000 6.803 -1.872) 7.056 1.655 ( 0.000 6.803 1.872) 7.056 1.754 ( 0.000 9.524 -3.717) 10.224 1.754 ( 0.000 9.524 3.717) 10.224 1.880 ( 0.000 7.521 -8.263) 11.173 1.880 ( 0.000 7.521 8.263) 11.173 2.038 ( 0.000 4.510 -1.091) 4.640 2.038 ( 0.000 4.510 1.091) 4.640 2.192 ( 0.000 5.191 -12.783) 13.797 2.192 ( 0.000 5.191 12.783) 13.797 2.229 ( 0.000 9.311 -5.638) 10.885 2.229 ( 0.000 9.311 5.638) 10.885 2.399 ( 0.000 3.024 -4.853) 5.718 2.399 ( 0.000 3.024 4.853) 5.718 2.520 ( 0.000 2.544 -2.788) 3.774 2.520 ( 0.000 2.544 2.788) 3.774 2.606 ( 0.000 2.432 -1.761) 3.003 2.606 ( 0.000 2.432 1.761) 3.003 2.627 ( 0.000 0.766 -1.755) 1.914 2.627 ( 0.000 0.766 1.755) 1.914 2.880 ( 0.000 -0.181 -3.291) 3.296 2.880 ( 0.000 -0.181 3.291) 3.296 2.944 ( 0.000 0.095 -0.970) 0.974 2.944 ( 0.000 0.095 0.970) 0.974 3.126 ( 0.000 7.632 -1.480) 7.774 3.126 ( 0.000 7.632 1.480) 7.774 3.330 ( 0.000 1.091 -3.307) 3.482 3.330 ( 0.000 1.091 3.307) 3.482 3.858 ( 0.000 0.173 -5.394) 5.396 3.858 ( 0.000 0.173 5.394) 5.396 3.882 ( 0.000 0.632 -1.844) 1.949 3.882 ( 0.000 0.632 1.844) 1.949 3.937 ( 0.000 -3.173 -3.327) 4.598 3.937 ( 0.000 -3.173 3.327) 4.598 4.081 ( 0.000 -0.385 -1.595) 1.641 4.081 ( 0.000 -0.385 1.595) 1.641 4.209 ( 0.000 -1.869 -7.648) 7.873 4.209 ( 0.000 -1.869 7.648) 7.873 4.315 ( 0.000 0.991 -1.860) 2.107 4.315 ( 0.000 0.991 1.860) 2.107 4.568 ( 0.000 1.023 -1.917) 2.173 4.568 ( 0.000 1.023 1.917) 2.173 4.848 ( 0.000 -2.058 -5.747) 6.104 4.848 ( 0.000 -2.058 5.747) 6.104 5.134 ( 0.000 -0.835 -0.366) 0.912 5.134 ( 0.000 -0.835 0.366) 0.912 5.213 ( 0.000 -0.909 -2.797) 2.941 5.213 ( 0.000 -0.909 2.797) 2.941 5.280 ( 0.000 -1.643 -1.006) 1.926 5.280 ( 0.000 -1.643 1.006) 1.926 5.337 ( 0.000 1.040 -0.338) 1.093 5.337 ( 0.000 1.040 0.338) 1.093 ======================= Grid point 132 (44/54) ======================= q-point: ( 0.20 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.707 10.859 -7.565) 13.253 1.023 ( 0.707 10.859 7.565) 13.253 1.087 ( 3.628 6.439 -9.747) 12.232 1.087 ( 3.628 6.439 9.747) 12.232 1.373 ( -4.489 2.020 -0.366) 4.936 1.373 ( -4.489 2.020 0.366) 4.936 1.519 ( -4.493 7.874 -5.221) 10.462 1.519 ( -4.493 7.874 5.221) 10.462 1.713 ( 2.426 10.706 -1.554) 11.087 1.713 ( 2.426 10.706 1.554) 11.087 1.765 ( 2.507 5.760 -2.204) 6.657 1.765 ( 2.507 5.760 2.204) 6.657 1.891 ( 0.732 7.292 -5.286) 9.036 1.891 ( 0.732 7.292 5.286) 9.036 2.011 ( -2.598 4.941 -1.283) 5.728 2.011 ( -2.598 4.941 1.283) 5.728 2.172 ( 0.229 5.628 -9.811) 11.313 2.172 ( 0.229 5.628 9.811) 11.313 2.291 ( 2.776 6.674 -5.257) 8.938 2.291 ( 2.776 6.674 5.257) 8.938 2.385 ( 0.186 5.237 -4.382) 6.831 2.385 ( 0.186 5.237 4.382) 6.831 2.538 ( 1.362 2.830 -3.806) 4.934 2.538 ( 1.362 2.830 3.806) 4.934 2.597 ( -0.019 2.154 -2.070) 2.988 2.597 ( -0.019 2.154 2.070) 2.988 2.690 ( 4.740 0.223 -3.463) 5.875 2.690 ( 4.740 0.223 3.463) 5.875 2.868 ( -1.821 -0.366 -2.863) 3.413 2.868 ( -1.821 -0.366 2.863) 3.413 2.914 ( -2.347 1.993 -2.815) 4.172 2.914 ( -2.347 1.993 2.815) 4.172 3.112 ( -1.222 7.049 -2.459) 7.565 3.112 ( -1.222 7.049 2.459) 7.565 3.326 ( -0.415 0.680 -2.648) 2.765 3.326 ( -0.415 0.680 2.648) 2.765 3.807 ( -3.294 -1.097 -2.951) 4.556 3.807 ( -3.294 -1.097 2.951) 4.556 3.884 ( 0.299 2.320 -1.783) 2.941 3.884 ( 0.299 2.320 1.783) 2.941 3.966 ( 1.380 -2.805 -1.868) 3.642 3.966 ( 1.380 -2.805 1.868) 3.642 4.101 ( 1.830 -0.940 -2.668) 3.369 4.101 ( 1.830 -0.940 2.668) 3.369 4.203 ( -0.663 -1.831 -7.329) 7.584 4.203 ( -0.663 -1.831 7.329) 7.584 4.305 ( -0.790 0.932 -1.499) 1.934 4.305 ( -0.790 0.932 1.499) 1.934 4.587 ( 1.577 0.359 -2.153) 2.693 4.587 ( 1.577 0.359 2.153) 2.693 4.843 ( -0.452 -1.842 -5.002) 5.350 4.843 ( -0.452 -1.842 5.002) 5.350 5.131 ( -0.173 -0.806 -0.865) 1.195 5.131 ( -0.173 -0.806 0.865) 1.195 5.198 ( -1.338 -1.133 -2.210) 2.821 5.198 ( -1.338 -1.133 2.210) 2.821 5.281 ( 0.084 -0.804 -0.718) 1.081 5.281 ( 0.084 -0.804 0.718) 1.081 