----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:28:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.243409563721230 0.000000000000000 0.000000000000000 b -2.621704781860615 4.540925884628866 0.000000000000000 c 0.000000000000000 0.000000000000000 12.579548839999999 Atomic positions (fractional): *1 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 2 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 *3 O 0.51431027350042 0.48568972649958 0.25000000000000 15.999 4 O 0.97137945299917 0.48568972649958 0.25000000000000 15.999 5 O 0.48568972649958 0.97137945299917 0.75000000000000 15.999 6 O 0.51431027350042 0.02862054700083 0.25000000000000 15.999 7 O 0.02862054700083 0.51431027350042 0.75000000000000 15.999 8 O 0.48568972649958 0.51431027350042 0.75000000000000 15.999 *9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 *11 Sr 0.33333333333333 0.66666666666667 0.40007381879310 87.620 *12 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 13 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 14 Sr 0.66666666666667 0.33333333333333 0.90007381879310 87.620 15 Sr 0.66666666666667 0.33333333333333 0.59992618120690 87.620 16 Sr 0.33333333333333 0.66666666666667 0.09992618120690 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.243409563721230 0.000000000000000 0.000000000000000 b -2.621704781860615 4.540925884628866 0.000000000000000 c 0.000000000000000 0.000000000000000 12.579548839999999 Atomic positions (fractional): *1 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 > 2 *3 O 0.51431027350042 0.48568972649958 0.25000000000000 15.999 > 3 4 O 0.97137945299917 0.48568972649958 0.25000000000000 15.999 > 4 5 O 0.48568972649958 0.97137945299917 0.75000000000000 15.999 > 5 6 O 0.51431027350042 0.02862054700083 0.25000000000000 15.999 > 6 7 O 0.02862054700083 0.51431027350042 0.75000000000000 15.999 > 7 8 O 0.48568972649958 0.51431027350042 0.75000000000000 15.999 > 8 *9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 9 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 10 *11 Sr 0.33333333333333 0.66666666666667 0.40007381879310 87.620 > 11 *12 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 12 13 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 13 14 Sr 0.66666666666667 0.33333333333333 0.90007381879310 87.620 > 14 15 Sr 0.66666666666667 0.33333333333333 0.59992618120690 87.620 > 15 16 Sr 0.33333333333333 0.66666666666667 0.09992618120690 87.620 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.730228691163692 0.000000000000000 0.000000000000000 b -7.865114345581846 13.622777653886597 0.000000000000000 c 0.000000000000000 0.000000000000000 12.579548839999999 Atomic positions (fractional): *1 B 0.11111111111111 0.22222222222222 0.75000000000000 10.811 > 1 2 B 0.44444444444444 0.22222222222222 0.75000000000000 10.811 > 1 3 B 0.77777777777778 0.22222222222222 0.75000000000000 10.811 > 1 4 B 0.11111111111111 0.55555555555556 0.75000000000000 10.811 > 1 5 B 0.44444444444444 0.55555555555556 0.75000000000000 10.811 > 1 6 B 0.77777777777778 0.55555555555556 0.75000000000000 10.811 > 1 7 B 0.11111111111111 0.88888888888889 0.75000000000000 10.811 > 1 8 B 0.44444444444444 0.88888888888889 0.75000000000000 10.811 > 1 9 B 0.77777777777778 0.88888888888889 0.75000000000000 10.811 > 1 10 B 0.22222222222222 0.11111111111111 0.25000000000000 10.811 > 2 11 B 0.55555555555556 0.11111111111111 0.25000000000000 10.811 > 2 12 B 0.88888888888889 0.11111111111111 0.25000000000000 10.811 > 2 13 B 0.22222222222222 0.44444444444444 0.25000000000000 10.811 > 2 14 B 0.55555555555556 0.44444444444444 0.25000000000000 10.811 > 2 15 B 0.88888888888889 0.44444444444444 0.25000000000000 10.811 > 2 16 B 0.22222222222222 0.77777777777778 0.25000000000000 10.811 > 2 17 B 0.55555555555556 0.77777777777778 0.25000000000000 10.811 > 2 18 B 0.88888888888889 0.77777777777778 0.25000000000000 10.811 > 2 *19 O 0.17143675783347 0.16189657549986 0.25000000000000 15.999 > 3 20 O 0.50477009116681 0.16189657549986 0.25000000000000 15.999 > 3 21 O 0.83810342450014 0.16189657549986 0.25000000000000 15.999 > 3 22 O 0.17143675783347 0.49522990883319 0.25000000000000 15.999 > 3 23 O 0.50477009116681 0.49522990883319 0.25000000000000 15.999 > 3 24 O 0.83810342450014 0.49522990883319 0.25000000000000 15.999 > 3 25 O 0.17143675783347 0.82856324216653 0.25000000000000 15.999 > 3 26 O 0.50477009116681 0.82856324216653 0.25000000000000 15.999 > 3 27 O 0.83810342450014 0.82856324216653 0.25000000000000 15.999 > 3 28 O 0.32379315099972 0.16189657549986 0.25000000000000 15.999 > 4 29 O 0.65712648433306 0.16189657549986 0.25000000000000 15.999 > 4 30 O 0.99045981766639 0.16189657549986 0.25000000000000 15.999 > 4 31 O 0.32379315099972 0.49522990883319 0.25000000000000 15.999 > 4 32 O 0.65712648433306 0.49522990883319 0.25000000000000 15.999 > 4 33 O 0.99045981766639 0.49522990883319 0.25000000000000 15.999 > 4 34 O 0.32379315099972 0.82856324216653 0.25000000000000 15.999 > 4 35 O 0.65712648433306 0.82856324216653 0.25000000000000 15.999 > 4 36 O 0.99045981766639 0.82856324216653 0.25000000000000 15.999 > 4 37 O 0.16189657549986 0.32379315099972 0.75000000000000 15.999 > 5 38 O 0.49522990883319 0.32379315099972 0.75000000000000 15.999 > 5 39 O 0.82856324216653 0.32379315099972 0.75000000000000 15.999 > 5 40 O 0.16189657549986 0.65712648433306 0.75000000000000 15.999 > 5 41 O 0.49522990883319 0.65712648433306 0.75000000000000 15.999 > 5 42 O 0.82856324216653 0.65712648433306 0.75000000000000 15.999 > 5 43 O 0.16189657549986 0.99045981766639 0.75000000000000 15.999 > 5 44 O 0.49522990883319 0.99045981766639 0.75000000000000 15.999 > 5 45 O 0.82856324216653 0.99045981766639 0.75000000000000 15.999 > 5 46 O 0.17143675783347 0.00954018233361 0.25000000000000 15.999 > 6 47 O 0.50477009116681 0.00954018233361 0.25000000000000 15.999 > 6 48 O 0.83810342450014 0.00954018233361 0.25000000000000 15.999 > 6 49 O 0.17143675783347 0.34287351566694 0.25000000000000 15.999 > 6 50 O 0.50477009116681 0.34287351566694 0.25000000000000 15.999 > 6 51 O 0.83810342450014 0.34287351566694 0.25000000000000 15.999 > 6 52 O 0.17143675783347 0.67620684900028 0.25000000000000 15.999 > 6 53 O 0.50477009116681 0.67620684900028 0.25000000000000 15.999 > 6 54 O 0.83810342450014 0.67620684900028 0.25000000000000 15.999 > 6 55 O 0.00954018233361 0.17143675783347 0.75000000000000 15.999 > 7 56 O 0.34287351566694 0.17143675783347 0.75000000000000 15.999 > 7 57 O 0.67620684900028 0.17143675783347 0.75000000000000 15.999 > 7 58 O 0.00954018233361 0.50477009116681 0.75000000000000 15.999 > 7 59 O 0.34287351566694 0.50477009116681 0.75000000000000 15.999 > 7 60 O 0.67620684900028 0.50477009116681 0.75000000000000 15.999 > 7 61 O 0.00954018233361 0.83810342450014 0.75000000000000 15.999 > 7 62 O 0.34287351566694 0.83810342450014 0.75000000000000 15.999 > 7 63 O 0.67620684900028 0.83810342450014 0.75000000000000 15.999 > 7 64 O 0.16189657549986 0.17143675783347 0.75000000000000 15.999 > 8 65 O 0.49522990883319 0.17143675783347 0.75000000000000 15.999 > 8 66 O 0.82856324216653 0.17143675783347 0.75000000000000 15.999 > 8 67 O 0.16189657549986 0.50477009116681 0.75000000000000 15.999 > 8 68 O 0.49522990883319 0.50477009116681 0.75000000000000 15.999 > 8 69 O 0.82856324216653 0.50477009116681 0.75000000000000 15.999 > 8 70 O 0.16189657549986 0.83810342450014 0.75000000000000 15.999 > 8 71 O 0.49522990883319 0.83810342450014 0.75000000000000 15.999 > 8 72 O 0.82856324216653 0.83810342450014 0.75000000000000 15.999 > 8 *73 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 9 74 P 0.33333333333333 0.00000000000000 0.00000000000000 30.974 > 9 75 P 0.66666666666667 0.00000000000000 0.00000000000000 30.974 > 9 76 P 0.00000000000000 0.33333333333333 0.00000000000000 30.974 > 9 77 P 0.33333333333333 0.33333333333333 0.00000000000000 30.974 > 9 78 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 9 79 P 0.00000000000000 0.66666666666667 0.00000000000000 30.974 > 9 80 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 9 81 P 0.66666666666667 0.66666666666667 0.00000000000000 30.974 > 9 82 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 10 83 P 0.33333333333333 0.00000000000000 0.50000000000000 30.974 > 10 84 P 0.66666666666667 0.00000000000000 0.50000000000000 30.974 > 10 85 P 0.00000000000000 0.33333333333333 0.50000000000000 30.974 > 10 86 P 0.33333333333333 0.33333333333333 0.50000000000000 30.974 > 10 87 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 10 88 P 0.00000000000000 0.66666666666667 0.50000000000000 30.974 > 10 89 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 10 90 P 0.66666666666667 0.66666666666667 0.50000000000000 30.974 > 10 *91 Sr 0.11111111111111 0.22222222222222 0.40007381879310 87.620 > 11 92 Sr 0.44444444444444 0.22222222222222 0.40007381879310 87.620 > 11 93 Sr 0.77777777777778 0.22222222222222 0.40007381879310 87.620 > 11 94 Sr 0.11111111111111 0.55555555555556 0.40007381879310 87.620 > 11 95 Sr 0.44444444444444 0.55555555555556 0.40007381879310 87.620 > 11 96 Sr 0.77777777777778 0.55555555555556 0.40007381879310 87.620 > 11 97 Sr 0.11111111111111 0.88888888888889 0.40007381879310 87.620 > 11 98 Sr 0.44444444444444 0.88888888888889 0.40007381879310 87.620 > 11 99 Sr 0.77777777777778 0.88888888888889 0.40007381879310 87.620 > 11 *100 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 12 101 Sr 0.33333333333333 0.00000000000000 0.25000000000000 87.620 > 12 102 Sr 0.66666666666667 0.00000000000000 0.25000000000000 87.620 > 12 103 Sr 0.00000000000000 0.33333333333333 0.25000000000000 87.620 > 12 104 Sr 0.33333333333333 0.33333333333333 0.25000000000000 87.620 > 12 105 Sr 0.66666666666667 0.33333333333333 0.25000000000000 87.620 > 12 106 Sr 0.00000000000000 0.66666666666667 0.25000000000000 87.620 > 12 107 Sr 0.33333333333333 0.66666666666667 0.25000000000000 87.620 > 12 108 Sr 0.66666666666667 0.66666666666667 0.25000000000000 87.620 > 12 109 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 13 110 Sr 0.33333333333333 0.00000000000000 0.75000000000000 87.620 > 13 111 Sr 0.66666666666667 0.00000000000000 0.75000000000000 87.620 > 13 112 Sr 0.00000000000000 0.33333333333333 0.75000000000000 87.620 > 13 113 Sr 0.33333333333333 0.33333333333333 0.75000000000000 87.620 > 13 114 Sr 0.66666666666667 0.33333333333333 0.75000000000000 87.620 > 13 115 Sr 0.00000000000000 0.66666666666667 0.75000000000000 87.620 > 13 116 Sr 0.33333333333333 0.66666666666667 0.75000000000000 87.620 > 13 117 Sr 0.66666666666667 0.66666666666667 0.75000000000000 87.620 > 13 118 Sr 0.22222222222222 0.11111111111111 0.90007381879310 87.620 > 14 119 Sr 0.55555555555556 0.11111111111111 0.90007381879310 87.620 > 14 120 Sr 0.88888888888889 0.11111111111111 0.90007381879310 87.620 > 14 121 Sr 0.22222222222222 0.44444444444444 0.90007381879310 87.620 > 14 122 Sr 0.55555555555556 0.44444444444444 0.90007381879310 87.620 > 14 123 Sr 0.88888888888889 0.44444444444444 0.90007381879310 87.620 > 14 124 Sr 0.22222222222222 0.77777777777778 0.90007381879310 87.620 > 14 125 Sr 0.55555555555556 0.77777777777778 0.90007381879310 87.620 > 14 126 Sr 0.88888888888889 0.77777777777778 0.90007381879310 87.620 > 14 127 Sr 0.22222222222222 0.11111111111111 0.59992618120690 87.620 > 15 128 Sr 0.55555555555556 0.11111111111111 0.59992618120690 87.620 > 15 129 Sr 0.88888888888889 0.11111111111111 0.59992618120690 87.620 > 15 130 Sr 0.22222222222222 0.44444444444444 0.59992618120690 87.620 > 15 131 Sr 0.55555555555556 0.44444444444444 0.59992618120690 87.620 > 15 132 Sr 0.88888888888889 0.44444444444444 0.59992618120690 87.620 > 15 133 Sr 0.22222222222222 0.77777777777778 0.59992618120690 87.620 > 15 134 Sr 0.55555555555556 0.77777777777778 0.59992618120690 87.620 > 15 135 Sr 0.88888888888889 0.77777777777778 0.59992618120690 87.620 > 15 136 Sr 0.11111111111111 0.22222222222222 0.09992618120690 87.620 > 16 137 Sr 0.44444444444444 0.22222222222222 0.09992618120690 87.620 > 16 138 Sr 0.77777777777778 0.22222222222222 0.09992618120690 87.620 > 16 139 Sr 0.11111111111111 0.55555555555556 0.09992618120690 87.620 > 16 140 Sr 0.44444444444444 0.55555555555556 0.09992618120690 87.620 > 16 141 Sr 0.77777777777778 0.55555555555556 0.09992618120690 87.620 > 16 142 Sr 0.11111111111111 0.88888888888889 0.09992618120690 87.620 > 16 143 Sr 0.44444444444444 0.88888888888889 0.09992618120690 87.620 > 16 144 Sr 0.77777777777778 0.88888888888889 0.09992618120690 87.620 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1224610 -0.0000000 0.0000000 0.0000000 5.1224610 0.0000000 0.0000000 0.0000000 4.6809834 -------------------------- Born effective charges -------------------------- 1 B 3.1622756 -0.0000000 0.0000000 0.0000000 3.1622756 0.0000000 0.0000000 0.0000000 0.5772833 2 B 3.1622756 -0.0000000 0.0000000 0.0000000 3.1622756 0.0000000 0.0000000 0.0000000 0.5772833 3 O -2.6172177 0.2984145 0.0000000 0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 4 O -2.6172177 -0.2984145 0.0000000 -0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 5 O -2.1003485 0.0000000 0.0000000 0.0000000 -2.7895074 0.0000000 0.0000000 0.0000000 -1.7878759 6 O -2.1003485 0.0000000 0.0000000 0.0000000 -2.7895074 0.0000000 0.0000000 0.0000000 -1.7878759 7 O -2.6172177 -0.2984145 0.0000000 -0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 8 O -2.6172177 0.2984145 0.0000000 0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 9 P -2.8220356 0.0000000 0.0000000 0.0000000 -2.8220356 0.0000000 0.0000000 0.0000000 -2.5812413 10 P -2.8220356 0.0000000 0.0000000 0.0000000 -2.8220356 0.0000000 0.0000000 0.0000000 -2.5812413 11 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 12 Sr 2.2638380 -0.0000000 0.0000000 0.0000000 2.2638380 0.0000000 0.0000000 0.0000000 2.6707911 13 Sr 2.2638380 -0.0000000 0.0000000 0.0000000 2.2638380 0.0000000 0.0000000 0.0000000 2.6707911 14 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 15 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 16 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 ---------------------------------------------------------------------------- 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: 10920/10920 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 545 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 127 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (545, 534), data: False |-- (110, 110), data: True |-- (127, 122), data: True |-- (308, 302), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.047 Solver_block: 80 / 80 - Time: 0.417 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.533 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 10920/10920 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 545 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 127 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (545, 534), data: False |-- (110, 110), data: True |-- (127, 122), data: True |-- (308, 302), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:28:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:28:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.243409563721230 0.000000000000000 0.000000000000000 b -2.621704781860615 4.540925884628866 0.000000000000000 c 0.000000000000000 0.000000000000000 12.579548839999999 Atomic positions (fractional): 1 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 2 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 3 O 0.51431027350042 0.48568972649958 0.25000000000000 15.999 4 O 0.97137945299917 0.48568972649958 0.25000000000000 15.999 5 O 0.48568972649958 0.97137945299917 0.75000000000000 15.999 6 O 0.51431027350042 0.02862054700083 0.25000000000000 15.999 7 O 0.02862054700083 0.51431027350042 0.75000000000000 15.999 8 O 0.48568972649958 0.51431027350042 0.75000000000000 15.999 9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 11 Sr 0.33333333333333 0.66666666666667 0.40007381879310 87.620 12 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 13 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 14 Sr 0.66666666666667 0.33333333333333 0.90007381879310 87.620 15 Sr 0.66666666666667 0.33333333333333 0.59992618120690 87.620 16 Sr 0.33333333333333 0.66666666666667 0.09992618120690 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.730228691163692 0.000000000000000 0.000000000000000 b -7.865114345581846 13.622777653886597 0.000000000000000 c 0.000000000000000 0.000000000000000 