----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:49:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.070169050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.070169050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.478036449999999 Atomic positions (fractional): *1 H 0.69049322882113 0.50000000000000 0.18828130062756 1.008 2 H 0.00000000000000 0.19049322882113 0.18828130062756 1.008 3 H 0.00000000000000 0.80950677117887 0.18828130062756 1.008 4 H 0.30950677117887 0.50000000000000 0.18828130062756 1.008 5 H 0.19049322882113 0.00000000000000 0.81171869937244 1.008 6 H 0.80950677117887 0.00000000000000 0.81171869937244 1.008 7 H 0.50000000000000 0.69049322882113 0.81171869937244 1.008 8 H 0.50000000000000 0.30950677117887 0.81171869937244 1.008 *9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 *11 I 0.50000000000000 0.00000000000000 0.39853301603389 126.904 12 I 0.00000000000000 0.50000000000000 0.60146698396611 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.070169050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.070169050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.478036449999999 Atomic positions (fractional): *1 H 0.69049322882113 0.50000000000000 0.18828130062756 1.008 > 1 2 H 0.00000000000000 0.19049322882113 0.18828130062756 1.008 > 2 3 H 0.00000000000000 0.80950677117887 0.18828130062756 1.008 > 3 4 H 0.30950677117887 0.50000000000000 0.18828130062756 1.008 > 4 5 H 0.19049322882113 0.00000000000000 0.81171869937244 1.008 > 5 6 H 0.80950677117887 0.00000000000000 0.81171869937244 1.008 > 6 7 H 0.50000000000000 0.69049322882113 0.81171869937244 1.008 > 7 8 H 0.50000000000000 0.30950677117887 0.81171869937244 1.008 > 8 *9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 9 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 10 *11 I 0.50000000000000 0.00000000000000 0.39853301603389 126.904 > 11 12 I 0.00000000000000 0.50000000000000 0.60146698396611 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.140338099999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.140338099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.434109349999998 Atomic positions (fractional): *1 H 0.34524661441056 0.25000000000000 0.06276043354252 1.008 > 1 2 H 0.84524661441057 0.25000000000000 0.06276043354252 1.008 > 1 3 H 0.34524661441056 0.75000000000000 0.06276043354252 1.008 > 1 4 H 0.84524661441057 0.75000000000000 0.06276043354252 1.008 > 1 5 H 0.34524661441056 0.25000000000000 0.39609376687585 1.008 > 1 6 H 0.84524661441057 0.25000000000000 0.39609376687585 1.008 > 1 7 H 0.34524661441056 0.75000000000000 0.39609376687585 1.008 > 1 8 H 0.84524661441057 0.75000000000000 0.39609376687585 1.008 > 1 9 H 0.34524661441056 0.25000000000000 0.72942710020919 1.008 > 1 10 H 0.84524661441057 0.25000000000000 0.72942710020919 1.008 > 1 11 H 0.34524661441056 0.75000000000000 0.72942710020919 1.008 > 1 12 H 0.84524661441057 0.75000000000000 0.72942710020919 1.008 > 1 13 H 0.00000000000000 0.09524661441057 0.06276043354252 1.008 > 2 14 H 0.50000000000000 0.09524661441057 0.06276043354252 1.008 > 2 15 H 0.00000000000000 0.59524661441057 0.06276043354252 1.008 > 2 16 H 0.50000000000000 0.59524661441057 0.06276043354252 1.008 > 2 17 H 0.00000000000000 0.09524661441057 0.39609376687585 1.008 > 2 18 H 0.50000000000000 0.09524661441057 0.39609376687585 1.008 > 2 19 H 0.00000000000000 0.59524661441057 0.39609376687585 1.008 > 2 20 H 0.50000000000000 0.59524661441057 0.39609376687585 1.008 > 2 21 H 0.00000000000000 0.09524661441057 0.72942710020919 1.008 > 2 22 H 0.50000000000000 0.09524661441057 0.72942710020919 1.008 > 2 23 H 0.00000000000000 0.59524661441057 0.72942710020919 1.008 > 2 24 H 0.50000000000000 0.59524661441057 0.72942710020919 1.008 > 2 25 H 0.00000000000000 0.40475338558944 0.06276043354252 1.008 > 3 26 H 0.50000000000000 0.40475338558944 0.06276043354252 1.008 > 3 27 H 0.00000000000000 0.90475338558943 0.06276043354252 1.008 > 3 28 H 0.50000000000000 0.90475338558943 0.06276043354252 1.008 > 3 29 H 0.00000000000000 0.40475338558944 0.39609376687585 1.008 > 3 30 H 0.50000000000000 0.40475338558944 0.39609376687585 1.008 > 3 31 H 0.00000000000000 0.90475338558943 0.39609376687585 1.008 > 3 32 H 0.50000000000000 0.90475338558943 0.39609376687585 1.008 > 3 33 H 0.00000000000000 0.40475338558944 0.72942710020919 1.008 > 3 34 H 0.50000000000000 0.40475338558944 0.72942710020919 1.008 > 3 35 H 0.00000000000000 0.90475338558943 0.72942710020919 1.008 > 3 36 H 0.50000000000000 0.90475338558943 0.72942710020919 1.008 > 3 37 H 0.15475338558943 0.25000000000000 0.06276043354252 1.008 > 4 38 H 0.65475338558943 0.25000000000000 0.06276043354252 1.008 > 4 39 H 0.15475338558943 0.75000000000000 0.06276043354252 1.008 > 4 40 H 0.65475338558943 0.75000000000000 0.06276043354252 1.008 > 4 41 H 0.15475338558943 0.25000000000000 0.39609376687585 1.008 > 4 42 H 0.65475338558943 0.25000000000000 0.39609376687585 1.008 > 4 43 H 0.15475338558943 0.75000000000000 0.39609376687585 1.008 > 4 44 H 0.65475338558943 0.75000000000000 0.39609376687585 1.008 > 4 45 H 0.15475338558943 0.25000000000000 0.72942710020919 1.008 > 4 46 H 0.65475338558943 0.25000000000000 0.72942710020919 1.008 > 4 47 H 0.15475338558943 0.75000000000000 0.72942710020919 1.008 > 4 48 H 0.65475338558943 0.75000000000000 0.72942710020919 1.008 > 4 49 H 0.09524661441057 0.00000000000000 0.27057289979081 1.008 > 5 50 H 0.59524661441057 0.00000000000000 0.27057289979081 1.008 > 5 51 H 0.09524661441057 0.50000000000000 0.27057289979081 1.008 > 5 52 H 0.59524661441057 0.50000000000000 0.27057289979081 1.008 > 5 53 H 0.09524661441057 0.00000000000000 0.60390623312415 1.008 > 5 54 H 0.59524661441057 0.00000000000000 0.60390623312415 1.008 > 5 55 H 0.09524661441057 0.50000000000000 0.60390623312415 1.008 > 5 56 H 0.59524661441057 0.50000000000000 0.60390623312415 1.008 > 5 57 H 0.09524661441057 0.00000000000000 0.93723956645748 1.008 > 5 58 H 0.59524661441057 0.00000000000000 0.93723956645748 1.008 > 5 59 H 0.09524661441057 0.50000000000000 0.93723956645748 1.008 > 5 60 H 0.59524661441057 0.50000000000000 0.93723956645748 1.008 > 5 61 H 0.40475338558944 0.00000000000000 0.27057289979081 1.008 > 6 62 H 0.90475338558943 0.00000000000000 0.27057289979081 1.008 > 6 63 H 0.40475338558944 0.50000000000000 0.27057289979081 1.008 > 6 64 H 0.90475338558943 0.50000000000000 0.27057289979081 1.008 > 6 65 H 0.40475338558944 0.00000000000000 0.60390623312415 1.008 > 6 66 H 0.90475338558943 0.00000000000000 0.60390623312415 1.008 > 6 67 H 0.40475338558944 0.50000000000000 0.60390623312415 1.008 > 6 68 H 0.90475338558943 0.50000000000000 0.60390623312415 1.008 > 6 69 H 0.40475338558944 0.00000000000000 0.93723956645748 1.008 > 6 70 H 0.90475338558943 0.00000000000000 0.93723956645748 1.008 > 6 71 H 0.40475338558944 0.50000000000000 0.93723956645748 1.008 > 6 72 H 0.90475338558943 0.50000000000000 0.93723956645748 1.008 > 6 73 H 0.25000000000000 0.34524661441056 0.27057289979081 1.008 > 7 74 H 0.75000000000000 0.34524661441056 0.27057289979081 1.008 > 7 75 H 0.25000000000000 0.84524661441057 0.27057289979081 1.008 > 7 76 H 0.75000000000000 0.84524661441057 0.27057289979081 1.008 > 7 77 H 0.25000000000000 0.34524661441056 0.60390623312415 1.008 > 7 78 H 0.75000000000000 0.34524661441056 0.60390623312415 1.008 > 7 79 H 0.25000000000000 0.84524661441057 0.60390623312415 1.008 > 7 80 H 0.75000000000000 0.84524661441057 0.60390623312415 1.008 > 7 81 H 0.25000000000000 0.34524661441056 0.93723956645748 1.008 > 7 82 H 0.75000000000000 0.34524661441056 0.93723956645748 1.008 > 7 83 H 0.25000000000000 0.84524661441057 0.93723956645748 1.008 > 7 84 H 0.75000000000000 0.84524661441057 0.93723956645748 1.008 > 7 85 H 0.25000000000000 0.15475338558943 0.27057289979081 1.008 > 8 86 H 0.75000000000000 0.15475338558943 0.27057289979081 1.008 > 8 87 H 0.25000000000000 0.65475338558943 0.27057289979081 1.008 > 8 88 H 0.75000000000000 0.65475338558943 0.27057289979081 1.008 > 8 89 H 0.25000000000000 0.15475338558943 0.60390623312415 1.008 > 8 90 H 0.75000000000000 0.15475338558943 0.60390623312415 1.008 > 8 91 H 0.25000000000000 0.65475338558943 0.60390623312415 1.008 > 8 92 H 0.75000000000000 0.65475338558943 0.60390623312415 1.008 > 8 93 H 0.25000000000000 0.15475338558943 0.93723956645748 1.008 > 8 94 H 0.75000000000000 0.15475338558943 0.93723956645748 1.008 > 8 95 H 0.25000000000000 0.65475338558943 0.93723956645748 1.008 > 8 96 H 0.75000000000000 0.65475338558943 0.93723956645748 1.008 > 8 *97 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 9 98 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 9 99 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 9 100 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 9 101 P 0.25000000000000 0.25000000000000 0.33333333333333 30.974 > 9 102 P 0.75000000000000 0.25000000000000 0.33333333333333 30.974 > 9 103 P 0.25000000000000 0.75000000000000 0.33333333333333 30.974 > 9 104 P 0.75000000000000 0.75000000000000 0.33333333333333 30.974 > 9 105 P 0.25000000000000 0.25000000000000 0.66666666666667 30.974 > 9 106 P 0.75000000000000 0.25000000000000 0.66666666666667 30.974 > 9 107 P 0.25000000000000 0.75000000000000 0.66666666666667 30.974 > 9 108 P 0.75000000000000 0.75000000000000 0.66666666666667 30.974 > 9 109 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 10 110 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 10 111 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 10 112 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 10 113 P 0.00000000000000 0.00000000000000 0.33333333333333 30.974 > 10 114 P 0.50000000000000 0.00000000000000 0.33333333333333 30.974 > 10 115 P 0.00000000000000 0.50000000000000 0.33333333333333 30.974 > 10 116 P 0.50000000000000 0.50000000000000 0.33333333333333 30.974 > 10 117 P 0.00000000000000 0.00000000000000 0.66666666666667 30.974 > 10 118 P 0.50000000000000 0.00000000000000 0.66666666666667 30.974 > 10 119 P 0.00000000000000 0.50000000000000 0.66666666666667 30.974 > 10 120 P 0.50000000000000 0.50000000000000 0.66666666666667 30.974 > 10 *121 I 0.25000000000000 0.00000000000000 0.13284433867796 126.904 > 11 122 I 0.75000000000000 0.00000000000000 0.13284433867796 126.904 > 11 123 I 0.25000000000000 0.50000000000000 0.13284433867796 126.904 > 11 124 I 0.75000000000000 0.50000000000000 0.13284433867796 126.904 > 11 125 I 0.25000000000000 0.00000000000000 0.46617767201130 126.904 > 11 126 I 0.75000000000000 0.00000000000000 0.46617767201130 126.904 > 11 127 I 0.25000000000000 0.50000000000000 0.46617767201130 126.904 > 11 128 I 0.75000000000000 0.50000000000000 0.46617767201130 126.904 > 11 129 I 0.25000000000000 0.00000000000000 0.79951100534463 126.904 > 11 130 I 0.75000000000000 0.00000000000000 0.79951100534463 126.904 > 11 131 I 0.25000000000000 0.50000000000000 0.79951100534463 126.904 > 11 132 I 0.75000000000000 0.50000000000000 0.79951100534463 126.904 > 11 133 I 0.00000000000000 0.25000000000000 0.20048899465537 126.904 > 12 134 I 0.50000000000000 0.25000000000000 0.20048899465537 126.904 > 12 135 I 0.00000000000000 0.75000000000000 0.20048899465537 126.904 > 12 136 I 0.50000000000000 0.75000000000000 0.20048899465537 126.904 > 12 137 I 0.00000000000000 0.25000000000000 0.53382232798870 126.904 > 12 138 I 0.50000000000000 0.25000000000000 0.53382232798870 126.904 > 12 139 I 0.00000000000000 0.75000000000000 0.53382232798870 126.904 > 12 140 I 0.50000000000000 0.75000000000000 0.53382232798870 126.904 > 12 141 I 0.00000000000000 0.25000000000000 0.86715566132204 126.904 > 12 142 I 0.50000000000000 0.25000000000000 0.86715566132204 126.904 > 12 143 I 0.00000000000000 0.75000000000000 0.86715566132204 126.904 > 12 144 I 0.50000000000000 0.75000000000000 0.86715566132204 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0711266 0.0000000 0.0000000 0.0000000 5.0711266 0.0000000 0.0000000 0.0000000 5.3646698 -------------------------- Born effective charges -------------------------- 1 H 0.4009247 0.0000000 0.5883376 0.0000000 -0.2361515 0.0000000 0.5429935 0.0000000 0.3125347 2 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 0.5883376 0.0000000 0.5429935 0.3125347 3 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 -0.5883376 0.0000000 -0.5429935 0.3125347 4 H 0.4009247 0.0000000 -0.5883376 0.0000000 -0.2361515 0.0000000 -0.5429935 0.0000000 0.3125347 5 H 0.4009247 0.0000000 -0.5883376 0.0000000 -0.2361515 0.0000000 -0.5429935 0.0000000 0.3125347 6 H 0.4009247 0.0000000 0.5883376 0.0000000 -0.2361515 0.0000000 0.5429935 0.0000000 0.3125347 7 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 -0.5883376 0.0000000 -0.5429935 0.3125347 8 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 0.5883376 0.0000000 0.5429935 0.3125347 9 P 1.2652384 0.0000000 0.0000000 0.0000000 1.2652384 0.0000000 0.0000000 0.0000000 0.5678162 10 P 1.2652384 0.0000000 0.0000000 0.0000000 1.2652384 0.0000000 0.0000000 0.0000000 0.5678162 11 I -1.5947848 0.0000000 0.0000000 0.0000000 -1.5947848 0.0000000 0.0000000 0.0000000 -1.8179550 12 I -1.5947848 0.0000000 0.0000000 0.0000000 -1.5947848 0.0000000 0.0000000 0.0000000 -1.8179550 ---------------------------------------------------------------------------- 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: 563 Number of blocks in projector: 569 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (563, 554), data: False |-- (73, 73), data: True |-- (100, 97), data: True |-- (180, 176), data: True |-- (210, 208), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 0.437 Solver_block: 160 / 160 - Time: 0.297 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.747 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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: 563 Number of blocks in projector: 569 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (563, 554), data: False |-- (73, 73), data: True |-- (100, 97), data: True |-- (180, 176), data: True |-- (210, 208), 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 2026-01-08 05:49:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:49:42]------------------------- 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 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.070169050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.070169050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.478036449999999 Atomic positions (fractional): 1 H 0.69049322882113 0.50000000000000 0.18828130062756 1.008 2 H 0.00000000000000 0.19049322882113 0.18828130062756 1.008 3 H 0.00000000000000 0.80950677117887 0.18828130062756 1.008 4 H 0.30950677117887 0.50000000000000 0.18828130062756 1.008 5 H 0.19049322882113 0.00000000000000 0.81171869937244 1.008 6 H 0.80950677117887 0.00000000000000 0.81171869937244 1.008 7 H 0.50000000000000 0.69049322882113 0.81171869937244 1.008 8 H 0.50000000000000 0.30950677117887 0.81171869937244 1.008 9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 11 I 0.50000000000000 0.00000000000000 0.39853301603389 126.904 12 I 0.00000000000000 0.50000000000000 0.60146698396611 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.140338099999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.140338099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.434109349999998 Atomic positions (fractional): 1 H 0.34524661441056 0.25000000000000 0.06276043354252 1.008 > 1 2 H 0.84524661441057 0.25000000000000 0.06276043354252 1.008 > 1 3 H 0.34524661441056 0.75000000000000 0.06276043354252 1.008 > 1 4 H 0.84524661441057 0.75000000000000 0.06276043354252 1.008 > 1 5 H 0.34524661441056 0.25000000000000 0.39609376687585 1.008 > 1 6 H 0.84524661441057 0.25000000000000 0.39609376687585 1.008 > 1 7 H 0.34524661441056 0.75000000000000 0.39609376687585 1.008 > 1 8 H 0.84524661441057 0.75000000000000 0.39609376687585 1.008 > 1 9 H 0.34524661441056 0.25000000000000 0.72942710020919 1.008 > 1 10 H 0.84524661441057 0.25000000000000 0.72942710020919 1.008 > 1 11 H 0.34524661441056 0.75000000000000 0.72942710020919 1.008 > 1 12 H 0.84524661441057 0.75000000000000 0.72942710020919 1.008 > 1 13 H 0.00000000000000 0.09524661441057 0.06276043354252 1.008 > 13 14 H 0.50000000000000 0.09524661441057 0.06276043354252 1.008 > 13 15 H 0.00000000000000 0.59524661441057 0.06276043354252 1.008 > 13 16 H 0.50000000000000 0.59524661441057 0.06276043354252 1.008 > 13 17 H 0.00000000000000 0.09524661441057 0.39609376687585 1.008 > 13 18 H 0.50000000000000 0.09524661441057 0.39609376687585 1.008 > 13 19 H 0.00000000000000 0.59524661441057 0.39609376687585 1.008 > 13 20 H 0.50000000000000 0.59524661441057 0.39609376687585 1.008 > 13 21 H 0.00000000000000 0.09524661441057 0.72942710020919 1.008 > 13 22 H 0.50000000000000 0.09524661441057 0.72942710020919 1.008 > 13 23 H 0.00000000000000 0.59524661441057 0.72942710020919 1.008 > 13 24 H 0.50000000000000 0.59524661441057 0.72942710020919 1.008 > 13 25 H 0.00000000000000 0.40475338558944 0.06276043354252 1.008 > 25 26 H 0.50000000000000 0.40475338558944 0.06276043354252 1.008 > 25 27 H 0.00000000000000 0.90475338558943 0.06276043354252 1.008 > 25 28 H 0.50000000000000 0.90475338558943 0.06276043354252 1.008 > 25 29 H 0.00000000000000 0.40475338558944 0.39609376687585 1.008 > 25 30 H 0.50000000000000 0.40475338558944 0.39609376687585 1.008 > 25 31 H 0.00000000000000 0.90475338558943 0.39609376687585 1.008 > 25 32 H 0.50000000000000 0.90475338558943 0.39609376687585 1.008 > 25 33 H 0.00000000000000 0.40475338558944 0.72942710020919 1.008 > 25 34 H 0.50000000000000 0.40475338558944 0.72942710020919 1.008 > 25 35 H 0.00000000000000 0.90475338558943 0.72942710020919 1.008 > 25 36 H 0.50000000000000 0.90475338558943 0.72942710020919 1.008 > 25 37 H 0.15475338558943 0.25000000000000 0.06276043354252 1.008 > 37 38 H 0.65475338558943 0.25000000000000 0.06276043354252 1.008 > 37 39 H 0.15475338558943 0.75000000000000 0.06276043354252 1.008 > 37 40 H 0.65475338558943 0.75000000000000 0.06276043354252 1.008 > 37 41 H 0.15475338558943 0.25000000000000 0.39609376687585 1.008 > 37 42 H 0.65475338558943 0.25000000000000 0.39609376687585 1.008 > 37 43 H 0.15475338558943 0.75000000000000 0.39609376687585 1.008 > 37 44 H 0.65475338558943 0.75000000000000 0.39609376687585 1.008 > 37 45 H 0.15475338558943 0.25000000000000 0.72942710020919 1.008 > 37 46 H 0.65475338558943 0.25000000000000 0.72942710020919 1.008 > 37 47 H 0.15475338558943 0.75000000000000 0.72942710020919 1.008 > 37 48 H 0.65475338558943 0.75000000000000 0.72942710020919 1.008 > 37 49 H 0.09524661441057 0.00000000000000 0.27057289979081 1.008 > 49 50 H 0.59524661441057 0.00000000000000 0.27057289979081 1.008 > 49 51 H 0.09524661441057 0.50000000000000 0.27057289979081 1.008 > 49 52 H 0.59524661441057 0.50000000000000 0.27057289979081 1.008 > 49 53 H 0.09524661441057 0.00000000000000 0.60390623312415 1.008 > 49 54 H 0.59524661441057 0.00000000000000 0.60390623312415 1.008 > 49 55 H 0.09524661441057 0.50000000000000 0.60390623312415 1.008 > 49 56 H 0.59524661441057 0.50000000000000 0.60390623312415 1.008 > 49 57 H 0.09524661441057 0.00000000000000 0.93723956645748 1.008 > 49 58 H 0.59524661441057 0.00000000000000 0.93723956645748 1.008 > 49 59 H 0.09524661441057 0.50000000000000 0.93723956645748 1.008 > 49 60 H 0.59524661441057 0.50000000000000 0.93723956645748 1.008 > 49 61 H 0.40475338558944 0.00000000000000 0.27057289979081 1.008 > 61 62 H 0.90475338558943 0.00000000000000 0.27057289979081 1.008 > 61 63 H 0.40475338558944 0.50000000000000 0.27057289979081 1.008 > 61 64 H 0.90475338558943 0.50000000000000 0.27057289979081 1.008 > 61 65 H 0.40475338558944 0.00000000000000 0.60390623312415 1.008 > 61 66 H 0.90475338558943 0.00000000000000 0.60390623312415 1.008 > 61 67 H 0.40475338558944 0.50000000000000 0.60390623312415 1.008 > 61 68 H 0.90475338558943 0.50000000000000 0.60390623312415 1.008 > 61 69 H 0.40475338558944 0.00000000000000 0.93723956645748 1.008 > 61 70 H 0.90475338558943 0.00000000000000 0.93723956645748 1.008 > 61 71 H 0.40475338558944 0.50000000000000 0.93723956645748 1.008 > 61 72 H 0.90475338558943 0.50000000000000 0.93723956645748 1.008 > 61 73 H 0.25000000000000 0.34524661441056 0.27057289979081 1.008 > 73 74 H 0.75000000000000 0.34524661441056 0.27057289979081 1.008 > 73 75 H 0.25000000000000 0.84524661441057 0.27057289979081 1.008 > 73 76 H 0.75000000000000 0.84524661441057 0.27057289979081 1.008 > 73 77 H 0.25000000000000 0.34524661441056 0.60390623312415 1.008 > 73 78 H 0.75000000000000 0.34524661441056 0.60390623312415 1.008 > 73 79 H 0.25000000000000 0.84524661441057 0.60390623312415 1.008 > 73 80 H 0.75000000000000 0.84524661441057 0.60390623312415 1.008 > 73 81 H 0.25000000000000 0.34524661441056 0.93723956645748 1.008 > 73 82 H 0.75000000000000 0.34524661441056 0.93723956645748 1.008 > 73 83 H 0.25000000000000 0.84524661441057 0.93723956645748 1.008 > 73 84 H 0.75000000000000 0.84524661441057 0.93723956645748 1.008 > 73 85 H 0.25000000000000 0.15475338558943 0.27057289979081 1.008 > 85 86 H 0.75000000000000 0.15475338558943 0.27057289979081 1.008 > 85 87 H 0.25000000000000 0.65475338558943 0.27057289979081 1.008 > 85 88 H 0.75000000000000 0.65475338558943 