----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:15:19]------------------------- 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: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.080163805000000 4.080163805000000 5.609326770000000 b 4.080163805000000 -4.080163805000000 5.609326770000000 c 4.080163805000000 4.080163805000000 -5.609326770000000 Atomic positions (fractional): *1 Ba 0.19318574731438 0.19318574731438 0.00000000000000 137.327 2 Ba 0.80681425268562 0.80681425268562 0.00000000000000 137.327 *3 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 4 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 *5 Zr 0.63805336412931 0.21492380561721 0.85297716974653 91.224 6 Zr 0.78507619438278 0.63805336412931 0.42312955851210 91.224 7 Zr 0.36194663587069 0.78507619438278 0.14702283025347 91.224 8 Zr 0.21492380561721 0.36194663587069 0.57687044148790 91.224 *9 F 0.81123165693099 0.53285107847723 0.13381031969665 18.998 *10 F 0.81161026338306 0.88255102999781 0.69416129338087 18.998 *11 F 0.05371832774991 0.84064933538822 0.56570146457605 18.998 12 F 0.15935066461178 0.72505212918784 0.21306899236170 18.998 13 F 0.53285107847723 0.39904075878058 0.72161942154624 18.998 14 F 0.67742133723434 0.81123165693099 0.27838057845376 18.998 15 F 0.48801686317386 0.05371832774991 0.21306899236170 18.998 16 F 0.60095924121942 0.32257866276566 0.13381031969665 18.998 17 F 0.51198313682614 0.94628167225009 0.78693100763830 18.998 18 F 0.11744897000219 0.81161026338306 0.92905923338524 18.998 *19 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 20 F 0.88255102999781 0.18838973661694 0.07094076661476 18.998 21 F 0.94628167225009 0.15935066461178 0.43429853542395 18.998 22 F 0.46714892152277 0.60095924121942 0.27838057845376 18.998 23 F 0.39904075878058 0.67742133723434 0.86618968030335 18.998 24 F 0.18876834306901 0.46714892152277 0.86618968030335 18.998 25 F 0.32257866276566 0.18876834306901 0.72161942154624 18.998 26 F 0.84064933538822 0.27494787081216 0.78693100763830 18.998 27 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 28 F 0.72505212918784 0.51198313682614 0.56570146457605 18.998 29 F 0.18838973661694 0.11744897000219 0.30583870661913 18.998 30 F 0.27494787081216 0.48801686317386 0.43429853542395 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.160327610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.160327610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.218653540000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.19318574731438 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.80681425268562 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.69318574731438 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.30681425268562 137.327 > 2 *5 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 3 6 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 4 7 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 3 8 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 4 *9 Zr 0.21492380561721 0.63805336412931 0.00000000000000 91.224 > 5 10 Zr 0.13805336412931 0.28507619438278 0.50000000000000 91.224 > 6 11 Zr 0.28507619438278 0.86194663587069 0.50000000000000 91.224 > 7 12 Zr 0.36194663587069 0.21492380561721 0.00000000000000 91.224 > 8 13 Zr 0.71492380561722 0.13805336412931 0.50000000000000 91.224 > 5 14 Zr 0.63805336412931 0.78507619438278 0.00000000000000 91.224 > 6 15 Zr 0.78507619438278 0.36194663587069 0.00000000000000 91.224 > 7 16 Zr 0.86194663587069 0.71492380561722 0.50000000000000 91.224 > 8 *17 F 0.92771487062144 0.20609544907520 0.60513620785579 18.998 > 9 *18 F 0.38255102999781 0.31161026338306 0.50000000000000 18.998 > 10 *19 F 0.17631623610718 0.38938522846888 0.66433309928104 18.998 > 11 20 F 0.88938522846888 0.32368376389282 0.83566690071896 18.998 > 12 21 F 0.29390455092480 0.42771487062144 0.10513620785579 18.998 > 13 22 F 0.20609544907520 0.07228512937856 0.60513620785579 18.998 > 14 23 F 0.38938522846888 0.82368376389282 0.66433309928104 18.998 > 15 24 F 0.92771487062144 0.20609544907520 0.39486379214421 18.998 > 16 25 F 0.11061477153113 0.67631623610718 0.83566690071896 18.998 > 17 26 F 0.81161026338306 0.11744897000219 0.00000000000000 18.998 > 18 *27 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 19 28 F 0.68838973661694 0.38255102999781 0.50000000000000 18.998 > 20 29 F 0.32368376389282 0.11061477153113 0.83566690071896 18.998 > 21 30 F 0.20609544907520 0.07228512937856 0.39486379214421 18.998 > 22 31 F 0.57228512937856 0.29390455092480 0.10513620785579 18.998 > 23 32 F 0.57228512937856 0.29390455092480 0.89486379214421 18.998 > 24 33 F 0.29390455092480 0.42771487062144 0.89486379214421 18.998 > 25 34 F 0.61061477153112 0.17631623610718 0.66433309928104 18.998 > 26 35 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 27 36 F 0.67631623610718 0.88938522846888 0.83566690071896 18.998 > 28 37 F 0.11744897000219 0.18838973661694 0.00000000000000 18.998 > 29 38 F 0.82368376389282 0.61061477153112 0.66433309928104 18.998 > 30 39 F 0.42771487062144 0.70609544907520 0.10513620785579 18.998 > 9 40 F 0.88255102999781 0.81161026338306 0.00000000000000 18.998 > 10 41 F 0.67631623610718 0.88938522846888 0.16433309928104 18.998 > 11 42 F 0.38938522846888 0.82368376389282 0.33566690071896 18.998 > 12 43 F 0.79390455092480 0.92771487062144 0.60513620785579 18.998 > 13 44 F 0.70609544907520 0.57228512937856 0.10513620785579 18.998 > 14 45 F 0.88938522846888 0.32368376389282 0.16433309928104 18.998 > 15 46 F 0.42771487062144 0.70609544907520 0.89486379214421 18.998 > 16 47 F 0.61061477153112 0.17631623610718 0.33566690071896 18.998 > 17 48 F 0.31161026338306 0.61744897000219 0.50000000000000 18.998 > 18 49 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 19 50 F 0.18838973661694 0.88255102999781 0.00000000000000 18.998 > 20 51 F 0.82368376389282 0.61061477153112 0.33566690071896 18.998 > 21 52 F 0.70609544907520 0.57228512937856 0.89486379214421 18.998 > 22 53 F 0.07228512937856 0.79390455092480 0.60513620785579 18.998 > 23 54 F 0.07228512937856 0.79390455092480 0.39486379214421 18.998 > 24 55 F 0.79390455092480 0.92771487062144 0.39486379214421 18.998 > 25 56 F 0.11061477153113 0.67631623610718 0.16433309928104 18.998 > 26 57 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 27 58 F 0.17631623610718 0.38938522846888 0.33566690071896 18.998 > 28 59 F 0.61744897000219 0.68838973661694 0.50000000000000 18.998 > 29 60 F 0.32368376389282 0.11061477153113 0.16433309928104 18.998 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.160327610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.160327610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.218653540000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.19318574731438 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.80681425268562 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.69318574731438 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.30681425268562 137.327 > 2 *5 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 3 6 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 4 7 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 3 8 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 4 *9 Zr 0.21492380561721 0.63805336412931 0.00000000000000 91.224 > 5 10 Zr 0.13805336412931 0.28507619438278 0.50000000000000 91.224 > 6 11 Zr 0.28507619438278 0.86194663587069 0.50000000000000 91.224 > 7 12 Zr 0.36194663587069 0.21492380561721 0.00000000000000 91.224 > 8 13 Zr 0.71492380561722 0.13805336412931 0.50000000000000 91.224 > 5 14 Zr 0.63805336412931 0.78507619438278 0.00000000000000 91.224 > 6 15 Zr 0.78507619438278 0.36194663587069 0.00000000000000 91.224 > 7 16 Zr 0.86194663587069 0.71492380561722 0.50000000000000 91.224 > 8 *17 F 0.92771487062144 0.20609544907520 0.60513620785579 18.998 > 9 *18 F 0.38255102999781 0.31161026338306 0.50000000000000 18.998 > 10 *19 F 0.17631623610718 0.38938522846888 0.66433309928104 18.998 > 11 20 F 0.88938522846888 0.32368376389282 0.83566690071896 18.998 > 12 21 F 0.29390455092480 0.42771487062144 0.10513620785579 18.998 > 13 22 F 0.20609544907520 0.07228512937856 0.60513620785579 18.998 > 14 23 F 0.38938522846888 0.82368376389282 0.66433309928104 18.998 > 15 24 F 0.92771487062144 0.20609544907520 0.39486379214421 18.998 > 16 25 F 0.11061477153113 0.67631623610718 0.83566690071896 18.998 > 17 26 F 0.81161026338306 0.11744897000219 0.00000000000000 18.998 > 18 *27 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 19 28 F 0.68838973661694 0.38255102999781 0.50000000000000 18.998 > 20 29 F 0.32368376389282 0.11061477153113 0.83566690071896 18.998 > 21 30 F 0.20609544907520 0.07228512937856 0.39486379214421 18.998 > 22 31 F 0.57228512937856 0.29390455092480 0.10513620785579 18.998 > 23 32 F 0.57228512937856 0.29390455092480 0.89486379214421 18.998 > 24 33 F 0.29390455092480 0.42771487062144 0.89486379214421 18.998 > 25 34 F 0.61061477153112 0.17631623610718 0.66433309928104 18.998 > 26 35 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 27 36 F 0.67631623610718 0.88938522846888 0.83566690071896 18.998 > 28 37 F 0.11744897000219 0.18838973661694 0.00000000000000 18.998 > 29 38 F 0.82368376389282 0.61061477153112 0.66433309928104 18.998 > 30 39 F 0.42771487062144 0.70609544907520 0.10513620785579 18.998 > 9 40 F 0.88255102999781 0.81161026338306 0.00000000000000 18.998 > 10 41 F 0.67631623610718 0.88938522846888 0.16433309928104 18.998 > 11 42 F 0.38938522846888 0.82368376389282 0.33566690071896 18.998 > 12 43 F 0.79390455092480 0.92771487062144 0.60513620785579 18.998 > 13 44 F 0.70609544907520 0.57228512937856 0.10513620785579 18.998 > 14 45 F 0.88938522846888 0.32368376389282 0.16433309928104 18.998 > 15 46 F 0.42771487062144 0.70609544907520 0.89486379214421 18.998 > 16 47 F 0.61061477153112 0.17631623610718 0.33566690071896 18.998 > 17 48 F 0.31161026338306 0.61744897000219 0.50000000000000 18.998 > 18 49 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 19 50 F 0.18838973661694 0.88255102999781 0.00000000000000 18.998 > 20 51 F 0.82368376389282 0.61061477153112 0.33566690071896 18.998 > 21 52 F 0.70609544907520 0.57228512937856 0.89486379214421 18.998 > 22 53 F 0.07228512937856 0.79390455092480 0.60513620785579 18.998 > 23 54 F 0.07228512937856 0.79390455092480 0.39486379214421 18.998 > 24 55 F 0.79390455092480 0.92771487062144 0.39486379214421 18.998 > 25 56 F 0.11061477153113 0.67631623610718 0.16433309928104 18.998 > 26 57 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 27 58 F 0.17631623610718 0.38938522846888 0.33566690071896 18.998 > 28 59 F 0.61744897000219 0.68838973661694 0.50000000000000 18.998 > 29 60 F 0.32368376389282 0.11061477153113 0.16433309928104 18.998 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6886273 0.0000002 0.0000000 -0.0000002 2.6886273 0.0000000 0.0000000 0.0000000 2.6016913 -------------------------- Born effective charges -------------------------- 1 Ba 2.6431396 0.0411316 0.0000000 -0.0411316 2.6431396 0.0000000 0.0000000 0.0000000 3.0353440 2 Ba 2.6431396 0.0411316 0.0000000 -0.0411316 2.6431396 0.0000000 0.0000000 0.0000000 3.0353440 3 Li 1.0779834 0.0586726 0.0000000 -0.0586726 1.0779834 0.0000000 0.0000000 0.0000000 1.3246009 4 Li 1.0779834 0.0586726 0.0000000 -0.0586726 1.0779834 0.0000000 0.0000000 0.0000000 1.3246009 5 Zr 5.1053369 -0.0458997 0.0000000 0.0479935 5.0023634 0.0000000 0.0000000 0.0000000 4.0501704 6 Zr 5.0023634 -0.0479935 0.0000000 0.0458997 5.1053369 0.0000000 0.0000000 0.0000000 4.0501704 7 Zr 5.1053369 -0.0458997 0.0000000 0.0479935 5.0023634 0.0000000 0.0000000 0.0000000 4.0501704 8 Zr 5.0023634 -0.0479935 0.0000000 0.0458997 5.1053369 0.0000000 0.0000000 0.0000000 4.0501704 9 F -1.7540119 -0.3488168 -0.0466065 -0.3566760 -0.8843992 0.1123392 -0.0617369 0.0743062 -1.0577809 10 F -1.9536665 -0.2185659 0.0000000 -0.2224430 -0.9072608 0.0000000 0.0000000 0.0000000 -0.7980501 11 F -1.0088001 -0.1533827 -0.1858538 -0.1321670 -0.9627375 -0.4037745 -0.1125846 -0.4441868 -1.5169505 12 F -0.9627375 0.1321670 0.4037745 0.1533827 -1.0088001 -0.1858538 0.4441868 -0.1125846 -1.5169505 13 F -0.8843992 0.3566760 -0.1123392 0.3488168 -1.7540119 -0.0466065 -0.0743062 -0.0617369 -1.0577809 14 F -0.8843992 0.3566760 0.1123392 0.3488168 -1.7540119 0.0466065 0.0743062 0.0617369 -1.0577809 15 F -0.9627375 0.1321670 -0.4037745 0.1533827 -1.0088001 0.1858538 -0.4441868 0.1125846 -1.5169505 16 F -1.7540119 -0.3488168 0.0466065 -0.3566760 -0.8843992 -0.1123392 0.0617369 -0.0743062 -1.0577809 17 F -0.9627375 0.1321670 -0.4037745 0.1533827 -1.0088001 0.1858538 -0.4441868 0.1125846 -1.5169505 18 F -0.9072608 0.2224430 0.0000000 0.2185659 -1.9536665 0.0000000 0.0000000 0.0000000 -0.7980501 19 F -2.2340390 -0.9328403 0.0000000 -0.9666897 -1.2619582 0.0000000 0.0000000 0.0000000 -0.5652601 20 F -0.9072608 0.2224430 0.0000000 0.2185659 -1.9536665 0.0000000 0.0000000 0.0000000 -0.7980501 21 F -1.0088001 -0.1533827 -0.1858538 -0.1321670 -0.9627375 -0.4037745 -0.1125846 -0.4441868 -1.5169505 22 F -0.8843992 0.3566760 -0.1123392 0.3488168 -1.7540119 -0.0466065 -0.0743062 -0.0617369 -1.0577809 23 F -1.7540119 -0.3488168 0.0466065 -0.3566760 -0.8843992 -0.1123392 0.0617369 -0.0743062 -1.0577809 24 F -1.7540119 -0.3488168 -0.0466065 -0.3566760 -0.8843992 0.1123392 -0.0617369 0.0743062 -1.0577809 25 F -0.8843992 0.3566760 0.1123392 0.3488168 -1.7540119 0.0466065 0.0743062 0.0617369 -1.0577809 26 F -0.9627375 0.1321670 0.4037745 0.1533827 -1.0088001 -0.1858538 0.4441868 -0.1125846 -1.5169505 27 F -1.2619582 0.9666897 0.0000000 0.9328403 -2.2340390 0.0000000 0.0000000 0.0000000 -0.5652601 28 F -1.0088001 -0.1533827 0.1858538 -0.1321670 -0.9627375 0.4037745 0.1125846 0.4441868 -1.5169505 29 F -1.9536665 -0.2185659 0.0000000 -0.2224430 -0.9072608 0.0000000 0.0000000 0.0000000 -0.7980501 30 F -1.0088001 -0.1533827 0.1858538 -0.1321670 -0.9627375 0.4037745 0.1125846 0.4441868 -1.5169505 ---------------------------------------------------------------------------- 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: 180/180 Permutation basis: 10341/10341 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1078 Number of blocks in projector: 1078 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 254 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 150 Use standard eigh solver. Tree of FC basis block matrices: - (1078, 1040), data: False |-- (150, 143), data: True |-- (254, 243), data: True |-- (290, 278), data: True |-- (384, 376), data: True ----- Solver_atoms: 1 -- 60 / 60 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 480 - Time: 0.671 Solver_block: 200 / 480 - Time: 0.827 Solver_block: 300 / 480 - Time: 0.833 Solver_block: 400 / 480 - Time: 0.684 Solver_block: 480 / 480 - Time: 0.556 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.671 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 180/180 Permutation basis: 10341/10341 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1078 Number of blocks in projector: 1078 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 254 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 150 Use standard eigh solver. Tree of FC basis block matrices: - (1078, 1040), data: False |-- (150, 143), data: True |-- (254, 243), data: True |-- (290, 278), data: True |-- (384, 376), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:15:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:15:39]------------------------- 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): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.080163805000000 4.080163805000000 5.609326770000000 b 4.080163805000000 -4.080163805000000 5.609326770000000 c 4.080163805000000 4.080163805000000 -5.609326770000000 Atomic positions (fractional): 1 Ba 0.19318574731438 0.19318574731438 0.00000000000000 137.327 2 Ba 