5.339 ( 0.204 0.947 -0.503) 1.092 5.339 ( 0.204 0.947 0.503) 1.092 ======================= Grid point 134 (45/54) ======================= q-point: ( 0.40 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 1.796 7.453 -4.956) 9.129 1.052 ( 1.796 7.453 4.956) 9.129 1.166 ( 2.514 5.221 -4.291) 7.211 1.166 ( 2.514 5.221 4.291) 7.211 1.292 ( -1.508 4.670 -2.541) 5.526 1.292 ( -1.508 4.670 2.541) 5.526 1.413 ( -5.187 6.911 -5.932) 10.482 1.413 ( -5.187 6.911 5.932) 10.482 1.744 ( 1.062 14.549 -0.240) 14.589 1.744 ( 1.062 14.549 0.240) 14.589 1.836 ( 2.975 3.887 -0.740) 4.950 1.836 ( 2.975 3.887 0.740) 4.950 1.901 ( 0.458 6.397 -1.653) 6.623 1.901 ( 0.458 6.397 1.653) 6.623 1.947 ( -3.158 4.389 -1.888) 5.727 1.947 ( -3.158 4.389 1.888) 5.727 2.205 ( 2.370 3.457 -6.381) 7.634 2.205 ( 2.370 3.457 6.381) 7.634 2.280 ( -2.267 5.452 -3.693) 6.965 2.280 ( -2.267 5.452 3.693) 6.965 2.451 ( 4.343 8.713 -3.048) 10.201 2.451 ( 4.343 8.713 3.048) 10.201 2.536 ( -1.813 3.531 -3.584) 5.348 2.536 ( -1.813 3.531 3.584) 5.348 2.629 ( 2.725 -0.483 -0.759) 2.870 2.629 ( 2.725 -0.483 0.759) 2.870 2.781 ( 0.600 -0.295 -5.115) 5.158 2.781 ( 0.600 -0.295 5.115) 5.158 2.802 ( -0.149 4.268 -1.568) 4.549 2.802 ( -0.149 4.268 1.568) 4.549 2.871 ( -2.536 2.108 -4.495) 5.575 2.871 ( -2.536 2.108 4.495) 5.575 3.089 ( -0.702 5.640 -1.578) 5.898 3.089 ( -0.702 5.640 1.578) 5.898 3.316 ( -0.380 0.275 -1.017) 1.120 3.316 ( -0.380 0.275 1.017) 1.120 3.757 ( -1.366 -0.956 -0.905) 1.897 3.757 ( -1.366 -0.956 0.905) 1.897 3.891 ( 0.261 3.288 -0.698) 3.371 3.891 ( 0.261 3.288 0.698) 3.371 3.980 ( 0.177 -3.152 -0.834) 3.266 3.980 ( 0.177 -3.152 0.834) 3.266 4.144 ( 2.112 -1.550 -3.908) 4.705 4.144 ( 2.112 -1.550 3.908) 4.705 4.182 ( -1.415 -1.564 -5.886) 6.252 4.182 ( -1.415 -1.564 5.886) 6.252 4.292 ( -0.389 0.642 -0.575) 0.946 4.292 ( -0.389 0.642 0.575) 0.946 4.616 ( 0.956 -0.674 -1.138) 1.632 4.616 ( 0.956 -0.674 1.138) 1.632 4.833 ( -0.357 -1.388 -2.193) 2.620 4.833 ( -0.357 -1.388 2.193) 2.620 5.131 ( 0.162 -0.739 -0.834) 1.126 5.131 ( 0.162 -0.739 0.834) 1.126 5.170 ( -1.051 -1.134 -1.104) 1.899 5.170 ( -1.051 -1.134 1.104) 1.899 5.283 ( 0.081 -0.006 -0.239) 0.252 5.283 ( 0.081 -0.006 0.239) 0.252 5.342 ( 0.086 0.916 -0.269) 0.958 5.342 ( 0.086 0.916 0.269) 0.958 ======================= Grid point 140 (46/54) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 0.000 5.394 -6.919) 8.773 1.174 ( 0.000 5.394 6.919) 8.773 1.236 ( 0.000 8.285 -3.221) 8.889 1.236 ( 0.000 8.285 3.221) 8.889 1.475 ( 0.000 4.551 -3.683) 5.855 1.475 ( 0.000 4.551 3.683) 5.855 1.719 ( 0.000 4.872 -3.628) 6.075 1.719 ( 0.000 4.872 3.628) 6.075 1.751 ( 0.000 3.730 -1.362) 3.971 1.751 ( 0.000 3.730 1.362) 3.971 1.879 ( 0.000 2.651 -7.290) 7.757 1.879 ( 0.000 2.651 7.290) 7.757 2.061 ( 0.000 2.626 -3.591) 4.449 2.061 ( 0.000 2.626 3.591) 4.449 2.111 ( 0.000 6.141 -3.301) 6.972 2.111 ( 0.000 6.141 3.301) 6.972 2.204 ( 0.000 1.409 -0.952) 1.701 2.204 ( 0.000 1.409 0.952) 1.701 2.393 ( 0.000 1.220 -1.511) 1.942 2.393 ( 0.000 1.220 1.511) 1.942 2.520 ( 0.000 2.191 -1.118) 2.460 2.520 ( 0.000 2.191 1.118) 2.460 2.590 ( 0.000 1.567 -2.416) 2.879 2.590 ( 0.000 1.567 2.416) 2.879 2.651 ( 0.000 10.595 -12.562) 16.433 2.651 ( 0.000 10.595 12.562) 16.433 2.747 ( 0.000 8.083 -4.292) 9.152 2.747 ( 0.000 8.083 4.292) 9.152 2.876 ( 0.000 0.103 -1.606) 1.610 2.876 ( 0.000 0.103 1.606) 1.610 3.004 ( 0.000 6.588 -0.142) 6.589 3.004 ( 0.000 6.588 0.142) 6.589 3.277 ( 0.000 6.669 -1.562) 6.850 3.277 ( 0.000 6.669 1.562) 6.850 3.392 ( 0.000 5.120 -1.535) 5.345 3.392 ( 0.000 5.120 1.535) 5.345 3.814 ( 0.000 -2.073 -3.783) 4.314 3.814 ( 0.000 -2.073 3.783) 4.314 3.889 ( 0.000 -1.522 -2.441) 2.877 3.889 ( 0.000 -1.522 2.441) 2.877 3.929 ( 0.000 2.205 -0.031) 2.206 3.929 ( 0.000 2.205 0.031) 2.206 4.078 ( 0.000 -0.070 -0.749) 0.752 4.078 ( 0.000 -0.070 0.749) 0.752 4.174 ( 0.000 -1.412 -6.569) 6.719 4.174 ( 