12.579548839999999 Atomic positions (fractional): 1 B 0.11111111111111 0.22222222222222 0.75000000000000 10.811 > 1 2 B 0.44444444444444 0.22222222222222 0.75000000000000 10.811 > 1 3 B 0.77777777777778 0.22222222222222 0.75000000000000 10.811 > 1 4 B 0.11111111111111 0.55555555555556 0.75000000000000 10.811 > 1 5 B 0.44444444444444 0.55555555555556 0.75000000000000 10.811 > 1 6 B 0.77777777777778 0.55555555555556 0.75000000000000 10.811 > 1 7 B 0.11111111111111 0.88888888888889 0.75000000000000 10.811 > 1 8 B 0.44444444444444 0.88888888888889 0.75000000000000 10.811 > 1 9 B 0.77777777777778 0.88888888888889 0.75000000000000 10.811 > 1 10 B 0.22222222222222 0.11111111111111 0.25000000000000 10.811 > 10 11 B 0.55555555555556 0.11111111111111 0.25000000000000 10.811 > 10 12 B 0.88888888888889 0.11111111111111 0.25000000000000 10.811 > 10 13 B 0.22222222222222 0.44444444444444 0.25000000000000 10.811 > 10 14 B 0.55555555555556 0.44444444444444 0.25000000000000 10.811 > 10 15 B 0.88888888888889 0.44444444444444 0.25000000000000 10.811 > 10 16 B 0.22222222222222 0.77777777777778 0.25000000000000 10.811 > 10 17 B 0.55555555555556 0.77777777777778 0.25000000000000 10.811 > 10 18 B 0.88888888888889 0.77777777777778 0.25000000000000 10.811 > 10 19 O 0.17143675783347 0.16189657549986 0.25000000000000 15.999 > 19 20 O 0.50477009116681 0.16189657549986 0.25000000000000 15.999 > 19 21 O 0.83810342450014 0.16189657549986 0.25000000000000 15.999 > 19 22 O 0.17143675783347 0.49522990883319 0.25000000000000 15.999 > 19 23 O 0.50477009116681 0.49522990883319 0.25000000000000 15.999 > 19 24 O 0.83810342450014 0.49522990883319 0.25000000000000 15.999 > 19 25 O 0.17143675783347 0.82856324216653 0.25000000000000 15.999 > 19 26 O 0.50477009116681 0.82856324216653 0.25000000000000 15.999 > 19 27 O 0.83810342450014 0.82856324216653 0.25000000000000 15.999 > 19 28 O 0.32379315099972 0.16189657549986 0.25000000000000 15.999 > 28 29 O 0.65712648433306 0.16189657549986 0.25000000000000 15.999 > 28 30 O 0.99045981766639 0.16189657549986 0.25000000000000 15.999 > 28 31 O 0.32379315099972 0.49522990883319 0.25000000000000 15.999 > 28 32 O 0.65712648433306 0.49522990883319 0.25000000000000 15.999 > 28 33 O 0.99045981766639 0.49522990883319 0.25000000000000 15.999 > 28 34 O 0.32379315099972 0.82856324216653 0.25000000000000 15.999 > 28 35 O 0.65712648433306 0.82856324216653 0.25000000000000 15.999 > 28 36 O 0.99045981766639 0.82856324216653 0.25000000000000 15.999 > 28 37 O 0.16189657549986 0.32379315099972 0.75000000000000 15.999 > 37 38 O 0.49522990883319 0.32379315099972 0.75000000000000 15.999 > 37 39 O 0.82856324216653 0.32379315099972 0.75000000000000 15.999 > 37 40 O 0.16189657549986 0.65712648433306 0.75000000000000 15.999 > 37 41 O 0.49522990883319 0.65712648433306 0.75000000000000 15.999 > 37 42 O 0.82856324216653 0.65712648433306 0.75000000000000 15.999 > 37 43 O 0.16189657549986 0.99045981766639 0.75000000000000 15.999 > 37 44 O 0.49522990883319 0.99045981766639 0.75000000000000 15.999 > 37 45 O 0.82856324216653 0.99045981766639 0.75000000000000 15.999 > 37 46 O 0.17143675783347 0.00954018233361 0.25000000000000 15.999 > 46 47 O 0.50477009116681 0.00954018233361 0.25000000000000 15.999 > 46 48 O 0.83810342450014 0.00954018233361 0.25000000000000 15.999 > 46 49 O 0.17143675783347 0.34287351566694 0.25000000000000 15.999 > 46 50 O 0.50477009116681 0.34287351566694 0.25000000000000 15.999 > 46 51 O 0.83810342450014 0.34287351566694 0.25000000000000 15.999 > 46 52 O 0.17143675783347 0.67620684900028 0.25000000000000 15.999 > 46 53 O 0.50477009116681 0.67620684900028 0.25000000000000 15.999 > 46 54 O 0.83810342450014 0.67620684900028 0.25000000000000 15.999 > 46 55 O 0.00954018233361 0.17143675783347 0.75000000000000 15.999 > 55 56 O 0.34287351566694 0.17143675783347 0.75000000000000 15.999 > 55 57 O 0.67620684900028 0.17143675783347 0.75000000000000 15.999 > 55 58 O 0.00954018233361 0.50477009116681 0.75000000000000 15.999 > 55 59 O 0.34287351566694 0.50477009116681 0.75000000000000 15.999 > 55 60 O 0.67620684900028 0.50477009116681 0.75000000000000 15.999 > 55 61 O 0.00954018233361 0.83810342450014 0.75000000000000 15.999 > 55 62 O 0.34287351566694 0.83810342450014 0.75000000000000 15.999 > 55 63 O 0.67620684900028 0.83810342450014 0.75000000000000 15.999 > 55 64 O 0.16189657549986 0.17143675783347 0.75000000000000 15.999 > 64 65 O 0.49522990883319 0.17143675783347 0.75000000000000 15.999 > 64 66 O 0.82856324216653 0.17143675783347 0.75000000000000 15.999 > 64 67 O 0.16189657549986 0.50477009116681 0.75000000000000 15.999 > 64 68 O 0.49522990883319 0.50477009116681 0.75000000000000 15.999 > 64 69 O 0.82856324216653 0.50477009116681 0.75000000000000 15.999 > 64 70 O 0.16189657549986 0.83810342450014 0.75000000000000 15.999 > 64 71 O 0.49522990883319 0.83810342450014 0.75000000000000 15.999 > 64 72 O 0.82856324216653 0.83810342450014 0.75000000000000 15.999 > 64 73 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 73 74 P 0.33333333333333 0.00000000000000 0.00000000000000 30.974 > 73 75 P 0.66666666666667 0.00000000000000 0.00000000000000 30.974 > 73 76 P 0.00000000000000 0.33333333333333 0.00000000000000 30.974 > 73 77 P 0.33333333333333 0.33333333333333 0.00000000000000 30.974 > 73 78 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 73 79 P 0.00000000000000 0.66666666666667 0.00000000000000 30.974 > 73 80 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 73 81 P 0.66666666666667 0.66666666666667 0.00000000000000 30.974 > 73 82 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 82 83 P 0.33333333333333 0.00000000000000 0.50000000000000 30.974 > 82 84 P 0.66666666666667 0.00000000000000 0.50000000000000 30.974 > 82 85 P 0.00000000000000 0.33333333333333 0.50000000000000 30.974 > 82 86 P 0.33333333333333 0.33333333333333 0.50000000000000 30.974 > 82 87 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 82 88 P 0.00000000000000 0.66666666666667 0.50000000000000 30.974 > 82 89 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 82 90 P 0.66666666666667 0.66666666666667 0.50000000000000 30.974 > 82 91 Sr 0.11111111111111 0.22222222222222 0.40007381879310 87.620 > 91 92 Sr 0.44444444444444 0.22222222222222 0.40007381879310 87.620 > 91 93 Sr 0.77777777777778 0.22222222222222 0.40007381879310 87.620 > 91 94 Sr 0.11111111111111 0.55555555555556 0.40007381879310 87.620 > 91 95 Sr 0.44444444444444 0.55555555555556 0.40007381879310 87.620 > 91 96 Sr 0.77777777777778 0.55555555555556 0.40007381879310 87.620 > 91 97 Sr 0.11111111111111 0.88888888888889 0.40007381879310 87.620 > 91 98 Sr 0.44444444444444 0.88888888888889 0.40007381879310 87.620 > 91 99 Sr 0.77777777777778 0.88888888888889 0.40007381879310 87.620 > 91 100 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 100 101 Sr 0.33333333333333 0.00000000000000 0.25000000000000 87.620 > 100 102 Sr 0.66666666666667 0.00000000000000 0.25000000000000 87.620 > 100 103 Sr 0.00000000000000 0.33333333333333 0.25000000000000 87.620 > 100 104 Sr 0.33333333333333 0.33333333333333 0.25000000000000 87.620 > 100 105 Sr 0.66666666666667 0.33333333333333 0.25000000000000 87.620 > 100 106 Sr 0.00000000000000 0.66666666666667 0.25000000000000 87.620 > 100 107 Sr 0.33333333333333 0.66666666666667 0.25000000000000 87.620 > 100 108 Sr 0.66666666666667 0.66666666666667 0.25000000000000 87.620 > 100 109 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 109 110 Sr 0.33333333333333 0.00000000000000 0.75000000000000 87.620 > 109 111 Sr 0.66666666666667 0.00000000000000 0.75000000000000 87.620 > 109 112 Sr 0.00000000000000 0.33333333333333 0.75000000000000 87.620 > 109 113 Sr 0.33333333333333 0.33333333333333 0.75000000000000 87.620 > 109 114 Sr 0.66666666666667 0.33333333333333 0.75000000000000 87.620 > 109 115 Sr 0.00000000000000 0.66666666666667 0.75000000000000 87.620 > 109 116 Sr 0.33333333333333 0.66666666666667 0.75000000000000 87.620 > 109 117 Sr 0.66666666666667 0.66666666666667 0.75000000000000 87.620 > 109 118 Sr 0.22222222222222 0.11111111111111 0.90007381879310 87.620 > 118 119 Sr 0.55555555555556 0.11111111111111 0.90007381879310 87.620 > 118 120 Sr 0.88888888888889 0.11111111111111 0.90007381879310 87.620 > 118 121 Sr 0.22222222222222 0.44444444444444 0.90007381879310 87.620 > 118 122 Sr 0.55555555555556 0.44444444444444 0.90007381879310 87.620 > 118 123 Sr 0.88888888888889 0.44444444444444 0.90007381879310 87.620 > 118 124 Sr 0.22222222222222 0.77777777777778 0.90007381879310 87.620 > 118 125 Sr 0.55555555555556 0.77777777777778 0.90007381879310 87.620 > 118 126 Sr 0.88888888888889 0.77777777777778 0.90007381879310 87.620 > 118 127 Sr 0.22222222222222 0.11111111111111 0.59992618120690 87.620 > 127 128 Sr 0.55555555555556 0.11111111111111 0.59992618120690 87.620 > 127 129 Sr 0.88888888888889 0.11111111111111 0.59992618120690 87.620 > 127 130 Sr 0.22222222222222 0.44444444444444 0.59992618120690 87.620 > 127 131 Sr 0.55555555555556 0.44444444444444 0.59992618120690 87.620 > 127 132 Sr 0.88888888888889 0.44444444444444 0.59992618120690 87.620 > 127 133 Sr 0.22222222222222 0.77777777777778 0.59992618120690 87.620 > 127 134 Sr 0.55555555555556 0.77777777777778 0.59992618120690 87.620 > 127 135 Sr 0.88888888888889 0.77777777777778 0.59992618120690 87.620 > 127 136 Sr 0.11111111111111 0.22222222222222 0.09992618120690 87.620 > 136 137 Sr 0.44444444444444 0.22222222222222 0.09992618120690 87.620 > 136 138 Sr 0.77777777777778 0.22222222222222 0.09992618120690 87.620 > 136 139 Sr 0.11111111111111 0.55555555555556 0.09992618120690 87.620 > 136 140 Sr 0.44444444444444 0.55555555555556 0.09992618120690 87.620 > 136 141 Sr 0.77777777777778 0.55555555555556 0.09992618120690 87.620 > 136 142 Sr 0.11111111111111 0.88888888888889 0.09992618120690 87.620 > 136 143 Sr 0.44444444444444 0.88888888888889 0.09992618120690 87.620 > 136 144 Sr 0.77777777777778 0.88888888888889 0.09992618120690 87.620 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1224610 -0.0000000 0.0000000 0.0000000 5.1224610 0.0000000 0.0000000 0.0000000 4.6809834 -------------------------- Born effective charges -------------------------- 1 B 3.1622756 -0.0000000 0.0000000 0.0000000 3.1622756 0.0000000 0.0000000 0.0000000 0.5772833 2 B 3.1622756 -0.0000000 0.0000000 0.0000000 3.1622756 0.0000000 0.0000000 0.0000000 0.5772833 3 O -2.6172177 0.2984145 0.0000000 0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 4 O -2.6172177 -0.2984145 0.0000000 -0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 5 O -2.1003485 0.0000000 0.0000000 0.0000000 -2.7895074 0.0000000 0.0000000 0.0000000 -1.7878759 6 O -2.1003485 0.0000000 0.0000000 0.0000000 -2.7895074 0.0000000 0.0000000 0.0000000 -1.7878759 7 O -2.6172177 -0.2984145 0.0000000 -0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 8 O -2.6172177 0.2984145 0.0000000 0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 9 P -2.8220356 0.0000000 0.0000000 0.0000000 -2.8220356 0.0000000 0.0000000 0.0000000 -2.5812413 10 P -2.8220356 0.0000000 0.0000000 0.0000000 -2.8220356 0.0000000 0.0000000 0.0000000 -2.5812413 11 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 12 Sr 2.2638380 -0.0000000 0.0000000 0.0000000 2.2638380 0.0000000 0.0000000 0.0000000 2.6707911 13 Sr 2.2638380 -0.0000000 0.0000000 0.0000000 2.2638380 0.0000000 0.0000000 0.0000000 2.6707911 14 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 15 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 16 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, 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[ 100, 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:28:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:28:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.243409563721230 0.000000000000000 0.000000000000000 b -2.621704781860615 4.540925884628866 0.000000000000000 c 0.000000000000000 0.000000000000000 12.579548839999999 Atomic positions (fractional): 1 B 0.33333333333333 0.66666666666667 0.75000000000000 10.811 2 B 0.66666666666667 0.33333333333333 0.25000000000000 10.811 3 O 0.51431027350042 0.48568972649958 0.25000000000000 15.999 4 O 0.97137945299917 0.48568972649958 0.25000000000000 15.999 5 O 0.48568972649958 0.97137945299917 0.75000000000000 15.999 6 O 0.51431027350042 0.02862054700083 0.25000000000000 15.999 7 O 0.02862054700083 0.51431027350042 0.75000000000000 15.999 8 O 0.48568972649958 0.51431027350042 0.75000000000000 15.999 9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 11 Sr 0.33333333333333 0.66666666666667 0.40007381879310 87.620 12 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 13 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 14 Sr 0.66666666666667 0.33333333333333 0.90007381879310 87.620 15 Sr 0.66666666666667 0.33333333333333 0.59992618120690 87.620 16 Sr 0.33333333333333 0.66666666666667 0.09992618120690 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.730228691163692 0.000000000000000 0.000000000000000 b -7.865114345581846 13.622777653886597 0.000000000000000 c 0.000000000000000 0.000000000000000 12.579548839999999 Atomic positions (fractional): 1 B 0.11111111111111 0.22222222222222 0.75000000000000 10.811 > 1 2 B 0.44444444444444 0.22222222222222 0.75000000000000 10.811 > 1 3 B 0.77777777777778 0.22222222222222 0.75000000000000 10.811 > 1 4 B 0.11111111111111 0.55555555555556 0.75000000000000 10.811 > 1 5 B 0.44444444444444 0.55555555555556 0.75000000000000 10.811 > 1 6 B 0.77777777777778 0.55555555555556 0.75000000000000 10.811 > 1 7 B 0.11111111111111 0.88888888888889 0.75000000000000 10.811 > 1 8 B 0.44444444444444 0.88888888888889 0.75000000000000 10.811 > 1 9 B 0.77777777777778 0.88888888888889 0.75000000000000 10.811 > 1 10 B 0.22222222222222 0.11111111111111 0.25000000000000 10.811 > 10 11 B 0.55555555555556 0.11111111111111 0.25000000000000 10.811 > 10 12 B 0.88888888888889 0.11111111111111 0.25000000000000 10.811 > 10 13 B 0.22222222222222 0.44444444444444 0.25000000000000 10.811 > 10 14 B 0.55555555555556 0.44444444444444 0.25000000000000 10.811 > 10 15 B 0.88888888888889 0.44444444444444 0.25000000000000 10.811 > 10 16 B 0.22222222222222 0.77777777777778 0.25000000000000 10.811 > 10 17 B 0.55555555555556 0.77777777777778 0.25000000000000 10.811 > 10 18 B 0.88888888888889 0.77777777777778 0.25000000000000 10.811 > 10 19 O 0.17143675783347 0.16189657549986 0.25000000000000 15.999 > 19 20 O 0.50477009116681 0.16189657549986 0.25000000000000 15.999 > 19 21 O 0.83810342450014 0.16189657549986 0.25000000000000 15.999 > 19 22 O 0.17143675783347 0.49522990883319 0.25000000000000 15.999 > 19 23 O 0.50477009116681 0.49522990883319 0.25000000000000 15.999 > 19 24 O 0.83810342450014 0.49522990883319 0.25000000000000 15.999 > 19 25 O 0.17143675783347 0.82856324216653 0.25000000000000 15.999 > 19 26 O 0.50477009116681 0.82856324216653 0.25000000000000 15.999 > 19 27 O 0.83810342450014 0.82856324216653 0.25000000000000 15.999 > 19 28 O 0.32379315099972 0.16189657549986 0.25000000000000 15.999 > 28 29 O 0.65712648433306 0.16189657549986 0.25000000000000 15.999 > 28 30 O 0.99045981766639 0.16189657549986 0.25000000000000 15.999 > 28 31 O 0.32379315099972 0.49522990883319 0.25000000000000 15.999 > 28 32 O 0.65712648433306 0.49522990883319 0.25000000000000 15.999 > 28 33 O 0.99045981766639 0.49522990883319 0.25000000000000 15.999 > 28 34 O 0.32379315099972 0.82856324216653 0.25000000000000 15.999 > 28 35 O 0.65712648433306 0.82856324216653 0.25000000000000 15.999 > 28 36 O 0.99045981766639 0.82856324216653 0.25000000000000 15.999 > 28 37 O 0.16189657549986 0.32379315099972 0.75000000000000 15.999 > 37 38 O 0.49522990883319 0.32379315099972 0.75000000000000 15.999 > 37 39 O 0.82856324216653 0.32379315099972 0.75000000000000 15.999 > 37 40 O 0.16189657549986 0.65712648433306 0.75000000000000 15.999 > 37 41 O 0.49522990883319 0.65712648433306 0.75000000000000 15.999 > 37 42 O 0.82856324216653 0.65712648433306 0.75000000000000 15.999 > 37 43 O 0.16189657549986 0.99045981766639 0.75000000000000 15.999 > 37 44 O 0.49522990883319 0.99045981766639 0.75000000000000 15.999 > 37 45 O 0.82856324216653 0.99045981766639 0.75000000000000 15.999 > 37 46 O 0.17143675783347 0.00954018233361 0.25000000000000 15.999 > 46 47 O 0.50477009116681 0.00954018233361 0.25000000000000 15.999 > 46 48 O 0.83810342450014 0.00954018233361 0.25000000000000 15.999 > 46 49 O 0.17143675783347 0.34287351566694 