0.27057289979081 1.008 > 85 89 H 0.25000000000000 0.15475338558943 0.60390623312415 1.008 > 85 90 H 0.75000000000000 0.15475338558943 0.60390623312415 1.008 > 85 91 H 0.25000000000000 0.65475338558943 0.60390623312415 1.008 > 85 92 H 0.75000000000000 0.65475338558943 0.60390623312415 1.008 > 85 93 H 0.25000000000000 0.15475338558943 0.93723956645748 1.008 > 85 94 H 0.75000000000000 0.15475338558943 0.93723956645748 1.008 > 85 95 H 0.25000000000000 0.65475338558943 0.93723956645748 1.008 > 85 96 H 0.75000000000000 0.65475338558943 0.93723956645748 1.008 > 85 97 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 97 98 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 97 99 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 97 100 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 97 101 P 0.25000000000000 0.25000000000000 0.33333333333333 30.974 > 97 102 P 0.75000000000000 0.25000000000000 0.33333333333333 30.974 > 97 103 P 0.25000000000000 0.75000000000000 0.33333333333333 30.974 > 97 104 P 0.75000000000000 0.75000000000000 0.33333333333333 30.974 > 97 105 P 0.25000000000000 0.25000000000000 0.66666666666667 30.974 > 97 106 P 0.75000000000000 0.25000000000000 0.66666666666667 30.974 > 97 107 P 0.25000000000000 0.75000000000000 0.66666666666667 30.974 > 97 108 P 0.75000000000000 0.75000000000000 0.66666666666667 30.974 > 97 109 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 109 110 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 109 111 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 109 112 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 109 113 P 0.00000000000000 0.00000000000000 0.33333333333333 30.974 > 109 114 P 0.50000000000000 0.00000000000000 0.33333333333333 30.974 > 109 115 P 0.00000000000000 0.50000000000000 0.33333333333333 30.974 > 109 116 P 0.50000000000000 0.50000000000000 0.33333333333333 30.974 > 109 117 P 0.00000000000000 0.00000000000000 0.66666666666667 30.974 > 109 118 P 0.50000000000000 0.00000000000000 0.66666666666667 30.974 > 109 119 P 0.00000000000000 0.50000000000000 0.66666666666667 30.974 > 109 120 P 0.50000000000000 0.50000000000000 0.66666666666667 30.974 > 109 121 I 0.25000000000000 0.00000000000000 0.13284433867796 126.904 > 121 122 I 0.75000000000000 0.00000000000000 0.13284433867796 126.904 > 121 123 I 0.25000000000000 0.50000000000000 0.13284433867796 126.904 > 121 124 I 0.75000000000000 0.50000000000000 0.13284433867796 126.904 > 121 125 I 0.25000000000000 0.00000000000000 0.46617767201130 126.904 > 121 126 I 0.75000000000000 0.00000000000000 0.46617767201130 126.904 > 121 127 I 0.25000000000000 0.50000000000000 0.46617767201130 126.904 > 121 128 I 0.75000000000000 0.50000000000000 0.46617767201130 126.904 > 121 129 I 0.25000000000000 0.00000000000000 0.79951100534463 126.904 > 121 130 I 0.75000000000000 0.00000000000000 0.79951100534463 126.904 > 121 131 I 0.25000000000000 0.50000000000000 0.79951100534463 126.904 > 121 132 I 0.75000000000000 0.50000000000000 0.79951100534463 126.904 > 121 133 I 0.00000000000000 0.25000000000000 0.20048899465537 126.904 > 133 134 I 0.50000000000000 0.25000000000000 0.20048899465537 126.904 > 133 135 I 0.00000000000000 0.75000000000000 0.20048899465537 126.904 > 133 136 I 0.50000000000000 0.75000000000000 0.20048899465537 126.904 > 133 137 I 0.00000000000000 0.25000000000000 0.53382232798870 126.904 > 133 138 I 0.50000000000000 0.25000000000000 0.53382232798870 126.904 > 133 139 I 0.00000000000000 0.75000000000000 0.53382232798870 126.904 > 133 140 I 0.50000000000000 0.75000000000000 0.53382232798870 126.904 > 133 141 I 0.00000000000000 0.25000000000000 0.86715566132204 126.904 > 133 142 I 0.50000000000000 0.25000000000000 0.86715566132204 126.904 > 133 143 I 0.00000000000000 0.75000000000000 0.86715566132204 126.904 > 133 144 I 0.50000000000000 0.75000000000000 0.86715566132204 126.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0711266 0.0000000 0.0000000 0.0000000 5.0711266 0.0000000 0.0000000 0.0000000 5.3646698 -------------------------- Born effective charges -------------------------- 1 H 0.4009247 0.0000000 0.5883376 0.0000000 -0.2361515 0.0000000 0.5429935 0.0000000 0.3125347 2 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 0.5883376 0.0000000 0.5429935 0.3125347 3 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 -0.5883376 0.0000000 -0.5429935 0.3125347 4 H 0.4009247 0.0000000 -0.5883376 0.0000000 -0.2361515 0.0000000 -0.5429935 0.0000000 0.3125347 5 H 0.4009247 0.0000000 -0.5883376 0.0000000 -0.2361515 0.0000000 -0.5429935 0.0000000 0.3125347 6 H 0.4009247 0.0000000 0.5883376 0.0000000 -0.2361515 0.0000000 0.5429935 0.0000000 0.3125347 7 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 -0.5883376 0.0000000 -0.5429935 0.3125347 8 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 0.5883376 0.0000000 0.5429935 0.3125347 9 P 1.2652384 0.0000000 0.0000000 0.0000000 1.2652384 0.0000000 0.0000000 0.0000000 0.5678162 10 P 1.2652384 0.0000000 0.0000000 0.0000000 1.2652384 0.0000000 0.0000000 0.0000000 0.5678162 11 I -1.5947848 0.0000000 0.0000000 0.0000000 -1.5947848 0.0000000 0.0000000 0.0000000 -1.8179550 12 I -1.5947848 0.0000000 0.0000000 0.0000000 -1.5947848 0.0000000 0.0000000 0.0000000 -1.8179550 ---------------------------------------------------------------------------- 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:49:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:49:51]------------------------- 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 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.070169050000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.070169050000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.478036449999999 Atomic positions (fractional): 1 H 0.69049322882113 0.50000000000000 0.18828130062756 1.008 2 H 0.00000000000000 0.19049322882113 0.18828130062756 1.008 3 H 0.00000000000000 0.80950677117887 0.18828130062756 1.008 4 H 0.30950677117887 0.50000000000000 0.18828130062756 1.008 5 H 0.19049322882113 0.00000000000000 0.81171869937244 1.008 6 H 0.80950677117887 0.00000000000000 0.81171869937244 1.008 7 H 0.50000000000000 0.69049322882113 0.81171869937244 1.008 8 H 0.50000000000000 0.30950677117887 0.81171869937244 1.008 9 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 11 I 0.50000000000000 0.00000000000000 0.39853301603389 126.904 12 I 0.00000000000000 0.50000000000000 0.60146698396611 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.140338099999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.140338099999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.434109349999998 Atomic positions (fractional): 1 H 0.34524661441056 0.25000000000000 0.06276043354252 1.008 > 1 2 H 0.84524661441057 0.25000000000000 0.06276043354252 1.008 > 1 3 H 0.34524661441056 0.75000000000000 0.06276043354252 1.008 > 1 4 H 0.84524661441057 0.75000000000000 0.06276043354252 1.008 > 1 5 H 0.34524661441056 0.25000000000000 0.39609376687585 1.008 > 1 6 H 0.84524661441057 0.25000000000000 0.39609376687585 1.008 > 1 7 H 0.34524661441056 0.75000000000000 0.39609376687585 1.008 > 1 8 H 0.84524661441057 0.75000000000000 0.39609376687585 1.008 > 1 9 H 0.34524661441056 0.25000000000000 0.72942710020919 1.008 > 1 10 H 0.84524661441057 0.25000000000000 0.72942710020919 1.008 > 1 11 H 0.34524661441056 0.75000000000000 0.72942710020919 1.008 > 1 12 H 0.84524661441057 0.75000000000000 0.72942710020919 1.008 > 1 13 H 0.00000000000000 0.09524661441057 0.06276043354252 1.008 > 13 14 H 0.50000000000000 0.09524661441057 0.06276043354252 1.008 > 13 15 H 0.00000000000000 0.59524661441057 0.06276043354252 1.008 > 13 16 H 0.50000000000000 0.59524661441057 0.06276043354252 1.008 > 13 17 H 0.00000000000000 0.09524661441057 0.39609376687585 1.008 > 13 18 H 0.50000000000000 0.09524661441057 0.39609376687585 1.008 > 13 19 H 0.00000000000000 0.59524661441057 0.39609376687585 1.008 > 13 20 H 0.50000000000000 0.59524661441057 0.39609376687585 1.008 > 13 21 H 0.00000000000000 0.09524661441057 0.72942710020919 1.008 > 13 22 H 0.50000000000000 0.09524661441057 0.72942710020919 1.008 > 13 23 H 0.00000000000000 0.59524661441057 0.72942710020919 1.008 > 13 24 H 0.50000000000000 0.59524661441057 0.72942710020919 1.008 > 13 25 H 0.00000000000000 0.40475338558944 0.06276043354252 1.008 > 25 26 H 0.50000000000000 0.40475338558944 0.06276043354252 1.008 > 25 27 H 0.00000000000000 0.90475338558943 0.06276043354252 1.008 > 25 28 H 0.50000000000000 0.90475338558943 0.06276043354252 1.008 > 25 29 H 0.00000000000000 0.40475338558944 0.39609376687585 1.008 > 25 30 H 0.50000000000000 0.40475338558944 0.39609376687585 1.008 > 25 31 H 0.00000000000000 0.90475338558943 0.39609376687585 1.008 > 25 32 H 0.50000000000000 0.90475338558943 0.39609376687585 1.008 > 25 33 H 0.00000000000000 0.40475338558944 0.72942710020919 1.008 > 25 34 H 0.50000000000000 0.40475338558944 0.72942710020919 1.008 > 25 35 H 0.00000000000000 0.90475338558943 0.72942710020919 1.008 > 25 36 H 0.50000000000000 0.90475338558943 0.72942710020919 1.008 > 25 37 H 0.15475338558943 0.25000000000000 0.06276043354252 1.008 > 37 38 H 0.65475338558943 0.25000000000000 0.06276043354252 1.008 > 37 39 H 0.15475338558943 0.75000000000000 0.06276043354252 1.008 > 37 40 H 0.65475338558943 0.75000000000000 0.06276043354252 1.008 > 37 41 H 0.15475338558943 0.25000000000000 0.39609376687585 1.008 > 37 42 H 0.65475338558943 0.25000000000000 0.39609376687585 1.008 > 37 43 H 0.15475338558943 0.75000000000000 0.39609376687585 1.008 > 37 44 H 0.65475338558943 0.75000000000000 0.39609376687585 1.008 > 37 45 H 0.15475338558943 0.25000000000000 0.72942710020919 1.008 > 37 46 H 0.65475338558943 0.25000000000000 0.72942710020919 1.008 > 37 47 H 0.15475338558943 0.75000000000000 0.72942710020919 1.008 > 37 48 H 0.65475338558943 0.75000000000000 0.72942710020919 1.008 > 37 49 H 0.09524661441057 0.00000000000000 0.27057289979081 1.008 > 49 50 H 0.59524661441057 0.00000000000000 0.27057289979081 1.008 > 49 51 H 0.09524661441057 0.50000000000000 0.27057289979081 1.008 > 49 52 H 0.59524661441057 0.50000000000000 0.27057289979081 1.008 > 49 53 H 0.09524661441057 0.00000000000000 0.60390623312415 1.008 > 49 54 H 0.59524661441057 0.00000000000000 0.60390623312415 1.008 > 49 55 H 0.09524661441057 0.50000000000000 0.60390623312415 1.008 > 49 56 H 0.59524661441057 0.50000000000000 0.60390623312415 1.008 > 49 57 H 0.09524661441057 0.00000000000000 0.93723956645748 1.008 > 49 58 H 0.59524661441057 0.00000000000000 0.93723956645748 1.008 > 49 59 H 0.09524661441057 0.50000000000000 0.93723956645748 1.008 > 49 60 H 0.59524661441057 0.50000000000000 0.93723956645748 1.008 > 49 61 H 0.40475338558944 0.00000000000000 0.27057289979081 1.008 > 61 62 H 0.90475338558943 0.00000000000000 0.27057289979081 1.008 > 61 63 H 0.40475338558944 0.50000000000000 0.27057289979081 1.008 > 61 64 H 0.90475338558943 0.50000000000000 0.27057289979081 1.008 > 61 65 H 0.40475338558944 0.00000000000000 0.60390623312415 1.008 > 61 66 H 0.90475338558943 0.00000000000000 0.60390623312415 1.008 > 61 67 H 0.40475338558944 0.50000000000000 0.60390623312415 1.008 > 61 68 H 0.90475338558943 0.50000000000000 0.60390623312415 1.008 > 61 69 H 0.40475338558944 0.00000000000000 0.93723956645748 1.008 > 61 70 H 0.90475338558943 0.00000000000000 0.93723956645748 1.008 > 61 71 H 0.40475338558944 0.50000000000000 0.93723956645748 1.008 > 61 72 H 0.90475338558943 0.50000000000000 0.93723956645748 1.008 > 61 73 H 0.25000000000000 0.34524661441056 0.27057289979081 1.008 > 73 74 H 0.75000000000000 0.34524661441056 0.27057289979081 1.008 > 73 75 H 0.25000000000000 0.84524661441057 0.27057289979081 1.008 > 73 76 H 0.75000000000000 0.84524661441057 0.27057289979081 1.008 > 73 77 H 0.25000000000000 0.34524661441056 0.60390623312415 1.008 > 73 78 H 0.75000000000000 0.34524661441056 0.60390623312415 1.008 > 73 79 H 0.25000000000000 0.84524661441057 0.60390623312415 1.008 > 73 80 H 0.75000000000000 0.84524661441057 0.60390623312415 1.008 > 73 81 H 0.25000000000000 0.34524661441056 0.93723956645748 1.008 > 73 82 H 0.75000000000000 0.34524661441056 0.93723956645748 1.008 > 73 83 H 0.25000000000000 0.84524661441057 0.93723956645748 1.008 > 73 84 H 0.75000000000000 0.84524661441057 0.93723956645748 1.008 > 73 85 H 0.25000000000000 0.15475338558943 0.27057289979081 1.008 > 85 86 H 0.75000000000000 0.15475338558943 0.27057289979081 1.008 > 85 87 H 0.25000000000000 0.65475338558943 0.27057289979081 1.008 > 85 88 H 0.75000000000000 0.65475338558943 0.27057289979081 1.008 > 85 89 H 0.25000000000000 0.15475338558943 0.60390623312415 1.008 > 85 90 H 0.75000000000000 0.15475338558943 0.60390623312415 1.008 > 85 91 H 0.25000000000000 0.65475338558943 0.60390623312415 1.008 > 85 92 H 0.75000000000000 0.65475338558943 0.60390623312415 1.008 > 85 93 H 0.25000000000000 0.15475338558943 0.93723956645748 1.008 > 85 94 H 0.75000000000000 0.15475338558943 0.93723956645748 1.008 > 85 95 H 0.25000000000000 0.65475338558943 0.93723956645748 1.008 > 85 96 H 0.75000000000000 0.65475338558943 0.93723956645748 1.008 > 85 97 P 0.25000000000000 0.25000000000000 0.00000000000000 30.974 > 97 98 P 0.75000000000000 0.25000000000000 0.00000000000000 30.974 > 97 99 P 0.25000000000000 0.75000000000000 0.00000000000000 30.974 > 97 100 P 0.75000000000000 0.75000000000000 0.00000000000000 30.974 > 97 101 P 0.25000000000000 0.25000000000000 0.33333333333333 30.974 > 97 102 P 0.75000000000000 0.25000000000000 0.33333333333333 30.974 > 97 103 P 0.25000000000000 0.75000000000000 0.33333333333333 30.974 > 97 104 P 0.75000000000000 0.75000000000000 0.33333333333333 30.974 > 97 105 P 0.25000000000000 0.25000000000000 0.66666666666667 30.974 > 97 106 P 0.75000000000000 0.25000000000000 0.66666666666667 30.974 > 97 107 P 0.25000000000000 0.75000000000000 0.66666666666667 30.974 > 97 108 P 0.75000000000000 0.75000000000000 0.66666666666667 30.974 > 97 109 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 109 110 P 0.50000000000000 0.00000000000000 0.00000000000000 30.974 > 109 111 P 0.00000000000000 0.50000000000000 0.00000000000000 30.974 > 109 112 P 0.50000000000000 0.50000000000000 0.00000000000000 30.974 > 109 113 P 0.00000000000000 0.00000000000000 0.33333333333333 30.974 > 109 114 P 0.50000000000000 0.00000000000000 0.33333333333333 30.974 > 109 115 P 0.00000000000000 0.50000000000000 0.33333333333333 30.974 > 109 116 P 0.50000000000000 0.50000000000000 0.33333333333333 30.974 > 109 117 P 0.00000000000000 0.00000000000000 0.66666666666667 30.974 > 109 118 P 0.50000000000000 0.00000000000000 0.66666666666667 30.974 > 109 119 P 0.00000000000000 0.50000000000000 0.66666666666667 30.974 > 109 120 P 0.50000000000000 0.50000000000000 0.66666666666667 30.974 > 109 121 I 0.25000000000000 0.00000000000000 0.13284433867796 126.904 > 121 122 I 0.75000000000000 0.00000000000000 0.13284433867796 126.904 > 121 123 I 0.25000000000000 0.50000000000000 0.13284433867796 126.904 > 121 124 I 0.75000000000000 0.50000000000000 0.13284433867796 126.904 > 121 125 I 0.25000000000000 0.00000000000000 0.46617767201130 126.904 > 121 126 I 0.75000000000000 0.00000000000000 0.46617767201130 126.904 > 121 127 I 0.25000000000000 0.50000000000000 0.46617767201130 126.904 > 121 128 I 0.75000000000000 0.50000000000000 0.46617767201130 126.904 > 121 129 I 0.25000000000000 0.00000000000000 0.79951100534463 126.904 > 121 130 I 0.75000000000000 0.00000000000000 0.79951100534463 126.904 > 121 131 I 0.25000000000000 0.50000000000000 0.79951100534463 126.904 > 121 132 I 0.75000000000000 0.50000000000000 0.79951100534463 126.904 > 121 133 I 0.00000000000000 0.25000000000000 0.20048899465537 126.904 > 133 134 I 0.50000000000000 0.25000000000000 0.20048899465537 126.904 > 133 135 I 0.00000000000000 0.75000000000000 0.20048899465537 126.904 > 133 136 I 0.50000000000000 0.75000000000000 0.20048899465537 126.904 > 133 137 I 0.00000000000000 0.25000000000000 0.53382232798870 126.904 > 133 138 I 0.50000000000000 0.25000000000000 0.53382232798870 126.904 > 133 139 I 0.00000000000000 0.75000000000000 0.53382232798870 126.904 > 133 140 I 0.50000000000000 0.75000000000000 0.53382232798870 126.904 > 133 141 I 0.00000000000000 0.25000000000000 0.86715566132204 126.904 > 133 142 I 0.50000000000000 0.25000000000000 0.86715566132204 126.904 > 133 143 I 0.00000000000000 0.75000000000000 0.86715566132204 126.904 > 133 144 I 0.50000000000000 0.75000000000000 0.86715566132204 126.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0711266 0.0000000 0.0000000 0.0000000 5.0711266 0.0000000 0.0000000 0.0000000 5.3646698 -------------------------- Born effective charges -------------------------- 1 H 0.4009247 0.0000000 0.5883376 0.0000000 -0.2361515 0.0000000 0.5429935 0.0000000 0.3125347 2 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 0.5883376 0.0000000 0.5429935 0.3125347 3 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 -0.5883376 0.0000000 -0.5429935 0.3125347 4 H 0.4009247 0.0000000 -0.5883376 0.0000000 -0.2361515 0.0000000 -0.5429935 0.0000000 0.3125347 5 H 0.4009247 0.0000000 -0.5883376 0.0000000 -0.2361515 0.0000000 -0.5429935 0.0000000 0.3125347 6 H 0.4009247 0.0000000 0.5883376 0.0000000 -0.2361515 0.0000000 0.5429935 0.0000000 0.3125347 7 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 -0.5883376 0.0000000 -0.5429935 0.3125347 8 H -0.2361515 0.0000000 0.0000000 0.0000000 0.4009247 0.5883376 0.0000000 0.5429935 0.3125347 9 P 1.2652384 0.0000000 0.0000000 0.0000000 1.2652384 0.0000000 0.0000000 0.0000000 0.5678162 10 P 1.2652384 0.0000000 0.0000000 0.0000000 1.2652384 0.0000000 0.0000000 0.0000000 0.5678162 11 I -1.5947848 0.0000000 0.0000000 0.0000000 -1.5947848 0.0000000 0.0000000 0.0000000 -1.8179550 12 I -1.5947848 0.0000000 0.0000000 0.0000000 -1.5947848 0.0000000 0.0000000 0.0000000 -1.8179550 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) 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 ... [ 8 8 11 ] 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: 0.76, Number of G-points: 307, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 -0.000) 0.000 1.316 ( -0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 -0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 -0.000 -0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 11.493 ( 0.000 0.000 0.000) 0.000 11.651 ( 0.000 -0.000 0.000) 0.000 11.651 ( 0.000 0.000 0.000) 0.000 11.824 ( 0.000 0.000 0.000) 0.000 11.824 ( -0.000 0.000 0.000) 0.000 12.039 ( 0.000 0.000 0.000) 0.000 24.916 ( 0.000 -0.000 0.000) 0.000 24.916 ( 0.000 0.000 0.000) 0.000 25.073 ( -0.000 0.000 0.000) 0.000 25.073 ( -0.000 0.000 0.000) 0.000 25.823 ( -0.000 0.000 0.000) 0.000 26.461 ( 0.000 0.000 0.000) 0.000 29.733 ( 0.000 0.000 0.000) 0.000 30.251 ( 0.000 0.000 0.000) 0.000 30.298 ( 0.000 0.000 0.000) 0.000 30.602 ( 0.000 0.000 0.000) 0.000 65.602 ( -0.000 0.000 0.000) 0.000 65.961 ( 0.000 0.000 0.000) 0.000 67.396 ( 0.000 0.000 0.000) 0.000 67.465 ( 0.000 0.000 0.000) 0.000 67.465 ( 0.000 0.000 0.000) 0.000 67.552 ( 0.000 0.000 0.000) 0.000 67.552 ( -0.000 0.000 0.000) 0.000 68.716 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 13.023 0.000 0.000) 13.023 0.474 ( 22.816 0.000 0.000) 22.816 0.684 ( 32.179 0.000 0.000) 32.179 1.293 ( -2.235 0.000 0.000) 2.235 1.474 ( 13.901 0.000 0.000) 13.901 2.064 ( -0.704 0.000 0.000) 0.704 3.243 ( 1.049 0.000 0.000) 1.049 3.462 ( -0.654 0.000 0.000) 0.654 3.480 ( 1.219 0.000 0.000) 1.219 3.502 ( 0.988 0.000 0.000) 0.988 4.081 ( -0.799 0.000 0.000) 0.799 4.674 ( -5.090 0.000 0.000) 5.090 11.477 ( -1.347 0.000 0.000) 1.347 11.630 ( -1.959 0.000 0.000) 1.959 11.664 ( 1.232 0.000 0.000) 1.232 11.836 ( 1.029 0.000 0.000) 1.029 11.917 ( -0.745 0.000 0.000) 0.745 12.028 ( -1.090 0.000 0.000) 1.090 24.918 ( 0.226 0.000 0.000) 0.226 24.975 ( 5.533 0.000 0.000) 5.533 25.063 ( -0.876 0.000 0.000) 0.876 25.644 ( -4.294 0.000 0.000) 4.294 25.899 ( 4.865 0.000 0.000) 4.865 26.422 ( -3.656 0.000 0.000) 3.656 29.754 ( 2.041 0.000 0.000) 2.041 30.232 ( -1.780 0.000 0.000) 1.780 30.300 ( 0.256 0.000 0.000) 0.256 30.581 ( -1.946 0.000 0.000) 1.946 65.637 ( 3.292 0.000 0.000) 3.292 65.974 ( 1.157 0.000 0.000) 1.157 67.388 ( -0.627 0.000 0.000) 0.627 67.469 ( 0.439 0.000 0.000) 0.439 67.541 ( -1.111 0.000 0.000) 1.111 67.550 ( -0.203 0.000 0.000) 0.203 68.059 ( 1.250 0.000 0.000) 1.250 68.676 ( -3.810 0.000 0.000) 3.810 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 11.921 0.000 0.000) 11.921 0.931 ( 21.269 0.000 0.000) 21.269 1.224 ( -4.425 0.000 0.000) 4.425 1.300 ( 26.919 0.000 0.000) 26.919 1.804 ( 16.052 0.000 0.000) 16.052 2.030 ( -2.789 0.000 0.000) 2.789 3.273 ( 1.872 0.000 0.000) 1.872 3.442 ( -1.307 0.000 0.000) 1.307 3.525 ( 3.281 0.000 0.000) 3.281 3.535 ( 2.246 0.000 0.000) 2.246 4.050 ( -2.200 0.000 0.000) 2.200 4.522 ( -9.524 0.000 0.000) 9.524 11.448 ( -1.291 0.000 0.000) 1.291 11.575 ( -3.205 0.000 0.000) 3.205 11.700 ( 2.180 0.000 0.000) 2.180 11.862 ( 1.424 0.000 0.000) 1.424 11.894 ( -1.494 0.000 0.000) 1.494 11.998 ( -1.697 0.000 0.000) 1.697 24.926 ( 0.587 0.000 0.000) 0.587 25.038 ( -1.499 0.000 0.000) 1.499 25.129 ( 8.836 0.000 0.000) 8.836 25.570 ( -2.780 