----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:14:18]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.972627710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.896035950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.001859719999999 Atomic positions (fractional): *1 Si 0.76824242223916 0.25000000000000 0.89494625441984 28.085 2 Si 0.26824242223916 0.25000000000000 0.60505374558016 28.085 3 Si 0.23175757776084 0.75000000000000 0.10505374558016 28.085 4 Si 0.73175757776084 0.75000000000000 0.39494625441984 28.085 *5 Ca 0.35090086896254 0.75000000000000 0.42567022113360 40.078 6 Ca 0.14909913103746 0.25000000000000 0.92567022113360 40.078 7 Ca 0.85090086896254 0.75000000000000 0.07432977886640 40.078 8 Ca 0.64909913103746 0.25000000000000 0.57432977886640 40.078 *9 Sr 0.52143043244090 0.25000000000000 0.18053548924427 87.620 10 Sr 0.02143043244090 0.25000000000000 0.31946451075573 87.620 11 Sr 0.97856956755910 0.75000000000000 0.68053548924427 87.620 12 Sr 0.47856956755910 0.75000000000000 0.81946451075573 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.972627710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.896035950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.001859719999999 Atomic positions (fractional): *1 Si 0.76824242223916 0.25000000000000 0.89494625441984 28.085 > 1 2 Si 0.26824242223916 0.25000000000000 0.60505374558016 28.085 > 2 3 Si 0.23175757776084 0.75000000000000 0.10505374558016 28.085 > 3 4 Si 0.73175757776084 0.75000000000000 0.39494625441984 28.085 > 4 *5 Ca 0.35090086896254 0.75000000000000 0.42567022113360 40.078 > 5 6 Ca 0.14909913103746 0.25000000000000 0.92567022113360 40.078 > 6 7 Ca 0.85090086896254 0.75000000000000 0.07432977886640 40.078 > 7 8 Ca 0.64909913103746 0.25000000000000 0.57432977886640 40.078 > 8 *9 Sr 0.52143043244090 0.25000000000000 0.18053548924427 87.620 > 9 10 Sr 0.02143043244090 0.25000000000000 0.31946451075573 87.620 > 10 11 Sr 0.97856956755910 0.75000000000000 0.68053548924427 87.620 > 11 12 Sr 0.47856956755910 0.75000000000000 0.81946451075573 87.620 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.945255420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.688107850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.003719439999998 Atomic positions (fractional): *1 Si 0.38412121111958 0.08333333333333 0.44747312720992 28.085 > 1 2 Si 0.88412121111958 0.08333333333333 0.44747312720992 28.085 > 1 3 Si 0.38412121111958 0.41666666666667 0.44747312720992 28.085 > 1 4 Si 0.88412121111958 0.41666666666667 0.44747312720992 28.085 > 1 5 Si 0.38412121111958 0.75000000000000 0.44747312720992 28.085 > 1 6 Si 0.88412121111958 0.75000000000000 0.44747312720992 28.085 > 1 7 Si 0.38412121111958 0.08333333333333 0.94747312720992 28.085 > 1 8 Si 0.88412121111958 0.08333333333333 0.94747312720992 28.085 > 1 9 Si 0.38412121111958 0.41666666666667 0.94747312720992 28.085 > 1 10 Si 0.88412121111958 0.41666666666667 0.94747312720992 28.085 > 1 11 Si 0.38412121111958 0.75000000000000 0.94747312720992 28.085 > 1 12 Si 0.88412121111958 0.75000000000000 0.94747312720992 28.085 > 1 13 Si 0.13412121111958 0.08333333333333 0.30252687279008 28.085 > 2 14 Si 0.63412121111958 0.08333333333333 0.30252687279008 28.085 > 2 15 Si 0.13412121111958 0.41666666666667 0.30252687279008 28.085 > 2 16 Si 0.63412121111958 0.41666666666667 0.30252687279008 28.085 > 2 17 Si 0.13412121111958 0.75000000000000 0.30252687279008 28.085 > 2 18 Si 0.63412121111958 0.75000000000000 0.30252687279008 28.085 > 2 19 Si 0.13412121111958 0.08333333333333 0.80252687279008 28.085 > 2 20 Si 0.63412121111958 0.08333333333333 0.80252687279008 28.085 > 2 21 Si 0.13412121111958 0.41666666666667 0.80252687279008 28.085 > 2 22 Si 0.63412121111958 0.41666666666667 0.80252687279008 28.085 > 2 23 Si 0.13412121111958 0.75000000000000 0.80252687279008 28.085 > 2 24 Si 0.63412121111958 0.75000000000000 0.80252687279008 28.085 > 2 25 Si 0.11587878888042 0.25000000000000 0.05252687279008 28.085 > 3 26 Si 0.61587878888042 0.25000000000000 0.05252687279008 28.085 > 3 27 Si 0.11587878888042 0.58333333333333 0.05252687279008 28.085 > 3 28 Si 0.61587878888042 0.58333333333333 0.05252687279008 28.085 > 3 29 Si 0.11587878888042 0.91666666666667 0.05252687279008 28.085 > 3 30 Si 0.61587878888042 0.91666666666667 0.05252687279008 28.085 > 3 31 Si 0.11587878888042 0.25000000000000 0.55252687279008 28.085 > 3 32 Si 0.61587878888042 0.25000000000000 0.55252687279008 28.085 > 3 33 Si 0.11587878888042 0.58333333333333 0.55252687279008 28.085 > 3 34 Si 0.61587878888042 0.58333333333333 0.55252687279008 28.085 > 3 35 Si 0.11587878888042 0.91666666666667 0.55252687279008 28.085 > 3 36 Si 0.61587878888042 0.91666666666667 0.55252687279008 28.085 > 3 37 Si 0.36587878888042 0.25000000000000 0.19747312720992 28.085 > 4 38 Si 0.86587878888042 0.25000000000000 0.19747312720992 28.085 > 4 39 Si 0.36587878888042 0.58333333333333 0.19747312720992 28.085 > 4 40 Si 0.86587878888042 0.58333333333333 0.19747312720992 28.085 > 4 41 Si 0.36587878888042 0.91666666666667 0.19747312720992 28.085 > 4 42 Si 0.86587878888042 0.91666666666667 0.19747312720992 28.085 > 4 43 Si 0.36587878888042 0.25000000000000 0.69747312720992 28.085 > 4 44 Si 0.86587878888042 0.25000000000000 0.69747312720992 28.085 > 4 45 Si 0.36587878888042 0.58333333333333 0.69747312720992 28.085 > 4 46 Si 0.86587878888042 0.58333333333333 0.69747312720992 28.085 > 4 47 Si 0.36587878888042 0.91666666666667 0.69747312720992 28.085 > 4 48 Si 0.86587878888042 0.91666666666667 0.69747312720992 28.085 > 4 *49 Ca 0.17545043448127 0.25000000000000 0.21283511056680 40.078 > 5 50 Ca 0.67545043448127 0.25000000000000 0.21283511056680 40.078 > 5 51 Ca 0.17545043448127 0.58333333333333 0.21283511056680 40.078 > 5 52 Ca 0.67545043448127 0.58333333333333 0.21283511056680 40.078 > 5 53 Ca 0.17545043448127 0.91666666666667 0.21283511056680 40.078 > 5 54 Ca 0.67545043448127 0.91666666666667 0.21283511056680 40.078 > 5 55 Ca 0.17545043448127 0.25000000000000 0.71283511056680 40.078 > 5 56 Ca 0.67545043448127 0.25000000000000 0.71283511056680 40.078 > 5 57 Ca 0.17545043448127 0.58333333333333 0.71283511056680 40.078 > 5 58 Ca 0.67545043448127 0.58333333333333 0.71283511056680 40.078 > 5 59 Ca 0.17545043448127 0.91666666666667 0.71283511056680 40.078 > 5 60 Ca 0.67545043448127 0.91666666666667 0.71283511056680 40.078 > 5 61 Ca 0.07454956551873 0.08333333333333 0.46283511056680 40.078 > 6 62 Ca 0.57454956551873 0.08333333333333 0.46283511056680 40.078 > 6 63 Ca 0.07454956551873 0.41666666666667 0.46283511056680 40.078 > 6 64 Ca 0.57454956551873 0.41666666666667 0.46283511056680 40.078 > 6 65 Ca 0.07454956551873 0.75000000000000 0.46283511056680 40.078 > 6 66 Ca 0.57454956551873 0.75000000000000 0.46283511056680 40.078 > 6 67 Ca 0.07454956551873 0.08333333333333 0.96283511056680 40.078 > 6 68 Ca 0.57454956551873 0.08333333333333 0.96283511056680 40.078 > 6 69 Ca 0.07454956551873 0.41666666666667 0.96283511056680 40.078 > 6 70 Ca 0.57454956551873 0.41666666666667 0.96283511056680 40.078 > 6 71 Ca 0.07454956551873 0.75000000000000 0.96283511056680 40.078 > 6 72 Ca 0.57454956551873 0.75000000000000 0.96283511056680 40.078 > 6 73 Ca 0.42545043448127 0.25000000000000 0.03716488943320 40.078 > 7 74 Ca 0.92545043448127 0.25000000000000 0.03716488943320 40.078 > 7 75 Ca 0.42545043448127 0.58333333333333 0.03716488943320 40.078 > 7 76 Ca 0.92545043448127 0.58333333333333 0.03716488943320 40.078 > 7 77 Ca 0.42545043448127 0.91666666666667 0.03716488943320 40.078 > 7 78 Ca 0.92545043448127 0.91666666666667 0.03716488943320 40.078 > 7 79 Ca 0.42545043448127 0.25000000000000 0.53716488943320 40.078 > 7 80 Ca 0.92545043448127 0.25000000000000 0.53716488943320 40.078 > 7 81 Ca 0.42545043448127 0.58333333333333 0.53716488943320 40.078 > 7 82 Ca 0.92545043448127 0.58333333333333 0.53716488943320 40.078 > 7 83 Ca 0.42545043448127 0.91666666666667 0.53716488943320 40.078 > 7 84 Ca 0.92545043448127 0.91666666666667 0.53716488943320 40.078 > 7 85 Ca 0.32454956551873 0.08333333333333 0.28716488943320 40.078 > 8 86 Ca 0.82454956551873 0.08333333333333 0.28716488943320 40.078 > 8 87 Ca 0.32454956551873 0.41666666666667 0.28716488943320 40.078 > 8 88 Ca 0.82454956551873 0.41666666666667 0.28716488943320 40.078 > 8 89 Ca 0.32454956551873 0.75000000000000 0.28716488943320 40.078 > 8 90 Ca 0.82454956551873 0.75000000000000 0.28716488943320 40.078 > 8 91 Ca 0.32454956551873 0.08333333333333 0.78716488943320 40.078 > 8 92 Ca 0.82454956551873 0.08333333333333 0.78716488943320 40.078 > 8 93 Ca 0.32454956551873 0.41666666666667 0.78716488943320 40.078 > 8 94 Ca 0.82454956551873 0.41666666666667 0.78716488943320 40.078 > 8 95 Ca 0.32454956551873 0.75000000000000 0.78716488943320 40.078 > 8 96 Ca 0.82454956551873 0.75000000000000 0.78716488943320 40.078 > 8 *97 Sr 0.26071521622045 0.08333333333333 0.09026774462213 87.620 > 9 98 Sr 0.76071521622045 0.08333333333333 0.09026774462213 87.620 > 9 99 Sr 0.26071521622045 0.41666666666667 0.09026774462213 87.620 > 9 100 Sr 0.76071521622045 0.41666666666667 0.09026774462213 87.620 > 9 101 Sr 0.26071521622045 0.75000000000000 0.09026774462213 87.620 > 9 102 Sr 0.76071521622045 0.75000000000000 0.09026774462213 87.620 > 9 103 Sr 0.26071521622045 0.08333333333333 0.59026774462213 87.620 > 9 104 Sr 0.76071521622045 0.08333333333333 0.59026774462213 87.620 > 9 105 Sr 0.26071521622045 0.41666666666667 0.59026774462213 87.620 > 9 106 Sr 0.76071521622045 0.41666666666667 0.59026774462213 87.620 > 9 107 Sr 0.26071521622045 0.75000000000000 0.59026774462213 87.620 > 9 108 Sr 0.76071521622045 0.75000000000000 0.59026774462213 87.620 > 9 109 Sr 0.01071521622045 0.08333333333333 0.15973225537787 87.620 > 10 110 Sr 0.51071521622045 0.08333333333333 0.15973225537787 87.620 > 10 111 Sr 0.01071521622045 0.41666666666667 0.15973225537787 87.620 > 10 112 Sr 0.51071521622045 0.41666666666667 0.15973225537787 87.620 > 10 113 Sr 0.01071521622045 0.75000000000000 0.15973225537787 87.620 > 10 114 Sr 0.51071521622045 0.75000000000000 0.15973225537787 87.620 > 10 115 Sr 0.01071521622045 0.08333333333333 0.65973225537787 87.620 > 10 116 Sr 0.51071521622045 0.08333333333333 0.65973225537787 87.620 > 10 117 Sr 0.01071521622045 0.41666666666667 0.65973225537787 87.620 > 10 118 Sr 0.51071521622045 0.41666666666667 0.65973225537787 87.620 > 10 119 Sr 0.01071521622045 0.75000000000000 0.65973225537787 87.620 > 10 120 Sr 0.51071521622045 0.75000000000000 0.65973225537787 87.620 > 10 121 Sr 0.48928478377955 0.25000000000000 0.34026774462213 87.620 > 11 122 Sr 0.98928478377955 0.25000000000000 0.34026774462213 87.620 > 11 123 Sr 0.48928478377955 0.58333333333333 0.34026774462213 87.620 > 11 124 Sr 0.98928478377955 0.58333333333333 0.34026774462213 87.620 > 11 125 Sr 0.48928478377955 0.91666666666667 0.34026774462213 87.620 > 11 126 Sr 0.98928478377955 0.91666666666667 0.34026774462213 87.620 > 11 127 Sr 0.48928478377955 0.25000000000000 0.84026774462213 87.620 > 11 128 Sr 0.98928478377955 0.25000000000000 0.84026774462213 87.620 > 11 129 Sr 0.48928478377955 0.58333333333333 0.84026774462213 87.620 > 11 130 Sr 0.98928478377955 0.58333333333333 0.84026774462213 87.620 > 11 131 Sr 0.48928478377955 0.91666666666667 0.84026774462213 87.620 > 11 132 Sr 0.98928478377955 0.91666666666667 0.84026774462213 87.620 > 11 133 Sr 0.23928478377955 0.25000000000000 0.40973225537787 87.620 > 12 134 Sr 0.73928478377955 0.25000000000000 0.40973225537787 87.620 > 12 135 Sr 0.23928478377955 0.58333333333333 0.40973225537787 87.620 > 12 136 Sr 0.73928478377955 0.58333333333333 0.40973225537787 87.620 > 12 137 Sr 0.23928478377955 0.91666666666667 0.40973225537787 87.620 > 12 138 Sr 0.73928478377955 0.91666666666667 0.40973225537787 87.620 > 12 139 Sr 0.23928478377955 0.25000000000000 0.90973225537787 87.620 > 12 140 Sr 0.73928478377955 0.25000000000000 0.90973225537787 87.620 > 12 141 Sr 0.23928478377955 0.58333333333333 0.90973225537787 87.620 > 12 142 Sr 0.73928478377955 0.58333333333333 0.90973225537787 87.620 > 12 143 Sr 0.23928478377955 0.91666666666667 0.90973225537787 87.620 > 12 144 Sr 0.73928478377955 0.91666666666667 0.90973225537787 87.620 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.0903597 0.0000000 0.0000000 0.0000000 49.9289665 0.0000000 0.0000000 0.0000000 16.1077665 -------------------------- Born effective charges -------------------------- 1 Si -3.9326928 0.0000000 0.0423277 0.0000000 -6.6887996 0.0000000 -0.1293737 0.0000000 -4.0835331 2 Si -3.9326928 0.0000000 -0.0423277 0.0000000 -6.6887996 0.0000000 0.1293737 0.0000000 -4.0835331 3 Si -3.9326928 0.0000000 0.0423277 0.0000000 -6.6887996 0.0000000 -0.1293737 0.0000000 -4.0835331 4 Si -3.9326928 0.0000000 -0.0423277 0.0000000 -6.6887996 0.0000000 0.1293737 0.0000000 -4.0835331 5 Ca 1.7738936 0.0000000 -0.1146570 0.0000000 2.3812395 0.0000000 -0.0337753 0.0000000 1.8415179 6 Ca 1.7738936 0.0000000 0.1146570 0.0000000 2.3812395 0.0000000 0.0337753 0.0000000 1.8415179 7 Ca 1.7738936 0.0000000 0.1146570 0.0000000 2.3812395 0.0000000 0.0337753 0.0000000 1.8415179 8 Ca 1.7738936 0.0000000 -0.1146570 0.0000000 2.3812395 0.0000000 -0.0337753 0.0000000 1.8415179 9 Sr 2.1587992 0.0000000 0.1212048 0.0000000 4.3075601 0.0000000 0.0395585 0.0000000 2.2420152 10 Sr 2.1587992 0.0000000 -0.1212048 0.0000000 4.3075601 0.0000000 -0.0395585 0.0000000 2.2420152 11 Sr 2.1587992 0.0000000 -0.1212048 0.0000000 4.3075601 0.0000000 -0.0395585 0.0000000 2.2420152 12 Sr 2.1587992 0.0000000 0.1212048 0.0000000 4.3075601 0.0000000 0.0395585 0.0000000 2.2420152 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 240 - Time: 0.567 Solver_block: 200 / 240 - Time: 0.574 Solver_block: 240 / 240 - Time: 0.325 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.493 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 2026-01-07 22:14:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:14:36]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.972627710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.896035950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.001859719999999 Atomic positions (fractional): 1 Si 0.76824242223916 0.25000000000000 0.89494625441984 28.085 2 Si 0.26824242223916 0.25000000000000 0.60505374558016 28.085 3 Si 0.23175757776084 0.75000000000000 0.10505374558016 28.085 4 Si 0.73175757776084 0.75000000000000 0.39494625441984 28.085 5 Ca 0.35090086896254 0.75000000000000 0.42567022113360 40.078 6 Ca 0.14909913103746 0.25000000000000 0.92567022113360 40.078 7 Ca 0.85090086896254 0.75000000000000 0.07432977886640 40.078 8 Ca 0.64909913103746 0.25000000000000 0.57432977886640 40.078 9 Sr 0.52143043244090 0.25000000000000 0.18053548924427 87.620 10 Sr 0.02143043244090 0.25000000000000 0.31946451075573 87.620 11 Sr 0.97856956755910 0.75000000000000 0.68053548924427 87.620 12 Sr 0.47856956755910 0.75000000000000 0.81946451075573 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.945255420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.688107850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.003719439999998 Atomic positions (fractional): 1 Si 0.38412121111958 0.08333333333333 0.44747312720992 28.085 > 1 2 Si 0.88412121111958 0.08333333333333 0.44747312720992 28.085 > 1 3 Si 0.38412121111958 0.41666666666667 0.44747312720992 28.085 > 1 4 Si 0.88412121111958 0.41666666666667 0.44747312720992 28.085 > 1 5 Si 0.38412121111958 0.75000000000000 0.44747312720992 28.085 > 1 6 Si 0.88412121111958 0.75000000000000 0.44747312720992 28.085 > 1 7 Si 0.38412121111958 0.08333333333333 0.94747312720992 28.085 > 1 8 Si 0.88412121111958 0.08333333333333 0.94747312720992 28.085 > 1 9 Si 0.38412121111958 0.41666666666667 0.94747312720992 28.085 > 1 10 Si 0.88412121111958 0.41666666666667 0.94747312720992 28.085 > 1 11 Si 0.38412121111958 0.75000000000000 0.94747312720992 28.085 > 1 12 Si 0.88412121111958 0.75000000000000 0.94747312720992 28.085 > 1 13 Si 0.13412121111958 0.08333333333333 0.30252687279008 28.085 > 13 14 Si 0.63412121111958 0.08333333333333 0.30252687279008 28.085 > 13 15 Si 0.13412121111958 0.41666666666667 0.30252687279008 28.085 > 13 16 Si 0.63412121111958 0.41666666666667 0.30252687279008 28.085 > 13 17 Si 0.13412121111958 0.75000000000000 0.30252687279008 28.085 > 13 18 Si 0.63412121111958 0.75000000000000 0.30252687279008 28.085 > 13 19 Si 0.13412121111958 0.08333333333333 0.80252687279008 28.085 > 13 20 Si 0.63412121111958 0.08333333333333 0.80252687279008 28.085 > 13 21 Si 0.13412121111958 0.41666666666667 0.80252687279008 28.085 > 13 22 Si 0.63412121111958 0.41666666666667 0.80252687279008 28.085 > 13 23 Si 0.13412121111958 0.75000000000000 0.80252687279008 28.085 > 13 24 Si 0.63412121111958 0.75000000000000 0.80252687279008 28.085 > 13 25 Si 0.11587878888042 0.25000000000000 0.05252687279008 28.085 > 25 26 Si 0.61587878888042 0.25000000000000 0.05252687279008 28.085 > 25 27 Si 0.11587878888042 0.58333333333333 0.05252687279008 28.085 > 25 28 Si 0.61587878888042 0.58333333333333 0.05252687279008 28.085 > 25 29 Si 0.11587878888042 0.91666666666667 0.05252687279008 28.085 > 25 30 Si 0.61587878888042 0.91666666666667 0.05252687279008 28.085 > 25 31 Si 0.11587878888042 0.25000000000000 0.55252687279008 28.085 > 25 32 Si 0.61587878888042 0.25000000000000 0.55252687279008 28.085 > 25 33 Si 0.11587878888042 0.58333333333333 0.55252687279008 28.085 > 25 34 Si 0.61587878888042 0.58333333333333 0.55252687279008 28.085 > 25 35 Si 0.11587878888042 0.91666666666667 0.55252687279008 28.085 > 25 36 Si 0.61587878888042 0.91666666666667 0.55252687279008 28.085 > 25 37 Si 0.36587878888042 0.25000000000000 0.19747312720992 28.085 > 37 38 Si 0.86587878888042 0.25000000000000 0.19747312720992 28.085 > 37 39 Si 0.36587878888042 0.58333333333333 0.19747312720992 28.085 > 37 40 Si 0.86587878888042 0.58333333333333 0.19747312720992 28.085 > 37 41 Si 0.36587878888042 0.91666666666667 0.19747312720992 28.085 > 37 42 Si 0.86587878888042 0.91666666666667 0.19747312720992 28.085 > 37 43 Si 0.36587878888042 0.25000000000000 0.69747312720992 28.085 > 37 44 Si 0.86587878888042 0.25000000000000 0.69747312720992 28.085 > 37 45 Si 0.36587878888042 0.58333333333333 0.69747312720992 28.085 > 37 46 Si 0.86587878888042 0.58333333333333 0.69747312720992 28.085 > 37 47 Si 0.36587878888042 0.91666666666667 0.69747312720992 28.085 > 37 48 Si 0.86587878888042 0.91666666666667 0.69747312720992 28.085 > 37 49 Ca 0.17545043448127 0.25000000000000 0.21283511056680 40.078 > 49 50 Ca 0.67545043448127 0.25000000000000 0.21283511056680 40.078 > 49 51 Ca 0.17545043448127 0.58333333333333 0.21283511056680 40.078 > 49 52 Ca 0.67545043448127 0.58333333333333 0.21283511056680 40.078 > 49 53 Ca 0.17545043448127 0.91666666666667 0.21283511056680 40.078 > 49 54 Ca 0.67545043448127 0.91666666666667 0.21283511056680 40.078 > 49 55 Ca 0.17545043448127 0.25000000000000 0.71283511056680 40.078 > 49 56 Ca 0.67545043448127 0.25000000000000 0.71283511056680 40.078 > 49 57 Ca 0.17545043448127 0.58333333333333 0.71283511056680 40.078 > 49 58 Ca 0.67545043448127 0.58333333333333 0.71283511056680 40.078 > 49 59 Ca 0.17545043448127 0.91666666666667 0.71283511056680 40.078 > 49 60 Ca 0.67545043448127 0.91666666666667 0.71283511056680 40.078 > 49 61 Ca 0.07454956551873 0.08333333333333 0.46283511056680 40.078 > 61 62 Ca 0.57454956551873 0.08333333333333 0.46283511056680 40.078 > 61 63 Ca 0.07454956551873 0.41666666666667 0.46283511056680 40.078 > 61 64 Ca 0.57454956551873 0.41666666666667 0.46283511056680 40.078 > 61 65 Ca 0.07454956551873 0.75000000000000 0.46283511056680 40.078 > 61 66 Ca 0.57454956551873 0.75000000000000 0.46283511056680 40.078 > 61 67 Ca 0.07454956551873 0.08333333333333 0.96283511056680 40.078 > 61 68 Ca 0.57454956551873 0.08333333333333 0.96283511056680 40.078 > 61 69 Ca 0.07454956551873 0.41666666666667 0.96283511056680 40.078 > 61 70 Ca 0.57454956551873 0.41666666666667 0.96283511056680 40.078 > 61 71 Ca 0.07454956551873 0.75000000000000 0.96283511056680 40.078 > 61 72 Ca 0.57454956551873 0.75000000000000 0.96283511056680 40.078 > 61 73 Ca 0.42545043448127 0.25000000000000 0.03716488943320 40.078 > 73 74 Ca 0.92545043448127 0.25000000000000 0.03716488943320 40.078 > 73 75 Ca 0.42545043448127 0.58333333333333 0.03716488943320 40.078 > 73 76 Ca 0.92545043448127 0.58333333333333 0.03716488943320 40.078 > 73 77 Ca 0.42545043448127 0.91666666666667 0.03716488943320 40.078 > 73 78 Ca 0.92545043448127 0.91666666666667 0.03716488943320 40.078 > 73 79 Ca 0.42545043448127 0.25000000000000 0.53716488943320 40.078 > 73 80 Ca 0.92545043448127 0.25000000000000 0.53716488943320 40.078 > 73 81 Ca 0.42545043448127 0.58333333333333 0.53716488943320 40.078 > 73 82 Ca 0.92545043448127 0.58333333333333 0.53716488943320 40.078 > 73 83 Ca 0.42545043448127 0.91666666666667 0.53716488943320 40.078 > 73 84 Ca 0.92545043448127 0.91666666666667 0.53716488943320 40.078 > 73 85 Ca 0.32454956551873 0.08333333333333 0.28716488943320 40.078 > 85 86 Ca 0.82454956551873 0.08333333333333 0.28716488943320 40.078 > 85 87 Ca 0.32454956551873 0.41666666666667 0.28716488943320 40.078 > 85 88 Ca 0.82454956551873 0.41666666666667 0.28716488943320 40.078 > 85 89 Ca 0.32454956551873 