0.80681425268562 0.80681425268562 0.00000000000000 137.327 3 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 4 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 5 Zr 0.63805336412931 0.21492380561721 0.85297716974653 91.224 6 Zr 0.78507619438278 0.63805336412931 0.42312955851210 91.224 7 Zr 0.36194663587069 0.78507619438278 0.14702283025347 91.224 8 Zr 0.21492380561721 0.36194663587069 0.57687044148790 91.224 9 F 0.81123165693099 0.53285107847723 0.13381031969665 18.998 10 F 0.81161026338306 0.88255102999781 0.69416129338087 18.998 11 F 0.05371832774991 0.84064933538822 0.56570146457605 18.998 12 F 0.15935066461178 0.72505212918784 0.21306899236170 18.998 13 F 0.53285107847723 0.39904075878058 0.72161942154624 18.998 14 F 0.67742133723434 0.81123165693099 0.27838057845376 18.998 15 F 0.48801686317386 0.05371832774991 0.21306899236170 18.998 16 F 0.60095924121942 0.32257866276566 0.13381031969665 18.998 17 F 0.51198313682614 0.94628167225009 0.78693100763830 18.998 18 F 0.11744897000219 0.81161026338306 0.92905923338524 18.998 19 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 20 F 0.88255102999781 0.18838973661694 0.07094076661476 18.998 21 F 0.94628167225009 0.15935066461178 0.43429853542395 18.998 22 F 0.46714892152277 0.60095924121942 0.27838057845376 18.998 23 F 0.39904075878058 0.67742133723434 0.86618968030335 18.998 24 F 0.18876834306901 0.46714892152277 0.86618968030335 18.998 25 F 0.32257866276566 0.18876834306901 0.72161942154624 18.998 26 F 0.84064933538822 0.27494787081216 0.78693100763830 18.998 27 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 28 F 0.72505212918784 0.51198313682614 0.56570146457605 18.998 29 F 0.18838973661694 0.11744897000219 0.30583870661913 18.998 30 F 0.27494787081216 0.48801686317386 0.43429853542395 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.160327610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.160327610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.218653540000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.19318574731438 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.80681425268562 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.69318574731438 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.30681425268562 137.327 > 2 5 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 5 6 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 6 7 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 5 8 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 6 9 Zr 0.21492380561721 0.63805336412931 0.00000000000000 91.224 > 9 10 Zr 0.13805336412931 0.28507619438278 0.50000000000000 91.224 > 10 11 Zr 0.28507619438278 0.86194663587069 0.50000000000000 91.224 > 11 12 Zr 0.36194663587069 0.21492380561721 0.00000000000000 91.224 > 12 13 Zr 0.71492380561722 0.13805336412931 0.50000000000000 91.224 > 9 14 Zr 0.63805336412931 0.78507619438278 0.00000000000000 91.224 > 10 15 Zr 0.78507619438278 0.36194663587069 0.00000000000000 91.224 > 11 16 Zr 0.86194663587069 0.71492380561722 0.50000000000000 91.224 > 12 17 F 0.92771487062144 0.20609544907520 0.60513620785579 18.998 > 17 18 F 0.38255102999781 0.31161026338306 0.50000000000000 18.998 > 18 19 F 0.17631623610718 0.38938522846888 0.66433309928104 18.998 > 19 20 F 0.88938522846888 0.32368376389282 0.83566690071896 18.998 > 20 21 F 0.29390455092480 0.42771487062144 0.10513620785579 18.998 > 21 22 F 0.20609544907520 0.07228512937856 0.60513620785579 18.998 > 22 23 F 0.38938522846888 0.82368376389282 0.66433309928104 18.998 > 23 24 F 0.92771487062144 0.20609544907520 0.39486379214421 18.998 > 24 25 F 0.11061477153113 0.67631623610718 0.83566690071896 18.998 > 25 26 F 0.81161026338306 0.11744897000219 0.00000000000000 18.998 > 26 27 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 27 28 F 0.68838973661694 0.38255102999781 0.50000000000000 18.998 > 28 29 F 0.32368376389282 0.11061477153113 0.83566690071896 18.998 > 29 30 F 0.20609544907520 0.07228512937856 0.39486379214421 18.998 > 30 31 F 0.57228512937856 0.29390455092480 0.10513620785579 18.998 > 31 32 F 0.57228512937856 0.29390455092480 0.89486379214421 18.998 > 32 33 F 0.29390455092480 0.42771487062144 0.89486379214421 18.998 > 33 34 F 0.61061477153112 0.17631623610718 0.66433309928104 18.998 > 34 35 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 35 36 F 0.67631623610718 0.88938522846888 0.83566690071896 18.998 > 36 37 F 0.11744897000219 0.18838973661694 0.00000000000000 18.998 > 37 38 F 0.82368376389282 0.61061477153112 0.66433309928104 18.998 > 38 39 F 0.42771487062144 0.70609544907520 0.10513620785579 18.998 > 17 40 F 0.88255102999781 0.81161026338306 0.00000000000000 18.998 > 18 41 F 0.67631623610718 0.88938522846888 0.16433309928104 18.998 > 19 42 F 0.38938522846888 0.82368376389282 0.33566690071896 18.998 > 20 43 F 0.79390455092480 0.92771487062144 0.60513620785579 18.998 > 21 44 F 0.70609544907520 0.57228512937856 0.10513620785579 18.998 > 22 45 F 0.88938522846888 0.32368376389282 0.16433309928104 18.998 > 23 46 F 0.42771487062144 0.70609544907520 0.89486379214421 18.998 > 24 47 F 0.61061477153112 0.17631623610718 0.33566690071896 18.998 > 25 48 F 0.31161026338306 0.61744897000219 0.50000000000000 18.998 > 26 49 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 27 50 F 0.18838973661694 0.88255102999781 0.00000000000000 18.998 > 28 51 F 0.82368376389282 0.61061477153112 0.33566690071896 18.998 > 29 52 F 0.70609544907520 0.57228512937856 0.89486379214421 18.998 > 30 53 F 0.07228512937856 0.79390455092480 0.60513620785579 18.998 > 31 54 F 0.07228512937856 0.79390455092480 0.39486379214421 18.998 > 32 55 F 0.79390455092480 0.92771487062144 0.39486379214421 18.998 > 33 56 F 0.11061477153113 0.67631623610718 0.16433309928104 18.998 > 34 57 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 35 58 F 0.17631623610718 0.38938522846888 0.33566690071896 18.998 > 36 59 F 0.61744897000219 0.68838973661694 0.50000000000000 18.998 > 37 60 F 0.32368376389282 0.11061477153113 0.16433309928104 18.998 > 38 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6886273 0.0000002 0.0000000 -0.0000002 2.6886273 0.0000000 0.0000000 0.0000000 2.6016913 -------------------------- Born effective charges -------------------------- 1 Ba 2.6431396 0.0411316 0.0000000 -0.0411316 2.6431396 0.0000000 0.0000000 0.0000000 3.0353440 2 Ba 2.6431396 0.0411316 0.0000000 -0.0411316 2.6431396 0.0000000 0.0000000 0.0000000 3.0353440 3 Li 1.0779834 0.0586726 0.0000000 -0.0586726 1.0779834 0.0000000 0.0000000 0.0000000 1.3246009 4 Li 1.0779834 0.0586726 0.0000000 -0.0586726 1.0779834 0.0000000 0.0000000 0.0000000 1.3246009 5 Zr 5.1053369 -0.0458997 0.0000000 0.0479935 5.0023634 0.0000000 0.0000000 0.0000000 4.0501704 6 Zr 5.0023634 -0.0479935 0.0000000 0.0458997 5.1053369 0.0000000 0.0000000 0.0000000 4.0501704 7 Zr 5.1053369 -0.0458997 0.0000000 0.0479935 5.0023634 0.0000000 0.0000000 0.0000000 4.0501704 8 Zr 5.0023634 -0.0479935 0.0000000 0.0458997 5.1053369 0.0000000 0.0000000 0.0000000 4.0501704 9 F -1.7540119 -0.3488168 -0.0466065 -0.3566760 -0.8843992 0.1123392 -0.0617369 0.0743062 -1.0577809 10 F -1.9536665 -0.2185659 0.0000000 -0.2224430 -0.9072608 0.0000000 0.0000000 0.0000000 -0.7980501 11 F -1.0088001 -0.1533827 -0.1858538 -0.1321670 -0.9627375 -0.4037745 -0.1125846 -0.4441868 -1.5169505 12 F -0.9627375 0.1321670 0.4037745 0.1533827 -1.0088001 -0.1858538 0.4441868 -0.1125846 -1.5169505 13 F -0.8843992 0.3566760 -0.1123392 0.3488168 -1.7540119 -0.0466065 -0.0743062 -0.0617369 -1.0577809 14 F -0.8843992 0.3566760 0.1123392 0.3488168 -1.7540119 0.0466065 0.0743062 0.0617369 -1.0577809 15 F -0.9627375 0.1321670 -0.4037745 0.1533827 -1.0088001 0.1858538 -0.4441868 0.1125846 -1.5169505 16 F -1.7540119 -0.3488168 0.0466065 -0.3566760 -0.8843992 -0.1123392 0.0617369 -0.0743062 -1.0577809 17 F -0.9627375 0.1321670 -0.4037745 0.1533827 -1.0088001 0.1858538 -0.4441868 0.1125846 -1.5169505 18 F -0.9072608 0.2224430 0.0000000 0.2185659 -1.9536665 0.0000000 0.0000000 0.0000000 -0.7980501 19 F -2.2340390 -0.9328403 0.0000000 -0.9666897 -1.2619582 0.0000000 0.0000000 0.0000000 -0.5652601 20 F -0.9072608 0.2224430 0.0000000 0.2185659 -1.9536665 0.0000000 0.0000000 0.0000000 -0.7980501 21 F -1.0088001 -0.1533827 -0.1858538 -0.1321670 -0.9627375 -0.4037745 -0.1125846 -0.4441868 -1.5169505 22 F -0.8843992 0.3566760 -0.1123392 0.3488168 -1.7540119 -0.0466065 -0.0743062 -0.0617369 -1.0577809 23 F -1.7540119 -0.3488168 0.0466065 -0.3566760 -0.8843992 -0.1123392 0.0617369 -0.0743062 -1.0577809 24 F -1.7540119 -0.3488168 -0.0466065 -0.3566760 -0.8843992 0.1123392 -0.0617369 0.0743062 -1.0577809 25 F -0.8843992 0.3566760 0.1123392 0.3488168 -1.7540119 0.0466065 0.0743062 0.0617369 -1.0577809 26 F -0.9627375 0.1321670 0.4037745 0.1533827 -1.0088001 -0.1858538 0.4441868 -0.1125846 -1.5169505 27 F -1.2619582 0.9666897 0.0000000 0.9328403 -2.2340390 0.0000000 0.0000000 0.0000000 -0.5652601 28 F -1.0088001 -0.1533827 0.1858538 -0.1321670 -0.9627375 0.4037745 0.1125846 0.4441868 -1.5169505 29 F -1.9536665 -0.2185659 0.0000000 -0.2224430 -0.9072608 0.0000000 0.0000000 0.0000000 -0.7980501 30 F -1.0088001 -0.1533827 0.1858538 -0.1321670 -0.9627375 0.4037745 0.1125846 0.4441868 -1.5169505 ---------------------------------------------------------------------------- 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[ 5, 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 18, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 27, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yxy) -0.00000003 (yxy) -0.00000003 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:15:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:15:50]------------------------- 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): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.080163805000000 4.080163805000000 5.609326770000000 b 4.080163805000000 -4.080163805000000 5.609326770000000 c 4.080163805000000 4.080163805000000 -5.609326770000000 Atomic positions (fractional): 1 Ba 0.19318574731438 0.19318574731438 0.00000000000000 137.327 2 Ba 0.80681425268562 0.80681425268562 0.00000000000000 137.327 3 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 4 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 5 Zr 0.63805336412931 0.21492380561721 0.85297716974653 91.224 6 Zr 0.78507619438278 0.63805336412931 0.42312955851210 91.224 7 Zr 0.36194663587069 0.78507619438278 0.14702283025347 91.224 8 Zr 0.21492380561721 0.36194663587069 0.57687044148790 91.224 9 F 0.81123165693099 0.53285107847723 0.13381031969665 18.998 10 F 0.81161026338306 0.88255102999781 0.69416129338087 18.998 11 F 0.05371832774991 0.84064933538822 0.56570146457605 18.998 12 F 0.15935066461178 0.72505212918784 0.21306899236170 18.998 13 F 0.53285107847723 0.39904075878058 0.72161942154624 18.998 14 F 0.67742133723434 0.81123165693099 0.27838057845376 18.998 15 F 0.48801686317386 0.05371832774991 0.21306899236170 18.998 16 F 0.60095924121942 0.32257866276566 0.13381031969665 18.998 17 F 0.51198313682614 0.94628167225009 0.78693100763830 18.998 18 F 0.11744897000219 0.81161026338306 0.92905923338524 18.998 19 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 20 F 0.88255102999781 0.18838973661694 0.07094076661476 18.998 21 F 0.94628167225009 0.15935066461178 0.43429853542395 18.998 22 F 0.46714892152277 0.60095924121942 0.27838057845376 18.998 23 F 0.39904075878058 0.67742133723434 0.86618968030335 18.998 24 F 0.18876834306901 0.46714892152277 0.86618968030335 18.998 25 F 0.32257866276566 0.18876834306901 0.72161942154624 18.998 26 F 0.84064933538822 0.27494787081216 0.78693100763830 18.998 27 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 28 F 0.72505212918784 0.51198313682614 0.56570146457605 18.998 29 F 0.18838973661694 0.11744897000219 0.30583870661913 18.998 30 F 0.27494787081216 0.48801686317386 0.43429853542395 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.160327610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.160327610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.218653540000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.19318574731438 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.80681425268562 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.69318574731438 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.30681425268562 137.327 > 2 5 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 5 6 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 6 7 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 5 8 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 6 9 Zr 0.21492380561721 0.63805336412931 0.00000000000000 91.224 > 9 10 Zr 0.13805336412931 0.28507619438278 0.50000000000000 91.224 > 10 11 Zr 0.28507619438278 0.86194663587069 0.50000000000000 91.224 > 11 12 Zr 0.36194663587069 0.21492380561721 0.00000000000000 91.224 > 12 13 Zr 0.71492380561722 0.13805336412931 0.50000000000000 91.224 > 9 14 Zr 0.63805336412931 0.78507619438278 0.00000000000000 91.224 > 10 15 Zr 0.78507619438278 0.36194663587069 0.00000000000000 91.224 > 11 16 Zr 0.86194663587069 0.71492380561722 0.50000000000000 91.224 > 12 17 F 0.92771487062144 0.20609544907520 0.60513620785579 18.998 > 17 18 F 0.38255102999781 0.31161026338306 0.50000000000000 18.998 > 18 19 F 0.17631623610718 0.38938522846888 0.66433309928104 18.998 > 19 20 F 0.88938522846888 0.32368376389282 0.83566690071896 18.998 > 20 21 F 0.29390455092480 0.42771487062144 0.10513620785579 18.998 > 21 22 F 0.20609544907520 0.07228512937856 0.60513620785579 18.998 > 22 23 F 0.38938522846888 0.82368376389282 0.66433309928104 18.998 > 23 24 F 0.92771487062144 0.20609544907520 0.39486379214421 18.998 > 24 25 F 0.11061477153113 0.67631623610718 0.83566690071896 18.998 > 25 26 F 0.81161026338306 0.11744897000219 0.00000000000000 18.998 > 26 27 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 27 28 F 0.68838973661694 0.38255102999781 0.50000000000000 18.998 > 28 29 F 0.32368376389282 0.11061477153113 0.83566690071896 18.998 > 29 30 F 0.20609544907520 0.07228512937856 0.39486379214421 18.998 > 30 31 F 0.57228512937856 0.29390455092480 0.10513620785579 18.998 > 31 32 F 0.57228512937856 0.29390455092480 0.89486379214421 18.998 > 32 33 F 0.29390455092480 0.42771487062144 0.89486379214421 18.998 > 33 34 F 0.61061477153112 0.17631623610718 0.66433309928104 18.998 > 34 35 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 35 36 F 0.67631623610718 0.88938522846888 0.83566690071896 18.998 > 36 37 F 0.11744897000219 0.18838973661694 0.00000000000000 18.998 > 37 38 F 0.82368376389282 0.61061477153112 0.66433309928104 18.998 > 38 39 F 0.42771487062144 0.70609544907520 0.10513620785579 18.998 > 17 40 F 0.88255102999781 0.81161026338306 0.00000000000000 18.998 > 18 41 F 0.67631623610718 0.88938522846888 0.16433309928104 18.998 > 19 42 F 0.38938522846888 0.82368376389282 0.33566690071896 18.998 > 20 43 F 0.79390455092480 0.92771487062144 0.60513620785579 18.998 > 21 44 F 0.70609544907520 0.57228512937856 0.10513620785579 18.998 > 22 45 F 0.88938522846888 0.32368376389282 0.16433309928104 18.998 > 23 46 F 0.42771487062144 0.70609544907520 0.89486379214421 18.998 > 24 47 F 0.61061477153112 0.17631623610718 0.33566690071896 18.998 > 25 48 F 0.31161026338306 0.61744897000219 0.50000000000000 18.998 > 26 49 F 0.50000000000000 0.00000000000000 0.50000000000000 18.998 > 27 50 F 0.18838973661694 0.88255102999781 0.00000000000000 18.998 > 28 51 F 0.82368376389282 0.61061477153112 0.33566690071896 18.998 > 29 52 F 0.70609544907520 0.57228512937856 0.89486379214421 18.998 > 30 53 F 0.07228512937856 0.79390455092480 0.60513620785579 18.998 > 31 54 F 0.07228512937856 0.79390455092480 0.39486379214421 18.998 > 32 55 F 0.79390455092480 0.92771487062144 0.39486379214421 18.998 > 33 56 F 0.11061477153113 0.67631623610718 0.16433309928104 