0.000 -1.412 6.569) 6.719 4.325 ( 0.000 -0.265 -1.510) 1.533 4.325 ( 0.000 -0.265 1.510) 1.533 4.600 ( 0.000 2.086 -1.679) 2.677 4.600 ( 0.000 2.086 1.679) 2.677 4.808 ( 0.000 -1.536 -5.180) 5.403 4.808 ( 0.000 -1.536 5.180) 5.403 5.111 ( 0.000 -1.778 -0.375) 1.817 5.111 ( 0.000 -1.778 0.375) 1.817 5.163 ( 0.000 -3.208 -1.854) 3.705 5.163 ( 0.000 -3.208 1.854) 3.705 5.267 ( 0.000 -0.156 -0.098) 0.185 5.267 ( 0.000 -0.156 0.098) 0.185 5.346 ( 0.000 -0.129 -0.412) 0.431 5.346 ( 0.000 -0.129 0.412) 0.431 ======================= Grid point 142 (47/54) ======================= q-point: ( 0.20 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.872 4.828 -3.660) 6.121 1.186 ( 0.872 4.828 3.660) 6.121 1.248 ( 1.477 9.069 -5.663) 10.793 1.248 ( 1.477 9.069 5.663) 10.793 1.438 ( -2.981 4.666 -3.496) 6.548 1.438 ( -2.981 4.666 3.496) 6.548 1.643 ( -5.561 4.236 -5.986) 9.203 1.643 ( -5.561 4.236 5.986) 9.203 1.804 ( 3.748 2.787 -2.097) 5.120 1.804 ( 3.748 2.787 2.097) 5.120 1.902 ( 1.742 3.492 -6.610) 7.676 1.902 ( 1.742 3.492 6.610) 7.676 2.041 ( -1.420 2.980 -2.574) 4.186 2.041 ( -1.420 2.980 2.574) 4.186 2.107 ( -1.346 5.891 -0.968) 6.120 2.107 ( -1.346 5.891 0.968) 6.120 2.228 ( 2.379 2.780 -2.759) 4.582 2.228 ( 2.379 2.780 2.759) 4.582 2.392 ( -0.052 0.921 -0.967) 1.336 2.392 ( -0.052 0.921 0.967) 1.336 2.528 ( 1.049 2.757 -1.215) 3.190 2.528 ( 1.049 2.757 1.215) 3.190 2.593 ( 0.122 1.115 -2.618) 2.848 2.593 ( 0.122 1.115 2.618) 2.848 2.693 ( 3.307 8.707 -7.966) 12.256 2.693 ( 3.307 8.707 7.966) 12.256 2.744 ( -0.091 6.234 -4.652) 7.779 2.744 ( -0.091 6.234 4.652) 7.779 2.869 ( -0.711 0.944 -2.719) 2.965 2.869 ( -0.711 0.944 2.719) 2.965 3.007 ( 0.239 7.926 -0.477) 7.944 3.007 ( 0.239 7.926 0.477) 7.944 3.267 ( -0.842 7.419 -1.696) 7.657 3.267 ( -0.842 7.419 1.696) 7.657 3.380 ( -1.147 4.828 -1.664) 5.234 3.380 ( -1.147 4.828 1.664) 5.234 3.777 ( -2.472 -1.170 -2.495) 3.702 3.777 ( -2.472 -1.170 2.495) 3.702 3.902 ( 0.851 -0.907 -0.994) 1.592 3.902 ( 0.851 -0.907 0.994) 1.592 3.948 ( 1.190 1.326 -2.564) 3.123 3.948 ( 1.190 1.326 2.564) 3.123 4.084 ( 0.744 -0.750 -1.768) 2.060 4.084 ( 0.744 -0.750 1.768) 2.060 4.170 ( -0.445 -1.298 -6.162) 6.313 4.170 ( -0.445 -1.298 6.162) 6.313 4.314 ( -0.937 -0.275 -1.384) 1.694 4.314 ( -0.937 -0.275 1.384) 1.694 4.606 ( 0.547 1.584 -1.574) 2.299 4.606 ( 0.547 1.584 1.574) 2.299 4.809 ( 0.040 -1.250 -4.344) 4.520 4.809 ( 0.040 -1.250 4.344) 4.520 5.109 ( -0.075 -1.756 -0.870) 1.961 5.109 ( -0.075 -1.756 0.870) 1.961 5.152 ( -1.022 -2.841 -1.816) 3.523 5.152 ( -1.022 -2.841 1.816) 3.523 5.275 ( 0.608 -0.092 -0.435) 0.754 5.275 ( 0.608 -0.092 0.435) 0.754 5.347 ( -0.004 -0.285 -0.601) 0.665 5.347 ( -0.004 -0.285 0.601) 0.665 ======================= Grid point 144 (48/54) ======================= q-point: ( 0.40 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -0.017 6.020 -0.945) 6.094 1.194 ( -0.017 6.020 0.945) 6.094 1.298 ( 2.692 7.603 -3.580) 8.825 1.298 ( 2.692 7.603 3.580) 8.825 1.385 ( -1.792 4.449 -3.150) 5.739 1.385 ( -1.792 4.449 3.150) 5.739 1.537 ( -3.866 5.061 -5.413) 8.358 1.537 ( -3.866 5.061 5.413) 8.358 1.877 ( 2.851 1.094 -1.567) 3.432 1.877 ( 2.851 1.094 1.567) 3.432 1.929 ( 0.421 2.520 -4.346) 5.042 1.929 ( 0.421 2.520 4.346) 5.042 2.020 ( -0.171 4.091 -2.356) 4.724 2.020 ( -0.171 4.091 2.356) 4.724 2.065 ( -2.099 7.273 -1.028) 7.640 2.065 ( -2.099 7.273 1.028) 7.640 2.269 ( 1.022 3.533 -2.166) 4.268 2.269 ( 1.022 3.533 2.166) 4.268 2.398 ( 0.575 2.019 -0.671) 2.204 2.398 ( 0.575 2.019 0.671) 2.204 2.557 ( 1.408 2.491 -1.328) 3.154 2.557 ( 1.408 2.491 1.328) 3.154 2.586 ( -0.773 -1.313 -1.943) 2.469 2.586 ( -0.773 -1.313 1.943) 2.469 2.722 ( -0.131 9.097 -2.535) 9.444 2.722 ( -0.131 9.097 2.535) 9.444 2.777 ( 2.343 0.415 -4.267) 4.885 2.777 ( 2.343 0.415 4.267) 4.885 2.852 ( -0.741 2.964 -2.831) 4.166 2.852 ( -0.741 2.964 2.831) 4.166 3.012 ( 0.179 10.808 -0.725) 10.834 