0.75000000000000 0.28716488943320 40.078 > 85 90 Ca 0.82454956551873 0.75000000000000 0.28716488943320 40.078 > 85 91 Ca 0.32454956551873 0.08333333333333 0.78716488943320 40.078 > 85 92 Ca 0.82454956551873 0.08333333333333 0.78716488943320 40.078 > 85 93 Ca 0.32454956551873 0.41666666666667 0.78716488943320 40.078 > 85 94 Ca 0.82454956551873 0.41666666666667 0.78716488943320 40.078 > 85 95 Ca 0.32454956551873 0.75000000000000 0.78716488943320 40.078 > 85 96 Ca 0.82454956551873 0.75000000000000 0.78716488943320 40.078 > 85 97 Sr 0.26071521622045 0.08333333333333 0.09026774462213 87.620 > 97 98 Sr 0.76071521622045 0.08333333333333 0.09026774462213 87.620 > 97 99 Sr 0.26071521622045 0.41666666666667 0.09026774462213 87.620 > 97 100 Sr 0.76071521622045 0.41666666666667 0.09026774462213 87.620 > 97 101 Sr 0.26071521622045 0.75000000000000 0.09026774462213 87.620 > 97 102 Sr 0.76071521622045 0.75000000000000 0.09026774462213 87.620 > 97 103 Sr 0.26071521622045 0.08333333333333 0.59026774462213 87.620 > 97 104 Sr 0.76071521622045 0.08333333333333 0.59026774462213 87.620 > 97 105 Sr 0.26071521622045 0.41666666666667 0.59026774462213 87.620 > 97 106 Sr 0.76071521622045 0.41666666666667 0.59026774462213 87.620 > 97 107 Sr 0.26071521622045 0.75000000000000 0.59026774462213 87.620 > 97 108 Sr 0.76071521622045 0.75000000000000 0.59026774462213 87.620 > 97 109 Sr 0.01071521622045 0.08333333333333 0.15973225537787 87.620 > 109 110 Sr 0.51071521622045 0.08333333333333 0.15973225537787 87.620 > 109 111 Sr 0.01071521622045 0.41666666666667 0.15973225537787 87.620 > 109 112 Sr 0.51071521622045 0.41666666666667 0.15973225537787 87.620 > 109 113 Sr 0.01071521622045 0.75000000000000 0.15973225537787 87.620 > 109 114 Sr 0.51071521622045 0.75000000000000 0.15973225537787 87.620 > 109 115 Sr 0.01071521622045 0.08333333333333 0.65973225537787 87.620 > 109 116 Sr 0.51071521622045 0.08333333333333 0.65973225537787 87.620 > 109 117 Sr 0.01071521622045 0.41666666666667 0.65973225537787 87.620 > 109 118 Sr 0.51071521622045 0.41666666666667 0.65973225537787 87.620 > 109 119 Sr 0.01071521622045 0.75000000000000 0.65973225537787 87.620 > 109 120 Sr 0.51071521622045 0.75000000000000 0.65973225537787 87.620 > 109 121 Sr 0.48928478377955 0.25000000000000 0.34026774462213 87.620 > 121 122 Sr 0.98928478377955 0.25000000000000 0.34026774462213 87.620 > 121 123 Sr 0.48928478377955 0.58333333333333 0.34026774462213 87.620 > 121 124 Sr 0.98928478377955 0.58333333333333 0.34026774462213 87.620 > 121 125 Sr 0.48928478377955 0.91666666666667 0.34026774462213 87.620 > 121 126 Sr 0.98928478377955 0.91666666666667 0.34026774462213 87.620 > 121 127 Sr 0.48928478377955 0.25000000000000 0.84026774462213 87.620 > 121 128 Sr 0.98928478377955 0.25000000000000 0.84026774462213 87.620 > 121 129 Sr 0.48928478377955 0.58333333333333 0.84026774462213 87.620 > 121 130 Sr 0.98928478377955 0.58333333333333 0.84026774462213 87.620 > 121 131 Sr 0.48928478377955 0.91666666666667 0.84026774462213 87.620 > 121 132 Sr 0.98928478377955 0.91666666666667 0.84026774462213 87.620 > 121 133 Sr 0.23928478377955 0.25000000000000 0.40973225537787 87.620 > 133 134 Sr 0.73928478377955 0.25000000000000 0.40973225537787 87.620 > 133 135 Sr 0.23928478377955 0.58333333333333 0.40973225537787 87.620 > 133 136 Sr 0.73928478377955 0.58333333333333 0.40973225537787 87.620 > 133 137 Sr 0.23928478377955 0.91666666666667 0.40973225537787 87.620 > 133 138 Sr 0.73928478377955 0.91666666666667 0.40973225537787 87.620 > 133 139 Sr 0.23928478377955 0.25000000000000 0.90973225537787 87.620 > 133 140 Sr 0.73928478377955 0.25000000000000 0.90973225537787 87.620 > 133 141 Sr 0.23928478377955 0.58333333333333 0.90973225537787 87.620 > 133 142 Sr 0.73928478377955 0.58333333333333 0.90973225537787 87.620 > 133 143 Sr 0.23928478377955 0.91666666666667 0.90973225537787 87.620 > 133 144 Sr 0.73928478377955 0.91666666666667 0.90973225537787 87.620 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.0903597 0.0000000 0.0000000 0.0000000 49.9289665 0.0000000 0.0000000 0.0000000 16.1077665 -------------------------- Born effective charges -------------------------- 1 Si -3.9326928 0.0000000 0.0423277 0.0000000 -6.6887996 0.0000000 -0.1293737 0.0000000 -4.0835331 2 Si -3.9326928 0.0000000 -0.0423277 0.0000000 -6.6887996 0.0000000 0.1293737 0.0000000 -4.0835331 3 Si -3.9326928 0.0000000 0.0423277 0.0000000 -6.6887996 0.0000000 -0.1293737 0.0000000 -4.0835331 4 Si -3.9326928 0.0000000 -0.0423277 0.0000000 -6.6887996 0.0000000 0.1293737 0.0000000 -4.0835331 5 Ca 1.7738936 0.0000000 -0.1146570 0.0000000 2.3812395 0.0000000 -0.0337753 0.0000000 1.8415179 6 Ca 1.7738936 0.0000000 0.1146570 0.0000000 2.3812395 0.0000000 0.0337753 0.0000000 1.8415179 7 Ca 1.7738936 0.0000000 0.1146570 0.0000000 2.3812395 0.0000000 0.0337753 0.0000000 1.8415179 8 Ca 1.7738936 0.0000000 -0.1146570 0.0000000 2.3812395 0.0000000 -0.0337753 0.0000000 1.8415179 9 Sr 2.1587992 0.0000000 0.1212048 0.0000000 4.3075601 0.0000000 0.0395585 0.0000000 2.2420152 10 Sr 2.1587992 0.0000000 -0.1212048 0.0000000 4.3075601 0.0000000 -0.0395585 0.0000000 2.2420152 11 Sr 2.1587992 0.0000000 -0.1212048 0.0000000 4.3075601 0.0000000 -0.0395585 0.0000000 2.2420152 12 Sr 2.1587992 0.0000000 0.1212048 0.0000000 4.3075601 0.0000000 0.0395585 0.0000000 2.2420152 ---------------------------------------------------------------------------- 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[ 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[ 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 2026-01-07 22:14:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:14:54]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.972627710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.896035950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.001859719999999 Atomic positions (fractional): 1 Si 0.76824242223916 0.25000000000000 0.89494625441984 28.085 2 Si 0.26824242223916 0.25000000000000 0.60505374558016 28.085 3 Si 0.23175757776084 0.75000000000000 0.10505374558016 28.085 4 Si 0.73175757776084 0.75000000000000 0.39494625441984 28.085 5 Ca 0.35090086896254 0.75000000000000 0.42567022113360 40.078 6 Ca 0.14909913103746 0.25000000000000 0.92567022113360 40.078 7 Ca 0.85090086896254 0.75000000000000 0.07432977886640 40.078 8 Ca 0.64909913103746 0.25000000000000 0.57432977886640 40.078 9 Sr 0.52143043244090 0.25000000000000 0.18053548924427 87.620 10 Sr 0.02143043244090 0.25000000000000 0.31946451075573 87.620 11 Sr 0.97856956755910 0.75000000000000 0.68053548924427 87.620 12 Sr 0.47856956755910 0.75000000000000 0.81946451075573 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.945255420000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.688107850000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.003719439999998 Atomic positions (fractional): 1 Si 0.38412121111958 0.08333333333333 0.44747312720992 28.085 > 1 2 Si 0.88412121111958 0.08333333333333 0.44747312720992 28.085 > 1 3 Si 0.38412121111958 0.41666666666667 0.44747312720992 28.085 > 1 4 Si 0.88412121111958 0.41666666666667 0.44747312720992 28.085 > 1 5 Si 0.38412121111958 0.75000000000000 0.44747312720992 28.085 > 1 6 Si 0.88412121111958 0.75000000000000 0.44747312720992 28.085 > 1 7 Si 0.38412121111958 0.08333333333333 0.94747312720992 28.085 > 1 8 Si 0.88412121111958 0.08333333333333 0.94747312720992 28.085 > 1 9 Si 0.38412121111958 0.41666666666667 0.94747312720992 28.085 > 1 10 Si 0.88412121111958 0.41666666666667 0.94747312720992 28.085 > 1 11 Si 0.38412121111958 0.75000000000000 0.94747312720992 28.085 > 1 12 Si 0.88412121111958 0.75000000000000 0.94747312720992 28.085 > 1 13 Si 0.13412121111958 0.08333333333333 0.30252687279008 28.085 > 13 14 Si 0.63412121111958 0.08333333333333 0.30252687279008 28.085 > 13 15 Si 0.13412121111958 0.41666666666667 0.30252687279008 28.085 > 13 16 Si 0.63412121111958 0.41666666666667 0.30252687279008 28.085 > 13 17 Si 0.13412121111958 0.75000000000000 0.30252687279008 28.085 > 13 18 Si 0.63412121111958 0.75000000000000 0.30252687279008 28.085 > 13 19 Si 0.13412121111958 0.08333333333333 0.80252687279008 28.085 > 13 20 Si 0.63412121111958 0.08333333333333 0.80252687279008 28.085 > 13 21 Si 0.13412121111958 0.41666666666667 0.80252687279008 28.085 > 13 22 Si 0.63412121111958 0.41666666666667 0.80252687279008 28.085 > 13 23 Si 0.13412121111958 0.75000000000000 0.80252687279008 28.085 > 13 24 Si 0.63412121111958 0.75000000000000 0.80252687279008 28.085 > 13 25 Si 0.11587878888042 0.25000000000000 0.05252687279008 28.085 > 25 26 Si 0.61587878888042 0.25000000000000 0.05252687279008 28.085 > 25 27 Si 0.11587878888042 0.58333333333333 0.05252687279008 28.085 > 25 28 Si 0.61587878888042 0.58333333333333 0.05252687279008 28.085 > 25 29 Si 0.11587878888042 0.91666666666667 0.05252687279008 28.085 > 25 30 Si 0.61587878888042 0.91666666666667 0.05252687279008 28.085 > 25 31 Si 0.11587878888042 0.25000000000000 0.55252687279008 28.085 > 25 32 Si 0.61587878888042 0.25000000000000 0.55252687279008 28.085 > 25 33 Si 0.11587878888042 0.58333333333333 0.55252687279008 28.085 > 25 34 Si 0.61587878888042 0.58333333333333 0.55252687279008 28.085 > 25 35 Si 0.11587878888042 0.91666666666667 0.55252687279008 28.085 > 25 36 Si 0.61587878888042 0.91666666666667 0.55252687279008 28.085 > 25 37 Si 0.36587878888042 0.25000000000000 0.19747312720992 28.085 > 37 38 Si 0.86587878888042 0.25000000000000 0.19747312720992 28.085 > 37 39 Si 0.36587878888042 0.58333333333333 0.19747312720992 28.085 > 37 40 Si 0.86587878888042 0.58333333333333 0.19747312720992 28.085 > 37 41 Si 0.36587878888042 0.91666666666667 0.19747312720992 28.085 > 37 42 Si 0.86587878888042 0.91666666666667 0.19747312720992 28.085 > 37 43 Si 0.36587878888042 0.25000000000000 0.69747312720992 28.085 > 37 44 Si 0.86587878888042 0.25000000000000 0.69747312720992 28.085 > 37 45 Si 0.36587878888042 0.58333333333333 0.69747312720992 28.085 > 37 46 Si 0.86587878888042 0.58333333333333 0.69747312720992 28.085 > 37 47 Si 0.36587878888042 0.91666666666667 0.69747312720992 28.085 > 37 48 Si 0.86587878888042 0.91666666666667 0.69747312720992 28.085 > 37 49 Ca 0.17545043448127 0.25000000000000 0.21283511056680 40.078 > 49 50 Ca 0.67545043448127 0.25000000000000 0.21283511056680 40.078 > 49 51 Ca 0.17545043448127 0.58333333333333 0.21283511056680 40.078 > 49 52 Ca 0.67545043448127 0.58333333333333 0.21283511056680 40.078 > 49 53 Ca 0.17545043448127 0.91666666666667 0.21283511056680 40.078 > 49 54 Ca 0.67545043448127 0.91666666666667 0.21283511056680 40.078 > 49 55 Ca 0.17545043448127 0.25000000000000 0.71283511056680 40.078 > 49 56 Ca 0.67545043448127 0.25000000000000 0.71283511056680 40.078 > 49 57 Ca 0.17545043448127 0.58333333333333 0.71283511056680 40.078 > 49 58 Ca 0.67545043448127 0.58333333333333 0.71283511056680 40.078 > 49 59 Ca 0.17545043448127 0.91666666666667 0.71283511056680 40.078 > 49 60 Ca 0.67545043448127 0.91666666666667 0.71283511056680 40.078 > 49 61 Ca 0.07454956551873 0.08333333333333 0.46283511056680 40.078 > 61 62 Ca 0.57454956551873 0.08333333333333 0.46283511056680 40.078 > 61 63 Ca 0.07454956551873 0.41666666666667 0.46283511056680 40.078 > 61 64 Ca 0.57454956551873 0.41666666666667 0.46283511056680 40.078 > 61 65 Ca 0.07454956551873 0.75000000000000 0.46283511056680 40.078 > 61 66 Ca 0.57454956551873 0.75000000000000 0.46283511056680 40.078 > 61 67 Ca 0.07454956551873 0.08333333333333 0.96283511056680 40.078 > 61 68 Ca 0.57454956551873 0.08333333333333 0.96283511056680 40.078 > 61 69 Ca 0.07454956551873 0.41666666666667 0.96283511056680 40.078 > 61 70 Ca 0.57454956551873 0.41666666666667 0.96283511056680 40.078 > 61 71 Ca 0.07454956551873 0.75000000000000 0.96283511056680 40.078 > 61 72 Ca 0.57454956551873 0.75000000000000 0.96283511056680 40.078 > 61 73 Ca 0.42545043448127 0.25000000000000 0.03716488943320 40.078 > 73 74 Ca 0.92545043448127 0.25000000000000 0.03716488943320 40.078 > 73 75 Ca 0.42545043448127 0.58333333333333 0.03716488943320 40.078 > 73 76 Ca 0.92545043448127 0.58333333333333 0.03716488943320 40.078 > 73 77 Ca 0.42545043448127 0.91666666666667 0.03716488943320 40.078 > 73 78 Ca 0.92545043448127 0.91666666666667 0.03716488943320 40.078 > 73 79 Ca 0.42545043448127 0.25000000000000 0.53716488943320 40.078 > 73 80 Ca 0.92545043448127 0.25000000000000 0.53716488943320 40.078 > 73 81 Ca 0.42545043448127 0.58333333333333 0.53716488943320 40.078 > 73 82 Ca 0.92545043448127 0.58333333333333 0.53716488943320 40.078 > 73 83 Ca 0.42545043448127 0.91666666666667 0.53716488943320 40.078 > 73 84 Ca 0.92545043448127 0.91666666666667 0.53716488943320 40.078 > 73 85 Ca 0.32454956551873 0.08333333333333 0.28716488943320 40.078 > 85 86 Ca 0.82454956551873 0.08333333333333 0.28716488943320 40.078 > 85 87 Ca 0.32454956551873 0.41666666666667 0.28716488943320 40.078 > 85 88 Ca 0.82454956551873 0.41666666666667 0.28716488943320 40.078 > 85 89 Ca 0.32454956551873 0.75000000000000 0.28716488943320 40.078 > 85 90 Ca 0.82454956551873 0.75000000000000 0.28716488943320 40.078 > 85 91 Ca 0.32454956551873 0.08333333333333 0.78716488943320 40.078 > 85 92 Ca 0.82454956551873 0.08333333333333 0.78716488943320 40.078 > 85 93 Ca 0.32454956551873 0.41666666666667 0.78716488943320 40.078 > 85 94 Ca 0.82454956551873 0.41666666666667 0.78716488943320 40.078 > 85 95 Ca 0.32454956551873 0.75000000000000 0.78716488943320 40.078 > 85 96 Ca 0.82454956551873 0.75000000000000 0.78716488943320 40.078 > 85 97 Sr 0.26071521622045 0.08333333333333 0.09026774462213 87.620 > 97 98 Sr 0.76071521622045 0.08333333333333 0.09026774462213 87.620 > 97 99 Sr 0.26071521622045 0.41666666666667 0.09026774462213 87.620 > 97 100 Sr 0.76071521622045 0.41666666666667 0.09026774462213 87.620 > 97 101 Sr 0.26071521622045 0.75000000000000 0.09026774462213 87.620 > 97 102 Sr 0.76071521622045 0.75000000000000 0.09026774462213 87.620 > 97 103 Sr 0.26071521622045 0.08333333333333 0.59026774462213 87.620 > 97 104 Sr 0.76071521622045 0.08333333333333 0.59026774462213 87.620 > 97 105 Sr 0.26071521622045 0.41666666666667 0.59026774462213 87.620 > 97 106 Sr 0.76071521622045 0.41666666666667 0.59026774462213 87.620 > 97 107 Sr 0.26071521622045 0.75000000000000 0.59026774462213 87.620 > 97 108 Sr 0.76071521622045 0.75000000000000 0.59026774462213 87.620 > 97 109 Sr 0.01071521622045 0.08333333333333 0.15973225537787 87.620 > 109 110 Sr 0.51071521622045 0.08333333333333 0.15973225537787 87.620 > 109 111 Sr 0.01071521622045 0.41666666666667 0.15973225537787 87.620 > 109 112 Sr 0.51071521622045 0.41666666666667 0.15973225537787 87.620 > 109 113 Sr 0.01071521622045 0.75000000000000 0.15973225537787 87.620 > 109 114 Sr 0.51071521622045 0.75000000000000 0.15973225537787 87.620 > 109 115 Sr 0.01071521622045 0.08333333333333 0.65973225537787 87.620 > 109 116 Sr 0.51071521622045 0.08333333333333 0.65973225537787 87.620 > 109 117 Sr 0.01071521622045 0.41666666666667 0.65973225537787 87.620 > 109 118 Sr 0.51071521622045 0.41666666666667 0.65973225537787 87.620 > 109 119 Sr 0.01071521622045 0.75000000000000 0.65973225537787 87.620 > 109 120 Sr 0.51071521622045 0.75000000000000 0.65973225537787 87.620 > 109 121 Sr 0.48928478377955 0.25000000000000 0.34026774462213 87.620 > 121 122 Sr 0.98928478377955 0.25000000000000 0.34026774462213 87.620 > 121 123 Sr 0.48928478377955 0.58333333333333 0.34026774462213 87.620 > 121 124 Sr 0.98928478377955 0.58333333333333 0.34026774462213 87.620 > 121 125 Sr 0.48928478377955 0.91666666666667 0.34026774462213 87.620 > 121 126 Sr 0.98928478377955 0.91666666666667 0.34026774462213 87.620 > 121 127 Sr 0.48928478377955 0.25000000000000 0.84026774462213 87.620 > 121 128 Sr 0.98928478377955 0.25000000000000 0.84026774462213 87.620 > 121 129 Sr 0.48928478377955 0.58333333333333 0.84026774462213 87.620 > 121 130 Sr 0.98928478377955 0.58333333333333 0.84026774462213 87.620 > 121 131 Sr 0.48928478377955 0.91666666666667 0.84026774462213 87.620 > 121 132 Sr 0.98928478377955 0.91666666666667 0.84026774462213 87.620 > 121 133 Sr 0.23928478377955 0.25000000000000 0.40973225537787 87.620 > 133 134 Sr 0.73928478377955 0.25000000000000 0.40973225537787 87.620 > 133 135 Sr 0.23928478377955 0.58333333333333 0.40973225537787 87.620 > 133 136 Sr 0.73928478377955 0.58333333333333 0.40973225537787 87.620 > 133 137 Sr 0.23928478377955 0.91666666666667 0.40973225537787 87.620 > 133 138 Sr 0.73928478377955 0.91666666666667 0.40973225537787 87.620 > 133 139 Sr 0.23928478377955 0.25000000000000 0.90973225537787 87.620 > 133 140 Sr 0.73928478377955 0.25000000000000 0.90973225537787 87.620 > 133 141 Sr 0.23928478377955 0.58333333333333 0.90973225537787 87.620 > 133 142 Sr 0.73928478377955 0.58333333333333 0.90973225537787 87.620 > 133 143 Sr 0.23928478377955 0.91666666666667 0.90973225537787 87.620 > 133 144 Sr 0.73928478377955 0.91666666666667 0.90973225537787 87.620 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.0903597 0.0000000 0.0000000 0.0000000 49.9289665 0.0000000 0.0000000 0.0000000 16.1077665 -------------------------- Born effective charges -------------------------- 1 Si -3.9326928 0.0000000 0.0423277 0.0000000 -6.6887996 0.0000000 -0.1293737 0.0000000 -4.0835331 2 Si -3.9326928 0.0000000 -0.0423277 0.0000000 -6.6887996 0.0000000 0.1293737 0.0000000 -4.0835331 3 Si -3.9326928 0.0000000 0.0423277 0.0000000 -6.6887996 0.0000000 -0.1293737 0.0000000 -4.0835331 4 Si -3.9326928 0.0000000 -0.0423277 0.0000000 -6.6887996 0.0000000 0.1293737 0.0000000 -4.0835331 5 Ca 1.7738936 0.0000000 -0.1146570 0.0000000 2.3812395 0.0000000 -0.0337753 0.0000000 1.8415179 6 Ca 1.7738936 0.0000000 0.1146570 0.0000000 2.3812395 0.0000000 0.0337753 0.0000000 1.8415179 7 Ca 1.7738936 0.0000000 0.1146570 0.0000000 2.3812395 0.0000000 0.0337753 0.0000000 1.8415179 8 Ca 1.7738936 0.0000000 -0.1146570 0.0000000 2.3812395 0.0000000 -0.0337753 0.0000000 1.8415179 9 Sr 2.1587992 0.0000000 0.1212048 0.0000000 4.3075601 0.0000000 0.0395585 0.0000000 2.2420152 10 Sr 2.1587992 0.0000000 -0.1212048 0.0000000 4.3075601 0.0000000 -0.0395585 0.0000000 2.2420152 11 Sr 2.1587992 0.0000000 -0.1212048 0.0000000 4.3075601 0.0000000 -0.0395585 0.0000000 2.2420152 12 Sr 2.1587992 0.0000000 0.1212048 0.0000000 4.3075601 0.0000000 0.0395585 0.0000000 2.2420152 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 6 10 6 ] 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: 0.59, Number of G-points: 299, Lambda: 0.32 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.489 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.739 ( 0.000 0.000 0.000) 0.000 5.747 ( 0.000 0.000 0.000) 0.000 5.935 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.447 ( 0.000 0.000 0.000) 0.000 6.580 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 7.097 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 25.537 0.000 0.000) 25.537 0.678 ( 31.494 0.000 0.000) 31.494 0.927 ( 43.460 0.000 0.000) 43.460 2.072 ( -8.242 0.000 0.000) 8.242 2.245 ( -2.276 0.000 0.000) 2.276 2.356 ( 1.562 0.000 0.000) 1.562 2.356 ( 1.713 0.000 0.000) 1.713 2.493 ( -8.316 0.000 0.000) 8.316 2.640 ( -3.581 0.000 0.000) 3.581 2.674 ( -2.820 0.000 0.000) 2.820 2.739 ( -1.394 0.000 0.000) 1.394 3.300 ( 2.642 0.000 0.000) 2.642 3.445 ( -2.502 0.000 0.000) 2.502 3.445 ( 2.836 0.000 0.000) 2.836 3.772 ( -3.128 0.000 0.000) 3.128 3.931 ( -0.080 0.000 0.000) 0.080 4.089 ( -5.893 0.000 0.000) 5.893 4.279 ( 4.476 0.000 0.000) 4.476 4.369 ( -22.577 0.000 0.000) 22.577 4.621 ( -1.862 0.000 0.000) 1.862 4.919 ( -0.725 0.000 0.000) 0.725 4.932 ( -9.809 0.000 0.000) 9.809 5.594 ( 5.803 0.000 0.000) 5.803 5.745 ( 5.533 0.000 0.000) 5.533 5.779 ( -7.203 0.000 0.000) 7.203 5.784 ( 4.181 0.000 0.000) 4.181 6.472 ( 2.321 0.000 0.000) 2.321 6.474 ( 8.134 0.000 0.000) 8.134 6.583 ( 0.294 0.000 0.000) 0.294 6.682 ( -0.702 0.000 0.000) 0.702 6.724 ( -0.800 0.000 0.000) 0.800 6.751 ( -3.276 0.000 0.000) 3.276 6.893 ( 4.504 0.000 0.000) 4.504 6.958 ( 2.098 0.000 0.000) 2.098 7.105 ( 1.475 0.000 0.000) 1.475 7.559 ( -2.568 0.000 0.000) 2.568 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 21.440 0.000 0.000) 21.440 1.298 ( 27.379 0.000 0.000) 27.379 1.684 ( 10.550 0.000 0.000) 10.550 1.945 ( 12.268 0.000 0.000) 12.268 2.128 ( -10.064 0.000 0.000) 10.064 2.330 ( -5.997 0.000 0.000) 5.997 2.399 ( 2.506 0.000 0.000) 2.506 2.415 ( 5.776 0.000 0.000) 5.776 2.542 ( -4.899 0.000 0.000) 4.899 2.612 ( -1.839 0.000 0.000) 1.839 2.689 ( -3.242 0.000 0.000) 3.242 3.359 ( 2.574 0.000 0.000) 2.574 3.402 ( -12.103 0.000 0.000) 12.103 3.407 ( -0.885 0.000 0.000) 0.885 3.707 ( -2.715 0.000 0.000) 2.715 3.852 ( -17.957 0.000 0.000) 17.957 3.917 ( -0.847 0.000 0.000) 0.847 3.986 ( -6.526 0.000 0.000) 6.526 4.386 ( 5.207 0.000 0.000) 5.207 4.567 ( -3.284 0.000 0.000) 3.284 4.771 ( -4.675 0.000 0.000) 4.675 4.825 ( -5.883 0.000 0.000) 5.883 5.678 ( 2.423 0.000 0.000) 2.423 5.703 ( -0.472 0.000 0.000) 0.472 5.876 ( 5.178 0.000 0.000) 5.178 5.883 ( 4.289 0.000 0.000) 4.289 6.535 ( 3.364 0.000 0.000) 3.364 6.570 ( 2.023 0.000 0.000) 2.023 6.592 ( 0.504 0.000 0.000) 0.504 6.664 ( -0.896 0.000 0.000) 0.896 6.675 ( -3.698 0.000 0.000) 3.698 6.696 ( -1.862 0.000 0.000) 1.862 6.973 ( 2.236 0.000 0.000) 2.236 6.994 ( 1.081 0.000 0.000) 