0.000 0.000) 2.780 25.986 ( 3.396 0.000 0.000) 3.396 26.320 ( -5.989 0.000 0.000) 5.989 29.814 ( 3.686 0.000 0.000) 3.686 30.179 ( -3.323 0.000 0.000) 3.323 30.310 ( 0.850 0.000 0.000) 0.850 30.526 ( -3.249 0.000 0.000) 3.249 65.729 ( 5.435 0.000 0.000) 5.435 65.999 ( 0.944 0.000 0.000) 0.944 67.376 ( -0.409 0.000 0.000) 0.409 67.482 ( 0.758 0.000 0.000) 0.758 67.507 ( -2.078 0.000 0.000) 2.078 67.544 ( -0.424 0.000 0.000) 0.424 68.099 ( 2.726 0.000 0.000) 2.726 68.568 ( -6.406 0.000 0.000) 6.406 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 10.349 0.000 0.000) 10.349 1.111 ( -6.527 0.000 0.000) 6.527 1.338 ( 17.888 0.000 0.000) 17.888 1.734 ( 11.108 0.000 0.000) 11.108 1.967 ( -0.304 0.000 0.000) 0.304 2.063 ( 7.720 0.000 0.000) 7.720 3.317 ( 2.301 0.000 0.000) 2.301 3.408 ( -1.898 0.000 0.000) 1.898 3.595 ( 3.446 0.000 0.000) 3.446 3.614 ( 4.673 0.000 0.000) 4.673 4.005 ( -1.162 0.000 0.000) 1.162 4.295 ( -11.902 0.000 0.000) 11.902 11.433 ( 0.063 0.000 0.000) 0.063 11.507 ( -3.172 0.000 0.000) 3.172 11.750 ( 2.655 0.000 0.000) 2.655 11.856 ( -2.173 0.000 0.000) 2.173 11.893 ( 1.530 0.000 0.000) 1.530 11.961 ( -1.799 0.000 0.000) 1.799 24.943 ( 1.075 0.000 0.000) 1.075 25.004 ( -1.715 0.000 0.000) 1.715 25.313 ( 8.459 0.000 0.000) 8.459 25.523 ( -2.236 0.000 0.000) 2.236 26.040 ( 2.117 0.000 0.000) 2.117 26.192 ( -5.890 0.000 0.000) 5.890 29.901 ( 4.672 0.000 0.000) 4.672 30.098 ( -4.420 0.000 0.000) 4.420 30.338 ( 1.837 0.000 0.000) 1.837 30.455 ( -3.540 0.000 0.000) 3.540 65.847 ( 5.652 0.000 0.000) 5.652 66.000 ( -1.093 0.000 0.000) 1.093 67.378 ( 0.784 0.000 0.000) 0.784 67.459 ( -2.551 0.000 0.000) 2.551 67.499 ( 0.888 0.000 0.000) 0.888 67.533 ( -0.651 0.000 0.000) 0.651 68.173 ( 4.511 0.000 0.000) 4.511 68.425 ( -7.155 0.000 0.000) 7.155 ======================= Grid point 4 (5/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -8.515 0.000 0.000) 8.515 0.956 ( 8.515 0.000 0.000) 8.515 1.653 ( -12.171 0.000 0.000) 12.171 1.653 ( 12.171 0.000 0.000) 12.171 2.090 ( -4.988 0.000 0.000) 4.988 2.090 ( 4.988 0.000 0.000) 4.988 3.365 ( -2.282 0.000 0.000) 2.282 3.365 ( 2.282 0.000 0.000) 2.282 3.656 ( -1.378 0.000 0.000) 1.378 3.656 ( 1.378 0.000 0.000) 1.378 4.071 ( -8.314 0.000 0.000) 8.314 4.071 ( 8.314 0.000 0.000) 8.314 11.453 ( -1.885 0.000 0.000) 1.885 11.453 ( 1.885 0.000 0.000) 1.885 11.806 ( -2.619 0.000 0.000) 2.619 11.806 ( 2.619 0.000 0.000) 2.619 11.925 ( -1.664 0.000 0.000) 1.664 11.925 ( 1.664 0.000 0.000) 1.664 24.971 ( -1.524 0.000 0.000) 1.524 24.971 ( 1.524 0.000 0.000) 1.524 25.454 ( -4.938 0.000 0.000) 4.938 25.454 ( 4.938 0.000 0.000) 4.938 26.093 ( -3.532 0.000 0.000) 3.532 26.093 ( 3.532 0.000 0.000) 3.532 30.001 ( -4.906 0.000 0.000) 4.906 30.001 ( 4.906 0.000 0.000) 4.906 30.387 ( -2.912 0.000 0.000) 2.912 30.387 ( 2.912 0.000 0.000) 2.912 65.948 ( -3.878 0.000 0.000) 3.878 65.948 ( 3.878 0.000 0.000) 3.878 67.409 ( -2.091 0.000 0.000) 2.091 67.409 ( 2.091 0.000 0.000) 2.091 67.517 ( -0.832 0.000 0.000) 0.832 67.517 ( 0.832 0.000 0.000) 0.832 68.285 ( -6.257 0.000 0.000) 6.257 68.285 ( 6.257 0.000 0.000) 6.257 ======================= Grid point 10 (6/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 15.216 15.216 0.000) 21.518 0.668 ( 15.920 15.920 0.000) 22.514 0.816 ( 19.019 19.019 0.000) 26.897 1.447 ( 5.428 5.428 0.000) 7.676 1.457 ( 6.338 6.338 0.000) 8.964 2.062 ( -0.341 -0.341 0.000) 0.482 3.060 ( -5.722 -5.722 0.000) 8.093 3.418 ( -2.515 -2.515 0.000) 3.557 3.525 ( 2.578 2.578 0.000) 3.645 3.579 ( 2.120 2.120 0.000) 2.998 4.082 ( 0.014 0.014 0.000) 0.020 4.705 ( -1.075 -1.075 0.000) 1.520 11.463 ( -1.209 -1.209 0.000) 1.710 11.634 ( -0.784 -0.784 0.000) 1.109 11.654 ( 0.130 0.130 0.000) 0.184 11.829 ( 0.025 0.025 0.000) 0.036 11.934 ( 0.462 0.462 0.000) 0.654 12.016 ( -1.027 -1.027 0.000) 1.452 24.931 ( 0.740 0.740 0.000) 1.047 25.011 ( -2.237 -2.237 0.000) 3.164 25.027 ( 5.247 5.247 0.000) 7.420 25.711 ( 0.004 0.004 0.000) 0.006 25.882 ( 2.257 2.257 0.000) 3.192 26.385 ( -3.528 -3.528 0.000) 4.989 29.773 ( 1.815 1.815 0.000) 2.566 30.218 ( -1.532 -1.532 0.000) 2.166 30.302 ( 0.281 0.281 0.000) 0.397 30.562 ( -1.794 -1.794 0.000) 2.537 65.671 ( 3.249 3.249 0.000) 4.594 65.988 ( 1.282 1.282 0.000) 1.813 67.317 ( -1.765 -1.765 0.000) 2.497 67.533 ( -0.860 -0.860 0.000) 1.216 67.544 ( -0.559 -0.559 0.000) 0.790 67.551 ( 1.989 1.989 0.000) 2.813 68.050 ( 0.109 0.109 0.000) 0.154 68.634 ( -3.921 -3.921 0.000) 5.545 ======================= Grid point 11 (7/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 7.850 22.306 0.000) 23.647 1.035 ( 18.363 9.677 0.000) 20.757 1.344 ( 25.616 4.514 0.000) 26.011 1.389 ( -3.763 14.122 0.000) 14.615 1.782 ( 16.139 -1.909 0.000) 16.252 2.038 ( -2.285 0.649 0.000) 2.376 3.043 ( 2.560 -13.300 0.000) 13.544 3.365 ( -2.664 -5.030 0.000) 5.692 3.581 ( 2.852 3.017 0.000) 4.152 3.602 ( 0.686 2.208 0.000) 2.312 4.079 ( -0.261 2.582 0.000) 2.595 4.607 ( -7.743 4.931 0.000) 9.180 11.437 ( -1.056 -0.849 0.000) 1.355 11.585 ( -3.212 0.854 0.000) 3.323 11.684 ( 2.149 -1.494 0.000) 2.617 11.833 ( 0.091 -1.426 0.000) 1.429 11.932 ( -0.369 2.014 0.000) 2.048 11.990 ( -1.441 -0.691 0.000) 1.598 24.945 ( 0.724 1.552 0.000) 1.712 24.987 ( -0.441 -3.075 0.000) 3.106 25.179 ( 8.916 4.890 0.000) 10.169 25.655 ( -3.393 5.700 0.000) 6.634 25.964 ( 3.810 -1.488 0.000) 4.090 26.286 ( -5.755 -3.170 0.000) 6.570 29.827 ( 3.321 1.219 0.000) 3.537 30.169 ( -3.169 -1.083 0.000) 3.348 30.313 ( 0.841 0.297 0.000) 0.892 30.512 ( -2.975 -1.365 0.000) 3.273 65.763 ( 5.357 3.129 0.000) 6.204 66.017 ( 1.169 1.646 0.000) 2.019 67.312 ( 0.824 -3.047 0.000) 3.156 67.503 ( -2.008 -0.398 0.000) 2.047 67.531 ( -0.606 -1.241 0.000) 1.381 67.553 ( -0.965 3.480 0.000) 3.611 68.074 ( 2.133 -1.941 0.000) 2.884 68.524 ( -6.517 -4.140 0.000) 7.721 ======================= Grid point 12 (8/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 7.763 18.974 0.000) 20.500 1.266 ( -3.717 13.081 0.000) 13.599 1.424 ( 14.463 8.244 0.000) 16.648 1.767 ( 11.676 3.148 0.000) 12.093 1.979 ( -0.802 1.281 0.000) 1.511 2.047 ( 8.254 -1.323 0.000) 8.360 3.125 ( 4.819 -13.159 0.000) 14.013 3.304 ( -3.333 -7.542 0.000) 8.245 3.620 ( 1.168 0.504 0.000) 1.272 3.635 ( 1.964 0.639 0.000) 2.065 4.091 ( 2.313 7.068 0.000) 7.437 4.411 ( -10.591 8.253 0.000) 13.426 11.429 ( 0.364 -0.338 0.000) 0.497 11.514 ( -3.380 0.713 0.000) 3.454 11.734 ( 2.582 -1.692 0.000) 3.087 11.823 ( -1.188 -2.147 0.000) 2.454 11.928 ( 0.132 2.233 0.000) 2.237 11.961 ( -1.285 0.083 0.000) 1.288 24.961 ( 0.759 1.599 0.000) 1.770 24.982 ( -0.212 -1.363 0.000) 1.380 25.367 ( 8.639 4.952 0.000) 9.958 25.592 ( -2.946 5.643 0.000) 6.365 26.023 ( 2.113 -1.572 0.000) 2.634 26.164 ( -5.577 -2.635 0.000) 6.169 29.906 ( 4.300 0.469 0.000) 4.326 30.092 ( -4.237 -0.697 0.000) 4.294 30.339 ( 1.718 0.172 0.000) 1.726 30.446 ( -3.221 -0.769 0.000) 3.311 65.878 ( 5.529 2.932 0.000) 6.259 66.023 ( -0.842 2.150 0.000) 2.309 67.343 ( 2.048 -2.399 0.000) 3.154 67.453 ( -2.785 -0.587 0.000) 2.846 67.520 ( -0.375 -1.134 0.000) 1.195 67.531 ( -0.968 1.913 0.000) 2.144 68.138 ( 4.088 -3.163 0.000) 5.169 68.380 ( -7.123 -4.210 0.000) 8.275 ======================= Grid point 13 (9/90) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -6.864 16.090 0.000) 17.493 1.145 ( 6.864 16.090 0.000) 17.493 1.704 ( -11.081 4.773 0.000) 12.065 1.704 ( 11.081 4.773 0.000) 12.065 2.089 ( -4.248 0.010 0.000) 4.248 2.089 ( 4.248 0.010 0.000) 4.248 3.224 ( -4.489 -10.429 0.000) 11.354 3.224 ( 4.489 -10.429 0.000) 11.354 3.645 ( -0.881 -1.107 0.000) 1.415 3.645 ( 0.881 -1.107 0.000) 1.415 4.204 ( -8.595 9.749 0.000) 12.997 4.204 ( 8.595 9.749 0.000) 12.997 11.455 ( -2.190 0.235 0.000) 2.203 11.455 ( 2.190 0.235 0.000) 2.203 11.785 ( -2.296 -1.943 0.000) 3.008 11.785 ( 2.296 -1.943 0.000) 3.008 11.939 ( -0.843 1.204 0.000) 1.470 11.939 ( 0.843 1.204 0.000) 1.470 24.974 ( -0.534 0.606 0.000) 0.807 24.974 ( 0.534 0.606 0.000) 0.807 25.513 ( -5.282 5.184 0.000) 7.401 25.513 ( 5.282 5.184 0.000) 7.401 26.072 ( -3.223 -2.003 0.000) 3.795 26.072 ( 3.223 -2.003 0.000) 3.795 29.999 ( -4.627 -0.204 0.000) 4.631 29.999 ( 4.627 -0.204 0.000) 4.631 30.385 ( -2.659 -0.197 0.000) 2.666 30.385 ( 2.659 -0.197 0.000) 2.666 65.976 ( -3.683 2.614 0.000) 4.517 65.976 ( 3.683 2.614 0.000) 4.517 67.394 ( -2.804 -1.327 0.000) 3.102 67.394 ( 2.804 -1.327 0.000) 3.102 67.518 ( -0.218 -0.038 0.000) 0.222 67.518 ( 0.218 -0.038 0.000) 0.222 68.242 ( -6.013 -3.907 0.000) 7.171 68.242 ( 6.013 -3.907 0.000) 7.171 ======================= Grid point 20 (10/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 12.879 12.879 0.000) 18.214 1.290 ( 13.892 13.892 0.000) 19.646 1.535 ( 15.453 15.453 0.000) 21.853 1.672 ( 4.745 4.745 0.000) 6.710 1.779 ( 8.601 8.601 0.000) 12.163 2.045 ( -0.398 -0.398 0.000) 0.562 2.876 ( -2.543 -2.543 0.000) 3.596 3.262 ( -4.949 -4.949 0.000) 6.999 3.616 ( -0.237 -0.237 0.000) 0.335 3.623 ( 1.042 1.042 0.000) 1.474 4.147 ( 3.955 3.955 0.000) 5.593 4.639 ( -2.052 -2.052 0.000) 2.901 11.421 ( -0.465 -0.465 0.000) 0.658 11.595 ( -0.989 -0.989 0.000) 1.399 11.653 ( -0.412 -0.412 0.000) 0.583 11.807 ( -1.308 -1.308 0.000) 1.850 11.961 ( 0.795 0.795 0.000) 1.124 11.976 ( -0.564 -0.564 0.000) 0.797 24.955 ( 0.047 0.047 0.000) 0.066 24.979 ( 1.565 1.565 0.000) 2.213 25.321 ( 8.473 8.473 0.000) 11.982 25.728 ( 0.864 0.864 0.000) 1.222 25.957 ( 0.957 0.957 0.000) 1.353 26.197 ( -5.120 -5.120 0.000) 7.240 29.863 ( 2.320 2.320 0.000) 3.281 30.132 ( -2.544 -2.544 0.000) 3.597 30.324 ( 0.746 0.746 0.000) 1.055 30.474 ( -2.216 -2.216 0.000) 3.134 65.850 ( 5.129 5.129 0.000) 7.253 66.057 ( 1.876 1.876 0.000) 2.654 67.281 ( -0.028 -0.028 0.000) 0.040 67.492 ( -2.042 -2.042 0.000) 2.888 67.495 ( -0.782 -0.782 0.000) 1.105 67.584 ( -0.421 -0.421 0.000) 0.596 68.044 ( -0.511 -0.511 0.000) 0.722 68.409 ( -6.683 -6.683 0.000) 9.451 ======================= Grid point 21 (11/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 5.919 17.897 0.000) 18.851 1.541 ( 6.219 12.016 0.000) 13.530 1.662 ( 2.774 13.079 0.000) 13.370 1.864 ( 11.140 6.485 0.000) 12.890 2.018 ( -0.616 2.288 0.000) 2.369 2.028 ( 9.426 0.340 0.000) 9.433 2.909 ( 4.686 -6.627 0.000) 8.117 3.156 ( -5.504 -6.460 0.000) 8.487 3.608 ( -0.277 -1.306 0.000) 1.335 3.627 ( -0.544 -1.292 0.000) 1.402 4.244 ( 5.622 7.071 0.000) 9.033 4.540 ( -6.943 3.331 0.000) 7.701 11.426 ( 1.066 0.289 0.000) 1.105 11.537 ( -3.638 1.425 0.000) 3.907 11.680 ( 2.190 -3.456 0.000) 4.092 11.774 ( -1.934 -2.662 0.000) 3.291 11.969 ( -0.111 0.673 0.000) 0.682 11.969 ( 0.119 1.620 0.000) 1.625 24.976 ( 1.536 0.984 0.000) 1.824 25.004 ( 0.675 2.351 0.000) 2.446 25.501 ( 8.312 7.609 0.000) 11.269 25.710 ( -2.084 4.980 0.000) 5.399 25.984 ( 1.296 -1.934 0.000) 2.328 26.091 ( -4.763 -4.228 0.000) 6.369 29.921 ( 3.201 0.955 0.000) 3.341 30.068 ( -3.509 -1.615 0.000) 3.863 30.345 ( 1.354 0.417 0.000) 1.417 30.425 ( -2.371 -1.202 0.000) 2.658 65.960 ( 5.146 4.719 0.000) 6.982 66.079 ( -0.023 2.957 0.000) 2.957 67.304 ( 2.103 -1.116 0.000) 2.380 67.432 ( -3.335 -1.583 0.000) 3.692 67.493 ( 0.356 -1.202 0.000) 1.254 67.552 ( -2.133 0.039 0.000) 2.133 68.062 ( 2.336 -3.605 0.000) 4.295 68.265 ( -6.871 -6.513 0.000) 9.467 ======================= Grid point 22 (12/90) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -4.485 16.605 0.000) 17.200 1.507 ( 4.485 16.605 0.000) 17.200 1.832 ( -8.270 7.057 0.000) 10.872 1.832 ( 8.270 7.057 0.000) 10.872 2.104 ( -2.386 1.987 0.000) 3.105 2.104 ( 2.386 1.987 0.000) 3.105 3.031 ( -6.458 -7.326 0.000) 9.766 3.031 ( 6.458 -7.326 0.000) 9.766 3.612 ( -0.621 -2.075 0.000) 2.166 3.612 ( 0.621 -2.075 0.000) 2.166 4.383 ( -7.658 6.746 0.000) 10.206 4.383 ( 7.658 6.746 0.000) 10.206 11.467 ( -2.843 1.027 0.000) 3.023 11.467 ( 2.843 1.027 0.000) 3.023 11.728 ( -2.393 -3.489 0.000) 4.231 11.728 ( 2.393 -3.489 0.000) 4.231 11.969 ( -0.070 1.558 0.000) 1.559 11.969 ( 0.070 1.558 0.000) 1.559 25.003 ( -0.788 2.120 0.000) 2.262 25.003 ( 0.788 2.120 0.000) 2.262 25.641 ( -4.940 6.582 0.000) 8.229 25.641 ( 4.940 6.582 0.000) 8.229 26.017 ( -2.344 -3.187 0.000) 3.956 26.017 ( 2.344 -3.187 0.000) 3.956 29.993 ( -3.685 -0.434 0.000) 3.710 29.993 ( 3.685 -0.434 0.000) 3.710 30.380 ( -1.982 -0.249 0.000) 1.997 30.380 ( 1.982 -0.249 0.000) 1.997 66.048 ( -3.050 4.008 0.000) 5.036 66.048 ( 3.050 4.008 0.000) 5.036 67.362 ( -3.286 -1.638 0.000) 3.671 67.362 ( 3.286 -1.638 0.000) 3.671 67.512 ( -1.529 -0.514 0.000) 1.614 67.512 ( 1.529 -0.514 0.000) 1.614 68.139 ( -5.082 -5.595 0.000) 7.558 68.139 ( 5.082 -5.595 0.000) 7.558 ======================= Grid point 30 (13/90) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 7.423 7.423 0.000) 10.497 1.738 ( 5.656 5.656 0.000) 7.999 1.847 ( 5.380 5.380 0.000) 7.609 1.996 ( 2.436 2.436 0.000) 3.446 2.090 ( 6.597 6.597 0.000) 9.329 2.110 ( 6.833 6.833 0.000) 9.663 2.858 ( 1.194 1.194 0.000) 1.689 3.037 ( -5.368 -5.368 0.000) 7.592 3.578 ( -1.310 -1.310 0.000) 1.852 3.592 ( -1.809 -1.809 0.000) 2.559 4.372 ( 5.479 5.479 0.000) 7.749 4.548 ( -2.094 -2.094 0.000) 2.962 11.447 ( 1.805 1.805 0.000) 2.553 11.560 ( -0.617 -0.617 0.000) 0.872 11.614 ( -1.223 -1.223 0.000) 1.729 11.713 ( -3.148 -3.148 0.000) 4.453 11.985 ( 0.784 0.784 0.000) 1.109 11.993 ( 0.650 0.650 0.000) 0.920 25.014 ( 2.319 2.319 0.000) 3.280 25.046 ( 1.426 1.426 0.000) 2.017 25.655 ( 6.753 6.753 0.000) 9.550 25.776 ( 1.240 1.240 0.000) 1.754 25.953 ( -0.905 -0.905 0.000) 1.280 26.005 ( -3.727 -3.727 0.000) 5.270 29.946 ( 1.526 1.526 0.000) 2.158 30.028 ( -2.169 -2.169 0.000) 3.067 30.357 ( 0.729 0.729 0.000) 1.030 30.399 ( -1.257 -1.257 0.000) 1.777 66.058 ( 4.398 4.398 0.000) 6.220 66.128 ( 1.419 1.419 0.000) 2.007 67.300 ( 0.672 0.672 0.000) 0.950 67.385 ( -2.738 -2.738 0.000) 3.873 67.482 ( 0.234 0.234 0.000) 0.331 67.535 ( -1.533 -1.533 0.000) 2.169 68.012 ( -0.877 -0.877 0.000) 1.241 68.131 ( -6.005 -6.005 0.000) 8.492 ======================= Grid point 31 (14/90) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -2.397 6.753 0.000) 7.165 1.754 ( 2.397 6.753 0.000) 7.165 1.960 ( -4.539 4.575 0.000) 6.445 1.960 ( 4.539 4.575 0.000) 6.445 2.192 ( -0.625 6.049 0.000) 6.081 2.192 ( 0.625 6.049 0.000) 6.081 2.929 ( -4.914 -2.863 0.000) 5.688 2.929 ( 4.914 -2.863 0.000) 5.688 3.566 ( -0.367 -2.035 0.000) 2.068 3.566 ( 0.367 -2.035 0.000) 2.068 4.475 ( -4.521 2.487 0.000) 5.160 4.475 ( 4.521 2.487 0.000) 5.160 11.501 ( -3.312 2.264 0.000) 4.012 11.501 ( 3.312 2.264 0.000) 4.012 11.649 ( -2.939 -4.020 0.000) 4.980 11.649 ( 2.939 -4.020 0.000) 4.980 11.996 ( -0.241 0.999 0.000) 1.027 11.996 ( 0.241 0.999 0.000) 1.027 25.052 ( -0.925 2.248 0.000) 2.431 25.052 ( 0.925 2.248 0.000) 2.431 25.759 ( -2.966 4.372 0.000) 5.283 25.759 ( 2.966 4.372 0.000) 5.283 25.953 ( -1.137 -2.624 0.000) 2.860 25.953 ( 1.137 -2.624 0.000) 2.860 29.983 ( -2.055 -0.391 0.000) 2.092 29.983 ( 2.055 -0.391 0.000) 2.092 30.375 ( -1.047 -0.164 0.000) 1.060 30.375 ( 1.047 -0.164 0.000) 1.060 66.125 ( -1.820 3.106 0.000) 3.600 66.125 ( 1.820 3.106 0.000) 3.600 67.331 ( -2.271 -1.215 0.000) 2.576 67.331 ( 2.271 -1.215 0.000) 2.576 67.501 ( -1.469 -0.470 0.000) 1.542 67.501 ( 1.469 -0.470 0.000) 1.542 68.034 ( -3.079 -4.053 0.000) 5.090 68.034 ( 3.079 -4.053 0.000) 5.090 ======================= Grid point 44 (15/90) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 4.498 ( 0.000 0.000 0.000) 0.000 4.498 ( 0.000 0.000 0.000) 0.000 11.547 ( -0.000 -0.000 0.000) 0.000 11.547 ( 0.000 0.000 0.000) 0.000 11.583 ( 0.000 0.000 0.000) 0.000 11.583 ( 0.000 0.000 0.000) 0.000 12.007 ( 0.000 0.000 0.000) 0.000 12.007 ( 0.000 0.000 0.000) 0.000 25.078 ( 0.000 0.000 0.000) 0.000 25.078 ( 0.000 0.000 0.000) 0.000 25.806 ( 0.000 0.000 0.000) 0.000 25.806 ( 0.000 0.000 0.000) 0.000 25.923 ( 0.000 0.000 0.000) 0.000 25.923 ( 0.000 0.000 0.000) 0.000 29.979 ( 0.000 0.000 0.000) 0.000 29.979 ( 0.000 0.000 0.000) 0.000 30.374 ( 0.000 0.000 0.000) 0.000 30.374 ( 0.000 0.000 0.000) 0.000 66.160 ( 0.000 0.000 0.000) 0.000 66.160 ( 0.000 0.000 0.000) 0.000 67.317 ( 0.000 0.000 0.000) 0.000 67.317 ( 0.000 0.000 0.000) 0.000 67.496 ( 0.000 0.000 0.000) 0.000 67.496 ( 0.000 0.000 0.000) 0.000 67.990 ( 0.000 0.000 0.000) 0.000 67.990 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/90) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.000 0.000 23.022) 23.022 0.475 ( 0.000 0.000 23.022) 23.022 0.651 ( 0.000 -0.000 31.520) 31.520 1.378 ( 0.000 0.000 5.890) 5.890 1.378 ( 0.000 0.000 5.890) 5.890 2.085 ( 0.000 0.000 1.434) 1.434 3.216 ( 0.000 0.000 -1.513) 1.513 3.216 ( 0.000 0.000 -1.513) 1.513 3.468 ( -0.000 -0.000 -0.052) 0.052 3.468 ( -0.000 0.000 -0.052) 0.052 3.519 ( 0.000 0.000 2.553) 2.553 5.385 ( 0.000 0.000 -3.068) 3.068 11.484 ( 0.000 0.000 -0.903) 0.903 11.650 ( -0.000 -0.000 -0.063) 0.063 11.650 ( 0.000 0.000 -0.063) 0.063 11.824 ( -0.000 0.000 -0.011) 0.011 11.824 ( 0.000 0.000 -0.011) 0.011 12.026 ( 0.000 0.000 -1.234) 1.234 24.922 ( 0.000 0.000 0.708) 0.708 24.922 ( 0.000 0.000 0.708) 0.708 25.107 ( -0.000 0.000 3.116) 3.116 25.107 ( 0.000 0.000 3.116) 3.116 25.823 ( 0.000 0.000 -0.002) 0.002 26.522 ( -0.000 -0.000 -2.180) 2.180 29.734 ( 0.000 0.000 0.131) 0.131 30.248 ( 0.000 0.000 -0.226) 0.226 30.279 ( 0.000 0.000 -1.825) 1.825 30.594 ( 0.000 0.000 -0.790) 0.790 65.622 ( 0.000 0.000 1.905) 1.905 66.051 ( -0.000 -0.000 8.725) 8.725 67.396 ( 0.000 0.000 -0.015) 0.015 67.457 ( 0.000 0.000 -0.776) 0.776 67.457 ( 0.000 0.000 -0.776) 0.776 67.539 ( 0.000 0.000 -1.239) 1.239 67.539 ( 0.000 0.000 -1.239) 1.239 69.656 ( 0.000 0.000 -8.522) 8.522 ======================= Grid point 82 (17/90) ======================= q-point: ( 0.12 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 12.739 0.000 10.506) 16.512 0.546 ( 6.330 0.000 19.826) 20.812 1.022 ( 23.070 0.000 22.664) 32.340 1.356 ( -2.078 0.000 6.036) 6.384 1.512 ( 11.898 0.000 3.630) 12.440 2.076 ( -0.965 0.000 1.162) 1.511 3.228 ( 1.079 0.000 -1.482) 1.834 3.441 ( 7.517 0.000 -10.261) 12.720 3.461 ( -0.725 0.000 -0.127) 0.736 3.475 ( 1.043 0.000 -0.428) 1.128 3.620 ( 10.256 0.000 -7.897) 12.944 5.083 ( -19.322 0.000 11.388) 22.429 11.471 ( -1.112 0.000 -0.649) 1.288 11.630 ( -1.882 0.000 0.013) 1.882 11.667 ( 1.348 0.000 0.142) 1.356 11.835 ( 1.003 0.000 -0.049) 1.004 11.869 ( 1.773 0.000 -2.443) 3.019 12.017 ( -0.900 0.000 -1.030) 1.368 24.926 ( 0.416 0.000 0.888) 0.981 24.982 ( 5.141 0.000 0.509) 5.166 25.097 ( -0.901 0.000 3.106) 3.234 25.367 ( 11.614 0.000 -12.234) 16.868 25.861 ( 3.812 0.000 -0.922) 3.922 26.456 ( -5.249 0.000 -0.139) 5.251 29.755 ( 2.031 0.000 0.121) 2.035 30.230 ( -1.760 0.000 -0.206) 1.772 30.281 ( 0.309 0.000 -1.770) 1.796 30.571 ( -2.031 0.000 -0.865) 2.208 65.655 ( 3.129 0.000 1.716) 3.569 66.054 ( 0.458 0.000 7.857) 7.870 67.379 ( -0.496 0.000 -0.403) 0.639 67.461 ( 0.411 0.000 -0.804) 0.903 67.530 ( -0.722 0.000 -1.136) 1.346 67.537 ( -0.195 0.000 -1.231) 1.247 67.710 ( 15.274 0.000 -10.652) 18.622 69.179 ( -27.922 0.000 14.084) 31.273 ======================= Grid point 83 (18/90) ======================= q-point: ( 0.25 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 8.671 0.000 14.876) 17.219 0.873 ( 21.471 0.000 -1.852) 21.551 1.293 ( -4.062 0.000 6.515) 7.678 1.484 ( 20.723 0.000 14.251) 25.150 1.801 ( 14.221 0.000 -0.228) 14.223 2.038 ( -2.703 0.000 0.706) 2.794 3.259 ( 1.941 0.000 -1.382) 2.383 3.439 ( -1.435 0.000 -0.334) 1.473 3.517 ( 3.208 0.000 -0.709) 3.286 3.534 ( 3.904 0.000 -1.062) 4.046 3.782 ( 4.425 0.000 -14.813) 15.460 4.717 ( -16.829 0.000 9.545) 19.347 11.446 ( -1.007 0.000 -0.106) 1.013 11.578 ( -3.079 0.000 0.216) 3.086 11.703 ( 2.116 0.000 0.247) 2.130 11.862 ( 1.448 0.000 -0.050) 1.449 11.876 ( -0.721 0.000 -1.398) 1.573 11.992 ( -1.457 0.000 -0.578) 1.567 24.940 ( 0.897 0.000 1.361) 1.629 25.071 ( -1.577 0.000 3.045) 3.429 25.122 ( 8.041 0.000 -0.665) 8.068 25.477 ( 1.334 0.000 -7.103) 7.228 25.951 ( 4.077 0.000 -2.280) 4.671 26.332 ( -6.590 0.000 0.287) 6.596 29.815 ( 3.668 0.000 0.094) 3.669 30.177 ( -3.290 0.000 -0.151) 3.293 30.294 ( 0.940 0.000 -1.621) 1.874 30.515 ( -3.280 0.000 -1.000) 3.429 65.744 ( 5.293 0.000 1.347) 5.461 66.062 ( 0.003 0.000 6.049) 6.049 67.373 ( -0.019 0.000 -0.031) 0.036 67.473 ( 0.711 0.000 -0.880) 1.131 67.505 ( -1.637 0.000 -0.312) 1.666 67.531 ( -0.405 0.000 -1.206) 1.272 67.962 ( 9.435 0.000 -7.972) 12.352 68.740 ( -15.831 0.000 9.591) 18.509 ======================= Grid point 84 (19/90) ======================= q-point: ( 0.38 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 8.564 0.000 11.294) 14.174 1.190 ( -5.877 0.000 7.434) 9.477 1.297 ( 18.902 0.000 -2.970) 19.134 1.790 ( 3.119 0.000 3.704) 4.843 1.968 ( 4.572 0.000 0.966) 4.673 2.069 ( 6.632 0.000 0.410) 6.644 3.305 ( 2.414 0.000 -1.198) 2.695 3.402 ( -2.052 0.000 -0.625) 2.145 3.590 ( 3.575 0.000 -1.111) 3.743 3.635 ( 4.810 0.000 2.503) 5.422 3.844 ( 3.871 0.000 -11.886) 12.500 4.369 ( -16.977 0.000 3.799) 17.397 11.437 ( 0.244 0.000 0.372) 0.445 11.512 ( -3.064 0.000 0.463) 3.099 11.752 ( 2.514 0.000 0.080) 2.516 11.848 ( -1.866 0.000 -0.652) 1.977 11.893 ( 1.562 0.000 0.020) 1.562 11.959 ( -1.641 0.000 -0.171) 1.649 24.963 ( 1.403 0.000 1.955) 2.407 25.035 ( -1.880 0.000 