0.25000000000000 15.999 > 46 50 O 0.50477009116681 0.34287351566694 0.25000000000000 15.999 > 46 51 O 0.83810342450014 0.34287351566694 0.25000000000000 15.999 > 46 52 O 0.17143675783347 0.67620684900028 0.25000000000000 15.999 > 46 53 O 0.50477009116681 0.67620684900028 0.25000000000000 15.999 > 46 54 O 0.83810342450014 0.67620684900028 0.25000000000000 15.999 > 46 55 O 0.00954018233361 0.17143675783347 0.75000000000000 15.999 > 55 56 O 0.34287351566694 0.17143675783347 0.75000000000000 15.999 > 55 57 O 0.67620684900028 0.17143675783347 0.75000000000000 15.999 > 55 58 O 0.00954018233361 0.50477009116681 0.75000000000000 15.999 > 55 59 O 0.34287351566694 0.50477009116681 0.75000000000000 15.999 > 55 60 O 0.67620684900028 0.50477009116681 0.75000000000000 15.999 > 55 61 O 0.00954018233361 0.83810342450014 0.75000000000000 15.999 > 55 62 O 0.34287351566694 0.83810342450014 0.75000000000000 15.999 > 55 63 O 0.67620684900028 0.83810342450014 0.75000000000000 15.999 > 55 64 O 0.16189657549986 0.17143675783347 0.75000000000000 15.999 > 64 65 O 0.49522990883319 0.17143675783347 0.75000000000000 15.999 > 64 66 O 0.82856324216653 0.17143675783347 0.75000000000000 15.999 > 64 67 O 0.16189657549986 0.50477009116681 0.75000000000000 15.999 > 64 68 O 0.49522990883319 0.50477009116681 0.75000000000000 15.999 > 64 69 O 0.82856324216653 0.50477009116681 0.75000000000000 15.999 > 64 70 O 0.16189657549986 0.83810342450014 0.75000000000000 15.999 > 64 71 O 0.49522990883319 0.83810342450014 0.75000000000000 15.999 > 64 72 O 0.82856324216653 0.83810342450014 0.75000000000000 15.999 > 64 73 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 73 74 P 0.33333333333333 0.00000000000000 0.00000000000000 30.974 > 73 75 P 0.66666666666667 0.00000000000000 0.00000000000000 30.974 > 73 76 P 0.00000000000000 0.33333333333333 0.00000000000000 30.974 > 73 77 P 0.33333333333333 0.33333333333333 0.00000000000000 30.974 > 73 78 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 73 79 P 0.00000000000000 0.66666666666667 0.00000000000000 30.974 > 73 80 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 73 81 P 0.66666666666667 0.66666666666667 0.00000000000000 30.974 > 73 82 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 82 83 P 0.33333333333333 0.00000000000000 0.50000000000000 30.974 > 82 84 P 0.66666666666667 0.00000000000000 0.50000000000000 30.974 > 82 85 P 0.00000000000000 0.33333333333333 0.50000000000000 30.974 > 82 86 P 0.33333333333333 0.33333333333333 0.50000000000000 30.974 > 82 87 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 82 88 P 0.00000000000000 0.66666666666667 0.50000000000000 30.974 > 82 89 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 82 90 P 0.66666666666667 0.66666666666667 0.50000000000000 30.974 > 82 91 Sr 0.11111111111111 0.22222222222222 0.40007381879310 87.620 > 91 92 Sr 0.44444444444444 0.22222222222222 0.40007381879310 87.620 > 91 93 Sr 0.77777777777778 0.22222222222222 0.40007381879310 87.620 > 91 94 Sr 0.11111111111111 0.55555555555556 0.40007381879310 87.620 > 91 95 Sr 0.44444444444444 0.55555555555556 0.40007381879310 87.620 > 91 96 Sr 0.77777777777778 0.55555555555556 0.40007381879310 87.620 > 91 97 Sr 0.11111111111111 0.88888888888889 0.40007381879310 87.620 > 91 98 Sr 0.44444444444444 0.88888888888889 0.40007381879310 87.620 > 91 99 Sr 0.77777777777778 0.88888888888889 0.40007381879310 87.620 > 91 100 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 100 101 Sr 0.33333333333333 0.00000000000000 0.25000000000000 87.620 > 100 102 Sr 0.66666666666667 0.00000000000000 0.25000000000000 87.620 > 100 103 Sr 0.00000000000000 0.33333333333333 0.25000000000000 87.620 > 100 104 Sr 0.33333333333333 0.33333333333333 0.25000000000000 87.620 > 100 105 Sr 0.66666666666667 0.33333333333333 0.25000000000000 87.620 > 100 106 Sr 0.00000000000000 0.66666666666667 0.25000000000000 87.620 > 100 107 Sr 0.33333333333333 0.66666666666667 0.25000000000000 87.620 > 100 108 Sr 0.66666666666667 0.66666666666667 0.25000000000000 87.620 > 100 109 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 109 110 Sr 0.33333333333333 0.00000000000000 0.75000000000000 87.620 > 109 111 Sr 0.66666666666667 0.00000000000000 0.75000000000000 87.620 > 109 112 Sr 0.00000000000000 0.33333333333333 0.75000000000000 87.620 > 109 113 Sr 0.33333333333333 0.33333333333333 0.75000000000000 87.620 > 109 114 Sr 0.66666666666667 0.33333333333333 0.75000000000000 87.620 > 109 115 Sr 0.00000000000000 0.66666666666667 0.75000000000000 87.620 > 109 116 Sr 0.33333333333333 0.66666666666667 0.75000000000000 87.620 > 109 117 Sr 0.66666666666667 0.66666666666667 0.75000000000000 87.620 > 109 118 Sr 0.22222222222222 0.11111111111111 0.90007381879310 87.620 > 118 119 Sr 0.55555555555556 0.11111111111111 0.90007381879310 87.620 > 118 120 Sr 0.88888888888889 0.11111111111111 0.90007381879310 87.620 > 118 121 Sr 0.22222222222222 0.44444444444444 0.90007381879310 87.620 > 118 122 Sr 0.55555555555556 0.44444444444444 0.90007381879310 87.620 > 118 123 Sr 0.88888888888889 0.44444444444444 0.90007381879310 87.620 > 118 124 Sr 0.22222222222222 0.77777777777778 0.90007381879310 87.620 > 118 125 Sr 0.55555555555556 0.77777777777778 0.90007381879310 87.620 > 118 126 Sr 0.88888888888889 0.77777777777778 0.90007381879310 87.620 > 118 127 Sr 0.22222222222222 0.11111111111111 0.59992618120690 87.620 > 127 128 Sr 0.55555555555556 0.11111111111111 0.59992618120690 87.620 > 127 129 Sr 0.88888888888889 0.11111111111111 0.59992618120690 87.620 > 127 130 Sr 0.22222222222222 0.44444444444444 0.59992618120690 87.620 > 127 131 Sr 0.55555555555556 0.44444444444444 0.59992618120690 87.620 > 127 132 Sr 0.88888888888889 0.44444444444444 0.59992618120690 87.620 > 127 133 Sr 0.22222222222222 0.77777777777778 0.59992618120690 87.620 > 127 134 Sr 0.55555555555556 0.77777777777778 0.59992618120690 87.620 > 127 135 Sr 0.88888888888889 0.77777777777778 0.59992618120690 87.620 > 127 136 Sr 0.11111111111111 0.22222222222222 0.09992618120690 87.620 > 136 137 Sr 0.44444444444444 0.22222222222222 0.09992618120690 87.620 > 136 138 Sr 0.77777777777778 0.22222222222222 0.09992618120690 87.620 > 136 139 Sr 0.11111111111111 0.55555555555556 0.09992618120690 87.620 > 136 140 Sr 0.44444444444444 0.55555555555556 0.09992618120690 87.620 > 136 141 Sr 0.77777777777778 0.55555555555556 0.09992618120690 87.620 > 136 142 Sr 0.11111111111111 0.88888888888889 0.09992618120690 87.620 > 136 143 Sr 0.44444444444444 0.88888888888889 0.09992618120690 87.620 > 136 144 Sr 0.77777777777778 0.88888888888889 0.09992618120690 87.620 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1224610 -0.0000000 0.0000000 0.0000000 5.1224610 0.0000000 0.0000000 0.0000000 4.6809834 -------------------------- Born effective charges -------------------------- 1 B 3.1622756 -0.0000000 0.0000000 0.0000000 3.1622756 0.0000000 0.0000000 0.0000000 0.5772833 2 B 3.1622756 -0.0000000 0.0000000 0.0000000 3.1622756 0.0000000 0.0000000 0.0000000 0.5772833 3 O -2.6172177 0.2984145 0.0000000 0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 4 O -2.6172177 -0.2984145 0.0000000 -0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 5 O -2.1003485 0.0000000 0.0000000 0.0000000 -2.7895074 0.0000000 0.0000000 0.0000000 -1.7878759 6 O -2.1003485 0.0000000 0.0000000 0.0000000 -2.7895074 0.0000000 0.0000000 0.0000000 -1.7878759 7 O -2.6172177 -0.2984145 0.0000000 -0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 8 O -2.6172177 0.2984145 0.0000000 0.2984145 -2.2726382 0.0000000 0.0000000 0.0000000 -1.7878759 9 P -2.8220356 0.0000000 0.0000000 0.0000000 -2.8220356 0.0000000 0.0000000 0.0000000 -2.5812413 10 P -2.8220356 0.0000000 0.0000000 0.0000000 -2.8220356 0.0000000 0.0000000 0.0000000 -2.5812413 11 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 12 Sr 2.2638380 -0.0000000 0.0000000 0.0000000 2.2638380 0.0000000 0.0000000 0.0000000 2.6707911 13 Sr 2.2638380 -0.0000000 0.0000000 0.0000000 2.2638380 0.0000000 0.0000000 0.0000000 2.6707911 14 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 15 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 16 Sr 2.3653529 -0.0000000 0.0000000 -0.0000000 2.3653529 0.0000000 0.0000000 0.0000000 2.3483973 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 ... [ 11 11 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 309, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 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 1.839 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.874 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.476 ( 0.000 0.000 0.000) 0.000 6.476 ( 0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 6.575 ( 0.000 0.000 0.000) 0.000 6.575 ( 0.000 0.000 0.000) 0.000 7.579 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 9.258 ( 0.000 0.000 0.000) 0.000 17.053 ( 0.000 0.000 0.000) 0.000 17.053 ( 0.000 0.000 0.000) 0.000 17.082 ( 0.000 0.000 0.000) 0.000 17.082 ( 0.000 0.000 0.000) 0.000 20.775 ( 0.000 0.000 0.000) 0.000 21.266 ( 0.000 0.000 0.000) 0.000 27.894 ( 0.000 0.000 0.000) 0.000 27.900 ( 0.000 0.000 0.000) 0.000 37.187 ( 0.000 0.000 0.000) 0.000 37.187 ( 0.000 0.000 0.000) 0.000 37.213 ( 0.000 0.000 0.000) 0.000 37.213 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 24.178 13.959 0.000) 27.919 0.712 ( 29.800 17.205 0.000) 34.410 1.175 ( 48.679 28.105 0.000) 56.210 1.952 ( 9.226 5.326 0.000) 10.653 2.068 ( 17.082 9.862 0.000) 19.724 2.170 ( -15.521 -8.961 0.000) 17.923 2.632 ( 2.369 1.368 0.000) 2.736 2.956 ( 15.110 8.724 0.000) 17.448 3.348 ( -8.144 -4.702 0.000) 9.404 3.481 ( 0.409 0.236 0.000) 0.472 3.892 ( 5.895 3.404 0.000) 6.807 4.082 ( -2.035 -1.175 0.000) 2.350 4.219 ( -6.201 -3.580 0.000) 7.160 4.269 ( -1.726 -0.996 0.000) 1.993 4.412 ( -5.274 -3.045 0.000) 6.090 4.463 ( -0.157 -0.091 0.000) 0.182 4.473 ( -2.438 -1.408 0.000) 2.815 4.523 ( -0.158 -0.091 0.000) 0.183 4.582 ( 7.854 4.534 0.000) 9.069 4.710 ( 7.154 4.130 0.000) 8.261 5.325 ( 1.714 0.989 0.000) 1.979 5.455 ( 4.916 2.838 0.000) 5.676 5.874 ( -0.095 -0.055 0.000) 0.110 5.875 ( 10.796 6.233 0.000) 12.466 5.877 ( 10.881 6.282 0.000) 12.564 6.410 ( -3.240 -1.870 0.000) 3.741 6.454 ( 0.304 0.176 0.000) 0.351 6.464 ( -1.503 -0.868 0.000) 1.736 6.494 ( 1.247 0.720 0.000) 1.440 6.600 ( 1.517 0.876 0.000) 1.751 6.612 ( 4.834 2.791 0.000) 5.582 6.637 ( 5.204 3.005 0.000) 6.009 7.691 ( 4.162 2.403 0.000) 4.806 7.743 ( 13.578 7.839 0.000) 15.678 8.905 ( 2.346 1.354 0.000) 2.708 9.171 ( -6.972 -4.025 0.000) 8.050 17.041 ( -0.924 -0.533 0.000) 1.066 17.072 ( -0.809 -0.467 0.000) 0.934 17.135 ( 4.450 2.569 0.000) 5.138 17.216 ( 4.912 2.836 0.000) 5.672 20.779 ( 0.284 0.164 0.000) 0.328 21.203 ( -5.044 -2.912 0.000) 5.824 27.853 ( -3.369 -1.945 0.000) 3.890 27.866 ( -2.944 -1.700 0.000) 3.399 37.171 ( -1.356 -0.783 0.000) 1.565 37.199 ( -1.308 -0.755 0.000) 1.510 37.366 ( 12.218 7.054 0.000) 14.108 38.499 ( 2.052 1.185 0.000) 2.370 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 20.488 11.829 0.000) 23.658 1.357 ( 25.611 14.786 0.000) 29.573 1.875 ( -8.795 -5.078 0.000) 10.155 2.186 ( 36.142 20.866 0.000) 41.733 2.224 ( 13.297 7.677 0.000) 15.355 2.510 ( 20.965 12.104 0.000) 24.208 2.709 ( 4.141 2.391 0.000) 4.782 3.032 ( -9.894 -5.712 0.000) 11.424 3.349 ( 8.805 5.084 0.000) 10.167 3.493 ( 0.552 0.319 0.000) 0.638 3.979 ( 1.973 1.139 0.000) 2.278 4.036 ( -8.850 -5.110 0.000) 10.219 4.137 ( 6.860 3.961 0.000) 7.922 4.225 ( -1.739 -1.004 0.000) 2.008 4.304 ( -3.998 -2.308 0.000) 4.617 4.401 ( -3.750 -2.165 0.000) 4.330 4.458 ( -0.241 -0.139 0.000) 0.278 4.514 ( -0.482 -0.279 0.000) 0.557 4.754 ( 6.256 3.612 0.000) 7.223 4.924 ( 11.421 6.594 0.000) 13.188 5.386 ( 2.391 1.381 0.000) 2.761 5.595 ( 7.838 4.525 0.000) 9.050 5.865 ( -0.782 -0.451 0.000) 0.903 6.187 ( 14.749 8.515 0.000) 17.030 6.195 ( 15.201 8.776 0.000) 17.552 6.324 ( -4.125 -2.382 0.000) 4.764 6.393 ( -4.563 -2.634 0.000) 5.269 6.474 ( 1.396 0.806 0.000) 1.612 6.525 ( 1.279 0.738 0.000) 1.476 6.616 ( -0.492 -0.284 0.000) 0.569 6.785 ( 10.215 5.897 0.000) 11.795 6.811 ( 9.890 5.710 0.000) 11.420 7.814 ( 6.083 3.512 0.000) 7.024 8.151 ( 20.203 11.664 0.000) 23.329 8.977 ( -8.774 -5.066 0.000) 10.132 8.987 ( 4.593 2.652 0.000) 5.303 17.016 ( -1.060 -0.612 0.000) 1.224 17.049 ( -1.080 -0.624 0.000) 1.247 17.275 ( 7.237 4.178 0.000) 8.357 17.370 ( 8.055 4.651 0.000) 9.301 20.787 ( 0.441 0.254 0.000) 0.509 21.062 ( -6.569 -3.792 0.000) 7.585 27.752 ( -5.130 -2.962 0.000) 5.923 27.771 ( -5.029 -2.904 0.000) 5.807 37.129 ( -2.182 -1.260 0.000) 2.519 37.152 ( -2.667 -1.540 0.000) 3.080 37.710 ( 16.031 9.256 0.000) 18.511 38.564 ( 3.347 1.932 0.000) 3.864 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 7.654 4.419 0.000) 8.838 1.856 ( 8.808 5.086 0.000) 10.171 1.882 ( 19.540 11.281 0.000) 22.562 2.523 ( 11.774 6.798 0.000) 13.596 2.695 ( 11.273 6.509 0.000) 13.017 2.757 ( -12.509 -7.222 0.000) 14.444 2.814 ( 4.711 2.720 0.000) 5.440 3.112 ( 26.747 15.442 0.000) 30.884 3.475 ( 1.101 0.636 0.000) 1.271 3.504 ( 0.264 0.152 0.000) 0.305 3.855 ( -5.785 -3.340 0.000) 6.680 4.042 ( 3.366 1.943 0.000) 3.886 4.198 ( -0.569 -0.328 0.000) 0.657 4.223 ( -3.096 -1.787 0.000) 3.575 4.309 ( -3.898 -2.250 0.000) 4.501 4.339 ( 9.917 5.726 0.000) 11.451 4.453 ( -0.128 -0.074 0.000) 0.148 4.507 ( -0.008 -0.004 0.000) 0.009 4.857 ( 2.691 1.554 0.000) 3.108 5.207 ( 10.937 6.315 0.000) 12.629 5.430 ( 3.145 1.816 0.000) 3.632 5.812 ( 10.142 5.855 0.000) 11.711 5.834 ( -1.975 -1.140 0.000) 2.280 6.187 ( -8.173 -4.719 0.000) 9.438 6.301 ( -2.371 -1.369 0.000) 2.738 6.498 ( 11.442 6.606 0.000) 13.213 6.515 ( 1.988 1.148 0.000) 2.295 6.516 ( 11.730 6.772 0.000) 13.545 6.551 ( 1.018 0.588 0.000) 1.176 6.576 ( -2.789 -1.610 0.000) 3.220 7.074 ( 13.943 8.050 0.000) 16.100 7.087 ( 13.408 7.741 0.000) 15.482 7.964 ( 6.880 3.972 0.000) 7.944 8.612 ( 18.576 10.725 0.000) 21.450 8.795 ( -6.869 -3.966 0.000) 7.932 9.108 ( 5.598 3.232 0.000) 6.464 16.998 ( -0.464 -0.268 0.000) 0.536 17.027 ( -0.707 -0.408 0.000) 0.817 17.448 ( 7.309 4.220 0.000) 8.440 17.568 ( 8.619 4.976 0.000) 9.952 20.796 ( 0.176 0.101 0.000) 0.203 20.924 ( -4.959 -2.863 0.000) 5.726 27.628 ( -5.330 -3.078 0.000) 6.155 27.646 ( -5.469 -3.157 0.000) 6.315 37.073 ( -2.813 -1.624 0.000) 3.248 37.082 ( -2.994 -1.729 0.000) 3.457 38.056 ( 13.174 7.606 0.000) 15.212 38.646 ( 3.564 2.058 0.000) 4.115 ======================= Grid point 4 (5/48) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 5.007 2.891 0.000) 5.782 2.122 ( 8.320 4.804 0.000) 9.607 2.251 ( 12.283 7.091 0.000) 14.183 2.515 ( -5.440 -3.141 0.000) 6.281 2.742 ( 6.917 3.994 0.000) 7.987 2.839 ( 2.207 1.274 0.000) 2.549 2.915 ( 3.734 2.156 0.000) 4.312 3.421 ( -4.962 -2.865 0.000) 5.729 3.504 ( -0.156 -0.090 0.000) 0.180 3.575 ( 11.467 6.620 0.000) 13.241 3.825 ( 4.567 2.637 0.000) 5.273 4.109 ( 2.031 1.173 0.000) 2.345 4.160 ( -2.357 -1.361 0.000) 2.722 4.195 ( 0.109 0.063 0.000) 0.126 4.232 ( -2.616 -1.510 0.000) 3.021 4.453 ( 0.072 0.042 0.000) 0.083 4.517 ( 0.812 0.469 0.000) 0.938 4.562 ( 8.660 5.000 0.000) 10.000 4.888 ( 0.190 0.110 0.000) 0.220 5.295 ( -1.036 -0.598 0.000) 1.196 5.648 ( 12.872 7.432 0.000) 14.863 5.779 ( -2.518 -1.454 0.000) 2.908 5.991 ( -7.695 -4.443 0.000) 8.885 6.023 ( 7.360 4.250 0.000) 8.499 6.272 ( -0.528 -0.305 0.000) 0.610 6.497 ( -3.742 -2.161 0.000) 4.321 6.556 ( 1.262 0.728 0.000) 1.457 6.574 ( 1.106 0.639 0.000) 1.277 6.710 ( 6.941 4.007 0.000) 8.014 6.727 ( 6.620 3.822 0.000) 7.644 7.378 ( 11.319 6.535 0.000) 13.070 7.386 ( 11.358 6.558 0.000) 13.115 8.133 ( 7.730 4.463 0.000) 8.926 8.650 ( -6.076 -3.508 0.000) 7.016 8.978 ( 12.641 7.298 0.000) 14.597 9.227 ( 4.241 2.449 0.000) 4.897 16.995 ( 0.144 0.083 0.000) 0.166 17.018 ( -0.185 -0.107 0.000) 0.213 17.595 ( 5.099 2.944 0.000) 5.888 17.748 ( 6.518 3.763 0.000) 7.526 20.783 ( -1.461 -0.844 0.000) 1.687 20.850 ( -1.248 -0.721 0.000) 1.441 27.515 ( -4.245 -2.451 0.000) 4.901 27.534 ( -3.974 -2.294 0.000) 4.589 37.000 ( -2.939 -1.697 0.000) 3.394 37.028 ( -1.872 -1.081 0.000) 2.161 38.302 ( 7.946 4.587 0.000) 9.175 38.721 ( 2.828 1.632 0.000) 3.265 ======================= Grid point 5 (6/48) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 4.501 2.599 0.000) 5.198 2.097 ( -5.048 -2.915 0.000) 5.829 2.444 ( 4.228 2.441 0.000) 4.883 2.593 ( 6.241 3.603 0.000) 7.207 2.843 ( 2.019 1.165 0.000) 2.331 2.847 ( -0.431 -0.249 0.000) 0.497 2.977 ( 1.424 0.822 0.000) 1.644 