3.012 ( 0.179 10.808 0.725) 10.834 3.250 ( -0.633 9.374 -1.193) 9.470 3.250 ( -0.633 9.374 1.193) 9.470 3.356 ( -0.863 3.674 -0.915) 3.883 3.356 ( -0.863 3.674 0.915) 3.883 3.740 ( -1.030 -0.352 -0.842) 1.376 3.740 ( -1.030 -0.352 0.842) 1.376 3.920 ( 0.858 -1.394 -1.075) 1.958 3.920 ( 0.858 -1.394 1.075) 1.958 3.956 ( -0.297 2.048 -2.230) 3.043 3.956 ( -0.297 2.048 2.230) 3.043 4.106 ( 1.072 -2.087 -1.977) 3.068 4.106 ( 1.072 -2.087 1.977) 3.068 4.158 ( -0.590 -0.827 -3.681) 3.819 4.158 ( -0.590 -0.827 3.681) 3.819 4.296 ( -0.602 -0.388 -0.658) 0.973 4.296 ( -0.602 -0.388 0.658) 0.973 4.616 ( 0.311 0.791 -0.712) 1.109 4.616 ( 0.311 0.791 0.712) 1.109 4.809 ( 0.022 -0.752 -1.759) 1.913 4.809 ( 0.022 -0.752 1.759) 1.913 5.112 ( 0.477 -1.792 -1.385) 2.315 5.112 ( 0.477 -1.792 1.385) 2.315 5.129 ( -1.097 -2.285 -1.664) 3.032 5.129 ( -1.097 -2.285 1.664) 3.032 5.286 ( 0.356 0.147 -0.290) 0.482 5.286 ( 0.356 0.147 0.290) 0.482 5.346 ( -0.032 -0.577 -0.369) 0.685 5.346 ( -0.032 -0.577 0.369) 0.685 ======================= Grid point 150 (49/54) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 0.000 4.226 -1.216) 4.397 1.275 ( 0.000 4.226 1.216) 4.397 1.342 ( 0.000 2.837 -0.673) 2.916 1.342 ( 0.000 2.837 0.673) 2.916 1.625 ( 0.000 8.385 -5.761) 10.173 1.625 ( 0.000 8.385 5.761) 10.173 1.783 ( 0.000 1.820 -0.661) 1.936 1.783 ( 0.000 1.820 0.661) 1.936 1.818 ( 0.000 2.067 -0.804) 2.218 1.818 ( 0.000 2.067 0.804) 2.218 1.914 ( 0.000 2.193 -1.971) 2.948 1.914 ( 0.000 2.193 1.971) 2.948 2.086 ( 0.000 -0.291 -4.667) 4.676 2.086 ( 0.000 -0.291 4.667) 4.676 2.146 ( 0.000 0.584 -6.675) 6.700 2.146 ( 0.000 0.584 6.675) 6.700 2.233 ( 0.000 -0.930 -0.907) 1.299 2.233 ( 0.000 -0.930 0.907) 1.299 2.394 ( 0.000 -2.472 -2.236) 3.333 2.394 ( 0.000 -2.472 2.236) 3.333 2.541 ( 0.000 2.677 -2.668) 3.780 2.541 ( 0.000 2.677 2.668) 3.780 2.586 ( 0.000 -0.138 -0.612) 0.628 2.586 ( 0.000 -0.138 0.612) 0.628 2.786 ( 0.000 -0.790 -1.242) 1.472 2.786 ( 0.000 -0.790 1.242) 1.472 2.840 ( 0.000 1.766 -6.574) 6.807 2.840 ( 0.000 1.766 6.574) 6.807 3.017 ( 0.000 11.443 -2.114) 11.637 3.017 ( 0.000 11.443 2.114) 11.637 3.214 ( 0.000 12.223 -5.027) 13.216 3.214 ( 0.000 12.223 5.027) 13.216 3.379 ( 0.000 3.085 -1.382) 3.381 3.379 ( 0.000 3.085 1.382) 3.381 3.540 ( 0.000 8.278 -0.774) 8.314 3.540 ( 0.000 8.278 0.774) 8.314 3.793 ( 0.000 -0.109 -2.864) 2.866 3.793 ( 0.000 -0.109 2.864) 2.866 3.862 ( 0.000 -1.385 -1.585) 2.105 3.862 ( 0.000 -1.385 1.585) 2.105 3.977 ( 0.000 2.625 -0.650) 2.704 3.977 ( 0.000 2.625 0.650) 2.704 4.070 ( 0.000 -0.854 -0.249) 0.890 4.070 ( 0.000 -0.854 0.249) 0.890 4.156 ( 0.000 -0.250 -3.598) 3.607 4.156 ( 0.000 -0.250 3.598) 3.607 4.300 ( 0.000 -2.117 -1.738) 2.739 4.300 ( 0.000 -2.117 1.738) 2.739 4.658 ( 0.000 3.564 -1.829) 4.005 4.658 ( 0.000 3.564 1.829) 4.005 4.795 ( 0.000 0.429 -3.962) 3.986 4.795 ( 0.000 0.429 3.962) 3.986 5.041 ( 0.000 -4.814 -0.415) 4.832 5.041 ( 0.000 -4.814 0.415) 4.832 5.101 ( 0.000 -2.941 -1.987) 3.549 5.101 ( 0.000 -2.941 1.987) 3.549 5.263 ( 0.000 -0.211 -0.085) 0.228 5.263 ( 0.000 -0.211 0.085) 0.228 5.335 ( 0.000 -0.806 -0.301) 0.861 5.335 ( 0.000 -0.806 0.301) 0.861 ======================= Grid point 152 (50/54) ======================= q-point: ( 0.20 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 0.980 4.494 -1.042) 4.716 1.283 ( 0.980 4.494 1.042) 4.716 1.378 ( 3.057 3.432 -2.227) 5.107 1.378 ( 3.057 3.432 2.227) 5.107 1.572 ( -4.522 7.325 -3.828) 9.421 1.572 ( -4.522 7.325 3.828) 9.421 1.709 ( -4.977 2.555 -5.283) 7.695 1.709 ( -4.977 2.555 5.283) 7.695 1.857 ( 2.324 1.727 -1.209) 3.138 1.857 ( 2.324 1.727 1.209) 3.138 1.939 ( 1.503 1.493 -3.472) 4.067 1.939 ( 1.503 1.493 3.472) 4.067 2.088 ( 0.230 2.200 -3.481) 4.124 2.088 ( 0.230 2.200 3.481) 4.124 2.155 ( 0.344 0.051 -3.671) 3.688 2.155 ( 0.344 0.051 3.671) 3.688 2.252 ( 2.112 -1.495 -0.955) 2.758 2.252 ( 2.112 -1.495 0.955) 2.758 