2.860) 3.422 25.290 ( 7.711 0.000 -2.201) 8.019 25.475 ( -1.247 0.000 -4.184) 4.366 26.020 ( 2.888 0.000 -1.616) 3.310 26.197 ( -6.212 0.000 0.114) 6.213 29.902 ( 4.646 0.000 0.050) 4.647 30.098 ( -4.383 0.000 -0.079) 4.384 30.323 ( 1.938 0.000 -1.425) 2.405 30.443 ( -3.587 0.000 -1.096) 3.751 65.861 ( 5.836 0.000 1.296) 5.979 66.042 ( -2.143 0.000 3.935) 4.481 67.383 ( 1.083 0.000 0.508) 1.196 67.464 ( -2.268 0.000 0.406) 2.304 67.489 ( 0.836 0.000 -0.980) 1.288 67.521 ( -0.619 0.000 -1.156) 1.311 68.129 ( 7.439 0.000 -3.052) 8.041 68.477 ( -10.531 0.000 3.642) 11.143 ======================= Grid point 85 (20/90) ======================= q-point: (-0.50 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -7.443 0.000 8.947) 11.638 1.053 ( 7.443 0.000 8.947) 11.638 1.632 ( -13.276 0.000 -1.887) 13.410 1.632 ( 13.276 0.000 -1.887) 13.410 2.106 ( -3.706 0.000 1.356) 3.946 2.106 ( 3.706 0.000 1.356) 3.946 3.356 ( -2.429 0.000 -0.933) 2.602 3.356 ( 2.429 0.000 -0.933) 2.602 3.656 ( -2.262 0.000 -0.525) 2.322 3.656 ( 2.262 0.000 -0.525) 2.322 4.037 ( -14.265 0.000 -2.798) 14.537 4.037 ( 14.265 0.000 -2.798) 14.537 11.459 ( -1.900 0.000 0.568) 1.983 11.459 ( 1.900 0.000 0.568) 1.983 11.803 ( -2.426 0.000 -0.223) 2.436 11.803 ( 2.426 0.000 -0.223) 2.436 11.926 ( -1.623 0.000 0.024) 1.623 11.926 ( 1.623 0.000 0.024) 1.623 24.996 ( -1.788 0.000 2.492) 3.067 24.996 ( 1.788 0.000 2.492) 3.067 25.419 ( -4.473 0.000 -3.291) 5.554 25.419 ( 4.473 0.000 -3.291) 5.554 26.088 ( -4.145 0.000 -0.495) 4.174 26.088 ( 4.145 0.000 -0.495) 4.174 30.001 ( -4.873 0.000 -0.008) 4.873 30.001 ( 4.873 0.000 -0.008) 4.873 30.374 ( -2.995 0.000 -1.235) 3.239 30.374 ( 2.995 0.000 -1.235) 3.239 65.972 ( -4.598 0.000 2.132) 5.069 65.972 ( 4.598 0.000 2.132) 5.069 67.417 ( -2.111 0.000 0.720) 2.230 67.417 ( 2.111 0.000 0.720) 2.230 67.506 ( -0.786 0.000 -1.079) 1.335 67.506 ( 0.786 0.000 -1.079) 1.335 68.287 ( -8.202 0.000 0.296) 8.207 68.287 ( 8.202 0.000 0.296) 8.207 ======================= Grid point 91 (21/90) ======================= q-point: ( 0.12 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 11.492 11.492 0.223) 16.254 0.783 ( 11.622 11.622 12.276) 20.515 1.182 ( 15.002 15.002 21.881) 30.477 1.489 ( 4.594 4.594 4.029) 7.645 1.493 ( 5.263 5.263 3.462) 8.209 2.071 ( -0.624 -0.624 0.860) 1.233 3.072 ( -5.053 -5.053 0.919) 7.205 3.407 ( -2.770 -2.770 -0.889) 4.017 3.524 ( 2.763 2.763 -0.284) 3.917 3.594 ( 1.908 1.908 1.417) 3.048 3.712 ( 9.991 9.991 -19.528) 24.104 4.960 ( -10.003 -10.003 10.347) 17.527 11.459 ( -1.000 -1.000 -0.423) 1.477 11.633 ( -0.784 -0.784 -0.067) 1.110 11.659 ( 0.189 0.189 0.340) 0.433 11.827 ( -0.025 -0.025 -0.160) 0.163 11.902 ( 1.588 1.588 -2.113) 3.083 12.008 ( -0.812 -0.812 -0.808) 1.404 24.932 ( 0.536 0.536 0.432) 0.872 25.034 ( 5.020 5.020 0.634) 7.128 25.047 ( -2.169 -2.169 3.239) 4.461 25.505 ( 6.886 6.886 -11.961) 15.424 25.877 ( 2.094 2.094 -0.443) 2.994 26.407 ( -4.325 -4.325 0.247) 6.122 29.774 ( 1.802 1.802 0.109) 2.550 30.215 ( -1.547 -1.547 -0.291) 2.207 30.284 ( 0.329 0.329 -1.720) 1.782 30.552 ( -1.820 -1.820 -0.919) 2.733 65.687 ( 3.024 3.024 1.473) 4.523 66.062 ( 0.699 0.699 7.137) 7.206 67.325 ( -1.612 -1.612 0.705) 2.386 67.511 ( 0.058 0.058 -2.338) 2.339 67.525 ( -0.579 -0.579 -0.747) 1.109 67.554 ( 1.193 1.193 -0.507) 1.761 67.805 ( 8.189 8.189 -10.870) 15.883 68.962 ( -15.936 -15.936 13.909) 26.483 ======================= Grid point 92 (22/90) ======================= q-point: ( 0.25 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 13.977 10.719 -2.585) 17.803 1.030 ( 14.162 11.861 5.156) 19.178 1.430 ( -3.624 12.057 3.967) 13.200 1.550 ( 18.284 6.502 14.941) 24.491 1.781 ( 14.413 -1.844 -0.120) 14.531 2.042 ( -2.307 0.260 0.321) 2.344 3.054 ( 2.244 -11.731 0.888) 11.977 3.352 ( -2.677 -5.369 -1.193) 6.117 3.581 ( 2.739 3.463 -0.119) 4.417 3.615 ( 1.053 2.306 1.298) 2.848 3.867 ( 5.144 7.023 -14.687) 17.073 4.720 ( -12.951 -0.574 5.831) 14.215 11.438 ( -0.804 -0.693 0.062) 1.063 11.587 ( -3.074 0.788 0.160) 3.177 11.688 ( 2.066 -1.444 0.284) 2.537 11.830 ( 0.021 -1.365 -0.296) 1.397 11.920 ( 0.325 2.159 -1.004) 2.403 11.986 ( -1.197 -0.436 -0.326) 1.315 24.948 ( 0.984 0.708 0.580) 1.343 25.021 ( -0.702 -2.869 2.946) 4.172 25.175 ( 8.156 4.994 -0.384) 9.572 25.568 ( 0.157 6.254 -6.772) 9.219 25.944 ( 3.565 -0.423 -1.472) 3.880 26.296 ( -6.131 -3.317 0.324) 6.978 29.827 ( 3.296 1.197 0.071) 3.507 30.166 ( -3.113 -1.162 -0.255) 3.332 30.297 ( 0.925 0.334 -1.584) 1.864 30.501 ( -2.996 -1.350 -0.993) 3.433 65.773 ( 5.123 2.747 0.955) 5.891 66.074 ( 0.187 1.055 5.417) 5.521 67.319 ( 0.765 -2.701 0.703) 2.894 67.489 ( -1.676 -0.337 -1.644) 2.372 67.516 ( -0.360 -0.712 -0.785) 1.119 67.553 ( -0.926 2.847 -0.449) 3.027 67.971 ( 7.296 1.016 -6.237) 9.652 68.657 ( -12.920 -7.216 8.161) 16.900 ======================= Grid point 93 (23/90) ======================= q-point: ( 0.38 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 8.749 12.928 3.429) 15.983 1.295 ( 0.712 9.102 2.566) 9.484 1.404 ( 10.379 9.770 0.060) 14.254 1.827 ( 2.453 3.400 3.365) 5.376 1.977 ( 5.616 0.929 1.203) 5.818 2.059 ( 6.529 -0.797 0.676) 6.612 3.129 ( 4.446 -12.117 0.193) 12.908 3.293 ( -3.105 -7.722 -1.059) 8.390 3.627 ( 1.654 1.557 0.304) 2.292 3.647 ( 1.634 0.107 1.395) 2.151 3.967 ( 6.000 9.178 -9.873) 14.755 4.435 ( -14.395 4.871 0.640) 15.210 11.434 ( 0.512 -0.240 0.478) 0.740 11.519 ( -3.249 0.695 0.445) 3.352 11.735 ( 2.450 -1.660 0.097) 2.961 11.819 ( -1.151 -1.999 -0.344) 2.333 11.926 ( 0.449 2.186 -0.179) 2.239 11.962 ( -1.166 0.301 0.054) 1.205 24.971 ( 1.163 0.729 1.130) 1.778 25.009 ( -0.597 -1.519 2.408) 2.908 25.346 ( 7.891 5.135 -1.894) 9.603 25.547 ( -1.979 5.803 -3.945) 7.291 26.007 ( 2.647 -1.225 -1.314) 3.198 26.169 ( -5.839 -2.580 0.203) 6.386 29.906 ( 4.265 0.432 0.011) 4.286 30.090 ( -4.184 -0.769 -0.161) 4.257 30.325 ( 1.816 0.200 -1.396) 2.299 30.435 ( -3.268 -0.746 -1.074) 3.519 65.887 ( 5.630 2.363 0.722) 6.148 66.058 ( -1.933 1.465 3.235) 4.043 67.349 ( 1.996 -2.348 0.577) 3.135 67.448 ( -2.292 -1.084 -0.612) 2.608 67.510 ( -0.139 -0.445 -0.703) 0.844 67.529 ( -1.114 1.829 -0.348) 2.170 68.110 ( 6.519 -1.693 -1.771) 6.964 68.428 ( -9.614 -4.474 3.669) 11.220 ======================= Grid point 94 (24/90) ======================= q-point: (-0.50 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -6.786 12.355 4.413) 14.771 1.192 ( 6.786 12.355 4.413) 14.771 1.681 ( -11.941 4.400 -1.957) 12.875 1.681 ( 11.941 4.400 -1.957) 12.875 2.109 ( -2.894 0.334 1.580) 3.314 2.109 ( 2.894 0.334 1.580) 3.314 3.219 ( -4.101 -10.062 -0.541) 10.879 3.219 ( 4.101 -10.062 -0.541) 10.879 3.655 ( -0.830 -0.496 0.787) 1.247 3.655 ( 0.830 -0.496 0.787) 1.247 4.154 ( -12.067 8.716 -4.556) 15.567 4.154 ( 12.067 8.716 -4.556) 15.567 11.462 ( -2.174 0.274 0.608) 2.274 11.462 ( 2.174 0.274 0.608) 2.274 11.784 ( -2.160 -1.864 -0.161) 2.857 11.784 ( 2.160 -1.864 -0.161) 2.857 11.940 ( -0.899 1.291 0.132) 1.579 11.940 ( 0.899 1.291 0.132) 1.579 24.993 ( -0.952 0.017 1.776) 2.015 24.993 ( 0.952 0.017 1.776) 2.015 25.480 ( -4.810 5.359 -3.005) 7.803 25.480 ( 4.810 5.359 -3.005) 7.803 26.069 ( -3.784 -1.863 -0.357) 4.233 26.069 ( 3.784 -1.863 -0.357) 4.233 29.999 ( -4.581 -0.260 -0.068) 4.589 29.999 ( 4.581 -0.260 -0.068) 4.589 30.372 ( -2.741 -0.172 -1.210) 3.001 30.372 ( 2.741 -0.172 -1.210) 3.001 65.992 ( -4.377 1.920 1.432) 4.990 65.992 ( 4.377 1.920 1.432) 4.990 67.397 ( -2.559 -1.660 0.227) 3.059 67.397 ( 2.559 -1.660 0.227) 3.059 67.513 ( -0.437 0.371 -0.514) 0.770 67.513 ( 0.437 0.371 -0.514) 0.770 68.253 ( -7.560 -3.142 1.088) 8.259 68.253 ( 7.560 -3.142 1.088) 8.259 ======================= Grid point 101 (25/90) ======================= q-point: ( 0.25 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 15.095 15.095 -11.351) 24.178 1.275 ( 11.430 11.430 4.295) 16.725 1.681 ( 4.087 4.087 1.253) 5.914 1.746 ( 11.641 11.641 13.035) 20.999 1.770 ( 7.567 7.567 -0.890) 10.738 2.039 ( -0.768 -0.768 -0.572) 1.227 2.904 ( -2.518 -2.518 2.355) 4.270 3.244 ( -4.989 -4.989 -1.571) 7.229 3.630 ( -0.111 -0.111 1.349) 1.358 3.633 ( 1.480 1.480 0.741) 2.221 4.011 ( 6.627 6.627 -11.003) 14.453 4.661 ( -5.395 -5.395 0.383) 7.639 11.426 ( -0.281 -0.281 0.424) 0.581 11.594 ( -0.978 -0.978 -0.048) 1.384 11.659 ( -0.357 -0.357 0.562) 0.755 11.805 ( -1.260 -1.260 -0.192) 1.792 11.952 ( 1.008 1.008 -0.638) 1.562 11.979 ( -0.256 -0.256 0.181) 0.405 24.963 ( 0.768 0.768 0.536) 1.212 24.996 ( 0.280 0.280 1.751) 1.795 25.314 ( 8.029 8.029 -0.706) 11.376 25.661 ( 2.222 2.222 -5.494) 6.329 25.948 ( 0.993 0.993 -0.754) 1.594 26.205 ( -5.186 -5.186 0.417) 7.346 29.863 ( 2.280 2.280 0.009) 3.224 30.128 ( -2.538 -2.538 -0.327) 3.604 30.308 ( 0.815 0.815 -1.475) 1.872 30.463 ( -2.219 -2.219 -0.993) 3.291 65.851 ( 4.622 4.622 0.021) 6.537 66.096 ( 0.769 0.769 3.623) 3.783 67.291 ( -0.079 -0.079 0.899) 0.906 67.467 ( -1.867 -1.867 -2.179) 3.423 67.498 ( -0.585 -0.585 0.227) 0.858 67.580 ( -0.328 -0.328 -0.557) 0.724 68.006 ( 2.397 2.397 -2.189) 4.035 68.484 ( -8.843 -8.843 5.611) 13.707 ======================= Grid point 102 (26/90) ======================= q-point: ( 0.38 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 9.053 16.505 -5.908) 19.730 1.503 ( 8.763 9.744 -0.668) 13.122 1.650 ( -0.419 12.304 -0.137) 12.312 1.912 ( -0.256 4.195 -0.151) 4.205 2.011 ( 9.734 2.427 2.387) 10.312 2.051 ( 5.197 0.754 1.255) 5.399 2.927 ( 3.892 -6.414 1.480) 7.647 3.142 ( -5.095 -6.558 -1.299) 8.406 3.626 ( -0.030 -1.073 1.766) 2.067 3.645 ( -0.228 -0.585 1.569) 1.690 4.149 ( 7.118 7.867 -8.415) 13.542 4.508 ( -9.014 1.372 -3.593) 9.800 11.434 ( 1.144 0.399 0.699) 1.399 11.540 ( -3.410 1.332 0.345) 3.677 11.683 ( 2.054 -3.216 0.365) 3.833 11.773 ( -1.853 -2.515 -0.066) 3.124 11.965 ( 0.406 1.458 -0.080) 1.515 11.976 ( -0.105 1.080 0.404) 1.157 24.986 ( 1.352 0.851 0.783) 1.779 25.008 ( 0.523 1.400 0.584) 1.604 25.482 ( 7.665 7.466 -1.833) 10.856 25.667 ( -1.285 5.087 -3.789) 6.472 25.976 ( 1.516 -1.529 -0.661) 2.253 26.097 ( -4.896 -4.114 0.450) 6.411 29.920 ( 3.150 0.901 -0.083) 3.277 30.065 ( -3.464 -1.657 -0.281) 3.850 30.331 ( 1.440 0.468 -1.315) 2.006 30.414 ( -2.408 -1.187 -1.038) 2.878 65.953 ( 4.969 3.833 -0.762) 6.321 66.094 ( -1.194 1.716 1.259) 2.440 67.311 ( 1.855 -1.133 0.598) 2.255 67.418 ( -2.730 -1.849 -1.301) 3.545 67.495 ( 0.343 -0.684 0.230) 0.799 67.552 ( -1.964 0.130 -0.171) 1.976 68.071 ( 3.926 -1.720 1.278) 4.473 68.311 ( -7.710 -6.346 4.128) 10.806 ======================= Grid point 103 (27/90) ======================= q-point: (-0.50 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -5.222 15.315 -1.329) 16.235 1.495 ( 5.222 15.315 -1.329) 16.235 1.791 ( -8.922 5.716 -3.074) 11.033 1.791 ( 8.922 5.716 -3.074) 11.033 2.126 ( -0.745 1.533 1.385) 2.196 2.126 ( 0.745 1.533 1.385) 2.196 3.031 ( -5.602 -7.339 -0.148) 9.234 3.031 ( 5.602 -7.339 -0.148) 9.234 3.633 ( -0.661 -1.564 2.013) 2.634 3.633 ( 0.661 -1.564 2.013) 2.634 4.316 ( -9.064 6.157 -6.349) 12.664 4.316 ( 9.064 6.157 -6.349) 12.664 11.474 ( -2.749 1.056 0.680) 3.022 11.474 ( 2.749 1.056 0.680) 3.022 11.730 ( -2.282 -3.289 0.130) 4.005 11.730 ( 2.282 -3.289 0.130) 4.005 11.972 ( -0.248 1.634 0.301) 1.680 11.972 ( 0.248 1.634 0.301) 1.680 25.008 ( -0.622 1.473 0.504) 1.677 25.008 ( 0.622 1.473 0.504) 1.677 25.609 ( -4.469 6.552 -2.874) 8.436 25.609 ( 4.469 6.552 -2.874) 8.436 26.017 ( -2.788 -2.946 0.024) 4.056 26.017 ( 2.788 -2.946 0.024) 4.056 29.991 ( -3.631 -0.492 -0.187) 3.669 29.991 ( 3.631 -0.492 -0.187) 3.669 30.368 ( -2.055 -0.217 -1.151) 2.365 30.368 ( 2.055 -0.217 -1.151) 2.365 66.044 ( -3.622 2.818 -0.474) 4.614 66.044 ( 3.622 2.818 -0.474) 4.614 67.360 ( -2.767 -1.737 -0.165) 3.272 67.360 ( 2.767 -1.737 -0.165) 3.272 67.514 ( -1.485 -0.246 0.120) 1.510 67.514 ( 1.485 -0.246 0.120) 1.510 68.171 ( -5.845 -4.354 3.157) 7.943 68.171 ( 5.845 -4.354 3.157) 7.943 ======================= Grid point 111 (28/90) ======================= q-point: ( 0.38 0.38 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 10.698 10.698 -8.104) 17.163 1.667 ( 6.944 6.944 0.659) 9.843 1.810 ( 2.751 2.751 -1.453) 4.153 1.984 ( -0.266 -0.266 -2.092) 2.125 2.065 ( 6.183 6.183 -4.330) 9.757 2.130 ( 4.983 4.983 2.750) 7.565 2.871 ( 0.541 0.541 1.019) 1.274 3.023 ( -5.176 -5.176 -1.248) 7.425 3.602 ( -0.925 -0.925 2.396) 2.729 3.621 ( -1.465 -1.465 2.704) 3.406 4.289 ( 5.918 5.918 -7.750) 11.407 4.487 ( -3.043 -3.043 -6.028) 7.407 11.456 ( 1.808 1.808 0.821) 2.686 11.560 ( -0.602 -0.602 0.007) 0.851 11.625 ( -1.075 -1.075 1.050) 1.848 11.716 ( -2.980 -2.980 0.256) 4.222 11.989 ( 0.894 0.894 0.330) 1.307 11.996 ( 0.680 0.680 0.374) 1.032 25.016 ( 1.839 1.839 0.113) 2.603 25.039 ( 1.175 1.175 -0.582) 1.761 25.630 ( 6.382 6.382 -2.397) 9.339 25.737 ( 1.512 1.512 -3.525) 4.123 25.952 ( -0.617 -0.617 -0.053) 0.874 26.013 ( -3.710 -3.710 0.683) 5.291 29.944 ( 1.474 1.474 -0.190) 2.094 30.025 ( -2.162 -2.162 -0.318) 3.075 30.344 ( 0.789 0.789 -1.200) 1.638 30.388 ( -1.269 -1.269 -1.036) 2.073 66.034 ( 3.772 3.772 -2.346) 5.827 66.117 ( 0.216 0.216 -1.244) 1.281 67.305 ( 0.549 0.549 0.495) 0.921 67.374 ( -2.274 -2.274 -0.941) 3.350 67.489 ( 0.217 0.217 0.566) 0.644 67.537 ( -1.403 -1.403 0.063) 1.985 68.054 ( 0.336 0.336 4.182) 4.209 68.184 ( -5.619 -5.619 5.077) 9.430 ======================= Grid point 112 (29/90) ======================= q-point: (-0.50 0.38 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( -1.998 7.526 -0.893) 7.838 1.747 ( 1.998 7.526 -0.893) 7.838 1.905 ( -6.231 5.379 -4.856) 9.557 1.905 ( 6.231 5.379 -4.856) 9.557 2.174 ( -1.849 2.845 -2.066) 3.973 2.174 ( 1.849 2.845 -2.066) 3.973 2.925 ( -4.166 -3.111 -0.398) 5.214 2.925 ( 4.166 -3.111 -0.398) 5.214 3.597 ( -0.557 -1.621 2.955) 3.416 3.597 ( 0.557 -1.621 2.955) 3.416 4.400 ( -4.991 2.298 -7.159) 9.025 4.400 ( 4.991 2.298 -7.159) 9.025 11.507 ( -3.095 2.160 0.615) 3.824 11.507 ( 3.095 2.160 0.615) 3.824 11.655 ( -2.731 -3.734 0.630) 4.669 11.655 ( 2.731 -3.734 0.630) 4.669 12.001 ( -0.233 1.042 0.421) 1.148 12.001 ( 0.233 1.042 0.421) 1.148 25.046 ( -0.683 1.785 -0.616) 2.008 25.046 ( 0.683 1.785 -0.616) 2.008 25.726 ( -2.647 4.292 -3.057) 5.897 25.726 ( 2.647 4.292 -3.057) 5.897 25.958 ( -1.422 -2.416 0.496) 2.847 25.958 ( 1.422 -2.416 0.496) 2.847 29.980 ( -2.019 -0.422 -0.277) 2.081 29.980 ( 2.019 -0.422 -0.277) 2.081 30.364 ( -1.092 -0.141 -1.093) 1.551 30.364 ( 1.092 -0.141 -1.093) 1.551 66.097 ( -2.138 2.063 -2.749) 4.048 66.097 ( 2.138 2.063 -2.749) 4.048 67.331 ( -1.832 -1.052 -0.020) 2.112 67.331 ( 1.832 -1.052 -0.020) 2.112 67.506 ( -1.326 -0.430 0.379) 1.445 67.506 ( 1.326 -0.430 0.379) 1.445 68.091 ( -3.277 -3.049 5.451) 7.054 68.091 ( 3.277 -3.049 5.451) 7.054 ======================= Grid point 125 (30/90) ======================= q-point: (-0.50 -0.50 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 0.000 0.000 -0.197) 0.197 1.813 ( 0.000 0.000 -0.197) 0.197 1.973 ( -0.000 -0.000 -3.507) 3.507 1.973 ( 0.000 0.000 -3.507) 3.507 2.213 ( 0.000 0.000 -5.790) 5.790 2.213 ( 0.000 0.000 -5.790) 5.790 2.894 ( 0.000 0.000 -0.664) 0.664 2.894 ( 0.000 0.000 -0.664) 0.664 3.578 ( 0.000 0.000 3.395) 3.395 3.578 ( 0.000 0.000 3.395) 3.395 4.422 ( 0.000 0.000 -7.343) 7.343 4.422 ( 0.000 0.000 -7.343) 7.343 11.548 ( -0.000 -0.000 0.038) 0.038 11.548 ( 0.000 0.000 0.038) 0.038 11.598 ( 0.000 0.000 1.399) 1.399 11.598 ( 0.000 0.000 1.399) 1.399 12.012 ( 0.000 0.000 0.464) 0.464 12.012 ( 0.000 0.000 0.464) 0.464 25.067 ( 0.000 0.000 -1.100) 1.100 25.067 ( 0.000 0.000 -1.100) 1.100 25.772 ( 0.000 0.000 -3.164) 3.164 25.772 ( 0.000 0.000 -3.164) 3.164 25.931 ( 0.000 0.000 0.726) 0.726 25.931 ( 0.000 0.000 0.726) 0.726 29.976 ( 0.000 0.000 -0.308) 0.308 29.976 ( 0.000 0.000 -0.308) 0.308 30.362 ( 0.000 0.000 -1.069) 1.069 30.362 ( 0.000 0.000 -1.069) 1.069 66.119 ( 0.000 0.000 -3.824) 3.824 66.119 ( 0.000 0.000 -3.824) 3.824 67.319 ( 0.000 0.000 0.196) 0.196 67.319 ( 0.000 0.000 0.196) 0.196 67.501 ( 0.000 0.000 0.398) 0.398 67.501 ( 0.000 0.000 0.398) 0.398 68.058 ( 0.000 0.000 6.471) 6.471 68.058 ( 0.000 0.000 6.471) 6.471 ======================= Grid point 162 (31/90) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 0.000 21.345) 21.345 0.927 ( 0.000 0.000 21.345) 21.345 1.268 ( 0.000 0.000 28.874) 28.874 1.538 ( 0.000 0.000 9.414) 9.414 1.538 ( -0.000 -0.000 9.414) 9.414 2.124 ( -0.000 0.000 2.361) 2.361 3.169 ( 0.000 -0.000 -3.155) 3.155 3.169 ( -0.000 -0.000 -3.155) 3.155 3.465 ( 0.000 -0.000 -0.267) 0.267 3.465 ( -0.000 0.000 -0.267) 0.267 3.590 ( -0.000 0.000 4.243) 4.243 5.296 ( -0.000 0.000 -5.560) 5.560 11.458 ( 0.000 0.000 -1.522) 1.522 11.649 ( -0.000 0.000 -0.026) 0.026 11.649 ( -0.000 0.000 -0.026) 0.026 11.823 ( 0.000 0.000 -0.121) 0.121 11.823 ( 0.000 0.000 -0.121) 0.121 11.992 ( 0.000 0.000 -2.084) 2.084 24.950 ( 0.000 -0.000 2.022) 2.022 24.950 ( 0.000 0.000 2.022) 2.022 25.187 ( 0.000 0.000 4.472) 4.472 25.187 ( -0.000 -0.000 4.472) 4.472 25.822 ( 0.000 0.000 -0.028) 0.028 26.461 ( 0.000 0.000 -3.651) 3.651 29.738 ( 0.000 0.000 0.221) 0.221 30.227 ( 0.000 0.000 -3.069) 3.069 30.242 ( -0.000 -0.000 -0.380) 0.380 30.571 ( 0.000 0.000 -1.370) 1.370 65.676 ( 0.000 0.000 3.314) 3.314 66.304 ( 0.000 0.000 15.834) 15.834 67.394 ( 0.000 -0.000 -0.150) 0.150 67.435 ( 0.000 0.000 -1.312) 1.312 67.435 ( 0.000 0.000 -1.312) 1.312 67.504 ( -0.000 0.000 -2.112) 2.112 67.504 ( -0.000 -0.000 -2.112) 2.112 69.408 ( 0.000 0.000 -15.522) 15.522 ======================= Grid point 163 (32/90) ======================= q-point: ( 0.12 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -2.763 0.000 20.042) 20.232 0.962 ( 3.276 0.000 20.356) 20.618 1.488 ( 15.305 0.000 22.311) 27.056 1.521 ( -1.700 0.000 9.632) 9.781 1.615 ( 7.009 0.000 6.337) 9.449 2.108 ( -1.683 0.000 1.851) 2.501 3.182 ( 1.175 0.000 -3.089) 3.305 3.252 ( 6.843 0.000 -6.774) 9.629 3.456 ( -0.946 0.000 -0.422) 1.036 3.467 ( 0.543 0.000 -0.381) 0.663 3.622 ( 2.498 0.000 3.057) 3.948 5.144 ( -13.300 0.000 -2.380) 13.511 11.452 ( -0.491 0.000 -1.108) 1.211 11.631 ( -1.698 0.000 0.074) 1.700 11.668 ( 1.563 0.000 -0.063) 1.564 11.834 ( 0.963 0.000 -0.147) 0.974 11.838 ( 0.984 0.000 -0.913) 1.342 11.988 ( -0.383 0.000 -1.730) 1.772 24.958 ( 0.830 0.000 2.259) 2.406 24.995 ( 4.070 0.000 0.988) 4.188 25.178 ( -0.881 0.000 4.516) 4.601 25.265 ( 5.791 0.000 -0.172) 5.793 25.848 ( 2.430 0.000 -0.505) 2.482 26.420 ( -3.787 0.000 -2.913) 4.778 29.759 ( 2.006 0.000 0.206) 2.017 30.224 ( -1.705 0.000 -0.344) 1.739 30.232 ( 0.464 0.000 -2.965) 3.001 30.548 ( -2.140 0.000 -1.380) 2.547 65.703 ( 2.615 0.000 2.946) 3.939 66.279 ( -2.017 0.000 13.814) 13.961 67.379 ( -0.394 0.000 0.280) 0.483 67.438 ( 0.336 0.000 -1.360) 1.401 67.497 ( 0.373 0.000 -1.925) 1.961 67.503 ( -0.173 0.000 -2.099) 2.106 67.593 ( 11.333 0.000 -2.986) 11.720 69.199 ( -17.157 0.000 -8.056) 18.954 ======================= Grid point 164 (33/90) ======================= q-point: ( 0.25 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 12.401 0.000 7.676) 14.585 1.053 ( 5.262 0.000 18.047) 18.799 1.469 ( -3.239 0.000 10.312) 10.809 1.782 ( 10.009 0.000 10.322) 14.378 1.803 ( 11.879 0.000 4.049) 12.550 2.056 ( -2.772 0.000 1.032) 2.958 3.216 ( 2.151 0.000 -2.881) 3.596 3.409 ( 7.861 0.000 -9.282) 12.164 3.427 ( -1.819 0.000 -0.842) 2.004 3.500 ( 2.969 0.000 -1.192) 3.199 3.668 ( 1.579 0.000 1.669) 2.298 4.807 ( -18.576 0.000 -0.082) 18.576 11.443 ( -0.240 0.000 -0.197) 0.310 11.584 ( -2.747 0.000 0.388) 2.774 11.706 ( 2.105 0.000 0.013) 2.105 11.848 ( -0.138 0.000 -1.255) 1.263 11.860 ( 1.524 0.000 -0.108) 1.528 11.976 ( -0.814 0.000 -0.963) 1.261 24.983 ( 1.560 0.000 2.866) 3.263 25.103 ( 6.086 0.000 -1.066) 6.178 25.151 ( -1.627 0.000 4.584) 4.864 25.360 ( 2.842 0.000 -3.740) 4.697 25.913 ( 3.509 0.000 -1.526) 3.827 26.317 ( -5.916 0.000 -1.651) 6.142 29.818 ( 3.620 0.000 0.162) 3.624 30.173 ( -3.198 0.000 -0.250) 3.208 30.248 ( 1.200 0.000 -2.686) 2.942 30.489 ( -3.429 0.000 -1.500) 3.743 65.780 ( 4.754 0.000 2.128) 5.209 66.227 ( -3.190 0.000 9.575) 10.092 67.379 ( 0.374 0.000 0.465) 0.597 67.448 ( 0.585 0.000 -1.488) 1.599 67.492 ( -0.724 0.000 -1.012) 1.244 67.497 ( -0.354 0.000 -2.053) 2.083 67.851 ( 12.407 0.000 -2.868) 12.734 68.831 ( -16.735 0.000 -0.630) 16.747 ======================= Grid point 165 (34/90) ======================= q-point: ( 0.38 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 5.818 0.000 15.482) 16.539 1.255 ( 17.103 0.000 -0.563) 17.112 1.389 ( -4.510 0.000 11.503) 12.356 1.812 ( -7.024 0.000 -1.420) 7.166 2.030 ( 8.583 0.000 3.071) 9.115 2.079 ( 4.827 0.000 1.661) 5.105 3.267 ( 2.746 0.000 -2.517) 3.725 3.382 ( -2.505 0.000 -1.414) 2.877 3.535 ( 4.030 0.000 -5.464) 6.790 3.611 ( 4.741 0.000 -9.176) 10.329 3.710 ( 6.342 0.000 4.620) 7.846 4.401 ( -20.337 0.000 -0.422) 20.341 11.448 ( 0.736 0.000 0.622) 0.963 11.525 ( -2.780 0.000 0.793) 2.891 11.752 ( 2.256 0.000 -0.109) 2.258 11.832 ( -1.339 0.000 -0.891) 1.608 11.893 ( 1.652 0.000 0.023) 1.652 11.955 ( -1.219 0.000 -0.284) 1.251 25.021 ( 2.076 0.000 3.600) 4.156 25.112 ( -2.121 0.000 4.524) 4.996 25.231 ( 5.984 0.000 -3.339) 6.852 25.381 ( -0.654 0.000 -4.514) 4.561 25.987 ( 3.741 0.000 -1.530) 4.042 26.189 ( -6.135 0.000 -0.827) 6.190 29.903 ( 4.578 0.000 0.091) 4.579 30.095 ( -4.282 0.000 -0.127) 4.284 30.283 ( 2.227 0.000 -2.322) 3.217 30.413 ( -3.763 0.000 -1.698) 4.128 65.893 ( 6.087 0.000 1.681) 6.315 66.142 ( -5.064 0.000 5.402) 7.404 67.396 ( 1.324 0.000 0.578) 1.445 67.462 ( 0.694 0.000 -1.659) 1.799 67.468 ( -1.596 0.000 -0.232) 1.613 67.488 ( -0.530 0.000 -1.964) 2.034 68.088 ( 10.756 0.000 -0.386) 10.763 68.533 ( -12.401 0.000 1.666) 12.513 ======================= Grid point 166 (35/90) ======================= q-point: (-0.50 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -5.431 0.000 13.237) 14.308 1.286 ( 5.431 0.000 13.237) 14.308 1.584 ( -14.125 0.000 -2.595) 14.361 1.584 ( 14.125 0.000 -2.595) 14.361 2.132 ( -1.001 0.000 0.747) 1.249 2.132 ( 1.001 0.000 0.747) 1.249 3.326 ( -2.856 0.000 -2.008) 3.492 3.326 ( 2.856 0.000 -2.008) 3.492 3.604 ( -2.632 0.000 -5.175) 5.805 3.604 ( 2.632 0.000 -5.175) 5.805 3.996 ( -18.154 0.000 -0.373) 18.157 3.996 ( 18.154 0.000 -0.373) 18.157 11.475 ( -1.945 0.000 0.962) 2.170 11.475 ( 1.945 0.000 0.962) 2.170 11.797 ( -2.023 0.000 -0.446) 2.072 11.797 ( 2.023 0.000 -0.446) 2.072 11.926 ( -1.516 0.000 0.036) 1.517 11.926 ( 1.516 0.000 0.036) 1.517 25.066 ( -2.279 0.000 4.201) 4.779 25.066 ( 2.279 0.000 4.201) 4.779 25.335 ( -3.784 0.000 -4.592) 5.950 25.335 ( 3.784 0.000 -4.592) 5.950 26.074 ( -4.915 0.000 -0.858) 4.989 26.074 ( 4.915 0.000 -0.858) 4.989 30.001 ( -4.784 0.000 -0.006) 4.784 30.001 ( 4.784 0.000 -0.006) 4.784 30.340 ( -3.240 0.000 -1.971) 3.793 30.340 ( 3.240 0.000 -1.971) 3.793 66.023 ( -6.287 0.000 2.601) 6.804 66.023 ( 6.287 0.000 2.601) 6.804 67.431 ( -1.873 0.000 0.356) 1.907 67.431 ( 1.873 0.000 0.356) 1.907 67.476 ( -0.662 0.000 -1.829) 1.945 67.476 ( 0.662 0.000 -1.829) 1.945 68.303 ( -10.427 0.000 1.517) 10.537 68.303 ( 10.427 0.000 1.517) 10.537 ======================= Grid point 172 (36/90) ======================= q-point: ( 0.12 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -2.083 -2.083 18.102) 18.340 1.081 ( 6.637 6.637 16.055) 18.597 1.588 ( 5.137 5.137 10.462) 12.738 1.591 ( 2.582 2.582 5.953) 6.984 1.628 ( 8.091 8.091 16.311) 19.924 2.094 ( -1.399 -1.399 1.328) 2.383 3.081 ( -3.447 -3.447 -0.450) 4.895 3.387 ( -3.407 -3.407 -1.022) 4.925 3.405 ( 8.091 8.091 -10.055) 15.232 3.536 ( 3.501 3.501 -0.569) 4.983 3.638 ( 1.431 1.431 2.978) 3.601 5.033 ( -10.108 -10.108 -1.587) 14.382 11.447 ( -0.438 -0.438 -0.728) 0.956 11.632 ( -0.788 -0.788 -0.047) 1.116 11.664 ( 0.430 0.430 0.169) 0.631 11.822 ( -0.152 -0.152 -0.336) 0.399 11.870 ( 1.757 1.757 -1.076) 2.708 11.985 ( -0.266 -0.266 -1.363) 1.414 24.953 ( 0.240 0.240 1.619) 1.654 25.051 ( 4.510 4.510 1.083) 6.469 25.128 ( -2.301 -2.301 4.482) 5.538 25.363 ( 5.875 5.875 -2.601) 8.706 25.866 ( 1.706 1.706 -0.659) 2.500 26.382 ( -3.512 -3.512 -2.354) 5.497 29.777 ( 1.768 1.768 0.185) 2.508 30.208 ( -1.582 -1.582 -0.361) 2.266 30.237 ( 0.469 0.469 -2.870) 2.946 30.528 ( -1.904 -1.904 -1.410) 3.039 65.728 ( 2.382 2.382 2.506) 4.199 66.263 ( -1.506 -1.506 12.046) 12.232 67.344 ( -1.188 -1.188 1.113) 2.015 67.457 ( -0.318 -0.318 -2.835) 2.871 67.502 ( 0.014 0.014 -1.558) 1.558 67.528 ( 1.103 1.103 -1.981) 2.522 67.678 ( 8.755 8.755 -2.637) 12.660 69.044 ( -13.073 -13.073 -4.031) 18.923 ======================= Grid point 173 (37/90) ======================= q-point: ( 0.25 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 11.510 -1.569 6.674) 13.398 1.220 ( 7.249 9.400 11.901) 16.808 1.541 ( -3.330 6.857 6.682) 10.137 1.779 ( 9.416 -1.561 0.256) 9.548 1.850 ( 10.662 5.413 13.266) 17.860 2.050 ( -2.391 -0.634 0.588) 2.542 3.065 ( 1.515 -8.439 -0.185) 8.576 3.322 ( -2.950 -6.083 -1.638) 6.956 3.539 ( 4.699 6.336 -7.087) 10.604 3.619 ( 5.319 7.916 -3.697) 10.229 3.670 ( 1.309 0.269 1.570) 2.062 4.761 ( -15.677 -4.569 -1.612) 16.409 11.440 ( -0.120 -0.267 0.098) 0.308 11.591 ( -2.695 0.580 0.260) 2.769 11.693 ( 1.948 -1.190 0.170) 2.289 11.821 ( -0.144 -1.180 -0.542) 1.306 11.900 ( 1.209 2.226 -0.782) 2.651 11.977 ( -0.550 0.135 -0.584) 0.813 24.971 ( 1.361 -0.508 1.571) 2.140 25.094 ( -1.244 -3.394 4.004) 5.394 25.166 ( 6.352 5.263 -0.393) 8.259 25.449 ( 2.227 6.073 -4.129) 7.674 25.915 ( 2.893 0.313 -1.285) 3.181 26.286 ( -5.571 -2.919 -1.307) 6.424 29.829 ( 3.230 1.138 0.125) 3.427 30.160 ( -3.035 -1.301 -0.331) 3.319 30.253 ( 1.168 0.443 -2.614) 2.897 30.475 ( -3.107 -1.361 -1.511) 3.713 65.798 ( 4.358 1.747 1.482) 4.924 66.218 ( -2.964 -0.938 8.099) 8.675 67.340 ( 0.606 -2.095 1.210) 2.494 67.443 ( -0.826 -1.028 -2.614) 2.928 67.499 ( -0.268 0.072 -1.176) 1.208 67.531 ( -0.490 2.354 -1.634) 2.908 67.891 ( 10.645 3.875 -1.343) 11.407 68.751 ( -13.884 -7.030 0.798) 15.583 ======================= Grid point 174 (38/90) ======================= q-point: ( 0.38 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 12.486 -0.227 3.411) 12.945 1.380 ( 6.022 6.683 6.595) 11.154 1.471 ( -0.889 7.921 5.920) 9.929 1.833 ( -5.837 1.680 -1.743) 6.319 2.035 ( 7.745 -0.093 0.709) 7.778 2.083 ( 5.025 0.872 3.662) 6.279 3.122 ( 3.524 -9.848 -1.140) 10.522 3.262 ( -2.960 -8.080 -1.980) 8.830 3.610 ( 2.672 4.253 -2.933) 5.816 3.680 ( -0.408 1.008 -0.298) 1.128 3.778 ( 10.357 8.104 -5.312) 14.183 4.409 ( -17.930 0.286 -2.928) 18.170 11.447 ( 0.913 0.023 0.804) 1.217 11.532 ( -2.889 0.621 0.744) 3.048 11.736 ( 2.185 -1.497 -0.024) 2.649 11.810 ( -1.046 -1.651 -0.576) 2.037 11.923 ( 1.033 2.148 -0.111) 2.386 11.963 ( -0.824 0.782 0.048) 1.137 25.004 ( 1.779 -0.959 1.994) 2.839 25.070 ( -1.245 -2.754 3.320) 4.490 25.299 ( 6.165 5.677 -2.504) 8.747 25.459 ( -1.116 5.977 -4.101) 7.334 25.979 ( 3.323 -0.700 -1.279) 3.629 26.166 ( -5.770 -2.240 -0.570) 6.216 29.907 ( 4.171 0.332 0.027) 4.184 30.086 ( -4.070 -0.930 -0.229) 4.182 30.286 ( 2.095 0.281 -2.269) 3.100 30.406 ( -3.426 -0.707 -1.677) 3.879 65.903 ( 5.643 0.887 0.750) 5.761 66.137 ( -4.849 -0.546 4.039) 6.335 67.363 ( 1.535 -2.243 0.695) 2.806 67.424 ( -1.062 -1.911 -1.674) 2.754 67.494 ( -0.096 0.380 -1.044) 1.115 67.515 ( -0.962 2.044 -1.093) 2.510 68.099 ( 9.583 1.046 1.209) 9.715 68.497 ( -10.880 -3.279 2.854) 11.717 ======================= Grid point 175 (39/90) ======================= q-point: (-0.50 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -7.503 3.291 6.521) 10.471 1.309 ( 7.503 3.291 6.521) 10.471 1.644 ( -11.073 4.858 -0.954) 12.129 1.644 ( 11.073 4.858 -0.954) 12.129 2.134 ( -1.102 0.113 0.391) 1.175 2.134 ( 1.102 0.113 0.391) 1.175 3.196 ( -3.488 -9.324 -1.857) 10.127 3.196 ( 3.488 -9.324 -1.857) 10.127 3.656 ( -1.802 2.629 -1.573) 3.554 3.656 ( 1.802 2.629 -1.573) 3.554 4.051 ( -15.974 4.643 -4.287) 17.179 4.051 ( 15.974 4.643 -4.287) 17.179 11.479 ( -2.127 0.364 1.024) 2.389 11.479 ( 2.127 0.364 1.024) 2.389 11.779 ( -1.864 -1.635 -0.332) 2.501 11.779 ( 1.864 -1.635 -0.332) 2.501 11.944 ( -0.997 1.527 0.221) 1.837 11.944 ( 0.997 1.527 0.221) 1.837 25.040 ( -1.622 -1.680 2.622) 3.511 25.040 ( 1.622 -1.680 2.622) 3.511 25.406 ( -4.015 5.845 -3.832) 8.060 25.406 ( 4.015 5.845 -3.832) 8.060 26.058 ( -4.521 -1.501 -0.629) 4.805 26.058 ( 4.521 -1.501 -0.629) 4.805 29.997 ( -4.469 -0.399 -0.098) 4.488 29.997 ( 4.469 -0.399 -0.098) 4.488 30.339 ( -2.979 -0.110 -1.931) 3.552 30.339 ( 2.979 -0.110 -1.931) 3.552 66.024 ( -5.927 0.051 1.403) 6.091 66.024 ( 5.927 0.051 1.403) 6.091 67.397 ( -1.580 -2.253 -0.365) 2.775 67.397 ( 1.580 -2.253 -0.365) 2.775 67.498 ( -0.527 1.182 -0.962) 1.613 67.498 ( 0.527 1.182 -0.962) 1.613 68.292 ( -9.379 -1.003 2.925) 9.875 68.292 ( 9.379 -1.003 2.925) 9.875 ======================= Grid point 182 (40/90) ======================= q-point: ( 0.25 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 10.896 10.896 -2.811) 15.663 1.396 ( 7.927 7.927 7.329) 13.394 1.711 ( 2.447 2.447 1.817) 3.909 1.747 ( 4.747 4.747 -1.229) 6.824 1.968 ( 3.208 3.208 5.508) 7.136 2.040 ( 1.495 1.495 3.199) 3.835 2.949 ( -2.480 -2.480 1.585) 3.849 3.205 ( -5.179 -5.179 -2.146) 7.632 3.630 ( 2.953 2.953 -2.388) 4.811 3.674 ( 0.304 0.304 3.078) 3.108 3.787 ( 7.778 7.778 -9.170) 14.321 4.617 ( -9.314 -9.314 -4.625) 13.960 11.438 ( 0.212 0.212 0.713) 0.774 11.593 ( -0.954 -0.954 -0.037) 1.349 11.673 ( -0.114 -0.114 0.706) 0.725 11.799 ( -1.125 -1.125 -0.383) 1.637 11.940 ( 1.571 1.571 -0.495) 2.276 11.981 ( 0.266 0.266 0.113) 0.392 24.974 ( 0.776 0.776 0.592) 1.247 25.046 ( -1.292 -1.292 2.939) 3.461 25.295 ( 6.914 6.914 -1.026) 9.831 25.550 ( 3.235 3.235 -4.685) 6.548 25.930 ( 1.132 1.132 -0.988) 1.881 26.204 ( -4.714 -4.714 -0.547) 6.689 29.864 ( 2.172 2.172 0.020) 3.071 30.120 ( -2.560 -2.560 -0.427) 3.646 30.268 ( 1.016 1.016 -2.409) 2.804 30.436 ( -2.257 -2.257 -1.546) 3.547 65.850 ( 3.227 3.227 -0.105) 4.565 66.184 ( -2.435 -2.435 4.472) 5.645 67.316 ( -0.209 -0.209 1.467) 1.496 67.416 ( -1.459 -1.459 -2.664) 3.370 67.497 ( -0.169 -0.169 -0.521) 0.574 67.556 ( -0.009 -0.009 -1.899) 1.899 67.999 ( 6.158 6.158 1.900) 8.913 68.582 ( -8.626 -8.626 3.512) 12.695 ======================= Grid point 183 (41/90) ======================= q-point: ( 0.38 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 13.541 9.902 -6.210) 17.888 1.535 ( 3.671 8.344 2.951) 9.581 1.655 ( -1.608 9.042 0.419) 9.194 1.864 ( -2.489 1.222 -2.847) 3.974 2.006 ( 6.698 -2.723 -2.713) 7.723 2.124 ( 3.449 2.498 3.689) 5.634 2.952 ( 2.179 -5.875 0.582) 6.293 3.107 ( -4.467 -6.664 -2.100) 8.292 3.671 ( 1.194 1.684 0.311) 2.088 3.680 ( 0.306 -0.354 3.356) 3.389 3.948 ( 8.316 7.550 -10.137) 15.131 4.391 ( -12.073 -2.372 -7.401) 14.359 11.453 ( 1.334 0.666 1.154) 1.885 11.549 ( -2.805 1.022 0.503) 3.027 11.693 ( 1.743 -2.462 0.592) 3.075 11.771 ( -1.613 -2.101 -0.136) 2.652 11.966 ( 0.960 1.873 0.106) 2.107 11.985 ( 0.015 1.262 0.519) 1.365 24.997 ( 1.284 0.301 0.277) 1.348 25.031 ( -0.414 -0.836 1.524) 1.787 25.434 ( 6.195 6.959 -2.613) 9.676 25.579 ( -0.380 5.002 -4.392) 6.667 25.962 ( 2.033 -0.809 -0.646) 2.282 26.103 ( -4.797 -3.601 0.072) 5.999 29.918 ( 3.015 0.753 -0.134) 3.110 30.058 ( -3.383 -1.777 -0.410) 3.843 30.295 ( 1.681 0.615 -2.117) 2.773 30.386 ( -2.518 -1.159 -1.636) 3.219 65.929 ( 4.306 1.589 -1.589) 4.857 66.116 ( -4.074 -1.552 0.599) 4.401 67.327 ( 1.117 -1.100 0.909) 1.813 67.385 ( -1.468 -1.751 -1.724) 2.862 67.497 ( 0.300 -0.033 -0.273) 0.407 67.540 ( -1.289 0.310 -1.162) 1.763 68.131 ( 6.540 2.020 4.862) 8.396 68.414 ( -7.567 -4.407 5.657) 10.425 ======================= Grid point 184 (42/90) ======================= q-point: (-0.50 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -9.092 10.128 -3.009) 13.939 1.450 ( 9.092 10.128 -3.009) 13.939 1.745 ( -6.972 4.306 -0.986) 8.254 1.745 ( 6.972 4.306 -0.986) 8.254 2.130 ( -3.254 -0.668 -1.426) 3.615 2.130 ( 3.254 -0.668 -1.426) 3.615 3.019 ( -3.975 -7.140 -1.123) 8.249 3.019 ( 3.975 -7.140 -1.123) 8.249 3.683 ( -0.125 0.251 2.418) 2.434 3.683 ( 0.125 0.251 2.418) 2.434 4.146 ( -11.036 3.865 -9.396) 15.001 4.146 ( 11.036 3.865 -9.396) 15.001 11.493 ( -2.474 1.069 1.083) 2.904 11.493 ( 2.474 1.069 1.083) 2.904 11.733 ( -1.981 -2.682 0.224) 3.342 11.733 ( 1.981 -2.682 0.224) 3.342 11.980 ( -0.470 1.838 0.506) 1.963 11.980 ( 0.470 1.838 0.506) 1.963 25.020 ( -0.824 -0.178 0.546) 1.004 25.020 ( 0.824 -0.178 0.546) 1.004 25.537 ( -3.600 6.297 -3.854) 8.214 25.537 ( 3.600 6.297 -3.854) 8.214 26.017 ( -3.432 -2.324 -0.007) 4.145 26.017 ( 3.432 -2.324 -0.007) 4.145 29.985 ( -3.502 -0.651 -0.295) 3.574 29.985 ( 3.502 -0.651 -0.295) 3.574 30.336 ( -2.256 -0.128 -1.831) 2.908 30.336 ( 2.256 -0.128 -1.831) 2.908 66.023 ( -4.751 -0.149 -1.621) 5.022 66.023 ( 4.751 -0.149 -1.621) 5.022 67.355 ( -1.487 -1.650 -0.323) 2.244 67.355 ( 1.487 -1.650 -0.323) 2.244 67.512 ( -1.157 0.202 -0.454) 1.259 67.512 ( 1.157 0.202 -0.454) 1.259 68.267 ( -6.786 -1.218 6.258) 9.311 68.267 ( 6.786 -1.218 6.258) 9.311 ======================= Grid point 192 (43/90) ======================= q-point: ( 0.38 0.38 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 12.855 12.855 -10.099) 20.797 1.686 ( 5.539 5.539 1.218) 7.927 1.788 ( 1.350 1.350 -1.305) 2.313 1.914 ( -1.883 -1.883 -4.399) 5.142 1.943 ( 4.240 4.240 -7.450) 9.563 2.156 ( -0.079 -0.079 -0.808) 0.816 2.886 ( -0.699 -0.699 0.264) 1.023 2.990 ( -4.754 -4.754 -1.944) 6.999 3.674 ( -0.131 -0.131 4.541) 4.545 3.686 ( -0.060 -0.060 3.030) 3.031 4.084 ( 5.865 5.865 -11.633) 14.287 4.312 ( -4.992 -4.992 -10.631) 12.762 11.478 ( 1.751 1.751 1.269) 2.782 11.561 ( -0.570 -0.570 0.029) 0.806 11.653 ( -0.659 -0.659 1.690) 1.930 11.723 ( -2.461 -2.461 0.489) 3.514 11.997 ( 1.175 1.175 0.515) 1.740 12.007 ( 0.748 0.748 0.684) 1.260 25.012 ( 0.948 0.948 -0.733) 1.528 25.028 ( 0.180 0.180 -0.343) 0.427 25.566 ( 5.457 5.457 -3.637) 8.531 25.650 ( 1.724 1.724 -4.653) 5.253 25.953 ( 0.073 0.073 0.130) 0.166 26.028 ( -3.452 -3.452 0.702) 4.932 29.939 ( 1.334 1.334 -0.321) 1.914 30.016 ( -2.168 -2.168 -0.502) 3.107 30.312 ( 0.955 0.955 -1.909) 2.338 30.360 ( -1.303 -1.303 -1.634) 2.463 65.968 ( 2.196 2.196 -3.998) 5.063 66.074 ( -2.523 -2.523 -3.038) 4.686 67.318 ( 0.224 0.224 0.803) 0.864 67.354 ( -1.300 -1.300 -0.946) 2.067 67.498 ( 0.252 0.252 0.096) 0.369 67.531 ( -0.916 -0.916 -0.689) 1.467 68.181 ( 2.816 2.816 8.196) 9.112 68.325 ( -4.120 -4.120 8.383) 10.209 ======================= Grid point 193 (44/90) ======================= q-point: (-0.50 0.38 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -7.576 11.121 -6.313) 14.864 1.685 ( 7.576 11.121 -6.313) 14.864 1.813 ( -4.104 2.442 -2.628) 5.451 1.813 ( 4.104 2.442 -2.628) 5.451 2.097 ( -5.920 -2.703 -5.680) 8.638 2.097 ( 5.920 -2.703 -5.680) 8.638 2.911 ( -2.773 -3.427 -1.053) 4.532 2.911 ( 2.773 -3.427 -1.053) 4.532 3.678 ( -0.452 -0.535 4.629) 4.681 3.678 ( 0.452 -0.535 4.629) 4.681 4.200 ( -5.563 1.457 -11.949) 13.260 4.200 ( 5.563 1.457 -11.949) 13.260 11.523 ( -2.448 1.737 0.798) 3.106 11.523 ( 2.448 1.737 0.798) 3.106 11.674 ( -2.109 -2.822 1.246) 3.737 11.674 ( 2.109 -2.822 1.246) 3.737 12.013 ( -0.260 1.157 0.706) 1.380 12.013 ( 0.260 1.157 0.706) 1.380 25.027 ( -0.385 0.642 -1.140) 1.364 25.027 ( 0.385 0.642 -1.140) 1.364 25.646 ( -2.104 3.915 -4.468) 6.302 25.646 ( 2.104 3.915 -4.468) 6.302 25.971 ( -1.859 -1.856 0.754) 2.733 25.971 ( 1.859 -1.856 0.754) 2.733 29.973 ( -1.933 -0.513 -0.463) 2.053 29.973 ( 1.933 -0.513 -0.463) 2.053 30.334 ( -1.210 -0.075 -1.725) 2.108 30.334 ( 1.210 -0.075 -1.725) 2.108 66.018 ( -2.681 -0.277 -4.794) 5.500 66.018 ( 2.681 -0.277 -4.794) 5.500 67.331 ( -0.906 -0.669 0.102) 1.131 67.331 ( 0.906 -0.669 0.102) 1.131 67.510 ( -0.934 -0.250 -0.076) 0.970 67.510 ( 0.934 -0.250 -0.076) 0.970 68.246 ( -3.522 -0.766 9.487) 10.149 68.246 ( 3.522 -0.766 9.487) 10.149 ======================= Grid point 206 (45/90) ======================= q-point: (-0.50 -0.50 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 0.000 0.000 -0.478) 0.478 1.806 ( 0.000 0.000 -0.478) 0.478 1.865 ( -0.000 -0.000 -7.087) 7.087 1.865 ( 0.000 0.000 -7.087) 7.087 2.045 ( 0.000 0.000 -10.430) 10.430 2.045 ( 0.000 0.000 -10.430) 10.430 2.875 ( 0.000 0.000 -1.151) 1.151 2.875 ( 0.000 0.000 -1.151) 1.151 3.671 ( 0.000 0.000 5.425) 5.425 3.671 ( 0.000 0.000 5.425) 5.425 4.214 ( 0.000 0.000 -12.658) 12.658 4.214 ( 0.000 0.000 -12.658) 12.658 11.549 ( -0.000 -0.000 0.066) 0.066 11.549 ( 0.000 0.000 0.066) 0.066 11.637 ( 0.000 0.000 2.302) 2.302 11.637 ( 0.000 0.000 2.302) 2.302 12.025 ( 0.000 0.000 0.778) 0.778 12.025 ( 0.000 0.000 0.778) 0.778 25.036 ( 0.000 0.000 -1.846) 1.846 25.036 ( 0.000 0.000 -1.846) 1.846 25.688 ( 0.000 0.000 -4.795) 4.795 25.688 ( 0.000 0.000 -4.795) 4.795 25.951 ( 0.000 0.000 1.135) 1.135 25.951 ( 0.000 0.000 1.135) 1.135 29.967 ( 0.000 0.000 -0.524) 0.524 29.967 ( 0.000 0.000 -0.524) 0.524 30.333 ( 0.000 0.000 -1.680) 1.680 30.333 ( 0.000 0.000 -1.680) 1.680 66.015 ( 0.000 0.000 -6.137) 6.137 66.015 ( 0.000 0.000 -6.137) 6.137 67.325 ( 0.000 0.000 0.328) 0.328 67.325 ( 0.000 0.000 0.328) 0.328 67.507 ( 0.000 0.000 0.091) 0.091 67.507 ( 0.000 0.000 0.091) 0.091 68.238 ( 0.000 0.000 10.795) 10.795 68.238 ( 0.000 0.000 10.795) 10.795 ======================= Grid point 243 (46/90) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 0.000 18.494) 18.494 1.334 ( -0.000 -0.000 18.494) 18.494 1.739 ( 0.000 0.000 9.813) 9.813 1.739 ( 0.000 0.000 9.813) 9.813 1.808 ( -0.000 0.000 23.833) 23.833 2.176 ( 0.000 0.000 2.710) 2.710 3.089 ( 0.000 0.000 -4.713) 4.713 3.089 ( -0.000 0.000 -4.713) 4.713 3.457 ( 0.000 0.000 -0.603) 0.603 3.457 ( -0.000 -0.000 -0.603) 0.603 3.682 ( 0.000 0.000 4.551) 4.551 5.167 ( 0.000 0.000 -6.807) 6.807 11.425 ( 0.000 0.000 -1.660) 1.660 11.650 ( -0.000 -0.000 0.108) 0.108 11.650 ( 0.000 0.000 0.108) 0.108 11.819 ( 0.000 0.000 -0.297) 0.297 11.819 ( 0.000 0.000 -0.297) 0.297 11.946 ( 0.000 0.000 -2.278) 2.278 25.001 ( 0.000 0.000 2.863) 2.863 25.001 ( 0.000 0.000 2.863) 2.863 25.278 ( 0.000 0.000 4.290) 4.290 25.278 ( 0.000 0.000 4.290) 4.290 25.821 ( 0.000 0.000 -0.066) 0.066 26.382 ( 0.000 0.000 -3.950) 3.950 29.743 ( 0.000 0.000 0.240) 0.240 30.161 ( -0.000 0.000 -3.340) 3.340 30.234 ( 0.000 0.000 -0.412) 0.412 30.541 ( -0.000 -0.000 -1.548) 1.548 65.750 ( 0.000 0.000 3.778) 3.778 66.676 ( -0.000 -0.000 20.353) 20.353 67.389 ( -0.000 0.000 -0.355) 0.355 67.406 ( -0.000 -0.000 -1.410) 1.410 67.406 ( -0.000 0.000 -1.410) 1.410 67.458 ( -0.000 0.000 -2.365) 2.365 67.458 ( 0.000 0.000 -2.365) 2.365 69.042 ( -0.000 0.000 -20.055) 20.055 ======================= Grid point 244 (47/90) ======================= q-point: ( 0.12 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -6.826 0.000 19.455) 20.618 1.355 ( 1.975 0.000 17.996) 18.104 1.726 ( -1.238 0.000 10.058) 10.133 1.749 ( 1.402 0.000 6.996) 7.136 1.908 ( 7.180 0.000 17.842) 19.233 2.149 ( -2.585 0.000 2.294) 3.456 3.103 ( 1.347 0.000 -4.605) 4.797 3.132 ( 3.978 0.000 -5.553) 6.831 3.443 ( -1.314 0.000 -0.828) 1.553 3.457 ( 0.192 0.000 -0.675) 0.701 3.700 ( 1.523 0.000 4.211) 4.478 5.052 ( -10.747 0.000 -5.835) 12.229 11.428 ( 0.305 0.000 -1.226) 1.264 11.634 ( -1.510 0.000 0.173) 1.520 11.667 ( 1.484 0.000 -0.013) 1.484 11.824 ( 0.335 0.000 -0.568) 0.660 11.829 ( 0.979 0.000 -0.274) 1.017 11.950 ( 0.315 0.000 -1.874) 1.900 25.014 ( 1.257 0.000 3.067) 3.314 25.024 ( 2.162 0.000 1.755) 2.785 25.270 ( -0.754 0.000 4.381) 4.446 25.296 ( 1.426 0.000 2.433) 2.820 25.839 ( 1.694 0.000 -0.364) 1.733 26.352 ( -2.750 0.000 -3.469) 4.427 29.763 ( 1.976 0.000 0.225) 1.989 30.168 ( 0.694 0.000 -3.209) 3.283 30.217 ( -1.631 0.000 -0.372) 1.672 30.518 ( -2.162 0.000 -1.537) 2.653 65.768 ( 1.811 0.000 3.302) 3.766 66.588 ( -7.139 0.000 15.713) 17.258 67.383 ( -0.250 0.000 -0.065) 0.259 67.409 ( 0.236 0.000 -1.464) 1.483 67.456 ( 0.712 0.000 -2.150) 2.264 67.456 ( -0.140 0.000 -2.347) 2.351 67.566 ( 12.177 0.000 0.602) 12.191 68.946 ( -8.422 0.000 -15.600) 17.728 ======================= Grid point 245 (48/90) ======================= q-point: ( 0.25 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 1.131 0.000 13.829) 13.876 1.411 ( 3.294 0.000 16.706) 17.028 1.689 ( -2.312 0.000 10.773) 11.018 1.799 ( 2.900 0.000 0.362) 2.923 2.008 ( -0.325 0.000 4.484) 4.496 2.105 ( 1.037 0.000 5.768) 5.860 3.143 ( 2.504 0.000 -4.281) 4.959 3.238 ( 5.950 0.000 -7.316) 9.429 3.404 ( -2.443 0.000 -1.427) 2.829 3.470 ( 1.047 0.000 -1.850) 2.125 3.738 ( 2.224 0.000 4.298) 4.839 4.755 ( -17.206 0.000 -3.978) 17.660 11.439 ( 0.775 0.000 -0.241) 0.812 11.593 ( -2.335 0.000 0.466) 2.381 11.704 ( 2.060 0.000 -0.150) 2.066 11.827 ( -0.165 0.000 -0.873) 0.889 11.857 ( 1.658 0.000 -0.162) 1.666 11.955 ( 0.025 0.000 -1.030) 1.031 25.050 ( 2.222 0.000 3.581) 4.214 25.084 ( 3.549 0.000 -0.700) 3.618 25.247 ( -1.509 0.000 4.580) 4.822 25.318 ( 0.308 0.000 -0.855) 0.909 25.888 ( 2.989 0.000 -0.873) 3.114 26.274 ( -4.733 0.000 -2.374) 5.295 29.821 ( 3.562 0.000 0.182) 3.567 30.168 ( -3.075 0.000 -0.267) 3.087 30.191 ( 1.579 0.000 -2.868) 3.274 30.457 ( -3.566 0.000 -1.582) 3.901 65.825 ( 3.727 0.000 2.157) 4.306 66.423 ( -8.551 0.000 9.014) 12.425 67.384 ( 0.362 0.000 -0.136) 0.387 67.416 ( 0.415 0.000 -1.611) 1.664 67.452 ( -0.279 0.000 -2.286) 2.303 67.461 ( -0.169 0.000 -2.072) 2.079 67.851 ( 14.259 0.000 3.064) 14.585 68.745 ( -10.097 0.000 -6.962) 12.265 ======================= Grid point 246 (49/90) ======================= q-point: ( 0.38 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 10.542 0.000 4.103) 11.312 1.485 ( 3.784 0.000 15.047) 15.516 1.632 ( -3.130 0.000 11.906) 12.311 1.765 ( -7.981 0.000 -2.703) 8.427 2.016 ( 4.387 0.000 -2.890) 5.254 2.148 ( 0.823 0.000 2.370) 2.509 3.203 ( 3.277 0.000 -3.750) 4.980 3.345 ( -3.223 0.000 -2.225) 3.917 3.363 ( 5.811 0.000 -8.769) 10.520 3.489 ( 0.267 0.000 -5.048) 5.055 3.813 ( 6.120 0.000 5.156) 8.003 4.377 ( -18.718 0.000 -1.385) 18.769 11.461 ( 1.398 0.000 0.667) 1.549 11.543 ( -2.417 0.000 0.889) 2.575 11.747 ( 2.042 0.000 -0.295) 2.063 11.814 ( -1.016 0.000 -0.803) 1.295 11.894 ( 1.782 0.000 0.009) 1.782 11.949 ( -0.676 0.000 -0.303) 0.741 25.102 ( 2.700 0.000 4.167) 4.966 25.164 ( 4.072 0.000 -3.065) 5.096 25.208 ( -2.194 0.000 4.705) 5.191 25.302 ( -1.876 0.000 -3.254) 3.756 25.961 ( 4.071 0.000 -0.963) 4.184 26.166 ( -5.487 0.000 -1.355) 5.652 29.905 ( 4.490 0.000 0.109) 4.491 30.093 ( -4.147 