18.998 > 34 57 F 0.00000000000000 0.50000000000000 0.50000000000000 18.998 > 35 58 F 0.17631623610718 0.38938522846888 0.33566690071896 18.998 > 36 59 F 0.61744897000219 0.68838973661694 0.50000000000000 18.998 > 37 60 F 0.32368376389282 0.11061477153113 0.16433309928104 18.998 > 38 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6886273 0.0000002 0.0000000 -0.0000002 2.6886273 0.0000000 0.0000000 0.0000000 2.6016913 -------------------------- Born effective charges -------------------------- 1 Ba 2.6431396 0.0411316 0.0000000 -0.0411316 2.6431396 0.0000000 0.0000000 0.0000000 3.0353440 2 Ba 2.6431396 0.0411316 0.0000000 -0.0411316 2.6431396 0.0000000 0.0000000 0.0000000 3.0353440 3 Li 1.0779834 0.0586726 0.0000000 -0.0586726 1.0779834 0.0000000 0.0000000 0.0000000 1.3246009 4 Li 1.0779834 0.0586726 0.0000000 -0.0586726 1.0779834 0.0000000 0.0000000 0.0000000 1.3246009 5 Zr 5.1053369 -0.0458997 0.0000000 0.0479935 5.0023634 0.0000000 0.0000000 0.0000000 4.0501704 6 Zr 5.0023634 -0.0479935 0.0000000 0.0458997 5.1053369 0.0000000 0.0000000 0.0000000 4.0501704 7 Zr 5.1053369 -0.0458997 0.0000000 0.0479935 5.0023634 0.0000000 0.0000000 0.0000000 4.0501704 8 Zr 5.0023634 -0.0479935 0.0000000 0.0458997 5.1053369 0.0000000 0.0000000 0.0000000 4.0501704 9 F -1.7540119 -0.3488168 -0.0466065 -0.3566760 -0.8843992 0.1123392 -0.0617369 0.0743062 -1.0577809 10 F -1.9536665 -0.2185659 0.0000000 -0.2224430 -0.9072608 0.0000000 0.0000000 0.0000000 -0.7980501 11 F -1.0088001 -0.1533827 -0.1858538 -0.1321670 -0.9627375 -0.4037745 -0.1125846 -0.4441868 -1.5169505 12 F -0.9627375 0.1321670 0.4037745 0.1533827 -1.0088001 -0.1858538 0.4441868 -0.1125846 -1.5169505 13 F -0.8843992 0.3566760 -0.1123392 0.3488168 -1.7540119 -0.0466065 -0.0743062 -0.0617369 -1.0577809 14 F -0.8843992 0.3566760 0.1123392 0.3488168 -1.7540119 0.0466065 0.0743062 0.0617369 -1.0577809 15 F -0.9627375 0.1321670 -0.4037745 0.1533827 -1.0088001 0.1858538 -0.4441868 0.1125846 -1.5169505 16 F -1.7540119 -0.3488168 0.0466065 -0.3566760 -0.8843992 -0.1123392 0.0617369 -0.0743062 -1.0577809 17 F -0.9627375 0.1321670 -0.4037745 0.1533827 -1.0088001 0.1858538 -0.4441868 0.1125846 -1.5169505 18 F -0.9072608 0.2224430 0.0000000 0.2185659 -1.9536665 0.0000000 0.0000000 0.0000000 -0.7980501 19 F -2.2340390 -0.9328403 0.0000000 -0.9666897 -1.2619582 0.0000000 0.0000000 0.0000000 -0.5652601 20 F -0.9072608 0.2224430 0.0000000 0.2185659 -1.9536665 0.0000000 0.0000000 0.0000000 -0.7980501 21 F -1.0088001 -0.1533827 -0.1858538 -0.1321670 -0.9627375 -0.4037745 -0.1125846 -0.4441868 -1.5169505 22 F -0.8843992 0.3566760 -0.1123392 0.3488168 -1.7540119 -0.0466065 -0.0743062 -0.0617369 -1.0577809 23 F -1.7540119 -0.3488168 0.0466065 -0.3566760 -0.8843992 -0.1123392 0.0617369 -0.0743062 -1.0577809 24 F -1.7540119 -0.3488168 -0.0466065 -0.3566760 -0.8843992 0.1123392 -0.0617369 0.0743062 -1.0577809 25 F -0.8843992 0.3566760 0.1123392 0.3488168 -1.7540119 0.0466065 0.0743062 0.0617369 -1.0577809 26 F -0.9627375 0.1321670 0.4037745 0.1533827 -1.0088001 -0.1858538 0.4441868 -0.1125846 -1.5169505 27 F -1.2619582 0.9666897 0.0000000 0.9328403 -2.2340390 0.0000000 0.0000000 0.0000000 -0.5652601 28 F -1.0088001 -0.1533827 0.1858538 -0.1321670 -0.9627375 0.4037745 0.1125846 0.4441868 -1.5169505 29 F -1.9536665 -0.2185659 0.0000000 -0.2224430 -0.9072608 0.0000000 0.0000000 0.0000000 -0.7980501 30 F -1.0088001 -0.1533827 0.1858538 -0.1321670 -0.9627375 0.4037745 0.1125846 0.4441868 -1.5169505 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yxy) -0.00000003 (yxy) -0.00000003 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] 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: 0.58, Number of G-points: 315, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/51) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 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 1.915 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 5.802 ( 0.000 0.000 0.000) 0.000 5.824 ( 0.000 0.000 0.000) 0.000 5.950 ( 0.000 0.000 0.000) 0.000 5.950 ( 0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 7.163 ( 0.000 0.000 0.000) 0.000 7.462 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 7.796 ( 0.000 0.000 0.000) 0.000 7.796 ( 0.000 0.000 0.000) 0.000 7.915 ( 0.000 0.000 0.000) 0.000 7.915 ( 0.000 0.000 0.000) 0.000 7.964 ( 0.000 0.000 0.000) 0.000 8.057 ( 0.000 0.000 0.000) 0.000 8.064 ( 0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 9.031 ( 0.000 0.000 0.000) 0.000 9.128 ( 0.000 0.000 0.000) 0.000 9.128 ( 0.000 0.000 0.000) 0.000 9.662 ( 0.000 0.000 0.000) 0.000 9.911 ( 0.000 0.000 0.000) 0.000 10.148 ( 0.000 0.000 0.000) 0.000 10.235 ( 0.000 0.000 0.000) 0.000 10.663 ( 0.000 0.000 0.000) 0.000 10.706 ( 0.000 0.000 0.000) 0.000 10.753 ( 0.000 0.000 0.000) 0.000 10.753 ( 0.000 0.000 0.000) 0.000 11.060 ( 0.000 0.000 0.000) 0.000 11.326 ( 0.000 0.000 0.000) 0.000 11.326 ( 0.000 0.000 0.000) 0.000 11.637 ( 0.000 0.000 0.000) 0.000 11.637 ( 0.000 0.000 0.000) 0.000 11.660 ( 0.000 0.000 0.000) 0.000 11.660 ( 0.000 0.000 0.000) 0.000 11.824 ( 0.000 0.000 0.000) 0.000 11.920 ( 0.000 0.000 0.000) 0.000 12.338 ( 0.000 0.000 0.000) 0.000 12.338 ( 0.000 0.000 0.000) 0.000 12.359 ( 0.000 0.000 0.000) 0.000 12.965 ( 0.000 0.000 0.000) 0.000 13.349 ( 0.000 0.000 0.000) 0.000 13.412 ( 0.000 0.000 0.000) 0.000 13.557 ( 0.000 0.000 0.000) 0.000 13.557 ( 0.000 0.000 0.000) 0.000 13.889 ( 0.000 0.000 0.000) 0.000 13.893 ( 0.000 0.000 0.000) 0.000 14.298 ( 0.000 0.000 0.000) 0.000 14.339 ( 0.000 0.000 0.000) 0.000 14.339 ( 0.000 0.000 0.000) 0.000 15.003 ( 0.000 0.000 0.000) 0.000 15.003 ( 0.000 0.000 0.000) 0.000 16.369 ( 0.000 0.000 0.000) 0.000 16.978 ( 0.000 0.000 0.000) 0.000 17.435 ( 0.000 0.000 0.000) 0.000 17.435 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/51) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -0.000 0.000 0.000) 0.000 1.160 ( 0.000 -0.000 -0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.772 ( -0.000 -0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.074 ( -0.000 0.000 0.000) 0.000 2.504 ( -0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.753 ( -0.000 0.000 0.000) 0.000 2.881 ( 0.000 -0.000 0.000) 0.000 3.064 ( -0.000 0.000 0.000) 0.000 3.170 ( 0.000 -0.000 -0.000) 0.000 3.290 ( -0.000 0.000 0.000) 0.000 3.477 ( 0.000 -0.000 0.000) 0.000 3.528 ( -0.000 0.000 0.000) 0.000 3.595 ( 0.000 0.000 -0.000) 0.000 3.873 ( -0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.317 ( -0.000 0.000 0.000) 0.000 5.324 ( 0.000 -0.000 -0.000) 0.000 5.503 ( -0.000 0.000 0.000) 0.000 5.685 ( -0.000 -0.000 0.000) 0.000 5.857 ( 0.000 -0.000 -0.000) 0.000 6.013 ( -0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.285 ( -0.000 0.000 0.000) 0.000 6.388 ( 0.000 0.000 -0.000) 0.000 6.484 ( -0.000 0.000 0.000) 0.000 6.615 ( -0.000 0.000 0.000) 0.000 6.933 ( -0.000 0.000 0.000) 0.000 6.991 ( 0.000 -0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.428 ( -0.000 0.000 -0.000) 0.000 7.434 ( 0.000 -0.000 0.000) 0.000 7.690 ( 0.000 0.000 0.000) 0.000 7.723 ( -0.000 -0.000 0.000) 0.000 7.822 ( -0.000 0.000 -0.000) 0.000 7.831 ( 0.000 0.000 0.000) 0.000 7.956 ( 0.000 0.000 0.000) 0.000 8.118 ( 0.000 0.000 0.000) 0.000 8.342 ( -0.000 0.000 0.000) 0.000 8.593 ( -0.000 0.000 -0.000) 0.000 8.698 ( -0.000 0.000 0.000) 0.000 8.951 ( -0.000 0.000 0.000) 0.000 9.122 ( 0.000 -0.000 0.000) 0.000 9.162 ( -0.000 0.000 0.000) 0.000 9.292 ( 0.000 0.000 0.000) 0.000 9.721 ( -0.000 0.000 0.000) 0.000 9.798 ( -0.000 0.000 0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 10.041 ( 0.000 0.000 0.000) 0.000 10.105 ( -0.000 0.000 0.000) 0.000 10.143 ( -0.000 0.000 0.000) 0.000 10.745 ( -0.000 -0.000 0.000) 0.000 10.930 ( 0.000 -0.000 0.000) 0.000 11.004 ( 0.000 0.000 0.000) 0.000 11.030 ( -0.000 0.000 -0.000) 0.000 11.257 ( -0.000 -0.000 0.000) 0.000 11.305 ( -0.000 0.000 0.000) 0.000 11.403 ( 0.000 -0.000 0.000) 0.000 11.675 ( 0.000 0.000 0.000) 0.000 11.799 ( 0.000 0.000 0.000) 0.000 11.843 ( 0.000 0.000 0.000) 0.000 12.236 ( -0.000 0.000 0.000) 0.000 12.264 ( 0.000 0.000 0.000) 0.000 12.329 ( -0.000 0.000 -0.000) 0.000 12.438 ( 0.000 0.000 -0.000) 0.000 12.563 ( -0.000 -0.000 0.000) 0.000 12.766 ( -0.000 0.000 0.000) 0.000 13.061 ( -0.000 0.000 0.000) 0.000 13.333 ( -0.000 0.000 0.000) 0.000 13.521 ( 0.000 0.000 0.000) 0.000 13.544 ( -0.000 0.000 0.000) 0.000 13.683 ( 0.000 0.000 0.000) 0.000 14.147 ( 0.000 0.000 0.000) 0.000 14.221 ( -0.000 0.000 0.000) 0.000 14.814 ( -0.000 -0.000 0.000) 0.000 14.975 ( -0.000 0.000 -0.000) 0.000 15.150 ( 0.000 0.000 -0.000) 0.000 16.355 ( 0.000 0.000 0.000) 0.000 16.543 ( 0.000 0.000 0.000) 0.000 16.870 ( -0.000 0.000 0.000) 0.000 17.533 ( -0.000 0.000 0.000) 0.000 17.985 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/51) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -11.500 -0.375 -7.942) 13.981 1.353 ( 2.623 16.577 -1.572) 16.856 1.569 ( -1.594 3.731 -11.662) 12.348 1.895 ( -1.656 7.992 -2.068) 8.419 2.121 ( 1.425 4.895 -0.523) 5.125 2.240 ( 11.057 -9.720 -1.795) 14.831 2.442 ( -0.227 -7.011 -1.180) 7.113 2.679 ( 4.808 2.159 1.249) 5.416 2.705 ( 4.401 -12.116 -7.342) 14.835 2.895 ( -0.530 2.237 2.106) 3.117 3.073 ( -7.521 2.573 0.916) 8.002 3.167 ( -9.038 2.849 -2.054) 9.697 3.373 ( -3.931 -1.649 -2.735) 5.064 3.426 ( -2.305 11.664 4.959) 12.882 3.518 ( -2.729 5.725 2.985) 7.009 3.549 ( 5.669 -0.319 4.529) 7.263 3.786 ( -4.197 -3.040 -2.934) 5.955 4.046 ( 1.908 3.123 -4.110) 5.503 4.120 ( -2.038 1.781 0.303) 2.724 4.305 ( -1.874 -3.584 4.270) 5.881 4.446 ( 2.967 -2.198 0.762) 3.770 4.878 ( 6.669 -2.354 -1.158) 7.167 5.130 ( -5.478 -6.336 1.368) 8.486 5.293 ( -3.180 2.264 1.534) 4.194 5.329 ( -9.036 7.123 0.924) 11.543 5.497 ( -0.356 1.019 -2.275) 2.518 5.551 ( -2.204 2.486 1.641) 3.706 5.898 ( 3.503 2.382 -3.433) 5.452 5.931 ( -3.280 1.943 1.740) 4.190 5.994 ( -7.901 -1.409 -5.227) 9.578 6.269 ( -1.934 -0.922 3.160) 3.818 6.311 ( -0.678 0.321 -0.408) 0.854 6.463 ( 4.141 2.273 3.721) 6.013 6.567 ( -4.519 1.236 2.007) 5.097 6.689 ( 1.418 7.648 2.953) 8.320 6.963 ( 3.531 0.650 -0.337) 3.607 7.056 ( 9.792 -9.717 -1.141) 13.843 7.210 ( -1.448 -3.269 5.204) 6.314 7.276 ( -6.470 0.577 -1.064) 6.582 7.442 ( 2.791 -0.803 -1.569) 3.301 7.608 ( -4.644 -0.076 0.920) 4.735 7.689 ( -3.591 -0.742 -1.246) 3.873 7.782 ( 1.263 -0.490 -2.008) 2.422 7.968 ( 2.696 1.072 -1.094) 3.101 7.993 ( 3.970 -0.661 4.142) 5.775 8.167 ( -1.390 5.150 2.865) 6.055 8.320 ( 5.318 -4.392 -1.625) 7.086 8.520 ( -0.519 -5.371 -0.697) 5.441 8.777 ( 4.554 0.038 -1.743) 4.876 8.925 ( 2.970 -8.991 -2.819) 9.880 9.122 ( 3.338 -1.257 -1.415) 3.837 9.212 ( 4.029 -4.706 -0.859) 6.255 9.259 ( -0.200 6.297 -5.457) 8.335 9.716 ( 0.795 -0.779 0.481) 1.213 9.828 ( 3.921 -6.463 4.300) 8.697 9.893 ( 1.953 0.431 -5.435) 5.791 10.069 ( 3.193 -0.488 1.330) 3.493 10.114 ( -0.931 3.880 0.761) 4.062 10.287 ( 0.004 6.239 0.718) 6.280 10.540 ( -11.111 1.515 2.759) 11.548 10.833 ( 0.959 -5.676 0.157) 5.758 10.973 ( 0.275 -2.651 -2.447) 3.618 11.105 ( -1.280 4.919 6.769) 8.465 11.261 ( -0.417 -3.314 2.653) 4.266 11.350 ( 3.584 -0.212 3.206) 4.813 11.399 ( 3.148 -3.009 0.595) 4.395 11.676 ( 0.586 0.139 -1.522) 1.637 11.758 ( -0.576 -1.204 -1.554) 2.048 11.961 ( 0.871 7.755 -0.839) 7.849 12.124 ( -4.294 -0.040 -6.987) 8.201 12.193 ( -7.141 -2.973 2.147) 8.027 12.329 ( 1.056 -0.785 -7.813) 7.923 12.354 ( 1.854 -0.822 1.138) 2.325 12.686 ( 4.511 -1.433 1.951) 5.120 12.843 ( 4.607 0.525 -1.039) 4.752 13.087 ( 1.576 -0.910 0.101) 1.823 13.288 ( -0.599 -7.425 9.585) 12.139 13.542 ( -3.035 11.499 -2.527) 12.158 13.593 ( -1.128 1.055 -1.666) 2.271 13.708 ( -2.542 3.222 1.150) 4.262 14.130 ( 1.013 -0.589 0.681) 1.355 14.337 ( 8.863 -0.731 4.263) 9.862 14.613 ( -0.469 -10.013 15.001) 18.042 14.967 ( -5.035 -0.319 -0.437) 5.064 15.172 ( -2.446 5.441 -22.054) 22.846 16.394 ( -2.314 4.582 -0.634) 5.172 16.585 ( 1.115 2.169 1.599) 2.916 16.781 ( -6.119 0.488 1.376) 6.291 17.548 ( 2.311 -1.350 -1.035) 2.870 17.968 ( 4.619 -5.970 4.356) 8.715 ======================= Grid point 4 (4/51) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 13.472 13.671 0.000) 19.194 0.567 ( -10.429 35.138 0.000) 36.653 1.348 ( 38.249 20.018 -0.000) 43.171 1.788 ( -5.178 -3.212 0.000) 6.093 2.074 ( 2.728 0.124 -0.000) 2.731 2.227 ( 6.247 5.656 -0.000) 8.427 2.243 ( -24.520 -10.809 0.000) 26.797 2.647 ( 9.682 -11.297 -0.000) 14.879 2.799 ( -1.647 -0.675 0.000) 1.780 2.834 ( -10.745 4.716 0.000) 11.734 2.880 ( -6.088 -1.267 0.000) 6.218 2.954 ( 1.604 -1.354 -0.000) 2.099 3.329 ( 4.160 -1.307 -0.000) 4.361 3.479 ( 8.404 -2.986 -0.000) 8.919 3.508 ( -2.553 3.136 0.000) 4.043 3.893 ( -8.938 -18.105 -0.000) 20.190 3.900 ( -4.850 -0.504 0.000) 4.877 4.134 ( -5.821 -4.664 0.000) 7.459 4.179 ( -0.603 4.182 0.000) 4.226 4.512 ( -1.321 6.281 0.000) 6.419 4.556 ( 5.325 -2.502 -0.000) 5.884 4.840 ( 1.025 4.985 0.000) 5.089 4.901 ( 11.463 7.898 -0.000) 13.920 5.369 ( -2.599 -4.049 -0.000) 4.811 5.464 ( -5.354 -4.239 0.000) 6.829 5.612 ( -0.680 -12.566 -0.000) 12.584 5.636 ( -2.012 -4.737 -0.000) 5.147 5.671 ( -14.186 -5.242 0.000) 15.123 5.945 ( -4.600 6.276 0.000) 7.781 5.972 ( -0.052 1.967 0.000) 1.968 6.148 ( 4.700 4.241 -0.000) 6.331 6.420 ( 3.794 0.228 -0.000) 3.801 6.678 ( -3.547 -8.978 -0.000) 9.653 6.725 ( 14.573 0.860 -0.000) 14.599 6.752 ( -5.657 0.105 0.000) 5.658 6.923 ( 5.627 8.814 0.000) 10.457 7.035 ( -7.396 -1.947 0.000) 7.648 7.330 ( -5.341 -2.395 0.000) 5.854 7.391 ( -9.172 -6.473 0.000) 11.226 7.604 ( 1.827 2.494 0.000) 3.092 7.637 ( 0.200 -0.648 -0.000) 0.678 7.751 ( -5.344 -1.332 0.000) 5.508 7.784 ( 0.860 -5.682 -0.000) 5.746 7.990 ( -3.511 -2.371 0.000) 4.237 8.011 ( 4.245 -4.439 -0.000) 6.142 8.070 ( -3.139 10.315 0.000) 10.782 8.280 ( 8.302 10.087 0.000) 13.064 8.585 ( -3.209 -8.900 -0.000) 9.461 8.635 ( 2.370 1.775 -0.000) 2.961 8.689 ( 8.147 5.303 -0.000) 9.720 8.864 ( 9.475 10.772 0.000) 14.346 8.968 ( 7.967 1.333 -0.000) 8.078 9.176 ( -2.147 5.849 0.000) 6.230 9.536 ( 13.865 3.020 -0.000) 14.190 9.714 ( -0.310 7.528 0.000) 7.534 9.843 ( -3.065 -2.562 0.000) 3.995 10.150 ( -3.982 -2.807 0.000) 4.871 10.159 ( 0.993 0.388 -0.000) 1.066 10.495 ( -6.680 -7.065 -0.000) 9.723 10.794 ( -3.081 9.670 0.000) 10.149 10.825 ( 8.476 -0.994 -0.000) 8.534 10.855 ( -7.828 -9.740 -0.000) 12.496 11.288 ( 0.653 -0.294 -0.000) 0.716 11.360 ( 2.230 -2.229 -0.000) 3.153 11.412 ( 0.341 6.654 0.000) 6.662 11.508 ( -4.745 -5.905 -0.000) 7.575 11.667 ( 0.796 2.716 0.000) 2.830 11.718 ( -2.036 1.767 0.000) 2.695 11.839 ( -1.546 2.003 0.000) 2.530 11.866 ( 1.434 -0.071 -0.000) 1.435 11.894 ( 4.023 -3.436 -0.000) 5.290 12.367 ( 0.459 0.552 0.000) 0.718 12.402 ( 6.403 -0.441 -0.000) 6.419 12.975 ( 0.598 -0.320 -0.000) 0.678 13.177 ( -5.372 -3.568 0.000) 6.449 13.297 ( -1.983 0.943 0.000) 2.195 13.377 ( -1.517 -1.479 0.000) 2.118 13.529 ( -5.511 1.611 0.000) 5.742 13.721 ( 2.423 -8.265 -0.000) 8.612 13.912 ( -8.929 -9.136 -0.000) 12.775 13.924 ( 5.589 -1.603 -0.000) 5.814 14.079 ( 1.051 8.300 0.000) 8.366 14.455 ( 5.180 4.911 -0.000) 7.138 14.716 ( 8.516 8.879 0.000) 12.303 14.976 ( -2.766 -0.100 0.000) 2.768 16.307 ( -2.295 -2.608 -0.000) 3.474 16.671 ( -0.271 -1.681 -0.000) 1.702 16.890 ( -5.114 -2.637 0.000) 5.754 17.484 ( 1.417 2.586 0.000) 2.949 18.406 ( -1.772 -1.617 0.000) 2.399 ======================= Grid point 5 (5/51) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -2.390 28.378 0.000) 28.479 1.108 ( 16.049 16.356 0.000) 22.915 1.590 ( -4.542 -5.077 -0.000) 6.812 1.627 ( -15.585 11.700 0.000) 19.488 2.107 ( -2.071 -0.120 0.000) 2.074 2.177 ( 15.519 -23.207 -0.000) 27.917 2.441 ( 5.490 2.105 -0.000) 5.879 2.648 ( -9.222 -3.147 0.000) 9.744 2.694 ( -12.767 1.016 0.000) 12.807 2.755 ( 0.412 -4.628 -0.000) 4.646 2.794 ( 23.574 5.636 -0.000) 24.238 3.031 ( 1.829 4.554 0.000) 4.908 3.329 ( 0.048 -1.149 -0.000) 1.150 3.380 ( -4.041 -1.294 0.000) 4.244 3.467 ( -13.006 0.565 0.000) 13.018 3.567 ( 7.345 -5.011 -0.000) 8.892 3.802 ( -7.565 -13.400 -0.000) 15.388 4.058 ( 2.379 9.737 0.000) 10.023 4.192 ( -4.337 1.196 0.000) 4.499 4.560 ( 3.679 -0.673 -0.000) 3.740 4.561 ( -0.309 -0.221 0.000) 0.380 4.888 ( -7.494 -8.827 -0.000) 11.579 4.922 ( -2.133 1.946 0.000) 2.888 5.194 ( -1.203 -0.928 0.000) 1.519 5.371 ( -1.006 1.580 0.000) 1.873 5.458 ( 2.896 -5.646 -0.000) 6.345 5.579 ( 5.473 2.475 -0.000) 6.007 5.609 ( 4.414 -3.507 -0.000) 5.638 5.905 ( -8.038 1.742 0.000) 8.224 6.013 ( -0.847 2.514 0.000) 2.653 6.249 ( 3.438 -1.173 -0.000) 3.632 6.440 ( 0.436 -2.304 -0.000) 2.345 6.440 ( -4.327 -3.416 0.000) 5.513 6.574 ( -5.583 -9.881 -0.000) 11.350 6.651 ( -3.853 -0.047 0.000) 3.853 7.005 ( -4.089 0.546 0.000) 4.125 7.100 ( -6.208 -5.376 0.000) 8.212 7.190 ( 2.263 3.658 0.000) 4.302 7.440 ( 0.630 5.853 0.000) 5.887 7.537 ( 2.228 -1.839 -0.000) 2.889 7.647 ( -1.022 -0.006 0.000) 1.022 7.703 ( 1.134 -2.250 -0.000) 2.520 7.719 ( 1.198 4.490 0.000) 4.647 7.921 ( 0.240 -1.142 -0.000) 1.167 7.981 ( 0.079 -3.722 -0.000) 3.723 8.178 ( 0.495 4.337 0.000) 4.365 8.324 ( -3.618 -7.132 -0.000) 7.997 8.682 ( 8.134 9.924 0.000) 12.831 8.765 ( 1.469 6.743 0.000) 6.901 9.034 ( 10.879 5.707 -0.000) 12.285 9.145 ( -0.675 4.431 0.000) 4.482 9.254 ( 8.985 6.381 -0.000) 11.020 9.274 ( 4.054 0.052 -0.000) 4.054 9.660 ( 3.095 -1.497 -0.000) 3.438 9.754 ( -0.708 -0.229 0.000) 0.744 9.999 ( 5.249 7.980 0.000) 9.552 10.063 ( -2.682 3.251 0.000) 4.214 10.182 ( -10.158 -6.029 0.000) 11.812 10.204 ( 2.106 0.191 -0.000) 2.114 10.455 ( -4.177 -14.051 -0.000) 14.659 10.937 ( 1.930 5.102 0.000) 5.455 10.996 ( 1.944 5.182 0.000) 5.535 11.235 ( -7.021 -7.596 -0.000) 10.344 11.281 ( -2.483 -3.737 -0.000) 4.487 11.301 ( 1.813 -0.748 -0.000) 1.961 11.551 ( -6.315 -4.403 0.000) 7.699 11.562 ( 0.380 6.184 0.000) 6.195 11.760 ( 1.415 2.820 0.000) 3.155 11.853 ( 0.906 -2.853 -0.000) 2.994 11.881 ( 0.792 0.493 -0.000) 0.933 12.031 ( 7.615 2.695 -0.000) 8.078 12.398 ( 0.689 0.969 0.000) 1.189 12.485 ( 1.649 -4.299 -0.000) 4.604 12.971 ( -0.360 3.871 0.000) 3.888 13.095 ( 1.412 0.017 -0.000) 1.412 13.279 ( -2.577 1.465 0.000) 2.964 13.311 ( -1.491 -1.455 0.000) 2.083 13.402 ( -6.409 -1.788 0.000) 6.654 13.619 ( -4.835 -5.133 -0.000) 7.052 13.625 ( 1.707 -4.604 -0.000) 4.911 14.051 ( 6.198 1.453 -0.000) 6.366 14.216 ( 0.572 2.825 0.000) 2.882 14.676 ( 5.147 4.398 -0.000) 6.770 14.887 ( -4.191 -1.060 0.000) 4.323 15.001 ( 4.560 5.363 0.000) 7.040 16.220 ( -0.828 -2.043 -0.000) 2.204 16.616 ( -1.416 -1.560 -0.000) 2.107 16.710 ( -4.639 -3.726 0.000) 5.950 17.564 ( 1.059 2.114 0.000) 2.364 18.319 ( -2.533 -1.836 0.000) 3.128 ======================= Grid point 6 (6/51) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 3.260 7.792 -3.674) 9.211 1.641 ( -8.372 12.052 -6.667) 16.118 1.724 ( -3.904 2.056 -2.870) 5.264 1.882 ( -6.281 0.968 -0.581) 6.381 2.077 ( -14.352 -2.086 -0.139) 14.504 2.151 ( 5.321 -25.648 -3.423) 26.417 2.260 ( 5.810 2.387 -0.228) 6.285 2.579 ( 5.910 -5.930 -5.430) 9.978 2.643 ( 2.555 6.317 1.451) 6.966 2.828 ( -3.966 1.252 1.686) 4.487 2.994 ( -1.397 2.397 -4.536) 5.317 3.235 ( 3.209 2.938 -0.954) 4.454 3.348 ( 2.808 3.294 1.856) 4.710 3.491 ( -3.962 5.052 0.623) 6.451 3.591 ( -10.746 -3.144 3.406) 11.704 3.653 ( 3.417 -3.764 -0.945) 5.171 3.805 ( 1.123 8.572 -2.704) 9.058 3.928 ( -5.160 1.231 1.583) 5.536 4.144 ( -2.686 -4.994 5.437) 7.856 4.241 ( 5.673 2.532 -1.500) 6.391 4.546 ( 0.345 1.121 0.588) 1.312 4.864 ( 2.128 -5.762 0.496) 6.163 5.075 ( 2.637 3.738 1.619) 4.853 5.302 ( -1.048 3.732 -1.007) 4.005 5.350 ( -4.485 0.705 1.479) 4.775 5.531 ( 1.908 0.242 -2.757) 3.361 5.556 ( -3.826 10.420 -3.581) 11.664 5.850 ( -2.593 8.411 -3.266) 9.389 6.014 ( 0.734 0.594 1.364) 1.659 6.116 ( -2.929 4.361 -2.473) 5.807 6.213 ( 0.334 2.397 -1.503) 2.849 6.295 ( 0.992 -2.426 2.149) 3.389 6.452 ( -2.833 -0.372 2.586) 3.854 6.541 ( -4.022 -5.040 4.036) 7.607 6.636 ( -2.077 0.686 0.753) 2.313 6.955 ( -0.753 -6.109 2.816) 6.769 7.091 ( 4.615 -7.303 -0.090) 8.639 7.147 ( 7.437 1.395 8.173) 11.137 7.259 ( -1.482 5.420 0.817) 5.678 7.472 ( -0.790 1.658 -4.157) 4.544 7.646 ( 1.797 3.398 0.974) 3.966 7.700 ( 1.523 -0.329 -1.081) 1.896 7.796 ( -1.029 4.230 -0.571) 4.391 7.936 ( -0.546 -5.832 1.826) 6.135 7.977 ( -0.040 -3.685 -2.304) 4.346 8.179 ( -5.021 1.682 1.459) 5.492 8.284 ( 4.224 -3.793 -2.402) 6.164 8.576 ( 5.926 -0.176 4.029) 7.168 8.749 ( 3.244 -9.518 0.126) 10.057 8.858 ( 3.154 1.006 -1.168) 3.510 9.112 ( 2.364 -5.308 -7.521) 9.505 9.245 ( 0.308 -0.123 -5.455) 5.466 9.392 ( -0.094 0.395 -2.081) 2.121 9.693 ( 4.298 -5.992 -1.414) 7.508 9.722 ( 1.111 -0.452 0.942) 1.525 9.949 ( -0.701 -1.952 -0.122) 2.078 10.073 ( 1.969 -3.767 2.971) 5.186 10.151 ( -3.324 -0.467 -0.202) 3.363 10.162 ( -5.517 2.530 3.731) 7.124 10.628 ( -2.786 11.766 -0.993) 12.132 10.844 ( 5.102 -1.512 0.855) 5.390 11.011 ( 4.179 -0.131 -1.867) 4.579 11.103 ( -5.169 2.318 6.864) 8.900 11.182 ( 3.161 -2.437 2.919) 4.945 11.341 ( -0.669 -4.224 0.333) 4.290 11.410 ( 3.135 -1.871 4.226) 5.585 11.681 ( 0.283 -0.739 -1.780) 1.948 11.771 ( 1.096 1.235 -0.179) 1.661 11.943 ( -6.466 -1.820 0.341) 6.726 12.146 ( 0.193 6.994 -3.618) 7.877 12.201 ( 2.140 3.485 -9.000) 9.886 12.322 ( 1.757 -2.083 -6.446) 6.998 12.391 ( -1.204 3.914 1.010) 4.218 12.687 ( 2.535 -6.866 3.462) 8.096 12.806 ( -0.303 -6.543 -8.189) 10.487 13.134 ( -0.482 -4.490 11.205) 12.080 13.159 ( 3.376 4.695 10.077) 11.618 13.548 ( -1.902 0.042 -2.756) 3.349 13.637 ( -6.498 3.437 -6.424) 9.762 13.695 ( -2.759 2.470 0.979) 3.830 14.151 ( 0.564 -0.490 5.436) 5.487 14.325 ( 0.690 -8.916 1.523) 9.072 14.640 ( 11.330 0.244 13.672) 17.759 14.941 ( -2.049 4.919 -1.702) 5.594 15.189 ( -4.329 2.759 -19.558) 20.221 16.394 ( -4.574 2.282 -1.492) 5.325 16.571 ( -2.000 -0.879 1.828) 2.849 16.805 ( -0.669 6.224 1.716) 6.491 17.551 ( 1.350 -2.250 -0.382) 2.651 17.960 ( 6.012 -4.866 4.566) 8.982 ======================= Grid point 9 (7/51) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 0.000 0.000 -0.000) 0.000 1.538 ( -0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 -0.000) 0.000 1.897 ( -0.000 -0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 -0.000) 0.000 2.503 ( -0.000 0.000 0.000) 0.000 2.513 ( 0.000 -0.000 -0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 -0.000) 0.000 3.173 ( 0.000 0.000 -0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.374 ( -0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 -0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 -0.000) 0.000 4.142 ( 0.000 0.000 -0.000) 0.000 4.195 ( 0.000 0.000 -0.000) 0.000 4.537 ( 0.000 0.000 0.000) 0.000 4.675 ( -0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 -0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 -0.000 -0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 0.000) 0.000 5.788 ( 0.000 -0.000 -0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.284 ( 0.000 0.000 -0.000) 0.000 6.303 ( -0.000 0.000 0.000) 0.000 6.360 ( 0.000 0.000 -0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 -0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 7.038 ( 0.000 0.000 -0.000) 0.000 7.061 ( -0.000 -0.000 0.000) 0.000 7.510 ( -0.000 0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 7.615 ( 0.000 0.000 -0.000) 0.000 7.742 ( -0.000 0.000 0.000) 0.000 7.830 ( -0.000 0.000 0.000) 0.000 7.887 ( 0.000 -0.000 -0.000) 0.000 7.911 ( 0.000 0.000 -0.000) 0.000 8.229 ( 0.000 0.000 -0.000) 0.000 8.241 ( 0.000 0.000 0.000) 0.000 8.814 ( 0.000 0.000 0.000) 0.000 8.979 ( 0.000 0.000 0.000) 0.000 9.165 ( 0.000 -0.000 -0.000) 0.000 9.171 ( 0.000 0.000 0.000) 0.000 9.288 ( 0.000 0.000 -0.000) 0.000 9.517 ( 0.000 0.000 -0.000) 0.000 9.679 ( 0.000 0.000 0.000) 0.000 9.774 ( 0.000 0.000 -0.000) 0.000 9.861 ( -0.000 0.000 0.000) 0.000 10.147 ( 0.000 0.000 -0.000) 0.000 10.178 ( 0.000 0.000 0.000) 0.000 10.224 ( 0.000 0.000 -0.000) 0.000 10.232 ( 0.000 -0.000 -0.000) 0.000 11.035 ( -0.000 0.000 0.000) 0.000 11.041 ( 0.000 0.000 -0.000) 0.000 11.068 ( 0.000 -0.000 -0.000) 0.000 11.197 ( 0.000 0.000 0.000) 0.000 11.323 ( 0.000 0.000 -0.000) 0.000 11.406 ( -0.000 0.000 0.000) 0.000 11.640 ( 0.000 -0.000 -0.000) 0.000 11.800 ( 0.000 0.000 -0.000) 0.000 11.829 ( 0.000 0.000 0.000) 0.000 11.896 ( 0.000 0.000 0.000) 0.000 12.208 ( -0.000 -0.000 0.000) 0.000 12.351 ( 0.000 0.000 -0.000) 0.000 12.418 ( 0.000 0.000 0.000) 0.000 13.058 ( 0.000 0.000 -0.000) 0.000 13.194 ( 0.000 0.000 0.000) 0.000 13.230 ( -0.000 -0.000 -0.000) 0.000 13.263 ( -0.000 0.000 0.000) 0.000 13.277 ( 0.000 0.000 0.000) 0.000 13.517 ( 0.000 0.000 0.000) 0.000 13.601 ( 0.000 -0.000 -0.000) 0.000 14.182 ( 0.000 0.000 -0.000) 0.000 14.211 ( -0.000 -0.000 0.000) 0.000 14.782 ( 0.000 -0.000 -0.000) 0.000 14.818 ( 0.000 0.000 -0.000) 0.000 15.105 ( -0.000 0.000 0.000) 0.000 16.194 ( 0.000 0.000 0.000) 0.000 16.572 ( 0.000 0.000 0.000) 0.000 16.619 ( 0.000 0.000 -0.000) 0.000 17.598 ( 0.000 0.000 -0.000) 0.000 18.267 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (8/51) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -5.336 -11.506 -14.001) 18.892 0.869 ( -9.676 -23.084 -16.042) 29.729 1.244 ( 9.142 -21.191 -30.248) 38.047 1.933 ( -1.810 4.195 -5.661) 7.274 2.061 ( 3.559 0.411 -1.579) 3.915 2.186 ( -3.071 -2.557 -2.643) 4.791 2.358 ( -6.549 12.378 1.411) 14.074 2.518 ( 8.609 11.612 0.146) 14.456 2.805 ( -4.763 5.390 4.572) 8.523 2.972 ( 0.683 -2.816 -1.114) 3.104 3.034 ( 0.775 -2.722 -1.176) 3.064 3.160 ( 1.885 13.000 -10.552) 16.849 3.302 ( 0.600 -2.231 0.480) 2.360 3.424 ( -1.710 0.251 -2.438) 2.989 3.581 ( 1.680 -7.050 -4.706) 8.641 3.900 ( -1.398 9.805 6.235) 11.703 4.007 ( 1.757 14.165 3.712) 14.748 4.090 ( 0.228 3.388 2.550) 4.247 4.257 ( 6.274 4.919 0.382) 7.982 4.369 ( 3.401 -6.521 10.536) 12.849 4.426 ( -11.130 -1.517 -1.658) 11.355 4.727 ( 1.455 -8.499 2.775) 9.058 4.845 ( -0.139 -12.437 -1.168) 12.493 5.415 ( 1.478 6.457 -0.242) 6.629 5.464 ( -1.241 3.711 0.669) 3.970 5.665 ( 1.434 7.731 1.612) 8.027 5.784 ( 5.791 2.941 -4.358) 7.822 5.927 ( -7.477 -6.168 -3.936) 10.461 5.973 ( -2.090 -1.022 -0.530) 2.386 6.070 ( -9.451 3.919 0.610) 10.249 6.089 ( -3.557 -3.756 -0.882) 5.248 6.245 ( 14.509 -1.651 -2.351) 14.791 6.589 ( 5.169 -1.499 4.228) 6.844 6.676 ( -3.449 1.564 5.361) 6.563 6.743 ( 2.743 1.155 0.603) 3.037 6.819 ( -3.402 0.476 0.324) 3.451 7.044 ( -2.442 -3.918 7.884) 9.136 7.201 ( 1.689 -6.666 7.420) 10.116 7.386 ( -0.589 -0.323 4.396) 4.447 7.630 ( -1.489 8.815 0.368) 8.948 7.649 ( -0.787 0.286 0.068) 0.841 7.713 ( 2.832 2.447 0.627) 3.795 7.787 ( -6.154 -0.523 1.104) 6.274 7.881 ( 7.120 3.162 -2.052) 8.056 7.976 ( -0.798 0.598 0.959) 1.384 8.125 ( -1.392 -6.197 -0.813) 6.403 8.180 ( 0.805 -9.745 1.725) 9.929 8.333 ( -0.409 -16.812 3.162) 17.112 8.666 ( 1.966 0.288 -2.337) 3.068 8.731 ( -2.368 -5.184 -2.779) 6.341 8.902 ( 3.366 1.203 -1.698) 3.958 9.148 ( -2.372 5.214 -6.621) 8.755 9.244 ( -3.192 0.215 -5.891) 6.704 9.435 ( 5.562 -7.736 -4.430) 10.508 9.745 ( -2.423 -2.398 -4.580) 5.710 9.808 ( -0.008 1.829 4.151) 4.536 10.110 ( 0.236 -0.022 2.681) 2.691 10.276 ( -0.360 9.237 -5.037) 10.528 10.510 ( 1.465 5.992 4.813) 7.824 10.678 ( -0.597 0.421 1.159) 1.370 10.851 ( -3.149 -5.635 1.079) 6.545 10.924 ( 0.671 -0.390 1.326) 1.536 11.194 ( 2.772 -3.264 6.557) 7.832 11.265 ( 0.059 -0.064 3.973) 3.974 11.385 ( -1.176 -3.919 2.744) 4.927 11.541 ( 0.618 6.519 5.916) 8.825 11.640 ( -0.448 0.025 -0.516) 0.684 11.708 ( -1.339 -2.749 1.423) 3.373 11.878 ( 0.300 -2.163 -8.885) 9.149 11.917 ( -0.322 -2.522 -7.339) 7.766 11.980 ( 1.666 -0.617 -7.592) 7.797 12.339 ( 0.680 0.087 2.007) 2.121 12.448 ( 0.854 -2.461 -3.662) 4.494 12.466 ( -0.925 -8.415 10.006) 13.107 12.879 ( 0.078 0.213 7.276) 7.280 13.354 ( -1.133 1.390 0.656) 1.910 13.389 ( -1.137 2.535 11.041) 11.385 13.580 ( 2.885 -5.620 4.553) 7.787 13.781 ( 0.441 13.374 -3.600) 13.857 13.861 ( -0.078 3.000 2.036) 3.627 14.145 ( -1.636 4.349 -4.179) 6.249 14.264 ( 0.416 2.662 1.525) 3.096 14.585 ( 1.312 -14.601 5.218) 15.560 14.771 ( -0.388 10.767 -26.250) 28.375 15.018 ( -0.916 -0.428 -0.890) 1.347 16.397 ( 0.074 3.252 -5.265) 6.189 16.683 ( 0.594 6.505 -1.470) 6.696 16.946 ( -1.194 0.423 2.537) 2.836 17.462 ( -0.478 -1.482 -0.921) 1.809 17.932 ( 0.424 -19.867 21.234) 29.082 ======================= Grid point 16 (9/51) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 2.792 13.847 7.818) 16.145 1.210 ( 20.773 14.100 19.843) 32.001 1.667 ( 15.658 -26.613 -2.735) 30.999 1.810 ( -15.932 10.701 2.822) 19.399 1.898 ( -0.622 1.838 2.749) 3.365 2.040 ( -1.850 -1.333 1.585) 2.777 2.382 ( -3.793 5.006 4.022) 7.458 2.412 ( -8.014 6.061 0.857) 10.085 2.717 ( 3.798 -1.986 -2.690) 5.060 2.837 ( -1.632 -7.655 4.799) 9.181 3.072 ( -4.009 -0.500 6.201) 7.401 3.148 ( 1.844 3.874 3.971) 5.846 3.382 ( 0.261 2.087 0.484) 2.158 3.447 ( 0.189 0.875 1.474) 1.725 3.611 ( -2.882 -9.681 -2.606) 10.431 3.665 ( -1.534 -11.374 0.857) 11.509 3.865 ( 7.125 6.837 -4.853) 11.002 4.028 ( -2.002 -3.572 -4.046) 5.757 4.159 ( 0.285 -4.381 -0.012) 4.390 4.418 ( -1.987 -0.699 -4.643) 5.098 4.476 ( 2.621 2.661 -1.490) 4.021 4.816 ( 1.846 2.210 -2.853) 4.053 5.153 ( -1.610 13.767 -0.229) 13.863 5.291 ( -3.233 -4.545 1.615) 5.806 5.413 ( 2.062 -0.862 -1.739) 2.832 5.556 ( -3.003 -3.442 -1.406) 4.779 5.668 ( -6.262 -7.122 4.191) 10.369 5.956 ( 20.478 -0.550 -3.101) 20.718 5.996 ( 5.509 1.144 0.105) 5.627 6.063 ( -2.113 1.052 6.024) 6.470 6.172 ( -4.361 2.661 0.474) 5.131 6.218 ( -9.202 -1.485 2.239) 9.586 6.514 ( -1.480 -4.813 -3.641) 6.214 6.625 ( -5.666 -7.766 -1.286) 9.699 6.695 ( 1.434 -1.438 -4.523) 4.958 6.882 ( 2.508 5.854 -1.545) 6.554 7.012 ( 2.430 -3.626 0.582) 4.404 7.335 ( 1.743 5.736 -0.446) 6.011 7.351 ( 0.879 -3.962 -3.128) 5.124 7.542 ( -1.646 -1.269 -8.973) 9.211 7.660 ( 1.345 0.732 0.076) 1.533 7.704 ( 1.068 1.195 -0.169) 1.611 7.785 ( -0.158 -0.428 2.083) 2.133 7.825 ( -0.748 -1.036 2.276) 2.611 7.967 ( -1.910 -0.879 -0.101) 2.105 8.235 ( -0.979 -2.536 -3.615) 4.523 8.262 ( 0.646 5.213 -0.469) 5.274 8.544 ( 3.447 0.987 4.131) 5.470 8.704 ( -2.692 5.806 -2.623) 6.916 8.844 ( 1.236 5.485 -0.351) 5.634 8.950 ( -4.907 6.179 5.452) 9.590 9.087 ( 0.586 2.923 6.225) 6.902 9.288 ( 4.735 2.552 -0.688) 5.423 9.611 ( -6.391 5.348 5.080) 9.760 9.747 ( 1.575 -1.869 -2.442) 3.455 9.857 ( 1.896 6.448 2.914) 7.325 10.092 ( 0.804 -3.596 -0.143) 3.688 10.115 ( 0.140 -4.582 0.665) 4.632 10.331 ( -1.391 -10.206 -4.413) 11.206 10.718 ( 2.178 3.217 -1.212) 4.070 10.841 ( -1.321 -2.727 1.137) 3.236 10.999 ( 1.731 6.146 -1.671) 6.601 11.247 ( 1.297 -1.056 -3.587) 3.958 11.285 ( -4.274 1.729 -2.010) 5.029 11.347 ( -0.523 -7.306 -3.151) 7.974 11.461 ( 2.593 -0.852 -4.070) 4.901 11.645 ( 0.164 0.938 1.038) 1.409 11.740 ( 3.060 -0.400 2.650) 4.068 11.842 ( -1.601 -2.019 2.715) 3.743 11.978 ( -1.141 4.292 9.070) 10.099 12.074 ( -1.351 6.028 6.816) 9.199 12.352 ( -0.774 0.916 -1.803) 2.165 12.479 ( -4.834 0.454 0.850) 4.929 12.619 ( 3.294 5.874 -15.670) 17.055 12.874 ( -0.193 -0.097 -7.521) 7.524 13.304 ( 5.092 -3.724 -6.972) 9.403 13.350 ( -1.804 -4.213 1.402) 4.793 13.526 ( 3.189 -5.064 2.659) 6.549 13.666 ( -8.569 1.377 -10.136) 13.344 13.786 ( -0.603 -4.475 -3.714) 5.846 14.094 ( 5.867 -1.852 7.758) 9.902 14.196 ( -2.002 -3.390 3.246) 5.103 14.541 ( -2.609 -7.604 27.312) 28.470 14.968 ( 2.904 10.285 -6.342) 12.428 15.069 ( -0.118 11.105 -2.728) 11.436 16.317 ( -0.427 -4.151 5.256) 6.711 16.582 ( -0.372 -4.151 0.603) 4.211 16.931 ( 1.022 -1.176 -2.497) 2.944 17.500 ( 0.858 1.923 0.659) 2.206 18.124 ( -0.126 1.766 -13.227) 13.345 ======================= Grid point 17 (10/51) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 1.802 -9.456 -5.146) 10.915 1.358 ( 4.370 -4.976 -0.381) 6.633 1.454 ( -2.314 5.628 5.178) 7.990 1.795 ( -7.018 2.137 0.606) 7.361 2.106 ( 0.325 3.079 -1.325) 3.368 2.281 ( 19.356 6.826 -1.967) 20.619 2.491 ( 5.332 5.895 2.605) 8.365 2.612 ( -7.963 21.074 4.221) 22.921 2.671 ( -2.514 -0.394 3.404) 4.250 2.804 ( 3.864 1.666 3.082) 5.216 2.847 ( -7.853 -5.160 1.632) 9.537 3.191 ( -1.506 -2.103 2.415) 3.538 3.350 ( 0.148 -5.985 -1.135) 6.093 3.421 ( -0.963 -3.323 2.525) 4.283 3.481 ( -1.695 -0.959 1.266) 2.322 3.486 ( -0.131 -0.022 2.104) 2.108 3.836 ( -9.329 0.729 -1.678) 9.507 4.070 ( 0.276 3.129 -5.340) 6.196 4.229 ( 0.925 -3.888 -6.523) 7.650 4.322 ( 4.190 1.849 -1.470) 4.810 4.542 ( 2.117 -3.870 -0.723) 4.470 4.916 ( 3.618 0.687 -1.679) 4.047 5.106 ( -21.948 3.107 -0.324) 22.170 5.217 ( 0.911 0.468 2.553) 2.751 5.315 ( 0.138 -10.041 4.568) 11.032 5.489 ( 0.080 -0.628 0.088) 0.639 5.540 ( -0.775 4.993 -2.717) 5.737 5.744 ( -8.404 6.021 2.585) 10.657 5.998 ( 3.306 -4.220 -0.669) 5.403 6.098 ( -8.047 1.069 -1.374) 8.233 6.155 ( -1.742 -0.534 2.946) 3.464 6.345 ( 4.391 -1.779 -0.180) 4.741 6.448 ( -1.263 -1.281 0.965) 2.041 6.499 ( 0.892 0.478 -0.485) 1.122 6.646 ( -0.949 -2.750 -2.747) 4.001 6.983 ( 2.666 -1.094 -0.932) 3.028 7.127 ( 4.679 -0.201 0.539) 4.714 7.250 ( -8.419 1.079 0.389) 8.497 7.332 ( 7.094 -6.310 -2.740) 9.882 7.503 ( 2.194 1.054 -3.830) 4.537 7.640 ( -8.860 -3.386 0.923) 9.530 7.709 ( -1.215 0.817 1.156) 1.865 7.789 ( 0.990 4.989 -1.769) 5.385 7.907 ( 3.341 -0.519 2.885) 4.445 7.945 ( 1.315 1.915 0.610) 2.402 8.109 ( 1.131 -4.976 -1.421) 5.297 8.325 ( -0.051 1.241 1.440) 1.902 8.630 ( 5.916 -2.360 1.954) 6.663 8.820 ( 2.728 4.653 -5.125) 7.441 9.032 ( 9.662 0.871 3.105) 10.186 9.098 ( -1.175 8.629 -4.064) 9.610 9.210 ( 0.303 4.347 -2.523) 5.035 9.322 ( 2.401 -4.541 2.301) 5.629 9.636 ( 1.002 2.069 6.115) 6.532 9.748 ( 0.792 -0.200 0.092) 0.822 9.999 ( 4.091 0.956 -1.872) 4.599 10.089 ( 2.218 -1.359 1.329) 2.920 10.118 ( 4.892 -1.519 0.189) 5.126 10.164 ( 0.536 0.676 -2.080) 2.252 10.522 ( -16.260 -2.975 1.360) 16.585 10.903 ( 2.896 3.297 2.689) 5.147 11.057 ( -1.120 -9.189 -3.251) 9.811 11.106 ( -0.032 -2.479 -4.904) 5.495 11.265 ( -1.519 0.182 0.912) 1.781 11.302 ( 1.158 -0.434 1.395) 1.864 11.502 ( 4.409 -3.169 -3.571) 6.499 11.660 ( -1.989 1.868 0.587) 2.790 11.778 ( 0.577 1.652 5.163) 5.451 11.809 ( -0.739 0.197 -1.608) 1.781 11.987 ( -2.843 2.114 9.836) 10.455 12.166 ( -2.225 4.870 3.832) 6.584 12.360 ( -0.143 0.864 -3.465) 3.574 12.407 ( 1.270 -0.003 0.612) 1.410 12.842 ( 7.769 -0.493 -9.647) 12.397 12.876 ( 0.016 1.452 -10.806) 10.903 13.175 ( -0.880 -5.294 5.941) 8.006 13.394 ( 6.075 0.296 -8.263) 10.260 13.474 ( -10.312 0.857 -5.489) 11.713 13.605 ( 0.615 4.508 0.883) 4.634 13.635 ( -3.182 -3.483 -0.197) 4.721 14.156 ( 3.145 -4.531 1.418) 5.695 14.216 ( 8.894 -3.319 11.188) 14.673 14.378 ( 1.631 -5.233 16.812) 17.683 14.978 ( -4.895 -0.757 0.273) 4.961 15.388 ( -5.854 17.975 -15.041) 24.158 16.231 ( -0.348 -2.160 7.829) 8.129 16.545 ( 2.010 -0.690 0.816) 2.276 16.811 ( -7.248 -2.252 -1.092) 7.667 17.568 ( 2.032 0.598 0.009) 2.118 18.115 ( 3.256 -5.220 -6.082) 8.651 ======================= Grid point 19 (11/51) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 6.843 -3.227 -8.002) 11.012 1.130 ( 8.898 8.945 -19.525) 23.247 1.464 ( -21.796 -4.733 4.356) 22.726 1.805 ( -2.995 -5.073 -5.123) 7.807 2.116 ( -3.747 3.465 -0.846) 5.173 2.182 ( 18.211 14.230 -2.468) 23.242 2.417 ( 7.137 3.155 -1.246) 7.902 2.589 ( 6.961 3.301 -0.892) 7.755 2.712 ( -4.167 3.464 0.010) 5.418 2.824 ( -3.970 -2.045 -5.272) 6.909 3.022 ( -0.139 -6.264 -7.256) 9.587 3.072 ( 2.327 -5.854 -3.928) 7.424 3.354 ( -0.948 -2.492 1.571) 3.095 3.472 ( -5.125 -0.404 -2.833) 5.870 3.538 ( -13.720 -8.482 3.408) 16.486 3.716 ( 7.661 -5.280 -2.024) 9.522 3.736 ( -0.751 6.323 7.231) 9.635 4.039 ( -5.309 -4.268 1.033) 6.890 4.114 ( -2.180 -0.004 0.222) 2.191 4.455 ( -0.412 4.667 5.075) 6.908 4.494 ( 2.246 -1.164 5.823) 6.349 4.853 ( 1.189 5.121 -0.673) 5.300 5.129 ( 5.326 -7.938 -0.989) 9.610 5.294 ( -7.263 -7.693 -1.820) 10.735 5.349 ( 0.899 0.509 1.361) 1.709 5.519 ( 0.727 -4.283 3.000) 5.280 5.601 ( -1.113 -1.862 1.730) 2.775 5.768 ( 0.576 -4.253 -7.024) 8.231 5.904 ( 2.607 -5.189 -1.519) 6.002 5.963 ( -2.051 1.082 0.366) 2.348 6.236 ( 1.219 2.708 -2.326) 3.772 6.397 ( -0.393 -0.567 3.956) 4.016 6.534 ( -6.356 1.182 2.406) 6.898 6.624 ( -1.927 -4.607 2.770) 5.711 6.743 ( -10.667 -0.646 1.451) 10.784 6.954 ( -2.100 3.691 -0.540) 4.281 7.037 ( 7.209 10.939 -0.585) 13.114 7.244 ( -4.003 -7.065 -0.362) 8.128 7.309 ( 0.995 -0.735 0.547) 1.352 7.510 ( 4.871 -0.121 9.659) 10.819 7.619 ( -1.130 -3.128 0.984) 3.468 7.693 ( 2.413 -4.411 0.895) 5.107 7.727 ( -0.139 0.306 -2.978) 2.997 7.945 ( -4.256 6.471 -0.741) 7.781 8.032 ( -1.135 1.828 -2.431) 3.247 8.214 ( 5.395 -0.696 -2.629) 6.042 8.288 ( -0.842 0.762 4.725) 4.860 8.512 ( -0.389 1.844 -0.453) 1.938 8.775 ( 5.760 3.159 -1.465) 6.730 8.882 ( 5.125 3.010 0.614) 5.975 9.043 ( 4.460 5.373 -3.688) 7.897 9.145 ( 2.701 6.777 -3.713) 8.186 9.254 ( 7.700 -0.092 2.138) 7.992 9.719 ( -1.393 0.824 -1.235) 2.036 9.772 ( -0.548 2.761 -3.277) 4.320 9.852 ( 10.455 5.067 -1.578) 11.725 10.079 ( -6.767 -0.500 -2.802) 7.342 10.135 ( -1.460 1.446 3.039) 3.669 10.307 ( -8.046 -3.660 0.990) 8.895 10.635 ( -2.134 -8.644 5.362) 10.393 10.816 ( 0.830 2.240 -1.768) 2.972 10.970 ( 6.133 -0.799 1.356) 6.332 11.238 ( -2.697 -1.100 4.711) 5.539 11.335 ( -2.529 -1.544 2.127) 3.648 11.388 ( -2.827 -4.200 0.389) 5.077 11.413 ( -0.644 6.888 0.742) 6.958 11.641 ( 0.353 -0.578 -1.542) 1.684 11.724 ( -1.028 1.303 -1.660) 2.348 11.860 ( -0.709 -0.105 -2.825) 2.915 11.969 ( 2.808 -1.080 -6.383) 7.056 12.114 ( 6.000 1.964 -8.530) 10.612 12.377 ( 0.375 1.325 -0.139) 1.384 12.410 ( 4.591 -5.523 14.577) 16.250 12.756 ( 4.065 9.948 3.489) 11.299 12.881 ( -0.209 0.293 8.799) 8.806 13.232 ( -4.183 -1.816 4.886) 6.683 13.373 ( -7.133 0.178 -2.887) 7.697 13.437 ( -2.903 -4.437 -0.285) 5.310 13.728 ( 0.692 -3.307 6.624) 7.436 13.740 ( -0.731 -4.480 3.191) 5.548 14.082 ( -1.475 5.594 -3.515) 6.769 14.332 ( -4.527 7.802 -7.500) 11.731 14.586 ( -6.317 2.655 -22.820) 23.827 14.883 ( 7.758 -3.908 6.539) 10.873 15.014 ( 11.232 -4.829 3.034) 12.597 16.310 ( -2.961 -1.133 -4.708) 5.676 16.608 ( -4.354 1.611 -0.099) 4.644 16.821 ( -0.702 -7.392 1.787) 7.638 17.524 ( 1.499 2.481 -0.915) 3.040 18.166 ( 0.167 2.883 11.501) 11.858 ======================= Grid point 20 (12/51) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 5.825 -10.129 0.636) 11.702 1.531 ( 6.086 11.160 -6.704) 14.371 1.723 ( -0.338 7.278 -1.734) 7.489 1.833 ( -3.232 5.213 3.786) 7.208 2.013 ( -11.979 2.873 2.621) 12.595 2.170 ( -17.950 -4.320 0.386) 18.467 2.507 ( -1.909 -4.314 5.456) 7.213 2.639 ( 7.572 -5.652 -4.145) 10.318 2.701 ( -3.083 1.991 5.405) 6.533 2.869 ( 5.115 -6.507 3.629) 9.037 3.020 ( -2.822 -2.655 -2.669) 4.705 3.047 ( -0.160 13.473 0.270) 13.477 3.340 ( -0.493 -2.818 1.405) 3.188 3.373 ( -0.474 2.297 -0.534) 2.405 3.477 ( 2.015 12.283 1.304) 12.515 3.586 ( -1.190 0.524 0.398) 1.360 3.692 ( -3.882 2.620 1.930) 5.065 4.055 ( -3.442 -1.908 -7.048) 8.072 4.155 ( -1.150 -2.596 1.323) 3.132 4.405 ( 5.054 -4.998 -8.101) 10.778 4.518 ( 3.048 0.035 -1.501) 3.397 4.860 ( -10.071 7.019 0.301) 12.280 4.962 ( -0.601 0.559 2.926) 3.038 5.171 ( 2.067 -3.083 4.254) 5.646 5.311 ( 2.374 4.266 2.995) 5.728 5.534 ( 0.204 0.935 -3.944) 4.058 5.611 ( 1.390 1.099 -2.968) 3.457 5.812 ( -2.956 5.530 0.383) 6.282 5.950 ( -6.367 4.965 -2.908) 8.582 6.023 ( -0.814 0.414 1.242) 1.542 6.181 ( 4.855 1.458 -0.431) 5.088 6.297 ( -1.211 -1.624 0.574) 2.105 6.369 ( -1.514 -0.556 3.778) 4.108 6.537 ( -1.857 1.533 -0.332) 2.430 6.616 ( -0.813 -0.126 0.114) 0.830 6.988 ( 1.207 0.448 0.563) 1.405 7.041 ( -2.908 -4.460 2.147) 5.741 7.154 ( -3.477 0.633 0.303) 3.547 7.324 ( 5.114 -5.243 0.089) 7.325 7.513 ( 4.320 -6.728 -0.621) 8.019 7.574 ( 1.682 2.654 -0.006) 3.142 7.731 ( 0.078 1.962 -3.176) 3.734 7.833 ( -3.027 -2.610 -1.905) 4.428 7.921 ( -0.070 0.763 4.837) 4.897 8.013 ( 2.482 5.343 -0.572) 5.919 8.104 ( -1.812 0.395 -3.132) 3.641 8.397 ( 1.521 1.065 4.808) 5.154 8.604 ( 4.038 -9.099 -2.716) 10.319 8.898 ( -0.898 0.049 -3.819) 3.924 8.998 ( 2.235 -13.004 -0.088) 13.195 9.236 ( 3.778 3.946 0.598) 5.495 9.340 ( 8.093 -0.608 -1.822) 8.318 9.385 ( -2.916 6.189 -5.672) 8.887 9.705 ( 3.151 -0.084 3.101) 4.422 9.757 ( 0.956 -1.990 2.923) 3.663 9.992 ( -6.234 -3.606 -1.069) 7.281 10.075 ( -0.124 -0.967 1.062) 1.442 10.130 ( -0.624 -3.291 1.246) 3.574 10.188 ( 0.061 -2.478 1.176) 2.743 10.397 ( -0.003 12.025 -1.823) 12.163 10.894 ( 3.361 -4.191 -0.975) 5.460 10.963 ( 0.411 -0.454 2.709) 2.778 11.095 ( 1.743 -0.669 -4.323) 4.709 11.195 ( -1.719 -1.990 1.388) 2.973 11.323 ( 2.695 -0.301 3.728) 4.610 11.483 ( 3.102 -6.845 -1.306) 7.627 11.660 ( -6.164 6.258 3.802) 9.572 11.764 ( -1.258 -1.685 -1.739) 2.729 11.837 ( 0.972 1.379 2.363) 2.904 12.016 ( -1.264 4.601 4.534) 6.583 12.252 ( 2.122 1.725 -0.688) 2.820 12.360 ( -2.313 1.795 -2.334) 3.744 12.440 ( 1.826 0.082 3.047) 3.554 12.858 ( 2.066 -2.880 -8.862) 9.545 12.958 ( 5.417 -2.009 -6.195) 8.471 13.099 ( -0.145 -3.248 0.234) 3.260 13.233 ( -8.395 -3.639 -7.459) 11.805 13.528 ( -1.113 0.985 4.138) 4.397 13.569 ( 0.028 4.502 0.469) 4.527 13.711 ( -0.625 4.840 -2.199) 5.352 14.085 ( 4.059 -7.014 1.986) 8.344 14.321 ( 3.480 -1.139 13.740) 14.220 14.387 ( 8.561 -6.854 6.970) 12.994 14.864 ( -3.458 1.564 0.251) 3.803 15.506 ( -11.154 10.977 -17.190) 23.246 16.225 ( 0.199 0.935 9.398) 9.446 16.602 ( -2.469 -1.478 -1.083) 3.075 16.658 ( -0.869 4.596 0.873) 4.758 17.590 ( 0.660 -1.162 0.177) 1.348 18.078 ( 5.396 -6.130 -3.140) 8.750 ======================= Grid point 21 (13/51) ======================= q-point: ( 0.29 -0.04 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -10.022 14.236 3.593) 17.777 1.312 ( -14.793 -10.083 -2.305) 18.050 1.412 ( -15.050 -3.274 9.402) 18.045 1.789 ( -1.229 5.923 -0.311) 6.058 2.043 ( 3.429 -0.520 -1.169) 3.660 2.220 ( 5.076 -3.586 3.252) 7.014 2.559 ( -0.083 0.434 3.665) 3.691 2.586 ( 0.977 -5.755 -0.151) 5.840 2.722 ( 11.659 -3.635 0.683) 12.232 2.874 ( 7.915 2.825 0.674) 8.431 2.995 ( -18.125 -1.085 2.737) 18.363 3.108 ( -4.948 2.301 3.437) 6.450 3.269 ( -0.429 1.994 0.552) 2.113 3.349 ( 2.594 2.071 1.776) 3.765 3.508 ( 0.526 6.277 0.079) 6.299 3.750 ( -0.001 -6.465 -3.104) 7.171 3.845 ( -3.465 4.919 -1.792) 6.278 3.920 ( 3.538 6.184 -1.822) 7.354 4.072 ( 1.113 -2.364 -0.329) 2.634 4.430 ( 2.871 -2.120 -6.304) 7.244 4.541 ( -2.150 -0.953 -1.619) 2.855 4.862 ( 0.131 -3.681 1.085) 3.840 5.064 ( 4.890 14.336 2.273) 15.316 5.243 ( 2.823 1.336 3.967) 5.049 5.387 ( -2.415 -0.411 -3.189) 4.021 5.572 ( -1.000 10.365 -2.434) 10.693 5.636 ( -5.088 -1.932 -5.078) 7.444 5.829 ( -6.539 2.712 2.919) 7.657 5.901 ( 3.139 -2.058 0.095) 3.754 6.008 ( -6.403 9.015 1.336) 11.138 6.243 ( 0.099 -2.632 3.073) 4.047 6.353 ( 4.670 2.784 -4.153) 6.842 6.451 ( 1.287 -5.540 0.202) 5.691 6.506 ( 7.970 2.277 -0.486) 8.303 6.623 ( 0.747 0.948 -0.219) 1.226 6.904 ( 2.065 -2.948 2.345) 4.295 7.088 ( 1.165 -5.633 1.945) 6.072 7.192 ( 0.743 5.761 -1.485) 5.995 7.297 ( 3.875 -1.755 -0.396) 4.272 7.533 ( 0.972 3.736 -2.044) 4.369 7.652 ( -1.306 -0.899 -0.863) 1.806 7.725 ( -0.696 -0.504 0.373) 0.937 7.768 ( -2.567 5.189 -1.557) 5.995 7.882 ( 1.122 -5.805 3.256) 6.750 8.024 ( -2.233 -2.260 0.693) 3.251 8.177 ( 5.617 -0.023 -3.981) 6.885 8.341 ( -2.813 -1.702 2.674) 4.238 8.512 ( -1.168 -1.882 -0.137) 2.219 8.826 ( 1.508 -5.096 -0.884) 5.388 8.893 ( 2.029 -2.681 2.937) 4.464 9.208 ( -8.962 -2.499 -3.651) 9.994 9.281 ( -8.965 -3.869 -4.673) 10.825 9.370 ( -2.748 -1.334 -0.809) 3.160 9.698 ( 0.436 -2.819 2.931) 4.090 9.753 ( 1.409 -3.138 4.516) 5.677 9.920 ( 5.751 1.152 -2.541) 6.392 10.021 ( -3.457 -1.459 3.382) 5.052 10.080 ( 1.644 -0.925 -0.158) 1.893 10.181 ( 4.353 -2.654 0.688) 5.145 10.640 ( -1.273 11.440 -3.628) 12.069 10.854 ( -2.645 -1.153 3.072) 4.214 11.057 ( 0.649 0.277 -2.742) 2.831 11.098 ( 5.925 1.391 -3.143) 6.849 11.281 ( 5.189 4.373 -1.646) 6.982 11.342 ( 0.590 -4.543 -0.112) 4.583 11.387 ( 2.332 -4.236 2.432) 5.413 11.665 ( -3.160 3.717 5.382) 7.264 11.711 ( -0.004 -2.007 0.261) 2.024 11.859 ( 0.153 -0.442 -0.829) 0.952 12.056 ( -5.299 4.267 4.949) 8.413 12.208 ( -3.047 -2.456 6.430) 7.527 12.375 ( 0.562 -0.512 0.871) 1.156 12.499 ( -3.383 5.512 -11.616) 13.295 12.774 ( 1.942 -11.504 -4.349) 12.451 12.901 ( -2.339 -1.446 -5.830) 6.446 13.140 ( 6.306 3.144 -0.447) 7.060 13.179 ( 5.075 0.180 -5.456) 7.454 13.500 ( -4.420 2.740 1.076) 5.311 13.667 ( 2.285 2.824 0.271) 3.643 13.780 ( -0.754 2.164 -8.747) 9.042 14.029 ( 3.461 -5.984 5.202) 8.651 14.265 ( 1.584 -6.897 8.757) 11.259 14.442 ( 7.670 -3.679 18.274) 20.157 14.925 ( -0.852 5.999 -0.172) 6.062 15.382 ( -18.338 6.254 -14.928) 24.459 16.255 ( 2.077 -0.122 7.285) 7.576 16.537 ( 1.667 -1.567 1.163) 2.567 16.812 ( 0.643 7.215 -1.512) 7.400 17.550 ( -0.897 -2.137 0.623) 2.400 18.104 ( 5.651 -3.017 -5.581) 8.496 ======================= Grid point 22 (14/51) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -4.256 28.651 -2.217) 29.050 1.493 ( 16.308 6.407 3.754) 17.919 1.534 ( 10.123 6.738 -2.507) 12.416 1.679 ( 2.596 -2.356 -6.080) 7.019 2.000 ( -13.558 -5.314 4.144) 15.140 2.124 ( -6.551 -8.492 -5.317) 11.971 2.566 ( -5.981 -1.312 -4.547) 7.627 2.588 ( 5.386 -1.112 -2.430) 6.012 2.739 ( 6.885 -13.876 -2.806) 15.742 2.829 ( 1.383 -7.904 -1.949) 8.257 3.002 ( -0.267 -0.737 2.893) 2.998 3.059 ( -0.558 11.049 -0.109) 11.063 3.325 ( 2.102 4.490 0.166) 4.960 3.348 ( 3.941 0.360 -0.814) 4.040 3.384 ( 0.077 -1.564 -2.769) 3.181 3.644 ( -2.995 -11.203 1.126) 11.651 3.714 ( -2.782 -4.728 -3.899) 6.730 3.997 ( 2.199 6.386 9.536) 11.686 4.143 ( -0.218 3.086 -2.056) 3.714 4.468 ( -0.943 2.978 8.689) 9.234 4.548 ( 0.337 -0.772 2.090) 2.254 4.747 ( -0.913 -10.960 1.132) 11.056 4.960 ( 0.080 1.921 -5.000) 5.357 5.221 ( -1.775 0.549 -3.597) 4.048 5.386 ( -4.182 -0.266 -4.122) 5.878 5.515 ( 1.220 2.235 2.680) 3.697 5.644 ( 1.457 -1.312 2.609) 3.264 5.708 ( 7.103 -7.338 1.215) 10.284 5.813 ( 2.436 -6.863 2.141) 7.591 6.016 ( -0.070 5.697 -2.820) 6.357 6.278 ( -2.344 -1.369 2.429) 3.643 6.309 ( -1.165 1.597 0.348) 2.008 6.392 ( -5.086 -6.905 -0.369) 8.584 6.512 ( -0.463 1.144 -1.088) 1.645 6.603 ( 0.182 -0.973 0.430) 1.079 6.954 ( 0.310 -1.274 0.791) 1.531 7.076 ( 0.237 -1.224 -3.008) 3.256 7.147 ( -5.982 0.879 -3.087) 6.789 7.392 ( -1.533 1.543 5.727) 6.126 7.528 ( 4.587 0.077 1.707) 4.895 7.636 ( -4.073 2.992 -0.262) 5.061 7.730 ( 5.470 1.844 1.090) 5.874 7.742 ( -1.295 0.879 -1.391) 2.094 7.951 ( -1.836 -0.358 -3.163) 3.675 7.995 ( 2.870 -4.165 1.157) 5.189 8.148 ( -5.225 -1.148 5.359) 7.572 8.357 ( 4.615 -0.618 -7.846) 9.123 8.667 ( -1.605 11.754 5.812) 13.210 8.881 ( 1.227 1.343 -3.516) 3.959 9.035 ( -0.119 7.395 3.404) 8.142 9.243 ( 2.226 -1.526 0.305) 2.716 9.291 ( 4.222 -2.466 3.285) 5.890 9.430 ( 3.473 7.794 -0.263) 8.536 9.758 ( 0.040 2.457 -0.934) 2.629 9.795 ( 0.681 -1.115 -7.071) 7.190 9.871 ( -6.153 -3.392 3.615) 7.902 10.052 ( 1.054 3.460 -0.379) 3.636 10.152 ( -0.436 4.606 -3.497) 5.799 10.235 ( -1.286 1.287 -0.490) 1.884 10.381 ( 1.369 -11.974 3.686) 12.603 10.929 ( -0.957 5.761 -0.809) 5.896 11.038 ( -5.180 -1.654 2.498) 5.984 11.083 ( 3.199 -0.136 0.511) 3.242 11.201 ( -2.955 -3.023 1.262) 4.412 11.361 ( -0.163 -0.212 -1.913) 1.932 11.515 ( -0.924 4.291 0.366) 4.404 11.581 ( 0.647 -3.474 -6.004) 6.967 11.756 ( -0.106 1.866 1.747) 2.559 11.854 ( -0.047 -0.620 -1.174) 1.328 11.982 ( 1.806 -2.244 -4.682) 5.497 12.259 ( 3.832 1.902 -5.535) 6.995 12.320 ( -0.522 -4.619 9.928) 10.962 12.450 ( 0.873 0.656 -0.235) 1.117 12.877 ( -0.459 0.252 10.089) 10.102 13.030 ( 4.580 6.135 2.126) 7.946 13.081 ( -5.170 0.102 0.479) 5.193 13.220 ( -5.966 2.952 2.775) 7.212 13.457 ( 4.428 -1.107 -2.431) 5.171 13.600 ( -1.986 -3.462 -1.480) 4.257 13.680 ( 2.199 -5.536 2.833) 6.596 14.170 ( -3.560 5.333 -0.003) 6.412 