3.292 ( -4.568 -2.637 0.000) 5.274 3.500 ( -0.159 -0.092 0.000) 0.184 3.694 ( 1.741 1.005 0.000) 2.010 3.992 ( 6.458 3.729 0.000) 7.457 4.105 ( -2.743 -1.584 0.000) 3.167 4.135 ( 0.457 0.264 0.000) 0.528 4.192 ( -0.812 -0.469 0.000) 0.937 4.198 ( 0.044 0.026 0.000) 0.051 4.455 ( 0.076 0.044 0.000) 0.087 4.536 ( 0.590 0.341 0.000) 0.682 4.715 ( 4.085 2.358 0.000) 4.717 4.875 ( -1.006 -0.581 0.000) 1.161 5.262 ( -1.027 -0.593 0.000) 1.186 5.732 ( -1.244 -0.718 0.000) 1.436 5.865 ( -2.824 -1.631 0.000) 3.261 5.892 ( 6.577 3.797 0.000) 7.594 6.134 ( 2.239 1.292 0.000) 2.585 6.267 ( -0.053 -0.030 0.000) 0.061 6.421 ( -2.275 -1.313 0.000) 2.627 6.571 ( 0.244 0.141 0.000) 0.281 6.598 ( 0.656 0.379 0.000) 0.758 6.818 ( 2.397 1.384 0.000) 2.767 6.828 ( 2.170 1.253 0.000) 2.506 7.562 ( 4.201 2.425 0.000) 4.850 7.573 ( 4.279 2.471 0.000) 4.941 8.317 ( 7.963 4.598 0.000) 9.195 8.499 ( -7.060 -4.076 0.000) 8.152 9.183 ( 4.863 2.808 0.000) 5.615 9.290 ( 1.128 0.651 0.000) 1.302 17.000 ( 0.173 0.100 0.000) 0.200 17.016 ( 0.008 0.005 0.000) 0.010 17.676 ( 1.787 1.032 0.000) 2.063 17.854 ( 2.415 1.394 0.000) 2.789 20.751 ( -0.828 -0.478 0.000) 0.956 20.841 ( -0.016 -0.009 0.000) 0.019 27.444 ( -1.629 -0.940 0.000) 1.881 27.470 ( -1.442 -0.833 0.000) 1.665 36.951 ( -1.173 -0.677 0.000) 1.355 36.997 ( -0.705 -0.407 0.000) 0.814 38.422 ( 2.553 1.474 0.000) 2.948 38.769 ( 1.135 0.655 0.000) 1.311 ======================= Grid point 12 (7/48) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 12.832 22.226 0.000) 25.664 1.213 ( 16.263 28.168 0.000) 32.526 1.897 ( 19.523 33.815 0.000) 39.046 1.936 ( -6.769 -11.724 0.000) 13.538 2.210 ( 12.644 21.900 0.000) 25.288 2.358 ( 10.162 17.602 0.000) 20.325 2.667 ( 1.094 1.894 0.000) 2.187 3.197 ( 6.674 11.559 0.000) 13.347 3.204 ( -4.449 -7.706 0.000) 8.898 3.475 ( -0.595 -1.031 0.000) 1.190 3.993 ( 3.032 5.252 0.000) 6.065 4.084 ( -4.987 -8.637 0.000) 9.973 4.085 ( 1.890 3.274 0.000) 3.780 4.222 ( -2.996 -5.190 0.000) 5.993 4.339 ( -0.875 -1.515 0.000) 1.749 4.462 ( -0.023 -0.039 0.000) 0.045 4.481 ( -0.168 -0.291 0.000) 0.336 4.489 ( -0.549 -0.951 0.000) 1.099 4.712 ( 4.040 6.998 0.000) 8.081 4.853 ( 5.627 9.747 0.000) 11.255 5.358 ( 0.976 1.690 0.000) 1.951 5.533 ( 3.062 5.303 0.000) 6.124 5.870 ( -0.248 -0.430 0.000) 0.496 6.108 ( 9.120 15.796 0.000) 18.239 6.122 ( 9.724 16.842 0.000) 19.447 6.350 ( -2.245 -3.889 0.000) 4.490 6.410 ( -2.230 -3.862 0.000) 4.460 6.475 ( 0.370 0.641 0.000) 0.740 6.518 ( 1.079 1.870 0.000) 2.159 6.590 ( -0.387 -0.671 0.000) 0.774 6.748 ( 5.237 9.070 0.000) 10.473 6.755 ( 5.029 8.711 0.000) 10.058 7.776 ( 3.256 5.639 0.000) 6.512 8.027 ( 10.930 18.931 0.000) 21.860 8.950 ( 1.791 3.102 0.000) 3.581 9.032 ( -5.141 -8.905 0.000) 10.282 17.034 ( -0.203 -0.352 0.000) 0.407 17.074 ( 0.060 0.105 0.000) 0.121 17.219 ( 3.395 5.880 0.000) 6.789 17.306 ( 3.731 6.462 0.000) 7.461 20.785 ( 0.247 0.427 0.000) 0.493 21.102 ( -3.776 -6.540 0.000) 7.552 27.783 ( -2.790 -4.833 0.000) 5.580 27.801 ( -2.672 -4.628 0.000) 5.344 37.145 ( -1.052 -1.823 0.000) 2.104 37.171 ( -1.058 -1.832 0.000) 2.116 37.611 ( 9.137 15.826 0.000) 18.275 38.537 ( 1.440 2.494 0.000) 2.880 ======================= Grid point 13 (8/48) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 10.690 15.172 0.000) 18.560 1.749 ( 15.373 22.153 0.000) 26.965 1.780 ( 0.269 -3.471 0.000) 3.481 2.328 ( 13.048 6.473 0.000) 14.566 2.665 ( 7.489 15.902 0.000) 17.577 2.691 ( 1.473 -3.413 0.000) 3.718 2.877 ( 23.822 26.656 0.000) 35.750 3.027 ( -11.242 4.076 0.000) 11.959 3.387 ( 7.602 -4.973 0.000) 9.084 3.461 ( 1.068 0.926 0.000) 1.414 3.913 ( -5.567 -5.561 0.000) 7.869 4.061 ( -0.091 4.758 0.000) 4.759 4.096 ( -1.508 -9.537 0.000) 9.656 4.248 ( 8.493 8.187 0.000) 11.796 4.332 ( -2.266 2.821 0.000) 3.618 4.441 ( -4.966 5.702 0.000) 7.561 4.463 ( -0.168 0.690 0.000) 0.710 4.519 ( 1.601 1.790 0.000) 2.401 4.827 ( 3.003 3.082 0.000) 4.303 5.093 ( 10.006 10.033 0.000) 14.170 5.372 ( 1.668 -2.745 0.000) 3.212 5.685 ( 8.256 4.761 0.000) 9.530 5.853 ( -1.127 -0.737 0.000) 1.347 6.259 ( -5.087 -4.179 0.000) 6.583 6.298 ( -2.593 -6.385 0.000) 6.892 6.450 ( 9.768 15.684 0.000) 18.477 6.469 ( 7.625 17.304 0.000) 18.910 6.501 ( 1.324 1.782 0.000) 2.220 6.559 ( 0.839 2.673 0.000) 2.802 6.575 ( 1.394 -1.730 0.000) 2.221 6.972 ( 8.948 11.297 0.000) 14.412 6.976 ( 9.243 10.295 0.000) 13.836 7.903 ( 4.958 5.082 0.000) 7.100 8.434 ( 14.853 14.894 0.000) 21.034 8.851 ( -5.778 -6.966 0.000) 9.050 9.028 ( 4.506 1.324 0.000) 4.696 17.029 ( -0.973 1.562 0.000) 1.840 17.068 ( -1.935 2.346 0.000) 3.041 17.362 ( 6.583 4.378 0.000) 7.906 17.466 ( 7.475 5.109 0.000) 9.054 20.794 ( 0.295 0.402 0.000) 0.498 20.968 ( -4.402 -5.142 0.000) 6.768 27.672 ( -4.089 -4.726 0.000) 6.250 27.690 ( -4.208 -5.018 0.000) 6.549 37.102 ( -1.962 -1.449 0.000) 2.440 37.124 ( -2.613 -1.193 0.000) 2.872 37.941 ( 11.067 12.727 0.000) 16.866 38.595 ( 3.004 1.063 0.000) 3.186 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 0.545 7.773 0.000) 7.792 1.939 ( 14.188 2.086 0.000) 14.341 2.162 ( 10.158 15.115 0.000) 18.211 2.569 ( 11.524 -0.219 0.000) 11.526 2.608 ( -6.144 -3.560 0.000) 7.101 2.870 ( 2.329 8.135 0.000) 8.462 2.956 ( -3.491 7.636 0.000) 8.396 3.379 ( 2.570 -9.424 0.000) 9.768 3.433 ( 14.468 13.359 0.000) 19.692 3.507 ( 0.375 1.089 0.000) 1.152 3.821 ( -1.340 1.241 0.000) 1.826 4.005 ( 2.461 -9.254 0.000) 9.576 4.099 ( 0.571 1.807 0.000) 1.895 4.305 ( -4.029 3.519 0.000) 5.350 4.436 ( -6.156 12.338 0.000) 13.789 4.470 ( -0.250 2.044 0.000) 2.059 4.490 ( 7.942 9.108 0.000) 12.085 4.577 ( -0.776 7.987 0.000) 8.025 4.877 ( 1.065 0.307 0.000) 1.108 5.274 ( 1.055 -1.077 0.000) 1.508 5.473 ( 13.212 3.908 0.000) 13.778 5.815 ( -2.454 -0.598 0.000) 2.526 5.884 ( 9.982 1.613 0.000) 10.111 6.078 ( -7.695 -5.917 0.000) 9.707 6.234 ( 0.481 -4.863 0.000) 4.887 6.498 ( -1.477 -4.140 0.000) 4.396 6.550 ( 1.602 2.406 0.000) 2.891 6.596 ( -0.228 3.425 0.000) 3.432 6.743 ( 4.069 15.416 0.000) 15.944 6.766 ( 2.522 17.235 0.000) 17.419 7.265 ( 11.383 9.783 0.000) 15.010 7.268 ( 11.360 10.512 0.000) 15.478 8.048 ( 6.489 4.166 0.000) 7.711 8.699 ( -4.890 -5.499 0.000) 7.359 8.798 ( 14.025 6.601 0.000) 15.500 9.121 ( 6.312 -2.416 0.000) 6.758 17.033 ( -1.432 3.490 0.000) 3.773 17.061 ( -2.385 3.784 0.000) 4.473 17.514 ( 6.617 2.130 0.000) 6.952 17.646 ( 8.111 2.745 0.000) 8.562 20.797 ( -0.568 -0.009 0.000) 0.568 20.864 ( -2.372 -2.828 0.000) 3.691 27.556 ( -4.086 -3.987 0.000) 5.709 27.569 ( -3.843 -4.287 0.000) 5.758 37.051 ( -2.693 -0.509 0.000) 2.740 37.063 ( -3.307 -0.128 0.000) 3.310 38.220 ( 8.465 8.245 0.000) 11.817 38.657 ( 3.997 -0.980 0.000) 4.115 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 2.364 5.565 0.000) 6.046 2.119 ( 3.538 -1.853 0.000) 3.993 2.394 ( 4.762 5.624 0.000) 7.369 2.520 ( -0.112 1.376 0.000) 1.380 2.731 ( 8.370 -1.499 0.000) 8.503 2.918 ( -2.889 3.774 0.000) 4.753 3.016 ( 1.185 6.976 0.000) 7.076 3.297 ( -2.033 -7.953 0.000) 8.209 3.501 ( -0.723 -0.261 0.000) 0.768 3.637 ( 4.822 0.010 0.000) 4.822 3.859 ( 4.776 -5.627 0.000) 7.380 4.022 ( 2.970 2.369 0.000) 3.799 4.115 ( 1.001 -1.121 0.000) 1.503 4.278 ( -4.406 6.018 0.000) 7.458 4.466 ( -7.927 17.385 0.000) 19.106 4.482 ( -1.053 2.898 0.000) 3.083 4.639 ( -3.827 11.663 0.000) 12.275 4.688 ( 4.809 7.115 0.000) 8.588 4.877 ( -0.409 -1.212 0.000) 1.279 5.237 ( 0.258 -4.930 0.000) 4.937 5.754 ( 12.363 2.812 0.000) 12.679 5.763 ( -2.718 -0.014 0.000) 2.718 5.920 ( -5.077 -2.379 0.000) 5.607 6.033 ( 7.325 -2.640 0.000) 7.786 6.206 ( 2.215 -5.591 0.000) 6.013 6.423 ( -1.676 -4.357 0.000) 4.668 6.597 ( 0.652 2.637 0.000) 2.717 6.618 ( -1.317 3.672 0.000) 3.901 6.907 ( -1.788 13.781 0.000) 13.896 6.929 ( -2.918 16.091 0.000) 16.353 7.517 ( 6.715 7.225 0.000) 9.864 7.527 ( 6.861 7.506 0.000) 10.169 8.212 ( 8.084 3.278 0.000) 8.723 8.557 ( -5.338 -5.611 0.000) 7.745 9.039 ( 10.878 -1.901 0.000) 11.043 9.185 ( 6.244 -6.959 0.000) 9.349 17.047 ( -1.936 4.734 0.000) 5.115 17.060 ( -2.527 4.451 0.000) 5.118 17.621 ( 4.560 -0.423 0.000) 4.579 17.784 ( 5.898 -0.256 0.000) 5.904 20.768 ( -1.621 -0.524 0.000) 1.703 20.836 ( 0.231 -0.760 0.000) 0.794 27.462 ( -2.474 -2.658 0.000) 3.632 27.482 ( -1.992 -2.725 0.000) 3.375 37.001 ( -3.381 1.715 0.000) 3.791 37.019 ( -1.834 0.152 0.000) 1.840 38.391 ( 4.086 4.117 0.000) 5.801 38.709 ( 3.952 -2.828 0.000) 4.860 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -0.166 0.288 0.000) 0.333 2.105 ( -2.379 4.120 0.000) 4.758 2.459 ( 0.352 -0.609 0.000) 0.704 2.556 ( 3.016 -5.224 0.000) 6.032 2.814 ( 2.223 -3.850 0.000) 4.445 2.891 ( -2.441 4.228 0.000) 4.882 3.102 ( -5.409 9.369 0.000) 10.818 3.193 ( 3.937 -6.819 0.000) 7.874 3.492 ( 0.272 -0.471 0.000) 0.544 3.676 ( 1.367 -2.368 0.000) 2.734 3.865 ( 6.374 -11.041 0.000) 12.749 4.071 ( -1.820 3.152 0.000) 3.639 4.117 ( 1.231 -2.133 0.000) 2.463 4.271 ( -4.386 7.597 0.000) 8.773 4.488 ( -1.770 3.065 0.000) 3.539 4.488 ( -10.611 18.379 0.000) 21.222 4.666 ( -6.735 11.665 0.000) 13.470 4.779 ( -2.003 3.469 0.000) 4.006 4.854 ( 0.755 -1.308 0.000) 1.511 5.212 ( 2.453 -4.249 0.000) 4.907 5.737 ( -0.732 1.269 0.000) 1.465 5.864 ( -0.772 1.337 0.000) 1.544 5.889 ( 2.332 -4.038 0.000) 4.663 6.081 ( 3.362 -5.823 0.000) 6.724 6.197 ( 3.343 -5.790 0.000) 6.685 6.379 ( 1.321 -2.288 0.000) 2.642 6.619 ( -0.903 1.565 0.000) 1.807 6.623 ( -2.286 3.960 0.000) 4.573 6.960 ( -6.642 11.504 0.000) 13.284 6.985 ( -7.890 13.666 0.000) 15.780 7.615 ( -1.624 2.813 0.000) 3.248 7.627 ( -1.724 2.986 0.000) 3.448 8.365 ( 1.504 -2.605 0.000) 3.008 8.418 ( 0.537 -0.931 0.000) 1.075 9.129 ( 4.690 -8.123 0.000) 9.380 9.199 ( 5.438 -9.420 0.000) 10.877 17.056 ( -3.037 5.259 0.000) 6.073 17.059 ( -2.395 4.148 0.000) 4.789 17.659 ( 1.529 -2.648 0.000) 3.058 17.835 ( 1.845 -3.196 0.000) 3.691 20.751 ( -0.222 0.385 0.000) 0.445 20.835 ( 0.344 -0.596 0.000) 0.688 27.426 ( 0.469 -0.812 0.000) 0.938 27.450 ( 0.605 -1.048 0.000) 1.210 36.979 ( -1.913 3.314 0.000) 3.826 37.003 ( -0.516 0.894 0.000) 1.032 38.446 ( -0.519 0.899 0.000) 1.038 38.730 ( 2.458 -4.258 0.000) 4.916 ======================= Grid point 25 (12/48) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 5.533 9.583 0.000) 11.066 1.767 ( 2.293 3.971 0.000) 4.586 2.172 ( 10.753 18.624 0.000) 21.506 2.439 ( 2.634 4.562 0.000) 5.268 2.636 ( -0.871 -1.509 0.000) 1.742 2.893 ( 4.628 8.017 0.000) 9.257 3.116 ( 1.757 3.044 0.000) 3.514 3.222 ( -4.500 -7.794 0.000) 8.999 3.372 ( 10.447 18.095 0.000) 20.894 3.510 ( 1.170 2.027 0.000) 2.341 3.872 ( 1.525 2.641 0.000) 3.049 3.908 ( -4.749 -8.225 0.000) 9.497 4.108 ( 0.138 0.239 0.000) 0.275 4.368 ( 0.724 1.254 0.000) 1.448 4.464 ( 6.935 12.012 0.000) 13.870 4.487 ( 1.009 1.747 0.000) 2.017 4.576 ( 3.832 6.638 0.000) 7.665 4.630 ( 5.383 9.323 0.000) 10.766 4.867 ( 0.549 0.951 0.000) 1.098 5.292 ( -2.553 -4.421 0.000) 5.105 5.320 ( 6.858 11.879 0.000) 13.717 5.790 ( 3.181 5.510 0.000) 6.362 5.836 ( -0.533 -0.922 0.000) 1.065 6.119 ( -5.083 -8.804 0.000) 10.167 6.199 ( -2.151 -3.725 0.000) 4.302 6.489 ( -2.214 -3.836 0.000) 4.429 6.548 ( 1.644 2.848 0.000) 3.288 6.618 ( 1.679 2.909 0.000) 3.358 6.809 ( 10.126 17.539 0.000) 20.253 6.850 ( 10.113 17.516 0.000) 20.226 7.202 ( 7.130 12.349 0.000) 14.259 7.220 ( 7.563 13.100 0.000) 15.127 8.009 ( 3.187 5.520 0.000) 6.374 8.697 ( 6.117 10.595 0.000) 12.234 8.713 ( -3.894 -6.744 0.000) 7.788 9.037 ( -0.304 -0.527 0.000) 0.608 17.072 ( 1.489 2.579 0.000) 2.978 17.123 ( 1.556 2.695 0.000) 3.112 17.451 ( 2.567 4.446 0.000) 5.134 17.575 ( 3.201 5.543 0.000) 6.401 20.802 ( 0.180 0.312 0.000) 0.360 20.872 ( -2.398 -4.154 0.000) 4.796 27.572 ( -2.898 -5.020 0.000) 5.797 27.580 ( -3.216 -5.570 0.000) 6.432 37.072 ( -0.880 -1.524 0.000) 1.759 37.102 ( -0.642 -1.112 0.000) 1.284 38.186 ( 6.445 11.163 0.000) 12.890 38.608 ( 0.195 0.338 0.000) 0.391 ======================= Grid point 26 (13/48) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -2.380 4.959 0.000) 5.500 1.964 ( 11.453 3.710 0.000) 12.039 2.421 ( 0.329 9.064 0.000) 9.070 2.557 ( 9.870 0.079 0.000) 9.870 2.610 ( -4.093 2.275 0.000) 4.683 2.991 ( -0.185 4.144 0.000) 4.148 3.043 ( -2.943 -4.357 0.000) 5.257 3.225 ( 3.991 0.226 0.000) 3.997 3.523 ( -1.049 0.342 0.000) 1.103 3.559 ( 3.644 1.064 0.000) 3.796 3.768 ( -1.745 -7.274 0.000) 7.480 4.023 ( 4.716 9.296 0.000) 10.424 4.090 ( -0.465 -2.410 0.000) 2.454 4.401 ( -1.039 6.243 0.000) 6.329 4.528 ( 0.299 3.715 0.000) 3.727 4.682 ( 5.257 8.860 0.000) 10.302 4.726 ( -0.287 16.079 0.000) 16.081 4.818 ( 1.196 14.624 0.000) 14.673 4.870 ( -0.113 -0.832 0.000) 0.840 5.189 ( -2.329 -6.388 0.000) 6.800 5.567 ( 10.948 4.456 0.000) 11.820 5.813 ( -2.029 0.521 0.000) 2.094 5.888 ( 5.145 -1.170 0.000) 5.276 5.963 ( -3.738 -5.119 0.000) 6.339 6.129 ( -0.699 -5.240 0.000) 5.286 6.407 ( -2.054 -4.632 0.000) 5.067 6.608 ( 1.441 3.223 0.000) 3.531 6.668 ( 0.310 3.447 0.000) 3.461 7.102 ( 1.497 19.099 0.000) 19.158 7.141 ( 1.951 18.736 0.000) 18.837 7.464 ( 9.263 10.471 0.000) 13.980 7.489 ( 8.377 11.674 0.000) 14.368 8.127 ( 5.110 3.774 0.000) 6.352 8.578 ( -4.216 -6.461 0.000) 7.715 8.846 ( 6.308 -2.116 0.000) 6.654 9.005 ( 2.279 -9.064 0.000) 9.346 17.125 ( -0.194 5.459 0.000) 5.463 17.169 ( -1.645 6.471 0.000) 6.677 17.532 ( 4.061 -0.278 0.000) 4.071 17.677 ( 4.825 0.305 0.000) 4.835 20.794 ( -1.759 -0.405 0.000) 1.805 20.819 ( 0.328 -1.568 0.000) 1.602 27.476 ( -2.815 -3.774 0.000) 4.708 27.484 ( -2.117 -3.968 0.000) 4.498 37.043 ( -1.238 -0.365 0.000) 1.291 37.079 ( -2.106 1.503 0.000) 2.587 38.371 ( 4.287 6.618 0.000) 7.885 38.613 ( 2.154 -3.056 0.000) 3.739 ======================= Grid point 27 (14/48) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -0.196 -0.371 0.000) 0.420 2.178 ( 4.447 8.713 0.000) 9.782 2.458 ( -0.454 1.707 0.000) 1.766 2.519 ( -5.473 -1.156 0.000) 5.594 2.696 ( 6.229 -3.063 0.000) 6.941 2.994 ( -3.202 4.344 0.000) 5.397 3.004 ( 6.009 -10.690 0.000) 12.263 3.289 ( -2.581 8.900 0.000) 9.266 3.494 ( -1.432 -0.386 0.000) 1.484 3.612 ( 3.415 -1.930 0.000) 3.923 3.693 ( 1.704 -7.886 0.000) 8.068 4.059 ( 1.211 -4.243 0.000) 4.412 4.144 ( -0.290 6.567 0.000) 6.574 4.447 ( -3.973 10.326 0.000) 11.064 4.562 ( -1.575 4.765 0.000) 5.018 4.803 ( 2.462 1.332 0.000) 2.800 4.845 ( -7.285 18.957 0.000) 20.309 4.860 ( -1.285 2.005 0.000) 2.381 4.937 ( -5.889 16.528 0.000) 17.546 5.106 ( 1.877 -7.978 0.000) 8.196 5.752 ( 8.204 -2.910 0.000) 8.705 5.782 ( -2.455 1.933 0.000) 3.125 5.898 ( -1.372 0.005 0.000) 1.372 5.935 ( 5.011 -7.037 0.000) 8.639 6.079 ( 2.048 -6.575 0.000) 6.886 6.340 ( -0.361 -3.572 0.000) 3.590 6.652 ( -0.142 2.709 0.000) 2.713 6.695 ( -1.204 3.447 0.000) 3.651 7.243 ( -6.391 17.954 0.000) 19.057 7.286 ( -5.972 17.356 0.000) 18.354 7.676 ( 1.706 9.464 0.000) 9.617 7.696 ( 1.182 10.325 0.000) 10.393 8.261 ( 6.746 1.607 0.000) 6.935 8.437 ( -4.440 -5.903 0.000) 7.387 8.894 ( 8.387 -12.285 0.000) 14.875 8.949 ( 6.619 -16.241 0.000) 17.538 17.165 ( -2.640 6.932 0.000) 7.417 17.193 ( -4.049 8.212 0.000) 9.156 17.578 ( 3.541 -3.766 0.000) 5.170 17.738 ( 4.275 -4.143 0.000) 5.953 20.765 ( -1.021 0.233 0.000) 1.047 20.818 ( 0.630 -0.953 0.000) 1.142 27.414 ( -0.760 -1.966 0.000) 2.108 27.430 ( -0.306 -2.293 0.000) 2.313 37.025 ( -0.886 0.582 0.000) 1.060 37.063 ( -2.710 3.717 0.000) 4.600 38.461 ( 0.760 2.839 0.000) 2.939 38.623 ( 3.474 -5.124 0.000) 6.191 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -1.416 -2.452 0.000) 2.831 2.161 ( 7.926 13.728 0.000) 15.852 2.495 ( 0.415 0.719 0.000) 0.831 2.596 ( 1.064 1.843 0.000) 2.129 2.637 ( -0.746 -1.292 0.000) 1.492 2.838 ( -6.216 -10.767 0.000) 12.433 3.051 ( 1.193 2.066 0.000) 2.385 3.351 ( 4.520 7.828 0.000) 9.039 3.518 ( -0.469 -0.812 0.000) 0.937 3.559 ( -0.025 -0.043 0.000) 0.050 3.645 ( -2.701 -4.678 0.000) 5.402 4.019 ( -2.322 -4.023 0.000) 4.645 4.184 ( 3.396 5.882 0.000) 6.792 4.550 ( 4.667 8.084 0.000) 9.335 4.608 ( 2.235 3.871 0.000) 4.470 4.780 ( -0.102 -0.177 0.000) 0.205 4.884 ( 1.859 3.220 0.000) 3.718 5.021 ( 3.355 5.811 0.000) 6.710 5.047 ( -0.727 -1.259 0.000) 1.454 5.098 ( 6.774 11.733 0.000) 13.548 5.635 ( 1.397 2.420 0.000) 2.794 5.834 ( -2.343 -4.058 0.000) 4.686 5.835 ( 0.725 1.257 0.000) 1.451 5.891 ( -0.913 -1.582 0.000) 1.827 6.028 ( -2.794 -4.839 0.000) 5.588 6.325 ( -1.884 -3.263 0.000) 3.767 6.668 ( 1.403 2.430 0.000) 2.806 6.724 ( 1.140 1.975 0.000) 2.280 7.414 ( 5.703 9.879 0.000) 11.407 7.435 ( 5.211 9.026 0.000) 10.422 7.725 ( 9.294 16.097 0.000) 