1.081 7.200 ( 7.422 0.000 0.000) 7.422 7.482 ( -4.766 0.000 0.000) 4.766 ======================= Grid point 3 (4/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -17.169 0.000 0.000) 17.169 1.452 ( 17.169 0.000 0.000) 17.169 1.804 ( -20.486 0.000 0.000) 20.486 1.804 ( 20.486 0.000 0.000) 20.486 2.245 ( -4.076 0.000 0.000) 4.076 2.245 ( 4.076 0.000 0.000) 4.076 2.458 ( -3.204 0.000 0.000) 3.204 2.458 ( 3.204 0.000 0.000) 3.204 2.618 ( -3.012 0.000 0.000) 3.012 2.618 ( 3.013 0.000 0.000) 3.013 2.859 ( -32.643 0.000 0.000) 32.643 2.859 ( 32.643 0.000 0.000) 32.643 3.395 ( -0.813 0.000 0.000) 0.813 3.395 ( 0.813 0.000 0.000) 0.813 3.683 ( -1.304 0.000 0.000) 1.304 3.683 ( 1.304 0.000 0.000) 1.304 3.916 ( -1.158 0.000 0.000) 1.158 3.916 ( 1.158 0.000 0.000) 1.158 4.487 ( -4.354 0.000 0.000) 4.354 4.487 ( 4.354 0.000 0.000) 4.354 4.741 ( -1.557 0.000 0.000) 1.557 4.741 ( 1.557 0.000 0.000) 1.557 5.704 ( -0.221 0.000 0.000) 0.221 5.704 ( 0.221 0.000 0.000) 0.221 5.933 ( -0.006 0.000 0.000) 0.006 5.933 ( 0.006 0.000 0.000) 0.006 6.591 ( -1.279 0.000 0.000) 1.279 6.591 ( 1.279 0.000 0.000) 1.279 6.609 ( -2.369 0.000 0.000) 2.369 6.609 ( 2.369 0.000 0.000) 2.369 6.659 ( -0.971 0.000 0.000) 0.971 6.659 ( 0.971 0.000 0.000) 0.971 6.999 ( -0.511 0.000 0.000) 0.511 6.999 ( 0.511 0.000 0.000) 0.511 7.359 ( -6.964 0.000 0.000) 6.964 7.359 ( 6.964 0.000 0.000) 6.964 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.000 29.142 0.000) 29.142 0.659 ( 0.000 31.723 0.000) 31.723 0.945 ( 0.000 43.920 0.000) 43.920 2.121 ( 0.000 0.555 0.000) 0.555 2.191 ( 0.000 -6.351 0.000) 6.351 2.345 ( 0.000 1.131 0.000) 1.131 2.357 ( 0.000 1.139 0.000) 1.139 2.437 ( 0.000 -9.307 0.000) 9.307 2.630 ( 0.000 -9.086 0.000) 9.086 2.695 ( 0.000 -0.839 0.000) 0.839 2.830 ( 0.000 8.660 0.000) 8.660 3.260 ( 0.000 -8.157 0.000) 8.157 3.701 ( 0.000 1.166 0.000) 1.166 3.740 ( 0.000 -3.346 0.000) 3.346 3.790 ( 0.000 21.306 0.000) 21.306 4.057 ( 0.000 -9.006 0.000) 9.006 4.166 ( 0.000 7.265 0.000) 7.265 4.322 ( 0.000 6.004 0.000) 6.004 4.757 ( 0.000 8.281 0.000) 8.281 4.767 ( 0.000 10.837 0.000) 10.837 4.868 ( 0.000 1.945 0.000) 1.945 5.040 ( 0.000 -3.455 0.000) 3.455 5.507 ( 0.000 1.861 0.000) 1.861 5.638 ( 0.000 -2.894 0.000) 2.894 5.722 ( 0.000 -1.485 0.000) 1.485 5.744 ( 0.000 -0.097 0.000) 0.097 5.880 ( 0.000 -4.633 0.000) 4.633 6.231 ( 0.000 -7.334 0.000) 7.334 6.602 ( 0.000 1.439 0.000) 1.439 6.614 ( 0.000 -6.501 0.000) 6.501 6.753 ( 0.000 0.316 0.000) 0.316 6.883 ( 0.000 4.254 0.000) 4.254 6.904 ( 0.000 -2.103 0.000) 2.103 7.063 ( 0.000 -3.038 0.000) 3.038 7.149 ( 0.000 -1.409 0.000) 1.409 7.514 ( 0.000 6.157 0.000) 6.157 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 16.643 16.035 0.000) 23.111 0.792 ( 16.217 19.949 0.000) 25.709 1.405 ( 31.636 32.231 0.000) 45.163 2.042 ( -6.956 1.203 0.000) 7.060 2.174 ( -2.108 -6.272 0.000) 6.616 2.349 ( 1.343 0.373 0.000) 1.394 2.352 ( -6.958 -8.991 0.000) 11.369 2.363 ( -0.791 0.850 0.000) 1.161 2.631 ( -3.986 -0.864 0.000) 4.078 2.632 ( -0.101 -8.031 0.000) 8.031 2.763 ( -5.431 7.690 0.000) 9.415 3.290 ( 1.492 -7.538 0.000) 7.685 3.626 ( -4.885 6.193 0.000) 7.888 3.739 ( -1.154 -2.076 0.000) 2.375 3.770 ( -1.604 20.544 0.000) 20.607 4.022 ( -3.272 -7.209 0.000) 7.917 4.096 ( -4.628 11.958 0.000) 12.823 4.267 ( -10.269 0.442 0.000) 10.279 4.528 ( -8.505 13.128 0.000) 15.643 4.765 ( -1.086 5.559 0.000) 5.664 4.862 ( -10.683 1.061 0.000) 10.736 4.931 ( -1.583 1.825 0.000) 2.415 5.579 ( 4.825 0.299 0.000) 4.835 5.705 ( 4.796 -3.405 0.000) 5.882 5.748 ( -5.986 -2.635 0.000) 6.541 5.752 ( 2.569 -2.493 0.000) 3.579 5.957 ( 13.634 -9.707 0.000) 16.737 6.324 ( 4.203 -10.099 0.000) 10.939 6.609 ( -0.321 -5.858 0.000) 5.866 6.620 ( 1.797 1.560 0.000) 2.380 6.730 ( -1.976 -0.483 0.000) 2.034 6.898 ( -0.524 -1.660 0.000) 1.741 6.920 ( 2.176 1.174 0.000) 2.472 7.096 ( -4.214 2.849 0.000) 5.086 7.126 ( 6.508 1.970 0.000) 6.800 7.536 ( 1.203 2.968 0.000) 3.202 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 16.354 9.516 0.000) 18.921 1.200 ( 21.042 -2.784 0.000) 21.225 1.858 ( -7.855 6.275 0.000) 10.054 2.061 ( -9.462 -5.357 0.000) 10.873 2.069 ( 23.016 16.370 0.000) 28.244 2.222 ( -3.955 -7.312 0.000) 8.313 2.350 ( 6.111 -0.902 0.000) 6.178 2.415 ( 5.240 -0.109 0.000) 5.241 2.590 ( -0.052 -0.487 0.000) 0.490 2.618 ( -1.445 -5.663 0.000) 5.844 2.637 ( -5.968 6.327 0.000) 8.698 3.264 ( -5.757 -6.807 0.000) 8.915 3.522 ( -4.628 7.587 0.000) 8.887 3.690 ( -9.791 18.208 0.000) 20.674 3.714 ( -0.407 -0.212 0.000) 0.459 3.883 ( -16.196 2.397 0.000) 16.372 3.960 ( -1.806 -1.795 0.000) 2.546 4.017 ( -2.908 10.527 0.000) 10.921 4.518 ( 3.008 9.804 0.000) 10.255 4.662 ( -5.721 -6.575 0.000) 8.715 4.758 ( -1.701 13.125 0.000) 13.235 4.823 ( -6.231 1.767 0.000) 6.477 5.667 ( 3.138 -0.364 0.000) 3.159 5.689 ( 0.232 -1.231 0.000) 1.253 5.807 ( 2.309 -5.834 0.000) 6.274 5.811 ( 3.420 -5.273 0.000) 6.285 6.184 ( 7.860 -11.828 0.000) 14.201 6.353 ( -0.959 -11.923 0.000) 11.962 6.607 ( 0.221 -4.010 0.000) 4.016 6.654 ( -0.654 2.745 0.000) 2.822 6.710 ( 2.516 -0.707 0.000) 2.614 6.879 ( -1.663 2.068 0.000) 2.654 6.945 ( 0.432 -2.721 0.000) 2.755 7.002 ( -4.135 1.001 0.000) 4.255 7.305 ( 9.089 6.448 0.000) 11.144 7.536 ( -1.555 3.481 0.000) 3.813 ======================= Grid point 10 (8/96) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -5.573 -2.431 0.000) 6.080 1.413 ( 5.573 -2.431 0.000) 6.080 1.826 ( -9.519 2.790 0.000) 9.919 1.826 ( 9.519 2.790 0.000) 9.919 2.185 ( -0.152 -4.315 0.000) 4.318 2.185 ( 0.152 -4.315 0.000) 4.318 2.509 ( -5.756 2.955 0.000) 6.470 2.509 ( 5.756 2.955 0.000) 6.470 2.593 ( -1.191 -1.265 0.000) 1.737 2.593 ( 1.191 -1.265 0.000) 1.737 2.899 ( -28.656 2.986 0.000) 28.811 2.899 ( 28.656 2.986 0.000) 28.811 3.482 ( -2.631 8.052 0.000) 8.471 3.482 ( 2.631 8.052 0.000) 8.471 3.736 ( -2.683 3.059 0.000) 4.069 3.736 ( 2.683 3.059 0.000) 4.069 3.968 ( -1.736 5.915 0.000) 6.165 3.968 ( 1.736 5.915 0.000) 6.165 4.581 ( -2.821 1.329 0.000) 3.119 4.581 ( 2.821 1.329 0.000) 3.119 4.743 ( -1.004 7.054 0.000) 7.125 4.743 ( 1.004 7.054 0.000) 7.125 5.700 ( -0.059 -0.050 0.000) 0.077 5.700 ( 0.059 -0.050 0.000) 0.077 5.839 ( -0.494 -7.568 0.000) 7.584 5.839 ( 0.494 -7.568 0.000) 7.584 6.302 ( -3.824 -12.018 0.000) 12.611 6.302 ( 3.825 -12.018 0.000) 12.612 6.622 ( -1.318 -1.227 0.000) 1.801 6.622 ( 1.318 -1.227 0.000) 1.801 6.805 ( -5.073 5.243 0.000) 7.296 6.805 ( 5.073 5.243 0.000) 7.296 6.953 ( -0.742 -4.236 0.000) 4.300 6.953 ( 0.742 -4.236 0.000) 4.300 7.463 ( -5.571 5.892 0.000) 8.108 7.463 ( 5.571 5.892 0.000) 8.108 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.000 28.431 0.000) 28.431 1.273 ( 0.000 27.614 0.000) 27.614 1.741 ( 0.000 32.705 0.000) 32.705 2.044 ( 0.000 -7.151 0.000) 7.151 2.155 ( 0.000 2.992 0.000) 2.992 2.262 ( 0.000 -7.560 0.000) 7.560 2.373 ( 0.000 0.838 0.000) 0.838 2.380 ( 0.000 2.095 0.000) 2.095 2.449 ( 0.000 -7.964 0.000) 7.964 2.674 ( 0.000 -0.998 0.000) 0.998 2.997 ( 0.000 7.355 0.000) 7.355 3.078 ( 0.000 -9.244 0.000) 9.244 3.732 ( 0.000 1.892 0.000) 1.892 3.767 ( 0.000 7.125 0.000) 7.125 3.802 ( 0.000 -14.500 0.000) 14.500 4.209 ( 0.000 16.989 0.000) 16.989 4.286 ( 0.000 4.407 0.000) 4.407 4.426 ( 0.000 4.712 0.000) 4.712 4.912 ( 0.000 2.032 0.000) 2.032 4.946 ( 0.000 -5.622 0.000) 5.622 4.987 ( 0.000 8.404 0.000) 8.404 5.046 ( 0.000 17.935 0.000) 17.935 5.558 ( 0.000 2.108 0.000) 2.108 5.589 ( 0.000 -0.632 0.000) 0.632 5.688 ( 0.000 -1.565 0.000) 1.565 5.750 ( 0.000 0.701 0.000) 0.701 5.780 ( 0.000 -4.486 0.000) 4.486 6.064 ( 0.000 -8.109 0.000) 8.109 6.506 ( 0.000 -1.317 0.000) 1.317 6.624 ( 0.000 0.865 0.000) 0.865 6.733 ( 0.000 -1.859 0.000) 1.859 6.857 ( 0.000 -2.136 0.000) 2.136 6.962 ( 0.000 1.990 0.000) 1.990 6.978 ( 0.000 -5.375 0.000) 5.375 7.114 ( 0.000 -2.189 0.000) 2.189 7.658 ( 0.000 6.812 0.000) 6.812 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -1.636 23.635 0.000) 23.691 1.260 ( 6.685 24.079 0.000) 24.990 2.021 ( 20.650 24.599 0.000) 32.118 2.029 ( -1.653 -6.944 0.000) 7.138 2.113 ( -4.092 5.698 0.000) 7.015 2.187 ( -5.677 -6.677 0.000) 8.765 2.340 ( -0.561 -0.588 0.000) 0.813 2.410 ( -0.063 3.529 0.000) 3.529 2.474 ( 1.732 -6.848 0.000) 7.063 2.619 ( -3.467 -0.301 0.000) 3.481 2.907 ( -6.431 5.723 0.000) 8.609 3.121 ( 1.596 -8.409 0.000) 8.560 3.712 ( -2.199 -0.370 0.000) 2.230 3.746 ( -1.509 9.132 0.000) 9.256 3.810 ( 0.829 -12.110 0.000) 12.139 4.148 ( -5.941 12.147 0.000) 13.522 4.292 ( 0.234 6.919 0.000) 6.923 4.348 ( -8.168 8.947 0.000) 12.115 4.699 ( -13.926 -5.224 0.000) 14.873 4.764 ( -8.475 6.472 0.000) 10.664 5.052 ( 0.581 8.669 0.000) 8.688 5.054 ( -2.418 11.787 0.000) 12.033 5.613 ( 3.343 1.778 0.000) 3.787 5.640 ( 1.751 -2.015 0.000) 2.670 5.699 ( -1.429 -1.244 0.000) 1.895 5.706 ( 1.228 -1.550 0.000) 1.978 5.872 ( 9.893 -1.288 0.000) 9.977 6.138 ( 3.712 -7.496 0.000) 8.364 6.506 ( 0.185 -1.700 0.000) 1.710 6.632 ( 1.430 -0.193 0.000) 1.443 6.707 ( -2.127 -1.487 0.000) 2.595 6.851 ( -0.447 -2.346 0.000) 2.388 6.906 ( -1.416 -2.621 0.000) 2.979 7.097 ( -1.804 -1.482 0.000) 2.335 7.150 ( 10.736 -0.559 0.000) 10.751 7.632 ( -2.223 4.711 0.000) 5.209 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 6.895 9.044 0.000) 11.373 1.397 ( 4.611 12.881 0.000) 13.681 1.973 ( -3.050 -1.715 0.000) 3.499 2.003 ( -4.943 8.987 0.000) 10.257 2.093 ( -2.134 -4.841 0.000) 5.290 2.247 ( -6.537 -0.377 0.000) 6.548 2.419 ( 4.666 1.050 0.000) 4.783 2.503 ( 0.839 -4.811 0.000) 4.884 2.520 ( 20.640 13.025 0.000) 24.406 2.594 ( 0.561 1.010 0.000) 1.155 2.760 ( -7.168 5.492 0.000) 9.030 3.100 ( -4.256 -9.184 0.000) 10.122 3.626 ( -3.700 1.862 0.000) 4.142 3.760 ( 2.428 9.144 0.000) 9.461 3.836 ( 1.272 -4.397 0.000) 4.577 3.935 ( -14.543 2.459 0.000) 14.749 4.154 ( -6.732 19.608 0.000) 20.731 4.254 ( -5.246 10.594 0.000) 11.822 4.493 ( -3.662 -8.246 0.000) 9.022 4.618 ( -6.107 0.169 0.000) 6.110 4.993 ( -1.439 12.966 0.000) 13.046 5.038 ( -1.475 10.967 0.000) 11.066 5.645 ( 1.294 -3.264 0.000) 3.511 5.676 ( 2.486 -0.928 0.000) 2.654 5.720 ( -0.014 -0.304 0.000) 0.304 5.740 ( 1.376 0.377 0.000) 1.426 6.064 ( 7.107 -1.969 0.000) 7.375 6.178 ( 0.349 -5.157 0.000) 5.169 6.521 ( 1.415 -2.609 0.000) 2.968 6.630 ( -2.901 -3.190 0.000) 4.312 6.732 ( 5.997 1.440 0.000) 6.167 6.847 ( 0.197 -2.901 0.000) 2.907 6.883 ( -1.032 -3.169 0.000) 3.333 7.027 ( -5.087 0.659 0.000) 5.130 7.367 ( 9.039 -0.741 0.000) 9.069 7.579 ( -2.680 0.386 0.000) 2.707 ======================= Grid point 17 (12/96) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -4.080 2.119 0.000) 4.598 1.403 ( 4.080 2.119 0.000) 4.598 1.942 ( -0.581 8.403 0.000) 8.423 1.942 ( 0.581 8.403 0.000) 8.423 2.116 ( -4.304 -2.282 0.000) 4.872 2.116 ( 4.305 -2.282 0.000) 4.872 2.496 ( -2.069 -2.410 0.000) 3.177 2.496 ( 2.069 -2.410 0.000) 3.177 2.633 ( -4.078 3.738 0.000) 5.532 2.633 ( 4.078 3.738 0.000) 5.532 2.914 ( -14.321 -2.443 0.000) 14.528 2.914 ( 14.321 -2.443 0.000) 14.528 3.658 ( -8.336 6.032 0.000) 10.290 3.658 ( 8.337 6.032 0.000) 10.290 3.825 ( -2.819 7.684 0.000) 8.185 3.825 ( 2.819 7.684 0.000) 8.185 4.128 ( -4.124 8.653 0.000) 9.586 4.128 ( 4.124 8.653 0.000) 9.586 4.512 ( -3.679 -3.429 0.000) 5.029 4.512 ( 3.679 -3.429 0.000) 5.029 5.002 ( -1.603 12.629 0.000) 12.731 5.002 ( 1.603 12.629 0.000) 12.731 5.683 ( -1.685 -4.764 0.000) 5.053 5.683 ( 1.685 -4.764 0.000) 5.053 5.735 ( -1.410 1.874 0.000) 2.345 5.735 ( 1.410 1.874 0.000) 2.345 6.159 ( -2.359 -2.792 0.000) 3.655 6.159 ( 2.359 -2.792 0.000) 3.655 6.566 ( -2.774 -3.093 0.000) 4.155 6.566 ( 2.774 -3.093 0.000) 4.155 6.860 ( -0.771 -3.799 0.000) 3.877 6.860 ( 0.771 -3.799 0.000) 3.877 6.888 ( -7.557 2.268 0.000) 7.890 6.888 ( 7.557 2.268 0.000) 7.890 7.509 ( -4.614 -1.421 0.000) 4.828 7.509 ( 4.614 -1.421 0.000) 4.828 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 0.000 24.038 0.000) 24.038 1.743 ( 0.000 17.397 0.000) 17.397 1.924 ( 0.000 -4.216 0.000) 4.216 2.128 ( 0.000 -5.789 0.000) 5.789 2.220 ( 0.000 12.284 0.000) 12.284 2.247 ( 0.000 5.953 0.000) 5.953 2.326 ( 0.000 -3.393 0.000) 3.393 2.425 ( 0.000 4.915 0.000) 4.915 2.431 ( 0.000 3.982 0.000) 3.982 2.665 ( 0.000 0.124 0.000) 0.124 2.893 ( 0.000 -8.835 0.000) 8.835 3.071 ( 0.000 -3.405 0.000) 3.405 3.579 ( 0.000 -2.853 0.000) 2.853 3.790 ( 0.000 4.282 0.000) 4.282 4.037 ( 0.000 18.386 0.000) 18.386 4.361 ( 0.000 3.121 0.000) 3.121 4.404 ( 0.000 1.481 0.000) 1.481 4.533 ( 0.000 5.935 0.000) 5.935 4.824 ( 0.000 -5.534 0.000) 5.534 4.937 ( 0.000 0.051 0.000) 0.051 5.076 ( 0.000 0.809 0.000) 0.809 5.418 ( 0.000 17.425 0.000) 17.425 5.524 ( 0.000 -6.501 0.000) 6.501 5.653 ( 0.000 6.829 0.000) 6.829 5.667 ( 0.000 -0.356 0.000) 0.356 5.713 ( 0.000 -1.720 0.000) 1.720 5.762 ( 0.000 0.179 0.000) 0.179 5.923 ( 0.000 -5.338 0.000) 5.338 6.641 ( 0.000 14.283 0.000) 14.283 6.645 ( 0.000 1.053 0.000) 1.053 6.683 ( 0.000 -3.097 0.000) 3.097 6.827 ( 0.000 -0.701 0.000) 0.701 6.843 ( 0.000 -7.538 0.000) 7.538 6.947 ( 0.000 -3.128 0.000) 3.128 7.054 ( 0.000 -3.726 0.000) 3.726 7.747 ( 0.000 0.923 0.000) 0.923 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -7.128 18.523 0.000) 19.847 1.701 ( -2.895 16.019 0.000) 16.278 1.937 ( 2.009 0.325 0.000) 2.035 2.082 ( -3.337 -3.969 0.000) 5.186 2.224 ( 0.453 4.737 0.000) 4.758 2.301 ( -1.610 3.311 0.000) 3.681 2.375 ( 3.781 -2.055 0.000) 4.303 2.398 ( 3.522 5.870 0.000) 6.846 2.509 ( 4.678 5.926 0.000) 7.550 2.630 ( -1.975 1.345 0.000) 2.389 2.887 ( -0.988 -8.322 0.000) 8.380 3.022 ( -4.469 -2.802 0.000) 5.274 3.623 ( 4.136 -2.990 0.000) 5.103 3.737 ( -4.252 3.363 0.000) 5.421 4.048 ( 1.023 19.605 0.000) 19.632 4.266 ( -11.481 2.035 0.000) 11.660 4.376 ( 0.843 0.395 0.000) 0.931 4.537 ( -0.594 5.873 0.000) 5.903 4.617 ( -13.350 -1.167 0.000) 13.401 4.809 ( -10.524 -0.416 0.000) 10.532 5.143 ( 2.649 0.792 0.000) 2.765 5.352 ( -5.120 15.640 0.000) 16.457 5.582 ( 3.398 -5.123 0.000) 6.147 5.632 ( -2.596 0.843 0.000) 2.730 5.699 ( 2.663 0.233 0.000) 2.673 5.739 ( 4.358 5.087 0.000) 6.698 5.850 ( 8.104 -1.559 0.000) 8.252 6.024 ( 6.053 -3.617 0.000) 7.051 6.621 ( -1.731 -1.285 0.000) 2.155 6.621 ( -1.803 12.839 0.000) 12.965 6.676 ( 0.497 -1.345 0.000) 1.434 6.817 ( -0.748 -0.723 0.000) 1.041 6.820 ( -0.718 -5.130 0.000) 5.180 7.047 ( -0.666 -3.314 0.000) 3.380 7.091 ( 10.108 -4.915 0.000) 11.240 7.682 ( -5.744 -0.631 0.000) 5.778 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -3.647 14.203 0.000) 14.663 1.600 ( -5.792 6.510 0.000) 8.713 2.011 ( 2.515 -0.105 0.000) 2.517 2.042 ( 2.350 4.318 0.000) 4.916 2.191 ( -6.180 4.094 0.000) 7.413 2.215 ( -2.607 2.575 0.000) 3.664 2.447 ( 2.448 0.114 0.000) 2.451 2.455 ( 1.308 2.198 0.000) 2.558 2.613 ( 3.491 2.113 0.000) 4.080 2.671 ( 6.625 0.428 0.000) 6.639 2.830 ( -4.807 -1.612 0.000) 5.070 2.910 ( -5.344 -7.126 0.000) 8.907 3.667 ( -0.896 3.648 0.000) 3.756 3.750 ( 7.988 -1.935 0.000) 8.219 3.987 ( -13.806 2.511 0.000) 14.033 4.073 ( -0.016 17.867 0.000) 17.867 4.310 ( -7.170 -6.364 0.000) 9.586 4.461 ( 0.633 7.621 0.000) 7.647 4.477 ( -6.375 9.989 0.000) 11.850 4.598 ( -6.964 -1.442 0.000) 7.111 5.178 ( 1.136 3.695 0.000) 3.866 5.252 ( -3.789 12.490 0.000) 13.052 5.607 ( -0.166 0.271 0.000) 0.318 5.620 ( 0.334 -3.225 0.000) 3.242 5.757 ( 2.549 1.445 0.000) 2.931 5.802 ( 1.240 3.955 0.000) 4.145 6.035 ( 7.785 -2.568 0.000) 8.198 6.123 ( 3.109 -0.943 0.000) 3.249 6.574 ( -2.254 -1.980 0.000) 3.000 6.576 ( -2.157 8.656 0.000) 8.921 6.749 ( 6.222 0.387 0.000) 6.234 6.803 ( -0.423 -0.904 0.000) 0.998 6.810 ( -0.294 -3.597 0.000) 3.609 7.015 ( -3.002 -1.834 0.000) 3.518 7.291 ( 8.052 -6.204 0.000) 10.165 7.541 ( -6.693 -4.283 0.000) 7.946 ======================= Grid point 24 (16/96) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -2.286 7.711 0.000) 8.043 1.507 ( 2.286 7.711 0.000) 8.043 2.063 ( -4.625 -1.439 0.000) 4.844 2.063 ( 4.626 -1.439 0.000) 4.844 2.145 ( -4.591 8.255 0.000) 9.446 2.145 ( 4.591 8.255 0.000) 9.446 2.469 ( -0.019 0.603 0.000) 0.604 2.469 ( 0.019 0.603 0.000) 0.604 2.708 ( -5.833 3.026 0.000) 6.571 2.708 ( 5.833 3.026 0.000) 6.571 2.804 ( -5.403 -7.704 0.000) 9.410 2.804 ( 5.403 -7.704 0.000) 9.410 3.743 ( -8.314 3.905 0.000) 9.185 3.743 ( 8.314 3.905 0.000) 9.186 3.947 ( -9.986 1.935 0.000) 10.172 3.947 ( 9.986 1.935 0.000) 10.172 4.315 ( -6.560 8.607 0.000) 10.822 4.315 ( 6.560 8.607 0.000) 10.822 4.511 ( -3.090 3.784 0.000) 4.885 4.511 ( 3.091 3.784 0.000) 4.886 5.201 ( -1.359 7.728 0.000) 7.847 5.201 ( 1.359 7.728 0.000) 7.847 5.613 ( -0.570 -1.579 0.000) 1.678 5.613 ( 0.570 -1.579 0.000) 1.678 5.798 ( -1.248 2.695 0.000) 2.970 5.798 ( 1.248 2.695 0.000) 2.970 6.139 ( -1.954 -1.018 0.000) 2.204 6.139 ( 1.954 -1.018 0.000) 2.204 6.548 ( -0.088 2.410 0.000) 2.412 6.548 ( 0.088 2.410 0.000) 2.412 6.802 ( -0.179 -1.559 0.000) 1.570 6.802 ( 0.179 -1.559 0.000) 1.570 6.905 ( -7.225 -0.525 0.000) 7.244 6.905 ( 7.225 -0.525 0.000) 7.244 7.422 ( -5.144 -6.611 0.000) 8.377 7.422 ( 5.144 -6.611 0.000) 8.377 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 0.000 -0.160 0.000) 0.160 1.992 ( 0.000 8.513 0.000) 8.513 2.009 ( 0.000 -4.799 0.000) 4.799 2.153 ( 0.000 16.652 0.000) 16.652 2.261 ( 0.000 -4.028 0.000) 4.028 2.332 ( 0.000 4.028 0.000) 4.028 2.386 ( 0.000 7.191 0.000) 7.191 2.545 ( 0.000 3.977 0.000) 3.977 2.559 ( 0.000 6.608 0.000) 6.608 2.659 ( 0.000 -1.062 0.000) 1.062 2.714 ( 0.000 -8.727 0.000) 8.727 2.850 ( 0.000 -14.523 0.000) 14.523 3.722 ( 0.000 13.416 0.000) 13.416 3.924 ( 0.000 9.001 0.000) 9.001 4.300 ( 0.000 -10.332 0.000) 10.332 4.324 ( 0.000 -3.158 0.000) 3.158 4.498 ( 0.000 19.988 0.000) 19.988 4.667 ( 0.000 6.944 0.000) 6.944 4.791 ( 0.000 3.888 0.000) 3.888 4.904 ( 0.000 -3.353 0.000) 3.353 5.043 ( 0.000 -3.738 0.000) 3.738 5.298 ( 0.000 -15.014 0.000) 15.014 5.666 ( 0.000 3.211 0.000) 3.211 5.677 ( 0.000 1.334 0.000) 1.334 5.753 ( 0.000 -1.166 0.000) 1.166 5.761 ( 0.000 -0.462 0.000) 0.462 5.781 ( 0.000 11.323 0.000) 11.323 5.901 ( 0.000 5.292 0.000) 5.292 6.601 ( 0.000 -4.827 0.000) 4.827 6.612 ( 0.000 -5.862 0.000) 5.862 6.743 ( 0.000 0.098 0.000) 0.098 6.832 ( 0.000 1.325 0.000) 1.325 6.862 ( 0.000 -4.375 0.000) 4.375 6.967 ( 0.000 -4.521 0.000) 4.521 7.013 ( 0.000 20.175 0.000) 20.175 7.671 ( 0.000 -8.583 0.000) 8.583 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( -5.218 1.623 0.000) 5.465 1.938 ( -5.117 10.850 0.000) 11.996 1.982 ( -2.085 -4.581 0.000) 5.033 2.143 ( 0.704 12.545 0.000) 12.565 2.234 ( -2.606 -3.382 0.000) 4.270 2.390 ( -0.369 5.302 0.000) 5.315 2.420 ( 6.213 6.140 0.000) 8.735 2.508 ( -0.684 5.300 0.000) 5.344 2.599 ( 1.499 1.795 0.000) 2.338 2.636 ( -1.567 -0.660 0.000) 1.700 2.684 ( -2.174 -10.684 0.000) 10.903 2.865 ( 0.341 -10.935 0.000) 10.940 3.735 ( 1.595 11.877 0.000) 11.984 3.856 ( -5.176 8.046 0.000) 9.567 4.228 ( -7.241 -6.573 0.000) 9.779 4.259 ( -6.354 -8.327 0.000) 10.475 4.500 ( 0.260 20.490 0.000) 20.491 4.608 ( -3.654 3.102 0.000) 4.793 4.696 ( -5.563 7.262 0.000) 9.147 4.771 ( -10.758 -3.194 0.000) 11.222 5.118 ( 5.163 -2.401 0.000) 5.693 5.402 ( 7.378 -12.308 0.000) 14.349 5.644 ( -3.249 8.696 0.000) 9.283 5.683 ( -3.284 6.432 0.000) 7.222 5.712 ( 2.923 1.354 0.000) 3.221 5.810 ( 5.242 -2.325 0.000) 5.734 5.824 ( 2.535 2.317 0.000) 3.434 6.007 ( 6.188 1.395 0.000) 6.344 6.561 ( -1.902 -3.712 0.000) 4.171 6.626 ( 1.761 -4.320 0.000) 4.665 6.769 ( 2.023 1.407 0.000) 2.464 6.825 ( -0.705 1.627 0.000) 1.773 6.952 ( -3.594 7.869 0.000) 8.650 6.968 ( 8.096 -6.594 0.000) 10.442 6.978 ( -0.938 6.380 0.000) 6.449 7.587 ( -7.492 -8.841 0.000) 11.588 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -3.847 5.441 0.000) 6.663 1.801 ( -6.977 12.439 0.000) 14.262 1.951 ( -0.070 -4.541 0.000) 4.541 2.136 ( -6.590 -4.193 0.000) 7.811 2.196 ( 3.956 8.538 0.000) 9.410 2.361 ( -2.221 5.819 0.000) 6.228 2.524 ( 1.045 4.895 0.000) 5.006 2.526 ( 2.957 6.977 0.000) 7.578 2.599 ( 0.046 -5.928 0.000) 5.929 2.642 ( -1.562 -11.800 0.000) 11.902 2.653 ( 2.919 0.932 0.000) 3.064 2.833 ( -3.426 -5.146 0.000) 6.182 3.774 ( -1.335 6.410 0.000) 6.548 3.803 ( 5.026 6.690 0.000) 8.367 4.020 ( -11.121 -0.060 0.000) 11.121 4.098 ( -8.017 -8.748 0.000) 11.866 4.485 ( -2.363 15.217 0.000) 15.399 4.551 ( -8.393 -0.699 0.000) 8.422 4.574 ( 0.259 -1.244 0.000) 1.271 4.618 ( -1.411 6.974 0.000) 7.115 5.238 ( 6.119 3.431 0.000) 7.015 5.520 ( -7.041 12.777 0.000) 14.589 5.530 ( 4.644 -6.307 0.000) 7.832 5.652 ( -1.369 3.519 0.000) 3.776 5.778 ( 3.001 1.386 0.000) 3.306 5.852 ( 0.011 1.186 0.000) 1.186 5.945 ( 6.645 -5.532 0.000) 8.647 6.088 ( 1.083 -4.187 0.000) 4.325 6.562 ( 2.415 1.288 0.000) 2.737 6.700 ( 4.979 -4.123 0.000) 6.464 6.788 ( -4.279 5.348 0.000) 6.849 6.820 ( 2.946 4.248 0.000) 5.170 6.846 ( -3.858 8.564 0.000) 9.393 6.969 ( -1.225 -0.884 0.000) 1.510 7.134 ( 6.872 -8.753 0.000) 11.128 7.400 ( -8.971 -9.488 0.000) 13.057 ======================= Grid point 31 (20/96) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -2.494 9.781 0.000) 10.094 1.693 ( 2.494 9.781 0.000) 10.094 2.002 ( -5.026 -4.363 0.000) 6.655 2.002 ( 5.026 -4.363 0.000) 6.655 2.290 ( -4.478 6.005 0.000) 7.491 2.290 ( 4.478 6.005 0.000) 7.491 2.539 ( -0.725 5.169 0.000) 5.219 2.539 ( 0.725 5.169 0.000) 5.219 2.620 ( -1.095 -8.752 0.000) 8.820 2.620 ( 1.095 -8.752 0.000) 8.820 2.739 ( -4.933 -0.906 0.000) 5.015 2.739 ( 4.933 -0.906 0.000) 5.015 3.826 ( -6.349 3.884 0.000) 7.443 3.826 ( 6.349 3.884 0.000) 7.443 3.937 ( -7.331 -1.729 0.000) 7.532 3.937 ( 7.331 -1.729 0.000) 7.532 4.452 ( -0.844 5.785 0.000) 5.846 4.452 ( 0.844 5.785 0.000) 5.846 4.599 ( -1.288 2.042 0.000) 2.414 4.599 ( 1.288 2.042 0.000) 2.414 5.372 ( -6.792 9.584 0.000) 11.746 5.372 ( 6.792 9.584 0.000) 11.746 5.607 ( -2.910 0.097 0.000) 2.911 5.607 ( 2.910 0.097 0.000) 2.911 5.830 ( -1.932 1.147 0.000) 2.247 5.830 ( 1.932 1.147 0.000) 2.247 6.057 ( -3.725 -6.980 0.000) 7.911 6.057 ( 3.725 -6.980 0.000) 7.911 6.658 ( -6.281 6.513 0.000) 9.049 6.658 ( 6.281 6.513 0.000) 9.049 6.793 ( -3.036 -0.142 0.000) 3.040 6.793 ( 3.037 -0.142 0.000) 3.040 6.902 ( -4.667 2.177 0.000) 5.150 6.902 ( 4.668 2.177 0.000) 5.150 7.253 ( -5.338 -9.694 0.000) 11.066 7.253 ( 5.338 -9.694 0.000) 11.066 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 0.000 -3.559 0.000) 3.559 1.916 ( 0.000 3.559 0.000) 3.559 2.143 ( 0.000 -6.757 0.000) 6.757 2.143 ( 0.000 6.757 0.000) 6.757 2.404 ( 0.000 -4.470 0.000) 4.470 2.404 ( 0.000 4.470 0.000) 4.470 2.522 ( 0.000 -5.365 0.000) 5.365 2.522 ( 0.000 5.365 0.000) 5.365 2.605 ( 0.000 -4.648 0.000) 4.648 2.605 ( 0.000 4.648 0.000) 4.648 2.642 ( 0.000 -1.392 0.000) 1.392 2.642 ( 0.000 1.392 0.000) 1.392 4.029 ( 0.000 -15.235 0.000) 15.235 4.029 ( 0.000 15.235 0.000) 15.235 4.142 ( 0.000 -11.381 0.000) 11.381 4.142 ( 0.000 11.381 0.000) 11.381 4.805 ( 0.000 -6.158 0.000) 6.158 4.805 ( 0.000 6.158 0.000) 6.158 4.928 ( 0.000 -7.377 0.000) 7.377 4.928 ( 0.000 7.377 0.000) 7.377 4.932 ( 0.000 -20.218 0.000) 20.218 4.932 ( 0.000 20.218 0.000) 20.218 5.713 ( 0.000 -2.596 0.000) 2.596 5.713 ( 0.000 2.596 0.000) 2.596 5.716 ( 0.000 -2.211 0.000) 2.211 5.716 ( 0.000 2.211 0.000) 2.211 5.961 ( 0.000 -3.176 0.000) 3.176 5.961 ( 0.000 3.176 0.000) 3.176 6.528 ( 0.000 -0.282 0.000) 0.282 6.528 ( 0.000 0.282 0.000) 0.282 6.786 ( 0.000 -3.085 0.000) 3.085 6.786 ( 0.000 3.085 0.000) 3.085 6.882 ( 0.000 -3.492 0.000) 3.492 6.882 ( 0.000 3.492 0.000) 3.492 7.404 ( 0.000 -16.969 0.000) 16.969 7.404 ( 0.000 16.969 0.000) 16.969 ======================= Grid point 37 (22/96) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -2.832 -4.511 0.000) 5.326 1.881 ( -2.832 4.511 0.000) 5.326 2.119 ( -2.844 -7.314 0.000) 7.847 2.119 ( -2.844 7.314 0.000) 7.847 2.395 ( -0.407 -11.593 0.000) 11.600 2.395 ( -0.407 11.593 0.000) 11.600 2.504 ( -1.363 -5.132 0.000) 5.310 2.504 ( -1.363 5.132 0.000) 5.310 2.627 ( -1.024 -1.842 0.000) 2.107 2.627 ( -1.024 1.842 0.000) 2.107 2.646 ( 2.964 -9.380 0.000) 9.837 2.646 ( 2.964 9.380 0.000) 9.837 4.012 ( -1.685 -13.453 0.000) 13.558 4.012 ( -1.685 13.453 0.000) 13.558 4.052 ( -7.005 -10.643 0.000) 12.742 4.052 ( -7.005 10.643 0.000) 12.742 4.689 ( -8.803 -4.433 0.000) 9.856 4.689 ( -8.803 4.433 0.000) 9.856 4.792 ( -5.381 -2.961 0.000) 6.142 4.792 ( -5.381 2.961 0.000) 6.142 5.141 ( 10.973 -9.095 0.000) 14.252 5.141 ( 10.973 9.095 0.000) 14.252 5.726 ( 0.224 -2.838 0.000) 2.847 5.726 ( 0.224 2.838 0.000) 2.847 5.756 ( 3.471 -2.723 0.000) 4.412 5.756 ( 3.471 2.724 0.000) 4.412 5.960 ( -0.423 -7.422 0.000) 7.434 5.960 ( -0.423 7.422 0.000) 7.434 6.542 ( 1.884 -2.601 0.000) 3.212 6.542 ( 1.884 2.601 0.000) 3.212 6.843 ( 4.821 -5.234 0.000) 7.116 6.843 ( 4.821 5.234 0.000) 7.116 6.880 ( -0.254 -3.669 0.000) 3.678 6.880 ( -0.254 3.669 0.000) 3.678 7.328 ( -6.742 -15.970 0.000) 17.335 7.328 ( -6.742 15.970 0.000) 17.335 ======================= Grid point 39 (23/96) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -0.670 -6.396 0.000) 6.431 1.834 ( -0.670 6.396 0.000) 6.431 2.013 ( -6.831 -8.148 0.000) 10.633 2.013 ( -6.831 8.148 0.000) 10.633 2.399 ( 0.828 -11.315 0.000) 11.345 2.399 ( 0.828 11.315 0.000) 11.345 2.471 ( -1.889 -5.750 0.000) 6.052 2.471 ( -1.889 5.750 0.000) 6.052 2.626 ( 1.354 -3.705 0.000) 3.944 2.626 ( 1.354 3.705 0.000) 3.944 2.690 ( 0.705 -8.130 0.000) 8.161 2.690 ( 0.705 8.130 0.000) 8.161 3.921 ( -4.282 -8.025 0.000) 9.096 3.921 ( -4.282 8.025 0.000) 9.096 3.956 ( -3.550 -6.337 0.000) 7.263 3.956 ( -3.550 6.337 0.000) 7.263 4.544 ( -3.273 -0.775 0.000) 3.363 4.544 ( -3.273 0.775 0.000) 3.363 4.678 ( -5.736 -2.929 0.000) 6.441 4.678 ( -5.736 2.929 0.000) 6.441 5.363 ( 9.982 -8.675 0.000) 13.225 5.363 ( 9.982 8.675 0.000) 13.225 5.687 ( -4.305 -2.575 0.000) 5.016 5.687 ( -4.305 2.575 0.000) 5.016 5.837 ( 3.759 -4.448 0.000) 5.823 5.837 ( 3.759 4.448 0.000) 5.823 5.939 ( -1.460 -8.491 0.000) 8.616 5.939 ( -1.460 8.491 0.000) 8.616 6.620 ( 5.500 -3.680 0.000) 6.618 6.620 ( 5.500 3.680 0.000) 6.618 6.859 ( -2.438 -3.418 0.000) 4.199 6.859 ( -2.438 3.418 0.000) 4.199 6.953 ( 4.994 -8.314 0.000) 9.698 6.953 ( 4.994 8.314 0.000) 9.698 7.163 ( -7.744 -13.302 0.000) 15.391 7.163 ( -7.744 13.302 0.000) 15.391 ======================= Grid point 41 (24/96) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -4.904 -7.824 0.000) 9.234 1.878 ( 4.904 -7.824 0.000) 9.234 1.878 ( -4.904 7.824 0.000) 9.234 1.878 ( 4.904 7.824 0.000) 9.234 2.429 ( -1.927 -8.043 0.000) 8.271 2.429 ( 1.927 -8.043 0.000) 8.271 2.429 ( -1.927 8.043 0.000) 8.271 2.429 ( 1.927 8.043 0.000) 8.271 2.671 ( -2.193 -5.376 0.000) 5.806 2.671 ( 2.193 -5.376 0.000) 5.806 2.671 ( -2.193 5.376 0.000) 5.806 2.671 ( 2.193 5.376 0.000) 5.806 3.893 ( -1.452 -2.624 0.000) 2.999 3.893 ( 1.452 -2.624 0.000) 2.999 3.893 ( -1.452 2.624 0.000) 2.999 3.893 ( 1.452 2.624 0.000) 2.999 4.564 ( -4.310 -4.580 0.000) 6.289 4.564 ( 4.310 -4.580 0.000) 6.289 4.564 ( -4.310 4.580 0.000) 6.289 4.564 ( 4.310 4.580 0.000) 6.290 5.553 ( -8.051 -6.447 0.000) 10.315 5.553 ( 8.051 -6.447 0.000) 10.315 5.553 ( -8.051 6.447 0.000) 10.315 5.553 ( 8.051 6.447 0.000) 10.315 5.901 ( -2.294 -6.544 0.000) 6.934 5.901 ( 2.294 -6.544 0.000) 6.934 5.901 ( -2.294 6.544 0.000) 6.934 5.901 ( 2.294 6.544 0.000) 6.934 6.756 ( -6.807 -3.226 0.000) 7.533 6.756 ( -6.807 3.226 0.000) 7.533 6.756 ( 6.807 -3.226 0.000) 7.533 6.756 ( 6.807 3.226 0.000) 7.533 7.043 ( -4.095 -10.097 0.000) 10.896 7.043 ( 4.095 -10.097 0.000) 10.896 7.043 ( -4.095 10.097 0.000) 10.896 7.043 ( 4.095 10.097 0.000) 10.896 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 0.000 26.943) 26.943 0.571 ( 0.000 0.000 29.589) 29.589 0.832 ( 0.000 0.000 43.642) 43.642 2.091 ( 0.000 0.000 -12.534) 12.534 2.157 ( 0.000 0.000 3.675) 3.675 2.208 ( 0.000 0.000 -12.439) 12.439 2.452 ( 0.000 0.000 6.194) 6.194 2.663 ( 0.000 0.000 -1.338) 1.338 2.701 ( 0.000 0.000 -0.482) 0.482 2.719 ( 0.000 0.000 4.448) 4.448 2.774 ( 0.000 0.000 2.279) 2.279 3.280 ( 0.000 0.000 -11.203) 11.203 3.292 ( 0.000 0.000 2.307) 2.307 3.477 ( 0.000 0.000 -0.395) 0.395 3.750 ( 0.000 0.000 4.980) 4.980 3.898 ( 0.000 0.000 7.909) 7.909 4.277 ( 0.000 0.000 5.090) 5.090 4.423 ( 0.000 0.000 -0.696) 0.696 4.631 ( 0.000 0.000 -1.211) 1.211 4.652 ( 0.000 0.000 -3.919) 3.919 4.860 ( 0.000 0.000 1.227) 1.227 5.130 ( 0.000 0.000 3.588) 3.588 5.178 ( 0.000 0.000 -20.645) 20.645 5.667 ( 0.000 0.000 -6.585) 6.585 5.767 ( 0.000 0.000 3.363) 3.363 5.894 ( 0.000 0.000 8.254) 8.254 6.085 ( 0.000 0.000 -1.345) 1.345 6.269 ( 0.000 0.000 -3.549) 3.549 6.452 ( 0.000 0.000 0.646) 0.646 6.569 ( 0.000 0.000 -1.157) 1.157 6.703 ( 0.000 0.000 1.295) 1.295 6.739 ( 0.000 0.000 0.709) 0.709 6.918 ( 0.000 0.000 -6.981) 6.981 6.941 ( 0.000 0.000 1.097) 1.097 7.427 ( 0.000 0.000 15.690) 15.690 8.048 ( 0.000 0.000 -1.445) 1.445 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 19.764 0.000 15.422) 25.069 0.872 ( 23.140 0.000 17.873) 29.238 1.238 ( 30.246 0.000 28.535) 41.582 2.114 ( 1.711 0.000 -10.628) 10.765 2.115 ( -5.283 0.000 4.584) 6.995 2.186 ( -1.568 0.000 -13.775) 13.864 2.427 ( -2.330 0.000 4.360) 4.943 2.590 ( -7.739 0.000 3.569) 8.523 2.624 ( -3.791 0.000 -1.596) 4.113 2.681 ( -2.271 0.000 3.350) 4.047 2.773 ( -0.471 0.000 2.834) 2.873 3.319 ( 2.394 0.000 2.143) 3.213 3.335 ( 3.695 0.000 -11.066) 11.666 3.465 ( -0.812 0.000 1.557) 1.756 3.772 ( -1.629 0.000 0.786) 1.809 3.947 ( 1.220 0.000 3.123) 3.353 4.194 ( -11.921 0.000 7.076) 13.863 4.315 ( 3.360 0.000 3.732) 5.021 4.382 ( -19.247 0.000 1.951) 19.345 4.611 ( -1.795 0.000 -1.134) 2.123 4.903 ( -2.124 0.000 -0.685) 2.232 4.962 ( -8.489 0.000 1.429) 8.608 5.306 ( 8.494 0.000 -20.073) 21.796 5.675 ( -2.272 0.000 -4.595) 5.126 5.775 ( -2.880 0.000 -0.476) 2.919 5.905 ( 1.124 0.000 -1.233) 1.669 6.313 ( 15.426 0.000 -10.617) 18.727 6.430 ( 8.091 0.000 -6.113) 10.141 6.477 ( 2.279 0.000 0.588) 2.354 6.575 ( 0.553 0.000 -0.877) 1.037 6.693 ( -0.909 0.000 1.090) 1.419 6.731 ( -0.858 0.000 0.641) 1.070 6.920 ( 1.553 0.000 -2.237) 2.723 7.020 ( 6.636 0.000 2.340) 7.036 7.366 ( -4.677 0.000 17.416) 18.033 7.786 ( -13.003 0.000 11.530) 17.379 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 20.997 0.000 10.722) 23.576 1.384 ( 24.169 0.000 8.672) 25.678 1.805 ( 6.680 0.000 11.525) 13.321 2.011 ( 7.055 0.000 4.905) 8.593 2.102 ( -5.484 0.000 -3.165) 6.332 2.200 ( 5.425 0.000 -6.954) 8.819 2.377 ( -0.875 0.000 -1.715) 1.925 2.445 ( -3.615 0.000 -0.707) 3.684 2.519 ( -5.423 0.000 -2.364) 5.916 2.645 ( -0.642 0.000 5.036) 5.076 2.750 ( -1.325 0.000 4.442) 4.635 3.331 ( -8.708 0.000 -7.451) 11.460 3.379 ( 3.035 0.000 2.538) 3.956 3.453 ( -0.464 0.000 3.750) 3.778 3.674 ( -5.346 0.000 -2.502) 5.903 3.851 ( -11.092 0.000 -0.573) 11.106 4.031 ( -8.070 0.000 9.126) 12.182 4.045 ( -3.833 0.000 8.465) 9.293 4.399 ( 4.282 0.000 1.432) 4.515 4.559 ( -3.094 0.000 -0.842) 3.206 4.782 ( -5.097 0.000 0.981) 5.190 4.824 ( -5.907 0.000 -0.028) 5.907 5.502 ( 9.505 0.000 -21.372) 23.390 5.663 ( 0.511 0.000 -4.855) 4.882 5.731 ( -0.394 0.000 0.056) 0.397 5.888 ( -3.753 0.000 -9.557) 10.267 6.491 ( 3.735 0.000 -7.351) 8.245 6.539 ( 3.308 0.000 0.451) 3.338 6.546 ( 2.578 0.000 -7.195) 7.643 6.590 ( 0.842 0.000 -0.217) 0.870 6.669 ( -1.137 0.000 0.636) 1.303 6.701 ( -1.951 0.000 0.468) 2.006 6.994 ( 5.237 0.000 4.360) 6.814 7.156 ( 2.708 0.000 9.017) 9.415 7.307 ( 1.927 0.000 11.107) 11.273 7.588 ( -7.480 0.000 8.138) 11.053 ======================= Grid point 80 (28/96) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -17.030 0.000 10.868) 20.202 1.568 ( 17.030 0.000 10.867) 20.202 1.839 ( -18.410 0.000 3.522) 18.744 1.839 ( 18.410 0.000 3.522) 18.744 2.197 ( -6.382 0.000 -4.911) 8.053 2.197 ( 6.382 0.000 -4.911) 8.053 2.419 ( -3.962 0.000 -3.925) 5.577 2.419 ( 3.962 0.000 -3.925) 5.577 2.633 ( -3.795 0.000 2.335) 4.456 2.633 ( 3.795 0.000 2.335) 4.456 2.897 ( -24.736 0.000 3.140) 24.935 2.897 ( 24.737 0.000 3.140) 24.935 3.432 ( -1.786 0.000 3.580) 4.001 3.432 ( 1.786 0.000 3.580) 4.001 3.670 ( -4.558 0.000 -1.507) 4.801 3.670 ( 4.558 0.000 -1.507) 4.801 3.990 ( -1.266 0.000 8.117) 8.215 3.990 ( 1.266 0.000 8.118) 8.216 4.486 ( -3.888 0.000 -0.115) 3.890 4.486 ( 3.888 0.000 -0.115) 3.890 4.743 ( -1.311 0.000 0.226) 1.330 4.743 ( 1.311 0.000 0.226) 1.330 5.651 ( -3.159 0.000 -12.076) 12.482 5.651 ( 3.160 0.000 -12.076) 12.483 5.774 ( -5.298 0.000 -7.603) 9.267 5.774 ( 5.298 0.000 -7.603) 9.267 6.546 ( -1.727 0.000 -6.523) 6.748 6.546 ( 1.728 0.000 -6.523) 6.748 6.594 ( -1.231 0.000 0.329) 1.274 6.594 ( 1.231 0.000 0.329) 1.274 6.662 ( -1.068 0.000 0.314) 1.113 6.662 ( 1.068 0.000 0.314) 1.113 7.107 ( -4.859 0.000 10.205) 11.303 7.107 ( 4.859 0.000 10.206) 11.304 7.436 ( -7.423 0.000 6.421) 9.815 7.436 ( 7.423 0.000 6.420) 9.814 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.000 15.629 14.637) 21.413 0.806 ( 0.000 24.051 14.446) 28.056 1.327 ( 0.000 33.449 29.262) 44.442 2.048 ( 0.000 -2.989 -10.184) 10.614 2.173 ( 0.000 -1.794 -13.096) 13.218 2.177 ( 0.000 0.441 2.938) 2.971 2.426 ( 0.000 -2.039 4.933) 5.338 2.526 ( 0.000 -6.056 3.922) 7.215 2.655 ( 0.000 -8.676 2.603) 9.058 2.705 ( 0.000 0.407 1.032) 1.110 2.819 ( 0.000 5.970 -0.893) 6.036 3.200 ( 0.000 -5.821 -6.555) 8.766 3.637 ( 0.000 7.055 -4.287) 8.256 3.638 ( 0.000 5.556 -8.536) 10.185 3.867 ( 0.000 14.139 5.624) 15.216 4.090 ( 0.000 7.182 4.672) 8.567 4.179 ( 0.000 -9.217 3.722) 9.940 4.374 ( 0.000 3.072 2.098) 3.720 4.711 ( 0.000 9.629 -2.585) 9.970 4.752 ( 0.000 10.069 -1.727) 10.216 4.877 ( 0.000 1.533 0.642) 1.662 5.104 ( 0.000 -2.032 4.664) 5.088 5.178 ( 0.000 0.501 -21.220) 21.226 5.657 ( 0.000 -0.760 -7.161) 7.201 5.747 ( 0.000 -1.799 2.867) 3.385 5.869 ( 0.000 -1.825 7.767) 7.978 5.909 ( 0.000 -6.589 2.446) 7.028 6.194 ( 0.000 -6.507 -2.616) 7.014 6.546 ( 0.000 -2.798 -2.556) 3.790 6.681 ( 0.000 4.990 -6.464) 8.166 6.684 ( 0.000 -1.439 4.296) 4.531 6.818 ( 0.000 4.545 -2.743) 5.308 6.883 ( 0.000 -2.532 -7.845) 8.244 6.932 ( 0.000 -0.450 1.257) 1.336 7.405 ( 0.000 -2.156 15.666) 15.814 7.676 ( 0.000 -6.193 11.751) 13.283 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.17 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 18.126 7.342 13.235) 23.614 0.941 ( 13.489 17.570 12.329) 25.351 1.614 ( 22.787 27.157 19.495) 40.457 2.061 ( -0.084 -2.209 -6.160) 6.545 2.104 ( -4.827 -1.572 -1.026) 5.179 2.147 ( -2.422 -1.980 -9.269) 9.782 2.405 ( -2.092 -1.982 3.635) 4.639 2.499 ( -2.782 -4.651 5.216) 7.522 2.598 ( -5.225 -2.539 -1.088) 5.910 2.687 ( -0.275 -4.508 3.903) 5.969 2.779 ( -3.309 5.623 1.271) 6.647 3.239 ( 2.068 -5.984 -6.174) 8.843 3.578 ( -2.521 8.838 -4.052) 10.044 3.626 ( -1.574 6.548 -6.115) 9.097 3.855 ( -2.282 11.843 4.260) 12.791 4.070 ( -3.238 -2.796 4.813) 6.439 4.134 ( -4.403 4.564 3.682) 7.333 4.268 ( -10.584 -0.171 0.850) 10.620 4.548 ( -5.984 12.861 2.457) 14.396 4.757 ( -0.022 8.945 -1.358) 9.047 4.868 ( -8.222 -1.391 0.240) 8.342 4.964 ( -5.632 2.283 2.778) 6.682 5.286 ( 7.640 -0.871 -20.713) 22.094 5.664 ( -1.292 -0.616 -4.517) 4.738 5.749 ( -1.302 -2.110 -0.402) 2.511 5.805 ( -0.639 -6.281 -0.984) 6.390 6.042 ( 10.047 -7.349 5.490) 13.604 6.281 ( 4.090 -9.234 -3.274) 10.617 6.553 ( 0.654 -3.003 -2.276) 3.824 6.689 ( 0.194 2.919 -4.162) 5.088 6.701 ( 1.734 -0.035 4.846) 5.147 6.785 ( -1.392 3.094 -5.187) 6.198 6.894 ( 1.135 -2.328 -2.330) 3.484 7.050 ( 9.002 2.498 0.514) 9.356 7.371 ( -2.792 -0.622 15.134) 15.402 7.650 ( -2.211 -3.685 8.920) 9.901 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.33 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 17.514 6.035 10.428) 21.258 1.314 ( 19.829 -0.031 10.537) 22.455 1.928 ( -8.392 4.468 6.911) 11.754 1.978 ( -0.102 -2.677 -4.007) 4.820 2.086 ( 0.316 -2.289 -7.161) 7.525 2.241 ( 12.257 9.664 7.418) 17.281 2.314 ( 0.553 -2.414 -2.509) 3.526 2.446 ( 0.098 -1.056 1.151) 1.565 2.527 ( -1.407 -0.034 -2.496) 2.865 2.689 ( 0.666 -0.971 5.671) 5.792 2.706 ( -2.975 2.115 4.357) 5.684 3.221 ( -5.409 -5.925 -4.984) 9.444 3.514 ( -3.286 4.919 -0.488) 5.936 3.644 ( 2.124 10.662 -3.968) 11.573 3.723 ( -10.972 8.161 1.174) 13.725 3.910 ( -11.718 4.247 0.163) 12.465 3.998 ( -2.612 -2.568 5.374) 6.503 4.094 ( -4.643 6.686 8.917) 12.074 4.535 ( 2.191 9.720 1.669) 10.102 4.681 ( -6.803 -3.920 1.428) 7.980 4.747 ( -0.846 10.402 -0.878) 10.473 4.833 ( -6.289 3.155 1.067) 7.116 5.468 ( 9.009 -2.245 -20.847) 22.821 5.662 ( 0.428 0.267 -4.728) 4.754 5.707 ( -0.559 -2.037 -0.100) 2.115 5.806 ( -2.172 -5.977 -6.715) 9.248 6.205 ( 5.307 -11.091 0.716) 12.316 6.316 ( -0.371 -11.385 -2.842) 11.740 6.575 ( 1.524 -2.560 -1.167) 3.200 6.668 ( -2.084 0.479 -0.194) 2.147 6.739 ( 1.582 2.967 -0.126) 3.365 6.779 ( 0.074 3.023 -4.044) 5.050 6.957 ( 5.174 -3.303 4.944) 7.882 7.180 ( -0.513 0.731 8.963) 9.008 7.359 ( 4.721 3.250 6.562) 8.712 7.591 ( -3.491 0.303 4.750) 5.903 ======================= Grid point 87 (32/96) ======================= q-point: (-0.50 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -6.084 -1.912 12.754) 14.259 1.544 ( 6.084 -1.912 12.754) 14.259 1.837 ( -7.168 0.926 0.932) 7.287 1.837 ( 7.168 0.927 0.932) 7.287 2.139 ( -5.083 -3.413 -4.105) 7.372 2.139 ( 5.084 -3.413 -4.105) 7.372 2.463 ( -2.126 1.862 -4.251) 5.105 2.463 ( 2.126 1.862 -4.252) 5.105 2.637 ( -3.868 0.875 3.814) 5.502 2.637 ( 3.869 0.875 3.814) 5.502 2.919 ( -21.889 1.495 1.703) 22.006 2.919 ( 21.889 1.495 1.703) 22.006 3.500 ( -3.722 7.066 1.704) 8.166 3.500 ( 3.722 7.066 1.704) 8.166 3.748 ( -5.484 5.216 0.209) 7.571 3.748 ( 5.485 5.216 0.209) 7.572 4.010 ( -3.049 2.915 5.823) 7.190 4.010 ( 3.049 2.915 5.823) 7.190 4.588 ( -2.860 2.621 0.692) 3.941 4.588 ( 2.860 2.621 0.692) 3.941 4.748 ( -1.638 6.671 0.486) 6.886 4.748 ( 1.638 6.671 0.486) 6.886 5.626 ( -4.941 -2.125 -14.952) 15.890 5.626 ( 4.941 -2.125 -14.952) 15.890 5.734 ( -3.134 -2.851 -2.486) 4.912 5.734 ( 3.134 -2.851 -2.486) 4.912 6.283 ( -2.557 -12.012 -1.518) 12.375 6.283 ( 2.557 -12.012 -1.518) 12.375 6.617 ( -2.441 -1.147 -0.048) 2.697 6.617 ( 2.441 -1.147 -0.048) 2.697 6.768 ( -1.089 3.296 -3.182) 4.710 6.768 ( 1.089 3.296 -3.182) 4.710 7.085 ( -6.273 -1.948 11.047) 12.852 7.085 ( 6.273 -1.948 11.047) 12.853 7.494 ( -5.973 3.304 2.871) 7.405 7.494 ( 5.973 3.304 2.871) 7.405 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 0.000 25.204 -3.223) 25.409 1.325 ( 0.000 24.866 5.438) 25.454 1.980 ( 0.000 27.451 18.358) 33.024 1.981 ( 0.000 -3.311 -6.957) 7.705 2.128 ( 0.000 -2.618 -10.530) 10.850 2.168 ( 0.000 -0.970 1.288) 1.612 2.390 ( 0.000 -1.341 2.343) 2.700 2.441 ( 0.000 -1.588 3.762) 4.083 2.499 ( 0.000 -5.241 4.992) 7.238 2.717 ( 0.000 0.684 3.620) 3.684 2.934 ( 0.000 4.931 -5.768) 7.588 3.067 ( 0.000 -6.881 -1.464) 7.035 3.722 ( 0.000 3.156 -1.114) 3.347 3.731 ( 0.000 2.532 -1.611) 3.001 3.886 ( 0.000 -8.286 5.514) 9.953 4.206 ( 0.000 14.165 -0.208) 14.167 4.257 ( 0.000 4.156 0.409) 4.176 4.454 ( 0.000 4.548 1.202) 4.704 4.912 ( 0.000 1.756 -0.720) 1.898 4.914 ( 0.000 2.582 -1.451) 2.962 4.930 ( 0.000 5.463 -6.313) 8.349 5.139 ( 0.000 10.864 7.389) 13.139 5.233 ( 0.000 5.007 -18.003) 18.686 5.647 ( 0.000 -0.091 -7.175) 7.176 5.706 ( 0.000 -1.931 1.972) 2.760 5.798 ( 0.000 -4.217 1.867) 4.612 5.848 ( 0.000 -0.314 7.753) 7.759 6.052 ( 0.000 -6.073 -0.925) 6.143 6.483 ( 0.000 -1.234 -1.223) 1.738 6.658 ( 0.000 -0.698 3.269) 3.343 6.717 ( 0.000 -0.283 -1.912) 1.933 6.837 ( 0.000 -2.235 -6.741) 7.102 6.840 ( 0.000 -1.215 -1.853) 2.216 6.945 ( 0.000 0.526 -1.558) 1.644 7.336 ( 0.000 -4.700 14.661) 15.396 7.681 ( 0.000 2.939 2.222) 3.685 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.17 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 5.783 19.082 1.139) 19.972 1.377 ( 5.691 22.671 7.168) 24.449 1.977 ( -1.101 -3.802 -3.539) 5.310 2.056 ( -3.117 0.712 -8.355) 8.946 2.137 ( -2.789 1.736 0.410) 3.311 2.163 ( 12.139 16.279 8.536) 22.028 2.359 ( -2.194 -2.214 2.411) 3.940 2.462 ( 1.168 1.997 4.532) 5.088 2.496 ( -0.384 -4.661 2.316) 5.219 2.665 ( -3.325 0.811 4.575) 5.714 2.881 ( -3.921 3.951 -2.579) 6.135 3.102 ( 1.614 -7.070 -2.176) 7.572 3.684 ( -2.917 1.553 -2.807) 4.336 3.728 ( -0.442 6.576 -1.230) 6.704 3.865 ( -1.632 -7.869 4.589) 9.254 4.137 ( -5.086 8.499 0.577) 9.922 4.299 ( 1.730 8.068 1.082) 8.322 4.348 ( -9.614 7.567 -0.029) 12.235 4.725 ( -9.349 -1.647 1.660) 9.637 4.785 ( -10.344 2.288 1.942) 10.771 4.998 ( 0.840 7.924 -4.953) 9.383 5.102 ( -3.429 10.705 3.984) 11.926 5.312 ( 6.276 4.509 -18.858) 20.380 5.666 ( 0.704 0.520 -4.239) 4.329 5.704 ( 0.318 -2.860 -2.002) 3.505 5.721 ( -2.914 -0.910 2.141) 3.729 5.956 ( 7.026 -2.245 5.106) 8.970 6.114 ( 3.142 -5.980 -1.907) 7.019 6.489 ( 0.653 -1.455 -0.737) 1.757 6.661 ( 0.343 -1.887 1.899) 2.699 6.726 ( 1.475 0.213 2.549) 2.953 6.808 ( -0.994 -0.565 -5.779) 5.891 6.841 ( 0.024 -2.341 -1.171) 2.618 7.081 ( 9.078 -0.299 -1.742) 9.249 7.320 ( -0.872 -4.195 12.976) 13.665 7.651 ( -2.647 1.580 1.812) 3.576 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 10.354 6.627 7.347) 14.321 1.523 ( 5.806 12.919 10.592) 17.687 1.898 ( -3.741 -1.672 -4.946) 6.423 2.015 ( -2.860 -1.348 -5.081) 5.984 2.058 ( -1.918 5.805 1.701) 6.346 2.265 ( -7.062 -1.013 0.375) 7.144 2.395 ( 4.059 -1.833 -0.393) 4.471 2.487 ( -0.534 -1.647 -4.065) 4.419 2.547 ( 9.663 9.813 4.268) 14.418 2.665 ( 4.723 1.115 6.897) 8.433 2.795 ( -3.854 3.687 2.283) 5.802 3.082 ( -4.282 -7.611 -2.284) 9.027 3.621 ( -1.928 4.087 -1.443) 4.744 3.722 ( -0.549 5.181 -2.894) 5.960 3.843 ( -0.320 -2.382 1.638) 2.909 3.986 ( -9.266 3.278 4.306) 10.730 4.137 ( -6.464 16.268 0.011) 17.505 4.285 ( -5.490 10.053 2.976) 11.835 4.535 ( -4.847 -7.161 3.718) 9.412 4.629 ( -5.397 -0.088 0.931) 5.477 4.995 ( -0.481 12.163 -0.696) 12.192 5.035 ( -2.142 11.088 0.315) 11.298 5.452 ( 6.671 1.328 -17.173) 18.472 5.661 ( -2.265 -2.598 -3.986) 5.270 5.691 ( 1.001 2.092 -3.923) 4.557 5.722 ( 0.117 -0.143 0.027) 0.187 6.073 ( 3.877 -3.253 0.451) 5.081 6.147 ( 0.107 -4.474 -2.398) 5.078 6.517 ( 2.111 -1.909 0.252) 2.857 6.642 ( -2.334 -2.076 1.071) 3.302 6.773 ( 1.259 0.308 0.578) 1.419 6.797 ( -0.250 -0.578 -4.714) 4.756 6.888 ( 5.843 -2.911 6.214) 9.013 7.163 ( -2.786 -2.206 8.255) 8.988 7.377 ( 6.716 -2.046 1.932) 7.282 7.586 ( -3.347 -1.351 0.625) 3.663 ======================= Grid point 94 (36/96) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -6.392 0.297 11.468) 13.132 1.518 ( 6.392 0.297 11.468) 13.132 1.913 ( -4.593 5.939 -2.745) 7.994 1.913 ( 4.593 5.939 -2.745) 7.994 2.110 ( -5.900 1.027 -0.591) 6.018 2.110 ( 5.900 1.027 -0.591) 6.018 2.454 ( -2.430 -2.000 -3.220) 4.502 2.454 ( 2.430 -2.000 -3.220) 4.502 2.681 ( -4.529 2.914 3.422) 6.381 2.681 ( 4.529 2.914 3.423) 6.381 2.912 ( -11.568 -2.691 -0.503) 11.887 2.912 ( 11.568 -2.691 -0.503) 