0.000 -0.130) 4.149 30.234 ( 2.636 0.000 -2.435) 3.588 30.378 ( -3.999 0.000 -1.748) 4.364 65.923 ( 5.868 0.000 1.169) 5.984 66.241 ( -8.887 0.000 3.980) 9.737 67.399 ( 1.101 0.000 -0.397) 1.170 67.425 ( 0.501 0.000 -1.810) 1.878 67.445 ( -0.405 0.000 -2.174) 2.212 67.450 ( -0.933 0.000 -1.532) 1.794 68.126 ( 12.249 0.000 4.167) 12.938 68.548 ( -9.194 0.000 -0.094) 9.194 ======================= Grid point 247 (50/90) ======================= q-point: (-0.50 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -12.597 0.000 -1.467) 12.682 1.539 ( 12.597 0.000 -1.467) 12.682 1.562 ( -3.653 0.000 13.374) 13.864 1.562 ( 3.653 0.000 13.374) 13.864 2.116 ( -3.818 0.000 -2.766) 4.714 2.116 ( 3.818 0.000 -2.766) 4.714 3.274 ( -3.526 0.000 -3.042) 4.656 3.274 ( 3.526 0.000 -3.042) 4.656 3.460 ( -3.233 0.000 -7.962) 8.593 3.460 ( 3.233 0.000 -7.962) 8.593 4.025 ( -14.427 0.000 2.654) 14.669 4.025 ( 14.427 0.000 2.654) 14.669 11.496 ( -2.018 0.000 1.057) 2.278 11.496 ( 2.018 0.000 1.057) 2.278 11.786 ( -1.680 0.000 -0.538) 1.764 11.786 ( 1.680 0.000 -0.538) 1.764 11.927 ( -1.385 0.000 0.034) 1.385 11.927 ( 1.385 0.000 0.034) 1.385 25.158 ( -2.653 0.000 4.583) 5.296 25.158 ( 2.653 0.000 4.583) 5.296 25.245 ( -3.523 0.000 -4.090) 5.399 25.245 ( 3.523 0.000 -4.090) 5.399 26.056 ( -5.080 0.000 -0.907) 5.160 26.056 ( 5.080 0.000 -0.907) 5.160 30.001 ( -4.666 0.000 0.003) 4.666 30.001 ( 4.666 0.000 0.003) 4.666 30.298 ( -3.581 0.000 -2.037) 4.120 30.298 ( 3.581 0.000 -2.037) 4.120 66.066 ( -7.893 0.000 1.452) 8.025 66.066 ( 7.893 0.000 1.452) 8.025 67.425 ( -1.341 0.000 -0.871) 1.599 67.425 ( 1.341 0.000 -0.871) 1.599 67.436 ( -0.490 0.000 -2.010) 2.069 67.436 ( 0.490 0.000 -2.010) 2.069 68.354 ( -9.972 0.000 3.435) 10.547 68.354 ( 9.972 0.000 3.435) 10.547 ======================= Grid point 253 (51/90) ======================= q-point: ( 0.12 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -6.441 -6.441 20.502) 22.434 1.405 ( 3.165 3.165 15.293) 15.935 1.722 ( -0.548 -0.548 6.712) 6.756 1.746 ( 0.329 0.329 7.574) 7.589 1.974 ( 4.883 4.883 13.912) 15.532 2.126 ( -2.017 -2.017 2.303) 3.665 3.044 ( -1.921 -1.921 -3.068) 4.098 3.233 ( 5.990 5.990 -7.262) 11.158 3.366 ( -3.992 -3.992 -1.028) 5.738 3.523 ( 3.044 3.044 -0.922) 4.402 3.712 ( 1.084 1.084 4.069) 4.348 4.951 ( -9.389 -9.389 -5.447) 14.352 11.431 ( 0.300 0.300 -0.816) 0.920 11.632 ( -0.809 -0.809 0.070) 1.146 11.666 ( 0.590 0.590 0.087) 0.838 11.813 ( -0.300 -0.300 -0.486) 0.645 11.854 ( 1.596 1.596 -0.530) 2.319 11.956 ( 0.448 0.448 -1.458) 1.590 24.994 ( -0.251 -0.251 2.269) 2.297 25.080 ( 3.633 3.633 1.708) 5.414 25.219 ( -2.539 -2.539 4.176) 5.507 25.357 ( 3.127 3.127 1.156) 4.570 25.853 ( 1.339 1.339 -0.510) 1.961 26.325 ( -2.610 -2.610 -3.020) 4.769 29.781 ( 1.727 1.727 0.205) 2.451 30.174 ( 0.678 0.678 -3.091) 3.236 30.201 ( -1.570 -1.570 -0.360) 2.249 30.497 ( -1.940 -1.940 -1.537) 3.145 65.783 ( 1.441 1.441 2.761) 3.431 66.521 ( -5.766 -5.766 12.575) 14.988 67.366 ( -0.628 -0.628 1.024) 1.356 67.402 ( -0.581 -0.581 -2.373) 2.511 67.462 ( 0.324 0.324 -2.382) 2.426 67.478 ( 0.822 0.822 -2.817) 3.048 67.678 ( 10.104 10.104 2.579) 14.521 68.870 ( -6.738 -6.738 -11.917) 15.259 ======================= Grid point 254 (52/90) ======================= q-point: ( 0.25 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 1.349 -6.087 14.818) 16.077 1.475 ( 3.773 4.322 12.658) 13.898 1.685 ( -2.925 0.410 6.957) 7.558 1.789 ( 3.428 -1.174 1.071) 3.779 2.012 ( -2.868 -0.516 1.141) 3.130 2.117 ( 2.532 1.475 6.927) 7.521 3.037 ( 1.074 -5.632 -2.542) 6.271 3.288 ( -3.608 -6.556 -1.685) 7.671 3.359 ( 6.056 7.141 -8.390) 12.572 3.577 ( 2.157 5.759 -2.077) 6.491 3.741 ( 1.879 0.340 4.247) 4.657 4.689 ( -15.449 -6.360 -4.555) 17.317 11.442 ( 0.791 0.311 0.093) 0.855 11.597 ( -2.232 0.285 0.319) 2.273 11.694 ( 1.828 -0.780 0.026) 1.988 11.809 ( -0.293 -1.009 -0.644) 1.232 11.889 ( 1.675 2.165 -0.394) 2.765 11.964 ( 0.266 0.826 -0.623) 1.068 25.006 ( 1.259 -1.825 1.664) 2.772 25.164 ( 4.052 4.642 0.510) 6.183 25.174 ( -1.589 -3.554 3.353) 5.138 25.401 ( 0.978 4.812 -0.894) 4.991 25.894 ( 2.559 0.550 -0.778) 2.730 26.250 ( -4.489 -2.225 -1.990) 5.391 29.832 ( 3.147 1.060 0.142) 3.323 30.153 ( -2.964 -1.401 -0.311) 3.293 30.197 ( 1.522 0.606 -2.776) 3.223 30.443 ( -3.219 -1.375 -1.582) 3.841 65.829 ( 3.085 0.428 1.439) 3.431 66.376 ( -7.945 -4.303 6.915) 11.378 67.363 ( 0.188 -1.278 0.844) 1.543 67.393 ( -0.266 -1.438 -2.016) 2.490 67.464 ( -0.059 0.658 -2.247) 2.342 67.487 ( 0.082 1.437 -2.670) 3.033 67.922 ( 12.537 6.464 4.420) 14.781 68.707 ( -8.258 -3.368 -4.502) 9.990 ======================= Grid point 255 (53/90) ======================= q-point: ( 0.38 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 10.100 -5.653 5.992) 13.033 1.553 ( 2.196 2.596 9.487) 10.078 1.606 ( -3.485 0.636 6.429) 7.340 1.799 ( -4.723 1.950 -0.804) 5.173 1.997 ( 4.222 -2.006 -3.387) 5.772 2.154 ( 0.002 0.404 1.489) 1.542 3.080 ( 2.851 -7.725 -2.851) 8.714 3.216 ( -3.415 -8.124 -2.465) 9.150 3.478 ( 5.283 7.068 -8.355) 12.152 3.603 ( -0.050 6.760 -4.678) 8.221 3.813 ( 6.148 0.036 4.424) 7.574 4.345 ( -17.144 -3.113 -2.676) 17.629 11.465 ( 1.442 0.372 0.876) 1.728 11.548 ( -2.421 0.477 0.816) 2.599 11.734 ( 1.940 -1.161 -0.153) 2.266 11.797 ( -0.912 -1.314 -0.632) 1.720 11.922 ( 1.497 2.201 0.009) 2.662 11.964 ( -0.377 1.335 0.038) 1.388 25.041 ( 2.101 -3.000 1.364) 3.908 25.132 ( -2.050 -4.322 2.506) 5.400 25.258 ( 4.448 6.051 -1.215) 7.608 25.395 ( -1.575 5.805 -2.054) 6.355 25.958 ( 3.678 -0.268 -0.751) 3.763 26.148 ( -5.178 -1.675 -1.029) 5.539 29.907 ( 4.051 0.201 0.037) 4.056 30.081 ( -3.952 -1.099 -0.217) 4.108 30.238 ( 2.486 0.403 -2.365) 3.455 30.371 ( -3.634 -0.665 -1.722) 4.076 65.913 ( 5.132 -0.953 0.202) 5.223 66.205 ( -8.417 -3.413 2.363) 9.385 67.372 ( 0.600 -1.740 -0.026) 1.841 67.389 ( -0.153 -1.982 -1.379) 2.419 67.463 ( 0.130 1.056 -1.939) 2.212 67.482 ( -0.480 1.611 -2.105) 2.694 68.168 ( 11.020 3.779 5.469) 12.870 68.542 ( -7.872 -0.480 1.626) 8.052 ======================= Grid point 256 (54/90) ======================= q-point: (-0.50 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -10.449 -4.865 3.691) 12.103 1.420 ( 10.449 -4.865 3.691) 12.103 1.675 ( -5.755 4.936 4.555) 8.845 1.675 ( 5.755 4.936 4.555) 8.845 2.106 ( -4.534 -1.165 -3.483) 5.835 2.106 ( 4.534 -1.165 -3.483) 5.835 3.146 ( -3.390 -8.466 -2.941) 9.582 3.146 ( 3.390 -8.466 -2.941) 9.582 3.567 ( -3.229 6.606 -6.660) 9.921 3.567 ( 3.229 6.606 -6.660) 9.921 4.019 ( -13.606 -0.612 0.957) 13.653 4.019 ( 13.606 -0.612 0.957) 13.653 11.501 ( -2.064 0.456 1.117) 2.391 11.501 ( 2.064 0.456 1.117) 2.391 11.771 ( -1.573 -1.309 -0.411) 2.087 11.771 ( 1.573 -1.309 -0.411) 2.087 11.949 ( -1.058 1.843 0.242) 2.139 11.949 ( 1.058 1.843 0.242) 2.139 25.087 ( -2.263 -3.854 1.676) 4.773 25.087 ( 2.263 -3.854 1.676) 4.773 25.341 ( -3.483 6.252 -2.182) 7.482 25.341 ( 3.483 6.252 -2.182) 7.482 26.045 ( -4.723 -1.013 -0.634) 4.872 26.045 ( 4.723 -1.013 -0.634) 4.872 29.995 ( -4.335 -0.574 -0.093) 4.374 29.995 ( 4.335 -0.574 -0.093) 4.374 30.298 ( -3.302 -0.023 -1.986) 3.853 30.298 ( 3.302 -0.023 -1.986) 3.853 66.041 ( -7.250 -2.330 0.190) 7.618 66.041 ( 7.250 -2.330 0.190) 7.618 67.383 ( -0.451 -2.092 -0.811) 2.288 67.383 ( 0.451 -2.092 -0.811) 2.288 67.471 ( -0.541 1.498 -1.758) 2.372 67.471 ( 0.541 1.498 -1.758) 2.372 68.372 ( -8.901 1.680 4.837) 10.269 68.372 ( 8.901 1.680 4.837) 10.269 ======================= Grid point 263 (55/90) ======================= q-point: ( 0.25 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 1.852 1.852 9.015) 9.387 1.559 ( 3.920 3.920 8.385) 10.052 1.723 ( 0.850 0.850 -1.067) 1.608 1.751 ( -0.193 -0.193 1.991) 2.009 1.967 ( -3.467 -3.467 -1.677) 5.182 2.155 ( 1.365 1.365 3.980) 4.423 2.954 ( -2.203 -2.203 -1.101) 3.304 3.162 ( -5.519 -5.519 -2.037) 8.066 3.497 ( 6.118 6.118 -8.652) 12.236 3.680 ( 4.219 4.219 -3.562) 6.949 3.752 ( 0.797 0.797 4.376) 4.519 4.504 ( -11.161 -11.161 -5.475) 16.707 11.453 ( 0.851 0.851 0.778) 1.432 11.593 ( -0.940 -0.940 0.032) 1.330 11.686 ( 0.298 0.298 0.597) 0.731 11.790 ( -0.930 -0.930 -0.510) 1.410 11.933 ( 2.025 2.025 -0.206) 2.872 11.984 ( 0.893 0.893 0.096) 1.267 24.987 ( -0.039 -0.039 0.674) 0.677 25.104 ( -2.625 -2.625 2.586) 4.525 25.276 ( 5.525 5.525 -0.785) 7.853 25.480 ( 2.532 2.532 -2.330) 4.272 25.913 ( 1.388 1.388 -0.543) 2.037 26.186 ( -3.802 -3.802 -1.090) 5.486 29.864 ( 2.027 2.027 0.023) 2.866 30.111 ( -2.613 -2.613 -0.386) 3.716 30.216 ( 1.309 1.309 -2.519) 3.126 30.404 ( -2.302 -2.302 -1.593) 3.624 65.846 ( 1.330 1.330 -0.329) 1.910 66.258 ( -6.827 -6.827 2.511) 9.976 67.345 ( -0.421 -0.421 1.036) 1.195 67.369 ( -0.849 -0.849 -1.542) 1.954 67.473 ( 0.277 0.277 -1.872) 1.913 67.506 ( 0.393 0.393 -2.844) 2.898 68.088 ( 8.880 8.880 6.661) 14.215 68.624 ( -4.404 -4.404 0.762) 6.275 ======================= Grid point 264 (56/90) ======================= q-point: ( 0.38 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 10.632 2.098 0.541) 10.851 1.588 ( -5.649 3.650 1.009) 6.801 1.677 ( 1.903 3.840 2.589) 5.007 1.819 ( -0.094 -0.281 -1.710) 1.735 1.926 ( 3.204 -4.784 -4.526) 7.324 2.149 ( -2.261 -1.302 -1.651) 3.088 2.944 ( 0.996 -5.044 -1.277) 5.297 3.061 ( -4.254 -6.587 -2.246) 8.157 3.608 ( 4.526 5.363 -6.859) 9.813 3.721 ( -0.606 4.499 -2.785) 5.326 3.817 ( 6.332 0.416 0.406) 6.358 4.249 ( -12.970 -6.025 -5.300) 15.252 11.478 ( 1.534 0.942 1.222) 2.176 11.560 ( -2.079 0.533 0.467) 2.197 11.706 ( 1.450 -1.340 0.653) 2.080 11.768 ( -1.238 -1.507 -0.180) 1.959 11.969 ( 1.458 2.234 0.237) 2.679 11.996 ( 0.237 1.612 0.540) 1.716 24.999 ( 1.088 -1.120 -0.043) 1.562 25.060 ( -1.788 -2.588 1.156) 3.351 25.384 ( 4.760 5.930 -2.179) 7.910 25.501 ( -0.426 4.227 -3.080) 5.247 25.953 ( 2.526 -0.108 -0.197) 2.536 26.101 ( -4.291 -2.783 -0.243) 5.120 29.915 ( 2.840 0.548 -0.149) 2.896 30.049 ( -3.328 -1.945 -0.400) 3.876 30.251 ( 2.015 0.831 -2.172) 3.077 30.352 ( -2.653 -1.117 -1.663) 3.324 65.890 ( 3.115 -1.059 -2.113) 3.910 66.110 ( -7.123 -5.435 -1.183) 9.038 67.343 ( 0.180 -0.924 0.343) 1.002 67.357 ( -0.396 -1.131 -0.668) 1.371 67.479 ( 0.473 0.546 -1.442) 1.613 67.505 ( -0.416 0.590 -2.145) 2.263 68.266 ( 8.121 5.334 8.124) 12.665 68.529 ( -4.898 -0.791 5.410) 7.341 ======================= Grid point 265 (57/90) ======================= q-point: (-0.50 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -11.789 2.499 -2.364) 12.281 1.389 ( 11.789 2.499 -2.364) 12.281 1.753 ( -4.099 2.697 1.533) 5.140 1.753 ( 4.099 2.697 1.533) 5.140 2.057 ( -6.443 -3.846 -5.870) 9.527 2.057 ( 6.443 -3.846 -5.870) 9.527 2.987 ( -2.969 -6.531 -1.945) 7.433 2.987 ( 2.969 -6.531 -1.945) 7.433 3.683 ( -2.809 4.490 -3.958) 6.612 3.683 ( 2.809 4.490 -3.958) 6.612 3.997 ( -10.929 -1.525 -3.428) 11.555 3.997 ( 10.929 -1.525 -3.428) 11.555 11.515 ( -2.070 0.943 1.082) 2.519 11.515 ( 2.070 0.943 1.082) 2.519 11.739 ( -1.559 -1.746 0.283) 2.357 11.739 ( 1.559 -1.746 0.283) 2.357 11.992 ( -0.666 2.109 0.565) 2.282 11.992 ( 0.666 2.109 0.565) 2.282 25.027 ( -1.511 -1.998 0.081) 2.506 25.027 ( 1.511 -1.998 0.081) 2.506 25.465 ( -2.977 5.475 -3.044) 6.936 25.465 ( 2.977 5.475 -3.044) 6.936 26.017 ( -3.690 -1.537 0.055) 3.998 26.017 ( 3.690 -1.537 0.055) 3.998 29.979 ( -3.359 -0.871 -0.312) 3.484 29.979 ( 3.359 -0.871 -0.312) 3.484 30.298 ( -2.518 0.004 -1.856) 3.128 30.298 ( 2.518 0.004 -1.856) 3.128 65.978 ( -5.464 -3.472 -2.696) 7.013 65.978 ( 5.464 -3.472 -2.696) 7.013 67.349 ( -0.343 -1.157 -0.180) 1.220 67.349 ( 0.343 -1.157 -0.180) 1.220 67.492 ( -0.713 0.651 -1.479) 1.767 67.492 ( 0.713 0.651 -1.479) 1.767 68.415 ( -6.328 2.255 7.893) 10.364 68.415 ( 6.328 2.255 7.893) 10.364 ======================= Grid point 273 (58/90) ======================= q-point: ( 0.38 0.38 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 10.219 10.219 -6.585) 15.881 1.707 ( 3.060 3.060 -0.559) 4.363 1.724 ( -1.121 -1.121 -5.618) 5.837 1.783 ( 1.564 1.564 -6.683) 7.039 1.842 ( -2.071 -2.071 -1.856) 3.467 2.086 ( -5.053 -5.053 -6.213) 9.469 2.878 ( -1.352 -1.352 -0.960) 2.139 2.949 ( -4.337 -4.337 -2.000) 6.451 3.699 ( 3.519 3.519 -3.474) 6.069 3.777 ( 0.416 0.416 5.235) 5.268 3.850 ( 3.646 3.646 -10.628) 11.813 4.107 ( -7.464 -7.464 -7.534) 12.969 11.504 ( 1.525 1.525 1.204) 2.469 11.561 ( -0.544 -0.544 0.055) 0.772 11.689 ( -0.087 -0.087 1.756) 1.760 11.735 ( -1.627 -1.627 0.641) 2.389 12.009 ( 1.491 1.491 0.572) 2.184 12.023 ( 0.853 0.853 0.785) 1.439 24.991 ( 0.175 0.175 -1.161) 1.188 25.022 ( -1.310 -1.310 -0.401) 1.895 25.492 ( 4.365 4.365 -3.443) 7.068 25.560 ( 1.384 1.384 -3.956) 4.414 25.958 ( 0.762 0.762 0.449) 1.167 26.040 ( -2.929 -2.929 0.527) 4.176 29.932 ( 1.145 1.145 -0.366) 1.661 30.005 ( -2.214 -2.214 -0.528) 3.175 30.272 ( 1.185 1.185 -1.921) 2.549 30.326 ( -1.333 -1.333 -1.637) 2.497 65.880 ( 0.348 0.348 -4.393) 4.421 65.997 ( -5.130 -5.130 -4.223) 8.394 67.333 ( -0.127 -0.127 0.272) 0.326 67.341 ( -0.447 -0.447 0.058) 0.635 67.489 ( 0.489 0.489 -0.917) 1.148 67.508 ( -0.190 -0.190 -1.501) 1.525 68.373 ( 4.772 4.772 10.216) 12.244 68.506 ( -1.663 -1.663 8.865) 9.172 ======================= Grid point 274 (59/90) ======================= q-point: (-0.50 0.38 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -11.699 9.233 -8.748) 17.281 1.519 ( 11.699 9.233 -8.748) 17.281 1.791 ( -2.317 1.063 -0.287) 2.565 1.791 ( 2.317 1.063 -0.287) 2.565 1.942 ( -8.545 -7.290 -9.472) 14.693 1.942 ( 8.545 -7.290 -9.472) 14.693 2.884 ( -1.826 -3.342 -1.449) 4.074 2.884 ( 1.826 -3.342 -1.449) 4.074 3.755 ( -2.028 2.621 1.012) 3.465 3.755 ( 2.028 2.621 1.012) 3.465 3.959 ( -6.535 -1.970 -9.429) 11.640 3.959 ( 6.535 -1.970 -9.429) 11.640 11.537 ( -1.608 1.044 0.602) 2.009 11.537 ( 1.608 1.044 0.602) 2.009 11.704 ( -1.300 -1.489 1.559) 2.517 11.704 ( 1.300 -1.489 1.559) 2.517 12.028 ( -0.355 1.306 0.786) 1.565 12.028 ( 0.355 1.306 0.786) 1.565 25.001 ( -0.751 -0.629 -1.370) 1.685 25.001 ( 0.751 -0.629 -1.370) 1.685 25.556 ( -1.739 3.187 -4.123) 5.494 25.556 ( 1.739 3.187 -4.123) 5.494 25.988 ( -2.066 -1.198 0.797) 2.518 25.988 ( 2.066 -1.198 0.797) 2.518 29.963 ( -1.838 -0.652 -0.516) 2.018 29.963 ( 1.838 -0.652 -0.516) 2.018 30.298 ( -1.358 0.023 -1.719) 2.191 30.298 ( 1.358 0.023 -1.719) 2.191 65.913 ( -2.906 -2.553 -5.332) 6.588 65.913 ( 2.906 -2.553 -5.332) 6.588 67.335 ( -0.219 -0.334 0.242) 0.466 67.335 ( 0.219 -0.334 0.242) 0.466 67.500 ( -0.525 0.185 -0.895) 1.054 67.500 ( 0.525 0.185 -0.895) 1.054 68.456 ( -3.221 1.507 10.591) 11.172 68.456 ( 3.221 1.507 10.591) 11.172 ======================= Grid point 287 (60/90) ======================= q-point: (-0.50 -0.50 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( -0.000 -0.000 -9.789) 9.789 1.691 ( 0.000 0.000 -9.789) 9.789 1.779 ( 0.000 0.000 -6.308) 6.308 1.779 ( 0.000 0.000 -6.308) 6.308 1.819 ( 0.000 0.000 -7.181) 7.181 1.819 ( 0.000 0.000 -7.181) 7.181 2.850 ( 0.000 0.000 -1.301) 1.301 2.850 ( 0.000 0.000 -1.301) 1.301 3.786 ( 0.000 0.000 5.573) 5.573 3.786 ( 0.000 0.000 5.573) 5.573 3.933 ( -0.000 -0.000 -14.248) 14.248 3.933 ( 0.000 0.000 -14.248) 14.248 11.550 ( -0.000 -0.000 0.073) 0.073 11.550 ( 0.000 0.000 0.073) 0.073 11.686 ( 0.000 0.000 2.439) 2.439 11.686 ( 0.000 0.000 2.439) 2.439 12.042 ( 0.000 0.000 0.863) 0.863 12.042 ( 0.000 0.000 0.863) 0.863 24.996 ( 0.000 0.000 -2.002) 2.002 24.996 ( 0.000 0.000 -2.002) 2.002 25.590 ( 0.000 0.000 -4.567) 4.567 25.590 ( 0.000 0.000 -4.567) 4.567 25.974 ( 0.000 0.000 1.126) 1.126 25.974 ( 0.000 0.000 1.126) 1.126 29.955 ( 0.000 0.000 -0.595) 0.595 29.955 ( 0.000 0.000 -0.595) 0.595 30.298 ( 0.000 0.000 -1.660) 1.660 30.298 ( 0.000 0.000 -1.660) 1.660 65.885 ( 0.000 0.000 -6.349) 6.349 65.885 ( 0.000 0.000 -6.349) 6.349 67.332 ( 0.000 0.000 0.353) 0.353 67.332 ( 0.000 0.000 0.353) 0.353 67.502 ( 0.000 0.000 -0.588) 0.588 67.502 ( 0.000 0.000 -0.588) 0.588 68.472 ( 0.000 0.000 11.628) 11.628 68.472 ( 0.000 0.000 11.628) 11.628 ======================= Grid point 324 (61/90) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -0.000 -0.000 13.924) 13.924 1.667 ( -0.000 0.000 13.924) 13.924 1.917 ( 0.000 -0.000 7.245) 7.245 1.917 ( 0.000 0.000 7.245) 7.245 2.178 ( -0.000 -0.000 7.729) 7.729 2.268 ( -0.000 -0.000 10.656) 10.656 2.985 ( 0.000 0.000 -5.218) 5.218 2.985 ( 0.000 0.000 -5.218) 5.218 3.442 ( 0.000 0.000 -0.753) 0.753 3.442 ( 0.000 0.000 -0.753) 0.753 3.765 ( -0.000 0.000 3.434) 3.434 5.033 ( -0.000 0.000 -5.977) 5.977 11.394 ( 0.000 0.000 -1.271) 1.271 11.653 ( -0.000 -0.000 0.207) 0.207 11.653 ( 0.000 0.000 0.207) 0.207 11.812 ( 0.000 0.000 -0.371) 0.371 11.812 ( 0.000 0.000 -0.371) 0.371 11.904 ( 0.000 0.000 -1.747) 1.747 25.058 ( 0.000 0.000 2.528) 2.528 25.058 ( -0.000 0.000 2.528) 2.528 25.353 ( -0.000 0.000 2.992) 2.992 25.353 ( 0.000 0.000 2.992) 2.992 25.820 ( 0.000 0.000 -0.074) 0.074 26.309 ( 0.000 0.000 -3.001) 3.001 29.747 ( 0.000 0.000 0.183) 0.183 30.099 ( 0.000 0.000 -2.551) 2.551 30.226 ( 0.000 0.000 -0.313) 0.313 30.512 ( -0.000 -0.000 -1.221) 1.221 65.821 ( 0.000 0.000 3.023) 3.023 67.111 ( -0.000 0.000 22.036) 22.036 67.381 ( 0.000 0.000 -0.423) 0.423 67.381 ( -0.000 -0.000 -0.984) 0.984 67.381 ( -0.000 -0.000 -0.984) 0.984 67.413 ( 0.000 0.000 -1.932) 1.932 67.413 ( 0.000 0.000 -1.932) 1.932 68.612 ( -0.000 -0.000 -21.838) 21.838 ======================= Grid point 325 (62/90) ======================= q-point: ( 0.12 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -6.225 0.000 15.633) 16.827 1.680 ( 1.215 0.000 13.600) 13.654 1.879 ( -3.189 0.000 5.508) 6.365 1.909 ( -0.764 0.000 7.476) 7.515 2.139 ( -3.841 0.000 3.329) 5.082 2.253 ( -1.351 0.000 8.955) 9.057 3.001 ( 1.597 0.000 -5.075) 5.321 3.025 ( 3.549 0.000 -4.763) 5.940 3.424 ( -1.765 0.000 -0.983) 2.020 3.440 ( -0.274 0.000 -0.980) 1.018 3.780 ( 1.380 0.000 3.413) 3.681 4.933 ( -9.324 0.000 -5.273) 10.712 11.405 ( 1.018 0.000 -0.950) 1.392 11.638 ( -1.398 0.000 0.214) 1.414 11.667 ( 1.296 0.000 0.099) 1.300 11.813 ( 0.067 0.000 -0.466) 0.471 11.823 ( 1.070 0.000 -0.310) 1.114 11.916 ( 0.978 0.000 -1.420) 1.724 25.061 ( 0.357 0.000 1.701) 1.738 25.074 ( 1.573 0.000 2.656) 3.087 25.344 ( -0.983 0.000 1.997) 2.226 25.348 ( -0.577 0.000 3.083) 3.136 25.834 ( 1.389 0.000 -0.137) 1.396 26.288 ( -2.010 0.000 -2.684) 3.354 29.767 ( 1.952 0.000 0.173) 1.960 30.109 ( 0.931 0.000 -2.440) 2.612 30.210 ( -1.561 0.000 -0.282) 1.586 30.489 ( -2.148 0.000 -1.205) 2.463 65.830 ( 0.926 0.000 2.591) 2.752 66.877 ( -14.963 0.000 11.777) 19.042 67.377 ( -0.328 0.000 -0.507) 0.603 67.383 ( 0.135 0.000 -1.033) 1.042 67.409 ( 0.308 0.000 -2.298) 2.318 67.412 ( -0.098 0.000 -1.909) 1.911 67.640 ( 16.328 0.000 7.112) 17.809 68.600 ( -0.999 0.000 -17.842) 17.870 ======================= Grid point 326 (63/90) ======================= q-point: ( 0.25 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -5.315 0.000 15.232) 16.133 1.714 ( 2.034 0.000 12.733) 12.894 1.810 ( -3.230 0.000 0.616) 3.288 1.886 ( -1.426 0.000 8.131) 8.255 2.025 ( -6.561 0.000 -0.535) 6.583 2.211 ( -2.913 0.000 2.096) 3.589 3.049 ( 2.984 0.000 -4.667) 5.539 3.115 ( 4.925 0.000 -4.597) 6.737 3.372 ( -3.198 0.000 -1.595) 3.574 3.427 ( -1.045 0.000 -2.171) 2.409 3.822 ( 2.810 0.000 3.640) 4.598 4.676 ( -14.840 0.000 -3.330) 15.209 11.434 ( 1.715 0.000 -0.204) 1.727 11.602 ( -1.984 0.000 0.396) 2.023 11.702 ( 1.902 0.000 -0.091) 1.905 11.812 ( -0.261 0.000 -0.594) 0.649 11.854 ( 1.828 0.000 -0.164) 1.836 11.936 ( 0.787 0.000 -0.772) 1.103 25.076 ( 1.179 0.000 -0.183) 1.193 25.119 ( 2.696 0.000 2.972) 4.013 25.310 ( -2.369 0.000 -0.166) 2.374 25.329 ( -1.286 0.000 3.295) 3.537 25.877 ( 2.773 0.000 -0.258) 2.784 26.228 ( -3.732 0.000 -1.940) 4.206 29.825 ( 3.512 0.000 0.143) 3.515 30.138 ( 1.961 0.000 -2.155) 2.913 30.163 ( -2.960 0.000 -0.200) 2.967 30.428 ( -3.634 0.000 -1.208) 3.830 65.863 ( 2.456 0.000 1.510) 2.883 66.573 ( -14.315 0.000 5.525) 15.344 67.372 ( 0.035 0.000 -1.075) 1.075 67.387 ( 0.241 0.000 -1.168) 1.192 67.409 ( -0.189 0.000 -1.839) 1.848 67.415 ( 0.255 0.000 -1.979) 1.996 67.970 ( 15.063 0.000 8.189) 17.145 68.576 ( -1.419 0.000 -9.299) 9.406 ======================= Grid point 327 (64/90) ======================= q-point: ( 0.38 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 2.134 0.000 8.940) 9.191 1.715 ( -7.294 0.000 -2.003) 7.564 1.760 ( 2.339 0.000 11.557) 11.791 1.851 ( -1.930 0.000 9.111) 9.313 1.938 ( 0.065 0.000 -4.288) 4.288 2.128 ( -5.155 0.000 -4.677) 6.960 3.121 ( 3.951 0.000 -4.045) 5.654 3.219 ( 5.066 0.000 -5.170) 7.238 3.296 ( -4.085 0.000 -2.415) 4.746 3.391 ( -2.631 0.000 -4.254) 5.002 3.908 ( 5.967 0.000 3.930) 7.145 4.359 ( -15.146 0.000 -0.349) 15.150 11.473 ( 2.025 0.000 0.501) 2.086 11.559 ( -2.099 0.000 0.700) 2.213 11.741 ( 1.865 0.000 -0.258) 1.883 11.800 ( -0.870 0.000 -0.570) 1.040 11.894 ( 1.916 0.000 -0.008) 1.916 11.943 ( -0.189 0.000 -0.226) 0.295 25.113 ( 2.445 0.000 -1.957) 3.131 25.180 ( 3.107 0.000 3.311) 4.541 25.248 ( -3.469 0.000 -2.032) 4.020 25.294 ( -2.109 0.000 3.484) 4.073 25.948 ( 4.018 0.000 -0.393) 4.037 26.139 ( -4.743 0.000 -1.173) 4.886 29.907 ( 4.411 0.000 0.090) 4.411 30.090 ( -4.020 0.000 -0.094) 4.022 30.190 ( 3.030 0.000 -1.805) 3.527 30.346 ( -4.186 0.000 -1.299) 4.383 