18.587 7.763 ( 9.002 15.592 0.000) 18.005 8.205 ( 2.444 4.234 0.000) 4.889 8.446 ( -3.784 -6.555 0.000) 7.569 8.724 ( -5.237 -9.071 0.000) 10.475 8.770 ( -7.828 -13.559 0.000) 15.657 17.239 ( 3.171 5.493 0.000) 6.342 17.296 ( 3.225 5.585 0.000) 6.449 17.507 ( -1.146 -1.985 0.000) 2.292 17.660 ( -0.969 -1.678 0.000) 1.938 20.782 ( -0.324 -0.561 0.000) 0.647 20.802 ( -0.213 -0.369 0.000) 0.426 27.413 ( -1.352 -2.342 0.000) 2.705 27.419 ( -1.343 -2.326 0.000) 2.686 37.037 ( -0.132 -0.228 0.000) 0.263 37.112 ( 0.827 1.432 0.000) 1.653 38.475 ( 2.000 3.465 0.000) 4.001 38.553 ( -1.392 -2.411 0.000) 2.784 ======================= Grid point 38 (16/48) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 0.700 -1.213 0.000) 1.400 2.404 ( -5.799 10.044 0.000) 11.598 2.503 ( -1.837 3.182 0.000) 3.674 2.511 ( -1.743 3.019 0.000) 3.486 2.607 ( 2.831 -4.903 0.000) 5.662 2.742 ( 8.138 -14.095 0.000) 16.276 3.072 ( -1.468 2.543 0.000) 2.937 3.462 ( -3.189 5.523 0.000) 6.378 3.489 ( -0.240 0.416 0.000) 0.480 3.576 ( 1.517 -2.627 0.000) 3.033 3.580 ( 0.935 -1.619 0.000) 1.870 3.969 ( 2.099 -3.635 0.000) 4.197 4.245 ( -1.687 2.923 0.000) 3.375 4.658 ( -2.482 4.299 0.000) 4.965 4.664 ( -5.912 10.240 0.000) 11.824 4.758 ( 1.908 -3.304 0.000) 3.815 4.925 ( 5.293 -9.167 0.000) 10.585 4.927 ( -1.271 2.202 0.000) 2.542 5.171 ( -6.747 11.686 0.000) 13.493 5.225 ( -5.368 9.297 0.000) 10.736 5.669 ( 1.879 -3.255 0.000) 3.758 5.768 ( 4.758 -8.241 0.000) 9.516 5.842 ( -2.261 3.916 0.000) 4.521 5.903 ( 0.147 -0.255 0.000) 0.294 5.958 ( 2.824 -4.890 0.000) 5.647 6.290 ( 0.758 -1.313 0.000) 1.516 6.694 ( -0.714 1.236 0.000) 1.428 6.744 ( -0.741 1.283 0.000) 1.481 7.505 ( -3.638 6.301 0.000) 7.276 7.518 ( -2.863 4.959 0.000) 5.726 7.952 ( -9.692 16.787 0.000) 19.384 7.979 ( -8.988 15.568 0.000) 17.977 8.281 ( -0.267 0.463 0.000) 0.534 8.345 ( 1.557 -2.696 0.000) 3.113 8.575 ( 10.527 -18.233 0.000) 21.053 8.589 ( 8.919 -15.449 0.000) 17.839 17.310 ( -3.937 6.819 0.000) 7.874 17.356 ( -3.933 6.813 0.000) 7.867 17.478 ( 3.317 -5.745 0.000) 6.633 17.635 ( 2.913 -5.045 0.000) 5.826 20.776 ( -0.451 0.781 0.000) 0.901 20.798 ( 0.575 -0.996 0.000) 1.150 27.389 ( 0.311 -0.538 0.000) 0.621 27.395 ( 0.624 -1.080 0.000) 1.248 37.034 ( -0.163 0.283 0.000) 0.327 37.127 ( -1.188 2.057 0.000) 2.376 38.502 ( -0.737 1.277 0.000) 1.475 38.535 ( 1.702 -2.948 0.000) 3.404 ======================= Grid point 133 (17/48) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.000 -0.000 28.232) 28.232 0.570 ( 0.000 -0.000 28.232) 28.232 0.868 ( 0.000 0.000 42.424) 42.424 1.589 ( 0.000 0.000 -20.805) 20.805 1.589 ( 0.000 0.000 -20.805) 20.805 2.269 ( -0.000 0.000 -23.557) 23.557 2.803 ( 0.000 -0.000 15.614) 15.614 2.803 ( 0.000 0.000 15.614) 15.614 3.374 ( 0.000 -0.000 -9.729) 9.729 3.374 ( -0.000 -0.000 -9.729) 9.729 3.849 ( -0.000 0.000 4.779) 4.779 4.085 ( 0.000 0.000 -4.564) 4.564 4.333 ( -0.000 -0.000 3.680) 3.680 4.333 ( 0.000 -0.000 3.680) 3.680 4.462 ( -0.000 -0.000 -0.881) 0.881 4.462 ( 0.000 0.000 -0.881) 0.881 4.495 ( 0.000 0.000 -0.691) 0.691 4.495 ( 0.000 -0.000 -0.691) 0.691 4.513 ( -0.000 -0.000 -0.585) 0.585 4.513 ( 0.000 0.000 -0.585) 0.585 4.744 ( -0.000 -0.000 12.695) 12.695 5.274 ( -0.000 0.000 -9.268) 9.268 5.742 ( 0.000 -0.000 0.028) 0.028 5.744 ( -0.000 -0.000 -0.028) 0.028 6.456 ( 0.000 0.000 0.142) 0.142 6.456 ( 0.000 0.000 0.142) 0.142 6.471 ( 0.000 0.000 -0.444) 0.444 6.471 ( 0.000 0.000 -0.444) 0.444 6.562 ( 0.000 0.000 0.379) 0.379 6.562 ( -0.000 -0.000 0.379) 0.379 6.574 ( -0.000 -0.000 -0.113) 0.113 6.574 ( 0.000 0.000 -0.113) 0.113 7.304 ( 0.000 0.000 4.855) 4.855 7.534 ( 0.000 -0.000 -4.336) 4.336 9.276 ( -0.000 -0.000 1.671) 1.671 9.352 ( 0.000 0.000 -1.362) 1.362 17.057 ( 0.000 0.000 0.410) 0.410 17.057 ( 0.000 0.000 0.410) 0.410 17.078 ( -0.000 0.000 -0.409) 0.409 17.078 ( 0.000 0.000 -0.409) 0.409 21.232 ( 0.000 -0.000 0.568) 0.568 21.260 ( 0.000 0.000 -0.570) 0.570 27.895 ( 0.000 0.000 0.084) 0.084 27.900 ( -0.000 -0.000 -0.084) 0.084 37.191 ( -0.000 0.000 0.363) 0.363 37.191 ( -0.000 0.000 0.363) 0.363 37.210 ( 0.000 0.000 -0.364) 0.364 37.210 ( -0.000 0.000 -0.364) 0.364 ======================= Grid point 134 (18/48) ======================= q-point: ( 0.09 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 15.661 9.042 20.339) 27.216 0.906 ( 22.926 13.236 17.164) 31.550 1.424 ( 38.383 22.161 22.597) 49.749 1.714 ( 5.499 3.175 -21.793) 22.700 1.721 ( 10.575 6.105 -18.864) 22.471 2.293 ( 6.181 3.569 -5.037) 8.736 2.827 ( 2.063 1.191 15.178) 15.364 2.926 ( 8.521 4.920 2.248) 10.093 3.282 ( -6.480 -3.741 -6.791) 10.104 3.381 ( 0.629 0.363 -9.490) 9.518 3.899 ( 3.592 2.074 1.462) 4.398 4.044 ( -1.915 -1.105 -3.465) 4.110 4.269 ( -5.170 -2.985 4.143) 7.266 4.311 ( -1.784 -1.030 3.646) 4.188 4.406 ( -5.024 -2.900 -1.296) 5.944 4.445 ( -1.741 -1.005 -1.900) 2.766 4.479 ( -0.777 -0.448 0.607) 1.083 4.514 ( -0.180 -0.104 -0.815) 0.841 4.590 ( 8.040 4.642 1.046) 9.342 4.823 ( 6.416 3.704 9.769) 12.260 4.857 ( 17.025 9.830 -19.084) 27.399 5.281 ( 1.212 0.700 -8.108) 8.228 5.875 ( 10.809 6.241 0.027) 12.482 5.876 ( 10.869 6.275 -0.025) 12.551 6.349 ( -7.700 -4.446 14.836) 17.296 6.421 ( -3.467 -2.002 1.611) 4.316 6.456 ( -1.682 -0.971 -0.340) 1.972 6.459 ( 0.482 0.278 0.466) 0.726 6.487 ( 1.153 0.666 -0.658) 1.485 6.591 ( 0.865 0.499 -1.112) 1.494 6.617 ( 4.846 2.798 0.423) 5.612 6.634 ( 5.110 2.950 -0.265) 5.906 7.617 ( 14.732 8.506 -2.104) 17.141 7.710 ( 14.113 8.148 -3.088) 16.586 9.098 ( -10.317 -5.957 9.079) 14.978 9.181 ( -7.362 -4.251 0.798) 8.539 17.046 ( -0.907 -0.524 0.434) 1.134 17.068 ( -0.826 -0.477 -0.434) 1.048 17.135 ( 4.731 2.731 -0.023) 5.463 17.165 ( 6.882 3.973 -2.536) 8.342 20.986 ( -9.638 -5.564 11.479) 15.988 21.189 ( -5.574 -3.218 -1.561) 6.623 27.854 ( -3.395 -1.960 0.027) 3.920 27.859 ( -3.094 -1.787 -0.360) 3.591 37.175 ( -1.349 -0.779 0.388) 1.605 37.195 ( -1.315 -0.759 -0.389) 1.567 37.395 ( 14.392 8.309 3.180) 16.920 37.907 ( 29.813 17.213 -31.696) 46.794 ======================= Grid point 135 (19/48) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 16.788 9.693 10.576) 22.083 1.458 ( 23.281 13.442 9.671) 28.570 1.731 ( -1.043 -0.602 -12.040) 12.100 2.025 ( 14.574 8.414 -15.294) 22.740 2.294 ( 31.745 18.328 10.207) 38.050 2.596 ( 17.905 10.337 4.664) 21.194 2.896 ( 3.780 2.182 14.076) 14.737 3.001 ( -6.231 -3.597 -1.743) 7.403 3.252 ( 8.073 4.661 -8.622) 12.698 3.402 ( 1.118 0.646 -8.646) 8.742 3.943 ( -0.795 -0.459 -0.976) 1.341 4.033 ( -0.836 -0.483 -3.175) 3.319 4.168 ( -0.182 -0.105 4.306) 4.312 4.262 ( -2.135 -1.233 3.225) 4.060 4.300 ( -3.555 -2.053 -0.967) 4.218 4.382 ( -3.452 -1.993 -1.809) 4.378 4.467 ( -0.365 -0.211 0.789) 0.895 4.506 ( -0.439 -0.254 -0.799) 0.946 4.777 ( 7.248 4.184 2.629) 8.772 5.011 ( 9.889 5.710 7.733) 13.791 5.181 ( 11.718 6.766 -20.903) 24.901 5.332 ( 2.948 1.702 -5.472) 6.444 6.188 ( 14.812 8.552 0.112) 17.104 6.194 ( 15.133 8.737 -0.108) 17.474 6.225 ( -4.350 -2.511 16.133) 16.896 6.330 ( -4.341 -2.506 0.571) 5.045 6.393 ( -3.522 -2.033 0.714) 4.129 6.481 ( 1.401 0.809 0.666) 1.750 6.517 ( 1.319 0.762 -0.745) 1.696 6.591 ( -0.993 -0.573 -2.603) 2.844 6.790 ( 10.147 5.858 0.388) 11.723 6.808 ( 9.918 5.726 -0.341) 11.458 7.877 ( 8.657 4.998 5.593) 11.455 8.108 ( 18.482 10.671 -4.141) 21.740 8.986 ( -5.478 -3.163 1.350) 6.468 9.012 ( -1.027 -0.593 1.252) 1.724 17.021 ( -1.063 -0.614 0.455) 1.309 17.044 ( -1.077 -0.622 -0.455) 1.324 17.282 ( 7.573 4.372 0.711) 8.773 17.344 ( 8.534 4.927 -2.105) 10.076 20.860 ( -2.697 -1.557 5.982) 6.745 21.041 ( -6.460 -3.730 -2.123) 7.756 27.752 ( -5.100 -2.944 0.061) 5.889 27.764 ( -4.953 -2.859 -0.528) 5.743 37.132 ( -2.253 -1.301 0.326) 2.622 37.149 ( -2.596 -1.499 -0.326) 3.016 37.777 ( 16.816 9.709 6.834) 20.585 38.340 ( 11.465 6.619 -18.373) 22.646 ======================= Grid point 136 (20/48) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 7.942 4.586 6.994) 11.533 1.808 ( 9.460 5.461 -4.711) 11.896 1.945 ( 18.362 10.601 6.152) 22.077 2.349 ( 12.676 7.319 -12.231) 19.075 2.705 ( 6.872 3.967 1.121) 8.014 2.758 ( -8.120 -4.688 -0.259) 9.380 2.992 ( 4.314 2.490 12.604) 13.552 3.180 ( 23.224 13.409 6.213) 27.527 3.428 ( 1.041 0.601 -7.194) 7.294 3.434 ( 4.566 2.636 -3.973) 6.601 3.861 ( -3.988 -2.302 1.495) 4.841 4.038 ( 2.322 1.341 -2.370) 3.579 4.219 ( -0.288 -0.166 0.377) 0.502 4.222 ( -1.293 -0.747 2.059) 2.544 4.298 ( -3.562 -2.057 -1.128) 4.265 4.299 ( 5.967 3.445 -2.818) 7.444 4.461 ( -0.083 -0.048 0.757) 0.763 4.499 ( 0.010 0.006 -0.736) 0.736 4.911 ( 4.405 2.543 5.683) 7.627 5.251 ( 8.865 5.118 3.283) 10.751 5.378 ( 5.992 3.460 -8.294) 10.801 5.464 ( 9.213 5.319 -12.212) 16.196 6.113 ( -5.519 -3.186 8.800) 10.865 6.197 ( -6.978 -4.029 0.729) 8.091 6.335 ( -1.241 -0.716 4.258) 4.493 6.499 ( 10.800 6.235 0.164) 12.472 6.512 ( 10.770 6.218 -0.316) 12.440 6.522 ( 3.135 1.810 0.561) 3.663 6.546 ( -2.820 -1.628 -3.050) 4.461 6.547 ( 1.478 0.853 -0.446) 1.763 7.076 ( 13.862 8.003 0.193) 16.008 7.085 ( 13.484 7.785 -0.183) 15.571 8.051 ( 6.856 3.958 8.164) 11.371 8.474 ( 10.726 6.193 -10.358) 16.146 8.896 ( 0.873 0.504 6.729) 6.804 9.088 ( 5.086 2.936 -2.184) 6.266 17.002 ( -0.500 -0.289 0.412) 0.709 17.023 ( -0.672 -0.388 -0.411) 0.878 17.463 ( 7.630 4.405 1.416) 8.924 17.547 ( 8.619 4.976 -1.949) 10.142 20.822 ( -1.052 -0.607 2.325) 2.623 20.911 ( -4.540 -2.621 -1.300) 5.401 27.629 ( -5.305 -3.063 0.119) 6.127 27.641 ( -5.380 -3.106 -0.383) 6.224 37.074 ( -2.839 -1.639 0.134) 3.281 37.081 ( -2.968 -1.713 -0.135) 3.429 38.124 ( 12.767 7.371 6.741) 16.210 38.537 ( 6.413 3.702 -9.914) 12.374 ======================= Grid point 137 (21/48) ======================= q-point: ( 0.36 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 5.445 3.143 8.774) 10.794 2.053 ( 7.664 4.425 -6.930) 11.240 2.293 ( 11.598 6.696 4.142) 14.018 2.571 ( -4.066 -2.348 5.286) 7.070 2.589 ( 7.866 4.541 -9.774) 13.343 2.803 ( 0.951 0.549 -3.702) 3.861 3.081 ( 3.059 1.766 10.970) 11.524 3.423 ( -3.162 -1.826 0.977) 3.780 3.445 ( 0.410 0.237 -5.732) 5.752 3.553 ( 6.250 3.608 -2.797) 7.740 3.879 ( 6.481 3.742 5.743) 9.433 4.098 ( 1.975 1.140 -1.263) 2.607 4.202 ( -0.473 -0.273 0.666) 0.861 4.205 ( -0.356 -0.205 3.793) 3.815 4.228 ( -2.343 -1.353 -0.390) 2.733 4.464 ( 0.237 0.137 0.986) 1.024 4.468 ( 7.115 4.108 -8.386) 11.739 4.509 ( 0.744 0.429 -0.802) 1.175 4.988 ( 2.351 1.357 9.869) 10.236 5.334 ( 0.651 0.376 2.307) 2.426 5.608 ( 11.390 6.576 -4.010) 13.750 5.655 ( 6.333 3.657 -10.525) 12.816 5.964 ( -6.906 -3.987 2.208) 8.275 6.073 ( -2.726 -1.574 0.189) 3.153 6.315 ( -0.815 -0.470 3.812) 3.926 6.469 ( -3.614 -2.086 -2.731) 4.987 6.558 ( 1.252 0.723 0.212) 1.461 6.571 ( 1.142 0.659 -0.291) 1.351 6.712 ( 6.881 3.973 0.266) 7.950 6.725 ( 6.655 3.842 -0.222) 7.688 7.379 ( 11.325 6.538 0.118) 13.077 7.385 ( 11.353 6.555 -0.108) 13.110 8.205 ( 6.544 3.778 6.797) 10.163 8.556 ( -1.491 -0.861 -8.037) 8.219 9.041 ( 8.788 5.074 5.031) 11.326 9.206 ( 4.487 2.590 -2.154) 5.611 16.998 ( 0.096 0.055 0.313) 0.332 17.014 ( -0.136 -0.079 -0.313) 0.350 17.617 ( 5.364 3.097 2.053) 6.525 17.724 ( 6.375 3.681 -2.212) 7.686 20.795 ( -1.535 -0.886 1.053) 2.062 20.842 ( -1.373 -0.793 -0.815) 1.783 27.517 ( -4.178 -2.412 0.209) 4.829 27.530 ( -3.985 -2.301 -0.321) 4.612 37.004 ( -2.783 -1.607 0.385) 3.236 37.024 ( -2.028 -1.171 -0.386) 2.373 38.358 ( 7.478 4.317 5.479) 10.226 38.655 ( 3.904 2.254 -6.261) 7.715 ======================= Grid point 138 (22/48) ======================= q-point: ( 0.45 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 4.241 2.449 8.514) 9.821 2.078 ( -2.796 -1.614 -2.582) 4.134 2.474 ( 3.979 2.297 3.087) 5.535 2.611 ( 4.600 2.656 1.859) 5.628 2.709 ( 2.555 1.475 -8.188) 8.703 2.786 ( -1.658 -0.957 -5.368) 5.700 3.128 ( 0.996 0.575 9.806) 9.873 3.331 ( -3.148 -1.818 4.067) 5.455 3.449 ( 0.023 0.013 -4.932) 4.932 3.609 ( 0.681 0.393 -7.358) 7.400 4.036 ( 4.780 2.760 4.293) 6.993 4.114 ( -0.507 -0.293 1.242) 1.373 4.192 ( -0.725 -0.418 0.045) 0.838 4.196 ( -0.140 -0.081 -0.125) 0.204 4.202 ( -0.041 -0.024 5.236) 5.236 4.469 ( 0.178 0.103 1.297) 1.313 4.526 ( 0.531 0.307 -0.981) 1.157 4.589 ( 2.821 1.629 -11.060) 11.529 5.023 ( 0.706 0.407 13.645) 13.669 5.339 ( 0.033 0.019 5.390) 5.391 5.746 ( 2.178 1.258 -2.074) 3.260 5.793 ( 1.093 0.631 -6.295) 6.420 5.857 ( 0.432 0.249 -0.325) 0.595 6.061 ( 0.669 0.386 -5.870) 5.921 6.295 ( -0.663 -0.383 2.239) 2.366 6.396 ( -2.152 -1.243 -2.275) 3.369 6.575 ( 0.307 0.177 0.351) 0.499 6.594 ( 0.600 0.346 -0.404) 0.801 6.820 ( 2.361 1.363 0.149) 2.731 6.827 ( 2.201 1.271 -0.125) 2.545 7.564 ( 4.212 2.432 0.150) 4.866 7.571 ( 4.268 2.464 -0.139) 4.930 8.352 ( 5.979 3.452 3.168) 7.596 8.480 ( -4.530 -2.615 -1.959) 5.585 9.200 ( 4.024 2.323 1.580) 4.908 9.276 ( 1.348 0.778 -1.393) 2.089 17.002 ( 0.149 0.086 0.227) 0.285 17.014 ( 0.032 0.019 -0.226) 0.229 17.702 ( 1.894 1.093 2.470) 3.299 17.827 ( 2.339 1.350 -2.499) 3.680 20.765 ( -0.728 -0.420 1.282) 1.533 20.828 ( -0.154 -0.089 -1.230) 1.242 27.448 ( -1.594 -0.920 0.330) 1.870 27.466 ( -1.462 -0.844 -0.380) 1.731 36.957 ( -1.105 -0.638 0.651) 1.432 36.990 ( -0.774 -0.447 -0.652) 1.106 38.472 ( 2.400 1.386 4.735) 5.486 38.717 ( 1.400 0.808 -4.952) 5.210 ======================= Grid point 145 (23/48) ======================= q-point: ( 0.09 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 9.729 16.851 12.107) 22.917 1.321 ( 13.884 24.048 10.022) 29.522 1.742 ( -0.193 -0.335 -14.664) 14.669 1.925 ( 9.377 16.241 -9.048) 20.822 2.105 ( 20.600 35.680 5.800) 41.606 2.469 ( 7.806 13.521 4.838) 16.345 2.866 ( 1.540 2.668 14.649) 14.969 3.093 ( 5.662 9.808 -7.372) 13.513 3.167 ( -3.509 -6.078 -3.827) 7.994 3.386 ( 0.059 0.102 -8.463) 8.464 3.953 ( 1.032 1.788 -1.367) 2.476 4.040 ( 1.141 1.976 -3.687) 4.336 4.159 ( -3.289 -5.697 4.968) 8.243 4.251 ( -3.734 -6.468 1.718) 7.664 4.349 ( -0.011 -0.018 1.121) 1.121 4.450 ( 0.076 0.131 -1.780) 1.786 4.477 ( -0.191 -0.332 0.155) 0.413 4.491 ( -0.419 -0.726 0.027) 0.839 4.728 ( 4.465 7.734 1.979) 9.147 4.945 ( 4.772 8.266 8.444) 12.743 5.099 ( 6.976 12.083 -20.995) 25.209 5.304 ( 0.840 1.455 -6.368) 6.586 6.096 ( 7.725 13.381 1.464) 15.520 6.107 ( 9.088 15.740 -0.059) 18.175 6.271 ( -0.771 -1.335 15.837) 15.912 6.358 ( -2.399 -4.155 1.067) 4.915 6.399 ( -2.272 -3.936 -0.988) 4.651 6.478 ( 0.479 0.829 0.316) 1.008 6.512 ( 1.105 1.915 -0.472) 2.261 6.577 ( -0.624 -1.080 -1.547) 1.987 6.746 ( 5.206 9.017 -0.139) 10.413 6.752 ( 5.021 8.697 -0.317) 10.047 7.819 ( 5.573 9.653 3.829) 11.786 7.991 ( 10.420 18.049 -3.323) 21.104 8.998 ( -1.204 -2.086 3.467) 4.222 9.041 ( -4.851 -8.402 0.700) 9.728 17.039 ( -0.182 -0.315 0.454) 0.581 17.066 ( 0.014 0.025 -0.689) 0.690 17.225 ( 3.596 6.228 0.571) 7.214 17.279 ( 4.168 7.219 -2.072) 8.590 20.880 ( -2.167 -3.754 7.438) 8.609 21.082 ( -3.824 -6.624 -2.148) 7.945 27.783 ( -2.779 -4.813 0.039) 5.558 27.794 ( -2.645 -4.582 -0.530) 5.317 37.150 ( -1.037 -1.795 0.412) 2.114 37.168 ( -1.043 -1.806 -0.328) 2.111 37.670 ( 9.810 16.992 6.126) 20.554 38.255 ( 7.923 13.723 -21.888) 27.022 ======================= Grid point 146 (24/48) ======================= q-point: ( 0.18 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 9.938 11.629 4.896) 16.062 1.669 ( 7.329 1.758 -5.403) 9.273 1.875 ( 10.004 19.400 7.104) 22.954 2.244 ( 10.833 12.358 -8.315) 18.418 2.647 ( 7.363 11.181 2.821) 13.682 2.750 ( 7.161 2.388 3.007) 8.126 2.988 ( 4.711 8.138 5.541) 10.915 3.068 ( 1.948 12.871 6.601) 14.595 3.297 ( 9.032 -2.869 -8.166) 12.510 3.406 ( 2.280 2.278 -5.368) 6.262 3.916 ( -3.896 -2.326 1.143) 4.679 4.064 ( -2.748 1.147 -1.617) 3.388 4.120 ( 0.054 -6.137 2.137) 6.498 4.192 ( 6.735 4.122 -3.436) 8.612 4.357 ( -2.300 3.941 2.060) 5.006 4.432 ( -4.625 5.800 -0.983) 7.484 4.471 ( -0.024 0.804 0.790) 1.128 4.512 ( 1.346 1.706 -0.759) 2.302 4.865 ( 4.130 4.069 4.144) 7.127 5.148 ( 8.683 7.817 4.775) 12.621 5.302 ( 4.871 2.270 -14.070) 15.061 5.362 ( 6.510 3.839 -8.511) 11.382 6.152 ( -2.921 -3.399 13.479) 14.204 6.262 ( -5.171 -4.346 0.251) 6.759 6.303 ( -0.822 -5.664 1.021) 5.814 6.444 ( 8.813 13.898 -0.818) 16.477 6.470 ( 7.426 15.781 0.116) 17.441 6.497 ( 1.448 1.085 -0.657) 1.925 6.556 ( 0.944 3.015 -0.269) 3.171 6.564 ( 1.363 0.607 -0.923) 1.755 6.971 ( 9.119 11.121 -0.066) 14.382 6.974 ( 9.321 10.408 -0.184) 13.973 7.990 ( 5.420 5.772 7.915) 11.195 8.352 ( 11.603 11.837 -7.348) 18.131 8.897 ( -2.822 -4.219 3.801) 6.341 9.017 ( 3.540 0.406 -1.283) 3.787 