11.887 3.652 ( -4.853 4.626 -1.536) 6.878 3.652 ( 4.853 4.626 -1.536) 6.878 3.858 ( -2.697 6.981 3.924) 8.450 3.858 ( 2.697 6.981 3.924) 8.451 4.132 ( -5.576 8.691 1.677) 10.461 4.132 ( 5.576 8.691 1.677) 10.461 4.539 ( -3.077 -3.081 2.359) 4.953 4.539 ( 3.077 -3.081 2.359) 4.953 5.002 ( -1.134 12.427 -0.129) 12.479 5.002 ( 1.134 12.427 -0.129) 12.479 5.579 ( -5.289 -2.112 -12.606) 13.832 5.579 ( 5.289 -2.112 -12.606) 13.833 5.714 ( -0.849 1.893 -0.189) 2.083 5.714 ( 0.849 1.893 -0.189) 2.083 6.128 ( -1.709 -3.482 -1.838) 4.292 6.128 ( 1.709 -3.482 -1.837) 4.292 6.577 ( -3.395 -2.101 1.058) 4.130 6.577 ( 3.395 -2.101 1.058) 4.130 6.788 ( -0.586 -0.538 -3.322) 3.416 6.788 ( 0.586 -0.538 -3.322) 3.416 7.043 ( -7.535 -2.160 10.357) 12.989 7.043 ( 7.535 -2.161 10.358) 12.990 7.505 ( -4.804 -2.467 -0.329) 5.411 7.505 ( 4.804 -2.467 -0.330) 5.411 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 0.000 23.341 -8.538) 24.854 1.760 ( 0.000 16.112 1.515) 16.183 1.933 ( 0.000 -0.806 0.367) 0.885 2.067 ( 0.000 -3.306 -5.626) 6.525 2.162 ( 0.000 1.616 -6.137) 6.346 2.292 ( 0.000 2.480 1.982) 3.175 2.335 ( 0.000 -3.127 -0.078) 3.128 2.512 ( 0.000 5.631 8.782) 10.432 2.542 ( 0.000 11.020 11.873) 16.199 2.727 ( 0.000 0.165 5.665) 5.667 2.929 ( 0.000 -6.477 2.968) 7.125 2.984 ( 0.000 -1.923 -8.617) 8.829 3.595 ( 0.000 -5.127 2.748) 5.816 3.797 ( 0.000 4.718 0.686) 4.768 4.061 ( 0.000 16.187 0.291) 16.190 4.337 ( 0.000 4.827 0.429) 4.846 4.340 ( 0.000 -1.221 -6.449) 6.563 4.560 ( 0.000 5.982 2.133) 6.351 4.853 ( 0.000 -4.892 2.405) 5.451 4.928 ( 0.000 -0.616 -1.081) 1.244 4.996 ( 0.000 1.203 -8.156) 8.244 5.344 ( 0.000 4.968 -13.261) 14.161 5.443 ( 0.000 13.992 2.847) 14.278 5.644 ( 0.000 -0.566 -5.588) 5.616 5.677 ( 0.000 -0.751 1.055) 1.295 5.756 ( 0.000 1.163 4.247) 4.404 5.808 ( 0.000 -3.594 6.014) 7.006 5.980 ( 0.000 -1.592 3.404) 3.758 6.565 ( 0.000 7.458 -4.273) 8.596 6.674 ( 0.000 3.646 1.382) 3.899 6.686 ( 0.000 -2.718 0.103) 2.720 6.786 ( 0.000 -1.764 -3.106) 3.572 6.819 ( 0.000 -0.491 -0.997) 1.111 6.915 ( 0.000 -3.240 -3.293) 4.620 7.214 ( 0.000 -7.070 12.335) 14.218 7.713 ( 0.000 -1.031 -3.275) 3.434 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.17 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -2.586 18.791 -3.972) 19.380 1.797 ( 1.015 16.720 5.139) 17.522 1.907 ( -1.095 -1.360 -1.668) 2.415 2.026 ( -2.924 -2.035 -5.267) 6.359 2.189 ( 2.132 3.474 -5.927) 7.194 2.291 ( 0.728 -1.101 1.697) 2.149 2.391 ( 3.173 0.606 -2.736) 4.234 2.433 ( -4.170 4.146 7.936) 9.877 2.615 ( 3.433 7.114 8.184) 11.374 2.685 ( -2.591 0.861 5.861) 6.466 2.908 ( -2.166 -2.849 -0.290) 3.591 2.967 ( -1.557 -5.689 -3.288) 6.753 3.621 ( 1.871 -3.362 0.343) 3.863 3.773 ( -1.462 3.396 3.164) 4.866 4.036 ( -3.144 14.473 -2.706) 15.055 4.224 ( -6.204 3.982 -0.579) 7.395 4.402 ( 2.090 0.979 -1.103) 2.558 4.518 ( -3.492 7.393 -0.089) 8.177 4.644 ( -13.298 -3.704 2.956) 14.117 4.805 ( -10.043 -0.686 -0.614) 10.085 5.071 ( 3.391 0.383 -7.453) 8.198 5.346 ( -2.255 10.942 -3.397) 11.677 5.468 ( 2.888 9.070 -5.136) 10.816 5.645 ( -1.038 -2.399 -4.039) 4.811 5.685 ( 1.586 1.571 -0.128) 2.236 5.736 ( 1.433 1.618 2.188) 3.075 5.896 ( 5.838 -3.992 3.958) 8.105 6.063 ( 5.264 -0.058 2.256) 5.727 6.558 ( -0.745 7.512 -3.530) 8.334 6.633 ( -0.929 -1.240 1.163) 1.937 6.724 ( 1.980 0.998 3.264) 3.946 6.773 ( -0.582 -1.943 -3.114) 3.717 6.812 ( -0.532 -0.449 -0.867) 1.112 7.031 ( 7.859 -4.212 -2.933) 9.386 7.206 ( 0.016 -6.760 10.462) 12.456 7.653 ( -5.338 -2.320 -2.810) 6.463 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.33 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 0.479 11.603 2.814) 11.949 1.709 ( -6.943 5.124 8.897) 12.395 1.966 ( 3.995 6.463 -4.559) 8.861 1.984 ( -0.263 -0.045 -3.871) 3.880 2.219 ( 0.138 5.228 -1.900) 5.564 2.256 ( -4.464 3.387 5.886) 8.127 2.385 ( 0.926 1.832 -1.958) 2.837 2.444 ( 0.389 -1.108 -2.481) 2.745 2.659 ( 2.553 1.448 1.235) 3.185 2.698 ( 3.300 -0.002 4.399) 5.499 2.841 ( -4.044 0.685 -0.242) 4.109 2.915 ( -3.594 -8.594 1.006) 9.370 3.642 ( 0.576 1.049 -2.225) 2.527 3.794 ( 3.173 0.830 2.225) 3.964 3.900 ( -7.907 4.539 -3.879) 9.908 4.126 ( -4.029 11.605 2.679) 12.573 4.347 ( -8.322 -1.035 2.986) 8.901 4.457 ( 1.799 4.492 0.896) 4.921 4.467 ( -5.159 7.065 -1.274) 8.840 4.606 ( -6.743 -1.449 0.631) 6.926 5.134 ( 2.899 2.842 -4.917) 6.376 5.271 ( -3.994 12.165 1.232) 12.862 5.518 ( 1.854 4.112 -6.489) 7.902 5.605 ( -2.354 -2.389 -4.205) 5.379 5.747 ( 2.964 3.731 -1.004) 4.870 5.781 ( 1.765 3.474 -0.555) 3.936 6.013 ( 5.348 -3.103 -0.232) 6.187 6.138 ( 1.304 1.797 -0.166) 2.227 6.542 ( -0.228 4.254 -0.826) 4.339 6.614 ( -1.880 0.429 1.899) 2.707 6.755 ( 0.442 -2.133 -2.511) 3.324 6.785 ( 0.036 0.271 -0.632) 0.688 6.838 ( 5.726 -1.729 5.050) 7.829 7.096 ( -2.202 -4.225 5.660) 7.398 7.284 ( 6.543 -6.613 0.095) 9.303 7.521 ( -6.409 -5.270 -2.025) 8.541 ======================= Grid point 101 (40/96) ======================= q-point: (-0.50 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -4.640 5.749 7.372) 10.436 1.580 ( 4.640 5.749 7.372) 10.436 2.000 ( -1.438 1.482 -3.897) 4.410 2.000 ( 1.438 1.482 -3.897) 4.410 2.206 ( -0.850 7.717 3.449) 8.495 2.206 ( 0.850 7.717 3.449) 8.495 2.420 ( -1.963 -0.419 -3.477) 4.014 2.420 ( 1.963 -0.419 -3.477) 4.014 2.732 ( -3.582 1.014 1.745) 4.112 2.732 ( 3.582 1.014 1.745) 4.112 2.818 ( -4.904 -5.693 0.547) 7.534 2.818 ( 4.904 -5.693 0.547) 7.534 3.702 ( -5.839 2.218 -4.193) 7.523 3.702 ( 5.839 2.218 -4.193) 7.523 3.970 ( -9.047 2.529 2.939) 9.843 3.970 ( 9.047 2.529 2.940) 9.843 4.330 ( -5.124 8.491 1.567) 10.040 4.330 ( 5.124 8.491 1.568) 10.040 4.520 ( -3.068 1.813 0.683) 3.629 4.520 ( 3.069 1.813 0.683) 3.629 5.196 ( -3.127 7.572 -0.968) 8.249 5.196 ( 3.127 7.572 -0.968) 8.249 5.557 ( -2.063 0.210 -5.436) 5.818 5.557 ( 2.063 0.210 -5.436) 5.819 5.789 ( -0.968 3.877 -0.720) 4.060 5.789 ( 0.968 3.877 -0.720) 4.060 6.111 ( -3.545 0.578 -1.975) 4.099 6.111 ( 3.546 0.578 -1.975) 4.099 6.564 ( -2.213 1.484 1.391) 3.006 6.564 ( 2.213 1.484 1.391) 3.006 6.771 ( -0.966 -0.732 -2.323) 2.620 6.771 ( 0.966 -0.732 -2.323) 2.620 6.990 ( -7.174 -2.917 7.102) 10.507 6.990 ( 7.174 -2.917 7.102) 10.508 7.405 ( -5.039 -7.004 -1.709) 8.796 7.405 ( 5.039 -7.004 -1.709) 8.796 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 0.000 0.487 0.581) 0.758 1.962 ( 0.000 3.241 -5.319) 6.229 2.023 ( 0.000 6.967 3.171) 7.654 2.031 ( 0.000 8.520 -7.087) 11.082 2.267 ( 0.000 4.993 -10.236) 11.389 2.270 ( 0.000 -3.083 0.262) 3.094 2.318 ( 0.000 4.603 0.497) 4.630 2.647 ( 0.000 5.653 7.991) 9.788 2.684 ( 0.000 0.969 6.858) 6.926 2.734 ( 0.000 1.284 9.920) 10.003 2.809 ( 0.000 -4.841 7.284) 8.746 2.827 ( 0.000 -11.310 -2.192) 11.520 3.659 ( 0.000 9.946 -4.721) 11.009 3.927 ( 0.000 7.726 -0.066) 7.726 4.207 ( 0.000 -10.171 -8.591) 13.314 4.264 ( 0.000 -0.250 -5.524) 5.530 4.564 ( 0.000 17.056 4.562) 17.656 4.708 ( 0.000 9.253 4.596) 10.332 4.793 ( 0.000 0.789 0.615) 1.000 4.883 ( 0.000 -3.692 -2.029) 4.213 4.973 ( 0.000 -3.190 -7.130) 7.811 5.329 ( 0.000 -8.895 1.716) 9.059 5.605 ( 0.000 2.746 -3.584) 4.515 5.633 ( 0.000 0.105 -8.146) 8.146 5.678 ( 0.000 1.041 0.724) 1.268 5.761 ( 0.000 -1.181 -0.522) 1.291 5.891 ( 0.000 9.969 8.023) 12.796 5.978 ( 0.000 2.119 4.888) 5.327 6.587 ( 0.000 -3.130 -1.500) 3.471 6.604 ( 0.000 -4.917 0.366) 4.931 6.744 ( 0.000 1.454 0.307) 1.486 6.828 ( 0.000 1.013 -0.540) 1.148 6.843 ( 0.000 -2.567 -2.080) 3.304 6.964 ( 0.000 14.680 -4.034) 15.224 7.065 ( 0.000 -4.739 7.877) 9.193 7.611 ( 0.000 -9.150 -5.896) 10.885 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.17 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -5.480 4.535 -0.895) 7.169 1.942 ( -2.454 2.490 -0.095) 3.497 1.977 ( -3.306 2.309 -0.736) 4.099 2.080 ( 2.923 9.736 -4.156) 10.982 2.227 ( -1.289 -0.718 -1.352) 2.002 2.350 ( 4.978 2.752 -4.788) 7.435 2.372 ( 3.840 4.289 -1.611) 5.978 2.585 ( -4.626 7.368 8.503) 12.165 2.657 ( -3.223 -1.231 3.835) 5.158 2.706 ( -1.710 -0.762 6.317) 6.589 2.784 ( -1.715 -6.599 7.449) 10.099 2.835 ( -0.228 -7.634 -2.123) 7.927 3.688 ( 2.634 9.183 -3.894) 10.316 3.880 ( -3.659 6.932 1.995) 8.088 4.105 ( -7.658 -5.081 -7.859) 12.093 4.280 ( -0.907 -7.731 -3.409) 8.498 4.510 ( -4.690 12.300 1.150) 13.214 4.624 ( -9.139 3.152 -1.146) 9.735 4.681 ( -3.210 8.938 3.030) 9.968 4.774 ( -9.007 -1.470 -0.412) 9.136 5.057 ( 5.950 -0.455 -5.666) 8.229 5.417 ( 5.600 -6.832 1.175) 8.912 5.612 ( -1.223 4.424 -2.689) 5.319 5.619 ( -0.671 0.925 -6.447) 6.548 5.732 ( 6.233 1.748 -1.259) 6.595 5.787 ( 0.883 0.961 1.365) 1.889 5.874 ( 1.051 5.704 6.257) 8.531 6.076 ( 5.640 0.987 4.556) 7.317 6.575 ( -1.448 -3.507 1.406) 4.046 6.602 ( 1.750 -3.042 -1.625) 3.867 6.767 ( 1.996 1.941 -0.023) 2.785 6.826 ( -0.612 1.885 -0.208) 1.993 6.910 ( -1.391 7.003 -3.733) 8.057 6.943 ( 4.333 2.611 -2.434) 5.614 7.061 ( 0.118 -5.865 7.095) 9.206 7.535 ( -6.778 -9.349 -5.087) 12.618 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -2.413 6.375 1.357) 6.950 1.846 ( -6.284 9.165 3.849) 11.760 1.932 ( 0.057 -3.581 -1.668) 3.951 2.092 ( -3.367 1.045 -3.576) 5.021 2.239 ( 3.472 4.178 3.847) 6.656 2.411 ( -0.556 1.623 2.617) 3.129 2.454 ( 2.841 8.700 -3.974) 9.978 2.509 ( -1.454 7.012 -0.882) 7.215 2.599 ( -0.591 -5.472 1.468) 5.696 2.672 ( -1.312 -4.794 3.060) 5.837 2.751 ( -1.172 -4.924 5.331) 7.351 2.804 ( -2.616 -4.951 -1.777) 5.875 3.742 ( 1.233 8.775 -3.463) 9.514 3.836 ( 1.212 2.924 2.163) 3.833 3.929 ( -7.781 -0.704 -4.872) 9.207 4.164 ( -9.367 -7.723 2.643) 12.425 4.430 ( -2.492 7.653 -2.957) 8.574 4.508 ( -0.228 -0.390 -5.059) 5.079 4.580 ( -7.977 2.258 -0.592) 8.312 4.634 ( -2.450 5.757 1.757) 6.499 5.199 ( 7.437 5.153 -3.392) 9.663 5.493 ( -0.635 4.790 -1.782) 5.150 5.542 ( -2.271 -0.147 -0.316) 2.297 5.609 ( -1.051 3.021 -3.801) 4.968 5.810 ( 2.098 2.770 2.751) 4.432 5.859 ( 1.897 4.491 0.812) 4.942 5.944 ( 6.852 -3.366 1.998) 7.891 6.144 ( 0.216 -2.279 3.800) 4.436 6.569 ( 1.475 0.218 0.896) 1.740 6.671 ( 4.239 -2.503 -2.488) 5.515 6.772 ( -4.831 7.126 -2.520) 8.971 6.807 ( -0.728 2.085 -1.298) 2.562 6.862 ( 2.042 5.124 2.214) 5.944 7.012 ( -0.688 -2.542 3.057) 4.035 7.125 ( 5.698 -8.444 -0.167) 10.188 7.367 ( -8.103 -9.715 -3.279) 13.068 ======================= Grid point 108 (44/96) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -3.720 8.194 3.702) 9.731 1.730 ( 3.720 8.194 3.702) 9.731 1.986 ( -4.851 -2.785 -1.176) 5.715 1.986 ( 4.851 -2.785 -1.176) 5.715 2.340 ( -5.098 5.098 4.776) 8.649 2.340 ( 5.098 5.098 4.776) 8.649 2.487 ( -0.938 6.868 -4.669) 8.357 2.487 ( 0.938 6.868 -4.669) 8.358 2.640 ( -2.393 -7.920 2.180) 8.556 2.640 ( 2.393 -7.920 2.180) 8.556 2.751 ( -1.633 -2.869 0.350) 3.319 2.751 ( 1.633 -2.869 0.350) 3.319 3.778 ( -3.829 5.147 -4.208) 7.672 3.778 ( 3.829 5.147 -4.208) 7.672 3.969 ( -8.140 -2.225 2.462) 8.790 3.969 ( 8.140 -2.225 2.462) 8.790 4.441 ( -3.835 3.995 -0.767) 5.591 4.441 ( 3.835 3.995 -0.767) 5.591 4.569 ( -3.618 0.624 -3.201) 4.871 4.569 ( 3.618 0.624 -3.202) 4.871 5.363 ( -7.970 8.963 -1.194) 12.054 5.363 ( 7.970 8.963 -1.194) 12.054 5.575 ( -2.147 0.463 -2.410) 3.261 5.575 ( 2.147 0.463 -2.410) 3.261 5.852 ( -1.585 3.186 2.319) 4.248 5.852 ( 1.585 3.186 2.319) 4.248 6.085 ( -5.370 -4.127 2.374) 7.176 6.085 ( 5.370 -4.127 2.374) 7.176 6.644 ( -5.305 5.507 -1.361) 7.767 6.644 ( 5.305 5.507 -1.361) 7.767 6.763 ( -3.289 -0.244 -2.496) 4.136 6.763 ( 3.289 -0.244 -2.496) 4.136 6.949 ( -4.692 0.123 4.007) 6.171 6.949 ( 4.693 0.123 4.007) 6.172 7.233 ( -4.903 -9.436 -1.889) 10.801 7.233 ( 4.903 -9.436 -1.889) 10.801 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 0.000 -2.347 -0.047) 2.348 1.915 ( 0.000 2.347 -0.047) 2.348 2.144 ( 0.000 -4.209 -1.905) 4.620 2.144 ( 0.000 4.209 -1.905) 4.620 2.256 ( 0.000 -3.578 -7.310) 8.138 2.256 ( 0.000 3.578 -7.310) 8.138 2.542 ( 0.000 -13.001 0.702) 13.020 2.542 ( 0.000 13.001 0.702) 13.020 2.688 ( 0.000 -0.230 5.194) 5.199 2.688 ( 0.000 0.230 5.194) 5.199 2.769 ( 0.000 -0.040 11.440) 11.441 2.769 ( 0.000 0.040 11.441) 11.441 3.913 ( 0.000 -12.699 -9.951) 16.133 3.913 ( 0.000 12.699 -9.951) 16.133 4.149 ( 0.000 -8.016 -0.250) 8.020 4.149 ( 0.000 8.016 -0.250) 8.020 4.782 ( 0.000 -6.113 -1.208) 6.231 4.782 ( 0.000 6.113 -1.208) 6.231 4.876 ( 0.000 -5.961 -5.268) 7.955 4.876 ( 0.000 5.961 -5.268) 7.955 5.031 ( 0.000 -18.149 8.503) 20.042 5.031 ( 0.000 18.149 8.503) 20.042 5.632 ( 0.000 -0.510 -6.130) 6.151 5.632 ( 0.000 0.510 -6.130) 6.151 5.720 ( 0.000 -2.632 -0.391) 2.661 5.720 ( 0.000 2.632 -0.391) 2.661 6.021 ( 0.000 -0.913 4.424) 4.517 6.021 ( 0.000 0.913 4.424) 4.517 6.538 ( 0.000 -0.109 1.309) 1.314 6.538 ( 0.000 0.109 1.309) 1.314 6.784 ( 0.000 -2.293 -0.362) 2.321 6.784 ( 0.000 2.293 -0.362) 2.321 6.903 ( 0.000 -5.491 2.210) 5.919 6.903 ( 0.000 5.491 2.211) 5.919 7.346 ( 0.000 -16.252 -5.809) 17.259 7.346 ( 0.000 16.252 -5.810) 17.260 ======================= Grid point 114 (46/96) ======================= q-point: ( 0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -2.904 -3.636 -0.120) 4.655 1.877 ( -2.904 3.636 -0.121) 4.655 2.115 ( -2.809 -5.358 -1.896) 6.340 2.115 ( -2.809 5.358 -1.896) 6.340 2.298 ( 3.502 -5.466 -4.740) 8.038 2.298 ( 3.502 5.466 -4.740) 8.038 2.550 ( 0.100 -8.640 1.666) 8.799 2.550 ( 0.100 8.640 1.666) 8.799 2.671 ( -1.445 -2.278 4.456) 5.209 2.671 ( -1.445 2.278 4.456) 5.209 2.731 ( -2.833 -1.842 7.682) 8.393 2.731 ( -2.833 1.842 7.682) 8.393 3.912 ( -0.359 -10.330 -8.043) 13.097 3.912 ( -0.359 10.330 -8.043) 13.097 4.077 ( -5.611 -9.656 0.696) 11.190 4.077 ( -5.611 9.656 0.696) 11.190 4.640 ( -9.572 -3.352 -3.075) 10.598 4.640 ( -9.572 3.352 -3.075) 10.598 4.800 ( -5.801 -1.743 -1.577) 6.259 4.800 ( -5.801 1.743 -1.577) 6.259 5.175 ( 9.481 -13.017 4.167) 16.634 5.175 ( 9.481 13.017 4.167) 16.634 5.644 ( 0.651 -0.825 -6.272) 6.360 5.644 ( 0.651 0.825 -6.272) 6.360 5.764 ( 3.835 -2.048 0.259) 4.355 5.764 ( 3.835 2.048 0.259) 4.355 6.038 ( 0.724 -6.210 5.910) 8.604 6.038 ( 0.724 6.210 5.910) 8.604 6.542 ( 1.115 -1.366 0.535) 1.843 6.542 ( 1.115 1.366 0.535) 1.843 6.830 ( 3.419 -3.634 -1.378) 5.176 6.830 ( 3.419 3.634 -1.378) 5.176 6.906 ( 0.565 -4.994 2.389) 5.565 6.906 ( 0.565 4.994 2.389) 5.565 7.278 ( -5.970 -15.242 -4.934) 17.097 7.278 ( -5.970 15.243 -4.934) 17.097 ======================= Grid point 116 (47/96) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( -0.249 -5.518 0.446) 5.542 1.835 ( -0.249 5.518 0.446) 5.542 2.019 ( -6.261 -6.642 -0.060) 9.128 2.019 ( -6.261 6.642 -0.060) 9.128 2.383 ( 4.282 -6.584 -0.433) 7.866 2.383 ( 4.282 6.584 -0.433) 7.866 2.525 ( -2.236 -3.179 3.716) 5.377 2.525 ( -2.236 3.179 3.716) 5.377 2.640 ( -1.022 -3.368 2.026) 4.061 2.640 ( -1.022 3.368 2.026) 4.062 2.685 ( -1.601 -2.562 -0.183) 3.027 2.685 ( -1.601 2.562 -0.183) 3.027 3.889 ( -1.480 -3.017 -3.437) 4.806 3.889 ( -1.480 3.017 -3.437) 4.806 3.967 ( -4.580 -10.818 0.649) 11.765 3.967 ( -4.580 10.818 0.649) 11.765 4.490 ( -2.993 -0.879 -3.994) 5.068 4.490 ( -2.993 0.879 -3.994) 5.068 4.664 ( -6.965 -3.251 -2.503) 8.083 4.664 ( -6.965 3.251 -2.503) 8.083 5.366 ( 8.497 -9.717 0.861) 12.937 5.366 ( 8.497 9.717 0.861) 12.937 5.625 ( -2.843 -2.257 -5.030) 6.202 5.625 ( -2.843 2.257 -5.030) 6.202 5.863 ( 5.060 -3.162 2.511) 6.473 5.863 ( 5.060 3.162 2.511) 6.473 6.023 ( -2.147 -8.722 6.982) 11.377 6.023 ( -2.147 8.722 6.982) 11.377 6.605 ( 4.903 -3.040 -1.251) 5.904 6.605 ( 4.904 3.041 -1.251) 5.904 6.845 ( -2.715 -1.558 -1.943) 3.684 6.845 ( -2.715 1.558 -1.943) 3.684 6.962 ( 4.214 -6.354 1.062) 7.698 6.962 ( 4.214 6.354 1.062) 7.698 7.137 ( -6.306 -11.994 -2.396) 13.761 7.137 ( -6.306 11.994 -2.396) 13.761 ======================= Grid point 118 (48/96) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -5.186 -6.651 0.995) 8.492 1.887 ( 5.185 -6.651 0.995) 8.492 1.887 ( -5.185 6.651 0.995) 8.492 1.887 ( 5.186 6.651 0.995) 8.492 2.465 ( -2.819 -7.352 3.362) 8.561 2.465 ( 2.038 -7.287 3.362) 8.280 2.465 ( -2.038 7.287 3.362) 8.280 2.465 ( 2.819 7.352 3.362) 8.561 2.649 ( -0.805 -6.723 -1.861) 7.022 2.649 ( 0.463 -6.715 -1.861) 6.983 2.649 ( -0.463 6.715 -1.861) 6.983 2.649 ( 0.805 6.723 -1.861) 7.022 3.890 ( -2.093 -5.191 -0.580) 5.627 3.890 ( 2.002 -5.182 -0.580) 5.586 3.890 ( -2.002 5.182 -0.580) 5.586 3.890 ( 2.094 5.191 -0.580) 5.627 4.526 ( -5.325 -3.959 -3.604) 7.551 4.526 ( 4.735 -3.767 -3.604) 7.043 4.526 ( -4.735 3.767 -3.604) 7.043 4.526 ( 5.325 3.959 -3.604) 7.551 5.525 ( -6.514 -5.776 -2.232) 8.988 5.525 ( 6.504 -5.773 -2.232) 8.979 5.525 ( -6.504 5.774 -2.232) 8.979 5.525 ( 6.514 5.776 -2.232) 8.988 5.958 ( -3.881 -6.979 5.204) 9.531 5.958 ( 3.856 -6.976 5.204) 9.519 5.958 ( -3.855 6.976 5.204) 9.519 5.958 ( 3.881 6.979 5.204) 9.532 6.735 ( -6.815 -2.872 -2.324) 7.752 6.735 ( -4.884 1.613 -2.324) 5.644 6.735 ( 4.884 -1.613 -2.324) 5.644 6.735 ( 6.815 2.872 -2.324) 7.752 7.041 ( -3.423 -8.356 -0.081) 9.031 7.041 ( 3.419 -8.356 -0.081) 9.029 7.041 ( -3.419 8.356 -0.081) 9.029 7.041 ( 3.423 8.356 -0.081) 9.031 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 0.000 0.000 26.633) 26.633 1.079 ( 0.000 0.000 25.029) 25.029 1.577 ( 0.000 0.000 34.102) 34.102 1.827 ( 0.000 0.000 -15.977) 15.977 1.913 ( 0.000 0.000 -17.335) 17.335 2.224 ( 0.000 0.000 2.023) 2.023 2.544 ( 0.000 0.000 3.862) 3.862 2.634 ( 0.000 0.000 -1.651) 1.651 2.687 ( 0.000 0.000 -0.531) 0.531 2.798 ( 0.000 0.000 3.529) 3.529 2.818 ( 0.000 0.000 1.851) 1.851 3.018 ( 0.000 0.000 -16.348) 16.348 3.346 ( 0.000 0.000 3.411) 3.411 3.458 ( 0.000 0.000 -1.820) 1.820 3.842 ( 0.000 0.000 4.984) 4.984 4.005 ( 0.000 0.000 0.617) 0.617 4.394 ( 0.000 0.000 6.934) 6.934 4.467 ( 0.000 0.000 5.811) 5.811 4.592 ( 0.000 0.000 -3.065) 3.065 4.648 ( 0.000 0.000 6.124) 6.124 4.795 ( 0.000 0.000 -13.289) 13.289 4.926 ( 0.000 0.000 -1.058) 1.058 5.162 ( 0.000 0.000 -0.083) 0.083 5.449 ( 0.000 0.000 -16.197) 16.197 5.860 ( 0.000 0.000 5.654) 5.654 5.945 ( 0.000 0.000 -0.527) 0.527 6.068 ( 0.000 0.000 0.336) 0.336 6.218 ( 0.000 0.000 -3.268) 3.268 6.471 ( 0.000 0.000 1.397) 1.397 6.540 ( 0.000 0.000 -1.895) 1.895 6.731 ( 0.000 0.000 1.503) 1.503 6.752 ( 0.000 0.000 0.466) 0.466 6.875 ( 0.000 0.000 1.613) 1.613 6.954 ( 0.000 0.000 -0.127) 0.127 7.693 ( 0.000 0.000 12.656) 12.656 7.999 ( 0.000 0.000 -4.118) 4.118 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 9.267 0.000 20.702) 22.682 1.239 ( 13.899 0.000 20.188) 24.510 1.750 ( 8.349 0.000 9.013) 12.286 1.883 ( 4.972 0.000 -14.159) 15.006 1.937 ( 8.435 0.000 2.026) 8.675 2.223 ( -1.440 0.000 5.337) 5.528 2.494 ( -4.581 0.000 3.049) 5.503 2.587 ( -4.455 0.000 -2.177) 4.959 2.610 ( -6.962 0.000 1.053) 7.041 2.775 ( -1.445 0.000 4.718) 4.934 2.822 ( 0.004 0.000 1.967) 1.967 3.067 ( 4.280 0.000 -17.439) 17.957 3.376 ( 2.680 0.000 3.748) 4.608 3.478 ( 1.666 0.000 -0.513) 1.743 3.800 ( -4.739 0.000 2.460) 5.340 3.964 ( -4.547 0.000 -2.687) 5.282 4.355 ( -8.034 0.000 9.498) 12.440 4.406 ( 1.080 0.000 5.576) 5.680 4.487 ( -10.847 0.000 10.847) 15.340 4.576 ( -1.511 0.000 -2.800) 3.182 4.832 ( 1.939 0.000 -13.458) 13.597 4.897 ( -4.098 0.000 -3.196) 5.197 5.107 ( -3.094 0.000 0.672) 3.166 5.484 ( 0.065 0.000 -15.842) 15.842 5.773 ( -2.036 0.000 0.828) 2.198 5.836 ( -7.704 0.000 -2.774) 8.188 6.223 ( 10.107 0.000 -1.248) 10.184 6.345 ( 6.335 0.000 -4.790) 7.942 6.494 ( 2.089 0.000 1.219) 2.419 6.552 ( 1.105 0.000 -1.541) 1.897 6.718 ( -1.177 0.000 1.428) 1.850 6.742 ( -1.035 0.000 0.323) 1.084 6.946 ( 6.739 0.000 4.589) 8.153 7.058 ( 8.855 0.000 0.719) 8.884 7.640 ( -4.703 0.000 12.300) 13.169 7.882 ( -9.017 0.000 0.057) 9.018 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 19.061 0.000 11.931) 22.487 1.586 ( 17.680 0.000 12.193) 21.477 1.858 ( 6.645 0.000 -11.407) 13.201 1.997 ( 4.088 0.000 -8.236) 9.195 2.080 ( -8.154 0.000 9.687) 12.662 2.252 ( 3.219 0.000 4.006) 5.139 2.365 ( -6.715 0.000 0.828) 6.766 2.463 ( -6.790 0.000 -3.388) 7.588 2.496 ( 4.913 0.000 11.323) 12.343 2.749 ( -0.908 0.000 5.164) 5.243 2.818 ( 0.078 0.000 2.323) 2.325 3.132 ( -0.925 0.000 -13.930) 13.961 3.445 ( 3.495 0.000 4.039) 5.341 3.510 ( 0.910 0.000 1.747) 1.969 3.652 ( -7.058 0.000 0.849) 7.109 3.806 ( -9.937 0.000 -4.301) 10.827 4.215 ( -3.842 0.000 12.387) 12.970 4.307 ( -6.033 0.000 16.261) 17.344 4.437 ( 1.874 0.000 2.582) 3.191 4.534 ( -2.382 0.000 -1.933) 3.068 4.782 ( -4.272 0.000 -2.031) 4.730 4.822 ( -4.333 0.000 -1.481) 4.579 5.109 ( 4.993 0.000 -16.311) 17.058 5.429 ( -5.680 0.000 -19.782) 20.581 5.735 ( -0.967 0.000 0.281) 1.007 5.763 ( -0.633 0.000 -1.903) 2.006 6.369 ( 4.000 0.000 -4.482) 6.008 6.423 ( 1.359 0.000 -6.142) 6.291 6.551 ( 3.060 0.000 0.804) 3.164 6.582 ( 1.670 0.000 -0.660) 1.796 6.686 ( -1.662 0.000 1.066) 1.975 6.708 ( -2.090 0.000 0.133) 2.094 7.128 ( 9.462 0.000 8.180) 12.508 7.258 ( 8.528 0.000 2.376) 8.853 7.528 ( -4.832 0.000 10.751) 11.787 7.695 ( -8.283 0.000 2.525) 8.660 ======================= Grid point 157 (52/96) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -17.213 0.000 10.288) 20.053 1.778 ( 17.213 0.000 10.288) 20.053 1.919 ( -12.338 0.000 4.471) 13.123 1.919 ( 12.338 0.000 4.471) 13.123 2.082 ( -11.510 0.000 -6.903) 13.421 2.082 ( 11.510 0.000 -6.902) 13.421 2.333 ( -4.460 0.000 -4.676) 6.462 2.333 ( 4.460 0.000 -4.676) 6.462 2.718 ( -4.080 0.000 6.266) 7.478 2.718 ( 4.080 0.000 6.267) 7.478 2.939 ( -14.157 