2.383 ( -0.921 -2.435 -2.295) 3.470 2.383 ( -0.921 -2.435 2.295) 3.470 2.543 ( 0.086 1.240 -2.475) 2.770 2.543 ( 0.086 1.240 2.475) 2.770 2.601 ( 1.309 0.781 -3.817) 4.110 2.601 ( 1.309 0.781 3.817) 4.110 2.773 ( -0.875 -1.261 -2.714) 3.118 2.773 ( -0.875 -1.261 2.714) 3.118 2.830 ( -1.083 1.641 -4.588) 4.992 2.830 ( -1.083 1.641 4.588) 4.992 3.018 ( 0.139 10.859 -1.746) 10.999 3.018 ( 0.139 10.859 1.746) 10.999 3.228 ( 1.111 11.301 -4.122) 12.080 3.228 ( 1.111 11.301 4.122) 12.080 3.387 ( 1.071 4.510 -1.948) 5.028 3.387 ( 1.071 4.510 1.948) 5.028 3.529 ( -1.172 8.567 -0.362) 8.654 3.529 ( -1.172 8.567 0.362) 8.654 3.774 ( -1.234 0.838 -2.614) 3.010 3.774 ( -1.234 0.838 2.614) 3.010 3.878 ( 1.029 -1.426 -1.639) 2.404 3.878 ( 1.029 -1.426 1.639) 2.404 3.986 ( 0.873 2.171 -1.541) 2.801 3.986 ( 0.873 2.171 1.541) 2.801 4.066 ( -0.298 -1.050 -0.696) 1.294 4.066 ( -0.298 -1.050 0.696) 1.294 4.151 ( -0.413 -0.411 -3.682) 3.728 4.151 ( -0.413 -0.411 3.682) 3.728 4.290 ( -0.915 -2.082 -1.515) 2.733 4.290 ( -0.915 -2.082 1.515) 2.733 4.656 ( -0.115 3.320 -1.388) 3.600 4.656 ( -0.115 3.320 1.388) 3.600 4.800 ( 0.477 0.599 -3.134) 3.226 4.800 ( 0.477 0.599 3.134) 3.226 5.039 ( -0.150 -4.712 -0.448) 4.735 5.039 ( -0.150 -4.712 0.448) 4.735 5.096 ( -0.401 -2.791 -1.709) 3.297 5.096 ( -0.401 -2.791 1.709) 3.297 5.271 ( 0.708 -0.216 -0.237) 0.777 5.271 ( 0.708 -0.216 0.237) 0.777 5.332 ( -0.290 -0.920 -0.477) 1.076 5.332 ( -0.290 -0.920 0.477) 1.076 ======================= Grid point 154 (51/54) ======================= q-point: ( 0.40 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 1.503 5.605 -0.111) 5.805 1.313 ( 1.503 5.605 0.111) 5.805 1.444 ( 2.591 5.049 -2.471) 6.190 1.444 ( 2.591 5.049 2.471) 6.190 1.484 ( -2.841 5.637 -1.023) 6.395 1.484 ( -2.841 5.637 1.023) 6.395 1.614 ( -3.660 2.214 -4.150) 5.960 1.614 ( -3.660 2.214 4.150) 5.960 1.893 ( 0.983 0.724 -0.913) 1.525 1.893 ( 0.983 0.724 0.913) 1.525 1.962 ( 0.658 1.304 -2.082) 2.543 1.962 ( 0.658 1.304 2.082) 2.543 2.093 ( 0.162 3.587 -3.436) 4.970 2.093 ( 0.162 3.587 3.436) 4.970 2.153 ( -0.291 1.514 -1.384) 2.072 2.153 ( -0.291 1.514 1.384) 2.072 2.303 ( 2.052 -1.444 -1.007) 2.704 2.303 ( 2.052 -1.444 1.007) 2.704 2.363 ( -0.881 -3.652 -1.034) 3.896 2.363 ( -0.881 -3.652 1.034) 3.896 2.542 ( -0.121 -0.042 -1.092) 1.100 2.542 ( -0.121 -0.042 1.092) 1.100 2.626 ( 0.777 1.216 -3.016) 3.343 2.626 ( 0.777 1.216 3.016) 3.343 2.768 ( 0.680 -1.068 -5.603) 5.744 2.768 ( 0.680 -1.068 5.603) 5.744 2.798 ( -1.889 0.754 -4.272) 4.732 2.798 ( -1.889 0.754 4.272) 4.732 3.021 ( 0.090 10.136 -0.665) 10.158 3.021 ( 0.090 10.136 0.665) 10.158 3.244 ( 0.357 8.943 -1.417) 9.061 3.244 ( 0.357 8.943 1.417) 9.061 3.428 ( 2.694 7.165 -2.858) 8.171 3.428 ( 2.694 7.165 2.858) 8.171 3.491 ( -2.487 9.512 -1.993) 10.031 3.491 ( -2.487 9.512 1.993) 10.031 3.756 ( -0.484 1.927 -1.183) 2.312 3.756 ( -0.484 1.927 1.183) 2.312 3.893 ( 0.384 -1.393 -0.737) 1.622 3.893 ( 0.384 -1.393 0.737) 1.622 4.003 ( 0.500 2.208 -1.376) 2.649 4.003 ( 0.500 2.208 1.376) 2.649 4.063 ( 0.004 -1.939 -0.964) 2.166 4.063 ( 0.004 -1.939 0.964) 2.166 4.142 ( -0.340 -0.662 -2.024) 2.156 4.142 ( -0.340 -0.662 2.024) 2.156 4.272 ( -0.617 -2.019 -0.679) 2.218 4.272 ( -0.617 -2.019 0.679) 2.218 4.654 ( -0.063 2.987 -0.483) 3.026 4.654 ( -0.063 2.987 0.483) 3.026 4.809 ( 0.285 0.831 -1.165) 1.459 4.809 ( 0.285 0.831 1.165) 1.459 5.037 ( -0.073 -4.624 -0.255) 4.631 5.037 ( -0.073 -4.624 0.255) 4.631 5.089 ( -0.259 -2.502 -0.732) 2.620 5.089 ( -0.259 -2.502 0.732) 2.620 5.287 ( 0.596 -0.057 -0.271) 0.658 5.287 ( 0.596 -0.057 0.271) 0.658 5.324 ( -0.348 -1.246 -0.386) 1.350 5.324 ( -0.348 -1.246 0.386) 1.350 ======================= Grid point 160 (52/54) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.000 2.138 -2.552) 3.329 1.342 ( 0.000 2.138 2.552) 3.329 1.374 ( 0.000 0.343 -3.305) 3.323 1.374 ( 0.000 0.343 3.305) 3.323 1.737 ( 