17.034 ( -1.044 1.653 0.490) 2.015 17.062 ( -1.701 2.206 -0.606) 2.851 17.374 ( 6.760 4.656 1.154) 8.289 17.446 ( 7.471 5.276 -1.799) 9.321 20.832 ( -0.999 -1.111 3.314) 3.636 20.951 ( -4.090 -4.767 -1.646) 6.494 27.673 ( -4.073 -4.730 0.084) 6.242 27.685 ( -4.127 -4.905 -0.425) 6.424 37.106 ( -2.091 -1.346 0.385) 2.516 37.122 ( -2.544 -1.173 -0.254) 2.813 38.008 ( 11.034 12.242 6.697) 17.789 38.460 ( 6.049 4.824 -11.944) 14.231 ======================= Grid point 147 (25/48) ======================= q-point: ( 0.27 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 3.480 5.974 5.105) 8.594 1.876 ( 13.464 1.591 -5.584) 14.662 2.233 ( 7.895 15.729 6.460) 18.747 2.531 ( 9.118 9.800 -4.196) 14.028 2.655 ( -6.121 -4.024 3.417) 8.083 2.794 ( 0.127 3.838 -4.057) 5.586 3.041 ( 2.330 2.217 6.274) 7.051 3.338 ( 5.135 -7.947 -4.928) 10.668 3.439 ( 6.248 7.199 0.237) 9.535 3.487 ( 4.374 4.302 -0.925) 6.205 3.862 ( -0.517 2.408 4.213) 4.880 4.002 ( 1.615 -6.961 -0.635) 7.174 4.124 ( 1.701 0.282 2.578) 3.101 4.327 ( -3.687 6.818 1.073) 7.825 4.404 ( 2.822 8.445 -5.176) 10.299 4.430 ( -1.819 9.044 -2.189) 9.481 4.491 ( -0.751 4.357 1.678) 4.729 4.563 ( -0.802 7.146 -1.345) 7.315 4.952 ( 2.924 1.340 7.537) 8.195 5.291 ( 2.289 -1.617 0.366) 2.827 5.450 ( 12.294 4.234 -2.334) 13.211 5.559 ( 8.613 4.207 -13.475) 16.537 6.037 ( -5.993 -4.036 5.267) 8.941 6.109 ( -4.933 -4.520 1.856) 6.943 6.264 ( 1.648 -5.309 3.653) 6.651 6.456 ( -0.730 -4.723 -3.589) 5.976 6.564 ( 0.788 2.693 0.928) 2.955 6.591 ( -0.073 3.495 -0.409) 3.520 6.744 ( 3.944 15.498 0.139) 15.993 6.760 ( 2.833 16.690 -0.514) 16.937 7.265 ( 11.404 9.871 -0.008) 15.083 7.267 ( 11.415 10.341 -0.097) 15.403 8.132 ( 5.729 3.787 7.844) 10.425 8.543 ( 2.308 0.331 -10.444) 10.701 8.917 ( 7.146 0.860 6.778) 9.887 9.100 ( 6.277 -2.187 -2.140) 6.983 17.037 ( -1.555 3.552 0.385) 3.897 17.057 ( -2.229 3.760 -0.372) 4.387 17.531 ( 6.886 2.268 1.712) 7.449 17.625 ( 7.955 2.721 -1.985) 8.639 20.810 ( -0.994 -0.576 1.156) 1.630 20.857 ( -2.234 -2.540 -0.728) 3.460 27.557 ( -4.021 -4.003 0.110) 5.675 27.566 ( -3.842 -4.210 -0.271) 5.706 37.054 ( -2.833 -0.387 0.232) 2.869 37.062 ( -3.253 -0.127 -0.107) 3.257 38.275 ( 8.253 7.211 5.385) 12.211 38.583 ( 5.187 0.784 -6.880) 8.652 ======================= Grid point 148 (26/48) ======================= q-point: ( 0.36 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 3.816 4.705 7.447) 9.600 2.061 ( 5.685 -0.814 -5.565) 7.997 2.428 ( 3.340 4.030 3.114) 6.091 2.539 ( -2.337 -1.098 1.564) 3.018 2.752 ( 4.921 9.193 -0.163) 10.428 2.816 ( -0.399 2.090 -5.116) 5.541 3.095 ( 2.088 0.443 5.433) 5.837 3.313 ( 0.787 -7.212 0.644) 7.283 3.448 ( -1.146 -0.235 -3.477) 3.669 3.590 ( 1.767 0.303 -4.631) 4.966 3.897 ( 4.976 -7.178 3.335) 9.349 4.011 ( 3.168 -1.837 -1.266) 3.875 4.165 ( 0.882 3.065 5.629) 6.470 4.323 ( -4.479 7.791 3.716) 9.725 4.430 ( -5.621 11.010 -2.189) 12.554 4.525 ( -3.175 8.791 2.526) 9.682 4.585 ( 3.120 7.266 -9.442) 12.316 4.616 ( -3.441 10.256 -1.888) 10.981 4.998 ( 1.860 -0.353 11.432) 11.588 5.294 ( 2.261 -4.219 3.837) 6.135 5.696 ( 9.801 2.027 -4.798) 11.099 5.711 ( 5.350 2.307 -7.993) 9.891 5.892 ( -5.290 -2.937 1.985) 6.368 6.033 ( -0.097 -2.633 -1.366) 2.968 6.241 ( 2.110 -5.819 3.116) 6.930 6.388 ( -1.086 -4.766 -3.146) 5.813 6.601 ( 0.137 2.795 0.404) 2.827 6.616 ( -1.176 3.558 -0.219) 3.754 6.908 ( -1.866 13.988 0.154) 14.113 6.923 ( -2.640 15.552 -0.517) 15.783 7.518 ( 6.771 7.233 0.094) 9.908 7.525 ( 6.875 7.431 -0.162) 10.125 8.268 ( 6.453 2.298 5.155) 8.573 8.508 ( -2.544 -3.746 -4.647) 6.489 9.068 ( 9.321 -3.205 2.572) 10.186 9.170 ( 6.404 -6.595 -1.549) 9.322 17.049 ( -2.038 4.731 0.216) 5.156 17.058 ( -2.454 4.528 -0.161) 5.153 17.644 ( 4.796 -0.415 2.210) 5.297 17.759 ( 5.741 -0.288 -2.325) 6.201 20.779 ( -1.386 -0.590 0.987) 1.801 20.826 ( -0.076 -0.757 -0.891) 1.171 27.465 ( -2.390 -2.656 0.244) 3.582 27.479 ( -2.049 -2.703 -0.310) 3.406 37.004 ( -3.192 1.533 0.293) 3.553 37.017 ( -2.095 0.429 -0.193) 2.147 38.434 ( 4.209 3.143 4.216) 6.735 38.659 ( 4.120 -1.757 -4.666) 6.468 ======================= Grid point 149 (27/48) ======================= q-point: ( 0.45 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( -0.083 0.144 8.109) 8.110 2.083 ( -1.421 2.461 -2.559) 3.824 2.479 ( 0.688 -1.192 1.225) 1.843 2.517 ( 3.652 -6.325 -2.702) 7.787 2.826 ( -2.487 4.307 -3.718) 6.209 2.853 ( -3.133 5.426 1.246) 6.388 3.120 ( -0.185 0.320 3.227) 3.248 3.263 ( 2.633 -4.561 5.064) 7.306 3.438 ( 0.416 -0.720 -4.536) 4.612 3.603 ( 0.519 -0.899 -6.648) 6.729 3.900 ( 6.183 -10.709 3.105) 12.750 4.029 ( 2.013 -3.487 -2.706) 4.852 4.192 ( -1.901 3.292 6.803) 7.793 4.325 ( -4.781 8.281 4.327) 10.496 4.437 ( -6.215 10.765 -2.536) 12.686 4.544 ( -5.799 10.044 2.673) 11.902 4.638 ( -5.817 10.075 -2.008) 11.806 4.651 ( -2.417 4.187 -10.734) 11.773 5.012 ( 0.749 -1.298 13.626) 13.708 5.293 ( 2.567 -4.445 5.611) 7.605 5.769 ( -0.141 0.244 0.022) 0.282 5.787 ( -0.000 0.001 -7.407) 7.407 5.838 ( 1.555 -2.694 -1.354) 3.393 6.028 ( 1.912 -3.312 -4.573) 5.961 6.228 ( 3.080 -5.335 2.584) 6.681 6.349 ( 1.596 -2.765 -2.737) 4.205 6.619 ( -1.112 1.926 0.038) 2.224 6.622 ( -2.092 3.623 -0.086) 4.185 6.962 ( -6.753 11.697 0.188) 13.508 6.978 ( -7.608 13.178 -0.546) 15.227 7.617 ( -1.622 2.809 0.149) 3.247 7.625 ( -1.694 2.934 -0.194) 3.394 8.383 ( 1.364 -2.362 1.478) 3.102 8.419 ( 0.684 -1.185 -0.042) 1.369 9.139 ( 4.802 -8.317 0.942) 9.650 9.188 ( 5.328 -9.229 -1.031) 10.706 17.057 ( -2.963 5.133 0.079) 5.927 17.059 ( -2.514 4.354 -0.016) 5.028 17.684 ( 1.599 -2.769 2.418) 4.009 17.809 ( 1.818 -3.149 -2.490) 4.407 20.763 ( -0.138 0.239 1.198) 1.230 20.823 ( 0.262 -0.455 -1.167) 1.279 27.429 ( 0.487 -0.844 0.318) 1.025 27.447 ( 0.584 -1.011 -0.358) 1.221 36.983 ( -1.733 3.001 0.378) 3.486 37.000 ( -0.747 1.294 -0.290) 1.522 38.486 ( -0.061 0.106 3.847) 3.849 38.687 ( 2.041 -3.536 -4.091) 5.780 ======================= Grid point 158 (28/48) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 4.978 8.622 0.127) 9.957 1.717 ( 3.165 5.483 -3.485) 7.227 2.276 ( 10.480 18.151 8.512) 22.622 2.475 ( 5.437 9.417 1.977) 11.052 2.661 ( -1.173 -2.031 2.876) 3.711 2.856 ( 1.817 3.147 -3.550) 5.080 3.074 ( 1.097 1.901 -2.259) 3.150 3.185 ( -2.354 -4.078 -4.061) 6.218 3.412 ( 7.683 13.308 2.523) 15.573 3.476 ( 1.665 2.885 -2.196) 3.990 3.911 ( 1.313 2.275 3.306) 4.223 3.925 ( -4.603 -7.972 1.388) 9.310 4.118 ( 0.937 1.623 1.744) 2.560 4.389 ( 7.139 12.366 -7.060) 15.928 4.412 ( 1.045 1.809 3.625) 4.184 4.496 ( 1.006 1.742 0.531) 2.081 4.573 ( 4.183 7.245 -0.286) 8.371 4.611 ( 4.747 8.222 -1.597) 9.628 4.930 ( 1.377 2.384 6.299) 6.874 5.273 ( -1.491 -2.583 -2.828) 4.109 5.328 ( 5.577 9.659 0.637) 11.172 5.492 ( 4.204 7.282 -14.286) 16.577 6.081 ( -2.255 -3.906 9.547) 10.559 6.130 ( -4.621 -8.003 1.015) 9.297 6.210 ( -1.974 -3.420 1.975) 4.415 6.436 ( -2.106 -3.647 -4.445) 6.123 6.573 ( 1.398 2.421 1.547) 3.194 6.613 ( 1.728 2.993 -0.496) 3.492 6.810 ( 10.048 17.404 0.149) 20.097 6.837 ( 9.933 17.205 -1.048) 19.895 7.203 ( 7.215 12.496 0.173) 14.430 7.216 ( 7.517 13.020 -0.343) 15.038 8.099 ( 2.947 5.104 8.258) 10.145 8.515 ( 1.930 3.343 -10.380) 11.075 8.855 ( 0.299 0.518 6.438) 6.466 9.019 ( -0.259 -0.449 -1.872) 1.943 17.079 ( 1.529 2.649 0.685) 3.134 17.115 ( 1.578 2.733 -0.744) 3.242 17.468 ( 2.682 4.646 1.616) 5.603 17.555 ( 3.145 5.447 -1.859) 6.559 20.816 ( -0.334 -0.578 1.244) 1.412 20.864 ( -2.129 -3.687 -0.717) 4.317 27.572 ( -2.923 -5.063 0.025) 5.846 27.578 ( -3.141 -5.441 -0.209) 6.286 37.078 ( -0.835 -1.446 0.563) 1.762 37.099 ( -0.664 -1.151 -0.289) 1.360 38.236 ( 5.849 10.130 4.946) 12.700 38.533 ( 1.520 2.633 -6.896) 7.537 ======================= Grid point 159 (29/48) ======================= q-point: ( 0.27 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 0.680 5.409 2.972) 6.209 1.912 ( 10.381 4.244 -4.260) 11.996 2.472 ( -3.285 3.752 4.345) 6.614 2.595 ( 2.907 2.332 4.362) 5.738 2.716 ( 3.247 6.209 7.730) 10.432 2.838 ( -0.589 -0.616 -7.903) 7.949 3.099 ( -0.062 4.143 -1.812) 4.523 3.188 ( 5.093 -4.398 -3.080) 7.400 3.484 ( -2.199 0.353 -1.225) 2.542 3.555 ( 2.725 0.790 -1.000) 3.008 3.789 ( -1.441 -7.775 2.057) 8.171 3.955 ( 1.170 -1.283 -4.830) 5.133 4.197 ( 2.289 6.951 8.818) 11.459 4.451 ( -0.833 6.121 3.998) 7.358 4.534 ( -0.209 4.403 0.349) 4.422 4.610 ( 4.427 9.909 -7.268) 13.062 4.729 ( -0.167 15.638 0.098) 15.640 4.775 ( 0.725 12.234 -2.489) 12.506 4.968 ( 1.486 0.987 8.519) 8.704 5.212 ( -0.047 -5.657 1.479) 5.847 5.533 ( 9.499 3.665 -2.985) 10.610 5.632 ( 5.657 3.026 -11.384) 13.067 5.962 ( -6.085 -3.157 3.413) 7.657 6.021 ( -1.299 -4.340 2.902) 5.380 6.151 ( 0.294 -5.522 2.924) 6.256 6.360 ( -1.583 -4.749 -4.410) 6.672 6.623 ( 0.951 3.073 1.242) 3.448 6.663 ( 0.324 3.357 -0.509) 3.411 7.103 ( 1.690 18.990 0.136) 19.065 7.128 ( 2.078 18.684 -1.057) 18.829 7.467 ( 9.120 10.646 0.266) 14.021 7.484 ( 8.495 11.511 -0.426) 14.313 8.197 ( 4.018 2.769 6.454) 8.091 8.503 ( -1.624 -3.653 -6.518) 7.646 8.888 ( 4.337 -4.491 3.314) 7.068 8.992 ( 2.401 -8.633 -1.353) 9.062 17.132 ( -0.376 5.670 0.672) 5.722 17.163 ( -1.401 6.373 -0.541) 6.547 17.552 ( 4.164 -0.217 1.914) 4.587 17.654 ( 4.713 0.207 -2.126) 5.174 20.798 ( -1.496 -0.632 0.416) 1.677 20.816 ( -0.016 -1.449 -0.279) 1.476 27.477 ( -2.698 -3.783 0.069) 4.647 27.482 ( -2.205 -3.920 -0.150) 4.500 37.050 ( -1.397 -0.090 0.640) 1.539 37.076 ( -2.010 1.239 -0.384) 2.392 38.402 ( 4.124 5.359 3.021) 7.406 38.573 ( 2.631 -1.471 -3.751) 4.812 ======================= Grid point 160 (30/48) ======================= q-point: ( 0.36 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 1.058 0.571 7.552) 7.647 2.114 ( 4.858 6.739 -5.607) 10.022 2.431 ( -0.173 -1.454 -1.638) 2.197 2.513 ( -6.648 -2.306 -1.586) 7.213 2.836 ( 4.867 -0.343 10.590) 11.660 2.876 ( 1.942 -0.037 0.445) 1.993 3.157 ( 1.796 3.536 1.213) 4.147 3.216 ( -1.544 2.310 -4.380) 5.187 3.437 ( -1.596 -0.984 -3.139) 3.657 3.581 ( 0.968 -0.758 -3.336) 3.555 3.720 ( 2.856 -8.520 2.860) 9.430 3.945 ( 2.111 -5.002 -7.286) 9.086 4.279 ( -1.292 6.533 9.862) 11.900 4.496 ( -3.585 9.317 3.823) 10.690 4.566 ( -2.176 5.652 0.245) 6.061 4.729 ( -0.216 6.647 -8.927) 11.132 4.839 ( -6.108 15.944 -0.392) 17.078 4.848 ( -4.214 9.342 -0.423) 10.257 5.008 ( -0.948 4.954 8.394) 9.793 5.176 ( 3.376 -7.135 4.972) 9.329 5.694 ( 7.062 -2.333 -4.907) 8.910 5.740 ( 4.759 -0.125 -8.293) 9.562 5.851 ( -4.229 -0.814 3.067) 5.287 5.970 ( -0.011 -3.305 0.051) 3.306 6.114 ( 2.483 -6.323 3.435) 7.612 6.299 ( 0.085 -3.857 -3.881) 5.472 6.659 ( -0.444 2.765 0.680) 2.881 6.690 ( -1.152 3.316 -0.543) 3.552 7.245 ( -6.276 17.827 0.294) 18.902 7.274 ( -5.951 17.421 -0.974) 18.436 7.678 ( 1.657 9.581 0.219) 9.725 7.692 ( 1.281 10.190 -0.350) 10.276 8.296 ( 5.163 0.599 3.149) 6.077 8.419 ( -2.592 -4.647 -1.847) 5.633 8.903 ( 7.892 -13.037 0.824) 15.262 8.942 ( 6.661 -15.827 -0.712) 17.186 17.171 ( -2.880 7.225 0.520) 7.795 17.190 ( -3.874 8.105 -0.271) 8.987 17.600 ( 3.690 -3.916 2.098) 5.776 17.713 ( 4.202 -4.160 -2.354) 6.364 20.773 ( -0.787 0.047 0.760) 1.095 20.811 ( 0.379 -0.791 -0.728) 1.140 27.416 ( -0.690 -2.006 0.206) 2.132 27.428 ( -0.369 -2.238 -0.242) 2.281 37.032 ( -1.163 1.022 0.616) 1.666 37.058 ( -2.456 3.245 -0.441) 4.093 38.483 ( 1.191 1.728 2.091) 2.962 38.597 ( 3.114 -3.908 -2.417) 5.551 ======================= Grid point 170 (31/48) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 0.006 0.010 6.746) 6.746 2.090 ( 6.731 11.659 -6.021) 14.747 2.441 ( -1.444 -2.501 -1.788) 3.397 2.604 ( -3.650 -6.321 -5.858) 9.359 2.790 ( 0.349 0.604 11.590) 11.611 2.795 ( 0.097 0.169 6.521) 6.524 3.165 ( 2.146 3.718 2.916) 5.189 3.253 ( 4.191 7.259 -9.143) 12.403 3.459 ( -1.776 -3.077 -1.705) 3.941 3.555 ( 0.133 0.231 -0.476) 0.546 3.658 ( -2.808 -4.864 1.000) 5.705 3.891 ( -2.374 -4.112 -9.146) 10.305 4.330 ( 2.964 5.134 10.807) 12.326 4.585 ( 3.906 6.765 2.579) 8.226 4.622 ( 2.304 3.990 1.246) 4.773 4.766 ( 3.020 5.231 -5.752) 8.341 4.892 ( -0.119 -0.206 4.044) 4.051 5.015 ( 5.281 9.147 -2.215) 10.792 5.091 ( -2.108 -3.652 5.020) 6.556 5.095 ( 5.779 10.010 0.701) 11.580 5.591 ( 1.231 2.132 -3.801) 4.528 5.673 ( 0.484 0.838 -9.217) 9.268 5.916 ( -1.170 -2.027 2.089) 3.137 5.938 ( -1.728 -2.992 3.585) 4.979 6.052 ( -2.410 -4.174 2.976) 5.665 6.277 ( -1.838 -3.184 -4.579) 5.872 6.678 ( 1.252 2.169 0.946) 2.677 6.717 ( 1.114 1.930 -0.635) 2.317 7.412 ( 5.671 9.823 -0.081) 11.343 7.426 ( 5.374 9.308 -0.747) 10.773 7.730 ( 9.233 15.991 0.440) 18.470 7.757 ( 9.040 15.657 -0.614) 18.090 8.250 ( 1.576 2.730 4.016) 5.106 8.416 ( -2.677 -4.637 -2.835) 6.058 8.734 ( -5.864 -10.157 0.847) 11.759 8.765 ( -7.600 -13.163 -0.468) 15.207 17.251 ( 3.260 5.647 1.003) 6.597 17.290 ( 3.274 5.671 -0.609) 6.576 17.526 ( -1.194 -2.069 1.936) 3.075 17.636 ( -1.045 -1.810 -2.336) 3.135 20.785 ( -0.317 -0.549 0.294) 0.698 20.799 ( -0.239 -0.414 -0.259) 0.544 27.413 ( -1.345 -2.330 0.075) 2.692 27.418 ( -1.339 -2.319 -0.111) 2.680 37.049 ( -0.026 -0.045 1.119) 1.120 37.102 ( 0.653 1.131 -0.970) 1.627 38.484 ( 1.566 2.712 0.940) 3.270 38.540 ( -0.832 -1.441 -1.248) 2.080 ======================= Grid point 171 (32/48) ======================= q-point: ( 0.36 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 0.362 -0.626 9.542) 9.569 2.273 ( -3.915 6.782 -10.013) 12.712 2.415 ( 0.072 -0.124 -4.141) 4.143 2.461 ( 1.349 -2.336 -6.279) 6.834 2.790 ( 1.293 -2.239 12.354) 12.622 2.806 ( 2.532 -4.386 9.384) 10.663 3.226 ( -2.479 4.294 8.639) 9.961 3.346 ( -2.765 4.789 -9.954) 11.387 3.402 ( 1.329 -2.303 -5.100) 5.752 3.578 ( -0.140 0.242 -0.951) 0.991 3.591 ( 1.795 -3.109 1.183) 3.780 3.838 ( 2.541 -4.402 -10.150) 11.352 4.383 ( -1.792 3.104 11.020) 11.588 4.669 ( -3.571 6.186 1.134) 7.232 4.670 ( -2.348 4.068 1.185) 4.844 4.832 ( -1.852 3.207 -8.046) 8.857 4.863 ( 0.254 -0.440 7.939) 7.955 4.989 ( 4.105 -7.111 3.231) 8.823 5.169 ( -5.704 9.879 0.805) 11.436 5.210 ( -4.921 8.524 -0.827) 9.877 5.618 ( 2.080 -3.602 -4.438) 6.082 5.671 ( 3.233 -5.600 -7.618) 9.992 5.878 ( -1.738 3.010 2.803) 4.465 5.926 ( 0.712 -1.234 0.933) 1.703 6.002 ( 2.500 -4.330 4.514) 6.736 6.243 ( 0.877 -1.520 -4.539) 4.867 6.701 ( -0.704 1.220 0.723) 1.583 6.737 ( -0.733 1.270 -0.660) 1.608 7.503 ( -3.528 6.111 -0.127) 7.057 7.512 ( -3.008 5.209 -0.516) 6.037 7.955 ( -9.596 16.621 0.312) 19.195 7.974 ( -9.090 15.744 -0.464) 18.186 8.300 ( 0.011 -0.020 1.658) 1.658 8.345 ( 1.283 -2.222 -0.184) 2.572 8.576 ( 10.310 -17.858 0.098) 20.621 8.586 ( 9.178 -15.896 -0.289) 18.358 17.323 ( -4.161 7.207 1.071) 8.391 17.354 ( -4.030 6.980 -0.297) 8.066 17.495 ( 3.481 -6.029 1.765) 7.182 17.608 ( 3.067 -5.313 -2.530) 6.636 20.780 ( -0.299 0.518 0.312) 0.674 20.795 ( 0.426 -0.739 -0.301) 0.905 27.389 ( 0.355 -0.615 0.085) 0.715 27.394 ( 0.577 -0.999 -0.106) 1.158 37.048 ( -0.285 0.493 1.312) 1.430 37.114 ( -1.009 1.747 -1.286) 2.392 38.506 ( -0.413 0.716 0.396) 0.917 38.529 ( 1.311 -2.271 -0.510) 2.671 ======================= Grid point 266 (33/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 0.000 0.000 -26.150) 26.150 1.113 ( 0.000 -0.000 -26.150) 26.150 1.113 ( -0.000 0.000 26.150) 26.150 1.113 ( -0.000 0.000 26.150) 26.150 1.659 ( 0.000 0.000 -36.310) 36.310 1.659 ( -0.000 0.000 36.310) 36.310 3.120 ( -0.000 0.000 -15.135) 15.135 3.120 ( -0.000 0.000 -15.135) 15.135 3.120 ( 0.000 -0.000 15.135) 15.135 3.120 ( -0.000 -0.000 15.135) 15.135 3.968 ( 0.000 0.000 -6.601) 6.601 3.968 ( -0.000 0.000 6.601) 6.601 4.412 ( 0.000 0.000 -3.699) 3.699 4.412 ( 0.000 0.000 -3.699) 3.699 4.412 ( 0.000 0.000 3.699) 3.699 4.412 ( -0.000 0.000 3.699) 3.699 4.499 ( -0.000 -0.000 -0.718) 0.718 4.499 ( -0.000 0.000 -0.718) 0.718 4.499 ( -0.000 0.000 0.718) 0.718 4.499 ( -0.000 0.000 0.718) 0.718 5.029 ( -0.000 0.000 -14.491) 14.491 5.029 ( 0.000 -0.000 14.491) 14.491 5.743 ( -0.000 0.000 -0.039) 0.039 5.743 ( -0.000 0.000 0.039) 0.039 6.461 ( 0.000 0.000 -0.414) 0.414 6.461 ( -0.000 0.000 -0.414) 0.414 6.461 ( 0.000 0.000 0.414) 0.414 6.461 ( 0.000 -0.000 0.414) 0.414 6.570 ( -0.000 0.000 -0.349) 0.349 6.570 ( 0.000 -0.000 -0.349) 0.349 6.570 ( -0.000 -0.000 0.349) 0.349 6.570 ( 0.000 -0.000 0.349) 0.349 7.422 ( 0.000 0.000 -6.376) 6.376 7.422 ( -0.000 0.000 6.376) 6.376 9.316 ( 0.000 0.000 -2.123) 2.123 9.316 ( 0.000 0.000 2.123) 2.123 17.068 ( 0.000 -0.000 -0.579) 0.579 17.068 ( 0.000 -0.000 -0.579) 0.579 17.068 ( 0.000 0.000 0.579) 0.579 17.068 ( -0.000 0.000 0.579) 0.579 