65.939 ( 5.124 0.000 0.391) 5.139 66.297 ( -12.163 0.000 1.607) 12.269 67.381 ( 0.841 0.000 -1.264) 1.519 67.392 ( 0.299 0.000 -1.354) 1.386 67.404 ( -0.262 0.000 -1.717) 1.737 67.415 ( -0.322 0.000 -1.456) 1.491 68.244 ( 11.327 0.000 6.819) 13.221 68.532 ( -3.176 0.000 -1.491) 3.509 ======================= Grid point 328 (65/90) ======================= q-point: (-0.50 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -8.275 0.000 1.726) 8.453 1.539 ( 8.275 0.000 1.726) 8.453 1.808 ( -2.255 0.000 10.295) 10.539 1.808 ( 2.255 0.000 10.295) 10.539 2.011 ( -5.587 0.000 -7.403) 9.275 2.011 ( 5.587 0.000 -7.403) 9.275 3.208 ( -4.340 0.000 -3.270) 5.434 3.208 ( 4.340 0.000 -3.270) 5.434 3.318 ( -4.348 0.000 -5.450) 6.972 3.318 ( 4.348 0.000 -5.450) 6.972 4.083 ( -11.139 0.000 2.668) 11.454 4.083 ( 11.139 0.000 2.668) 11.454 11.516 ( -2.100 0.000 0.814) 2.253 11.516 ( 2.100 0.000 0.814) 2.253 11.776 ( -1.463 0.000 -0.425) 1.524 11.776 ( 1.463 0.000 -0.425) 1.524 11.928 ( -1.274 0.000 0.023) 1.274 11.928 ( 1.274 0.000 0.023) 1.274 25.175 ( -3.468 0.000 -2.699) 4.394 25.175 ( 3.468 0.000 -2.699) 4.394 25.242 ( -2.826 0.000 3.507) 4.504 25.242 ( 2.826 0.000 3.507) 4.504 26.039 ( -4.796 0.000 -0.652) 4.840 26.039 ( 4.796 0.000 -0.652) 4.840 30.001 ( -4.557 0.000 0.009) 4.557 30.001 ( 4.557 0.000 0.009) 4.557 30.262 ( -3.888 0.000 -1.501) 4.168 30.262 ( 3.888 0.000 -1.501) 4.168 66.081 ( -8.731 0.000 0.111) 8.732 66.081 ( 8.731 0.000 0.111) 8.732 67.399 ( -0.303 0.000 -1.549) 1.578 67.399 ( 0.303 0.000 -1.549) 1.578 67.402 ( -0.951 0.000 -1.244) 1.566 67.402 ( 0.951 0.000 -1.244) 1.566 68.431 ( -6.883 0.000 3.760) 7.843 68.431 ( 6.883 0.000 3.760) 7.843 ======================= Grid point 334 (66/90) ======================= q-point: ( 0.12 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( -6.029 -6.029 17.931) 19.855 1.684 ( 0.780 0.780 11.754) 11.806 1.848 ( -3.058 -3.058 5.281) 6.825 1.889 ( -1.407 -1.407 6.202) 6.514 2.105 ( -3.461 -3.461 1.050) 5.006 2.244 ( -1.013 -1.013 6.636) 6.789 2.966 ( -0.893 -0.893 -4.243) 4.427 3.105 ( 5.064 5.064 -5.233) 8.870 3.346 ( -4.351 -4.351 -0.972) 6.230 3.497 ( 2.284 2.284 -1.587) 3.599 3.791 ( 1.061 1.061 3.435) 3.748 4.842 ( -8.552 -8.552 -4.756) 12.995 11.416 ( 0.977 0.977 -0.640) 1.523 11.634 ( -0.843 -0.843 0.169) 1.204 11.668 ( 0.611 0.611 0.081) 0.868 11.803 ( -0.412 -0.412 -0.484) 0.758 11.846 ( 1.593 1.593 -0.327) 2.276 11.929 ( 1.119 1.119 -1.086) 1.920 25.039 ( -0.822 -0.822 1.981) 2.296 25.116 ( 2.714 2.714 1.663) 4.182 25.290 ( -2.870 -2.870 2.702) 4.876 25.387 ( 1.426 1.426 1.515) 2.523 25.847 ( 1.208 1.208 -0.140) 1.715 26.268 ( -1.897 -1.897 -2.372) 3.581 29.785 ( 1.690 1.690 0.158) 2.396 30.118 ( 0.895 0.895 -2.339) 2.660 30.194 ( -1.539 -1.539 -0.267) 2.193 30.469 ( -1.936 -1.936 -1.194) 2.987 65.834 ( 0.458 0.458 2.125) 2.222 66.742 ( -11.119 -11.119 8.590) 17.918 67.360 ( -0.728 -0.728 -1.255) 1.623 67.388 ( -0.007 -0.007 0.686) 0.686 67.409 ( 0.190 0.190 -2.580) 2.594 67.420 ( 0.453 0.453 -2.698) 2.773 67.787 ( 12.067 12.067 8.233) 18.947 68.597 ( -0.291 -0.291 -14.349) 14.354 ======================= Grid point 335 (67/90) ======================= q-point: ( 0.25 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -5.281 -5.756 17.031) 18.737 1.712 ( 1.795 0.081 10.106) 10.264 1.775 ( -3.693 -3.208 1.636) 5.158 1.854 ( -2.007 -2.575 5.072) 6.032 2.004 ( -5.588 -2.288 -0.968) 6.116 2.204 ( -3.040 -0.961 0.371) 3.210 2.972 ( 1.344 -3.933 -3.489) 5.427 3.215 ( 5.486 6.122 -5.577) 9.934 3.255 ( -4.357 -6.712 -1.460) 8.134 3.523 ( 0.156 4.668 -3.000) 5.551 3.825 ( 2.363 0.315 3.638) 4.349 4.606 ( -13.656 -6.613 -3.190) 15.505 11.443 ( 1.643 0.864 0.060) 1.857 11.603 ( -1.869 0.017 0.296) 1.893 11.695 ( 1.701 -0.428 0.007) 1.754 11.796 ( -0.359 -0.950 -0.556) 1.158 11.883 ( 1.942 2.178 -0.194) 2.924 11.953 ( 0.990 1.449 -0.454) 1.813 25.034 ( 0.340 -2.224 1.047) 2.481 25.179 ( 3.394 3.944 0.981) 5.295 25.229 ( -3.067 -4.274 1.861) 5.580 25.400 ( -0.272 3.275 0.462) 3.318 25.885 ( 2.484 0.733 -0.151) 2.594 26.212 ( -3.525 -1.575 -1.640) 4.194 29.835 ( 3.071 0.985 0.110) 3.226 30.146 ( 1.854 0.769 -2.063) 2.878 30.148 ( -2.872 -1.446 -0.233) 3.224 30.414 ( -3.274 -1.363 -1.197) 3.743 65.854 ( 1.651 -0.806 0.954) 2.070 66.485 ( -12.954 -7.850 3.748) 15.604 67.350 ( -0.146 -1.232 -1.186) 1.717 67.387 ( -0.145 -0.379 0.553) 0.687 67.413 ( 0.228 0.620 -2.491) 2.577 67.430 ( 0.461 0.912 -2.609) 2.802 68.059 ( 13.190 7.862 8.542) 17.572 68.589 ( -0.614 1.150 -6.884) 7.007 ======================= Grid point 336 (68/90) ======================= q-point: ( 0.38 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 2.281 -5.520 10.337) 11.939 1.663 ( -7.961 -4.446 0.626) 9.140 1.754 ( 2.198 -0.302 8.197) 8.491 1.828 ( -0.457 -1.949 2.199) 2.974 1.925 ( -0.727 -1.771 -2.232) 2.940 2.115 ( -5.545 -1.578 -5.517) 7.980 3.016 ( 2.875 -6.138 -3.072) 7.441 3.167 ( -4.154 -7.735 -2.165) 9.043 3.327 ( 5.311 6.491 -6.024) 10.326 3.501 ( -2.333 5.998 -4.959) 8.125 3.900 ( 5.371 -0.698 3.757) 6.591 4.313 ( -13.938 -4.255 -0.529) 14.583 11.481 ( 1.935 0.700 0.669) 2.164 11.563 ( -2.009 0.300 0.634) 2.128 11.731 ( 1.741 -0.781 -0.134) 1.913 11.785 ( -0.777 -1.099 -0.505) 1.437 11.922 ( 1.798 2.323 0.049) 2.938 11.964 ( 0.020 1.823 0.032) 1.823 25.054 ( 1.678 -3.378 0.013) 3.772 25.163 ( -3.179 -4.709 0.605) 5.714 25.253 ( 3.593 4.697 0.512) 5.936 25.376 ( -1.958 4.479 0.054) 4.888 25.949 ( 3.699 0.113 -0.204) 3.706 26.128 ( -4.475 -1.096 -0.895) 4.693 29.908 ( 3.943 0.071 0.030) 3.944 30.077 ( -3.856 -1.237 -0.155) 4.052 30.195 ( 2.864 0.538 -1.740) 3.394 30.339 ( -3.795 -0.611 -1.269) 4.048 65.911 ( 4.181 -2.517 -0.286) 4.888 66.232 ( -11.252 -6.003 0.428) 12.761 67.355 ( 0.544 -1.417 -0.951) 1.791 67.381 ( -0.444 -0.929 -0.022) 1.030 67.421 ( 0.486 1.189 -2.084) 2.448 67.436 ( 0.036 1.226 -2.166) 2.489 68.304 ( 10.263 5.405 7.355) 13.735 68.560 ( -2.494 2.501 -0.005) 3.532 ======================= Grid point 337 (69/90) ======================= q-point: (-0.50 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -8.479 -5.077 3.286) 10.415 1.480 ( 8.479 -5.077 3.286) 10.415 1.800 ( -2.084 -0.583 6.097) 6.469 1.800 ( 2.084 -0.583 6.097) 6.469 1.991 ( -5.794 -2.315 -7.345) 9.637 1.991 ( 5.794 -2.315 -7.345) 9.637 3.086 ( -3.739 -7.449 -2.736) 8.773 3.086 ( 3.739 -7.449 -2.736) 8.773 3.429 ( -4.424 6.472 -6.065) 9.912 3.429 ( 4.424 6.472 -6.065) 9.912 4.060 ( -10.212 -2.158 2.354) 10.700 4.060 ( 10.212 -2.158 2.354) 10.700 11.522 ( -2.007 0.509 0.854) 2.239 11.522 ( 2.007 0.509 0.854) 2.239 11.763 ( -1.338 -0.989 -0.328) 1.696 11.763 ( 1.338 -0.989 -0.328) 1.696 11.953 ( -1.082 2.147 0.188) 2.411 11.953 ( 1.082 2.147 0.188) 2.411 25.101 ( -2.760 -4.291 -0.205) 5.107 25.101 ( 2.760 -4.291 -0.205) 5.107 25.323 ( -3.116 4.923 0.183) 5.829 25.323 ( 3.116 4.923 0.183) 5.829 26.034 ( -4.491 -0.518 -0.409) 4.539 26.034 ( 4.491 -0.518 -0.409) 4.539 29.993 ( -4.220 -0.737 -0.066) 4.284 29.993 ( 4.220 -0.737 -0.066) 4.284 30.262 ( -3.590 0.077 -1.450) 3.873 30.262 ( 3.590 0.077 -1.450) 3.873 66.034 ( -7.803 -4.311 -0.744) 8.946 66.034 ( 7.803 -4.311 -0.744) 8.946 67.369 ( -0.698 -1.333 -0.547) 1.601 67.369 ( 0.698 -1.333 -0.547) 1.601 67.431 ( -0.448 1.402 -1.925) 2.423 67.431 ( 0.448 1.402 -1.925) 2.423 68.474 ( -6.143 3.789 4.662) 8.592 68.474 ( 6.143 3.789 4.662) 8.592 ======================= Grid point 344 (70/90) ======================= q-point: ( 0.25 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -4.995 -4.995 15.923) 17.419 1.700 ( -3.477 -3.477 0.533) 4.946 1.725 ( 0.962 0.962 5.761) 5.920 1.786 ( -3.930 -3.930 1.278) 5.703 1.935 ( -3.858 -3.858 -1.305) 5.610 2.158 ( -3.728 -3.728 -3.936) 6.579 2.915 ( -1.508 -1.508 -2.417) 3.223 3.125 ( -5.811 -5.811 -1.560) 8.365 3.339 ( 5.784 5.784 -6.421) 10.398 3.592 ( 2.012 2.012 -4.771) 5.555 3.838 ( 1.082 1.082 3.724) 4.026 4.422 ( -10.615 -10.615 -2.435) 15.209 11.468 ( 1.435 1.435 0.596) 2.115 11.594 ( -0.960 -0.960 0.087) 1.360 11.696 ( 0.703 0.703 0.402) 1.073 11.779 ( -0.721 -0.721 -0.466) 1.121 11.931 ( 2.328 2.328 -0.043) 3.292 11.985 ( 1.453 1.453 0.082) 2.056 25.000 ( -0.934 -0.934 0.593) 1.448 25.145 ( -3.751 -3.751 1.384) 5.482 25.265 ( 4.244 4.244 -0.339) 6.011 25.449 ( 1.381 1.381 -0.884) 2.143 25.909 ( 1.647 1.647 0.067) 2.330 26.165 ( -2.924 -2.924 -0.947) 4.242 29.865 ( 1.885 1.885 0.011) 2.666 30.105 ( -2.666 -2.666 -0.272) 3.780 30.171 ( 1.610 1.610 -1.850) 2.934 30.375 ( -2.310 -2.310 -1.177) 3.472 65.838 ( -0.461 -0.461 -0.410) 0.770 66.286 ( -10.640 -10.640 0.441) 15.054 67.332 ( -0.417 -0.417 -0.881) 1.060 67.378 ( -0.503 -0.503 0.956) 1.192 67.427 ( 0.751 0.751 -2.298) 2.532 67.448 ( 0.781 0.781 -2.599) 2.824 68.251 ( 9.898 9.898 8.851) 16.562 68.615 ( 1.107 1.107 -1.684) 2.299 ======================= Grid point 345 (71/90) ======================= q-point: ( 0.38 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 2.833 -4.491 8.748) 10.234 1.577 ( -9.012 -2.705 -1.058) 9.469 1.753 ( 1.641 -1.192 0.725) 2.154 1.759 ( 2.251 -4.136 -1.515) 4.947 1.869 ( -2.192 -2.891 -0.567) 3.673 2.049 ( -6.719 -5.045 -8.125) 11.688 2.909 ( 0.855 -4.062 -1.907) 4.568 3.020 ( -4.339 -6.334 -1.759) 7.876 3.452 ( 5.137 5.509 -7.102) 10.352 3.602 ( -1.203 3.721 -6.733) 7.786 3.882 ( 3.647 -0.941 3.591) 5.204 4.195 ( -10.811 -6.856 -0.561) 12.814 11.500 ( 1.659 1.113 0.907) 2.195 11.568 ( -1.524 0.053 0.316) 1.557 11.719 ( 1.288 -0.277 0.524) 1.418 11.764 ( -0.811 -0.887 -0.154) 1.212 11.974 ( 1.816 2.510 0.235) 3.106 12.006 ( 0.451 1.968 0.419) 2.062 24.997 ( 0.588 -2.110 -0.172) 2.197 25.075 ( -3.003 -3.737 0.342) 4.807 25.349 ( 3.837 4.518 -1.215) 6.051 25.455 ( -0.815 2.976 -1.567) 3.461 25.954 ( 2.728 0.432 0.208) 2.769 26.095 ( -3.677 -2.001 -0.267) 4.195 29.912 ( 2.678 0.344 -0.127) 2.703 30.042 ( -3.308 -2.109 -0.295) 3.934 30.212 ( 2.337 1.060 -1.565) 3.005 30.322 ( -2.747 -1.051 -1.200) 3.177 65.848 ( 1.794 -3.191 -1.850) 4.101 66.076 ( -9.194 -8.382 -1.900) 12.586 67.334 ( 0.471 -0.580 -0.469) 0.882 67.365 ( -0.739 -0.644 0.598) 1.148 67.444 ( 0.815 1.097 -1.818) 2.274 67.460 ( 0.266 1.026 -2.101) 2.353 68.439 ( 7.941 7.050 8.328) 13.495 68.620 ( -0.909 2.914 3.220) 4.437 ======================= Grid point 346 (72/90) ======================= q-point: (-0.50 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -9.255 -3.687 1.546) 10.082 1.376 ( 9.255 -3.687 1.546) 10.082 1.788 ( -1.221 -0.640 0.682) 1.538 1.788 ( 1.221 -0.640 0.682) 1.538 1.903 ( -6.305 -6.208 -8.081) 11.983 1.903 ( 6.305 -6.208 -8.081) 11.983 2.947 ( -2.736 -5.737 -1.827) 6.614 2.947 ( 2.736 -5.737 -1.827) 6.614 3.547 ( -3.894 4.851 -7.412) 9.677 3.547 ( 3.894 4.851 -7.412) 9.677 3.999 ( -7.781 -3.500 1.935) 8.749 3.999 ( 7.781 -3.500 1.935) 8.749 11.534 ( -1.664 0.679 0.748) 1.947 11.534 ( 1.664 0.679 0.748) 1.947 11.744 ( -1.129 -0.751 0.265) 1.382 11.744 ( 1.129 -0.751 0.265) 1.382 12.002 ( -0.810 2.368 0.448) 2.543 12.002 ( 0.810 2.368 0.448) 2.543 25.023 ( -1.972 -3.109 -0.341) 3.697 25.023 ( 1.972 -3.109 -0.341) 3.697 25.418 ( -2.674 4.099 -1.633) 5.159 25.418 ( 2.674 4.099 -1.633) 5.159 26.019 ( -3.568 -0.851 0.130) 3.671 26.019 ( 3.568 -0.851 0.130) 3.671 29.973 ( -3.247 -1.090 -0.245) 3.434 29.973 ( 3.247 -1.090 -0.245) 3.434 30.265 ( -2.745 0.151 -1.326) 3.052 30.265 ( 2.745 0.151 -1.326) 3.052 65.922 ( -5.545 -5.925 -2.562) 8.510 65.922 ( 5.545 -5.925 -2.562) 8.510 67.348 ( -0.837 -0.661 0.047) 1.068 67.348 ( 0.837 -0.661 0.047) 1.068 67.458 ( -0.428 1.171 -1.720) 2.125 67.458 ( 0.428 1.171 -1.720) 2.125 68.567 ( -4.385 4.796 6.564) 9.236 68.567 ( 4.385 4.796 6.564) 9.236 ======================= Grid point 354 (73/90) ======================= q-point: ( 0.38 0.38 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 3.384 3.384 1.531) 5.025 1.582 ( -1.956 -1.956 -7.652) 8.136 1.591 ( -4.500 -4.500 -6.419) 9.040 1.768 ( 0.897 0.897 1.508) 1.970 1.822 ( -1.932 -1.932 -1.052) 2.927 1.909 ( -8.193 -8.193 -10.521) 15.651 2.854 ( -1.262 -1.262 -1.282) 2.197 2.913 ( -4.001 -4.001 -1.477) 5.848 3.554 ( 4.417 4.417 -8.197) 10.306 3.651 ( 0.835 0.835 -9.099) 9.175 3.873 ( 0.601 0.601 3.994) 4.084 4.048 ( -6.956 -6.956 0.441) 9.847 11.524 ( 1.178 1.178 0.789) 1.843 11.563 ( -0.538 -0.538 0.052) 0.763 11.721 ( 0.446 0.446 1.295) 1.441 11.748 ( -0.718 -0.718 0.582) 1.170 12.019 ( 1.748 1.748 0.463) 2.515 12.037 ( 0.962 0.962 0.625) 1.498 24.969 ( -0.517 -0.517 -0.885) 1.148 25.011 ( -2.456 -2.456 -0.563) 3.519 25.433 ( 3.446 3.446 -2.304) 5.391 25.494 ( 0.786 0.786 -2.495) 2.731 25.969 ( 1.147 1.147 0.546) 1.711 26.049 ( -2.397 -2.397 0.318) 3.404 29.925 ( 0.964 0.964 -0.305) 1.397 29.995 ( -2.283 -2.283 -0.409) 3.254 30.238 ( 1.409 1.409 -1.354) 2.409 30.297 ( -1.337 -1.337 -1.155) 2.215 65.799 ( -1.159 -1.159 -3.366) 3.744 65.914 ( -6.748 -6.748 -3.629) 10.210 67.331 ( 0.238 0.238 -0.092) 0.348 67.352 ( -0.598 -0.598 0.555) 1.012 67.465 ( 0.895 0.895 -1.292) 1.809 67.476 ( 0.492 0.492 -1.539) 1.689 68.572 ( 5.427 5.427 8.794) 11.672 68.664 ( 0.991 0.991 6.272) 6.427 ======================= Grid point 355 (74/90) ======================= q-point: (-0.50 0.38 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -9.830 3.534 -5.024) 11.592 1.370 ( 9.830 3.534 -5.024) 11.592 1.718 ( -8.155 -8.758 -11.195) 16.386 1.718 ( 8.155 -8.758 -11.195) 16.386 1.796 ( -1.505 -1.173 -0.182) 1.917 1.796 ( 1.505 -1.173 -0.182) 1.917 2.856 ( -1.456 -2.969 -1.237) 3.530 2.856 ( 1.456 -2.969 -1.237) 3.530 3.630 ( -2.693 3.182 -9.367) 10.253 3.630 ( 2.693 3.182 -9.367) 10.253 3.926 ( -4.534 -3.293 2.615) 6.183 3.926 ( 4.534 -3.293 2.615) 6.183 11.547 ( -0.973 0.451 0.330) 1.122 11.547 ( 0.973 0.451 0.330) 1.122 11.734 ( -0.692 -0.311 1.280) 1.488 11.734 ( 0.692 -0.311 1.280) 1.488 12.043 ( -0.461 1.443 0.623) 1.638 12.043 ( 0.461 1.443 0.623) 1.638 24.975 ( -1.041 -1.576 -1.126) 2.199 24.975 ( 1.041 -1.576 -1.126) 2.199 25.486 ( -1.576 2.377 -2.729) 3.947 25.486 ( 1.576 2.377 -2.729) 3.947 26.002 ( -2.027 -0.717 0.608) 2.234 26.002 ( 2.027 -0.717 0.608) 2.234 29.953 ( -1.766 -0.798 -0.416) 1.982 29.953 ( 1.766 -0.798 -0.416) 1.982 30.268 ( -1.484 0.130 -1.200) 1.913 30.268 ( 1.484 0.130 -1.200) 1.913 65.814 ( -2.806 -4.070 -4.094) 6.419 65.814 ( 2.806 -4.070 -4.094) 6.419 67.340 ( -0.582 -0.185 0.246) 0.658 67.340 ( 0.582 -0.185 0.246) 0.658 67.478 ( -0.288 0.741 -1.144) 1.393 67.478 ( 0.288 0.741 -1.144) 1.393 68.652 ( -2.248 3.090 8.188) 9.036 68.652 ( 2.248 3.090 8.188) 9.036 ======================= Grid point 368 (75/90) ======================= q-point: (-0.50 -0.50 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -0.000 -0.000 -9.496) 9.496 1.488 ( 0.000 0.000 -9.496) 9.496 1.542 ( -0.000 -0.000 -11.477) 11.477 1.542 ( 0.000 0.000 -11.477) 11.477 1.789 ( 0.000 0.000 -0.537) 0.537 1.789 ( 0.000 0.000 -0.537) 0.537 2.826 ( 0.000 0.000 -1.028) 1.028 2.826 ( 0.000 0.000 -1.028) 1.028 3.667 ( 0.000 0.000 -11.248) 11.248 3.667 ( 0.000 0.000 -11.248) 11.248 3.886 ( -0.000 -0.000 4.064) 4.064 3.886 ( 0.000 0.000 4.064) 4.064 11.552 ( -0.000 -0.000 0.057) 0.057 11.552 ( 0.000 0.000 0.057) 0.057 11.730 ( 0.000 0.000 1.820) 1.820 11.730 ( 0.000 0.000 1.820) 1.820 12.058 ( 0.000 0.000 0.683) 0.683 12.058 ( 0.000 0.000 0.683) 0.683 24.959 ( 0.000 0.000 -1.523) 1.523 24.959 ( 0.000 0.000 -1.523) 1.523 25.511 ( 0.000 0.000 -3.096) 3.096 25.511 ( 0.000 0.000 -3.096) 3.096 25.994 ( 0.000 0.000 0.793) 0.793 25.994 ( 0.000 0.000 0.793) 0.793 29.944 ( 0.000 0.000 -0.485) 0.485 29.944 ( 0.000 0.000 -0.485) 0.485 30.269 ( 0.000 0.000 -1.148) 1.148 30.269 ( 0.000 0.000 -1.148) 1.148 65.770 ( 0.000 0.000 -4.660) 4.660 65.770 ( 0.000 0.000 -4.660) 4.660 67.338 ( 0.000 0.000 0.267) 0.267 67.338 ( 0.000 0.000 0.267) 0.267 67.486 ( 0.000 0.000 -0.857) 0.857 67.486 ( 0.000 0.000 -0.857) 0.857 68.685 ( 0.000 0.000 8.802) 8.802 68.685 ( 0.000 0.000 8.802) 8.802 ======================= Grid point 405 (76/90) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 0.000 0.000 5.873) 5.873 1.876 ( 0.000 0.000 5.873) 5.873 2.017 ( 0.000 0.000 2.446) 2.446 2.017 ( -0.000 -0.000 2.446) 2.446 2.231 ( 0.000 0.000 0.831) 0.831 2.475 ( 0.000 0.000 5.875) 5.875 2.898 ( 0.000 -0.000 -2.656) 2.656 2.898 ( 0.000 0.000 -2.656) 2.656 3.430 ( 0.000 0.000 -0.366) 0.366 3.430 ( 0.000 0.000 -0.366) 0.366 3.814 ( -0.000 0.000 1.272) 1.272 4.943 ( -0.000 0.000 -2.477) 2.477 11.376 ( 0.000 0.000 -0.474) 0.474 11.657 ( -0.000 0.000 0.114) 0.114 11.657 ( 0.000 0.000 0.114) 0.114 11.806 ( -0.000 -0.000 -0.179) 0.179 11.806 ( 0.000 0.000 -0.179) 0.179 11.879 ( 0.000 -0.000 -0.653) 0.653 25.095 ( 0.000 0.000 1.010) 1.010 25.095 ( 0.000 -0.000 1.010) 1.010 25.395 ( 0.000 0.000 1.060) 1.060 25.395 ( 0.000 0.000 1.060) 1.060 25.819 ( 0.000 0.000 -0.033) 0.033 26.266 ( 0.000 0.000 -1.115) 1.115 29.750 ( 0.000 -0.000 0.068) 0.068 30.063 ( 0.000 0.000 -0.951) 0.951 30.222 ( -0.000 -0.000 -0.117) 0.117 30.494 ( -0.000 -0.000 -0.464) 0.464 65.865 ( 0.000 0.000 1.161) 1.161 67.369 ( 0.000 0.000 -0.210) 0.210 67.369 ( 0.000 0.000 -0.210) 0.210 67.374 ( 0.000 0.000 -0.195) 0.195 67.383 ( 0.000 0.000 -0.884) 0.884 67.383 ( 0.000 0.000 -0.884) 0.884 67.536 ( -0.000 -0.000 17.618) 17.618 68.190 ( 0.000 0.000 -17.551) 17.551 ======================= Grid point 406 (77/90) ======================= q-point: ( 0.12 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -3.575 0.000 7.315) 8.142 1.884 ( 0.726 0.000 5.710) 5.756 1.956 ( -5.527 0.000 1.671) 5.774 2.013 ( -0.400 0.000 2.566) 2.597 2.167 ( -5.880 0.000 0.492) 5.901 2.377 ( -8.248 0.000 2.569) 8.639 2.917 ( 1.850 0.000 -2.565) 3.162 2.956 ( 4.628 0.000 -1.658) 4.916 3.408 ( -2.106 0.000 -0.469) 2.158 3.422 ( -0.807 0.000 -0.556) 0.980 3.829 ( 1.441 0.000 1.293) 1.936 4.855 ( -8.200 0.000 -2.102) 8.465 11.392 ( 1.434 0.000 -0.357) 1.477 11.641 ( -1.370 0.000 0.102) 1.373 11.670 ( 1.161 0.000 0.071) 1.163 11.806 ( -0.020 0.000 -0.201) 0.202 11.818 ( 1.167 0.000 -0.142) 1.175 11.896 ( 1.383 0.000 -0.527) 1.480 25.087 ( -0.711 0.000 0.703) 1.000 25.114 ( 1.733 0.000 1.053) 2.027 25.372 ( -2.222 0.000 0.702) 2.330 25.391 ( -0.450 0.000 1.098) 1.187 25.833 ( 1.381 0.000 -0.007) 1.381 26.250 ( -1.607 0.000 -1.002) 1.894 29.770 ( 1.939 0.000 0.065) 1.940 30.074 ( 1.083 0.000 -0.908) 1.413 30.206 ( -1.519 0.000 -0.105) 1.523 30.472 ( -2.130 0.000 -0.457) 2.179 65.867 ( 0.316 0.000 0.982) 1.031 67.037 ( -19.651 0.000 3.855) 20.026 67.358 ( -1.055 0.000 -1.002) 1.455 67.370 ( 0.054 0.000 -0.240) 0.246 67.381 ( 0.580 0.000 -0.339) 0.672 67.383 ( -0.053 0.000 -0.864) 0.866 67.849 ( 16.890 0.000 12.073) 20.761 68.250 ( 5.321 0.000 -15.325) 16.223 ======================= Grid point 407 (78/90) ======================= q-point: ( 0.25 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -5.977 0.000 10.012) 11.660 1.819 ( -7.039 0.000 -0.067) 7.040 1.904 ( 1.204 0.000 5.272) 5.408 2.001 ( -0.758 0.000 2.907) 3.004 2.013 ( -8.248 0.000 -0.358) 8.255 2.179 ( -10.333 0.000 -3.724) 10.983 2.972 ( 3.440 0.000 -2.315) 4.147 3.057 ( 4.865 0.000 -1.219) 5.015 3.346 ( -3.777 0.000 -0.750) 3.851 3.392 ( -2.255 0.000 -1.063) 2.493 3.875 ( 3.093 0.000 1.398) 3.394 4.630 ( -12.883 0.000 -1.132) 12.932 11.431 ( 2.276 0.000 -0.081) 2.277 11.608 ( -1.790 0.000 0.158) 1.797 11.701 ( 1.761 0.000 -0.014) 1.761 11.803 ( -0.293 0.000 -0.228) 0.372 11.851 ( 1.954 0.000 -0.072) 1.956 11.925 ( 1.237 0.000 -0.285) 1.269 25.074 ( -0.221 0.000 0.005) 0.221 25.163 ( 2.928 0.000 1.155) 3.148 25.307 ( -3.883 0.000 -0.069) 3.883 25.375 ( -1.113 0.000 1.189) 1.629 25.875 ( 2.702 0.000 -0.002) 2.702 26.200 ( -3.173 0.000 -0.738) 3.258 29.827 ( 3.484 0.000 0.054) 3.485 30.107 ( 2.201 0.000 -0.796) 2.340 30.160 ( -2.890 0.000 -0.074) 2.891 30.411 ( -3.655 0.000 -0.453) 3.683 65.884 ( 1.534 0.000 0.524) 1.621 66.645 ( -17.934 0.000 1.725) 18.017 67.345 ( -0.059 0.000 -1.049) 1.051 67.371 ( 0.099 0.000 -0.324) 0.338 67.381 ( -0.097 0.000 -0.804) 0.810 67.394 ( 0.516 0.000 -0.330) 0.612 68.161 ( 13.074 0.000 9.998) 16.459 68.378 ( 6.346 0.000 -9.937) 11.790 ======================= Grid point 408 (79/90) ======================= q-point: ( 0.38 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -3.663 0.000 9.370) 10.060 1.690 ( -5.238 0.000 -0.414) 5.254 1.866 ( -4.971 0.000 -2.199) 5.435 1.931 ( 1.357 0.000 4.674) 4.867 1.976 ( -8.744 0.000 -8.446) 12.157 1.982 ( -1.053 0.000 3.416) 3.574 3.055 ( 4.543 0.000 -1.962) 4.949 3.154 ( 4.571 0.000 -1.433) 4.790 3.257 ( -4.763 0.000 -1.136) 4.897 3.330 ( -3.658 0.000 -1.577) 3.983 3.964 ( 5.799 0.000 1.460) 5.980 4.358 ( -12.882 0.000 0.078) 12.883 11.480 ( 2.406 0.000 0.185) 2.413 11.569 ( -1.920 0.000 0.267) 1.938 11.738 ( 1.743 0.000 -0.091) 1.746 11.792 ( -0.799 0.000 -0.213) 0.827 11.894 ( 2.005 0.000 -0.006) 2.005 11.940 ( 0.095 0.000 -0.083) 0.126 25.086 ( 1.495 0.000 -0.649) 1.630 25.220 ( -4.376 0.000 -0.722) 4.435 25.228 ( 3.287 0.000 1.260) 3.520 25.343 ( -2.002 0.000 1.278) 2.375 25.943 ( 3.848 0.000 -0.079) 3.849 26.122 ( -4.270 0.000 -0.456) 4.295 29.909 ( 4.364 0.000 0.035) 4.364 30.089 ( -3.944 0.000 -0.034) 3.944 30.164 ( 3.269 0.000 -0.663) 3.336 30.327 ( -4.281 0.000 -0.479) 4.308 65.942 ( 4.437 0.000 0.022) 4.437 66.314 ( -13.948 0.000 0.271) 13.950 67.357 ( 1.124 0.000 -0.784) 