0.000 1.484 -3.535) 3.834 1.737 ( 0.000 1.484 3.535) 3.834 1.826 ( 0.000 2.389 -3.329) 4.098 1.826 ( 0.000 2.389 3.329) 4.098 1.850 ( 0.000 1.618 -0.880) 1.841 1.850 ( 0.000 1.618 0.880) 1.841 1.992 ( 0.000 3.106 -0.144) 3.109 1.992 ( 0.000 3.106 0.144) 3.109 2.031 ( 0.000 -1.287 -2.570) 2.875 2.031 ( 0.000 -1.287 2.570) 2.875 2.167 ( 0.000 -3.416 -1.285) 3.650 2.167 ( 0.000 -3.416 1.285) 3.650 2.208 ( 0.000 1.957 -1.797) 2.656 2.208 ( 0.000 1.957 1.797) 2.656 2.319 ( 0.000 -3.005 -0.815) 3.114 2.319 ( 0.000 -3.005 0.815) 3.114 2.557 ( 0.000 -0.388 -0.391) 0.551 2.557 ( 0.000 -0.388 0.391) 0.551 2.638 ( 0.000 3.255 -2.710) 4.235 2.638 ( 0.000 3.255 2.710) 4.235 2.739 ( 0.000 -2.452 -2.528) 3.522 2.739 ( 0.000 -2.452 2.528) 3.522 2.848 ( 0.000 -0.404 -2.919) 2.947 2.848 ( 0.000 -0.404 2.919) 2.947 3.215 ( 0.000 7.307 -0.742) 7.345 3.215 ( 0.000 7.307 0.742) 7.345 3.332 ( 0.000 -1.834 -0.023) 1.834 3.332 ( 0.000 -1.834 0.023) 1.834 3.508 ( 0.000 8.667 -5.185) 10.100 3.508 ( 0.000 8.667 5.185) 10.100 3.663 ( 0.000 1.823 -1.687) 2.484 3.663 ( 0.000 1.823 1.687) 2.484 3.796 ( 0.000 0.226 -1.225) 1.246 3.796 ( 0.000 0.226 1.225) 1.246 3.828 ( 0.000 -1.345 -1.541) 2.046 3.828 ( 0.000 -1.345 1.541) 2.046 4.028 ( 0.000 1.668 -0.253) 1.687 4.028 ( 0.000 1.668 0.253) 1.687 4.049 ( 0.000 -0.781 -0.424) 0.888 4.049 ( 0.000 -0.781 0.424) 0.888 4.170 ( 0.000 1.762 -0.031) 1.762 4.170 ( 0.000 1.762 0.031) 1.762 4.241 ( 0.000 -3.207 -1.293) 3.458 4.241 ( 0.000 -3.207 1.293) 3.458 4.746 ( 0.000 4.761 -1.638) 5.035 4.746 ( 0.000 4.761 1.638) 5.035 4.813 ( 0.000 -0.153 -1.243) 1.252 4.813 ( 0.000 -0.153 1.243) 1.252 4.942 ( 0.000 -3.454 -0.360) 3.472 4.942 ( 0.000 -3.454 0.360) 3.472 5.036 ( 0.000 -2.694 -1.254) 2.971 5.036 ( 0.000 -2.694 1.254) 2.971 5.260 ( 0.000 -0.085 -0.019) 0.088 5.260 ( 0.000 -0.085 0.019) 0.088 5.321 ( 0.000 -0.384 -0.082) 0.393 5.321 ( 0.000 -0.384 0.082) 0.393 ======================= Grid point 162 (53/54) ======================= q-point: ( 0.20 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 2.114 3.195 -2.396) 4.518 1.365 ( 2.114 3.195 2.396) 4.518 1.405 ( 3.069 -0.501 -3.002) 4.322 1.405 ( 3.069 -0.501 3.002) 4.322 1.685 ( -4.657 2.724 -1.843) 5.701 1.685 ( -4.657 2.724 1.843) 5.701 1.758 ( -5.411 1.931 -3.378) 6.665 1.758 ( -5.411 1.931 3.378) 6.665 1.873 ( 1.995 0.478 -1.069) 2.314 1.873 ( 1.995 0.478 1.069) 2.314 1.982 ( -0.147 1.125 -1.325) 1.744 1.982 ( -0.147 1.125 1.325) 1.744 2.097 ( 4.115 0.965 -0.743) 4.292 2.097 ( 4.115 0.965 0.743) 4.292 2.172 ( 0.092 -1.375 -3.244) 3.525 2.172 ( 0.092 -1.375 3.244) 3.525 2.213 ( 0.736 -0.156 -2.227) 2.351 2.213 ( 0.736 -0.156 2.227) 2.351 2.313 ( -0.584 -2.726 -0.924) 2.937 2.313 ( -0.584 -2.726 0.924) 2.937 2.555 ( -0.071 -0.070 -0.440) 0.452 2.555 ( -0.071 -0.070 0.440) 0.452 2.650 ( 0.373 3.284 -5.323) 6.265 2.650 ( 0.373 3.284 5.323) 6.265 2.719 ( -0.911 -3.219 -4.707) 5.775 2.719 ( -0.911 -3.219 4.707) 5.775 2.840 ( -1.060 -0.235 -2.275) 2.521 2.840 ( -1.060 -0.235 2.275) 2.521 3.212 ( -0.272 7.321 -0.625) 7.352 3.212 ( -0.272 7.321 0.625) 7.352 3.322 ( -0.794 -1.742 -0.085) 1.916 3.322 ( -0.794 -1.742 0.085) 1.916 3.538 ( 2.635 8.095 -4.508) 9.634 3.538 ( 2.635 8.095 4.508) 9.634 3.659 ( -0.393 2.339 -1.332) 2.720 3.659 ( -0.393 2.339 1.332) 2.720 3.799 ( 0.264 1.295 -1.628) 2.097 3.799 ( 0.264 1.295 1.628) 2.097 3.838 ( 0.830 -2.107 -1.331) 2.627 3.838 ( 0.830 -2.107 1.331) 2.627 4.028 ( 0.046 1.368 -0.135) 1.375 4.028 ( 0.046 1.368 0.135) 1.375 4.046 ( -0.296 -0.701 -0.542) 0.934 4.046 ( -0.296 -0.701 0.542) 0.934 4.161 ( -0.720 1.728 -0.702) 1.999 4.161 ( -0.720 1.728 0.702) 1.999 4.231 ( -0.930 -3.296 -1.064) 3.586 4.231 ( -0.930 -3.296 1.064) 3.586 4.743 ( -0.240 4.838 -1.173) 4.983 4.743 ( -0.240 4.838 1.173) 4.983 4.817 ( 0.319 -0.627 -0.831) 1.088 4.817 ( 0.319 -0.627 0.831) 1.088 4.948 ( 0.523 -2.705 -0.740) 2.852 4.948 ( 0.523 -2.705 0.740) 