21.246 ( -0.000 -0.000 -0.805) 0.805 21.246 ( 0.000 0.000 0.805) 0.805 27.897 ( 0.000 0.000 -0.119) 0.119 27.897 ( 0.000 0.000 0.119) 0.119 37.200 ( -0.000 0.000 -0.514) 0.514 37.200 ( -0.000 0.000 -0.514) 0.514 37.200 ( -0.000 -0.000 0.514) 0.514 37.200 ( 0.000 -0.000 0.514) 0.514 ======================= Grid point 268 (34/48) ======================= q-point: ( 0.09 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 8.883 5.129 -22.868) 25.063 1.265 ( 8.883 5.129 22.868) 25.063 1.306 ( 14.973 8.645 -21.609) 27.675 1.306 ( 14.973 8.645 21.609) 27.675 1.938 ( 23.125 13.351 -25.722) 37.076 1.938 ( 23.125 13.351 25.722) 37.076 3.093 ( -2.063 -1.191 -11.166) 11.418 3.093 ( -2.063 -1.191 11.166) 11.418 3.134 ( 1.251 0.722 -14.676) 14.747 3.134 ( 1.251 0.722 14.676) 14.747 3.961 ( -0.033 -0.019 -4.318) 4.318 3.961 ( -0.033 -0.019 4.318) 4.318 4.353 ( -4.580 -2.644 -3.835) 6.533 4.353 ( -4.580 -2.644 3.835) 6.533 4.389 ( -1.918 -1.107 -3.678) 4.294 4.389 ( -1.918 -1.107 3.678) 4.294 4.495 ( -0.325 -0.188 -0.962) 1.033 4.495 ( -0.325 -0.188 0.962) 1.033 4.642 ( 10.255 5.921 -4.932) 12.827 4.642 ( 10.255 5.921 4.932) 12.827 5.069 ( 3.511 2.027 -12.577) 13.214 5.069 ( 3.511 2.027 12.577) 13.214 5.876 ( 10.840 6.259 -0.037) 12.518 5.876 ( 10.840 6.259 0.037) 12.518 6.428 ( -2.651 -1.531 -1.105) 3.255 6.428 ( -2.651 -1.531 1.105) 3.255 6.472 ( 0.857 0.495 -0.784) 1.263 6.472 ( 0.857 0.495 0.784) 1.263 6.544 ( -1.696 -0.979 -4.156) 4.595 6.544 ( -1.696 -0.979 4.156) 4.595 6.626 ( 4.939 2.851 -0.481) 5.723 6.626 ( 4.939 2.851 0.481) 5.723 7.640 ( 15.470 8.932 -3.267) 18.160 7.640 ( 15.470 8.932 3.267) 18.160 9.185 ( -8.960 -5.173 -1.052) 10.400 9.185 ( -8.960 -5.173 1.052) 10.400 17.057 ( -0.866 -0.500 -0.613) 1.174 17.057 ( -0.866 -0.500 0.613) 1.174 17.138 ( 5.646 3.260 -0.493) 6.538 17.138 ( 5.646 3.260 0.493) 6.538 21.134 ( -7.575 -4.373 -4.339) 9.763 21.134 ( -7.575 -4.373 4.339) 9.763 27.855 ( -3.374 -1.948 -0.115) 3.898 27.855 ( -3.374 -1.948 0.115) 3.898 37.185 ( -1.332 -0.769 -0.549) 1.633 37.185 ( -1.332 -0.769 0.549) 1.633 37.518 ( 21.739 12.551 -10.493) 27.207 37.518 ( 21.739 12.551 10.493) 27.207 ======================= Grid point 270 (35/48) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 8.904 5.141 -13.727) 17.151 1.466 ( 8.904 5.141 13.727) 17.151 1.712 ( 18.578 10.726 -15.110) 26.239 1.712 ( 18.578 10.726 15.110) 26.239 2.531 ( 22.081 12.749 -10.929) 27.741 2.531 ( 22.081 12.749 10.929) 27.741 3.067 ( 2.445 1.411 -8.367) 8.830 3.067 ( 2.445 1.411 8.367) 8.830 3.177 ( 2.391 1.381 -13.365) 13.648 3.177 ( 2.391 1.381 13.365) 13.648 3.963 ( -0.553 -0.319 -2.802) 2.873 3.963 ( -0.553 -0.319 2.802) 2.873 4.254 ( -2.690 -1.553 -3.609) 4.762 4.254 ( -2.690 -1.553 3.609) 4.762 4.331 ( -2.867 -1.655 -3.240) 4.632 4.331 ( -2.867 -1.655 3.240) 4.632 4.486 ( -0.404 -0.233 -1.060) 1.158 4.486 ( -0.404 -0.233 1.060) 1.158 4.885 ( 9.992 5.769 -9.210) 14.763 4.885 ( 9.992 5.769 9.210) 14.763 5.186 ( 6.359 3.672 -8.783) 11.449 5.186 ( 6.359 3.672 8.783) 11.449 6.191 ( 14.971 8.643 -0.156) 17.287 6.191 ( 14.971 8.643 0.156) 17.287 6.341 ( -5.072 -2.928 -0.278) 5.863 6.341 ( -5.072 -2.928 0.278) 5.863 6.498 ( 1.383 0.798 -0.994) 1.881 6.498 ( 1.383 0.798 0.994) 1.881 6.500 ( -1.941 -1.121 -6.862) 7.218 6.500 ( -1.941 -1.121 6.862) 7.218 6.799 ( 10.013 5.781 -0.515) 11.573 6.799 ( 10.013 5.781 0.515) 11.573 8.001 ( 14.076 8.127 -6.240) 17.410 8.001 ( 14.076 8.127 6.240) 17.410 9.015 ( -4.169 -2.407 -1.002) 4.917 9.015 ( -4.169 -2.407 1.002) 4.917 17.033 ( -1.070 -0.618 -0.643) 1.393 17.033 ( -1.070 -0.618 0.643) 1.393 17.305 ( 8.317 4.802 -1.622) 9.739 17.305 ( 8.317 4.802 1.622) 9.739 20.974 ( -5.688 -3.284 -4.742) 8.101 20.974 ( -5.688 -3.284 4.742) 8.101 27.755 ( -5.001 -2.887 -0.310) 5.783 27.755 ( -5.001 -2.887 0.310) 5.783 37.141 ( -2.425 -1.400 -0.461) 2.838 37.141 ( -2.425 -1.400 0.461) 2.838 37.990 ( 17.326 10.003 -14.784) 24.876 37.990 ( 17.326 10.003 14.784) 24.876 ======================= Grid point 272 (36/48) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 9.104 5.256 -7.894) 13.147 1.678 ( 9.104 5.256 7.894) 13.147 2.115 ( 15.569 8.989 -10.623) 20.881 2.115 ( 15.569 8.989 10.623) 20.881 2.737 ( -0.528 -0.305 -1.731) 1.835 2.737 ( -0.528 -0.305 1.731) 1.835 3.238 ( 2.659 1.535 -11.465) 11.869 3.238 ( 2.659 1.535 11.465) 11.869 3.322 ( 13.876 8.011 -7.073) 17.514 3.322 ( 13.876 8.011 7.073) 17.514 3.937 ( -0.007 -0.004 -5.858) 5.858 3.937 ( -0.007 -0.004 5.858) 5.858 4.251 ( 1.722 0.994 -2.236) 2.992 4.251 ( 1.722 0.994 2.236) 2.992 4.265 ( -2.603 -1.503 -2.074) 3.652 4.265 ( -2.603 -1.503 2.074) 3.652 4.480 ( -0.002 -0.001 -1.059) 1.059 4.480 ( -0.002 -0.001 1.059) 1.059 5.091 ( 7.706 4.449 -12.389) 15.253 5.091 ( 7.706 4.449 12.389) 15.253 5.352 ( 7.881 4.550 -4.291) 10.061 5.352 ( 7.881 4.550 4.291) 10.061 6.194 ( -7.258 -4.190 -1.395) 8.496 6.194 ( -7.258 -4.190 1.395) 8.496 6.455 ( -2.149 -1.241 -6.056) 6.544 6.455 ( -2.149 -1.241 6.056) 6.544 6.505 ( 10.691 6.173 -0.386) 12.351 6.505 ( 10.691 6.173 0.386) 12.351 6.535 ( 2.402 1.387 -0.673) 2.854 6.535 ( 2.402 1.387 0.673) 2.854 7.080 ( 13.671 7.893 -0.266) 15.788 7.080 ( 13.671 7.893 0.266) 15.788 8.253 ( 7.657 4.421 -11.272) 14.325 8.253 ( 7.657 4.421 11.272) 14.325 9.016 ( 3.799 2.193 -5.040) 6.682 9.016 ( 3.799 2.193 5.040) 6.682 17.013 ( -0.586 -0.338 -0.582) 0.892 17.013 ( -0.586 -0.338 0.582) 0.892 17.501 ( 8.274 4.777 -2.322) 9.832 17.501 ( 8.274 4.777 2.322) 9.832 20.873 ( -3.179 -1.835 -2.449) 4.413 20.873 ( -3.179 -1.835 2.449) 4.413 27.634 ( -5.289 -3.053 -0.333) 6.116 27.634 ( -5.289 -3.053 0.333) 6.116 37.077 ( -2.903 -1.676 -0.191) 3.358 37.077 ( -2.903 -1.676 0.191) 3.358 38.310 ( 10.741 6.202 -11.408) 16.851 38.310 ( 10.741 6.202 11.408) 16.851 ======================= Grid point 274 (37/48) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 6.519 3.764 -11.127) 13.434 1.865 ( 6.519 3.764 11.127) 13.434 2.412 ( 9.874 5.701 -7.662) 13.737 2.412 ( 9.874 5.701 7.662) 13.737 2.697 ( -1.635 -0.944 -6.533) 6.801 2.697 ( -1.635 -0.944 6.533) 6.801 3.290 ( 1.662 0.959 -9.575) 9.765 3.290 ( 1.662 0.959 9.575) 9.765 3.476 ( 0.366 0.211 -4.047) 4.069 3.476 ( 0.366 0.211 4.047) 4.069 4.023 ( 5.810 3.354 -6.837) 9.579 4.023 ( 5.810 3.354 6.837) 9.579 4.217 ( -1.552 -0.896 -0.700) 1.924 4.217 ( -1.552 -0.896 0.700) 1.924 4.303 ( 2.550 1.472 -6.641) 7.264 4.303 ( 2.550 1.472 6.641) 7.264 4.487 ( 0.537 0.310 -1.254) 1.399 4.487 ( 0.537 0.310 1.254) 1.399 5.237 ( 4.828 2.788 -12.830) 13.989 5.237 ( 4.828 2.788 12.830) 13.989 5.542 ( 8.025 4.633 -2.433) 9.580 5.542 ( 8.025 4.633 2.433) 9.580 6.033 ( -6.028 -3.480 -3.563) 7.820 6.033 ( -6.028 -3.480 3.563) 7.820 6.398 ( -2.674 -1.544 -4.146) 5.170 6.398 ( -2.674 -1.544 4.146) 5.170 6.564 ( 1.210 0.698 -0.354) 1.441 6.564 ( 1.210 0.698 0.354) 1.441 6.719 ( 6.756 3.901 -0.342) 7.809 6.719 ( 6.756 3.901 0.342) 7.809 7.382 ( 11.339 6.547 -0.160) 13.095 7.382 ( 11.339 6.547 0.160) 13.095 8.374 ( 3.367 1.944 -9.480) 10.246 8.374 ( 3.367 1.944 9.480) 10.246 9.140 ( 5.688 3.284 -4.416) 7.915 9.140 ( 5.688 3.284 4.416) 7.915 17.006 ( -0.020 -0.012 -0.443) 0.443 17.006 ( -0.020 -0.012 0.443) 0.443 17.669 ( 5.930 3.424 -3.009) 7.479 17.669 ( 5.930 3.424 3.009) 7.479 20.820 ( -1.553 -0.896 -1.318) 2.225 20.820 ( -1.553 -0.896 1.318) 2.225 27.523 ( -4.054 -2.340 -0.374) 4.696 27.523 ( -4.054 -2.340 0.374) 4.696 37.014 ( -2.405 -1.389 -0.545) 2.830 37.014 ( -2.405 -1.389 0.545) 2.830 38.501 ( 5.991 3.459 -8.268) 10.781 38.501 ( 5.991 3.459 8.268) 10.781 ======================= Grid point 276 (38/48) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 2.116 1.222 -8.712) 9.049 1.965 ( 2.116 1.222 8.712) 9.049 2.565 ( 3.339 1.928 -6.016) 7.145 2.565 ( 3.339 1.928 6.016) 7.145 2.676 ( -0.267 -0.154 -4.792) 4.802 2.676 ( -0.267 -0.154 4.792) 4.802 3.313 ( 0.457 0.264 -8.448) 8.464 3.313 ( 0.457 0.264 8.448) 8.464 3.451 ( -1.084 -0.626 -7.634) 7.736 3.451 ( -1.084 -0.626 7.634) 7.736 4.115 ( 1.836 1.060 -2.096) 2.981 4.115 ( 1.836 1.060 2.096) 2.981 4.194 ( -0.477 -0.276 -0.097) 0.559 4.194 ( -0.477 -0.276 0.097) 0.559 4.355 ( 1.418 0.819 -10.710) 10.834 4.355 ( 1.418 0.819 10.710) 10.834 4.500 ( 0.374 0.216 -1.570) 1.628 4.500 ( 0.374 0.216 1.570) 1.628 5.314 ( 1.774 1.024 -11.495) 11.676 5.314 ( 1.774 1.024 11.495) 11.676 5.683 ( 3.307 1.909 -2.843) 4.761 5.683 ( 3.307 1.909 2.843) 4.761 5.939 ( -1.853 -1.070 -6.081) 6.447 5.939 ( -1.853 -1.070 6.081) 6.447 6.344 ( -1.525 -0.880 -2.638) 3.172 6.344 ( -1.525 -0.880 2.638) 3.172 6.584 ( 0.457 0.264 -0.533) 0.750 6.584 ( 0.457 0.264 0.533) 0.750 6.823 ( 2.279 1.316 -0.193) 2.639 6.823 ( 2.279 1.316 0.193) 2.639 7.568 ( 4.241 2.448 -0.204) 4.901 7.568 ( 4.241 2.448 0.204) 4.901 8.423 ( 1.005 0.580 -3.539) 3.724 8.423 ( 1.005 0.580 3.539) 3.724 9.239 ( 2.375 1.371 -2.119) 3.465 9.239 ( 2.375 1.371 2.119) 3.465 17.008 ( 0.091 0.052 -0.320) 0.337 17.008 ( 0.091 0.052 0.320) 0.337 17.764 ( 2.132 1.231 -3.513) 4.290 17.764 ( 2.132 1.231 3.513) 4.290 20.797 ( -0.460 -0.265 -1.776) 1.854 20.797 ( -0.460 -0.265 1.776) 1.854 27.456 ( -1.521 -0.878 -0.502) 1.826 27.456 ( -1.521 -0.878 0.502) 1.826 36.974 ( -0.939 -0.542 -0.921) 1.423 36.974 ( -0.939 -0.542 0.921) 1.423 38.593 ( 1.956 1.129 -6.848) 7.211 38.593 ( 1.956 1.129 6.848) 7.211 ======================= Grid point 290 (39/48) ======================= q-point: ( 0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 4.202 7.278 -13.431) 15.843 1.381 ( 4.202 7.278 13.431) 15.843 1.636 ( 11.806 20.448 -13.359) 27.129 1.636 ( 11.806 20.448 13.359) 27.129 2.373 ( 14.912 25.828 -13.742) 32.837 2.373 ( 14.912 25.828 13.742) 32.837 3.058 ( -0.771 -1.336 -3.441) 3.771 3.058 ( -0.771 -1.336 3.441) 3.771 3.165 ( 1.300 2.252 -12.606) 12.872 3.165 ( 1.300 2.252 12.606) 12.872 3.970 ( 0.567 0.982 -2.778) 3.000 3.970 ( 0.567 0.982 2.778) 3.000 4.241 ( -3.705 -6.418 -2.782) 7.915 4.241 ( -3.705 -6.418 2.782) 7.915 4.396 ( 0.401 0.694 -3.175) 3.274 4.396 ( 0.401 0.694 3.175) 3.274 4.486 ( -0.247 -0.428 -0.500) 0.703 4.486 ( -0.247 -0.428 0.500) 0.703 4.818 ( 5.825 10.090 -8.112) 14.196 4.818 ( 5.825 10.090 8.112) 14.196 5.139 ( 2.741 4.747 -9.855) 11.277 5.139 ( 2.741 4.747 9.855) 11.277 6.105 ( 8.953 15.507 -0.148) 17.906 6.105 ( 8.953 15.507 0.148) 17.906 6.375 ( -2.172 -3.762 -1.276) 4.528 6.375 ( -2.172 -3.762 1.276) 4.528 6.475 ( -0.794 -1.375 -2.548) 3.002 6.475 ( -0.794 -1.375 2.548) 3.002 6.519 ( 0.068 0.118 -3.154) 3.157 6.519 ( 0.068 0.118 3.154) 3.157 6.746 ( 5.095 8.824 -0.168) 10.191 6.746 ( 5.095 8.824 0.168) 10.191 7.908 ( 8.761 15.174 -4.705) 18.143 7.908 ( 8.761 15.174 4.705) 18.143 9.044 ( -3.901 -6.757 -0.858) 7.849 9.044 ( -3.901 -6.757 0.858) 7.849 17.051 ( -0.100 -0.172 -0.750) 0.776 17.051 ( -0.100 -0.172 0.750) 0.776 17.243 ( 4.047 7.009 -1.357) 8.206 17.243 ( 4.047 7.009 1.357) 8.206 21.011 ( -3.732 -6.464 -5.122) 9.052 21.011 ( -3.732 -6.464 5.122) 9.052 27.785 ( -2.718 -4.708 -0.261) 5.443 27.785 ( -2.718 -4.708 0.261) 5.443 37.159 ( -1.025 -1.775 -0.511) 2.112 37.159 ( -1.025 -1.775 0.511) 2.112 37.872 ( 10.924 18.921 -14.791) 26.384 37.872 ( 10.924 18.921 14.791) 26.384 ======================= Grid point 292 (40/48) ======================= q-point: ( 0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 8.286 4.528 -6.196) 11.294 1.551 ( 8.286 4.528 6.196) 11.294 2.049 ( 11.274 19.969 -10.043) 25.034 2.049 ( 11.274 19.969 10.043) 25.034 2.741 ( 3.312 5.860 -4.298) 7.986 2.741 ( 3.312 5.860 4.298) 7.986 3.108 ( 7.037 0.459 -8.266) 10.866 3.108 ( 7.037 0.459 8.266) 10.866 3.258 ( 5.933 8.644 -8.977) 13.803 3.258 ( 5.933 8.644 8.977) 13.803 3.980 ( -2.094 1.887 -5.023) 5.760 3.980 ( -2.094 1.887 5.023) 5.760 4.156 ( 1.668 -4.177 -1.228) 4.662 4.156 ( 1.668 -4.177 1.228) 4.662 4.401 ( -3.449 5.581 -2.074) 6.881 4.401 ( -3.449 5.581 2.074) 6.881 4.491 ( 0.617 1.259 -1.151) 1.814 4.491 ( 0.617 1.259 1.151) 1.814 5.011 ( 6.628 6.088 -11.002) 14.214 5.011 ( 6.628 6.088 11.002) 14.214 5.258 ( 6.229 3.539 -5.428) 8.989 5.258 ( 6.229 3.539 5.428) 8.989 6.264 ( -5.526 -4.748 -0.478) 7.302 6.264 ( -5.526 -4.748 0.478) 7.302 6.391 ( 3.639 0.966 -5.305) 6.505 6.391 ( 3.639 0.966 5.305) 6.505 6.477 ( 5.407 9.597 -0.788) 11.043 6.477 ( 5.407 9.597 0.788) 11.043 6.553 ( 1.335 3.780 -0.089) 4.010 6.553 ( 1.335 3.780 0.089) 4.010 6.971 ( 9.343 10.736 -0.079) 14.232 6.971 ( 9.343 10.736 0.079) 14.232 8.175 ( 7.582 8.084 -9.820) 14.807 8.175 ( 7.582 8.084 9.820) 14.807 8.972 ( 0.937 -1.425 -3.241) 3.662 8.972 ( 0.937 -1.425 3.241) 3.662 17.047 ( -1.293 1.904 -0.766) 2.426 17.047 ( -1.293 1.904 0.766) 2.426 17.406 ( 7.183 5.165 -1.983) 9.066 17.406 ( 7.183 5.165 1.983) 9.066 20.902 ( -2.991 -3.455 -3.251) 5.609 20.902 ( -2.991 -3.455 3.251) 5.609 27.677 ( -4.057 -4.769 -0.316) 6.269 27.677 ( -4.057 -4.769 0.316) 6.269 37.114 ( -2.348 -1.198 -0.438) 2.672 37.114 ( -2.348 -1.198 0.438) 2.672 38.201 ( 9.897 9.998 -12.381) 18.741 38.201 ( 9.897 9.998 12.381) 18.741 ======================= Grid point 294 (41/48) ======================= q-point: ( 0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 9.392 2.780 -6.967) 12.020 1.745 ( 9.392 2.780 6.967) 12.020 2.392 ( 6.103 16.085 -8.695) 19.276 2.392 ( 6.103 16.085 8.695) 19.276 2.727 ( -2.678 -0.783 -3.495) 4.472 2.727 ( -2.678 -0.783 3.495) 4.472 3.193 ( 5.840 -4.804 -8.478) 11.361 3.193 ( 5.840 -4.804 8.478) 11.361 3.460 ( 3.911 4.466 -1.759) 6.192 3.460 ( 3.911 4.466 1.759) 6.192 3.959 ( 0.821 -1.637 -4.083) 4.475 3.959 ( 0.821 -1.637 4.083) 4.475 4.220 ( 3.648 5.674 -7.412) 10.022 4.220 ( 3.648 5.674 7.412) 10.022 4.396 ( -4.214 7.173 -1.992) 8.554 4.396 ( -4.214 7.173 1.992) 8.554 4.529 ( -0.712 5.868 -1.949) 6.224 4.529 ( -0.712 5.868 1.949) 6.224 5.160 ( 5.807 1.921 -12.141) 13.595 5.160 ( 5.807 1.921 12.141) 13.595 5.426 ( 9.079 3.153 -2.074) 9.832 5.426 ( 9.079 3.153 2.074) 9.832 6.105 ( -6.551 -4.490 -2.051) 8.202 6.105 ( -6.551 -4.490 2.051) 8.202 6.365 ( 0.470 -5.705 -5.419) 7.883 6.365 ( 0.470 -5.705 5.419) 7.883 6.580 ( 0.277 3.369 -0.690) 3.450 6.580 ( 0.277 3.369 0.690) 3.450 6.749 ( 3.479 15.879 -0.432) 16.261 6.749 ( 3.479 15.879 0.432) 16.261 7.265 ( 11.447 10.066 -0.065) 15.244 7.265 ( 11.447 10.066 0.065) 15.244 8.326 ( 4.204 2.533 -10.912) 11.965 8.326 ( 4.204 2.533 10.912) 11.965 9.032 ( 6.293 -1.185 -4.699) 7.943 9.032 ( 6.293 -1.185 4.699) 7.943 17.047 ( -1.875 3.675 -0.538) 4.160 17.047 ( -1.875 3.675 0.538) 4.160 17.576 ( 7.475 2.550 -2.603) 8.316 17.576 ( 7.475 2.550 2.603) 8.316 20.836 ( -1.756 -1.695 -1.308) 2.769 20.836 ( -1.756 -1.695 1.308) 2.769 27.560 ( -3.899 -4.076 -0.264) 5.647 27.560 ( -3.899 -4.076 0.264) 5.647 37.059 ( -3.086 -0.196 -0.232) 3.101 37.059 ( -3.086 -0.196 0.232) 3.101 38.419 ( 7.199 4.353 -8.590) 12.023 38.419 ( 7.199 4.353 8.590) 12.023 ======================= Grid point 296 (42/48) ======================= q-point: ( 0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 6.292 2.142 -8.905) 11.112 1.912 ( 6.292 2.142 8.905) 11.112 2.511 ( -0.916 -0.160 -4.524) 4.618 2.511 ( -0.916 -0.160 4.524) 4.618 2.753 ( 0.857 9.091 -2.637) 9.505 2.753 ( 0.857 9.091 2.637) 9.505 3.231 ( 4.794 -5.811 -7.563) 10.675 3.231 ( 4.794 -5.811 7.563) 10.675 3.479 ( -2.005 0.227 -5.479) 5.839 3.479 ( -2.005 0.227 5.479) 5.839 3.966 ( 4.428 -7.000 -3.148) 8.861 3.966 ( 4.428 -7.000 3.148) 8.861 4.332 ( -1.229 9.234 -9.052) 12.989 4.332 ( -1.229 9.234 9.052) 12.989 4.408 ( -2.753 7.691 -4.655) 9.402 4.408 ( -2.753 7.691 4.655) 9.402 4.574 ( -3.074 9.212 -2.288) 9.977 4.574 ( -3.074 9.212 2.288) 9.977 5.252 ( 4.549 -1.416 -10.671) 11.687 5.252 ( 4.549 -1.416 10.671) 11.687 5.607 ( 7.612 1.998 -1.724) 8.056 5.607 ( 7.612 1.998 1.724) 8.056 5.972 ( -4.155 -2.581 -4.411) 6.586 5.972 ( -4.155 -2.581 4.411) 6.586 6.314 ( 0.459 -5.542 -3.991) 6.845 6.314 ( 0.459 -5.542 3.991) 6.845 6.610 ( -0.672 3.205 -0.387) 3.298 6.610 ( -0.672 3.205 0.387) 3.298 6.913 ( -2.157 14.619 -0.398) 14.783 6.913 ( -2.157 14.619 0.398) 14.783 7.521 ( 6.856 7.300 -0.185) 10.016 7.521 ( 6.856 7.300 0.185) 10.016 8.391 ( 2.424 -0.351 -6.578) 7.019 8.391 ( 2.424 -0.351 6.578) 7.019 9.125 ( 7.287 -5.301 -2.818) 9.442 9.125 ( 7.287 -5.301 2.818) 9.442 17.054 ( -2.260 4.666 -0.270) 5.191 17.054 ( -2.260 4.666 0.270) 5.191 17.701 ( 5.308 -0.363 -3.211) 6.214 17.701 ( 5.308 -0.363 3.211) 6.214 20.803 ( -0.767 -0.705 -1.329) 1.689 20.803 ( -0.767 -0.705 1.329) 1.689 27.471 ( -2.206 -2.667 -0.392) 3.484 27.471 ( -2.206 -2.667 0.392) 