0.000 0.797) 14.180 2.939 ( 14.157 0.000 0.797) 14.180 3.503 ( -1.677 0.000 3.399) 3.790 3.503 ( 1.677 0.000 3.399) 3.790 3.629 ( -5.119 0.000 -2.490) 5.692 3.629 ( 5.119 0.000 -2.490) 5.693 4.212 ( -2.899 0.000 15.038) 15.315 4.212 ( 2.899 0.000 15.039) 15.315 4.482 ( -2.403 0.000 -0.197) 2.411 4.482 ( 2.403 0.000 -0.197) 2.411 4.748 ( -1.390 0.000 0.261) 1.415 4.748 ( 1.391 0.000 0.261) 1.415 5.267 ( -8.736 0.000 -22.891) 24.501 5.268 ( 8.736 0.000 -22.891) 24.501 5.745 ( -1.066 0.000 0.293) 1.105 5.745 ( 1.066 0.000 0.292) 1.105 6.420 ( -1.333 0.000 -5.756) 5.908 6.420 ( 1.333 0.000 -5.756) 5.908 6.601 ( -0.874 0.000 0.358) 0.944 6.601 ( 0.874 0.000 0.358) 0.944 6.668 ( -0.861 0.000 0.293) 0.909 6.668 ( 0.861 0.000 0.293) 0.910 7.296 ( -5.488 0.000 8.543) 10.154 7.296 ( 5.489 0.000 8.544) 10.155 7.538 ( -6.214 0.000 3.853) 7.312 7.538 ( 6.214 0.000 3.853) 7.312 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 0.230 23.959) 23.960 1.135 ( 0.000 12.816 19.814) 23.597 1.808 ( 0.000 -1.493 -15.280) 15.353 1.835 ( 0.000 15.956 12.272) 20.129 1.914 ( 0.000 4.812 -3.569) 5.991 2.240 ( 0.000 0.333 2.400) 2.423 2.513 ( 0.000 -2.169 4.624) 5.107 2.571 ( 0.000 -3.990 2.117) 4.517 2.703 ( 0.000 1.259 -1.880) 2.263 2.712 ( 0.000 -7.476 2.849) 8.001 2.815 ( 0.000 1.609 0.526) 1.693 3.021 ( 0.000 0.199 -12.236) 12.237 3.519 ( 0.000 9.431 -3.382) 10.019 3.564 ( 0.000 6.842 -3.588) 7.725 3.975 ( 0.000 12.034 6.063) 13.475 4.177 ( 0.000 10.298 0.074) 10.299 4.291 ( 0.000 -10.992 8.294) 13.770 4.421 ( 0.000 -0.566 6.721) 6.744 4.692 ( 0.000 4.490 -5.896) 7.411 4.727 ( 0.000 9.714 4.677) 10.781 4.775 ( 0.000 2.525 -14.755) 14.969 4.925 ( 0.000 -0.039 -1.770) 1.770 5.163 ( 0.000 0.935 1.776) 2.007 5.441 ( 0.000 0.135 -14.728) 14.729 5.824 ( 0.000 -2.999 4.638) 5.523 5.913 ( 0.000 -2.304 -0.928) 2.484 5.960 ( 0.000 -6.538 3.650) 7.488 6.153 ( 0.000 -5.661 -3.162) 6.484 6.518 ( 0.000 -1.658 -0.417) 1.710 6.579 ( 0.000 5.696 -4.049) 6.988 6.751 ( 0.000 1.408 1.644) 2.164 6.784 ( 0.000 1.972 -1.313) 2.369 6.826 ( 0.000 -4.190 2.221) 4.742 6.940 ( 0.000 -1.205 -0.689) 1.388 7.664 ( 0.000 -2.908 11.610) 11.969 7.828 ( 0.000 -8.678 3.828) 9.485 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.17 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 10.732 5.871 17.469) 21.326 1.233 ( 11.109 5.495 18.764) 22.488 1.815 ( -0.191 1.382 -13.541) 13.612 1.882 ( 3.274 0.023 -12.316) 12.744 2.041 ( 12.274 12.127 16.143) 23.628 2.213 ( -2.821 -1.262 5.104) 5.967 2.477 ( -3.269 -1.313 4.142) 5.438 2.552 ( -1.995 -1.971 2.076) 3.490 2.601 ( -6.626 -1.481 1.050) 6.870 2.757 ( 1.360 -3.557 2.941) 4.812 2.801 ( -1.076 1.964 1.145) 2.515 3.056 ( 2.678 -0.599 -13.003) 13.290 3.516 ( 0.706 8.705 -2.184) 9.002 3.547 ( -1.696 4.329 -2.688) 5.370 3.926 ( -4.782 11.287 3.760) 12.822 4.095 ( -8.603 6.575 -3.406) 11.351 4.245 ( -4.361 -5.523 9.112) 11.514 4.387 ( -2.008 -0.759 11.993) 12.184 4.612 ( -4.775 9.364 3.072) 10.950 4.707 ( 0.561 8.760 -4.102) 9.689 4.847 ( 2.939 3.441 -12.945) 13.713 4.860 ( -5.527 -2.141 -4.950) 7.722 5.096 ( -5.236 0.089 3.295) 6.187 5.477 ( 0.687 -0.014 -14.740) 14.756 5.743 ( -1.748 -2.429 0.609) 3.054 5.787 ( -7.234 -3.227 -0.855) 7.967 6.097 ( 7.100 -6.972 2.170) 10.185 6.229 ( 3.651 -7.912 -3.156) 9.268 6.532 ( 1.263 -1.763 -0.109) 2.171 6.602 ( 1.918 4.735 -4.077) 6.536 6.739 ( -1.592 1.166 0.195) 1.984 6.769 ( -0.372 1.207 -0.078) 1.266 6.911 ( 7.301 -2.770 5.035) 9.292 7.057 ( 9.681 -0.153 -0.599) 9.701 7.620 ( -3.893 -2.255 11.088) 11.966 7.774 ( -4.565 -6.259 3.425) 8.470 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.33 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 16.721 7.191 10.292) 20.910 1.553 ( 17.022 -1.935 14.360) 22.354 1.845 ( 4.081 -0.948 -10.231) 11.055 1.962 ( 2.539 -2.893 -6.372) 7.444 2.080 ( -8.734 -0.058 8.193) 11.975 2.275 ( 4.685 -0.967 -1.693) 5.075 2.343 ( -11.296 2.110 1.887) 11.645 2.446 ( -4.069 -0.871 -1.355) 4.376 2.588 ( 6.621 5.078 10.533) 13.437 2.770 ( -1.763 1.309 2.621) 3.419 2.787 ( 2.408 -0.808 4.091) 4.815 3.079 ( -1.965 -3.534 -10.024) 10.809 3.507 ( -1.301 1.262 -0.247) 1.830 3.578 ( 5.152 7.155 -2.999) 9.313 3.751 ( -12.066 8.595 2.037) 14.954 3.879 ( -9.174 7.202 -3.081) 12.064 4.169 ( -1.161 -2.514 13.295) 13.581 4.330 ( -4.479 2.495 15.006) 15.858 4.568 ( 0.088 7.770 1.061) 7.843 4.674 ( -4.593 6.105 -2.616) 8.075 4.745 ( -1.224 1.426 0.380) 1.918 4.858 ( -5.150 6.578 0.237) 8.357 5.071 ( 6.032 -2.484 -17.656) 18.823 5.418 ( -6.393 -0.482 -19.206) 20.248 5.710 ( -0.059 -1.809 0.596) 1.905 5.741 ( 0.085 -1.555 -0.862) 1.780 6.207 ( 3.539 -9.270 0.181) 9.924 6.268 ( 0.374 -9.381 -2.509) 9.718 6.570 ( 2.346 -1.532 0.504) 2.847 6.645 ( 1.744 3.110 -2.930) 4.615 6.698 ( -1.966 0.694 -0.139) 2.090 6.748 ( -1.608 1.768 -1.765) 2.971 7.102 ( 9.671 -2.344 8.569) 13.132 7.262 ( 7.762 -0.266 0.822) 7.810 7.526 ( -3.914 -0.882 9.138) 9.980 7.663 ( -5.625 -2.615 2.107) 6.551 ======================= Grid point 164 (56/96) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -13.222 2.267 10.387) 16.966 1.801 ( 13.223 2.267 10.388) 16.967 1.863 ( -9.420 -4.927 4.308) 11.470 1.863 ( 9.420 -4.927 4.308) 11.470 2.066 ( -11.716 -0.167 -2.877) 12.065 2.066 ( 11.716 -0.167 -2.877) 12.065 2.357 ( -4.368 1.322 -7.109) 8.448 2.357 ( 4.369 1.321 -7.109) 8.448 2.722 ( -3.268 0.474 5.059) 6.041 2.722 ( 3.268 0.474 5.059) 6.042 2.937 ( -10.637 -0.890 -0.256) 10.677 2.937 ( 10.637 -0.890 -0.256) 10.677 3.541 ( -5.750 3.987 2.741) 7.515 3.541 ( 5.750 3.987 2.741) 7.515 3.713 ( -7.323 7.572 -3.647) 11.147 3.713 ( 7.323 7.572 -3.647) 11.148 4.215 ( -5.042 0.603 15.382) 16.198 4.215 ( 5.042 0.603 15.382) 16.199 4.597 ( -2.437 4.389 -0.222) 5.025 4.597 ( 2.437 4.388 -0.222) 5.025 4.763 ( -2.717 6.329 1.397) 7.028 4.763 ( 2.717 6.329 1.397) 7.028 5.246 ( -9.151 -1.026 -22.301) 24.127 5.246 ( 9.151 -1.026 -22.301) 24.127 5.730 ( -1.082 -1.157 0.427) 1.641 5.730 ( 1.082 -1.157 0.427) 1.641 6.256 ( -1.398 -9.776 -1.240) 9.953 6.256 ( 1.398 -9.776 -1.240) 9.953 6.626 ( -2.763 -0.394 0.911) 2.936 6.626 ( 2.763 -0.394 0.911) 2.936 6.707 ( -2.087 2.261 -3.017) 4.310 6.707 ( 2.087 2.261 -3.017) 4.310 7.275 ( -5.978 -2.060 8.158) 10.321 7.275 ( 5.978 -2.060 8.159) 10.322 7.545 ( -5.225 -0.199 2.122) 5.643 7.545 ( 5.225 -0.199 2.122) 5.643 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.000 13.377 12.134) 18.061 1.464 ( 0.000 17.883 8.926) 19.987 1.789 ( 0.000 0.281 -13.179) 13.182 1.916 ( 0.000 2.080 -11.992) 12.171 2.199 ( 0.000 -4.029 2.012) 4.503 2.223 ( 0.000 10.038 5.358) 11.379 2.471 ( 0.000 -3.126 6.228) 6.968 2.556 ( 0.000 5.564 9.591) 11.088 2.609 ( 0.000 -0.539 6.059) 6.083 2.732 ( 0.000 1.244 -4.338) 4.513 2.853 ( 0.000 1.899 -0.665) 2.012 3.013 ( 0.000 -1.319 -4.672) 4.854 3.692 ( 0.000 5.890 -1.936) 6.200 3.693 ( 0.000 7.733 -2.473) 8.119 4.006 ( 0.000 -10.076 8.512) 13.190 4.204 ( 0.000 6.472 -0.184) 6.475 4.369 ( 0.000 2.088 10.954) 11.152 4.455 ( 0.000 6.596 -0.396) 6.608 4.710 ( 0.000 3.660 -14.517) 14.971 4.905 ( 0.000 3.613 0.198) 3.618 4.914 ( 0.000 -0.106 -1.029) 1.034 4.934 ( 0.000 5.771 -14.658) 15.753 5.273 ( 0.000 11.282 6.561) 13.051 5.495 ( 0.000 5.046 -7.564) 9.093 5.759 ( 0.000 -2.969 3.577) 4.649 5.851 ( 0.000 -3.640 4.074) 5.463 5.890 ( 0.000 0.583 -1.933) 2.019 6.026 ( 0.000 -5.705 -2.766) 6.340 6.493 ( 0.000 -0.315 2.384) 2.405 6.656 ( 0.000 2.203 -4.577) 5.080 6.739 ( 0.000 -2.961 5.058) 5.861 6.767 ( 0.000 -0.645 -1.109) 1.283 6.797 ( 0.000 -0.655 -2.388) 2.476 6.908 ( 0.000 -2.232 -2.610) 3.434 7.574 ( 0.000 -5.825 10.344) 11.872 7.721 ( 0.000 -3.179 1.327) 3.445 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.17 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 9.759 9.830 12.773) 18.841 1.514 ( 5.225 17.058 7.973) 19.541 1.829 ( 3.150 0.944 -11.997) 12.439 1.890 ( -1.953 1.183 -9.433) 9.706 2.158 ( -2.640 -3.713 2.176) 5.049 2.253 ( 0.906 5.134 -0.156) 5.216 2.444 ( -2.120 -2.094 6.091) 6.780 2.545 ( -3.264 -2.116 4.143) 5.683 2.608 ( 2.045 7.630 8.411) 11.539 2.746 ( 0.819 1.823 2.991) 3.598 2.830 ( -1.468 0.614 -1.661) 2.300 3.031 ( 0.822 -2.135 -5.726) 6.166 3.642 ( -3.664 4.478 -1.366) 5.945 3.684 ( -0.979 8.073 -3.060) 8.689 3.970 ( -3.157 -6.571 6.789) 9.962 4.160 ( -4.309 5.399 -0.415) 6.920 4.357 ( -7.396 9.540 2.483) 12.324 4.386 ( 1.070 0.656 9.393) 9.477 4.710 ( -1.852 2.357 -5.975) 6.685 4.806 ( -10.117 -2.229 -0.986) 10.407 4.875 ( 1.127 4.599 -5.241) 7.063 4.983 ( 3.496 6.318 -14.464) 16.166 5.214 ( -4.946 12.670 6.932) 15.265 5.518 ( 0.247 3.895 -9.360) 10.141 5.702 ( -2.359 -0.981 1.026) 2.753 5.746 ( -3.957 -0.237 0.260) 3.972 6.000 ( 5.163 -2.464 1.130) 5.832 6.083 ( 2.904 -5.405 -1.906) 6.425 6.503 ( 1.057 -0.521 2.291) 2.576 6.653 ( 0.242 0.711 -3.288) 3.373 6.737 ( -1.252 -0.768 -0.991) 1.772 6.775 ( 0.034 -0.453 -0.544) 0.709 6.854 ( 6.901 -2.743 4.832) 8.859 7.037 ( 9.892 -2.305 -3.084) 10.615 7.539 ( -3.093 -5.636 9.694) 11.632 7.683 ( -3.413 -3.493 0.963) 4.978 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 12.638 2.347 13.955) 18.972 1.682 ( 10.109 12.402 4.744) 16.688 1.830 ( -2.439 -1.059 -3.204) 4.164 1.915 ( 3.679 0.076 -3.718) 5.231 2.090 ( -4.400 0.760 1.636) 4.756 2.243 ( -1.978 -0.125 -3.790) 4.277 2.403 ( -3.312 0.991 0.315) 3.471 2.421 ( -5.490 -0.138 -0.103) 5.492 2.662 ( 2.860 2.130 6.499) 7.413 2.780 ( 2.051 1.537 5.225) 5.820 2.811 ( -0.223 0.045 -0.584) 0.627 3.003 ( -4.048 -4.017 -6.134) 8.375 3.582 ( -1.105 4.386 -1.559) 4.784 3.657 ( -1.698 2.712 -4.144) 5.235 3.905 ( -2.072 3.604 4.214) 5.920 4.034 ( -6.755 6.468 -0.340) 9.359 4.222 ( -3.353 9.390 9.951) 14.087 4.393 ( -2.995 2.956 9.322) 10.228 4.587 ( -6.825 -4.335 0.085) 8.086 4.641 ( -3.810 -1.473 0.208) 4.091 4.935 ( 2.998 7.066 -5.148) 9.242 5.048 ( -0.867 5.810 -5.550) 8.081 5.145 ( 2.954 14.325 -7.375) 16.381 5.448 ( -6.342 3.826 -13.771) 15.637 5.693 ( 1.275 0.821 1.078) 1.861 5.725 ( 0.215 0.678 -0.070) 0.715 6.079 ( 2.487 -3.436 0.531) 4.274 6.117 ( 0.515 -4.613 -1.018) 4.752 6.540 ( 2.549 -0.861 2.329) 3.558 6.660 ( -0.636 -0.739 -0.012) 0.975 6.708 ( -0.727 0.195 -3.187) 3.274 6.758 ( -1.309 -0.354 -2.237) 2.616 7.040 ( 9.478 -3.672 8.298) 13.122 7.226 ( 6.040 -3.388 -0.983) 6.994 7.470 ( -2.339 -4.739 6.739) 8.565 7.595 ( -4.575 -4.326 -0.023) 6.296 ======================= Grid point 171 (60/96) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -6.493 -3.877 7.581) 10.708 1.743 ( 6.493 -3.877 7.581) 10.708 1.899 ( -9.213 5.026 5.238) 11.729 1.899 ( 9.213 5.026 5.237) 11.729 2.097 ( -9.106 3.489 -0.209) 9.753 2.097 ( 9.105 3.489 -0.209) 9.753 2.374 ( -2.063 0.640 -6.512) 6.861 2.374 ( 2.063 0.640 -6.512) 6.861 2.739 ( -4.147 1.042 3.138) 5.304 2.739 ( 4.147 1.042 3.138) 5.304 2.885 ( -5.775 -3.900 -2.408) 7.373 2.885 ( 5.775 -3.900 -2.408) 7.373 3.606 ( -2.743 1.459 -2.579) 4.038 3.606 ( 2.743 1.459 -2.579) 4.038 3.919 ( -3.592 10.483 1.379) 11.167 3.919 ( 3.592 10.484 1.379) 11.167 4.256 ( -6.217 4.052 11.956) 14.072 4.256 ( 6.218 4.051 11.956) 14.072 4.571 ( -2.504 -3.114 0.301) 4.007 4.571 ( 2.504 -3.114 0.301) 4.007 4.990 ( -2.663 9.902 -1.421) 10.352 4.990 ( 2.663 9.902 -1.421) 10.352 5.290 ( -8.148 6.632 -15.672) 18.867 5.290 ( 8.148 6.633 -15.672) 18.867 5.720 ( -0.851 0.842 0.550) 1.317 5.720 ( 0.851 0.842 0.550) 1.317 6.112 ( -0.883 -3.974 -0.147) 4.074 6.112 ( 0.883 -3.974 -0.147) 4.074 6.606 ( -3.493 -1.038 2.162) 4.237 6.606 ( 3.493 -1.038 2.162) 4.237 6.726 ( -1.595 -0.003 -3.508) 3.854 6.726 ( 1.595 -0.003 -3.508) 3.854 7.213 ( -6.175 -4.084 6.971) 10.168 7.213 ( 6.175 -4.084 6.971) 10.169 7.500 ( -4.234 -4.408 -0.142) 6.113 7.500 ( 4.234 -4.408 -0.142) 6.113 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 0.000 18.823 1.814) 18.911 1.790 ( 0.000 9.377 1.460) 9.490 1.862 ( 0.000 10.517 -9.024) 13.858 1.951 ( 0.000 0.887 -6.186) 6.249 2.111 ( 0.000 -3.732 2.652) 4.578 2.279 ( 0.000 -0.437 -2.738) 2.773 2.388 ( 0.000 -3.604 5.909) 6.922 2.684 ( 0.000 6.194 8.725) 10.700 2.733 ( 0.000 -0.171 -3.392) 3.396 2.757 ( 0.000 8.459 1.678) 8.623 2.879 ( 0.000 0.469 2.974) 3.011 2.969 ( 0.000 -2.614 0.733) 2.715 3.696 ( 0.000 -5.819 7.126) 9.200 3.808 ( 0.000 5.374 0.092) 5.375 4.029 ( 0.000 9.510 -1.498) 9.627 4.196 ( 0.000 -5.338 -8.095) 9.697 4.420 ( 0.000 5.324 7.411) 9.126 4.617 ( 0.000 8.808 4.602) 9.938 4.810 ( 0.000 1.708 -10.912) 11.045 4.891 ( 0.000 -3.105 1.580) 3.484 4.892 ( 0.000 -0.962 -3.704) 3.827 5.070 ( 0.000 9.513 -14.507) 17.348 5.515 ( 0.000 8.316 4.091) 9.268 5.580 ( 0.000 2.074 -1.381) 2.492 5.707 ( 0.000 -1.950 2.513) 3.181 5.849 ( 0.000 -5.707 -1.671) 5.946 5.855 ( 0.000 5.381 5.997) 8.057 6.011 ( 0.000 3.286 -0.461) 3.318 6.535 ( 0.000 4.792 1.500) 5.021 6.674 ( 0.000 -0.788 -1.920) 2.076 6.712 ( 0.000 0.862 2.799) 2.928 6.745 ( 0.000 -0.798 -1.399) 1.611 6.782 ( 0.000 -0.242 -3.000) 3.010 6.841 ( 0.000 -3.787 -3.999) 5.508 7.426 ( 0.000 -8.737 9.679) 13.039 7.644 ( 0.000 -5.265 -3.860) 6.529 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.17 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 3.097 15.145 4.769) 16.178 1.813 ( 2.006 7.403 -1.908) 7.903 1.914 ( 3.199 8.589 -5.025) 10.452 1.924 ( -1.657 4.324 -2.617) 5.319 2.082 ( -1.328 -3.070 -0.903) 3.465 2.295 ( 1.187 0.737 -4.869) 5.066 2.390 ( -0.113 -2.463 6.073) 6.554 2.581 ( -6.279 4.985 4.782) 9.335 2.716 ( -1.571 0.990 2.369) 3.010 2.815 ( 2.217 4.380 3.357) 5.947 2.830 ( -3.822 -0.491 0.462) 3.881 2.972 ( -0.616 -3.249 0.044) 3.307 3.657 ( -2.876 -2.599 3.740) 5.386 3.805 ( -0.752 3.861 -1.063) 4.075 3.990 ( -3.943 5.923 -0.171) 7.117 4.183 ( -0.858 -0.912 -6.432) 6.552 4.404 ( -0.539 2.293 4.951) 5.483 4.563 ( -4.748 9.924 4.557) 11.908 4.711 ( -9.719 -3.010 3.356) 10.713 4.772 ( -7.934 -0.899 -3.516) 8.725 4.918 ( 2.976 0.958 -6.716) 7.408 5.143 ( 4.845 10.205 -15.204) 18.941 5.478 ( -2.612 9.700 3.340) 10.586 5.576 ( -1.272 1.149 -2.348) 2.907 5.711 ( 0.877 1.481 2.231) 2.817 5.777 ( -1.130 2.616 1.148) 3.073 5.955 ( 4.373 -1.940 2.819) 5.553 6.071 ( 3.561 3.618 -1.498) 5.293 6.536 ( 0.266 4.255 1.386) 4.483 6.647 ( -0.590 -1.054 -0.509) 1.311 6.725 ( -1.210 -0.695 -1.595) 2.119 6.768 ( 0.606 0.450 -1.566) 1.739 6.803 ( 4.978 -1.633 2.970) 6.022 6.961 ( 8.960 -4.687 -4.254) 10.970 7.394 ( -2.699 -8.493 8.814) 12.534 7.593 ( -4.546 -5.915 -3.390) 8.194 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.33 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 4.258 7.138 8.477) 11.872 1.812 ( -4.028 0.786 -0.751) 4.172 1.898 ( 2.908 5.521 -1.777) 6.488 1.983 ( 1.600 5.082 6.593) 8.477 2.127 ( 5.141 4.907 -7.635) 10.430 2.291 ( -2.251 4.299 -6.719) 8.288 2.392 ( 0.573 -0.159 5.727) 5.758 2.457 ( -5.476 2.861 4.124) 7.428 2.688 ( -0.066 -0.685 1.750) 1.880 2.758 ( -1.395 -1.972 0.797) 2.543 2.828 ( -1.347 0.622 0.481) 1.560 2.916 ( -4.956 -4.347 -1.967) 6.879 3.610 ( -1.181 0.402 -0.526) 1.354 3.727 ( -6.402 2.728 -5.975) 9.172 3.952 ( 2.032 1.342 5.584) 6.092 4.149 ( -2.933 4.390 -1.033) 5.380 4.419 ( -1.458 2.433 1.847) 3.385 4.432 ( -3.659 3.492 3.685) 6.258 4.508 ( -7.337 -0.433 2.027) 7.624 4.617 ( -5.921 -0.675 0.206) 5.963 5.020 ( 6.209 4.100 -5.413) 9.202 5.213 ( 0.731 9.750 -9.880) 13.900 5.428 ( -1.147 11.099 -0.019) 11.158 5.528 ( -3.153 2.934 -3.224) 5.380 5.749 ( 2.182 4.637 1.055) 5.232 5.782 ( 0.666 3.838 0.034) 3.896 6.030 ( 3.079 -1.422 1.760) 3.821 6.113 ( 0.272 3.587 -2.113) 4.172 6.552 ( 1.367 2.369 1.926) 3.345 6.643 ( -0.765 -0.723 0.857) 1.358 6.700 ( -0.523 -1.039 -2.629) 2.875 6.753 ( -1.252 0.190 -2.636) 2.924 6.957 ( 8.289 -3.971 6.490) 11.252 7.129 ( 5.183 -5.769 -2.040) 8.019 7.338 ( -1.604 -7.826 5.172) 9.517 7.478 ( -5.818 -7.274 -2.460) 9.633 ======================= Grid point 178 (64/96) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -3.942 1.890 5.542) 7.059 1.723 ( 3.942 1.890 5.542) 7.059 1.976 ( -2.843 2.078 2.585) 4.369 1.976 ( 2.844 2.078 2.585) 4.369 2.221 ( -3.888 8.383 -1.098) 9.305 2.221 ( 3.887 8.383 -1.098) 9.305 2.394 ( -1.336 1.402 -0.017) 1.937 2.394 ( 1.337 1.402 -0.017) 1.937 2.746 ( -3.771 -1.552 -0.816) 4.158 2.746 ( 3.771 -1.552 -0.816) 4.158 2.802 ( -2.905 -3.130 -1.451) 4.510 2.802 ( 2.905 -3.130 -1.451) 4.510 3.622 ( -2.710 1.255 -3.496) 4.597 3.622 ( 2.710 1.255 -3.496) 4.597 4.047 ( -6.021 1.672 4.407) 7.646 4.047 ( 6.021 1.672 4.407) 7.646 4.375 ( -2.272 5.671 3.323) 6.954 4.375 ( 2.272 5.671 3.323) 6.954 4.515 ( -4.116 -2.081 -1.718) 4.921 4.515 ( 4.116 -2.081 -1.718) 4.922 5.152 ( -5.678 7.988 -3.390) 10.370 5.152 ( 5.678 7.988 -3.390) 10.370 5.456 ( -3.190 7.138 -4.221) 8.885 5.456 ( 3.190 7.138 -4.221) 8.885 5.783 ( -0.811 5.055 0.086) 5.120 5.783 ( 0.811 5.055 0.086) 5.120 6.088 ( -2.290 1.208 -0.533) 2.643 6.088 ( 2.290 1.208 -0.533) 2.643 6.597 ( -2.786 0.314 2.287) 3.618 6.597 ( 2.786 0.314 2.287) 3.618 6.720 ( -1.739 -0.428 -3.174) 3.644 6.720 ( 1.739 -0.428 -3.174) 3.644 7.113 ( -5.703 -5.398 5.158) 9.395 7.113 ( 5.703 -5.398 5.158) 9.396 7.372 ( -4.088 -7.822 -1.455) 8.945 7.372 ( 4.088 -7.822 -1.455) 8.945 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 0.000 12.471 -2.975) 12.821 1.885 ( 0.000 2.542 -0.861) 2.684 1.947 ( 0.000 -0.502 -2.910) 2.953 2.046 ( 0.000 0.410 -7.025) 7.037 2.136 ( 0.000 8.237 3.056) 8.786 2.264 ( 0.000 -1.121 -1.046) 1.533 2.379 ( 0.000 4.649 5.878) 7.494 2.692 ( 0.000 -2.623 -7.299) 7.756 2.796 ( 0.000 2.800 7.014) 7.552 2.821 ( 0.000 -3.090 5.105) 5.967 2.922 ( 0.000 3.622 5.866) 6.894 2.927 ( 0.000 -0.458 4.792) 4.814 3.630 ( 0.000 0.874 2.709) 2.846 3.877 ( 0.000 -1.398 -6.653) 6.798 4.081 ( 0.000 -2.281 -2.334) 3.264 4.160 ( 0.000 2.124 -4.929) 5.367 4.598 ( 0.000 9.917 0.225) 9.920 4.785 ( 0.000 0.660 1.739) 1.860 4.792 ( 0.000 -1.732 -9.516) 9.673 4.854 ( 0.000 -3.134 -2.780) 4.189 4.884 ( 0.000 10.954 10.046) 14.864 5.276 ( 0.000 7.476 -8.124) 11.041 5.550 ( 0.000 -5.540 -0.303) 5.548 5.569 ( 0.000 -1.267 -0.625) 1.413 5.693 ( 0.000 0.492 0.817) 0.953 5.742 ( 0.000 -2.980 -1.484) 3.329 6.025 ( 0.000 7.541 5.613) 9.401 6.050 ( 0.000 1.040 2.977) 3.153 6.591 ( 0.000 -0.123 2.314) 2.318 6.622 ( 0.000 -3.215 1.872) 3.720 6.745 ( 0.000 0.653 -0.947) 1.150 6.776 ( 0.000 -1.247 -4.887) 5.044 6.820 ( 0.000 3.461 -0.457) 3.491 6.869 ( 0.000 13.723 -5.121) 14.647 7.222 ( 0.000 -10.733 8.162) 13.484 7.483 ( 0.000 -10.670 -7.143) 12.840 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.17 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( -2.875 6.871 1.436) 7.585 1.923 ( -1.965 0.327 -2.932) 3.545 1.924 ( 1.325 5.126 -2.363) 5.797 2.050 ( -0.293 -0.275 -3.062) 3.089 2.166 ( 3.561 8.868 -0.476) 9.568 2.303 ( 3.331 -0.339 -2.097) 3.950 2.402 ( 1.815 5.292 5.044) 7.532 2.655 ( -3.380 0.210 -5.633) 6.573 2.752 ( -4.800 4.761 7.655) 10.213 2.791 ( -3.476 -3.554 4.512) 6.714 2.848 ( -2.989 -1.871 4.372) 5.617 2.917 ( -2.852 -1.869 4.186) 5.399 3.647 ( 1.449 2.927 0.638) 3.328 3.860 ( -1.988 -0.055 -6.030) 6.349 4.015 ( -5.126 -0.912 -0.251) 5.212 4.159 ( -0.153 -2.510 -7.446) 7.859 4.515 ( -5.800 6.914 0.471) 9.037 4.641 ( -11.148 -2.641 3.411) 11.954 4.705 ( -6.353 1.492 -3.952) 7.630 4.764 ( -6.623 -0.013 -1.224) 6.736 5.000 ( 7.620 10.401 3.003) 13.239 5.353 ( 4.624 8.452 -9.837) 13.769 5.529 ( -0.724 -4.687 0.331) 4.754 5.581 ( 0.642 -0.326 -1.282) 1.470 5.741 ( 5.315 1.564 1.228) 5.675 5.790 ( 2.949 -1.448 -0.683) 3.356 6.014 ( 0.414 6.487 7.462) 9.896 6.133 ( 4.507 1.848 1.384) 5.064 6.592 ( 0.816 -0.842 1.354) 1.791 6.618 ( -0.581 -2.082 2.932) 3.643 6.744 ( -0.398 2.371 -3.539) 4.278 6.794 ( -0.288 1.273 -3.927) 4.138 6.849 ( 1.174 6.153 -1.190) 6.376 6.894 ( 5.466 2.094 -2.284) 6.283 7.199 ( -1.824 -10.018 7.162) 12.449 7.425 ( -5.128 -10.602 -6.084) 13.256 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -0.295 5.042 4.021) 6.456 1.873 ( -3.015 3.857 -1.375) 5.084 1.936 ( 0.717 0.363 1.960) 2.118 2.033 ( -1.395 0.069 -2.050) 2.481 2.278 ( 6.422 6.658 -0.820) 9.287 2.377 ( 2.876 2.814 -4.692) 6.181 2.446 ( 2.282 6.369 3.899) 7.809 2.549 ( -6.916 5.939 2.558) 9.468 2.630 ( -3.439 -2.310 2.029) 4.613 2.727 ( -2.403 -3.069 2.637) 4.706 2.789 ( -3.049 -4.156 2.098) 5.565 2.832 ( -4.901 -4.249 1.141) 6.586 3.675 ( 0.882 6.400 -2.387) 6.887 3.780 ( -5.069 3.024 -5.795) 8.271 3.943 ( -0.254 -1.817 3.434) 3.893 4.130 ( -3.902 -6.802 -5.757) 9.728 4.425 ( -1.876 1.870 1.143) 2.885 4.451 ( -4.309 -0.136 1.647) 4.615 4.551 ( -7.311 0.842 -2.330) 7.720 4.621 ( -6.668 -0.060 -3.890) 7.720 5.173 ( 8.518 10.936 1.849) 13.985 5.404 ( -0.106 8.090 -7.702) 11.170 5.531 ( 0.521 -1.891 0.658) 2.069 5.574 ( -1.512 1.457 -1.017) 2.333 5.849 ( 3.323 3.057 1.612) 4.795 5.880 ( 5.284 6.646 0.755) 8.524 6.031 ( 1.904 2.051 6.526) 7.101 6.185 ( -0.220 1.634 0.162) 1.656 6.603 ( -0.311 -0.153 2.843) 2.864 6.631 ( 2.517 -1.117 -1.416) 3.097 6.700 ( -3.168 3.845 -4.259) 6.554 6.767 ( -2.076 1.046 -3.452) 4.162 6.917 ( 4.969 1.045 3.276) 6.043 7.020 ( 4.509 -3.597 -1.854) 6.059 7.165 ( -0.839 -8.620 3.884) 9.492 7.299 ( -6.109 -10.047 -3.642) 12.309 ======================= Grid point 185 (68/96) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( -3.076 5.217 3.035) 6.774 1.802 ( 3.076 5.217 3.035) 6.774 1.981 ( -3.167 -1.681 0.863) 3.688 1.981 ( 3.167 -1.681 0.863) 3.688 2.400 ( -4.462 7.406 -1.764) 8.824 2.400 ( 4.462 7.406 -1.764) 8.824 2.446 ( -3.332 4.860 3.671) 6.942 2.446 ( 3.332 4.860 3.671) 6.942 2.662 ( -4.920 -5.063 -0.858) 7.112 2.662 ( 4.920 -5.063 -0.858) 7.112 2.753 ( -1.237 -3.587 0.639) 3.847 2.753 ( 1.237 -3.587 0.639) 3.847 3.698 ( -2.190 6.494 -3.742) 7.809 3.698 ( 2.190 6.494 -3.743) 7.809 4.009 ( -5.793 -4.972 1.613) 7.802 4.009 ( 5.793 -4.972 1.613) 7.803 4.435 ( -3.240 1.009 0.051) 3.394 4.435 ( 3.240 1.009 0.051) 3.394 4.490 ( -5.438 -1.020 -4.650) 7.227 4.490 ( 5.438 -1.020 -4.650) 7.227 5.336 ( -6.280 9.207 -1.206) 11.210 5.336 ( 6.280 9.207 -1.206) 11.209 5.544 ( -0.896 1.027 -0.947) 1.660 5.544 ( 0.896 1.027 -0.947) 1.660 5.907 ( -1.784 7.128 3.152) 7.995 5.907 ( 1.784 7.128 3.152) 7.995 6.121 ( -5.194 0.363 1.173) 5.337 6.121 ( 5.194 0.363 1.173) 5.337 6.623 ( -2.313 2.326 -0.314) 3.296 6.623 ( 2.313 2.326 -0.314) 3.295 6.709 ( -3.270 -0.818 -3.371) 4.767 6.709 ( 3.270 -0.819 -3.371) 4.767 7.019 ( -3.916 -2.684 3.046) 5.641 7.019 ( 3.916 -2.684 3.047) 5.641 7.197 ( -3.540 -8.796 -1.605) 9.617 7.197 ( 3.540 -8.796 -1.605) 9.617 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 0.000 -0.974 0.120) 0.981 1.915 ( 0.000 0.974 0.120) 0.981 2.031 ( 0.000 -2.784 -6.743) 7.295 2.031 ( 0.000 2.784 -6.743) 7.295 2.229 ( 0.000 -2.284 1.141) 2.553 2.229 ( 0.000 2.284 1.141) 2.553 2.570 ( 0.000 -10.321 1.735) 10.465 2.570 ( 0.000 10.321 1.735) 10.465 2.786 ( 0.000 -1.293 5.318) 5.473 2.786 ( 0.000 1.293 5.319) 5.474 2.950 ( 0.000 -0.824 6.502) 6.554 2.950 ( 0.000 0.824 6.502) 6.554 3.738 ( 0.000 -8.435 -7.311) 11.163 3.738 ( 0.000 8.435 -7.311) 11.163 4.133 ( 0.000 -3.861 -1.111) 4.017 4.133 ( 0.000 3.861 -1.111) 4.017 4.760 ( 0.000 -5.020 -5.171) 7.207 4.760 ( 0.000 5.021 -5.170) 7.207 4.770 ( 0.000 -1.221 -1.223) 1.728 4.770 ( 0.000 1.221 -1.223) 1.728 5.195 ( 0.000 -14.476 8.332) 16.703 5.195 ( 0.000 14.476 8.333) 16.703 5.516 ( 0.000 -3.076 -6.075) 6.809 5.516 ( 0.000 3.077 -6.075) 6.809 5.712 ( 0.000 -1.077 -0.299) 1.118 5.712 ( 0.000 1.077 -0.299) 1.118 6.080 ( 0.000 -1.189 1.768) 2.131 6.080 ( 0.000 1.189 1.768) 2.131 6.587 ( 0.000 -0.292 4.060) 4.071 6.587 ( 0.000 0.292 4.060) 4.071 6.758 ( 0.000 -0.647 -2.839) 2.912 6.758 ( 0.000 0.647 -2.839) 2.912 6.959 ( 0.000 -9.018 3.559) 9.695 6.959 ( 0.000 9.018 3.559) 9.695 7.219 ( 0.000 -14.024 -6.879) 15.620 7.219 ( 0.000 14.024 -6.879) 15.620 ======================= Grid point 191 (70/96) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -2.213 -2.364 0.881) 3.356 1.883 ( -2.213 2.364 0.881) 3.356 2.031 ( -0.403 -2.524 -5.592) 6.148 2.031 ( -0.403 2.524 -5.592) 6.148 2.270 ( 3.708 -2.828 0.519) 4.692 2.270 ( 3.708 2.828 0.519) 4.692 2.580 ( 0.748 -8.823 1.085) 8.921 2.580 ( 0.748 8.824 1.085) 8.921 2.760 ( -2.698 -2.785 5.344) 6.603 2.760 ( -2.698 2.785 5.344) 6.603 2.868 ( -6.822 -3.604 5.405) 9.421 2.868 ( -6.822 3.604 5.405) 9.421 3.763 ( 2.062 -7.149 -6.758) 10.052 3.763 ( 2.062 7.149 -6.758) 10.052 4.073 ( -5.069 -5.106 -1.022) 7.267 4.073 ( -5.069 5.106 -1.022) 7.267 4.607 ( -9.350 -1.716 -0.301) 9.511 4.607 ( -9.350 1.716 -0.301) 9.511 4.728 ( -5.799 -2.420 -4.984) 8.021 4.728 ( -5.800 2.420 -4.984) 8.021 5.284 ( 6.237 -13.843 6.672) 16.584 5.284 ( 6.236 13.843 6.672) 16.584 5.527 ( 0.996 -4.537 -6.094) 7.662 5.527 ( 0.997 4.537 -6.094) 7.662 5.769 ( 5.288 -1.017 0.228) 5.390 5.769 ( 5.288 1.017 0.228) 5.390 6.122 ( 2.702 -3.430 2.737) 5.153 6.122 ( 2.702 3.430 2.737) 5.153 6.581 ( -0.237 -0.683 3.948) 4.014 6.581 ( -0.237 0.683 3.948) 4.014 6.783 ( 1.650 -1.621 -4.048) 4.662 6.783 ( 1.650 1.621 -4.048) 4.662 6.956 ( 0.113 -7.096 2.732) 7.605 6.956 ( 0.113 7.097 2.732) 7.605 7.175 ( -3.717 -12.420 -5.241) 13.984 7.175 ( -3.717 12.420 -5.242) 13.984 ======================= Grid point 193 (71/96) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 0.471 -3.577 2.029) 4.139 1.858 ( 0.471 3.577 2.029) 4.139 1.996 ( -3.193 -3.393 -2.225) 5.163 1.996 ( -3.193 3.393 -2.225) 5.163 2.373 ( 5.884 -2.906 -0.722) 6.602 2.373 ( 5.884 2.907 -0.722) 6.602 2.597 ( 0.973 -5.768 1.823) 6.127 2.597 ( 0.973 5.768 1.823) 6.127 2.654 ( -6.994 -3.124 2.373) 8.019 2.654 ( -6.994 3.124 2.373) 8.019 2.735 ( -5.073 -3.637 3.627) 7.219 2.735 ( -5.073 3.637 3.627) 7.219 3.808 ( 2.096 -3.464 -4.497) 6.051 3.808 ( 2.096 3.464 -4.497) 6.051 3.959 ( -5.282 -6.799 -1.621) 8.760 3.959 ( -5.282 6.799 -1.621) 8.760 4.450 ( -4.084 -0.175 0.287) 4.098 4.450 ( -4.084 0.175 0.287) 4.098 4.586 ( -7.013 -2.674 -5.196) 9.129 4.586 ( -7.013 2.674 -5.196) 9.129 5.404 ( 5.085 -9.887 2.973) 11.509 5.404 ( 5.085 9.887 2.973) 11.509 5.536 ( -0.656 -4.646 -4.325) 6.381 5.536 ( -0.656 4.646 -4.325) 6.381 5.912 ( 7.586 -2.484 2.363) 8.325 5.912 ( 7.586 2.484 2.363) 8.325 6.140 ( -1.616 -5.944 4.724) 7.763 6.140 ( -1.616 5.944 4.724) 7.763 6.597 ( 2.223 -0.917 1.158) 2.669 6.597 ( 2.223 0.917 1.158) 2.669 6.775 ( -3.126 -1.228 -5.517) 6.459 6.775 ( -3.126 1.229 -5.517) 6.459 6.986 ( 2.736 -4.495 1.228) 5.404 6.986 ( 2.736 4.495 1.228) 5.404 7.096 ( -3.166 -7.608 -1.560) 8.387 7.096 ( -3.166 7.608 -1.560) 8.387 ======================= Grid point 195 (72/96) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -3.804 -4.807 1.283) 6.263 1.911 ( 2.553 -4.595 1.283) 5.412 1.911 ( -2.553 4.595 1.283) 5.412 1.911 ( 3.804 4.807 1.283) 6.263 2.506 ( -6.444 -3.560 -0.076) 7.363 2.506 ( -0.119 -1.516 -0.075) 1.522 2.506 ( 0.119 1.516 -0.076) 1.522 2.506 ( 6.444 3.560 -0.075) 7.363 2.644 ( -1.583 -5.552 2.076) 6.135 2.644 ( -0.263 -5.497 2.076) 5.882 2.644 ( 0.263 5.497 2.076) 5.882 2.644 ( 1.583 5.552 2.076) 6.135 3.863 ( -2.663 -8.498 -2.205) 9.174 3.863 ( 1.737 -8.438 -2.205) 8.893 3.863 ( -1.736 8.438 -2.205) 8.893 3.863 ( 2.663 8.498 -2.205) 9.175 4.460 ( -4.264 -1.617 -2.885) 5.396 4.460 ( -4.167 1.553 -2.885) 5.301 4.460 ( 4.167 -1.552 -2.885) 5.301 4.460 ( 4.264 1.617 -2.885) 5.396 5.493 ( -3.326 -5.620 -1.000) 6.606 5.493 ( 3.318 -5.618 -1.000) 6.601 5.493 ( -3.318 5.618 -1.000) 6.601 5.493 ( 3.326 5.620 -1.000) 6.606 6.058 ( -5.533 -6.293 4.717) 9.616 6.058 ( 3.900 -5.979 4.717) 8.556 6.058 ( -3.900 5.979 4.717) 8.556 6.058 ( 5.533 6.293 4.717) 9.616 6.678 ( -5.022 -2.335 -3.300) 6.447 6.678 ( -1.866 0.145 -3.300) 3.794 6.678 ( 1.866 -0.145 -3.300) 3.794 6.678 ( 5.022 2.336 -3.300) 6.447 7.043 ( -2.261 -5.181 0.243) 5.658 7.043 ( 2.093 -5.163 0.243) 5.577 7.043 ( -2.093 5.164 0.243) 5.577 7.043 ( 2.261 5.181 0.243) 5.658 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 0.000 0.000 -24.183) 24.183 1.471 ( 0.000 0.000 24.183) 24.183 1.495 ( 0.000 0.000 -20.036) 20.036 1.495 ( 0.000 0.000 20.036) 20.036 2.127 ( 0.000 0.000 -16.330) 16.330 2.127 ( 0.000 0.000 16.330) 16.330 2.599 ( 0.000 0.000 -2.269) 2.269 2.599 ( 0.000 0.000 2.269) 2.269 2.739 ( 0.000 0.000 -8.589) 8.589 2.739 ( 0.000 0.000 8.589) 8.589 2.841 ( 0.000 0.000 -1.198) 1.198 2.841 ( 0.000 0.000 1.198) 1.198 3.410 ( 0.000 0.000 -3.215) 3.215 3.410 ( 0.000 0.000 3.215) 3.215 3.940 ( 0.000 0.000 -5.459) 5.459 3.940 ( 0.000 0.000 5.459) 5.459 4.513 ( 0.000 0.000 -5.526) 5.526 4.513 ( 0.000 0.000 5.526) 5.526 4.586 ( 0.000 0.000 -8.032) 8.032 4.586 ( 0.000 0.000 8.032) 8.032 4.863 ( 0.000 0.000 -10.554) 10.554 4.863 ( 0.000 0.000 10.554) 10.554 5.189 ( 0.000 0.000 -6.880) 6.880 5.189 ( 0.000 0.000 6.880) 6.880 5.928 ( 0.000 0.000 -1.512) 1.512 5.928 ( 0.000 0.000 1.512) 1.512 6.127 ( 0.000 0.000 -5.556) 5.556 6.127 ( 0.000 0.000 5.556) 5.556 6.503 ( 0.000 0.000 -1.945) 1.945 6.503 ( 0.000 0.000 1.945) 1.945 6.751 ( 0.000 0.000 -0.600) 0.600 6.751 ( 0.000 0.000 0.600) 0.600 6.927 ( 0.000 0.000 -2.709) 2.709 6.927 ( 0.000 0.000 2.709) 2.709 7.887 ( 0.000 0.000 -8.187) 8.187 7.887 ( 0.000 0.000 8.187) 8.187 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 1.705 0.000 -21.274) 21.342 1.460 ( 1.705 0.000 21.274) 21.342 1.591 ( 8.512 0.000 -17.471) 19.434 1.591 ( 8.512 0.000 17.471) 19.434 2.236 ( 6.348 0.000 -7.816) 10.069 2.236 ( 6.348 0.000 7.816) 10.069 2.545 ( -5.048 0.000 -2.477) 5.623 2.545 ( -5.048 0.000 2.477) 5.623 2.730 ( 0.452 0.000 -14.470) 14.477 2.730 ( 0.452 0.000 14.470) 14.477 2.834 ( -0.564 0.000 -1.492) 1.595 2.834 ( -0.564 0.000 1.493) 1.596 3.443 ( 2.822 0.000 -3.098) 4.191 3.443 ( 2.822 0.000 3.098) 4.191 3.875 ( -6.041 0.000 -5.466) 8.147 3.875 ( -6.041 0.000 5.466) 8.147 4.505 ( -0.683 0.000 -4.799) 4.847 4.505 ( -0.683 0.000 4.799) 4.847 4.534 ( -4.403 0.000 -10.225) 11.132 4.534 ( -4.403 0.000 10.225) 11.132 4.784 ( -4.494 0.000 -10.373) 11.305 4.784 ( -4.494 0.000 10.373) 11.305 5.207 ( -1.458 0.000 -10.728) 10.827 5.207 ( -1.458 0.000 10.728) 10.827 5.799 ( -5.992 0.000 -1.672) 6.220 5.799 ( -5.992 0.000 1.672) 6.220 6.254 ( 6.585 0.000 -4.109) 7.762 6.254 ( 6.585 0.000 4.109) 7.762 6.521 ( 1.678 0.000 -1.637) 2.344 6.521 ( 1.678 0.000 1.637) 2.344 6.739 ( -1.204 0.000 -0.694) 1.390 6.739 ( -1.204 0.000 0.694) 1.390 7.032 ( 9.049 0.000 -3.521) 9.710 7.032 ( 9.049 0.000 3.521) 9.710 7.817 ( -5.961 0.000 -6.705) 8.972 7.817 ( -5.962 0.000 6.705) 8.972 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 12.938 0.000 -13.248) 18.517 1.615 ( 12.937 0.000 13.248) 18.517 1.810 ( 11.237 0.000 -11.524) 16.096 1.810 ( 11.237 0.000 11.524) 16.096 2.224 ( -8.344 0.000 -5.159) 9.810 2.224 ( -8.343 0.000 5.159) 9.809 2.403 ( -7.964 0.000 -2.902) 8.476 2.403 ( -7.964 0.000 2.902) 8.476 2.800 ( 2.090 0.000 -8.680) 8.928 2.800 ( 2.091 0.000 8.682) 8.930 2.840 ( 4.574 0.000 -8.876) 9.985 2.840 ( 4.574 0.000 8.875) 9.984 3.506 ( 2.697 0.000 -2.060) 3.394 3.506 ( 2.697 0.000 2.060) 3.394 3.711 ( -8.475 0.000 -5.022) 9.851 3.711 ( -8.475 0.000 5.022) 9.851 4.450 ( -2.762 0.000 -8.392) 8.835 4.450 ( -2.762 0.000 8.392) 8.835 4.489 ( -0.739 0.000 -2.797) 2.893 4.489 ( -0.739 0.000 2.797) 2.893 4.733 ( -0.207 0.000 -3.670) 3.676 4.733 ( -0.207 0.000 3.671) 3.677 5.093 ( -7.810 0.000 -12.449) 14.696 5.093 ( -7.810 0.000 12.449) 14.696 5.745 ( -0.104 0.000 -0.707) 0.715 5.745 ( -0.104 0.000 0.707) 0.715 6.344 ( 2.181 0.000 -1.807) 2.832 6.344 ( 2.181 0.000 1.807) 2.832 6.567 ( 2.505 0.000 -0.902) 2.663 6.567 ( 2.505 0.000 0.902) 2.663 6.703 ( -2.035 0.000 -0.658) 2.138 6.703 ( -2.035 0.000 0.658) 2.138 7.245 ( 9.987 0.000 -3.787) 10.681 7.245 ( 9.988 0.000 3.787) 10.682 7.674 ( -6.967 0.000 -4.710) 8.409 7.674 ( -6.967 0.000 4.710) 8.409 ======================= Grid point 237 (76/96) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 0.000 0.000 -0.001) 0.001 1.913 ( -0.000 0.000 0.001) 0.001 1.970 ( -0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.975 ( -0.001 0.000 -0.000) 0.001 1.975 ( 0.002 0.000 0.001) 0.003 2.280 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.933 ( -0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 -0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 -0.001) 0.001 4.423 ( 0.000 0.000 0.001) 0.001 4.480 ( -0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 -0.000) 0.000 4.749 ( 0.001 0.000 0.001) 0.002 4.983 ( -0.000 0.000 -0.001) 0.001 4.983 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 6.363 ( 0.000 0.000 0.000) 0.000 6.363 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 6.671 ( -0.000 0.000 0.000) 0.000 6.671 ( 0.000 0.000 0.000) 0.000 7.382 ( -0.000 0.000 -0.000) 0.000 7.382 ( 0.000 0.000 -0.000) 0.000 7.572 ( -0.000 0.000 0.000) 0.000 7.572 ( 0.001 0.000 0.001) 0.001 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.000 -1.290 -8.378) 8.477 1.416 ( 0.000 -1.290 8.378) 8.477 1.573 ( 0.000 4.764 -8.012) 9.322 1.573 ( 0.000 4.765 8.012) 9.322 2.201 ( 0.000 4.902 -8.944) 10.199 2.201 ( 0.000 4.902 8.944) 10.199 2.592 ( 0.000 0.459 -2.807) 2.844 2.592 ( 0.000 0.459 2.807) 2.844 2.706 ( 0.000 -3.633 -4.608) 5.868 2.706 ( 0.000 -3.633 4.608) 5.868 2.836 ( 0.000 1.923 -3.643) 4.119 2.836 ( 0.000 1.923 3.643) 4.119 3.510 ( 0.000 7.158 -1.835) 7.389 3.510 ( 0.000 7.158 1.835) 7.389 4.093 ( 0.000 11.246 -6.527) 13.003 4.093 ( 0.000 11.246 6.527) 13.003 4.479 ( 0.000 -7.451 -12.149) 14.251 4.479 ( 0.000 -7.451 12.149) 14.252 4.596 ( 0.000 5.141 -8.913) 10.290 4.596 ( 0.000 5.141 8.913) 10.290 4.859 ( 0.000 1.065 -7.275) 7.352 4.859 ( 0.000 1.065 7.275) 7.352 5.218 ( 0.000 3.840 -6.625) 7.657 5.218 ( 0.000 3.840 6.625) 7.657 5.885 ( 0.000 -3.325 -2.033) 3.897 5.885 ( 0.000 -3.325 2.034) 3.898 6.059 ( 0.000 -5.516 -6.299) 8.373 6.059 ( 0.000 -5.516 6.299) 8.373 6.529 ( 0.000 1.778 -1.540) 2.352 6.529 ( 0.000 1.778 1.540) 2.352 6.765 ( 0.000 0.786 -0.755) 1.090 6.765 ( 0.000 0.786 0.755) 1.090 6.899 ( 0.000 -2.437 -3.740) 4.464 6.899 ( 0.000 -2.437 3.740) 4.464 7.818 ( 0.000 -5.264 -4.689) 7.050 7.818 ( 0.000 -5.264 4.690) 7.050 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.17 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 5.133 2.174 -11.577) 12.849 1.475 ( 5.133 2.174 11.577) 12.849 1.614 ( 5.565 2.192 -11.433) 12.904 1.614 ( 5.565 2.192 11.433) 12.903 2.245 ( 1.902 -0.085 -3.264) 3.779 2.245 ( 1.902 -0.085 3.264) 3.779 2.544 ( -4.638 0.203 -2.887) 5.467 2.544 ( -4.638 0.203 2.887) 5.467 2.730 ( 2.593 -0.672 -9.913) 10.269 2.730 ( 2.593 -0.672 9.914) 10.269 2.837 ( 0.209 2.087 -5.107) 5.521 2.837 ( 0.209 2.087 5.107) 5.521 3.509 ( 0.072 5.245 -1.268) 5.396 3.509 ( 0.072 5.245 1.268) 5.396 4.007 ( -7.773 9.513 -4.998) 13.263 4.007 ( -7.773 9.513 4.998) 13.263 4.465 ( -0.832 -3.895 -13.977) 14.533 4.465 ( -0.832 -3.895 13.977) 14.534 4.606 ( 0.063 5.444 -9.021) 10.537 4.606 ( 0.063 5.444 9.022) 10.537 4.780 ( -4.581 1.792 -5.736) 7.557 4.780 ( -4.581 1.793 5.737) 7.557 5.222 ( -2.472 2.376 -10.548) 11.091 5.222 ( -2.472 2.376 10.548) 11.091 5.765 ( -5.319 -2.532 -1.448) 6.066 5.765 ( -5.319 -2.532 1.449) 6.066 6.157 ( 4.881 -6.855 -4.091) 9.357 6.157 ( 4.881 -6.855 4.091) 9.357 6.548 ( 1.700 1.402 -1.846) 2.874 6.548 ( 1.700 1.402 1.846) 2.874 6.752 ( -1.154 0.610 -1.034) 1.665 6.752 ( -1.154 0.610 1.034) 1.665 7.012 ( 9.457 -1.799 -4.391) 10.581 7.012 ( 9.458 -1.799 4.391) 10.581 7.765 ( -4.601 -4.253 -4.315) 7.607 7.765 ( -4.601 -4.253 4.316) 7.608 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.33 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 11.425 3.429 -10.462) 15.867 1.647 ( 11.425 3.429 10.462) 15.867 1.800 ( 10.603 -1.080 -11.400) 15.606 1.800 ( 10.603 -1.080 11.400) 15.606 2.207 ( -5.690 -1.972 -5.381) 8.076 2.207 ( -5.690 -1.972 5.381) 8.076 2.397 ( -9.155 -0.005 -3.473) 9.791 2.397 ( -9.155 -0.005 3.473) 9.791 2.782 ( 0.925 -1.121 -3.832) 4.098 2.782 ( 0.925 -1.121 3.832) 4.098 2.873 ( 3.596 2.014 -9.706) 10.545 2.873 ( 3.597 2.014 9.706) 10.545 3.525 ( 1.889 2.074 -2.391) 3.686 3.525 ( 1.889 2.074 2.391) 3.686 3.809 ( -9.941 8.433 -4.001) 13.636 3.809 ( -9.941 8.433 4.001) 13.636 4.451 ( -0.421 0.326 -13.668) 13.678 4.451 ( -0.421 0.327 13.667) 13.678 4.583 ( -1.563 3.402 -8.302) 9.107 4.583 ( -1.563 3.401 8.302) 9.107 4.752 ( 1.896 5.433 -2.398) 6.234 4.752 ( 1.896 5.433 2.399) 6.234 5.084 ( -8.920 0.776 -13.773) 16.427 5.085 ( -8.920 0.776 13.772) 16.427 5.726 ( 0.383 -1.356 -0.934) 1.691 5.726 ( 0.383 -1.356 0.934) 1.691 6.225 ( 1.862 -7.978 -1.842) 8.397 6.225 ( 1.862 -7.978 1.843) 8.397 6.594 ( 2.610 0.960 -2.112) 3.492 6.594 ( 2.610 0.960 2.112) 3.492 6.716 ( -2.289 0.613 -1.524) 2.817 6.716 ( -2.289 0.613 1.524) 2.817 7.227 ( 9.758 -1.821 -4.495) 10.897 7.227 ( 9.759 -1.821 4.496) 10.898 7.650 ( -5.846 -2.501 -3.794) 7.405 7.650 ( -5.846 -2.501 3.794) 7.405 ======================= Grid point 251 (80/96) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 0.000 -3.918 -0.000) 3.918 1.843 ( -0.000 -3.918 0.000) 3.918 1.973 ( -0.000 0.529 -0.000) 0.529 1.973 ( 0.001 0.529 0.000) 0.529 2.069 ( -0.000 6.288 0.000) 6.288 2.069 ( 0.001 6.288 0.000) 6.288 2.249 ( 0.000 -3.210 -0.000) 3.210 2.249 ( 0.000 -3.210 -0.000) 3.210 2.786 ( 0.000 -0.701 0.000) 0.701 2.786 ( 0.000 -0.701 0.000) 0.701 2.922 ( -0.000 -1.853 0.000) 1.853 2.922 ( 0.000 -1.853 0.000) 1.853 3.585 ( 0.000 -0.810 0.000) 0.810 3.585 ( 0.000 -0.810 0.000) 0.810 3.656 ( -0.000 11.149 -0.000) 11.149 3.656 ( 0.000 11.149 -0.000) 11.149 4.448 ( 0.000 1.867 -0.001) 1.867 4.448 ( 0.000 1.867 0.001) 1.867 4.565 ( 0.000 1.812 -0.000) 1.812 4.565 ( 0.000 1.812 0.001) 1.812 4.808 ( 0.000 10.233 -0.000) 10.233 4.808 ( 0.001 10.233 0.001) 10.233 4.949 ( -0.000 -2.163 -0.001) 2.163 4.949 ( -0.000 -2.163 0.000) 2.163 5.735 ( 0.000 -1.065 0.000) 1.065 5.735 ( 0.000 -1.065 0.000) 1.065 6.243 ( 0.000 -8.150 0.000) 8.150 6.243 ( 0.000 -8.150 0.000) 8.150 6.643 ( -0.000 1.563 -0.000) 1.563 6.643 ( 0.000 1.563 0.000) 1.563 6.669 ( -0.000 -0.100 0.000) 0.100 6.669 ( 0.000 -0.100 0.000) 0.100 7.356 ( -0.000 -2.525 -0.000) 2.525 7.356 ( 0.000 -2.525 -0.000) 2.525 7.565 ( -0.000 -1.302 0.000) 1.302 7.565 ( 0.001 -1.302 0.001) 1.302 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 0.000 5.847 -15.387) 16.461 1.457 ( 0.000 5.847 15.388) 16.461 1.701 ( 0.000 7.604 -9.942) 12.517 1.701 ( 0.000 7.604 9.942) 12.517 2.237 ( 0.000 -1.336 -1.670) 2.138 2.237 ( 0.000 -1.336 1.670) 2.138 2.604 ( 0.000 -2.602 -7.617) 8.050 2.604 ( 0.000 -2.602 7.617) 8.050 2.679 ( 0.000 4.362 -0.349) 4.376 2.679 ( 0.000 4.362 0.349) 4.376 2.903 ( 0.000 3.393 -5.867) 6.778 2.903 ( 0.000 3.393 5.868) 6.778 3.667 ( 0.000 8.057 -0.141) 8.058 3.667 ( 0.000 8.057 0.142) 8.058 4.164 ( 0.000 -5.229 -5.873) 7.863 4.164 ( 0.000 -5.229 5.873) 7.863 4.490 ( 0.000 9.671 -6.904) 11.883 4.490 ( 0.000 9.671 6.905) 11.883 4.631 ( 0.000 -0.782 -16.096) 16.115 4.631 ( 0.000 -0.782 16.096) 16.115 4.912 ( 0.000 2.087 -0.382) 2.122 4.912 ( 0.000 2.087 0.382) 2.122 5.381 ( 0.000 11.223 -5.387) 12.449 5.381 ( 0.000 11.223 5.387) 12.449 5.829 ( 0.000 -1.619 -3.859) 4.185 5.829 ( 0.000 -1.619 3.859) 4.185 5.944 ( 0.000 -4.615 -5.418) 7.117 5.944 ( 0.000 -4.615 5.418) 7.117 6.563 ( 0.000 1.688 -4.880) 5.163 6.563 ( 0.000 1.688 4.880) 5.163 6.763 ( 0.000 -0.892 -1.070) 1.393 6.763 ( 0.000 -0.892 1.070) 1.393 6.840 ( 0.000 -3.258 -4.721) 5.736 6.840 ( 0.000 -3.259 4.721) 5.736 7.704 ( 0.000 -5.896 -3.666) 6.943 7.704 ( 0.000 -5.896 3.666) 6.943 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 8.821 5.642 -13.835) 17.351 1.555 ( 8.821 5.642 13.835) 17.351 1.702 ( 0.731 6.761 -8.932) 11.226 1.702 ( 0.731 6.761 8.931) 11.225 2.211 ( -2.397 -2.704 -3.169) 4.806 2.211 ( -2.397 -2.704 3.169) 4.806 2.549 ( -4.044 -0.132 -3.952) 5.656 2.549 ( -4.043 -0.132 3.953) 5.656 2.729 ( 2.615 1.112 -4.057) 4.953 2.729 ( 2.615 1.112 4.057) 4.953 2.900 ( -0.211 2.833 -7.569) 8.085 2.900 ( -0.211 2.833 7.570) 8.085 3.640 ( -2.457 7.020 -1.286) 7.548 3.640 ( -2.457 7.020 1.286) 7.548 4.095 ( -5.327 -1.671 -5.856) 8.091 4.095 ( -5.326 -1.671 5.856) 8.091 4.480 ( -1.168 5.620 -9.032) 10.701 4.480 ( -1.168 5.620 9.032) 10.702 4.653 ( 0.521 1.676 -12.136) 12.262 4.653 ( 0.521 1.676 12.136) 12.262 4.855 ( -3.013 2.251 -1.095) 3.917 4.855 ( -3.013 2.251 1.095) 3.917 5.355 ( -3.733 10.420 -8.110) 13.722 5.355 ( -3.733 10.420 8.110) 13.722 5.730 ( -3.564 -0.290 -1.648) 3.937 5.730 ( -3.564 -0.290 1.648) 3.937 6.037 ( 4.295 -4.203 -2.712) 6.593 6.037 ( 4.295 -4.203 2.712) 6.593 6.570 ( 0.849 0.990 -4.670) 4.848 6.570 ( 0.849 0.990 4.670) 4.848 6.747 ( -1.099 -0.912 -1.441) 2.029 6.747 ( -1.099 -0.912 1.441) 2.029 6.960 ( 9.462 -3.359 -5.257) 11.334 6.960 ( 9.463 -3.359 5.257) 11.334 7.663 ( -3.709 -5.808 -3.623) 7.785 7.663 ( -3.709 -5.808 3.623) 7.786 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 3.552 2.049 -0.536) 4.136 1.729 ( 3.552 2.050 0.536) 4.136 1.813 ( 12.859 5.346 -7.254) 15.703 1.813 ( 12.859 5.347 7.254) 15.703 2.149 ( -2.867 -2.924 -4.751) 6.272 2.149 ( -2.867 -2.924 4.751) 6.272 2.425 ( -8.595 2.785 -0.973) 9.087 2.425 ( -8.595 2.785 0.974) 9.087 2.763 ( 1.163 -1.242 -4.153) 4.488 2.763 ( 1.163 -1.242 4.153) 4.488 2.883 ( -1.859 -0.786 -5.968) 6.300 2.883 ( -1.859 -0.786 5.968) 6.300 3.589 ( -1.525 3.327 -2.444) 4.401 3.589 ( -1.525 3.327 2.444) 4.401 3.984 ( -4.734 7.180 -4.102) 9.528 3.984 ( -4.734 7.180 4.102) 9.528 4.454 ( -0.519 0.179 -11.780) 11.792 4.454 ( -0.519 0.178 11.780) 11.793 4.594 ( -4.910 -0.020 -7.219) 8.731 4.594 ( -4.910 -0.020 7.220) 8.731 4.879 ( 4.466 4.514 -2.628) 6.872 4.879 ( 4.466 4.514 2.628) 6.872 5.228 ( -7.047 12.886 -9.127) 17.292 5.228 ( -7.047 12.886 9.127) 17.292 5.715 ( 0.820 0.759 -1.009) 1.505 5.715 ( 0.820 0.759 1.009) 1.505 6.097 ( 1.624 -4.042 -1.225) 4.525 6.097 ( 1.624 -4.042 1.225) 4.525 6.602 ( 2.204 0.163 -4.158) 4.709 6.602 ( 2.204 0.163 4.158) 4.709 6.715 ( -2.088 -0.547 -2.097) 3.009 6.715 ( -2.088 -0.547 2.097) 3.009 7.166 ( 8.965 -4.210 -5.141) 11.159 7.166 ( 8.965 -4.210 5.141) 11.159 7.568 ( -4.840 -5.569 -3.307) 8.086 7.568 ( -4.840 -5.569 3.307) 8.086 ======================= Grid point 265 (84/96) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -0.000 -2.469 0.000) 2.469 1.772 ( 0.000 -2.469 0.000) 2.469 2.012 ( -0.000 2.954 -0.000) 2.954 2.012 ( 0.001 2.954 0.000) 2.954 2.175 ( 0.000 -2.637 0.000) 2.637 2.175 ( -0.000 -2.637 0.001) 2.637 2.213 ( 0.001 7.988 -0.001) 7.988 2.213 ( -0.000 7.988 0.000) 7.988 2.787 ( 0.000 0.501 0.000) 0.501 2.787 ( 0.000 0.501 0.000) 0.501 2.843 ( -0.000 -5.457 -0.000) 5.457 2.843 ( 0.000 -5.457 -0.000) 5.457 3.580 ( 0.000 0.129 0.000) 0.129 3.580 ( 0.000 0.129 0.000) 0.129 3.926 ( 0.000 12.912 -0.000) 12.912 3.926 ( -0.000 12.912 -0.000) 12.912 4.466 ( 0.000 -0.618 -0.002) 0.618 4.466 ( 0.000 -0.618 0.001) 0.618 4.519 ( 0.000 -3.508 -0.001) 3.508 4.519 ( 0.001 -3.508 