2.852 5.030 ( -0.565 -2.977 -1.202) 3.260 5.030 ( -0.565 -2.977 1.202) 3.260 5.268 ( 0.695 -0.104 -0.034) 0.704 5.268 ( 0.695 -0.104 0.034) 0.704 5.317 ( -0.413 -0.401 -0.153) 0.595 5.317 ( -0.413 -0.401 0.153) 0.595 ======================= Grid point 164 (54/54) ======================= q-point: ( 0.40 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 2.968 4.500 -1.096) 5.501 1.421 ( 2.968 4.500 1.096) 5.501 1.489 ( 4.473 -0.544 -1.922) 4.899 1.489 ( 4.473 -0.544 1.922) 4.899 1.584 ( -4.019 2.630 -0.465) 4.826 1.584 ( -4.019 2.630 0.465) 4.826 1.638 ( -5.805 0.679 -2.902) 6.526 1.638 ( -5.805 0.679 2.902) 6.526 1.919 ( 1.977 1.654 -0.869) 2.720 1.919 ( 1.977 1.654 0.869) 2.720 1.978 ( -0.415 -0.147 -1.106) 1.191 1.978 ( -0.415 -0.147 1.106) 1.191 2.153 ( 1.238 1.265 -2.488) 3.053 2.153 ( 1.238 1.265 2.488) 3.053 2.165 ( -0.441 0.780 -3.131) 3.256 2.165 ( -0.441 0.780 3.131) 3.256 2.248 ( 2.477 -2.329 -1.509) 3.720 2.248 ( 2.477 -2.329 1.509) 3.720 2.293 ( -1.519 -2.271 -0.989) 2.906 2.293 ( -1.519 -2.271 0.989) 2.906 2.560 ( 0.553 1.185 -0.658) 1.464 2.560 ( 0.553 1.185 0.658) 1.464 2.623 ( -1.915 -0.997 -2.768) 3.511 2.623 ( -1.915 -0.997 2.768) 3.511 2.745 ( 2.773 -0.726 -3.194) 4.292 2.745 ( 2.773 -0.726 3.194) 4.292 2.802 ( -2.561 -0.104 -1.944) 3.217 2.802 ( -2.561 -0.104 1.944) 3.217 3.207 ( -0.145 7.324 -0.249) 7.329 3.207 ( -0.145 7.324 0.249) 7.329 3.308 ( -0.442 -1.793 -0.058) 1.848 3.308 ( -0.442 -1.793 0.058) 1.848 3.593 ( 2.235 6.964 -2.493) 7.727 3.593 ( 2.235 6.964 2.493) 7.727 3.647 ( -0.766 3.727 -0.935) 3.918 3.647 ( -0.766 3.727 0.935) 3.918 3.804 ( 0.143 2.304 -1.048) 2.535 3.804 ( 0.143 2.304 1.048) 2.535 3.852 ( 0.444 -2.440 -0.658) 2.566 3.852 ( 0.444 -2.440 0.658) 2.566 4.031 ( 0.201 0.166 -0.107) 0.282 4.031 ( 0.201 0.166 0.107) 0.282 4.039 ( -0.338 -0.283 -0.365) 0.572 4.039 ( -0.338 -0.283 0.365) 0.572 4.147 ( -0.490 1.831 -0.525) 1.967 4.147 ( -0.490 1.831 0.525) 1.967 4.213 ( -0.618 -3.482 -0.422) 3.561 4.213 ( -0.618 -3.482 0.422) 3.561 4.739 ( -0.115 4.952 -0.384) 4.968 4.739 ( -0.115 4.952 0.384) 4.968 4.822 ( 0.160 -1.360 -0.243) 1.391 4.822 ( 0.160 -1.360 0.243) 1.391 4.959 ( 0.442 -1.113 -0.577) 1.330 4.959 ( 0.442 -1.113 0.577) 1.330 5.018 ( -0.462 -3.842 -0.676) 3.929 5.018 ( -0.462 -3.842 0.676) 3.929 5.285 ( 0.890 -0.068 -0.117) 0.900 5.285 ( 0.890 -0.068 0.117) 0.900 5.305 ( -0.718 -0.493 -0.176) 0.889 5.305 ( -0.718 -0.493 0.176) 0.889 =================== 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 3/13200 10.0 49.322 39.774 42.839 0.000 0.000 -0.000 3/13200 20.0 12.898 14.706 9.679 0.000 0.000 -0.000 3/13200 30.0 6.646 8.842 5.073 0.000 0.000 -0.000 3/13200 40.0 4.318 6.247 3.440 0.000 0.000 -0.000 3/13200 50.0 3.166 4.827 2.612 0.000 0.000 -0.000 3/13200 60.0 2.497 3.942 2.114 0.000 0.000 -0.000 3/13200 70.0 2.063 3.337 1.781 0.000 0.000 -0.000 3/13200 80.0 1.761 2.897 1.541 0.000 0.000 -0.000 3/13200 90.0 1.538 2.562 1.361 0.000 0.000 -0.000 3/13200 100.0 1.367 2.298 1.219 0.000 0.000 -0.000 3/13200 110.0 1.231 2.084 1.104 0.000 0.000 -0.000 3/13200 120.0 1.120 1.908 1.010 0.000 0.000 -0.000 3/13200 130.0 1.028 1.759 0.931 0.000 0.000 -0.000 3/13200 140.0 0.950 1.632 0.863 0.000 0.000 -0.000 3/13200 150.0 0.883 1.522 0.805 0.000 0.000 -0.000 3/13200 160.0 0.826 1.426 0.754 0.000 0.000 -0.000 3/13200 170.0 0.775 1.342 0.710 0.000 0.000 -0.000 3/13200 180.0 0.731 1.267 0.670 0.000 0.000 -0.000 3/13200 190.0 0.691 1.200 0.634 0.000 0.000 -0.000 3/13200 200.0 0.656 1.140 0.603 0.000 0.000 -0.000 3/13200 210.0 0.624 1.086 0.574 0.000 0.000 -0.000 3/13200 220.0 0.595 1.036 0.548 0.000 0.000 -0.000 3/13200 230.0 0.568 0.991 0.524 0.000 0.000 -0.000 3/13200 240.0 0.544 0.950 0.502 0.000 0.000 -0.000 3/13200 250.0 0.522 0.912 0.482 0.000 0.000 -0.000 3/13200 260.0 0.502 0.877 0.463 0.000 0.000 -0.000 3/13200 270.0 0.483 0.844 0.446 0.000 0.000 -0.000 3/13200 280.0 0.465 