1.370 67.374 ( 0.127 0.000 -0.445) 0.463 67.379 ( -0.126 0.000 -0.706) 0.717 67.398 ( -0.265 0.000 -0.373) 0.457 68.380 ( 8.095 0.000 6.130) 10.154 68.481 ( 3.068 0.000 -3.709) 4.813 ======================= Grid point 409 (80/90) ======================= q-point: (-0.50 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -2.022 0.000 4.454) 4.892 1.610 ( 2.022 0.000 4.454) 4.892 1.846 ( -3.189 0.000 -7.256) 7.926 1.846 ( 3.189 0.000 -7.256) 7.926 1.958 ( -1.270 0.000 4.027) 4.223 1.958 ( 1.270 0.000 4.027) 4.223 3.155 ( -5.008 0.000 -1.556) 5.244 3.155 ( 5.008 0.000 -1.556) 5.244 3.246 ( -4.350 0.000 -1.686) 4.665 3.246 ( 4.350 0.000 -1.686) 4.665 4.122 ( -9.651 0.000 1.060) 9.709 4.122 ( 9.651 0.000 1.060) 9.709 11.528 ( -2.159 0.000 0.305) 2.180 11.528 ( 2.159 0.000 0.305) 2.180 11.770 ( -1.347 0.000 -0.159) 1.356 11.770 ( 1.347 0.000 -0.159) 1.356 11.928 ( -1.213 0.000 0.008) 1.213 11.928 ( 1.213 0.000 0.008) 1.213 25.137 ( -3.412 0.000 -0.936) 3.538 25.137 ( 3.412 0.000 -0.936) 3.538 25.293 ( -2.865 0.000 1.309) 3.150 25.293 ( 2.865 0.000 1.309) 3.150 26.030 ( -4.489 0.000 -0.233) 4.495 26.030 ( 4.489 0.000 -0.233) 4.495 30.001 ( -4.492 0.000 0.005) 4.492 30.001 ( 4.492 0.000 0.005) 4.492 30.240 ( -4.065 0.000 -0.550) 4.102 30.240 ( 4.065 0.000 -0.550) 4.102 66.078 ( -8.945 0.000 -0.189) 8.947 66.078 ( 8.945 0.000 -0.189) 8.947 67.376 ( -0.136 0.000 -0.580) 0.596 67.376 ( 0.136 0.000 -0.580) 0.596 67.382 ( -1.131 0.000 -0.519) 1.244 67.382 ( 1.131 0.000 -0.519) 1.244 68.489 ( -2.436 0.000 1.608) 2.918 68.489 ( 2.436 0.000 1.608) 2.918 ======================= Grid point 415 (81/90) ======================= q-point: ( 0.12 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -2.931 -2.931 9.624) 10.479 1.860 ( -0.741 -0.741 5.024) 5.132 1.922 ( -4.319 -4.319 1.717) 6.345 1.979 ( -1.899 -1.899 1.994) 3.345 2.108 ( -5.431 -5.431 -0.161) 7.682 2.304 ( -6.595 -6.595 -0.055) 9.326 2.894 ( -0.231 -0.231 -2.200) 2.224 3.033 ( 5.057 5.057 -1.686) 7.348 3.330 ( -4.509 -4.509 -0.425) 6.391 3.468 ( 1.464 1.464 -0.910) 2.261 3.841 ( 1.133 1.133 1.315) 2.073 4.773 ( -7.633 -7.633 -1.783) 10.941 11.406 ( 1.378 1.378 -0.242) 1.964 11.637 ( -0.871 -0.871 0.097) 1.236 11.669 ( 0.582 0.582 0.038) 0.823 11.796 ( -0.466 -0.466 -0.213) 0.693 11.841 ( 1.650 1.650 -0.124) 2.336 11.914 ( 1.526 1.526 -0.398) 2.195 25.068 ( -1.200 -1.200 0.793) 1.873 25.141 ( 2.151 2.151 0.687) 3.119 25.326 ( -3.164 -3.164 0.875) 4.559 25.410 ( 0.641 0.641 0.613) 1.095 25.846 ( 1.255 1.255 0.028) 1.775 26.234 ( -1.495 -1.495 -0.888) 2.293 29.787 ( 1.668 1.668 0.059) 2.360 30.084 ( 1.036 1.036 -0.867) 1.702 30.190 ( -1.517 -1.517 -0.098) 2.147 30.451 ( -1.922 -1.922 -0.450) 2.755 65.865 ( -0.189 -0.189 0.795) 0.838 66.859 ( -14.489 -14.489 2.866) 20.690 67.348 ( -0.713 -0.713 0.026) 1.008 67.368 ( 0.011 0.011 -1.222) 1.222 67.375 ( 0.150 0.150 -1.523) 1.538 67.399 ( 0.396 0.396 0.262) 0.618 67.998 ( 11.730 11.730 11.530) 20.202 68.308 ( 5.175 5.175 -13.306) 15.186 ======================= Grid point 416 (82/90) ======================= q-point: ( 0.25 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -6.679 -2.659 12.162) 14.128 1.792 ( -6.971 -2.909 0.368) 7.562 1.866 ( 0.444 -2.873 4.568) 5.415 1.935 ( -4.414 -5.368 2.400) 7.352 1.980 ( -4.577 -3.390 -1.772) 5.965 2.135 ( -9.048 -4.228 -5.381) 11.344 2.914 ( 1.938 -3.071 -1.752) 4.032 3.140 ( 5.159 5.394 -1.781) 7.673 3.233 ( -4.835 -6.600 -0.606) 8.204 3.472 ( -1.121 3.523 -1.515) 3.996 3.878 ( 2.574 0.322 1.397) 2.947 4.564 ( -11.954 -6.145 -0.944) 13.474 11.444 ( 2.156 1.201 0.019) 2.468 11.608 ( -1.692 -0.130 0.127) 1.702 11.695 ( 1.624 -0.252 0.009) 1.643 11.788 ( -0.366 -0.944 -0.229) 1.038 11.880 ( 2.090 2.227 -0.063) 3.055 11.947 ( 1.410 1.820 -0.164) 2.308 25.048 ( -0.612 -1.987 0.348) 2.108 25.196 ( 3.145 2.693 0.512) 4.172 25.251 ( -4.034 -4.047 0.460) 5.732 25.410 ( -0.649 2.000 0.357) 2.133 25.885 ( 2.473 0.892 0.058) 2.629 26.188 ( -2.973 -1.182 -0.623) 3.259 29.836 ( 3.025 0.936 0.041) 3.166 30.117 ( 2.108 0.897 -0.763) 2.414 30.145 ( -2.860 -1.486 -0.081) 3.223 30.396 ( -3.288 -1.344 -0.445) 3.579 65.867 ( 0.672 -1.539 0.318) 1.710 66.532 ( -15.968 -9.989 1.062) 18.865 67.336 ( -0.162 -0.735 -0.261) 0.797 67.374 ( 0.548 0.457 -1.050) 1.269 67.381 ( 0.188 0.197 -1.040) 1.075 67.403 ( 0.159 0.504 0.000) 0.528 68.247 ( 11.374 7.478 9.433) 16.561 68.433 ( 6.188 4.887 -8.383) 11.508 ======================= Grid point 417 (83/90) ======================= q-point: ( 0.38 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -4.011 -3.610 11.024) 12.274 1.662 ( -5.430 -2.851 0.074) 6.133 1.803 ( -4.677 -5.402 -1.697) 7.344 1.871 ( -2.261 -4.792 -0.065) 5.299 1.928 ( -1.854 -3.268 -2.101) 4.305 1.977 ( -4.538 -2.294 -2.455) 5.646 2.968 ( 3.236 -5.218 -1.395) 6.297 3.135 ( -4.658 -7.295 -0.890) 8.701 3.244 ( 4.947 5.525 -2.062) 7.697 3.425 ( -3.321 4.777 -2.071) 6.176 3.955 ( 5.104 -0.851 1.420) 5.366 4.312 ( -11.871 -4.228 0.127) 12.602 11.490 ( 2.232 0.899 0.249) 2.419 11.572 ( -1.781 0.172 0.240) 1.805 11.729 ( 1.619 -0.538 -0.045) 1.706 11.778 ( -0.678 -0.996 -0.198) 1.221 11.923 ( 1.953 2.421 0.023) 3.110 11.965 ( 0.249 2.110 0.013) 2.125 25.051 ( 1.040 -2.749 -0.176) 2.944 25.166 ( -4.046 -4.087 -0.091) 5.752 25.265 ( 3.443 2.978 0.459) 4.576 25.384 ( -1.924 2.786 0.340) 3.403 25.947 ( 3.573 0.371 0.005) 3.592 26.115 ( -4.017 -0.727 -0.345) 4.097 29.908 ( 3.879 -0.013 0.010) 3.879 30.075 ( -3.802 -1.317 -0.057) 4.024 30.170 ( 3.094 0.633 -0.634) 3.221 30.321 ( -3.874 -0.567 -0.465) 3.943 65.905 ( 3.415 -3.360 -0.208) 4.795 66.232 ( -12.715 -7.392 -0.128) 14.708 67.344 ( 0.786 -0.903 -0.202) 1.214 67.378 ( -0.523 -0.137 -0.281) 0.610 67.388 ( 0.714 1.085 -0.963) 1.617 67.406 ( 0.037 0.806 -0.641) 1.031 68.443 ( 7.420 5.635 5.895) 11.026 68.534 ( 3.033 4.693 -2.786) 6.244 ======================= Grid point 418 (84/90) ======================= q-point: (-0.50 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -2.311 -3.596 5.689) 7.116 1.575 ( 2.311 -3.596 5.689) 7.116 1.786 ( -2.982 -5.022 -7.298) 9.347 1.786 ( 2.982 -5.022 -7.298) 9.347 1.931 ( -1.212 -2.769 2.008) 3.629 1.931 ( 1.212 -2.769 2.008) 3.629 3.044 ( -4.097 -6.711 -1.146) 7.946 3.044 ( 4.097 -6.711 -1.146) 7.946 3.342 ( -4.528 5.385 -2.240) 7.383 3.342 ( 4.528 5.385 -2.240) 7.383 4.096 ( -8.767 -2.377 1.021) 9.140 4.096 ( 8.767 -2.377 1.021) 9.140 11.534 ( -1.972 0.523 0.318) 2.065 11.534 ( 1.972 0.523 0.318) 2.065 11.759 ( -1.190 -0.790 -0.123) 1.434 11.759 ( 1.190 -0.790 -0.123) 1.434 11.956 ( -1.090 2.334 0.071) 2.577 11.956 ( 1.090 2.334 0.071) 2.577 25.092 ( -2.922 -3.523 -0.363) 4.591 25.092 ( 2.922 -3.523 -0.363) 4.591 25.333 ( -2.959 3.046 0.410) 4.267 25.333 ( 2.959 3.046 0.410) 4.267 26.029 ( -4.212 -0.192 -0.131) 4.219 26.029 ( 4.212 -0.192 -0.131) 4.219 29.992 ( -4.154 -0.839 -0.025) 4.238 29.992 ( 4.154 -0.839 -0.025) 4.238 30.242 ( -3.754 0.150 -0.527) 3.794 30.242 ( 3.754 0.150 -0.527) 3.794 66.019 ( -7.867 -5.326 -0.467) 9.512 66.019 ( 7.867 -5.326 -0.467) 9.512 67.362 ( -0.906 -0.740 -0.115) 1.175 67.362 ( 0.906 -0.740 -0.115) 1.175 67.401 ( -0.515 1.242 -0.865) 1.599 67.401 ( 0.515 1.242 -0.865) 1.599 68.544 ( -2.202 4.863 1.908) 5.669 68.544 ( 2.202 4.863 1.908) 5.669 ======================= Grid point 425 (85/90) ======================= q-point: ( 0.25 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -7.249 -7.249 15.275) 18.396 1.693 ( -6.093 -6.093 -0.227) 8.620 1.803 ( -7.204 -7.204 0.810) 10.221 1.826 ( -0.961 -0.961 2.811) 3.122 1.900 ( -3.831 -3.831 -4.242) 6.881 2.015 ( -6.844 -6.844 -7.343) 12.149 2.873 ( -0.813 -0.813 -1.269) 1.713 3.102 ( -5.930 -5.930 -0.583) 8.406 3.249 ( 5.099 5.099 -2.248) 7.553 3.514 ( 0.517 0.517 -2.282) 2.396 3.892 ( 1.181 1.181 1.421) 2.192 4.397 ( -9.518 -9.518 -0.416) 13.467 11.476 ( 1.784 1.784 0.223) 2.533 11.596 ( -0.996 -0.996 0.050) 1.409 11.702 ( 0.945 0.945 0.145) 1.344 11.772 ( -0.576 -0.576 -0.194) 0.838 11.931 ( 2.492 2.492 -0.001) 3.524 11.987 ( 1.779 1.779 0.034) 2.517 25.009 ( -1.500 -1.500 0.249) 2.135 25.162 ( -4.369 -4.369 0.360) 6.190 25.261 ( 3.475 3.475 -0.072) 4.915 25.439 ( 0.656 0.656 -0.212) 0.952 25.912 ( 1.776 1.776 0.147) 2.516 26.151 ( -2.402 -2.402 -0.364) 3.417 29.865 ( 1.795 1.795 0.001) 2.538 30.101 ( -2.699 -2.699 -0.099) 3.818 30.145 ( 1.806 1.806 -0.673) 2.641 30.358 ( -2.296 -2.296 -0.431) 3.276 65.831 ( -1.536 -1.536 -0.189) 2.180 66.287 ( -12.699 -12.699 -0.112) 17.959 67.324 ( -0.235 -0.235 -0.073) 0.341 67.384 ( -0.187 -0.187 -0.329) 0.422 67.391 ( 1.114 1.114 -1.035) 1.885 67.414 ( 0.715 0.715 -0.529) 1.141 68.424 ( 8.784 8.784 7.663) 14.595 68.551 ( 5.869 5.869 -4.667) 9.522 ======================= Grid point 426 (86/90) ======================= q-point: ( 0.38 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -4.354 -7.466 12.296) 15.030 1.568 ( -6.100 -5.803 0.254) 8.423 1.665 ( -4.383 -7.816 -2.711) 9.363 1.781 ( -5.631 -4.288 -7.816) 10.545 1.841 ( -0.326 -4.457 -1.074) 4.596 1.900 ( -3.425 -4.299 -1.450) 5.685 2.878 ( 1.158 -3.346 -0.917) 3.658 2.994 ( -4.473 -6.064 -0.661) 7.564 3.349 ( 4.539 4.522 -2.697) 6.951 3.496 ( -2.100 2.098 -2.918) 4.163 3.935 ( 3.249 -0.840 1.398) 3.636 4.198 ( -9.231 -6.400 0.325) 11.237 11.513 ( 1.701 1.174 0.333) 2.094 11.572 ( -1.255 -0.236 0.110) 1.282 11.726 ( 1.237 0.338 0.203) 1.299 11.762 ( -0.509 -0.472 -0.060) 0.696 11.978 ( 2.005 2.667 0.097) 3.338 12.012 ( 0.580 2.190 0.159) 2.271 24.994 ( 0.125 -2.491 -0.086) 2.495 25.078 ( -3.671 -4.175 -0.006) 5.560 25.334 ( 3.441 3.454 -0.360) 4.889 25.435 ( -1.041 1.998 -0.451) 2.297 25.958 ( 2.710 0.704 0.158) 2.804 26.091 ( -3.272 -1.540 -0.107) 3.618 29.910 ( 2.581 0.212 -0.052) 2.591 30.038 ( -3.305 -2.213 -0.110) 3.979 30.190 ( 2.533 1.212 -0.562) 2.863 30.305 ( -2.787 -0.995 -0.432) 2.991 65.821 ( 0.934 -4.315 -0.737) 4.476 66.045 ( -10.143 -9.818 -0.883) 14.144 67.329 ( 0.731 -0.341 -0.022) 0.807 67.372 ( -0.927 -0.437 0.097) 1.030 67.415 ( 1.080 1.504 -0.841) 2.034 67.429 ( 0.524 1.281 -0.789) 1.593 68.582 ( 6.108 7.039 5.195) 10.670 68.648 ( 3.013 5.718 -0.673) 6.498 ======================= Grid point 427 (87/90) ======================= q-point: (-0.50 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -3.129 -7.021 6.187) 9.867 1.459 ( 3.129 -7.021 6.187) 9.867 1.666 ( -3.870 -6.752 -9.242) 12.082 1.666 ( 3.870 -6.752 -9.242) 12.082 1.856 ( -1.361 -3.834 0.718) 4.131 1.856 ( 1.361 -3.834 0.718) 4.131 2.919 ( -2.837 -5.154 -0.756) 5.932 2.919 ( 2.837 -5.154 -0.756) 5.932 3.435 ( -3.723 3.491 -3.015) 5.928 3.435 ( 3.723 3.491 -3.015) 5.928 4.034 ( -6.450 -3.388 1.026) 7.357 4.034 ( 6.450 -3.388 1.026) 7.357 11.545 ( -1.408 0.459 0.260) 1.504 11.545 ( 1.408 0.459 0.260) 1.504 11.748 ( -0.855 -0.107 0.113) 0.869 11.748 ( 0.855 -0.107 0.113) 0.869 12.009 ( -0.887 2.530 0.172) 2.687 12.009 ( 0.887 2.530 0.172) 2.687 25.017 ( -2.113 -3.461 -0.216) 4.061 25.017 ( 2.113 -3.461 -0.216) 4.061 25.397 ( -2.564 2.977 -0.475) 3.958 25.397 ( 2.564 2.977 -0.475) 3.958 26.022 ( -3.365 -0.473 0.072) 3.399 26.022 ( 3.365 -0.473 0.072) 3.399 29.970 ( -3.187 -1.229 -0.095) 3.417 29.970 ( 3.187 -1.229 -0.095) 3.417 30.246 ( -2.872 0.255 -0.474) 2.922 30.246 ( 2.872 0.255 -0.474) 2.922 65.884 ( -5.402 -7.110 -1.047) 8.990 65.884 ( 5.402 -7.110 -1.047) 8.990 67.350 ( -1.131 -0.446 0.074) 1.218 67.350 ( 1.131 -0.446 0.074) 1.218 67.431 ( -0.362 1.561 -0.765) 1.776 67.431 ( 0.362 1.561 -0.765) 1.776 68.663 ( -1.653 6.060 2.535) 6.774 68.663 ( 1.653 6.060 2.535) 6.774 ======================= Grid point 435 (88/90) ======================= q-point: ( 0.38 0.38 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -4.100 -4.100 8.301) 10.125 1.465 ( -4.441 -4.441 -3.227) 7.061 1.495 ( -6.706 -6.706 -2.345) 9.769 1.646 ( -8.052 -8.052 -11.945) 16.503 1.793 ( -0.577 -0.577 0.730) 1.094 1.830 ( -2.361 -2.361 -0.167) 3.344 2.833 ( -0.958 -0.958 -0.590) 1.478 2.892 ( -3.819 -3.819 -0.527) 5.427 3.430 ( 3.377 3.377 -3.353) 5.835 3.513 ( -0.335 -0.335 -3.706) 3.736 3.930 ( 0.637 0.637 1.469) 1.723 4.067 ( -5.852 -5.852 0.750) 8.310 11.535 ( 0.923 0.923 0.268) 1.332 11.563 ( -0.541 -0.541 0.017) 0.766 11.739 ( 0.761 0.761 0.475) 1.176 11.757 ( -0.127 -0.127 0.239) 0.299 12.026 ( 1.893 1.893 0.180) 2.683 12.047 ( 1.032 1.032 0.239) 1.479 24.957 ( -0.938 -0.938 -0.322) 1.366 25.002 ( -3.013 -3.013 -0.270) 4.269 25.401 ( 2.928 2.928 -0.793) 4.216 25.460 ( 0.372 0.372 -0.840) 0.991 25.978 ( 1.257 1.257 0.245) 1.795 26.053 ( -2.076 -2.076 0.106) 2.938 29.920 ( 0.853 0.853 -0.122) 1.213 29.989 ( -2.335 -2.335 -0.157) 3.305 30.219 ( 1.547 1.547 -0.479) 2.240 30.281 ( -1.326 -1.326 -0.409) 1.920 65.751 ( -1.976 -1.976 -1.255) 3.064 65.861 ( -7.442 -7.442 -1.414) 10.619 67.331 ( 0.420 0.420 0.037) 0.595 67.360 ( -0.722 -0.722 0.158) 1.034 67.444 ( 1.212 1.212 -0.596) 1.815 67.452 ( 0.873 0.873 -0.635) 1.389 68.709 ( 4.868 4.868 4.229) 8.080 68.745 ( 3.232 3.232 1.467) 4.800 ======================= Grid point 436 (89/90) ======================= q-point: (-0.50 0.38 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -4.117 -3.377 1.776) 5.613 1.338 ( 4.117 -3.377 1.776) 5.613 1.503 ( -4.759 -8.542 -8.564) 12.998 1.503 ( 4.759 -8.542 -8.564) 12.998 1.798 ( -0.907 -1.701 0.111) 1.931 1.798 ( 0.907 -1.701 0.111) 1.931 2.838 ( -1.413 -2.652 -0.484) 3.044 2.838 ( 1.413 -2.652 -0.484) 3.044 3.487 ( -2.123 1.654 -3.851) 4.698 3.487 ( 2.123 1.654 -3.851) 4.698 3.970 ( -3.377 -2.465 1.265) 4.368 3.970 ( 3.377 -2.465 1.265) 4.368 11.551 ( -0.666 0.152 0.102) 0.691 11.551 ( 0.666 0.152 0.102) 0.691 11.752 ( -0.407 0.332 0.490) 0.718 11.752 ( 0.407 0.332 0.490) 0.718 12.052 ( -0.526 1.526 0.239) 1.632 12.052 ( 0.526 1.526 0.239) 1.632 24.959 ( -1.129 -2.044 -0.436) 2.375 24.959 ( 1.129 -2.044 -0.436) 2.375 25.448 ( -1.521 1.853 -0.937) 2.574 25.448 ( 1.521 1.853 -0.937) 2.574 26.011 ( -1.921 -0.492 0.227) 1.996 26.011 ( 1.921 -0.492 0.227) 1.996 29.947 ( -1.729 -0.891 -0.163) 1.952 29.947 ( 1.729 -0.891 -0.163) 1.952 30.251 ( -1.553 0.201 -0.422) 1.622 30.251 ( 1.553 0.201 -0.422) 1.622 65.755 ( -2.654 -4.774 -1.525) 5.672 65.755 ( 2.654 -4.774 -1.525) 5.672 67.344 ( -0.770 -0.162 0.103) 0.794 67.344 ( 0.770 -0.162 0.103) 0.794 67.460 ( -0.209 1.124 -0.516) 1.254 67.460 ( 0.209 1.124 -0.516) 1.254 68.770 ( -0.907 3.866 3.066) 5.017 68.770 ( 0.907 3.866 3.066) 5.017 ======================= Grid point 449 (90/90) ======================= q-point: (-0.50 -0.50 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 0.000 0.000 -4.177) 4.177 1.340 ( 0.000 0.000 -4.177) 4.177 1.367 ( -0.000 -0.000 -4.858) 4.858 1.367 ( 0.000 0.000 -4.858) 4.858 1.781 ( 0.000 0.000 -0.192) 0.192 1.781 ( 0.000 0.000 -0.192) 0.192 2.811 ( 0.000 0.000 -0.391) 0.391 2.811 ( 0.000 0.000 -0.391) 0.391 3.504 ( 0.000 0.000 -4.282) 4.282 3.504 ( 0.000 0.000 -4.282) 4.282 3.943 ( 0.000 0.000 1.478) 1.478 3.943 ( 0.000 0.000 1.478) 1.478 11.552 ( 0.000 0.000 0.021) 0.021 11.552 ( 0.000 0.000 0.021) 0.021 11.756 ( 0.000 0.000 0.670) 0.670 11.756 ( 0.000 0.000 0.670) 0.670 12.068 ( 0.000 0.000 0.261) 0.261 12.068 ( 0.000 0.000 0.261) 0.261 24.937 ( 0.000 0.000 -0.567) 0.567 24.937 ( 0.000 0.000 -0.567) 0.567 25.468 ( 0.000 0.000 -1.077) 1.077 25.468 ( 0.000 0.000 -1.077) 1.077 26.005 ( 0.000 0.000 0.282) 0.282 26.005 ( 0.000 0.000 0.282) 0.282 29.937 ( 0.000 0.000 -0.190) 0.190 29.937 ( 0.000 0.000 -0.190) 0.190 30.253 ( 0.000 0.000 -0.401) 0.401 30.253 ( 0.000 0.000 -0.401) 0.401 65.704 ( 0.000 0.000 -1.701) 1.701 65.704 ( 0.000 0.000 -1.701) 1.701 67.342 ( 0.000 0.000 0.099) 0.099 67.342 ( 0.000 0.000 0.099) 0.099 67.472 ( 0.000 0.000 -0.400) 0.400 67.472 ( 0.000 0.000 -0.400) 0.400 68.811 ( 0.000 0.000 3.266) 3.266 68.811 ( 0.000 0.000 3.266) 3.266 =================== 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 3/25344 10.0 231.207 231.207 340.296 -0.000 -0.000 0.000 3/25344 20.0 63.009 63.009 75.926 -0.000 -0.000 0.000 3/25344 30.0 26.116 26.116 30.443 -0.000 -0.000 0.000 3/25344 40.0 14.922 14.922 17.130 -0.000 -0.000 0.000 3/25344 50.0 10.225 10.225 11.608 -0.000 -0.000 0.000 3/25344 60.0 7.772 7.772 8.746 -0.000 -0.000 0.000 3/25344 70.0 6.290 6.290 7.029 -0.000 -0.000 0.000 3/25344 80.0 5.301 5.301 5.889 -0.000 -0.000 0.000 3/25344 90.0 4.594 4.594 5.079 -0.000 -0.000 0.000 3/25344 100.0 4.062 4.062 4.472 -0.000 -0.000 0.000 3/25344 110.0 3.647 3.647 4.000 -0.000 -0.000 0.000 3/25344 120.0 3.314 3.314 3.621 -0.000 -0.000 0.000 3/25344 130.0 3.041 3.041 3.311 -0.000 -0.000 0.000 3/25344 140.0 2.812 2.812 3.051 -0.000 -0.000 0.000 3/25344 150.0 2.618 2.618 2.831 -0.000 -0.000 0.000 3/25344 160.0 2.451 2.451 2.642 -0.000 -0.000 0.000 3/25344 170.0 2.306 2.306 2.477 -0.000 -0.000 0.000 3/25344 180.0 2.178 2.178 2.333 -0.000 -0.000 0.000 3/25344 190.0 2.066 2.066 2.205 -0.000 -0.000 0.000 3/25344 200.0 1.966 1.966 2.091 -0.000 -0.000 0.000 3/25344 210.0 1.876 1.876 1.989 -0.000 -0.000 0.000 3/25344 220.0 1.796 1.796 1.897 -0.000 -0.000 0.000 3/25344 230.0 1.723 1.723 1.813 -0.000 -0.000 0.000 3/25344 240.0 1.656 1.656 1.737 -0.000 -0.000 0.000 3/25344 250.0 1.595 1.595 1.668 -0.000 -0.000 0.000 3/25344 260.0 1.540 1.540 1.604 -0.000 -0.000 0.000 3/25344 270.0 1.488 1.488 1.545 -0.000 -0.000 0.000 3/25344 280.0 1.441 1.441 1.490 -0.000 -0.000 0.000 3/25344 290.0 1.397 1.397 1.440 -0.000 -0.000 0.000 3/25344 300.0 1.356 1.356 1.393 -0.000 -0.000 0.000 3/25344 310.0 1.318 1.318 1.349 -0.000 -0.000 0.000 3/25344 320.0 1.282 1.282 1.308 -0.000 -0.000 0.000 3/25344 330.0 1.249 1.249 1.269 -0.000 -0.000 0.000 3/25344 340.0 1.217 1.217 1.233 -0.000 -0.000 0.000 3/25344 350.0 1.187 1.187 1.199 -0.000 -0.000 0.000 3/25344 360.0 1.159 1.159 1.167 -0.000 -0.000 0.000 3/25344 370.0 1.133 1.133 1.137 -0.000 -0.000 0.000 3/25344 380.0 1.108 1.108 1.108 -0.000 -0.000 0.000 3/25344 390.0 1.084 1.084 1.081 -0.000 -0.000 0.000 3/25344 400.0 1.061 1.061 1.055 -0.000 -0.000 0.000 3/25344 410.0 1.040 1.040 1.031 -0.000 -0.000 0.000 3/25344 420.0 1.019 1.019 1.007 -0.000 -0.000 0.000 3/25344 430.0 1.000 1.000 0.985 -0.000 -0.000 0.000 3/25344 440.0 0.981 0.981 0.964 -0.000 -0.000 0.000 3/25344 450.0 0.963 0.963 0.944 -0.000 -0.000 0.000 3/25344 460.0 0.946 0.946 0.924 -0.000 -0.000 0.000 3/25344 470.0 0.929 0.929 0.906 -0.000 -0.000 0.000 3/25344 480.0 0.913 0.913 0.888 -0.000 -0.000 0.000 3/25344 490.0 0.898 0.898 0.871 -0.000 -0.000 0.000 3/25344 500.0 0.883 0.883 0.854 -0.000 -0.000 0.000 3/25344 510.0 0.869 0.869 0.839 -0.000 -0.000 0.000 3/25344 520.0 0.856 0.856 0.824 -0.000 -0.000 0.000 3/25344 530.0 0.843 0.843 0.809 -0.000 -0.000 0.000 3/25344 540.0 0.830 0.830 0.795 -0.000 -0.000 0.000 3/25344 550.0 0.818 0.818 0.781 -0.000 -0.000 0.000 3/25344 560.0 0.806 0.806 0.768 -0.000 -0.000 0.000 3/25344 570.0 0.794 0.794 0.756 -0.000 -0.000 0.000 3/25344 580.0 0.783 0.783 0.743 -0.000 -0.000 0.000 3/25344 590.0 0.772 0.772 0.732 -0.000 -0.000 0.000 3/25344 600.0 0.762 0.762 0.720 -0.000 -0.000 0.000 3/25344 610.0 0.752 0.752 0.709 -0.000 -0.000 0.000 3/25344 620.0 0.742 0.742 0.699 -0.000 -0.000 0.000 3/25344 630.0 0.733 0.733 0.688 -0.000 -0.000 0.000 3/25344 640.0 0.723 0.723 0.678 -0.000 -0.000 0.000 3/25344 650.0 0.714 0.714 0.668 -0.000 -0.000 0.000 3/25344 660.0 0.706 0.706 0.659 -0.000 -0.000 0.000 3/25344 670.0 0.697 0.697 0.650 -0.000 -0.000 0.000 3/25344 680.0 0.689 0.689 0.641 -0.000 -0.000 0.000 3/25344 690.0 0.681 0.681 0.632 -0.000 -0.000 0.000 3/25344 700.0 0.673 0.673 0.624 -0.000 -0.000 0.000 3/25344 710.0 0.665 0.665 0.616 -0.000 -0.000 0.000 3/25344 720.0 0.658 0.658 0.608 -0.000 -0.000 0.000 3/25344 730.0 0.651 0.651 0.600 -0.000 -0.000 0.000 3/25344 740.0 0.644 0.644 0.592 -0.000 -0.000 0.000 3/25344 750.0 0.637 0.637 0.585 -0.000 -0.000 0.000 3/25344 760.0 0.630 0.630 0.578 -0.000 -0.000 0.000 3/25344 770.0 0.623 0.623 0.571 -0.000 -0.000 0.000 3/25344 780.0 0.617 0.617 0.564 -0.000 -0.000 0.000 3/25344 790.0 0.611 0.611 0.558 -0.000 -0.000 0.000 3/25344 800.0 0.604 0.604 0.551 -0.000 -0.000 0.000 3/25344 810.0 0.598 0.598 0.545 -0.000 -0.000 0.000 3/25344 820.0 0.592 0.592 0.539 -0.000 -0.000 0.000 3/25344 830.0 0.587 0.587 0.533 -0.000 -0.000 0.000 3/25344 840.0 0.581 0.581 0.527 -0.000 -0.000 0.000 3/25344 850.0 0.576 0.576 0.521 -0.000 -0.000 0.000 3/25344 860.0 0.570 0.570 0.515 -0.000 -0.000 0.000 3/25344 870.0 0.565 0.565 0.510 -0.000 -0.000 0.000 3/25344 880.0 0.560 0.560 0.504 -0.000 -0.000 0.000 3/25344 890.0 0.555 0.555 0.499 -0.000 -0.000 0.000 3/25344 900.0 0.550 0.550 0.494 -0.000 -0.000 0.000 3/25344 910.0 0.545 0.545 0.489 -0.000 -0.000 0.000 3/25344 920.0 0.540 0.540 0.484 -0.000 -0.000 0.000 3/25344 930.0 0.535 0.535 0.479 -0.000 -0.000 0.000 3/25344 940.0 0.531 0.531 0.474 -0.000 -0.000 0.000 3/25344 950.0 0.526 0.526 0.470 -0.000 -0.000 0.000 3/25344 960.0 0.522 0.522 0.465 -0.000 -0.000 0.000 3/25344 970.0 0.517 0.517 0.461 -0.000 -0.000 0.000 3/25344 980.0 0.513 0.513 0.456 -0.000 -0.000 0.000 3/25344 990.0 0.509 0.509 0.452 -0.000 -0.000 0.000 3/25344 1000.0 0.505 0.505 0.448 -0.000 -0.000 0.000 3/25344 Thermal conductivity related properties were written into "kappa-m8811.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:50:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|