0.002) 3.508 4.956 ( 0.000 3.997 -0.000) 3.997 4.956 ( 0.000 3.997 0.000) 3.997 5.127 ( 0.000 16.979 0.000) 16.979 5.127 ( 0.000 16.979 0.000) 16.979 5.727 ( 0.000 0.733 0.000) 0.733 5.727 ( 0.000 0.733 0.000) 0.733 6.112 ( 0.000 -3.995 0.000) 3.995 6.112 ( 0.000 -3.995 0.000) 3.995 6.649 ( -0.000 -0.505 -0.000) 0.505 6.649 ( 0.000 -0.505 -0.000) 0.505 6.669 ( -0.000 0.031 0.000) 0.031 6.669 ( 0.000 0.031 0.000) 0.031 7.280 ( -0.000 -4.889 -0.000) 4.889 7.280 ( 0.000 -4.889 0.000) 4.889 7.499 ( 0.000 -5.228 0.000) 5.228 7.499 ( 0.000 -5.228 0.000) 5.228 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 0.000 11.818 -10.516) 15.819 1.648 ( 0.000 11.818 10.516) 15.819 1.853 ( 0.000 6.273 -4.147) 7.520 1.853 ( 0.000 6.273 4.148) 7.520 2.201 ( 0.000 -0.909 -5.366) 5.442 2.201 ( 0.000 -0.909 5.366) 5.442 2.540 ( 0.000 -2.854 -10.086) 10.482 2.540 ( 0.000 -2.854 10.086) 10.482 2.799 ( 0.000 5.997 -2.648) 6.555 2.799 ( 0.000 5.997 2.648) 6.555 2.946 ( 0.000 0.974 -3.035) 3.187 2.946 ( 0.000 0.975 3.035) 3.188 3.790 ( 0.000 1.804 -2.395) 2.998 3.790 ( 0.000 1.804 2.395) 2.998 4.068 ( 0.000 -1.706 -5.345) 5.611 4.068 ( 0.000 -1.706 5.346) 5.611 4.598 ( 0.000 0.544 -11.578) 11.591 4.598 ( 0.000 0.544 11.578) 11.591 4.745 ( 0.000 11.055 -9.382) 14.499 4.745 ( 0.000 11.055 9.382) 14.500 4.924 ( 0.000 0.600 -2.669) 2.736 4.924 ( 0.000 0.600 2.669) 2.736 5.565 ( 0.000 4.701 -1.163) 4.843 5.565 ( 0.000 4.701 1.163) 4.843 5.779 ( 0.000 -4.145 -4.776) 6.324 5.779 ( 0.000 -4.145 4.776) 6.324 5.959 ( 0.000 6.605 -4.750) 8.136 5.959 ( 0.000 6.605 4.750) 8.136 6.604 ( 0.000 2.639 -4.933) 5.594 6.604 ( 0.000 2.639 4.933) 5.594 6.738 ( 0.000 -2.216 -1.015) 2.438 6.738 ( 0.000 -2.216 1.015) 2.438 6.774 ( 0.000 -1.836 -3.477) 3.932 6.774 ( 0.000 -1.836 3.478) 3.932 7.563 ( 0.000 -8.274 -5.403) 9.883 7.563 ( 0.000 -8.275 5.404) 9.883 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.17 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 4.719 8.715 -9.831) 13.959 1.708 ( 4.718 8.715 9.831) 13.959 1.857 ( 1.078 6.909 -1.708) 7.199 1.857 ( 1.078 6.909 1.708) 7.199 2.175 ( -2.141 0.321 -7.244) 7.560 2.175 ( -2.141 0.321 7.244) 7.560 2.527 ( -0.988 -1.679 -7.386) 7.639 2.527 ( -0.988 -1.679 7.386) 7.639 2.781 ( -1.933 3.487 -3.493) 5.300 2.781 ( -1.933 3.487 3.493) 5.301 2.931 ( -1.773 0.355 -4.336) 4.698 2.931 ( -1.773 0.355 4.336) 4.698 3.743 ( -4.540 1.747 -4.730) 6.785 3.743 ( -4.540 1.747 4.730) 6.785 4.047 ( -0.665 -1.106 -6.175) 6.309 4.047 ( -0.665 -1.106 6.175) 6.309 4.553 ( -3.798 1.331 -8.175) 9.112 4.553 ( -3.798 1.331 8.175) 9.112 4.743 ( -4.588 2.757 -1.446) 5.544 4.743 ( -4.588 2.757 1.446) 5.545 4.902 ( 2.313 7.058 -7.150) 10.310 4.902 ( 2.313 7.058 7.150) 10.310 5.536 ( -2.389 5.009 -2.530) 6.099 5.536 ( -2.389 5.009 2.530) 6.099 5.760 ( -0.343 1.945 -2.551) 3.226 5.760 ( -0.343 1.945 2.551) 3.226 6.018 ( 3.502 3.271 -3.708) 6.059 6.018 ( 3.502 3.271 3.708) 6.060 6.596 ( -0.191 1.813 -4.190) 4.570 6.596 ( -0.191 1.813 4.191) 4.570 6.726 ( -0.685 -1.074 -1.531) 1.992 6.726 ( -0.685 -1.074 1.531) 1.992 6.880 ( 8.274 -3.782 -4.422) 10.115 6.880 ( 8.274 -3.782 4.422) 10.116 7.520 ( -3.818 -8.350 -4.978) 10.445 7.520 ( -3.818 -8.351 4.979) 10.445 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.33 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 0.266 2.731 -3.708) 4.613 1.764 ( 0.266 2.731 3.708) 4.613 1.959 ( 7.725 5.221 -8.671) 12.732 1.959 ( 7.725 5.221 8.671) 12.732 2.138 ( -0.012 3.851 -8.743) 9.553 2.138 ( -0.012 3.851 8.743) 9.553 2.488 ( -3.803 2.609 -2.588) 5.288 2.488 ( -3.803 2.609 2.588) 5.288 2.729 ( -2.030 -1.532 -2.979) 3.917 2.729 ( -2.030 -1.532 2.979) 3.917 2.862 ( -4.505 -1.110 -2.668) 5.352 2.862 ( -4.505 -1.110 2.668) 5.352 3.636 ( -4.365 1.542 -3.347) 5.712 3.636 ( -4.365 1.542 3.347) 5.712 4.066 ( 1.962 0.583 -6.560) 6.872 4.066 ( 1.962 0.583 6.559) 6.872 4.469 ( -3.440 1.032 -2.899) 4.615 4.469 ( -3.440 1.032 2.900) 4.616 4.574 ( -8.386 -2.171 -5.328) 10.170 4.574 ( -8.386 -2.170 5.328) 10.170 5.023 ( 6.747 10.346 -6.881) 14.139 5.023 ( 6.747 10.346 6.881) 14.139 5.471 ( -3.681 8.569 -3.112) 9.832 5.471 ( -3.681 8.569 3.112) 9.832 5.772 ( 1.036 4.714 -1.102) 4.950 5.772 ( 1.036 4.714 1.102) 4.950 6.070 ( 1.486 1.586 -2.361) 3.210 6.070 ( 1.486 1.586 2.361) 3.210 6.608 ( 1.374 0.556 -3.662) 3.950 6.608 ( 1.374 0.556 3.662) 3.950 6.703 ( -1.690 -0.602 -2.300) 2.918 6.703 ( -1.690 -0.602 2.301) 2.918 7.062 ( 7.939 -5.577 -4.753) 10.804 7.062 ( 7.939 -5.577 4.753) 10.804 7.424 ( -4.779 -8.363 -3.635) 10.295 7.424 ( -4.779 -8.363 3.635) 10.295 ======================= Grid point 279 (88/96) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 0.000 1.571 -0.000) 1.571 1.761 ( 0.000 1.571 0.000) 1.571 2.035 ( 0.000 -1.132 -0.000) 1.132 2.035 ( 0.000 -1.132 0.000) 1.132 2.215 ( -0.000 6.721 0.000) 6.721 2.215 ( 0.000 6.721 0.000) 6.721 2.381 ( 0.000 7.585 -0.000) 7.585 2.381 ( -0.000 7.585 0.000) 7.585 2.724 ( 0.000 -5.625 -0.000) 5.625 2.724 ( -0.000 -5.625 0.000) 5.625 2.792 ( 0.000 -0.311 -0.000) 0.311 2.792 ( 0.000 -0.311 0.000) 0.311 3.589 ( 0.000 1.240 0.000) 1.240 3.589 ( 0.000 1.240 0.000) 1.240 4.095 ( 0.000 2.163 -0.000) 2.163 4.095 ( 0.000 2.163 0.000) 2.163 4.441 ( 0.000 -0.855 -0.001) 0.855 4.441 ( 0.001 -0.855 0.001) 0.855 4.463 ( 0.000 -1.862 -0.000) 1.862 4.463 ( -0.000 -1.862 0.001) 1.862 5.112 ( -0.000 10.238 0.000) 10.238 5.112 ( 0.000 10.238 0.000) 10.238 5.417 ( -0.000 10.456 0.000) 10.456 5.417 ( 0.000 10.456 0.000) 10.456 5.785 ( 0.000 5.374 0.000) 5.374 5.785 ( 0.000 5.374 0.000) 5.374 6.085 ( 0.000 1.048 0.000) 1.048 6.085 ( 0.000 1.048 0.000) 1.048 6.640 ( 0.000 -0.214 -0.000) 0.214 6.640 ( -0.000 -0.214 -0.000) 0.214 6.667 ( -0.000 -0.306 0.000) 0.306 6.667 ( 0.000 -0.306 0.000) 0.306 7.162 ( 0.000 -6.284 0.000) 6.284 7.162 ( 0.000 -6.284 0.000) 6.284 7.358 ( 0.000 -8.239 0.000) 8.239 7.358 ( 0.000 -8.239 0.000) 8.239 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 0.000 7.284 -1.640) 7.467 1.864 ( 0.000 7.284 1.640) 7.466 1.931 ( 0.000 1.831 -2.407) 3.024 1.931 ( 0.000 1.831 2.408) 3.025 2.222 ( 0.000 2.073 -3.811) 4.338 2.222 ( 0.000 2.073 3.811) 4.338 2.524 ( 0.000 2.387 -9.349) 9.649 2.524 ( 0.000 2.387 9.349) 9.649 2.875 ( 0.000 0.236 -0.804) 0.838 2.875 ( 0.000 0.236 0.804) 0.838 2.969 ( 0.000 1.965 -0.200) 1.975 2.969 ( 0.000 1.965 0.200) 1.975 3.734 ( 0.000 -4.882 -7.316) 8.795 3.734 ( 0.000 -4.881 7.317) 8.795 4.094 ( 0.000 2.303 -2.301) 3.255 4.094 ( 0.000 2.303 2.301) 3.255 4.639 ( 0.000 3.418 -5.433) 6.419 4.639 ( 0.000 3.418 5.434) 6.419 4.815 ( 0.000 -2.493 -1.750) 3.046 4.815 ( 0.000 -2.493 1.750) 3.046 5.087 ( 0.000 13.143 -11.129) 17.222 5.087 ( 0.000 13.143 11.129) 17.222 5.562 ( 0.000 -4.982 -0.564) 5.014 5.562 ( 0.000 -4.982 0.564) 5.014 5.713 ( 0.000 -1.150 -1.455) 1.854 5.713 ( 0.000 -1.150 1.455) 1.854 6.080 ( 0.000 2.854 -0.301) 2.870 6.080 ( 0.000 2.854 0.301) 2.870 6.666 ( 0.000 1.742 -3.696) 4.086 6.666 ( 0.000 1.742 3.696) 4.086 6.689 ( 0.000 -1.106 -2.519) 2.751 6.689 ( 0.000 -1.106 2.519) 2.751 6.819 ( 0.000 7.387 -0.586) 7.410 6.819 ( 0.000 7.387 0.586) 7.410 7.357 ( 0.000 -11.846 -6.691) 13.605 7.357 ( 0.000 -11.846 6.692) 13.605 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( -0.918 4.743 -3.091) 5.735 1.857 ( -0.918 4.743 3.091) 5.735 1.947 ( 1.726 2.136 -4.487) 5.261 1.947 ( 1.726 2.136 4.487) 5.261 2.237 ( 1.414 4.118 -4.871) 6.533 2.237 ( 1.414 4.118 4.871) 6.533 2.523 ( 0.028 2.493 -7.378) 7.788 2.523 ( 0.028 2.493 7.378) 7.788 2.836 ( -3.922 1.153 -0.801) 4.166 2.836 ( -3.922 1.153 0.801) 4.166 2.923 ( -4.037 -0.979 -2.867) 5.048 2.923 ( -4.038 -0.979 2.867) 5.048 3.723 ( -1.119 -2.166 -6.894) 7.312 3.723 ( -1.120 -2.166 6.894) 7.312 4.051 ( -2.981 0.623 -3.826) 4.891 4.051 ( -2.981 0.623 3.827) 4.891 4.584 ( -4.438 1.979 -6.646) 8.233 4.584 ( -4.438 1.979 6.646) 8.233 4.712 ( -8.725 -3.197 -3.520) 9.936 4.712 ( -8.725 -3.197 3.520) 9.936 5.149 ( 5.035 13.838 -10.770) 18.243 5.149 ( 5.035 13.838 10.770) 18.244 5.556 ( 0.014 -3.000 -1.577) 3.389 5.556 ( 0.014 -3.000 1.577) 3.389 5.768 ( 4.463 -0.142 -1.546) 4.725 5.768 ( 4.463 -0.142 1.546) 4.725 6.118 ( 2.451 3.668 -3.297) 5.508 6.118 ( 2.451 3.668 3.297) 5.508 6.649 ( -1.209 2.702 -4.184) 5.125 6.649 ( -1.209 2.702 4.184) 5.125 6.700 ( 0.293 -1.133 -4.718) 4.861 6.700 ( 0.293 -1.133 4.718) 4.861 6.861 ( 4.210 3.461 -1.453) 5.640 6.861 ( 4.210 3.460 1.454) 5.640 7.318 ( -3.456 -11.329 -5.788) 13.183 7.318 ( -3.456 -11.329 5.788) 13.183 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( -0.780 3.772 -2.678) 4.692 1.835 ( -0.780 3.772 2.678) 4.692 1.987 ( 1.368 -0.890 -3.673) 4.020 1.987 ( 1.368 -0.890 3.674) 4.020 2.290 ( 4.161 7.558 -3.456) 9.294 2.290 ( 4.160 7.558 3.456) 9.294 2.530 ( 0.178 2.598 -3.527) 4.384 2.530 ( 0.178 2.598 3.527) 4.384 2.714 ( -6.856 -0.224 -4.743) 8.339 2.714 ( -6.856 -0.224 4.743) 8.339 2.826 ( -4.677 -2.957 -1.168) 5.655 2.826 ( -4.677 -2.957 1.169) 5.655 3.686 ( -2.061 3.970 -3.505) 5.682 3.686 ( -2.061 3.970 3.505) 5.683 4.017 ( -0.017 -4.754 -5.183) 7.033 4.017 ( -0.016 -4.754 5.183) 7.034 4.486 ( -4.367 0.526 -4.655) 6.404 4.486 ( -4.367 0.526 4.655) 6.405 4.524 ( -7.493 -2.164 -4.980) 9.253 4.524 ( -7.493 -2.163 4.980) 9.253 5.262 ( 5.077 11.708 -6.911) 14.513 5.262 ( 5.077 11.708 6.911) 14.513 5.552 ( -0.788 -0.474 -1.280) 1.576 5.552 ( -0.788 -0.474 1.280) 1.577 5.875 ( 5.172 4.803 -1.069) 7.139 5.875 ( 5.172 4.804 1.069) 7.139 6.143 ( -0.235 4.024 -4.625) 6.135 6.143 ( -0.235 4.024 4.625) 6.136 6.630 ( -0.308 1.526 -1.254) 2.000 6.630 ( -0.308 1.526 1.255) 2.000 6.687 ( -1.506 -0.943 -4.330) 4.681 6.687 ( -1.506 -0.943 4.330) 4.681 6.974 ( 5.651 -1.775 -2.866) 6.580 6.974 ( 5.651 -1.775 2.867) 6.581 7.235 ( -3.918 -9.759 -3.455) 11.069 7.235 ( -3.918 -9.759 3.455) 11.069 ======================= Grid point 293 (92/96) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 0.000 4.508 -0.000) 4.508 1.828 ( 0.000 4.508 0.000) 4.508 1.997 ( 0.000 -2.582 0.000) 2.582 1.997 ( 0.000 -2.582 0.000) 2.582 2.384 ( 0.000 8.315 0.000) 8.315 2.384 ( 0.000 8.315 0.000) 8.315 2.489 ( 0.000 2.643 -0.000) 2.643 2.489 ( -0.000 2.643 0.000) 2.643 2.640 ( -0.000 -1.787 0.000) 1.787 2.640 ( 0.000 -1.787 0.000) 1.787 2.764 ( 0.000 -2.833 0.000) 2.833 2.764 ( 0.000 -2.834 0.000) 2.834 3.661 ( 0.000 6.284 0.000) 6.284 3.661 ( 0.000 6.284 0.000) 6.284 4.025 ( 0.000 -7.600 0.000) 7.600 4.025 ( 0.000 -7.600 0.000) 7.600 4.437 ( -0.001 -0.077 -0.000) 0.077 4.437 ( 0.011 -0.077 0.005) 0.078 4.437 ( -0.009 -0.736 -0.005) 0.736 4.437 ( -0.000 -0.736 0.000) 0.736 5.325 ( 0.000 9.715 0.000) 9.715 5.325 ( 0.000 9.715 0.000) 9.715 5.536 ( 0.000 1.212 0.000) 1.212 5.536 ( 0.000 1.212 0.000) 1.212 5.942 ( 0.000 9.230 -0.000) 9.230 5.942 ( 0.000 9.230 0.000) 9.230 6.130 ( 0.000 2.102 0.000) 2.102 6.130 ( 0.000 2.102 0.000) 2.102 6.639 ( 0.000 -0.032 -0.000) 0.032 6.639 ( 0.000 -0.032 0.000) 0.032 6.655 ( 0.000 -0.804 0.000) 0.804 6.655 ( -0.000 -0.804 0.001) 0.804 7.049 ( -0.000 -3.794 0.000) 3.794 7.049 ( 0.000 -3.794 0.000) 3.794 7.182 ( 0.000 -8.437 0.000) 8.437 7.182 ( 0.000 -8.437 0.000) 8.437 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 0.000 0.000 -0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 -0.000 0.000) 0.000 1.958 ( 0.000 -0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 -0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 -0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.001 4.765 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 5.297 ( 0.000 -0.000 0.000) 0.000 5.297 ( 0.000 -0.000 0.000) 0.000 5.436 ( 0.000 0.000 -0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 6.095 ( 0.000 0.000 0.000) 0.000 6.095 ( 0.000 0.000 0.000) 0.000 6.675 ( 0.000 -0.000 0.000) 0.000 6.675 ( 0.000 0.000 0.001) 0.001 6.682 ( 0.000 -0.000 -0.001) 0.001 6.682 ( 0.000 0.000 -0.000) 0.000 7.008 ( 0.000 0.000 -0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 7.138 ( 0.000 -0.000 0.000) 0.000 7.138 ( 0.000 0.001 0.001) 0.001 ======================= Grid point 305 (94/96) ======================= q-point: ( 0.17 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( -1.388 0.000 -0.000) 1.388 1.902 ( -1.388 0.000 0.000) 1.388 1.964 ( 0.421 0.000 0.000) 0.421 1.964 ( 0.421 -0.000 0.000) 0.421 2.280 ( 3.170 0.000 0.000) 3.170 2.280 ( 3.170 0.000 0.000) 3.170 2.587 ( 0.014 -0.000 0.000) 0.014 2.587 ( 0.014 0.000 0.000) 0.014 2.830 ( -2.090 0.000 0.000) 2.090 2.830 ( -2.090 0.000 0.000) 2.090 2.909 ( -7.877 -0.000 -0.000) 7.877 2.909 ( -7.877 0.000 0.000) 7.877 3.697 ( 2.265 -0.000 0.000) 2.265 3.697 ( 2.265 0.000 0.000) 2.265 4.058 ( -5.344 0.000 0.000) 5.344 4.058 ( -5.344 0.000 0.000) 5.344 4.619 ( -5.858 0.000 0.000) 5.858 4.619 ( -5.857 0.000 0.000) 5.857 4.663 ( -8.414 0.000 0.000) 8.414 4.663 ( -8.414 -0.000 0.000) 8.414 5.384 ( 5.829 -0.000 0.000) 5.829 5.384 ( 5.829 -0.000 0.000) 5.829 5.436 ( 0.391 0.000 -0.000) 0.391 5.436 ( 0.391 0.000 0.000) 0.391 5.771 ( 5.932 0.000 0.000) 5.932 5.771 ( 5.932 0.000 0.000) 5.932 6.145 ( 3.439 0.000 0.000) 3.439 6.145 ( 3.439 0.000 0.000) 3.439 6.669 ( -0.547 -0.000 -0.000) 0.547 6.669 ( -0.547 -0.000 0.000) 0.547 6.694 ( 0.534 0.000 -0.000) 0.534 6.694 ( 0.534 0.000 0.000) 0.534 6.989 ( -1.058 -0.000 0.000) 1.058 6.989 ( -1.058 0.000 0.001) 1.058 7.119 ( -1.637 -0.000 0.000) 1.637 7.119 ( -1.637 0.001 0.001) 1.637 ======================= Grid point 309 (95/96) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 0.546 0.000 -0.000) 0.546 1.889 ( 0.546 0.000 0.000) 0.546 1.963 ( -0.869 -0.000 0.000) 0.869 1.963 ( -0.869 -0.000 0.000) 0.869 2.366 ( 5.067 0.000 0.000) 5.067 2.366 ( 5.067 0.000 0.000) 5.067 2.592 ( 0.143 -0.000 0.000) 0.143 2.592 ( 0.143 0.000 0.000) 0.143 2.714 ( -8.966 0.000 -0.000) 8.966 2.714 ( -8.966 0.000 -0.000) 8.966 2.764 ( -4.086 -0.000 0.000) 4.086 2.764 ( -4.086 0.000 0.000) 4.086 3.759 ( 3.435 -0.000 0.000) 3.435 3.759 ( 3.435 0.000 0.000) 3.435 3.935 ( -5.658 -0.000 0.000) 5.658 3.935 ( -5.658 0.000 0.000) 5.658 4.490 ( -6.395 0.000 -0.001) 6.395 4.490 ( -6.395 -0.000 0.000) 6.395 4.501 ( -4.993 -0.000 -0.000) 4.993 4.501 ( -4.993 0.000 0.002) 4.993 5.458 ( 1.541 -0.001 0.001) 1.541 5.458 ( 1.541 0.001 0.001) 1.541 5.472 ( 2.274 -0.001 -0.001) 2.274 5.472 ( 2.274 0.001 -0.000) 2.274 5.937 ( 8.919 -0.000 0.000) 8.919 5.937 ( 8.919 0.000 0.000) 8.919 6.183 ( -0.582 -0.000 0.000) 0.582 6.183 ( -0.582 0.000 0.000) 0.582 6.652 ( -0.980 0.000 0.000) 0.980 6.652 ( -0.980 -0.000 0.000) 0.980 6.674 ( -2.256 0.000 -0.000) 2.256 6.674 ( -2.256 0.000 0.000) 2.256 6.999 ( 2.057 -0.000 0.000) 2.057 6.999 ( 2.057 0.001 0.001) 2.057 7.082 ( -1.662 -0.000 0.000) 1.662 7.082 ( -1.662 0.001 0.000) 1.662 ======================= Grid point 313 (96/96) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -0.613 -4.293 0.000) 4.337 1.925 ( -0.613 -4.293 0.000) 4.337 1.925 ( 0.613 4.293 0.000) 4.337 1.925 ( 0.613 4.293 0.000) 4.337 2.495 ( -6.318 -1.023 0.000) 6.400 2.495 ( -6.318 -1.023 0.000) 6.400 2.495 ( 6.318 1.023 0.000) 6.400 2.495 ( 6.318 1.023 0.000) 6.400 2.677 ( -1.228 -4.429 0.000) 4.596 2.677 ( -1.228 -4.429 0.000) 4.596 2.677 ( 1.228 4.429 0.000) 4.596 2.677 ( 1.228 4.430 0.000) 4.597 3.835 ( -0.770 -9.732 0.000) 9.763 3.835 ( -0.770 -9.732 0.000) 9.763 3.835 ( 0.770 9.732 0.000) 9.763 3.835 ( 0.771 9.733 0.000) 9.763 4.432 ( -0.762 -0.073 0.000) 0.765 4.432 ( -0.761 -0.073 0.000) 0.765 4.432 ( 0.762 0.074 0.000) 0.765 4.432 ( 0.762 0.074 0.000) 0.765 5.485 ( -0.040 -5.578 0.000) 5.578 5.485 ( -0.040 -5.578 0.000) 5.578 5.485 ( 0.040 5.578 0.000) 5.579 5.485 ( 0.040 5.578 0.000) 5.579 6.106 ( -3.450 -4.458 0.000) 5.637 6.106 ( -3.450 -4.458 0.000) 5.637 6.106 ( 3.450 4.458 0.000) 5.637 6.106 ( 3.451 4.458 0.000) 5.638 6.641 ( -0.127 -0.375 0.000) 0.396 6.641 ( -0.127 -0.375 0.000) 0.396 6.641 ( 0.127 0.375 0.000) 0.396 6.641 ( 0.127 0.375 0.000) 0.396 7.046 ( -0.499 -3.730 0.000) 3.763 7.046 ( -0.499 -3.730 0.000) 3.763 7.046 ( 0.499 3.730 0.000) 3.763 7.046 ( 0.499 3.730 0.000) 3.763 =================== 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 3/12960 10.0 484.480 439.561 617.157 0.000 0.000 0.000 3/12960 20.0 84.383 93.820 110.169 0.000 0.000 0.000 3/12960 30.0 35.807 40.866 45.133 0.000 0.000 0.000 3/12960 40.0 20.797 23.877 25.317 0.000 0.000 0.000 3/12960 50.0 14.203 16.353 16.788 0.000 0.000 0.000 3/12960 60.0 10.675 12.332 12.349 0.000 0.000 0.000 3/12960 70.0 8.535 9.899 9.730 0.000 0.000 0.000 3/12960 80.0 7.118 8.290 8.035 0.000 0.000 0.000 3/12960 90.0 6.116 7.152 6.860 0.000 0.000 0.000 3/12960 100.0 5.372 6.305 5.998 0.000 0.000 0.000 3/12960 110.0 4.797 5.648 5.340 0.000 0.000 0.000 3/12960 120.0 4.339 5.123 4.819 0.000 0.000 0.000 3/12960 130.0 3.964 4.693 4.397 0.000 0.000 0.000 3/12960 140.0 3.652 4.333 4.046 0.000 0.000 0.000 3/12960 150.0 3.388 4.027 3.750 0.000 0.000 0.000 3/12960 160.0 3.161 3.763 3.496 0.000 0.000 0.000 3/12960 170.0 2.963 3.532 3.276 0.000 0.000 0.000 3/12960 180.0 2.790 3.330 3.083 0.000 0.000 0.000 3/12960 190.0 2.636 3.149 2.912 0.000 0.000 0.000 3/12960 200.0 2.499 2.988 2.760 0.000 0.000 0.000 3/12960 210.0 2.376 2.843 2.623 0.000 0.000 0.000 3/12960 220.0 2.264 2.712 2.500 0.000 0.000 0.000 3/12960 230.0 2.163 2.593 2.387 0.000 0.000 0.000 3/12960 240.0 2.071 2.483 2.285 0.000 0.000 0.000 3/12960 250.0 1.986 2.383 2.192 0.000 0.000 0.000 3/12960 260.0 1.908 2.291 2.105 0.000 0.000 0.000 3/12960 270.0 1.836 2.205 2.026 0.000 0.000 0.000 3/12960 280.0 1.770 2.126 1.952 0.000 0.000 0.000 3/12960 290.0 1.708 2.053 1.884 0.000 0.000 0.000 3/12960 300.0 1.650 1.984 1.820 0.000 0.000 0.000 3/12960 310.0 1.596 1.920 1.761 0.000 0.000 0.000 3/12960 320.0 1.546 1.860 1.705 0.000 0.000 0.000 3/12960 330.0 1.499 1.803 1.653 0.000 0.000 0.000 3/12960 340.0 1.454 1.750 1.604 0.000 0.000 0.000 3/12960 350.0 1.412 1.700 1.558 0.000 0.000 0.000 3/12960 360.0 1.373 1.653 1.514 0.000 0.000 0.000 3/12960 370.0 1.335 1.608 1.473 0.000 0.000 0.000 3/12960 380.0 1.300 1.566 1.434 0.000 0.000 0.000 3/12960 390.0 1.267 1.526 1.397 0.000 0.000 0.000 3/12960 400.0 1.235 1.488 1.362 0.000 0.000 0.000 3/12960 410.0 1.205 1.452 1.328 0.000 0.000 0.000 3/12960 420.0 1.176 1.417 1.296 0.000 0.000 0.000 3/12960 430.0 1.148 1.384 1.266 0.000 0.000 0.000 3/12960 440.0 1.122 1.353 1.237 0.000 0.000 0.000 3/12960 450.0 1.097 1.323 1.210 0.000 0.000 0.000 3/12960 460.0 1.073 1.294 1.183 0.000 0.000 0.000 3/12960 470.0 1.050 1.267 1.158 0.000 0.000 0.000 3/12960 480.0 1.028 1.240 1.134 0.000 0.000 0.000 3/12960 490.0 1.007 1.215 1.111 0.000 0.000 0.000 3/12960 500.0 0.987 1.191 1.088 0.000 0.000 0.000 3/12960 510.0 0.968 1.167 1.067 0.000 0.000 0.000 3/12960 520.0 0.949 1.145 1.047 0.000 0.000 0.000 3/12960 530.0 0.931 1.123 1.027 0.000 0.000 0.000 3/12960 540.0 0.914 1.103 1.008 0.000 0.000 0.000 3/12960 550.0 0.897 1.083 0.989 0.000 0.000 0.000 3/12960 560.0 0.881 1.063 0.972 0.000 0.000 0.000 3/12960 570.0 0.866 1.045 0.955 0.000 0.000 0.000 3/12960 580.0 0.851 1.027 0.938 0.000 0.000 0.000 3/12960 590.0 0.837 1.010 0.922 0.000 0.000 0.000 3/12960 600.0 0.823 0.993 0.907 0.000 0.000 0.000 3/12960 610.0 0.809 0.976 0.892 0.000 0.000 0.000 3/12960 620.0 0.796 0.961 0.878 0.000 0.000 0.000 3/12960 630.0 0.783 0.946 0.864 0.000 0.000 0.000 3/12960 640.0 0.771 0.931 0.850 0.000 0.000 0.000 3/12960 650.0 0.759 0.917 0.837 0.000 0.000 0.000 3/12960 660.0 0.748 0.903 0.824 0.000 0.000 0.000 3/12960 670.0 0.737 0.889 0.812 0.000 0.000 0.000 3/12960 680.0 0.726 0.876 0.800 0.000 0.000 0.000 3/12960 690.0 0.715 0.864 0.789 0.000 0.000 0.000 3/12960 700.0 0.705 0.851 0.777 0.000 0.000 0.000 3/12960 710.0 0.695 0.839 0.766 0.000 0.000 0.000 3/12960 720.0 0.686 0.828 0.756 0.000 0.000 0.000 3/12960 730.0 0.676 0.816 0.745 0.000 0.000 0.000 3/12960 740.0 0.667 0.805 0.735 0.000 0.000 0.000 3/12960 750.0 0.658 0.795 0.725 0.000 0.000 0.000 3/12960 760.0 0.649 0.784 0.716 0.000 0.000 0.000 3/12960 770.0 0.641 0.774 0.707 0.000 0.000 0.000 3/12960 780.0 0.633 0.764 0.698 0.000 0.000 0.000 3/12960 790.0 0.625 0.755 0.689 0.000 0.000 0.000 3/12960 800.0 0.617 0.745 0.680 0.000 0.000 0.000 3/12960 810.0 0.609 0.736 0.672 0.000 0.000 0.000 3/12960 820.0 0.602 0.727 0.664 0.000 0.000 0.000 3/12960 830.0 0.595 0.718 0.656 0.000 0.000 0.000 3/12960 840.0 0.588 0.710 0.648 0.000 0.000 0.000 3/12960 850.0 0.581 0.701 0.640 0.000 0.000 0.000 3/12960 860.0 0.574 0.693 0.633 0.000 0.000 0.000 3/12960 870.0 0.567 0.685 0.625 0.000 0.000 0.000 3/12960 880.0 0.561 0.678 0.618 0.000 0.000 0.000 3/12960 890.0 0.555 0.670 0.611 0.000 0.000 0.000 3/12960 900.0 0.549 0.663 0.605 0.000 0.000 0.000 3/12960 910.0 0.543 0.655 0.598 0.000 0.000 0.000 3/12960 920.0 0.537 0.648 0.592 0.000 0.000 0.000 3/12960 930.0 0.531 0.641 0.585 0.000 0.000 0.000 3/12960 940.0 0.525 0.634 0.579 0.000 0.000 0.000 3/12960 950.0 0.520 0.628 0.573 0.000 0.000 0.000 3/12960 960.0 0.514 0.621 0.567 0.000 0.000 0.000 3/12960 970.0 0.509 0.615 0.561 0.000 0.000 0.000 3/12960 980.0 0.504 0.609 0.555 0.000 0.000 0.000 3/12960 990.0 0.499 0.602 0.550 0.000 0.000 0.000 3/12960 1000.0 0.494 0.596 0.544 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m6106.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:15:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|