3.484 37.011 ( -2.679 1.029 -0.349) 2.891 37.011 ( -2.679 1.029 0.349) 2.891 38.544 ( 4.310 0.741 -6.280) 7.653 38.544 ( 4.310 0.741 6.280) 7.653 ======================= Grid point 298 (43/48) ======================= q-point: ( 0.45 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -0.274 0.475 -7.789) 7.809 1.982 ( -0.274 0.475 7.789) 7.809 2.486 ( 2.868 -4.967 -0.226) 5.740 2.486 ( 2.868 -4.967 0.226) 5.740 2.821 ( -5.498 9.523 -2.693) 11.321 2.821 ( -5.498 9.523 2.693) 11.321 3.244 ( 3.648 -6.319 -7.266) 10.298 3.244 ( 3.648 -6.319 7.266) 10.298 3.455 ( -0.461 0.799 -6.961) 7.022 3.455 ( -0.461 0.799 6.961) 7.022 3.969 ( 4.910 -8.504 -3.385) 10.387 3.969 ( 4.910 -8.504 3.385) 10.387 4.360 ( -4.923 8.527 -7.142) 12.164 4.360 ( -4.923 8.527 7.142) 12.164 4.431 ( -3.664 6.346 -8.256) 11.039 4.431 ( -3.664 6.346 8.256) 11.039 4.595 ( -5.519 9.559 -2.285) 11.271 4.595 ( -5.519 9.559 2.285) 11.271 5.286 ( 2.096 -3.631 -9.817) 10.675 5.286 ( 2.096 -3.631 9.817) 10.675 5.689 ( 0.772 -1.337 -1.841) 2.403 5.689 ( 0.772 -1.337 1.841) 2.403 5.922 ( 0.321 -0.556 -5.839) 5.874 5.922 ( 0.321 -0.556 5.839) 5.874 6.286 ( 2.353 -4.076 -3.204) 5.693 6.286 ( 2.353 -4.076 3.204) 5.693 6.620 ( -1.610 2.788 -0.088) 3.220 6.620 ( -1.610 2.788 0.088) 3.220 6.968 ( -7.101 12.299 -0.436) 14.208 6.968 ( -7.101 12.299 0.436) 14.208 7.621 ( -1.642 2.843 -0.246) 3.293 7.621 ( -1.642 2.843 0.246) 3.292 8.410 ( 1.028 -1.781 -0.987) 2.281 8.410 ( 1.028 -1.781 0.987) 2.281 9.163 ( 5.065 -8.773 -1.371) 10.223 9.163 ( 5.065 -8.773 1.371) 10.223 17.058 ( -2.761 4.782 -0.073) 5.523 17.058 ( -2.761 4.782 0.073) 5.523 17.746 ( 1.729 -2.995 -3.477) 4.904 17.746 ( 1.729 -2.995 3.477) 4.904 20.793 ( 0.064 -0.110 -1.672) 1.677 20.793 ( 0.064 -0.110 1.672) 1.677 27.438 ( 0.534 -0.925 -0.477) 1.170 27.438 ( 0.534 -0.925 0.477) 1.170 36.992 ( -1.265 2.191 -0.478) 2.575 36.992 ( -1.265 2.191 0.478) 2.575 38.585 ( 1.010 -1.750 -5.619) 5.971 38.585 ( 1.010 -1.750 5.619) 5.971 ======================= Grid point 316 (44/48) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 4.061 7.034 -1.359) 8.235 1.667 ( 4.061 7.034 1.359) 8.235 2.437 ( 10.112 17.514 -6.151) 21.138 2.437 ( 10.112 17.514 6.151) 21.138 2.759 ( -1.821 -3.154 -5.904) 6.937 2.759 ( -1.821 -3.154 5.904) 6.937 3.088 ( -0.547 -0.948 -3.955) 4.104 3.088 ( -0.547 -0.948 3.955) 4.104 3.446 ( 4.154 7.195 -1.139) 8.386 3.446 ( 4.154 7.195 1.139) 8.386 3.947 ( -2.790 -4.832 -0.248) 5.585 3.947 ( -2.790 -4.832 0.248) 5.585 4.220 ( 5.460 9.456 -8.325) 13.731 4.220 ( 5.460 9.456 8.325) 13.731 4.482 ( 1.283 2.223 -2.476) 3.566 4.482 ( 1.283 2.223 2.476) 3.566 4.579 ( 4.327 7.495 -1.248) 8.743 4.579 ( 4.327 7.495 1.248) 8.743 5.111 ( 2.124 3.679 -11.255) 12.030 5.111 ( 2.124 3.679 11.255) 12.030 5.347 ( 3.386 5.864 -1.860) 7.022 5.347 ( 3.386 5.864 1.860) 7.022 6.148 ( -3.752 -6.498 -0.335) 7.511 6.148 ( -3.752 -6.498 0.335) 7.511 6.322 ( -2.271 -3.933 -6.951) 8.303 6.322 ( -2.271 -3.933 6.951) 8.303 6.599 ( 1.661 2.877 -0.973) 3.462 6.599 ( 1.661 2.877 0.973) 3.462 6.818 ( 9.876 17.106 -0.738) 19.766 6.818 ( 9.876 17.106 0.738) 19.766 7.209 ( 7.384 12.789 -0.362) 14.772 7.209 ( 7.384 12.789 0.362) 14.772 8.299 ( 2.410 4.174 -11.021) 12.029 8.299 ( 2.410 4.174 11.021) 12.029 8.960 ( -0.053 -0.091 -4.091) 4.092 8.960 ( -0.053 -0.091 4.091) 4.092 17.097 ( 1.584 2.744 -1.005) 3.324 17.097 ( 1.584 2.744 1.005) 3.324 17.510 ( 2.942 5.096 -2.437) 6.369 17.510 ( 2.942 5.096 2.437) 6.369 20.843 ( -1.351 -2.339 -1.345) 3.018 20.843 ( -1.351 -2.339 1.345) 3.018 27.574 ( -3.008 -5.209 -0.153) 6.017 27.574 ( -3.008 -5.209 0.153) 6.017 37.090 ( -0.738 -1.278 -0.586) 1.588 37.090 ( -0.738 -1.278 0.586) 1.588 38.372 ( 4.038 6.995 -8.254) 11.548 38.372 ( 4.038 6.995 8.254) 11.548 ======================= Grid point 318 (45/48) ======================= q-point: ( 0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 6.518 5.310 -4.194) 9.395 1.824 ( 6.518 5.310 4.194) 9.395 2.584 ( -6.105 -1.875 -6.088) 8.823 2.584 ( -6.105 -1.875 6.088) 8.823 2.798 ( 6.178 11.953 -1.838) 13.580 2.798 ( 6.178 11.953 1.838) 13.580 3.086 ( 3.416 -4.948 -4.532) 7.529 3.086 ( 3.416 -4.948 4.532) 7.529 3.514 ( -0.694 1.317 -2.816) 3.186 3.514 ( -0.694 1.317 2.816) 3.186 3.856 ( -0.252 -6.835 -4.630) 8.260 3.856 ( -0.252 -6.835 4.630) 8.260 4.405 ( 3.083 9.247 -10.981) 14.684 4.405 ( 3.083 9.247 10.981) 14.684 4.527 ( -0.796 6.305 -1.842) 6.617 4.527 ( -0.796 6.305 1.842) 6.617 4.737 ( 0.442 13.568 -1.114) 13.620 4.737 ( 0.442 13.568 1.114) 13.620 5.161 ( 2.892 -1.513 -8.381) 8.994 5.161 ( 2.892 -1.513 8.381) 8.994 5.489 ( 7.087 3.165 -0.874) 7.810 5.489 ( 7.087 3.165 0.874) 7.810 6.022 ( -4.455 -3.765 -2.160) 6.220 6.022 ( -4.455 -3.765 2.160) 6.220 6.251 ( -0.455 -5.442 -6.039) 8.142 6.251 ( -0.455 -5.442 6.039) 8.142 6.648 ( 0.464 3.154 -1.059) 3.359 6.648 ( 0.464 3.154 1.059) 3.359 7.110 ( 2.031 18.767 -0.658) 18.888 7.110 ( 2.031 18.767 0.658) 18.888 7.475 ( 8.798 11.082 -0.484) 14.158 7.475 ( 8.798 11.082 0.484) 14.158 8.351 ( 1.530 0.076 -8.276) 8.416 8.351 ( 1.530 0.076 8.276) 8.416 8.951 ( 2.878 -7.152 -2.746) 8.184 8.951 ( 2.878 -7.152 2.746) 8.184 17.149 ( -0.858 6.077 -0.850) 6.196 17.149 ( -0.858 6.077 0.850) 6.196 17.602 ( 4.434 -0.023 -2.867) 5.280 17.602 ( 4.434 -0.023 2.867) 5.280 20.808 ( -0.796 -1.095 -0.491) 1.440 20.808 ( -0.796 -1.095 0.491) 1.440 27.479 ( -2.436 -3.832 -0.156) 4.544 27.479 ( -2.436 -3.832 0.156) 4.544 37.064 ( -1.736 0.580 -0.716) 1.965 37.064 ( -1.736 0.580 0.716) 1.965 38.483 ( 3.534 2.106 -4.780) 6.307 38.483 ( 3.534 2.106 4.780) 6.307 ======================= Grid point 320 (46/48) ======================= q-point: ( 0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 3.838 3.496 -8.652) 10.090 1.970 ( 3.838 3.496 8.652) 10.090 2.444 ( -3.544 -4.340 -3.145) 6.425 2.444 ( -3.544 -4.340 3.145) 6.425 2.981 ( -0.306 10.832 -6.787) 12.786 2.981 ( -0.306 10.832 6.787) 12.786 3.100 ( 4.400 -5.952 -8.342) 11.152 3.100 ( 4.400 -5.952 8.342) 11.152 3.484 ( -2.326 0.464 -5.742) 6.213 3.484 ( -2.326 0.464 5.742) 6.213 3.809 ( 3.487 -8.310 -5.964) 10.807 3.809 ( 3.487 -8.310 5.964) 10.807 4.499 ( -1.660 7.701 -10.790) 13.360 4.499 ( -1.660 7.701 10.790) 13.360 4.565 ( -3.120 7.257 -2.367) 8.246 4.565 ( -3.120 7.257 2.367) 8.246 4.834 ( -5.472 14.127 -0.309) 15.153 4.834 ( -5.472 14.127 0.309) 15.153 5.192 ( 3.370 -3.632 -6.067) 7.833 5.192 ( 3.370 -3.632 6.067) 7.833 5.620 ( 5.482 -1.071 -0.223) 5.590 5.620 ( 5.482 -1.071 0.223) 5.590 5.931 ( -2.493 -1.379 -3.619) 4.606 5.931 ( -2.493 -1.379 3.619) 4.606 6.204 ( 1.407 -5.101 -5.159) 7.391 6.204 ( 1.407 -5.101 5.159) 7.391 6.675 ( -0.911 3.015 -0.854) 3.263 6.675 ( -0.911 3.015 0.854) 3.263 7.256 ( -6.052 17.588 -0.773) 18.616 7.256 ( -6.052 17.588 0.773) 18.616 7.684 ( 1.492 9.877 -0.412) 9.998 7.684 ( 1.492 9.877 0.412) 9.998 8.365 ( 1.428 -1.898 -3.379) 4.130 8.365 ( 1.428 -1.898 3.379) 4.130 8.923 ( 7.053 -14.599 -1.095) 16.250 8.923 ( 7.053 -14.599 1.095) 16.250 17.182 ( -3.409 7.757 -0.535) 8.490 17.182 ( -3.409 7.757 0.535) 8.490 17.655 ( 3.984 -4.121 -3.174) 6.552 17.655 ( 3.984 -4.121 3.174) 6.552 20.792 ( -0.212 -0.384 -1.052) 1.140 20.792 ( -0.212 -0.384 1.052) 1.140 27.422 ( -0.526 -2.115 -0.316) 2.202 27.422 ( -0.526 -2.115 0.316) 2.202 37.046 ( -1.820 2.117 -0.743) 2.889 37.046 ( -1.820 2.117 0.743) 2.889 38.538 ( 2.188 -1.038 -3.191) 4.006 38.538 ( 2.188 -1.038 3.191) 4.006 ======================= Grid point 340 (47/48) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 3.666 6.351 -8.030) 10.875 1.948 ( 3.666 6.351 8.030) 10.875 2.469 ( -3.987 -6.905 -4.811) 9.312 2.469 ( -3.987 -6.905 4.811) 9.312 3.006 ( -0.999 -1.730 -4.552) 4.971 3.006 ( -0.999 -1.730 4.552) 4.971 3.053 ( 5.758 9.974 -3.544) 12.050 3.053 ( 5.758 9.974 3.544) 12.050 3.522 ( -0.178 -0.309 -3.707) 3.724 3.522 ( -0.178 -0.309 3.707) 3.724 3.719 ( -3.574 -6.190 -6.519) 9.674 3.719 ( -3.574 -6.190 6.519) 9.674 4.554 ( 3.372 5.840 -9.991) 12.054 4.554 ( 3.372 5.840 9.991) 12.054 4.643 ( 2.624 4.545 -1.251) 5.396 4.643 ( 2.624 4.545 1.251) 5.396 4.965 ( 3.321 5.752 -2.601) 7.133 4.965 ( 3.321 5.752 2.601) 7.133 5.145 ( 1.290 2.234 -1.675) 3.076 5.145 ( 1.290 2.234 1.675) 3.076 5.542 ( 1.055 1.828 -1.473) 2.574 5.542 ( 1.055 1.828 1.473) 2.574 5.955 ( -1.637 -2.835 -1.288) 3.518 5.955 ( -1.637 -2.835 1.288) 3.518 6.159 ( -1.968 -3.409 -6.675) 7.750 6.159 ( -1.968 -3.409 6.675) 7.750 6.700 ( 1.109 1.921 -1.079) 2.467 6.700 ( 1.109 1.921 1.079) 2.467 7.414 ( 5.577 9.659 -0.335) 11.159 7.414 ( 5.577 9.659 0.335) 11.159 7.742 ( 9.127 15.809 -0.770) 18.271 7.742 ( 9.127 15.809 0.770) 18.271 8.340 ( -0.448 -0.775 -4.549) 4.636 8.340 ( -0.448 -0.775 4.549) 4.636 8.752 ( -6.905 -11.959 -0.863) 13.836 8.752 ( -6.905 -11.959 0.863) 13.836 17.273 ( 3.335 5.777 -1.092) 6.759 17.273 ( 3.335 5.777 1.092) 6.759 17.579 ( -1.181 -2.046 -3.068) 3.872 17.579 ( -1.181 -2.046 3.068) 3.872 20.792 ( -0.287 -0.498 -0.392) 0.696 20.792 ( -0.287 -0.498 0.392) 0.696 27.416 ( -1.337 -2.315 -0.132) 2.677 27.416 ( -1.337 -2.315 0.132) 2.677 37.076 ( 0.279 0.484 -1.480) 1.582 37.076 ( 0.279 0.484 1.480) 1.582 38.510 ( 0.430 0.744 -1.542) 1.765 38.510 ( 0.430 0.744 1.542) 1.765 ======================= Grid point 342 (48/48) ======================= q-point: ( 0.36 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -0.992 1.719 -13.473) 13.619 2.029 ( -0.992 1.719 13.473) 13.619 2.381 ( 0.894 -1.548 -1.003) 2.049 2.381 ( 0.894 -1.548 1.003) 2.049 2.982 ( 1.809 -3.133 -0.474) 3.649 2.982 ( 1.809 -3.133 0.474) 3.649 3.176 ( -3.132 5.426 -0.296) 6.272 3.176 ( -3.132 5.426 0.296) 6.272 3.513 ( -1.594 2.761 -7.451) 8.105 3.513 ( -1.594 2.761 7.451) 8.105 3.647 ( 4.091 -7.085 -6.345) 10.353 3.647 ( 4.091 -7.085 6.345) 10.353 4.623 ( -2.091 3.622 -12.183) 12.881 4.623 ( -2.091 3.622 12.183) 12.881 4.687 ( -2.557 4.429 -0.018) 5.115 4.687 ( -2.557 4.429 0.018) 5.115 4.987 ( 0.267 -0.463 -3.438) 3.479 4.987 ( 0.267 -0.463 3.438) 3.479 5.206 ( -3.360 5.820 -0.837) 6.772 5.206 ( -3.360 5.820 0.837) 6.772 5.559 ( 2.315 -4.010 -1.095) 4.758 5.559 ( 2.315 -4.010 1.095) 4.758 5.922 ( -0.136 0.236 -1.304) 1.332 5.922 ( -0.136 0.236 1.304) 1.332 6.124 ( 1.410 -2.443 -6.902) 7.456 6.124 ( 1.410 -2.443 6.902) 7.456 6.720 ( -0.713 1.235 -1.008) 1.746 6.720 ( -0.713 1.235 1.008) 1.746 7.503 ( -3.283 5.686 -0.225) 6.569 7.503 ( -3.283 5.686 0.225) 6.569 7.964 ( -9.348 16.192 -0.523) 18.704 7.964 ( -9.348 16.192 0.523) 18.704 8.331 ( 0.649 -1.124 -1.219) 1.781 8.331 ( 0.649 -1.124 1.219) 1.781 8.580 ( 9.766 -16.915 -0.275) 19.533 8.580 ( 9.766 -16.915 0.275) 19.533 17.343 ( -4.240 7.344 -0.808) 8.518 17.343 ( -4.240 7.344 0.808) 8.518 17.547 ( 3.417 -5.919 -3.197) 7.546 17.547 ( 3.417 -5.919 3.197) 7.546 20.787 ( 0.065 -0.113 -0.434) 0.453 20.787 ( 0.065 -0.113 0.434) 0.453 27.392 ( 0.465 -0.805 -0.135) 0.939 27.392 ( 0.465 -0.805 0.135) 0.939 37.081 ( -0.618 1.070 -1.838) 2.215 37.081 ( -0.618 1.070 1.838) 2.215 38.517 ( 0.415 -0.719 -0.640) 1.048 38.517 ( 0.415 -0.719 0.640) 1.048 =================== 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 3/23232 10.0 2248.620 2248.620 2049.068 0.000 -0.000 -0.000 3/23232 20.0 325.549 325.549 283.943 0.000 -0.000 -0.000 3/23232 30.0 102.486 102.486 88.595 0.000 -0.000 -0.000 3/23232 40.0 48.355 48.355 42.094 0.000 0.000 -0.000 3/23232 50.0 28.669 28.669 25.274 0.000 0.000 -0.000 3/23232 60.0 19.583 19.583 17.447 0.000 0.000 -0.000 3/23232 70.0 14.673 14.673 13.155 0.000 0.000 -0.000 3/23232 80.0 11.702 11.702 10.516 0.000 0.000 -0.000 3/23232 90.0 9.747 9.747 8.755 0.000 0.000 -0.000 3/23232 100.0 8.373 8.373 7.504 0.000 0.000 -0.000 3/23232 110.0 7.359 7.359 6.573 0.000 0.000 -0.000 3/23232 120.0 6.579 6.579 5.854 0.000 0.000 -0.000 3/23232 130.0 5.961 5.961 5.282 0.000 0.000 -0.000 3/23232 140.0 5.457 5.457 4.816 0.000 0.000 -0.000 3/23232 150.0 5.039 5.039 4.429 0.000 0.000 -0.000 3/23232 160.0 4.686 4.686 4.102 0.000 0.000 -0.000 3/23232 170.0 4.383 4.383 3.822 0.000 0.000 -0.000 3/23232 180.0 4.121 4.121 3.579 0.000 0.000 -0.000 3/23232 190.0 3.891 3.891 3.367 0.000 0.000 -0.000 3/23232 200.0 3.687 3.687 3.179 0.000 0.000 -0.000 3/23232 210.0 3.505 3.505 3.012 0.000 0.000 -0.000 3/23232 220.0 3.342 3.342 2.863 0.000 0.000 -0.000 3/23232 230.0 3.195 3.195 2.728 0.000 0.000 -0.000 3/23232 240.0 3.062 3.062 2.606 0.000 0.000 -0.000 3/23232 250.0 2.940 2.940 2.494 0.000 0.000 -0.000 3/23232 260.0 2.828 2.828 2.392 0.000 0.000 -0.000 3/23232 270.0 2.725 2.725 2.299 0.000 0.000 -0.000 3/23232 280.0 2.630 2.630 2.213 0.000 0.000 -0.000 3/23232 290.0 2.543 2.543 2.133 0.000 0.000 -0.000 3/23232 300.0 2.461 2.461 2.059 0.000 0.000 -0.000 3/23232 310.0 2.385 2.385 1.990 0.000 0.000 -0.000 3/23232 320.0 2.314 2.314 1.926 0.000 0.000 -0.000 3/23232 330.0 2.247 2.247 1.866 0.000 0.000 -0.000 3/23232 340.0 2.184 2.184 1.809 0.000 0.000 -0.000 3/23232 350.0 2.126 2.126 1.756 0.000 0.000 -0.000 3/23232 360.0 2.070 2.070 1.707 0.000 0.000 -0.000 3/23232 370.0 2.018 2.018 1.660 0.000 0.000 -0.000 3/23232 380.0 1.968 1.968 1.615 0.000 0.000 -0.000 3/23232 390.0 1.921 1.921 1.573 0.000 0.000 -0.000 3/23232 400.0 1.877 1.877 1.534 0.000 0.000 -0.000 3/23232 410.0 1.835 1.835 1.496 0.000 0.000 -0.000 3/23232 420.0 1.794 1.794 1.460 0.000 0.000 -0.000 3/23232 430.0 1.756 1.756 1.426 0.000 0.000 -0.000 3/23232 440.0 1.719 1.719 1.394 0.000 0.000 -0.000 3/23232 450.0 1.684 1.684 1.363 0.000 0.000 -0.000 3/23232 460.0 1.651 1.651 1.333 0.000 0.000 -0.000 3/23232 470.0 1.619 1.619 1.305 0.000 0.000 -0.000 3/23232 480.0 1.588 1.588 1.278 0.000 0.000 -0.000 3/23232 490.0 1.559 1.559 1.252 0.000 0.000 -0.000 3/23232 500.0 1.531 1.531 1.227 0.000 0.000 -0.000 3/23232 510.0 1.503 1.503 1.203 0.000 0.000 -0.000 3/23232 520.0 1.477 1.477 1.180 0.000 0.000 -0.000 3/23232 530.0 1.452 1.452 1.158 0.000 0.000 -0.000 3/23232 540.0 1.428 1.428 1.137 0.000 0.000 -0.000 3/23232 550.0 1.405 1.405 1.117 0.000 0.000 -0.000 3/23232 560.0 1.382 1.382 1.097 0.000 0.000 -0.000 3/23232 570.0 1.360 1.360 1.078 0.000 0.000 -0.000 3/23232 580.0 1.339 1.339 1.060 0.000 0.000 -0.000 3/23232 590.0 1.319 1.319 1.042 0.000 0.000 -0.000 3/23232 600.0 1.299 1.299 1.025 0.000 0.000 -0.000 3/23232 610.0 1.280 1.280 1.009 0.000 0.000 -0.000 3/23232 620.0 1.262 1.262 0.993 0.000 0.000 -0.000 3/23232 630.0 1.244 1.244 0.977 0.000 0.000 -0.000 3/23232 640.0 1.227 1.227 0.962 0.000 0.000 -0.000 3/23232 650.0 1.210 1.210 0.948 0.000 0.000 -0.000 3/23232 660.0 1.194 1.194 0.934 0.000 0.000 -0.000 3/23232 670.0 1.178 1.178 0.920 0.000 0.000 -0.000 3/23232 680.0 1.163 1.163 0.907 0.000 0.000 -0.000 3/23232 690.0 1.148 1.148 0.894 0.000 0.000 -0.000 3/23232 700.0 1.133 1.133 0.882 0.000 0.000 -0.000 3/23232 710.0 1.119 1.119 0.870 0.000 0.000 -0.000 3/23232 720.0 1.106 1.106 0.858 0.000 0.000 -0.000 3/23232 730.0 1.092 1.092 0.847 0.000 0.000 -0.000 3/23232 740.0 1.079 1.079 0.836 0.000 0.000 -0.000 3/23232 750.0 1.067 1.067 0.825 0.000 0.000 -0.000 3/23232 760.0 1.054 1.054 0.814 0.000 0.000 -0.000 3/23232 770.0 1.042 1.042 0.804 0.000 0.000 -0.000 3/23232 780.0 1.031 1.031 0.794 0.000 0.000 -0.000 3/23232 790.0 1.019 1.019 0.784 0.000 0.000 -0.000 3/23232 800.0 1.008 1.008 0.775 0.000 0.000 -0.000 3/23232 810.0 0.997 0.997 0.766 0.000 0.000 -0.000 3/23232 820.0 0.986 0.986 0.757 0.000 0.000 -0.000 3/23232 830.0 0.976 0.976 0.748 0.000 0.000 -0.000 3/23232 840.0 0.966 0.966 0.739 0.000 0.000 -0.000 3/23232 850.0 0.956 0.956 0.731 0.000 0.000 -0.000 3/23232 860.0 0.946 0.946 0.723 0.000 0.000 -0.000 3/23232 870.0 0.937 0.937 0.715 0.000 0.000 -0.000 3/23232 880.0 0.927 0.927 0.707 0.000 0.000 -0.000 3/23232 890.0 0.918 0.918 0.699 0.000 0.000 -0.000 3/23232 900.0 0.910 0.910 0.692 0.000 0.000 -0.000 3/23232 910.0 0.901 0.901 0.685 0.000 0.000 -0.000 3/23232 920.0 0.892 0.892 0.677 0.000 0.000 -0.000 3/23232 930.0 0.884 0.884 0.670 0.000 0.000 -0.000 3/23232 940.0 0.876 0.876 0.664 0.000 0.000 -0.000 3/23232 950.0 0.868 0.868 0.657 0.000 0.000 -0.000 3/23232 960.0 0.860 0.860 0.650 0.000 0.000 -0.000 3/23232 970.0 0.852 0.852 0.644 0.000 0.000 -0.000 3/23232 980.0 0.845 0.845 0.638 0.000 0.000 -0.000 3/23232 990.0 0.837 0.837 0.631 0.000 0.000 -0.000 3/23232 1000.0 0.830 0.830 0.625 0.000 0.000 -0.000 3/23232 Thermal conductivity related properties were written into "kappa-m11114.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:29:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|