0.814 0.430 0.000 0.000 -0.000 3/13200 290.0 0.449 0.786 0.415 0.000 0.000 -0.000 3/13200 300.0 0.434 0.760 0.402 0.000 0.000 -0.000 3/13200 310.0 0.420 0.735 0.389 0.000 0.000 -0.000 3/13200 320.0 0.407 0.712 0.376 0.000 0.000 -0.000 3/13200 330.0 0.394 0.691 0.365 0.000 0.000 -0.000 3/13200 340.0 0.382 0.671 0.354 0.000 0.000 -0.000 3/13200 350.0 0.371 0.651 0.344 0.000 0.000 -0.000 3/13200 360.0 0.361 0.633 0.335 0.000 0.000 -0.000 3/13200 370.0 0.351 0.616 0.326 0.000 0.000 -0.000 3/13200 380.0 0.342 0.600 0.317 0.000 0.000 -0.000 3/13200 390.0 0.333 0.585 0.309 0.000 0.000 -0.000 3/13200 400.0 0.325 0.570 0.301 0.000 0.000 -0.000 3/13200 410.0 0.317 0.556 0.294 0.000 0.000 -0.000 3/13200 420.0 0.309 0.543 0.287 0.000 0.000 -0.000 3/13200 430.0 0.302 0.530 0.280 0.000 0.000 -0.000 3/13200 440.0 0.295 0.518 0.274 0.000 0.000 -0.000 3/13200 450.0 0.288 0.507 0.268 0.000 0.000 -0.000 3/13200 460.0 0.282 0.496 0.262 0.000 0.000 -0.000 3/13200 470.0 0.276 0.485 0.256 0.000 0.000 -0.000 3/13200 480.0 0.270 0.475 0.251 0.000 0.000 -0.000 3/13200 490.0 0.265 0.466 0.246 0.000 0.000 -0.000 3/13200 500.0 0.260 0.456 0.241 0.000 0.000 -0.000 3/13200 510.0 0.254 0.447 0.236 0.000 0.000 -0.000 3/13200 520.0 0.250 0.439 0.232 0.000 0.000 -0.000 3/13200 530.0 0.245 0.430 0.227 0.000 0.000 -0.000 3/13200 540.0 0.240 0.422 0.223 0.000 0.000 -0.000 3/13200 550.0 0.236 0.415 0.219 0.000 0.000 -0.000 3/13200 560.0 0.232 0.407 0.215 0.000 0.000 -0.000 3/13200 570.0 0.228 0.400 0.211 0.000 0.000 -0.000 3/13200 580.0 0.224 0.393 0.208 0.000 0.000 -0.000 3/13200 590.0 0.220 0.387 0.204 0.000 0.000 -0.000 3/13200 600.0 0.216 0.380 0.201 0.000 0.000 -0.000 3/13200 610.0 0.213 0.374 0.198 0.000 0.000 -0.000 3/13200 620.0 0.209 0.368 0.194 0.000 0.000 -0.000 3/13200 630.0 0.206 0.362 0.191 0.000 0.000 -0.000 3/13200 640.0 0.203 0.357 0.188 0.000 0.000 -0.000 3/13200 650.0 0.200 0.351 0.185 0.000 0.000 -0.000 3/13200 660.0 0.196 0.346 0.183 0.000 0.000 -0.000 3/13200 670.0 0.194 0.341 0.180 0.000 0.000 -0.000 3/13200 680.0 0.191 0.336 0.177 0.000 0.000 -0.000 3/13200 690.0 0.188 0.331 0.175 0.000 0.000 -0.000 3/13200 700.0 0.185 0.326 0.172 0.000 0.000 -0.000 3/13200 710.0 0.183 0.321 0.170 0.000 0.000 -0.000 3/13200 720.0 0.180 0.317 0.167 0.000 0.000 -0.000 3/13200 730.0 0.178 0.313 0.165 0.000 0.000 -0.000 3/13200 740.0 0.175 0.308 0.163 0.000 0.000 -0.000 3/13200 750.0 0.173 0.304 0.161 0.000 0.000 -0.000 3/13200 760.0 0.171 0.300 0.159 0.000 0.000 -0.000 3/13200 770.0 0.168 0.296 0.157 0.000 0.000 -0.000 3/13200 780.0 0.166 0.293 0.155 0.000 0.000 -0.000 3/13200 790.0 0.164 0.289 0.153 0.000 0.000 -0.000 3/13200 800.0 0.162 0.285 0.151 0.000 0.000 -0.000 3/13200 810.0 0.160 0.282 0.149 0.000 0.000 -0.000 3/13200 820.0 0.158 0.278 0.147 0.000 0.000 -0.000 3/13200 830.0 0.156 0.275 0.145 0.000 0.000 -0.000 3/13200 840.0 0.154 0.272 0.144 0.000 0.000 -0.000 3/13200 850.0 0.153 0.269 0.142 0.000 0.000 -0.000 3/13200 860.0 0.151 0.265 0.140 0.000 0.000 -0.000 3/13200 870.0 0.149 0.262 0.139 0.000 0.000 -0.000 3/13200 880.0 0.147 0.259 0.137 0.000 0.000 -0.000 3/13200 890.0 0.146 0.256 0.136 0.000 0.000 -0.000 3/13200 900.0 0.144 0.254 0.134 0.000 0.000 -0.000 3/13200 910.0 0.142 0.251 0.133 0.000 0.000 -0.000 3/13200 920.0 0.141 0.248 0.131 0.000 0.000 -0.000 3/13200 930.0 0.139 0.245 0.130 0.000 0.000 -0.000 3/13200 940.0 0.138 0.243 0.128 0.000 0.000 -0.000 3/13200 950.0 0.136 0.240 0.127 0.000 0.000 -0.000 3/13200 960.0 0.135 0.238 0.126 0.000 0.000 -0.000 3/13200 970.0 0.134 0.235 0.124 0.000 0.000 -0.000 3/13200 980.0 0.132 0.233 0.123 0.000 0.000 -0.000 3/13200 990.0 0.131 0.231 0.122 0.000 0.000 -0.000 3/13200 1000.0 0.130 0.228 0.121 0.000 0.000 -0.000 3/13200 Thermal conductivity related properties were written into "kappa-m5114.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:39:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|