14.359 ( -1.038 2.025 -15.525) 15.691 14.584 ( -9.427 10.070 -4.923) 14.646 14.831 ( -0.294 -2.458 0.531) 2.532 15.196 ( 17.296 -11.316 11.450) 23.628 16.253 ( -1.472 -0.238 -5.034) 5.251 16.570 ( -1.071 1.329 -0.823) 1.895 16.670 ( -0.557 -5.502 0.754) 5.582 17.591 ( 0.512 1.521 -0.718) 1.758 18.170 ( -3.352 2.763 5.070) 6.677 ======================= Grid point 23 (15/51) ======================= q-point: (-0.21 -0.04 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -20.507 0.418 7.697) 21.908 1.420 ( -5.049 17.338 1.195) 18.098 1.522 ( -4.974 -10.597 -1.853) 11.852 1.702 ( -0.260 0.047 -7.791) 7.795 1.983 ( 13.211 -7.531 1.476) 15.278 2.190 ( 13.534 -3.135 -1.448) 13.968 2.520 ( 0.580 -6.663 -6.237) 9.145 2.579 ( 8.535 -2.629 1.044) 8.992 2.684 ( -1.863 0.917 -3.180) 3.798 2.816 ( 3.516 1.758 -3.624) 5.347 2.964 ( -12.833 -2.852 -1.785) 13.267 3.092 ( 3.219 -0.781 0.972) 3.452 3.320 ( -0.533 -0.966 1.346) 1.741 3.394 ( 1.861 0.604 -1.788) 2.650 3.448 ( -0.685 8.727 1.305) 8.851 3.580 ( 9.315 -2.212 -0.190) 9.576 3.610 ( -2.776 -0.502 -6.068) 6.692 4.062 ( 0.301 -1.611 8.896) 9.045 4.183 ( 1.583 0.800 -0.520) 1.848 4.451 ( -4.906 -1.188 7.504) 9.043 4.553 ( 0.487 0.995 2.768) 2.981 4.753 ( 11.377 0.683 1.542) 11.502 4.964 ( -1.139 -0.111 -4.193) 4.347 5.242 ( -0.419 -0.236 -3.038) 3.076 5.348 ( -3.502 9.656 -5.922) 11.856 5.527 ( -1.812 -0.096 1.759) 2.527 5.560 ( -2.404 -4.468 -0.005) 5.074 5.623 ( 2.637 -8.761 1.455) 9.264 5.900 ( 10.092 -0.115 3.237) 10.599 6.062 ( -1.673 1.019 -2.305) 3.025 6.187 ( -4.901 1.881 0.484) 5.272 6.344 ( 2.878 3.726 -0.204) 4.713 6.381 ( 3.687 -0.182 0.640) 3.747 6.525 ( -0.773 1.560 -1.501) 2.298 6.612 ( 1.797 -0.268 2.087) 2.767 6.979 ( 4.391 0.257 1.350) 4.601 7.061 ( 2.194 0.660 -1.809) 2.919 7.223 ( -0.472 3.559 -2.328) 4.279 7.392 ( 3.128 3.129 1.044) 4.545 7.508 ( 1.777 -3.417 5.461) 6.683 7.632 ( -9.206 -1.304 0.874) 9.339 7.714 ( -1.061 1.292 0.834) 1.868 7.843 ( -2.980 -6.490 0.397) 7.152 7.876 ( 3.919 2.178 -2.389) 5.080 7.949 ( 0.960 2.610 -2.798) 3.945 8.142 ( -0.734 3.166 4.607) 5.638 8.338 ( -0.873 -3.840 -5.493) 6.759 8.758 ( -6.132 3.804 1.402) 7.351 8.875 ( -2.152 -3.168 3.411) 5.129 9.102 ( -1.162 -8.584 4.136) 9.600 9.198 ( 0.249 5.219 0.045) 5.225 9.226 ( -4.448 -3.032 -0.958) 5.467 9.411 ( -8.522 -0.704 -2.416) 8.885 9.681 ( -2.360 -0.234 -3.528) 4.251 9.765 ( -1.299 -0.360 -0.762) 1.548 10.042 ( 6.132 0.149 2.989) 6.824 10.130 ( -2.794 3.735 2.602) 5.341 10.180 ( 0.498 -3.541 -2.201) 4.199 10.198 ( 2.463 4.153 -2.128) 5.276 10.233 ( 0.758 -2.503 -1.263) 2.905 10.970 ( -3.678 0.586 -1.369) 3.968 11.021 ( 1.685 6.794 2.790) 7.535 11.106 ( 0.807 -1.533 3.248) 3.681 11.205 ( 3.238 -0.283 0.388) 3.274 11.333 ( -1.518 0.621 -3.055) 3.467 11.565 ( -0.139 -0.262 0.711) 0.770 11.574 ( 3.341 0.639 -3.054) 4.571 11.785 ( 0.910 0.330 2.106) 2.318 11.817 ( -2.401 -0.213 -2.965) 3.821 11.966 ( 0.281 -0.909 -6.486) 6.556 12.183 ( -3.475 -3.582 0.407) 5.008 12.341 ( 2.003 -0.560 3.704) 4.248 12.442 ( -1.668 -0.455 -2.111) 2.729 12.873 ( -0.197 0.008 10.165) 10.167 12.992 ( -4.848 0.991 7.931) 9.348 13.167 ( -0.925 0.266 -4.337) 4.443 13.282 ( 7.017 3.619 2.266) 8.214 13.473 ( -1.232 -3.863 1.648) 4.377 13.560 ( 2.471 2.402 -1.109) 3.620 13.621 ( 0.172 -2.422 0.488) 2.477 14.210 ( -1.408 3.941 -0.576) 4.224 14.336 ( -3.388 1.057 -17.220) 17.582 14.542 ( -12.874 8.197 -2.080) 15.403 14.868 ( 4.685 1.260 -0.137) 4.853 15.205 ( 11.495 -16.819 11.274) 23.284 16.237 ( -0.804 1.536 -5.357) 5.631 16.587 ( -1.671 -0.104 -0.253) 1.694 16.660 ( 6.242 1.889 0.249) 6.527 17.598 ( -0.885 -0.429 -0.463) 1.087 18.177 ( -2.260 3.234 5.342) 6.641 ======================= Grid point 25 (16/51) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -11.695 -0.549 10.945) 16.027 1.046 ( -19.244 -0.294 23.733) 30.556 1.490 ( -12.485 29.491 14.474) 35.144 1.867 ( 3.156 -4.895 6.144) 8.466 2.027 ( 4.811 -7.467 -2.673) 9.276 2.214 ( 2.978 -9.018 0.372) 9.504 2.277 ( -6.384 5.337 3.683) 9.099 2.639 ( 13.112 8.846 -1.788) 15.918 2.701 ( -4.472 -12.948 -5.046) 14.598 2.925 ( 5.820 1.632 0.693) 6.084 3.021 ( 1.762 -4.724 6.698) 8.383 3.067 ( 5.358 -3.915 10.921) 12.779 3.290 ( -1.575 3.787 -2.178) 4.644 3.517 ( -4.584 -0.496 0.702) 4.664 3.556 ( 3.113 5.751 6.138) 8.969 3.803 ( 1.798 -6.396 -7.587) 10.085 3.895 ( 14.249 -11.825 -0.347) 18.520 4.105 ( 5.846 1.436 -1.822) 6.289 4.145 ( -4.738 -4.263 -2.853) 6.983 4.401 ( 1.259 5.381 -10.865) 12.190 4.515 ( -5.773 -2.978 -0.250) 6.501 4.796 ( -4.619 5.024 -1.596) 7.009 4.937 ( -8.153 9.024 1.548) 12.260 5.364 ( 4.847 -2.627 -0.599) 5.545 5.476 ( 0.999 -3.216 0.653) 3.430 5.594 ( 10.292 -5.739 -2.202) 11.988 5.649 ( 8.928 -7.083 0.624) 11.414 5.775 ( 5.399 -6.964 9.009) 12.602 5.948 ( -3.594 -4.165 0.357) 5.513 5.992 ( -4.685 -0.880 1.737) 5.073 6.172 ( -3.767 4.655 1.594) 6.197 6.393 ( 1.342 2.427 -2.260) 3.578 6.628 ( 5.254 4.140 -3.838) 7.712 6.677 ( -0.877 -5.438 -5.238) 7.601 6.741 ( 1.717 9.111 -0.044) 9.271 6.922 ( -9.339 3.724 -0.376) 10.061 7.007 ( -0.390 -5.625 -2.648) 6.229 7.278 ( -3.008 4.831 -11.098) 12.472 7.321 ( 2.238 -2.833 -1.409) 3.875 7.492 ( 5.596 -7.819 -1.852) 9.792 7.641 ( 0.252 -1.019 0.243) 1.077 7.682 ( 1.929 -0.415 -1.568) 2.520 7.779 ( -0.160 -4.207 1.081) 4.347 7.969 ( 1.568 8.018 0.260) 8.174 7.997 ( -0.677 0.076 -1.677) 1.810 8.133 ( -4.778 0.663 3.061) 5.713 8.259 ( -4.595 4.532 -1.774) 6.694 8.440 ( -8.403 7.101 -3.760) 11.627 8.682 ( -0.499 3.265 4.021) 5.204 8.777 ( -4.038 2.330 -1.872) 5.024 8.946 ( -2.222 8.143 2.647) 8.846 9.103 ( 3.696 -3.271 10.532) 11.631 9.224 ( -5.961 -2.979 4.192) 7.873 9.565 ( -3.475 13.823 2.188) 14.420 9.770 ( -6.081 -0.447 3.953) 7.267 9.788 ( 1.329 -1.365 -2.950) 3.511 10.123 ( -0.688 1.221 -2.500) 2.866 10.220 ( 4.587 -5.598 3.768) 8.160 10.436 ( 7.268 -4.420 -4.555) 9.649 10.744 ( 3.648 -2.856 -3.904) 6.059 10.794 ( -7.084 -0.519 -1.293) 7.220 10.891 ( 3.010 -1.065 1.784) 3.657 11.204 ( -1.599 3.854 -5.231) 6.691 11.333 ( 0.095 3.291 -2.989) 4.447 11.412 ( -4.824 0.943 -2.399) 5.469 11.476 ( 6.101 -4.880 -4.879) 9.211 11.642 ( -0.558 -0.309 0.041) 0.639 11.732 ( -2.857 0.220 -1.368) 3.175 11.898 ( 0.087 -1.767 8.824) 9.000 11.939 ( -2.018 0.972 6.900) 7.255 11.979 ( 0.964 5.611 7.938) 9.768 12.336 ( 1.745 1.312 -7.577) 7.885 12.376 ( -0.978 -0.500 0.240) 1.124 12.627 ( -7.879 7.930 -6.398) 12.880 12.883 ( 0.009 0.202 -8.230) 8.232 13.309 ( 0.611 -3.140 -2.154) 3.857 13.414 ( -0.926 -2.067 -8.955) 9.237 13.572 ( 3.911 1.222 -0.554) 4.135 13.698 ( 8.517 -5.683 1.803) 10.396 13.811 ( 3.448 -3.328 -3.729) 6.072 14.106 ( -1.574 -1.647 5.070) 5.559 14.387 ( -4.036 2.655 -2.064) 5.253 14.599 ( 1.415 6.961 5.721) 9.121 14.722 ( -1.907 -3.528 18.022) 18.463 14.988 ( 0.488 -2.274 0.878) 2.486 16.368 ( 2.726 -2.462 5.035) 6.233 16.672 ( 2.675 -1.250 -0.414) 2.982 16.873 ( 2.329 -4.833 -1.494) 5.569 17.493 ( -2.393 1.510 0.801) 2.941 18.076 ( -8.212 8.668 -19.198) 22.608 ======================= Grid point 26 (17/51) ======================= q-point: (-0.21 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -1.898 -15.160 -2.078) 15.419 1.388 ( 7.638 -5.434 -15.100) 17.773 1.686 ( -1.984 -1.841 -0.580) 2.768 1.823 ( 1.772 1.385 -4.707) 5.217 2.025 ( 0.056 -2.660 0.421) 2.694 2.166 ( -25.474 12.466 2.684) 28.487 2.211 ( 3.244 -4.345 -3.428) 6.415 2.440 ( -5.189 -4.625 -6.125) 9.265 2.717 ( 8.174 1.876 3.410) 9.053 2.822 ( -4.012 3.340 -1.341) 5.390 2.908 ( 8.111 1.808 -2.728) 8.747 3.152 ( 2.160 -4.258 -5.857) 7.557 3.367 ( 3.804 -5.050 0.365) 6.333 3.478 ( 3.525 4.839 -1.548) 6.184 3.503 ( -3.042 2.256 -5.189) 6.424 3.657 ( 0.850 10.062 -2.498) 10.403 3.867 ( 6.244 0.037 7.410) 9.690 3.996 ( -0.129 0.068 2.483) 2.487 4.246 ( 0.300 -4.639 1.479) 4.878 4.325 ( -2.191 5.022 8.820) 10.383 4.575 ( -1.021 -0.555 1.041) 1.560 4.879 ( -3.769 -2.950 1.920) 5.157 5.073 ( 7.523 -2.881 -1.078) 8.128 5.253 ( 0.587 4.327 -1.475) 4.609 5.429 ( 2.613 2.907 1.547) 4.204 5.466 ( 4.423 -1.241 -2.065) 5.037 5.535 ( 0.626 3.640 0.665) 3.753 5.717 ( 13.814 2.254 -6.417) 15.398 6.016 ( 2.116 -2.478 -0.288) 3.272 6.081 ( 3.034 -2.267 -1.236) 3.983 6.190 ( -1.906 2.478 -0.836) 3.236 6.351 ( -3.741 0.291 2.658) 4.598 6.499 ( -1.192 5.314 1.519) 5.654 6.607 ( -2.905 8.473 -0.445) 8.968 6.679 ( 3.373 0.586 4.620) 5.750 7.000 ( -4.060 0.128 1.223) 4.242 7.092 ( -7.517 -4.379 0.202) 8.702 7.266 ( 7.484 3.115 0.972) 8.165 7.367 ( -1.058 -6.160 -0.248) 6.255 7.442 ( 2.551 0.950 11.414) 11.734 7.649 ( 3.355 -1.168 -0.312) 3.567 7.696 ( 0.648 -1.994 -0.200) 2.106 7.754 ( 5.360 1.853 -2.079) 6.041 7.920 ( -9.400 1.719 -2.490) 9.875 7.965 ( -1.081 2.392 0.295) 2.641 8.233 ( 0.929 2.364 1.621) 3.013 8.265 ( -0.080 -1.750 2.299) 2.891 8.622 ( -3.344 -5.616 -2.806) 7.113 8.718 ( -3.951 -3.744 -0.866) 5.511 8.870 ( -0.834 -8.318 1.260) 8.454 9.004 ( -11.177 -1.711 -2.174) 11.514 9.120 ( -2.910 -5.516 -4.259) 7.552 9.344 ( 2.306 -2.956 -2.392) 4.447 9.611 ( -6.719 -1.536 -4.525) 8.244 9.757 ( 0.595 0.970 1.990) 2.292 9.918 ( -4.221 -6.270 -2.194) 7.871 10.120 ( 0.126 3.773 -2.276) 4.408 10.133 ( -2.769 -0.107 1.791) 3.299 10.272 ( 3.626 7.988 5.089) 10.142 10.622 ( 12.213 6.606 0.811) 13.909 10.848 ( -4.873 -1.676 -0.974) 5.244 11.004 ( 1.471 -8.666 1.006) 8.847 11.231 ( 0.942 0.541 4.028) 4.172 11.299 ( 1.761 5.693 5.497) 8.107 11.321 ( -1.382 3.748 -1.816) 4.388 11.505 ( -1.863 -2.678 4.058) 5.207 11.648 ( 0.390 -0.040 -0.307) 0.498 11.786 ( 0.783 -2.033 1.340) 2.558 11.830 ( -0.744 5.232 -6.680) 8.518 11.950 ( -0.334 -1.347 -9.159) 9.264 12.052 ( -0.016 -5.655 -7.223) 9.174 12.336 ( 0.517 -1.181 6.281) 6.412 12.400 ( 0.490 -0.795 -0.727) 1.184 12.769 ( -8.375 -5.858 10.099) 14.369 12.878 ( -0.671 0.356 8.992) 9.024 13.284 ( 4.131 3.870 -3.189) 6.497 13.406 ( -2.063 1.250 9.382) 9.687 13.490 ( 6.829 2.363 3.193) 7.900 13.564 ( -1.360 2.349 -1.243) 2.986 13.724 ( 4.154 4.629 1.510) 6.400 14.161 ( -2.482 -2.155 -5.200) 6.151 14.343 ( -10.506 6.118 -1.098) 12.207 14.493 ( 0.051 6.027 -23.192) 23.963 14.970 ( 2.447 -8.878 4.999) 10.479 15.006 ( 5.542 -10.104 1.889) 11.678 16.298 ( 1.191 3.750 -4.970) 6.339 16.597 ( -1.446 3.756 0.081) 4.025 16.847 ( 7.437 1.220 1.526) 7.689 17.540 ( -2.084 -2.013 -0.449) 2.932 18.166 ( -3.133 -0.604 12.017) 12.434 ======================= Grid point 27 (18/51) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 0.515 -6.096 -10.818) 12.428 1.518 ( -25.108 6.869 -3.606) 26.279 1.662 ( -6.098 16.805 -4.914) 18.540 1.901 ( 3.706 9.809 -4.352) 11.353 1.951 ( 12.172 -3.331 -1.269) 12.683 2.083 ( 1.170 1.351 -1.942) 2.639 2.437 ( 11.599 -2.618 -0.398) 11.898 2.492 ( -1.507 -7.032 -4.528) 8.498 2.695 ( -1.171 -3.299 -2.374) 4.230 2.880 ( 1.669 4.459 1.992) 5.161 3.104 ( 7.426 -3.310 1.779) 8.323 3.246 ( -1.609 2.581 -2.982) 4.259 3.383 ( -0.215 -7.748 0.333) 7.758 3.492 ( -4.225 14.684 2.365) 15.462 3.558 ( -1.889 2.423 -0.596) 3.130 3.609 ( -2.071 3.049 6.335) 7.329 3.841 ( -0.998 -1.907 -4.958) 5.405 3.971 ( 1.329 2.601 0.545) 2.971 4.120 ( 2.993 4.221 2.208) 5.626 4.309 ( 2.972 -4.257 3.445) 6.231 4.481 ( -6.391 -1.117 -0.930) 6.554 4.789 ( 0.328 -3.059 -0.173) 3.082 5.120 ( 2.092 -12.024 3.201) 12.618 5.323 ( -1.679 4.525 0.427) 4.845 5.379 ( 3.327 3.120 -1.805) 4.906 5.555 ( 1.316 1.152 -1.630) 2.390 5.772 ( 3.634 7.728 -4.535) 9.669 5.877 ( -17.364 1.446 3.525) 17.777 5.980 ( -5.487 -0.319 1.696) 5.752 6.165 ( 4.197 -2.074 0.799) 4.749 6.220 ( 2.937 -1.133 -6.021) 6.794 6.270 ( 4.093 1.712 -2.207) 4.955 6.428 ( -3.041 3.738 3.777) 6.122 6.542 ( 7.402 2.534 3.515) 8.577 6.644 ( -0.467 3.920 1.593) 4.257 6.834 ( 0.055 -5.779 2.268) 6.209 7.021 ( -2.013 -1.101 -0.213) 2.304 7.201 ( 2.943 -5.411 6.383) 8.870 7.345 ( 1.331 -2.695 -0.378) 3.030 7.473 ( -3.396 4.072 -0.450) 5.321 7.669 ( -2.112 -1.103 -0.497) 2.434 7.722 ( 2.771 -0.343 -1.063) 2.987 7.830 ( -5.994 -0.923 -1.816) 6.331 7.867 ( 5.481 2.348 -0.908) 6.031 7.929 ( 0.171 -1.229 2.444) 2.741 8.174 ( -0.533 3.574 1.582) 3.945 8.259 ( 0.888 -6.020 0.316) 6.093 8.552 ( -1.868 -7.589 2.609) 8.240 8.681 ( 2.910 -1.776 -1.191) 3.611 8.880 ( 1.004 -1.963 -3.318) 3.984 9.092 ( 3.109 -4.052 -7.214) 8.839 9.188 ( -5.251 0.198 -1.683) 5.518 9.314 ( -4.381 4.226 -4.212) 7.402 9.695 ( 5.155 -7.929 -0.629) 9.478 9.715 ( -0.098 -0.886 0.572) 1.059 9.913 ( -1.687 0.576 -1.903) 2.607 10.030 ( 0.092 -0.151 2.781) 2.787 10.133 ( -0.852 4.733 0.876) 4.888 10.238 ( 3.713 8.482 3.273) 9.821 10.703 ( -3.410 -4.112 -0.117) 5.343 10.869 ( -0.887 -1.581 -0.912) 2.029 10.987 ( -1.601 -2.809 -1.464) 3.549 11.104 ( 0.147 4.785 7.931) 9.264 11.212 ( 5.154 -7.349 2.570) 9.337 11.280 ( -0.635 1.616 2.833) 3.323 11.388 ( -0.612 -2.022 2.913) 3.599 11.672 ( -0.112 -0.197 -1.127) 1.150 11.771 ( -0.751 -2.415 -0.921) 2.692 11.938 ( 0.998 7.892 -2.817) 8.439 12.194 ( -3.026 -2.435 -6.778) 7.812 12.262 ( 4.679 -1.985 -7.364) 8.948 12.301 ( -0.675 -1.781 -1.956) 2.730 12.444 ( -10.222 0.691 3.225) 10.741 12.562 ( 6.902 -0.234 -2.110) 7.221 12.778 ( 1.664 0.696 -2.331) 2.948 13.070 ( -1.019 0.911 5.833) 5.991 13.253 ( 3.692 -5.613 11.486) 13.307 13.553 ( 0.638 1.466 -0.580) 1.701 13.638 ( -2.046 8.686 -5.495) 10.480 13.743 ( 0.248 5.547 0.304) 5.561 14.151 ( -1.728 0.442 3.045) 3.529 14.211 ( 1.230 -1.076 1.223) 2.041 14.631 ( -0.963 -12.325 15.971) 20.197 15.019 ( 1.174 1.050 -2.064) 2.596 15.198 ( -0.906 2.268 -19.108) 19.263 16.419 ( 0.014 5.651 -2.033) 6.005 16.567 ( 0.418 2.893 1.880) 3.476 16.872 ( -0.997 0.202 1.870) 2.129 17.518 ( -0.145 -1.327 -0.853) 1.584 17.907 ( 0.436 -7.705 4.608) 8.988 ======================= Grid point 28 (19/51) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 0.077 17.560 0.000) 17.560 0.491 ( 33.638 23.196 -0.000) 40.860 0.943 ( -17.261 44.330 0.000) 47.572 1.855 ( 1.460 -2.289 -0.000) 2.715 2.038 ( -2.263 -0.364 0.000) 2.292 2.161 ( 0.443 8.182 0.000) 8.194 2.438 ( 7.284 -25.273 -0.000) 26.302 2.541 ( -8.357 -7.946 0.000) 11.532 2.794 ( 0.279 -4.911 -0.000) 4.919 2.897 ( 0.916 -3.568 -0.000) 3.684 2.961 ( 8.143 -3.148 -0.000) 8.730 3.015 ( 0.020 3.841 0.000) 3.841 3.327 ( -4.054 6.571 0.000) 7.721 3.382 ( -2.401 -1.325 0.000) 2.742 3.542 ( 0.550 8.419 0.000) 8.437 3.974 ( 0.748 -8.898 -0.000) 8.930 4.060 ( -6.474 -17.532 -0.000) 18.689 4.135 ( 2.275 0.474 -0.000) 2.324 4.248 ( -7.096 -6.870 0.000) 9.877 4.402 ( 11.231 1.634 -0.000) 11.349 4.521 ( -3.155 4.776 0.000) 5.724 4.787 ( -1.932 19.498 0.000) 19.593 4.809 ( 1.419 3.280 0.000) 3.574 5.415 ( -0.552 -7.738 -0.000) 7.758 5.462 ( -0.027 -4.123 -0.000) 4.123 5.689 ( -0.959 -7.089 -0.000) 7.153 5.717 ( -5.204 -1.947 0.000) 5.556 5.883 ( 4.618 7.747 0.000) 9.019 5.960 ( 1.071 1.026 -0.000) 1.483 6.083 ( -0.373 6.660 0.000) 6.671 6.085 ( 22.453 -9.144 -0.000) 24.243 6.220 ( -19.990 -0.703 0.000) 20.003 6.630 ( -5.052 10.258 0.000) 11.434 6.727 ( -1.558 -8.068 -0.000) 8.217 6.790 ( 2.539 -0.440 -0.000) 2.577 6.810 ( 1.645 -1.402 -0.000) 2.162 7.107 ( 1.319 -4.715 -0.000) 4.896 7.351 ( 1.307 -4.653 -0.000) 4.833 7.502 ( 1.911 -8.118 -0.000) 8.340 7.642 ( -0.361 -0.456 -0.000) 0.581 7.666 ( 1.251 6.716 0.000) 6.831 7.765 ( 2.282 -2.279 -0.000) 3.225 7.816 ( -8.185 -5.532 0.000) 9.879 7.907 ( 5.103 -3.548 -0.000) 6.215 8.022 ( 0.409 -4.046 -0.000) 4.067 8.113 ( 2.624 7.470 0.000) 7.917 8.168 ( -0.453 11.765 0.000) 11.774 8.602 ( 0.194 5.025 0.000) 5.029 8.619 ( -4.383 -8.195 -0.000) 9.293 8.659 ( -3.068 5.951 0.000) 6.695 8.726 ( 2.148 10.499 0.000) 10.716 8.906 ( -2.777 -2.577 0.000) 3.788 9.194 ( 5.285 5.202 -0.000) 7.416 9.380 ( -5.618 11.830 0.000) 13.096 9.688 ( 2.986 3.041 0.000) 4.261 9.875 ( 0.133 -3.244 -0.000) 3.247 10.149 ( -0.183 -0.114 0.000) 0.215 10.183 ( 0.328 -5.062 -0.000) 5.073 10.575 ( -0.175 -7.515 -0.000) 7.517 10.691 ( 1.915 0.536 -0.000) 1.988 10.854 ( -0.371 7.537 0.000) 7.546 10.967 ( -0.636 -7.299 -0.000) 7.326 11.290 ( -0.503 0.497 0.000) 0.707 11.317 ( -0.569 -0.965 -0.000) 1.120 11.397 ( 1.236 4.684 0.000) 4.844 11.573 ( -1.213 -5.197 -0.000) 5.337 11.637 ( 1.531 -0.193 -0.000) 1.543 11.685 ( 1.476 2.106 0.000) 2.572 11.850 ( 1.476 -3.675 -0.000) 3.960 11.859 ( -0.517 2.476 0.000) 2.530 11.902 ( -2.583 2.204 0.000) 3.395 12.361 ( 0.027 0.196 0.000) 0.197 12.387 ( -3.918 3.872 0.000) 5.508 12.966 ( -0.841 0.045 0.000) 0.842 13.227 ( 1.666 -6.039 -0.000) 6.265 13.319 ( 1.190 0.286 -0.000) 1.224 13.394 ( 0.013 -1.661 -0.000) 1.661 13.531 ( 3.731 -4.030 -0.000) 5.492 13.765 ( -8.829 -0.599 0.000) 8.849 13.872 ( -0.992 -1.685 -0.000) 1.956 14.039 ( 4.020 6.931 0.000) 8.013 14.065 ( -0.110 -10.271 -0.000) 10.271 14.290 ( -0.007 -4.751 -0.000) 4.751 14.679 ( 0.082 20.412 0.000) 20.412 15.005 ( 1.368 0.143 -0.000) 1.376 16.334 ( -0.087 -3.185 -0.000) 3.186 16.655 ( -0.542 -3.228 -0.000) 3.273 16.977 ( 1.201 -0.281 -0.000) 1.233 17.452 ( 0.664 1.569 0.000) 1.703 18.412 ( 0.017 -2.932 -0.000) 2.932 ======================= Grid point 29 (20/51) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 9.884 19.805 0.000) 22.134 1.165 ( -7.276 15.720 0.000) 17.322 1.691 ( 12.616 5.848 -0.000) 13.906 1.745 ( -9.508 -0.768 0.000) 9.539 2.084 ( 4.599 1.339 -0.000) 4.790 2.144 ( -15.457 2.865 0.000) 15.720 2.215 ( 28.995 -14.120 -0.000) 32.250 2.335 ( 3.341 4.746 0.000) 5.804 2.734 ( 1.575 -4.466 -0.000) 4.735 2.815 ( -4.239 -4.197 0.000) 5.965 2.909 ( -5.799 1.015 0.000) 5.887 3.046 ( -4.689 7.324 0.000) 8.697 3.382 ( -5.742 5.253 0.000) 7.782 3.403 ( 7.097 -2.303 -0.000) 7.461 3.488 ( -6.052 -4.341 0.000) 7.448 3.618 ( -2.325 -10.636 -0.000) 10.887 3.972 ( -6.567 -9.610 -0.000) 11.639 4.018 ( 1.852 8.831 0.000) 9.023 4.263 ( 0.855 3.773 0.000) 3.869 4.452 ( 3.364 -6.193 -0.000) 7.048 4.573 ( 2.387 0.295 -0.000) 2.405 4.937 ( 1.269 3.156 0.000) 3.402 5.044 ( -7.739 4.447 0.000) 8.926 5.239 ( -1.033 -6.296 -0.000) 6.380 5.420 ( -6.289 -4.601 0.000) 7.792 5.436 ( -2.292 1.594 0.000) 2.791 5.547 ( 0.299 -3.645 -0.000) 3.657 5.651 ( -13.505 0.502 0.000) 13.515 6.015 ( 0.507 1.624 0.000) 1.702 6.064 ( -6.031 4.489 0.000) 7.518 6.178 ( 3.223 -2.502 -0.000) 4.080 6.388 ( 7.147 -1.633 -0.000) 7.331 6.513 ( -2.829 -5.367 -0.000) 6.067 6.594 ( 3.088 -9.566 -0.000) 10.052 6.744 ( -4.274 -1.242 0.000) 4.450 7.012 ( 3.964 0.363 -0.000) 3.981 7.095 ( 7.146 3.884 -0.000) 8.133 7.276 ( -9.583 -4.162 0.000) 10.448 7.343 ( 1.263 4.060 0.000) 4.252 7.635 ( 0.771 0.423 -0.000) 0.879 7.664 ( -7.038 0.104 0.000) 7.039 7.685 ( 1.475 -3.779 -0.000) 4.057 7.730 ( -4.805 1.311 0.000) 4.981 7.902 ( 5.690 -4.343 -0.000) 7.158 7.940 ( 0.018 -2.028 -0.000) 2.028 8.237 ( -3.756 5.514 0.000) 6.672 8.353 ( 0.318 -12.145 -0.000) 12.149 8.507 ( 8.091 8.815 0.000) 11.966 8.720 ( 1.785 7.281 0.000) 7.497 8.884 ( 3.382 13.325 0.000) 13.747 8.981 ( 10.679 0.348 -0.000) 10.685 9.085 ( 7.443 9.815 0.000) 12.318 9.310 ( -3.791 3.995 0.000) 5.507 9.549 ( 6.542 -0.212 -0.000) 6.545 9.785 ( -1.713 -2.168 -0.000) 2.763 9.892 ( 4.605 7.695 0.000) 8.968 10.078 ( 0.814 -3.468 -0.000) 3.562 10.155 ( 2.331 -0.916 -0.000) 2.504 10.336 ( -4.942 -7.647 -0.000) 9.105 10.643 ( -12.165 -9.464 0.000) 15.413 10.827 ( 6.118 1.383 -0.000) 6.272 11.020 ( -1.546 10.763 0.000) 10.873 11.282 ( -0.108 -0.375 -0.000) 0.390 11.293 ( 0.478 -5.159 -0.000) 5.181 11.358 ( -3.428 -7.284 -0.000) 8.050 11.546 ( 0.877 5.004 0.000) 5.080 11.691 ( -6.513 -3.922 0.000) 7.602 11.697 ( 4.424 -0.171 -0.000) 4.428 11.824 ( 6.743 -1.014 -0.000) 6.819 11.862 ( -1.758 -0.118 0.000) 1.762 11.948 ( -2.238 7.053 0.000) 7.400 12.378 ( 1.087 0.350 -0.000) 1.142 12.418 ( 2.721 1.303 -0.000) 3.017 12.984 ( 0.771 1.366 0.000) 1.568 13.065 ( -0.102 -5.973 -0.000) 5.973 13.340 ( -1.173 -1.900 -0.000) 2.233 13.341 ( -2.529 1.705 0.000) 3.050 13.554 ( -0.290 0.156 0.000) 0.329 13.576 ( -4.157 -3.801 0.000) 5.633 13.748 ( -7.825 -6.898 0.000) 10.432 13.923 ( 5.221 1.701 -0.000) 5.491 14.188 ( 2.067 2.318 0.000) 3.105 14.379 ( 16.458 -8.586 -0.000) 18.563 14.982 ( -4.133 0.157 0.000) 4.136 15.086 ( -5.693 23.195 0.000) 23.883 16.233 ( -0.688 -4.623 -0.000) 4.674 16.594 ( 2.033 -4.466 -0.000) 4.907 16.864 ( -8.177 -1.248 0.000) 8.272 17.535 ( 1.959 2.226 0.000) 2.966 18.337 ( 0.620 -5.078 -0.000) 5.116 ======================= Grid point 30 (21/51) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 1.955 3.675 -13.562) 14.187 1.415 ( 18.594 -11.153 -12.447) 25.001 1.868 ( -9.491 7.660 -9.782) 15.634 2.000 ( 1.316 1.380 -3.398) 3.896 2.041 ( -7.232 5.721 -6.183) 11.102 2.259 ( -1.322 4.979 -3.335) 6.137 2.363 ( 4.973 -0.070 -2.919) 5.767 2.576 ( -4.774 -1.528 -1.514) 5.236 2.675 ( -3.687 -1.228 -0.310) 3.899 2.889 ( -4.358 -1.299 4.828) 6.633 3.073 ( -0.814 -3.467 0.548) 3.603 3.186 ( -5.258 -1.311 -1.123) 5.534 3.310 ( 0.894 2.923 -1.111) 3.253 3.508 ( 8.006 -1.990 3.234) 8.861 3.607 ( -6.299 7.135 4.860) 10.686 3.713 ( -1.137 -1.594 -3.761) 4.240 3.859 ( -7.692 15.006 2.965) 17.121 4.070 ( -6.293 -5.712 0.979) 8.554 4.106 ( 4.386 3.526 -1.032) 5.721 4.209 ( -2.345 -4.870 4.788) 7.221 4.493 ( 5.505 5.011 1.360) 7.567 4.789 ( 5.297 -7.104 -0.269) 8.865 4.946 ( 7.731 -8.735 1.118) 11.718 5.363 ( -3.957 4.150 -1.125) 5.843 5.499 ( -0.749 -0.765 -2.149) 2.401 5.553 ( -10.221 6.553 0.917) 12.176 5.675 ( -7.583 13.452 -1.860) 15.554 5.924 ( -5.365 2.527 -2.097) 6.290 5.958 ( 1.441 2.874 -0.435) 3.245 6.069 ( 5.503 4.762 -5.216) 8.954 6.203 ( 2.826 -4.618 -0.946) 5.496 6.334 ( -3.966 0.925 2.118) 4.590 6.518 ( -0.648 0.479 6.803) 6.851 6.562 ( 0.657 -5.815 2.744) 6.464 6.719 ( -2.762 -4.665 2.431) 5.941 6.879 ( 10.805 -0.106 2.836) 11.172 6.963 ( 1.938 -4.292 0.418) 4.728 7.106 ( -3.149 -2.821 4.226) 5.978 7.296 ( -0.346 2.283 0.677) 2.406 7.528 ( -5.686 5.873 -2.884) 8.668 7.634 ( -1.102 3.563 1.857) 4.167 7.682 ( -0.815 -0.452 -1.913) 2.128 7.778 ( 2.560 0.923 1.252) 2.996 7.953 ( 1.143 -3.106 1.766) 3.751 7.978 ( -0.570 -0.304 -0.689) 0.945 8.202 ( 5.396 -4.461 0.606) 7.027 8.208 ( 1.916 -5.860 -0.647) 6.199 8.385 ( 9.453 -5.891 1.713) 11.269 8.711 ( -0.282 -5.133 1.520) 5.361 8.832 ( 0.188 1.599 -7.052) 7.233 9.036 ( 4.013 -4.039 -6.763) 8.841 9.229 ( 1.095 3.046 -1.878) 3.742 9.358 ( 2.336 1.886 -6.886) 7.512 9.601 ( 4.204 -11.483 -0.336) 12.233 9.716 ( -0.041 0.208 2.642) 2.650 9.893 ( 2.953 -0.310 -5.707) 6.433 10.047 ( 0.986 -1.405 4.004) 4.357 10.252 ( -4.577 8.548 1.971) 9.895 10.341 ( -9.540 -0.267 2.289) 9.814 10.678 ( -2.771 5.298 1.963) 6.293 10.742 ( 5.332 1.489 2.733) 6.174 10.953 ( -0.046 0.449 -3.981) 4.006 11.105 ( 2.404 -7.261 2.961) 8.202 11.197 ( -1.018 -0.584 7.923) 8.010 11.320 ( 4.410 -1.788 5.428) 7.219 11.355 ( -0.331 -0.959 4.082) 4.207 11.673 ( 0.312 -0.502 -1.881) 1.971 11.728 ( 2.387 -1.491 -0.568) 2.871 12.109 ( -7.278 -1.770 -4.379) 8.676 12.126 ( 1.030 5.468 -5.109) 7.554 12.165 ( 0.890 0.792 -9.762) 9.835 12.302 ( -0.894 -0.028 -6.925) 6.983 12.386 ( 1.752 4.562 -1.318) 5.061 12.631 ( 2.633 -5.280 3.636) 6.931 12.804 ( 0.708 -2.894 -7.776) 8.327 13.102 ( 1.500 2.216 10.134) 10.481 13.160 ( -0.602 -4.683 12.068) 12.959 13.582 ( -1.243 -0.022 -1.963) 2.324 13.745 ( -1.917 2.750 2.599) 4.242 13.823 ( -10.414 10.243 -5.695) 15.678 14.131 ( 0.563 1.013 3.494) 3.681 14.277 ( 4.947 -5.289 6.300) 9.598 14.453 ( 5.423 -4.907 9.533) 12.015 14.981 ( -2.250 1.943 -0.016) 2.973 15.211 ( 2.428 -1.970 -15.881) 16.186 16.495 ( -4.256 4.233 -4.655) 7.596 16.644 ( -4.495 3.316 1.135) 5.700 16.826 ( -2.006 3.924 2.489) 5.062 17.516 ( 1.906 -1.665 -1.104) 2.761 17.796 ( 8.964 -9.619 5.702) 14.331 ======================= Grid point 32 (22/51) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 22.080 -0.545 -0.000) 22.087 1.440 ( 7.010 -24.631 -0.000) 25.609 1.467 ( 11.181 17.796 0.000) 21.017 1.563 ( -8.162 3.107 0.000) 8.733 2.063 ( -8.328 -4.363 0.000) 9.402 2.095 ( -23.296 20.714 0.000) 31.173 2.469 ( 1.680 -1.121 -0.000) 2.020 2.585 ( -4.474 -0.628 0.000) 4.517 2.690 ( 1.275 -0.571 -0.000) 1.397 2.721 ( -17.698 5.084 0.000) 18.414 2.931 ( 22.490 2.806 -0.000) 22.665 3.106 ( -0.405 0.333 0.000) 0.524 3.351 ( -0.508 2.613 0.000) 2.662 3.359 ( -0.622 -1.271 -0.000) 1.415 3.470 ( 0.475 -7.170 -0.000) 7.186 3.522 ( 4.158 1.877 -0.000) 4.562 3.586 ( -12.494 0.306 0.000) 12.497 4.170 ( -0.083 0.324 0.000) 0.335 4.188 ( -2.202 -0.192 0.000) 2.211 4.545 ( -0.510 -0.384 0.000) 0.638 4.593 ( 7.526 1.262 -0.000) 7.631 4.783 ( -9.006 -1.113 0.000) 9.074 4.916 ( -4.275 -1.532 0.000) 4.541 5.195 ( 0.437 1.075 0.000) 1.160 5.252 ( 0.561 -8.922 -0.000) 8.940 5.541 ( 1.919 7.957 0.000) 8.185 5.554 ( 3.863 -0.418 -0.000) 3.885 5.669 ( 0.075 5.829 0.000) 5.829 5.944 ( -9.956 2.447 0.000) 10.252 6.025 ( 0.893 -1.885 -0.000) 2.085 6.194 ( 6.525 -2.128 -0.000) 6.863 6.337 ( -3.286 -5.164 -0.000) 6.120 6.398 ( -2.225 -3.159 -0.000) 3.864 6.496 ( -0.257 1.014 0.000) 1.047 6.645 ( -2.675 -0.607 0.000) 2.743 6.992 ( -0.417 -1.198 -0.000) 1.269 7.054 ( -7.629 1.397 0.000) 7.756 7.178 ( -2.564 -4.664 -0.000) 5.323 7.396 ( 1.265 -3.252 -0.000) 3.489 7.601 ( -0.061 -3.411 -0.000) 3.412 7.645 ( 8.380 3.025 -0.000) 8.909 7.728 ( 1.833 3.719 0.000) 4.146 7.805 ( -4.788 -0.314 0.000) 4.798 7.889 ( 0.831 3.574 0.000) 3.670 7.904 ( 0.277 -3.033 -0.000) 3.045 8.210 ( 2.337 -3.674 -0.000) 4.355 8.265 ( -1.892 3.785 0.000) 4.231 8.730 ( 6.384 -1.504 -0.000) 6.559 8.967 ( 2.473 4.122 0.000) 4.807 9.157 ( 3.986 -1.276 -0.000) 4.185 9.168 ( 0.011 9.804 0.000) 9.804 9.250 ( 1.510 -4.636 -0.000) 4.876 9.361 ( 7.982 5.003 -0.000) 9.421 9.637 ( 4.126 -0.435 -0.000) 4.149 9.755 ( 0.905 -0.301 -0.000) 0.954 10.099 ( 4.069 1.089 -0.000) 4.212 10.110 ( -16.065 -1.859 0.000) 16.172 10.141 ( 3.258 -0.930 -0.000) 3.388 10.196 ( 2.862 -0.439 -0.000) 2.896 10.236 ( -1.745 -0.245 0.000) 1.762 10.948 ( 4.503 -1.122 -0.000) 4.641 11.068 ( -2.231 -7.965 -0.000) 8.272 11.149 ( -3.538 4.505 0.000) 5.728 11.220 ( -1.955 -2.292 -0.000) 3.012 11.276 ( 2.335 -1.568 -0.000) 2.813 11.498 ( -7.122 1.114 0.000) 7.209 11.623 ( 1.717 -1.439 -0.000) 2.241 11.789 ( 3.510 0.797 -0.000) 3.599 11.814 ( -1.196 -0.762 0.000) 1.418 11.890 ( 0.871 1.307 0.000) 1.571 12.120 ( 5.161 5.252 0.000) 7.363 12.405 ( 1.176 -0.385 -0.000) 1.237 12.407 ( -2.686 -2.993 -0.000) 4.022 13.037 ( 2.544 -0.563 -0.000) 2.605 13.102 ( 5.341 2.832 -0.000) 6.045 13.288 ( -0.955 -0.618 0.000) 1.137 13.305 ( -2.449 -2.038 0.000) 3.186 13.333 ( -9.088 -0.709 0.000) 9.116 13.542 ( -2.555 -2.485 0.000) 3.565 13.615 ( -0.336 2.942 0.000) 2.961 14.104 ( 5.565 3.481 -0.000) 6.565 14.218 ( 0.813 -2.143 -0.000) 2.292 14.513 ( 17.691 -13.666 -0.000) 22.355 14.867 ( -4.519 -1.035 0.000) 4.636 15.343 ( -14.576 21.257 0.000) 25.775 16.160 ( 2.756 -4.083 -0.000) 4.926 16.583 ( 1.809 0.159 -0.000) 1.816 16.663 ( -6.588 -2.053 0.000) 6.901 17.592 ( 0.612 0.602 -0.000) 0.858 18.250 ( 1.707 -4.916 -0.000) 5.203 ======================= Grid point 33 (23/51) ======================= q-point: ( 0.08 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 5.980 -32.295 -0.000) 32.844 1.459 ( -16.686 -10.096 0.000) 19.502 1.587 ( -4.963 7.358 0.000) 8.875 1.588 ( -16.365 -10.035 0.000) 19.197 2.026 ( 5.086 6.041 0.000) 7.898 2.098 ( 22.027 8.684 -0.000) 23.677 2.445 ( 4.536 -0.910 -0.000) 4.627 2.583 ( -3.086 2.843 0.000) 4.196 2.734 ( -16.421 21.986 0.000) 27.441 2.767 ( -0.218 3.966 0.000) 3.972 3.051 ( 0.430 -3.763 -0.000) 3.788 3.057 ( 2.757 -10.088 -0.000) 10.458 3.325 ( 1.392 -1.749 -0.000) 2.235 3.336 ( -6.495 -4.713 0.000) 8.024 3.351 ( -1.432 2.258 0.000) 2.674 3.663 ( 7.000 10.621 0.000) 12.721 3.664 ( -1.422 7.456 0.000) 7.591 4.110 ( -2.342 -7.979 -0.000) 8.316 4.133 ( 1.030 -1.675 -0.000) 1.966 4.578 ( -0.570 0.958 0.000) 1.115 4.589 ( 0.595 -4.325 -0.000) 4.366 4.770 ( 1.949 8.995 0.000) 9.204 4.883 ( 0.864 0.214 -0.000) 0.890 5.173 ( 1.725 -0.512 -0.000) 1.800 5.313 ( 3.995 4.712 0.000) 6.178 5.551 ( -4.645 -2.795 0.000) 5.421 5.665 ( -0.182 4.813 0.000) 4.817 5.740 ( -5.994 4.479 0.000) 7.483 5.847 ( -5.961 4.441 0.000) 7.433 5.977 ( 2.385 -4.901 -0.000) 5.451 6.290 ( -0.157 -3.890 -0.000) 3.893 6.344 ( 5.989 2.129 -0.000) 6.356 6.376 ( 6.164 7.525 0.000) 9.728 6.496 ( -0.006 -0.209 -0.000) 0.210 6.608 ( -0.359 0.476 0.000) 0.596 6.967 ( -1.061 -4.711 -0.000) 4.829 7.053 ( -1.434 7.022 0.000) 7.167 7.092 ( 7.760 0.801 -0.000) 7.801 7.498 ( 6.811 -5.027 -0.000) 8.465 7.549 ( -5.744 -5.120 0.000) 7.695 7.593 ( 2.713 0.550 -0.000) 2.768 7.730 ( -1.510 0.864 0.000) 1.740 7.757 ( -3.705 0.509 0.000) 3.740 7.911 ( 5.208 -0.798 -0.000) 5.268 8.013 ( -6.073 3.586 0.000) 7.053 8.217 ( 5.968 0.009 -0.000) 5.968 8.255 ( -5.004 1.421 0.000) 5.202 8.726 ( 3.463 -11.010 -0.000) 11.542 8.850 ( -6.389 -2.825 0.000) 6.986 9.069 ( 4.295 -9.903 -0.000) 10.794 9.265 ( -10.018 3.165 0.000) 10.507 9.318 ( 1.637 3.535 0.000) 3.896 9.446 ( -7.859 -4.908 0.000) 9.266 9.683 ( 0.706 -0.681 -0.000) 0.981 9.751 ( 0.410 -1.721 -0.000) 1.769 9.916 ( 6.455 3.385 -0.000) 7.288 10.070 ( -1.336 -5.628 -0.000) 5.784 10.081 ( 0.392 -2.822 -0.000) 2.849 10.225 ( 0.568 -1.510 -0.000) 1.613 10.434 ( -0.338 13.155 0.000) 13.159 10.918 ( 1.268 -7.215 -0.000) 7.326 11.076 ( 7.777 3.014 -0.000) 8.341 11.084 ( -4.226 -0.057 0.000) 4.226 11.227 ( 2.488 2.912 0.000) 3.830 11.329 ( 1.074 0.385 -0.000) 1.141 11.474 ( -0.983 5.143 0.000) 5.236 11.554 ( 1.242 -7.434 -0.000) 7.537 11.774 ( -0.399 -2.382 -0.000) 2.415 11.864 ( 0.494 2.485 0.000) 2.534 11.920 ( -2.641 2.439 0.000) 3.595 12.161 ( -4.542 -3.141 0.000) 5.523 12.401 ( 0.405 -1.479 -0.000) 1.533 12.453 ( 3.964 7.839 0.000) 8.785 13.023 ( -5.361 -7.117 -0.000) 8.910 13.063 ( 4.043 -4.507 -0.000) 6.055 13.256 ( 1.296 1.612 0.000) 2.068 13.288 ( 0.601 0.943 0.000) 1.118 13.319 ( 0.291 2.682 0.000) 2.698 13.545 ( 2.505 2.818 0.000) 3.771 13.668 ( -2.502 5.580 0.000) 6.115 14.141 ( -2.142 -2.436 -0.000) 3.244 14.212 ( 0.845 -1.833 -0.000) 2.019 14.517 ( 13.840 -17.597 -0.000) 22.388 14.835 ( 0.684 2.236 0.000) 2.338 15.339 ( -21.432 14.427 0.000) 25.836 16.178 ( 4.055 -1.551 -0.000) 4.342 16.559 ( 0.916 -1.498 -0.000) 1.756 16.680 ( 0.765 5.960 0.000) 6.009 17.582 ( -0.692 -1.504 -0.000) 1.656 18.240 ( 4.996 -2.476 -0.000) 5.576 ======================= Grid point 34 (24/51) ======================= q-point: ( 0.58 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 6.764 -5.906 -4.313) 9.961 1.300 ( 15.031 5.824 -1.951) 16.237 1.554 ( 0.560 -2.830 -0.131) 2.888 1.778 ( -0.498 -0.336 -0.930) 1.107 2.064 ( -2.184 -1.775 -2.222) 3.586 2.265 ( -4.297 10.707 -0.506) 11.548 2.543 ( -4.867 6.249 2.574) 8.328 2.627 ( -2.029 0.714 -2.451) 3.260 2.761 ( -6.224 -0.223 0.177) 6.231 2.811 ( -10.760 -4.950 3.882) 12.464 3.008 ( -0.355 -4.800 6.216) 7.861 3.172 ( 13.063 2.449 -4.176) 13.931 3.315 ( 1.799 -0.988 -2.051) 2.901 3.409 ( 2.121 -7.918 -3.866) 9.063 3.490 ( -1.671 -2.488 2.094) 3.656 3.618 ( 4.788 6.373 7.009) 10.615 3.824 ( 0.329 -5.307 0.795) 5.376 3.944 ( -5.321 -4.812 -5.039) 8.767 4.102 ( 0.917 4.877 -3.252) 5.933 4.325 ( -1.810 -1.443 2.190) 3.186 4.519 ( 3.012 1.218 -0.223) 3.256 4.892 ( -0.767 5.296 -1.235) 5.492 5.100 ( -2.567 -18.180 -0.697) 18.373 5.289 ( 0.654 0.579 4.114) 4.206 5.353 ( -0.459 0.297 -3.727) 3.767 5.497 ( 2.661 -2.520 2.984) 4.726 5.529 ( 1.770 -0.036 3.307) 3.751 5.827 ( -2.442 -8.596 3.156) 9.478 5.951 ( 4.223 5.096 -3.302) 7.396 6.055 ( 2.483 -10.191 -2.393) 10.759 6.245 ( -2.288 -2.740 4.588) 5.813 6.317 ( 0.196 2.990 -2.457) 3.876 6.457 ( 1.084 4.603 -0.522) 4.758 6.487 ( -4.617 -2.655 0.696) 5.371 6.619 ( 0.627 0.033 0.047) 0.630 6.953 ( -0.330 2.548 -1.782) 3.126 7.133 ( -0.236 5.772 -0.493) 5.798 7.211 ( -1.999 1.140 -4.374) 4.943 7.281 ( 0.664 -5.561 0.696) 5.643 7.484 ( -0.722 1.709 1.614) 2.459 7.646 ( 3.029 -2.385 -0.258) 3.864 7.737 ( 2.562 -4.667 0.302) 5.332 7.750 ( -2.350 -1.091 -0.566) 2.652 7.938 ( -1.070 5.469 -1.414) 5.749 7.988 ( -0.560 3.412 3.705) 5.068 8.106 ( 0.228 -1.689 1.514) 2.280 8.356 ( -1.603 2.898 1.009) 3.462 8.585 ( 2.471 -0.605 -5.609) 6.159 8.786 ( -0.098 7.151 2.088) 7.450 8.985 ( -6.042 1.234 -4.779) 7.802 9.124 ( 0.844 4.607 3.758) 6.004 9.197 ( 3.206 1.775 1.958) 4.155 9.353 ( 4.963 3.270 0.701) 5.984 9.727 ( -0.140 1.196 -0.117) 1.210 9.800 ( -5.871 -0.304 6.017) 8.412 9.895 ( 1.764 3.519 -6.317) 7.443 10.082 ( 1.913 0.323 -1.620) 2.528 10.112 ( 0.366 3.783 -1.239) 3.998 10.172 ( -3.918 2.573 1.284) 4.860 10.569 ( 2.705 -13.783 2.634) 14.291 10.938 ( 0.809 0.296 -3.172) 3.287 10.994 ( -0.202 -0.288 1.370) 1.415 11.046 ( 1.613 1.296 0.498) 2.129 11.263 ( -3.417 -3.122 -0.207) 4.634 11.333 ( -0.337 4.291 0.908) 4.399 11.441 ( 0.312 3.276 -2.218) 3.969 11.678 ( 0.403 0.353 0.929) 1.073 11.773 ( 0.369 -1.987 -2.002) 2.845 11.877 ( -0.179 2.710 1.112) 2.935 12.135 ( 0.930 -6.489 -1.940) 6.836 12.230 ( -0.035 -6.772 7.958) 10.449 12.335 ( 0.597 0.224 -0.227) 0.677 12.374 ( 0.248 1.388 -1.598) 2.131 12.709 ( 0.476 6.331 -2.032) 6.666 12.812 ( -1.302 5.763 5.117) 7.816 13.113 ( 1.195 3.763 -7.387) 8.376 13.297 ( -9.503 -2.937 -6.179) 11.710 13.452 ( 6.790 -3.334 6.241) 9.807 13.594 ( -0.166 1.550 2.077) 2.597 13.660 ( -0.363 -2.026 1.344) 2.458 14.146 ( 0.784 1.569 -3.126) 3.585 14.335 ( -0.451 8.815 1.239) 8.913 14.783 ( 3.089 -2.467 8.068) 8.985 14.935 ( -4.420 -3.823 -9.393) 11.062 15.095 ( 2.009 -5.048 1.594) 5.662 16.342 ( 0.006 -1.142 0.703) 1.341 16.558 ( -0.442 1.319 -0.147) 1.399 16.789 ( 0.835 -6.626 -0.149) 6.680 17.565 ( 0.131 2.321 -0.471) 2.372 18.025 ( -0.299 3.450 -0.231) 3.471 ======================= Grid point 36 (25/51) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -13.446 7.857 -1.959) 15.696 1.412 ( -4.029 -10.201 2.897) 11.344 1.633 ( -5.121 -3.715 6.307) 8.934 1.842 ( 2.399 -2.797 3.087) 4.807 2.099 ( 9.228 -5.251 -3.742) 11.258 2.200 ( 12.812 1.147 -1.342) 12.933 2.517 ( -6.669 8.418 3.340) 11.247 2.586 ( 3.375 1.621 1.234) 3.942 2.831 ( -4.241 13.895 4.339) 15.162 2.853 ( 6.385 3.340 -5.023) 8.784 2.936 ( -0.604 -1.162 4.636) 4.817 3.073 ( 0.530 -13.152 -0.158) 13.164 3.336 ( 1.338 0.967 0.254) 1.671 3.393 ( -1.332 -5.165 -0.799) 5.394 3.508 ( -1.485 -12.541 -0.129) 12.629 3.637 ( 8.100 0.777 -1.879) 8.351 3.720 ( -5.379 2.163 -2.689) 6.391 3.918 ( 7.791 -2.084 3.150) 8.658 4.213 ( -6.347 -0.112 1.049) 6.434 4.259 ( 2.424 5.196 -1.836) 6.020 4.505 ( -1.872 -0.753 -0.741) 2.150 4.866 ( 11.795 -9.929 -0.202) 15.420 4.993 ( -3.658 2.884 0.773) 4.722 5.266 ( -1.130 1.117 -2.066) 2.606 5.362 ( -4.550 2.102 -2.860) 5.771 5.476 ( 1.205 -0.517 1.604) 2.071 5.549 ( -1.578 1.151 0.421) 1.998 5.762 ( 8.277 -0.414 7.223) 10.994 5.888 ( 2.743 -11.378 -0.206) 11.706 6.054 ( -4.789 0.204 0.226) 4.799 6.201 ( 2.279 0.673 -2.779) 3.657 6.305 ( -0.305 0.703 -0.137) 0.779 6.448 ( 5.085 -1.435 -3.021) 6.086 6.544 ( -1.795 -2.317 -1.396) 3.247 6.623 ( 4.947 -1.885 -0.111) 5.296 6.996 ( 2.248 -2.218 -0.558) 3.207 7.119 ( -1.131 -1.278 -0.660) 1.830 7.181 ( 0.178 3.266 -6.098) 6.920 7.298 ( -2.504 4.092 2.635) 5.473 7.514 ( -4.072 7.957 -0.569) 8.956 7.544 ( 0.512 -6.444 1.831) 6.718 7.691 ( -2.687 -0.844 0.592) 2.879 7.785 ( 0.718 2.348 2.076) 3.216 7.988 ( -0.494 0.997 1.650) 1.991 8.020 ( 1.476 -1.794 -2.321) 3.284 8.098 ( 4.386 -4.414 -4.145) 7.477 8.428 ( -3.876 8.469 6.681) 11.462 8.558 ( -3.517 -1.557 -3.950) 5.514 8.869 ( -5.280 2.380 -1.261) 5.927 8.963 ( -0.415 8.669 3.675) 9.425 9.198 ( -0.205 -1.863 2.544) 3.160 9.288 ( -4.419 7.624 1.967) 9.029 9.324 ( -6.001 -3.570 1.188) 7.083 9.740 ( -1.571 1.630 -0.829) 2.411 9.812 ( 3.050 3.069 0.154) 4.330 9.976 ( -1.461 -0.783 -0.424) 1.711 10.095 ( 0.516 -3.049 -0.801) 3.194 10.159 ( -4.650 3.881 -0.620) 6.089 10.209 ( 4.685 3.770 -0.736) 6.058 10.372 ( 4.698 -9.959 0.397) 11.019 10.907 ( -4.682 3.599 -2.149) 6.284 11.007 ( -3.037 -0.072 2.277) 3.796 11.055 ( 2.961 -1.587 -4.372) 5.514 11.225 ( 2.967 0.651 -1.494) 3.385 11.375 ( -0.563 -0.047 -0.162) 0.588 11.482 ( -3.054 3.613 -1.528) 4.972 11.694 ( -0.834 -0.099 2.052) 2.217 11.734 ( 1.711 -1.365 -0.531) 2.253 11.972 ( 0.103 -2.324 -9.075) 9.369 12.019 ( 3.694 -1.254 9.656) 10.414 12.127 ( 0.982 -2.442 4.147) 4.912 12.340 ( -0.306 0.022 2.303) 2.323 12.393 ( -1.450 1.734 0.636) 2.348 12.755 ( -2.280 2.083 0.030) 3.088 12.962 ( -5.651 3.611 2.642) 7.208 13.087 ( 1.151 0.045 -2.947) 3.164 13.250 ( 1.432 6.053 -10.014) 11.788 13.490 ( 2.183 -7.459 7.438) 10.757 13.567 ( 0.653 0.162 -0.685) 0.960 13.657 ( 2.646 -2.275 0.323) 3.505 14.180 ( -2.893 1.983 -3.311) 4.823 14.502 ( -4.692 6.178 -3.612) 8.557 14.642 ( -5.186 2.249 -12.403) 13.630 14.864 ( 4.392 -1.996 0.903) 4.908 15.077 ( 6.539 -7.676 19.582) 22.025 16.342 ( 2.225 -2.258 -0.040) 3.170 16.594 ( 0.547 0.809 -0.930) 1.349 16.684 ( 2.624 -4.304 -1.187) 5.178 17.589 ( -1.497 1.367 0.453) 2.077 18.058 ( -3.532 3.802 -2.905) 5.947 ======================= Grid point 37 (26/51) ======================= q-point: ( 0.08 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -6.948 -5.012 0.000) 8.568 0.832 ( -19.573 -9.948 0.000) 21.956 1.549 ( 23.419 2.215 -0.000) 23.523 1.726 ( 0.216 7.396 0.000) 7.399 2.090 ( 0.650 -1.791 -0.000) 1.906 2.162 ( -22.975 -16.661 0.000) 28.380 2.392 ( -8.700 -3.279 0.000) 9.298 2.619 ( 2.090 -7.354 -0.000) 7.645 2.654 ( 8.677 -1.309 -0.000) 8.775 2.836 ( 0.141 2.766 0.000) 2.769 2.858 ( -3.874 5.720 0.000) 6.908 3.021 ( -3.099 3.499 0.000) 4.674 3.403 ( -0.134 3.836 0.000) 3.838 3.411 ( 5.068 0.640 -0.000) 5.108 3.580 ( 16.094 10.052 -0.000) 18.975 3.685 ( -8.951 5.042 0.000) 10.273 3.843 ( -0.031 -7.886 -0.000) 7.886 4.021 ( 5.702 8.969 0.000) 10.628 4.141 ( 2.413 -2.751 -0.000) 3.659 4.489 ( -0.633 -6.892 -0.000) 6.921 4.614 ( 0.691 1.829 0.000) 1.955 4.848 ( 0.018 -3.389 -0.000) 3.389 5.112 ( -5.527 7.922 0.000) 9.659 5.270 ( 8.490 7.612 -0.000) 11.402 5.356 ( -1.509 0.275 0.000) 1.533 5.553 ( -1.377 6.861 0.000) 6.998 5.648 ( -2.590 -0.376 0.000) 2.617 5.655 ( -1.044 6.558 0.000) 6.640 5.895 ( -1.759 3.106 0.000) 3.570 5.965 ( 0.981 -1.012 -0.000) 1.409 6.205 ( -0.555 -3.815 -0.000) 3.856 6.443 ( 0.008 -3.676 -0.000) 3.676 6.563 ( 6.982 4.589 -0.000) 8.355 6.664 ( 2.706 3.155 0.000) 4.156 6.754 ( 12.050 2.654 -0.000) 12.339 6.944 ( 3.587 -3.415 -0.000) 4.953 7.030 ( -5.886 -10.694 -0.000) 12.206 7.242 ( 4.306 7.810 0.000) 8.918 7.308 ( -3.745 -1.683 0.000) 4.106 7.636 ( 4.711 3.942 -0.000) 6.142 7.656 ( -1.344 0.825 0.000) 1.577 7.707 ( -5.913 4.124 0.000) 7.209 7.747 ( 3.541 1.605 -0.000) 3.888 7.917 ( 1.521 -0.460 -0.000) 1.590 7.941 ( 5.649 -9.091 -0.000) 10.703 8.169 ( -7.231 4.083 0.000) 8.304 8.438 ( 9.823 1.961 -0.000) 10.017 8.445 ( -6.801 -8.037 -0.000) 10.528 8.721 ( -5.148 -0.566 0.000) 5.179 8.933 ( -15.107 -3.315 0.000) 15.466 8.992 ( 4.724 -7.539 -0.000) 8.897 9.092 ( -12.471 -8.697 0.000) 15.204 9.282 ( -8.752 -0.088 0.000) 8.753 9.674 ( 1.192 -1.658 -0.000) 2.042 9.766 ( 2.863 -0.729 -0.000) 2.954 9.823 ( -9.786 -5.253 0.000) 11.107 10.030 ( 6.642 -0.116 -0.000) 6.643 10.176 ( -0.145 -2.483 -0.000) 2.487 10.321 ( 10.219 6.152 -0.000) 11.928 10.728 ( 3.605 11.246 0.000) 11.809 10.772 ( -0.746 -6.173 -0.000) 6.218 10.990 ( -7.098 1.348 0.000) 7.225 11.309 ( -1.455 0.078 0.000) 1.457 11.333 ( 6.360 2.774 -0.000) 6.939 11.391 ( 4.093 1.439 -0.000) 4.338 11.414 ( 1.414 -3.051 -0.000) 3.362 11.627 ( 5.183 2.668 -0.000) 5.829 11.688 ( -1.426 -3.742 -0.000) 4.004 11.859 ( -3.633 -1.190 0.000) 3.823 11.900 ( -1.319 1.349 0.000) 1.886 12.006 ( -6.008 -0.454 0.000) 6.025 12.374 ( -0.106 -1.102 -0.000) 1.107 12.548 ( -6.141 0.141 0.000) 6.142 12.937 ( 5.009 0.934 -0.000) 5.095 13.064 ( 4.363 -2.314 -0.000) 4.938 13.287 ( -1.062 2.504 0.000) 2.720 13.340 ( 1.917 1.159 -0.000) 2.240 13.409 ( 5.275 -0.336 -0.000) 5.286 13.752 ( -1.388 6.125 0.000) 6.280 13.754 ( 6.662 7.941 0.000) 10.365 14.024 ( -3.253 -4.573 -0.000) 5.612 14.114 ( -2.102 -3.819 -0.000) 4.359 14.383 ( 8.581 -16.694 -0.000) 18.770 14.932 ( 1.282 3.761 0.000) 3.973 15.081 ( -23.129 5.832 0.000) 23.852 16.247 ( 3.663 0.643 -0.000) 3.719 16.602 ( 5.273 -2.140 -0.000) 5.690 16.843 ( 0.454 8.179 0.000) 8.192 17.513 ( -1.514 -2.505 -0.000) 2.926 18.330 ( 5.626 -0.543 -0.000) 5.652 ======================= Grid point 41 (27/51) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -8.396 9.544 -0.713) 12.732 1.218 ( 12.414 -0.593 -3.031) 12.793 1.469 ( 8.413 10.750 12.073) 18.223 1.864 ( 3.233 3.635 -4.365) 6.536 1.991 ( -9.300 0.174 -0.852) 9.340 2.045 ( 2.646 2.035 2.325) 4.068 2.488 ( -2.522 3.260 1.700) 4.458 2.630 ( 4.262 -1.774 0.871) 4.698 2.723 ( 0.224 -3.854 1.015) 3.991 2.854 ( -7.094 19.794 2.513) 21.176 2.931 ( -0.675 -7.656 6.476) 10.051 3.187 ( 3.588 -1.117 2.658) 4.603 3.309 ( 1.586 -3.683 -1.391) 4.244 3.408 ( 1.421 -1.101 3.974) 4.362 3.507 ( -5.373 -1.056 -1.870) 5.786 3.617 ( -3.954 0.492 0.665) 4.040 3.957 ( -2.548 -2.461 -2.499) 4.335 3.997 ( 7.912 4.525 -5.794) 10.800 4.092 ( 3.906 -2.160 -1.294) 4.647 4.377 ( -2.933 -3.121 -2.585) 5.003 4.509 ( -1.111 0.337 -0.140) 1.170 4.838 ( 2.501 0.231 -2.256) 3.376 5.228 ( -1.911 -0.498 2.478) 3.168 5.255 ( 4.345 -10.401 3.527) 11.811 5.391 ( -0.786 4.540 -3.024) 5.511 5.577 ( -3.125 4.213 -3.039) 6.062 5.647 ( -10.645 5.985 0.767) 12.236 5.902 ( 4.346 -4.313 -2.294) 6.539 5.986 ( -11.207 -4.344 2.123) 12.205 6.083 ( 17.737 5.298 1.305) 18.557 6.204 ( -1.621 1.014 4.245) 4.656 6.272 ( -6.889 4.281 -1.145) 8.191 6.432 ( 1.944 -3.945 -1.649) 4.697 6.482 ( -0.745 -3.148 0.138) 3.237 6.646 ( 0.882 -3.424 -2.395) 4.271 6.910 ( 3.733 -4.543 1.315) 6.025 7.009 ( 0.781 4.169 -0.890) 4.334 7.260 ( 1.790 -5.622 -1.753) 6.155 7.369 ( 3.382 -1.859 1.884) 4.295 7.530 ( -7.069 -1.472 -4.962) 8.761 7.686 ( 3.203 2.439 0.281) 4.036 7.720 ( 2.533 -0.319 -1.160) 2.804 7.783 ( 1.169 1.068 3.536) 3.874 7.855 ( -1.659 1.846 -0.240) 2.493 7.942 ( -2.847 -0.718 1.046) 3.117 8.137 ( -2.871 -3.663 -1.496) 4.889 8.329 ( -0.017 -0.444 0.553) 0.710 8.534 ( 3.122 0.533 2.602) 4.099 8.774 ( 0.845 0.178 -3.967) 4.060 8.901 ( 2.913 1.198 3.119) 4.432 9.175 ( -5.448 9.976 -3.210) 11.811 9.196 ( 0.762 7.544 -3.087) 8.187 9.305 ( -2.268 -0.635 -0.431) 2.394 9.662 ( -2.684 1.249 6.715) 7.338 9.719 ( 1.388 -1.101 -0.006) 1.772 9.942 ( 1.540 -0.401 -1.137) 1.956 10.021 ( 2.378 -1.584 1.438) 3.199 10.073 ( 0.260 0.323 1.133) 1.206 10.162 ( 0.034 -4.732 -1.868) 5.087 10.756 ( -3.101 -0.026 -0.938) 3.240 10.855 ( 1.060 3.826 3.220) 5.112 11.063 ( 0.074 -2.235 -2.896) 3.659 11.117 ( -0.194 -8.229 -5.006) 9.634 11.237 ( -0.363 -1.692 1.078) 2.038 11.327 ( -1.220 -1.142 -0.444) 1.729 11.403 ( 4.504 -4.394 -1.129) 6.393 11.674 ( -0.714 1.303 -0.048) 1.487 11.743 ( 3.115 3.589 5.560) 7.314 11.834 ( -1.746 -0.076 -1.624) 2.386 12.071 ( -3.511 4.671 9.598) 11.237 12.203 ( 0.960 5.978 3.931) 7.219 12.362 ( -0.122 -0.070 0.660) 0.675 12.462 ( -8.281 -2.040 -1.023) 8.589 12.698 ( 5.505 1.556 -13.048) 14.247 12.884 ( -0.604 1.300 -8.627) 8.746 13.179 ( 0.697 -7.568 4.474) 8.820 13.253 ( 6.459 -2.039 -9.710) 11.838 13.559 ( 2.696 3.684 -0.105) 4.566 13.674 ( -5.812 -0.066 -6.067) 8.402 13.705 ( -4.518 -2.329 -4.655) 6.892 14.042 ( 6.041 -3.209 9.097) 11.382 14.150 ( -2.691 -0.900 6.689) 7.266 14.392 ( -1.769 -7.172 21.418) 22.656 15.019 ( 1.711 0.573 -0.018) 1.804 15.445 ( 0.060 17.356 -16.345) 23.841 16.245 ( -0.770 -1.928 8.709) 8.953 16.520 ( 0.191 -1.196 1.206) 1.709 16.899 ( -0.094 -1.794 -1.695) 2.470 17.531 ( 0.811 0.907 0.130) 1.224 18.072 ( 0.341 -6.017 -6.103) 8.577 ======================= Grid point 42 (28/51) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 -0.000 -19.087) 19.087 0.431 ( 0.000 -0.000 -19.087) 19.087 1.070 ( 0.000 -0.000 -45.956) 45.956 2.034 ( 0.000 -0.000 -9.675) 9.675 2.059 ( 0.000 -0.000 -1.421) 1.421 2.059 ( 0.000 -0.000 -1.421) 1.421 2.621 ( -0.000 0.000 2.330) 2.330 2.655 ( 0.000 -0.000 -0.382) 0.382 2.655 ( 0.000 -0.000 -0.382) 0.382 2.996 ( 0.000 -0.000 -1.579) 1.579 2.996 ( 0.000 -0.000 -1.579) 1.579 3.203 ( -0.000 0.000 3.473) 3.473 3.396 ( 0.000 -0.000 -3.509) 3.509 3.400 ( -0.000 0.000 4.026) 4.026 3.683 ( 0.000 -0.000 -2.793) 2.793 4.093 ( -0.000 0.000 2.649) 2.649 4.093 ( -0.000 0.000 2.649) 2.649 4.206 ( -0.000 0.000 14.526) 14.526 4.320 ( -0.000 0.000 2.148) 2.148 4.379 ( -0.000 0.000 0.936) 0.936 4.399 ( 0.000 -0.000 -2.094) 2.094 4.399 ( 0.000 -0.000 -2.094) 2.094 4.762 ( -0.000 0.000 2.573) 2.573 5.489 ( -0.000 0.000 1.237) 1.237 5.489 ( -0.000 0.000 1.237) 1.237 5.800 ( 0.000 -0.000 -1.577) 1.577 5.843 ( 0.000 -0.000 -7.790) 7.790 5.843 ( 0.000 -0.000 -3.365) 3.365 5.947 ( -0.000 0.000 0.206) 0.206 5.947 ( -0.000 0.000 0.206) 0.206 6.176 ( -0.000 0.000 0.489) 0.489 6.176 ( -0.000 0.000 0.489) 0.489 6.525 ( 0.000 -0.000 -7.211) 7.211 6.712 ( -0.000 0.000 6.240) 6.240 6.712 ( -0.000 0.000 6.240) 6.240 6.836 ( -0.000 0.000 0.190) 0.190 6.836 ( -0.000 0.000 0.190) 0.190 7.158 ( -0.000 0.000 0.560) 0.560 7.412 ( -0.000 0.000 3.634) 3.634 7.666 ( 0.000 -0.000 -1.108) 1.108 7.762 ( -0.000 0.000 1.713) 1.713 7.762 ( -0.000 0.000 1.713) 1.713 7.840 ( -0.000 0.000 0.303) 0.303 7.930 ( -0.000 0.000 2.816) 2.816 7.988 ( 0.000 -0.000 -4.549) 4.549 7.988 ( 0.000 -0.000 -4.549) 4.549 8.004 ( -0.000 0.000 3.943) 3.943 8.077 ( -0.000 0.000 0.438) 0.438 8.665 ( 0.000 -0.000 -5.540) 5.540 8.665 ( 0.000 -0.000 -5.540) 5.540 8.976 ( -0.000 0.000 4.424) 4.424 9.164 ( 0.000 -0.000 -2.962) 2.962 9.164 ( 0.000 -0.000 -2.962) 2.962 9.500 ( -0.000 0.000 0.265) 0.265 9.723 ( 0.000 -0.000 -5.055) 5.055 9.833 ( -0.000 0.000 5.167) 5.167 10.111 ( -0.000 0.000 2.823) 2.823 10.469 ( 0.000 -0.000 -7.141) 7.141 10.561 ( -0.000 0.000 6.101) 6.101 10.744 ( -0.000 0.000 0.595) 0.595 10.744 ( -0.000 0.000 0.595) 0.595 10.744 ( 0.000 -0.000 -0.466) 0.466 11.264 ( -0.000 0.000 4.201) 4.201 11.264 ( -0.000 0.000 4.201) 4.201 11.270 ( -0.000 0.000 4.331) 4.331 11.634 ( 0.000 -0.000 -1.043) 1.043 11.634 ( 0.000 -0.000 -1.043) 1.043 11.656 ( -0.000 0.000 12.574) 12.574 11.838 ( 0.000 -0.000 -12.562) 12.562 11.838 ( 0.000 -0.000 -12.562) 12.562 12.008 ( 0.000 -0.000 -6.995) 6.995 12.356 ( 0.000 -0.000 -1.717) 1.717 12.356 ( 0.000 -0.000 -1.717) 1.717 12.403 ( 0.000 -0.000 -4.159) 4.159 12.880 ( -0.000 0.000 6.734) 6.734 13.420 ( -0.000 0.000 11.582) 11.582 13.420 ( -0.000 0.000 11.582) 11.582 13.452 ( 0.000 -0.000 -7.252) 7.252 13.866 ( -0.000 0.000 2.229) 2.229 13.980 ( 0.000 -0.000 -7.693) 7.693 14.292 ( -0.000 0.000 4.239) 4.239 14.292 ( -0.000 0.000 4.239) 4.239 14.312 ( 0.000 -0.000 -0.742) 0.742 15.015 ( 0.000 -0.000 -0.712) 0.712 15.015 ( 0.000 -0.000 -0.712) 0.712 16.432 ( 0.000 -0.000 -5.517) 5.517 16.861 ( -0.000 0.000 0.750) 0.750 16.954 ( -0.000 0.000 2.095) 2.095 17.446 ( 0.000 -0.000 -0.984) 0.984 17.446 ( 0.000 -0.000 -0.984) 0.984 ======================= Grid point 44 (29/51) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -17.131 8.321 -3.553) 19.374 1.438 ( 2.011 14.244 -5.380) 15.359 1.718 ( 1.253 12.664 -1.284) 12.790 1.907 ( -4.871 8.808 -0.201) 10.067 2.146 ( -1.401 1.893 -0.805) 2.489 2.266 ( 12.598 -10.375 -1.572) 16.395 2.462 ( -0.658 -5.849 -0.322) 5.895 2.665 ( 1.618 0.440 0.505) 1.751 2.732 ( 1.931 1.797 4.696) 5.386 2.817 ( 1.628 -0.021 4.064) 4.378 3.052 ( -5.417 2.508 -0.493) 5.990 3.136 ( -9.738 4.193 3.600) 11.197 3.342 ( -0.395 -2.298 2.552) 3.457 3.410 ( 1.934 11.239 2.817) 11.747 3.434 ( -3.684 -2.278 -2.344) 4.925 3.535 ( 1.950 2.923 -0.028) 3.514 3.849 ( -6.583 -1.100 -2.468) 7.116 4.123 ( -1.386 1.639 -1.223) 2.471 4.175 ( 0.913 -0.923 -4.462) 4.647 4.286 ( 4.234 -5.221 -2.544) 7.187 4.440 ( 3.132 -4.041 0.426) 5.130 4.898 ( 3.899 -2.672 -1.239) 4.887 5.063 ( -0.265 -8.880 4.168) 9.813 5.274 ( -2.202 5.681 0.445) 6.109 5.306 ( -17.576 11.703 0.533) 21.122 5.513 ( -0.187 2.866 -0.558) 2.926 5.629 ( -0.574 2.963 -5.539) 6.308 5.876 ( -3.216 4.290 2.062) 5.745 5.933 ( 3.628 -0.735 0.292) 3.713 6.102 ( -4.774 0.277 -3.739) 6.070 6.167 ( -2.753 1.612 3.796) 4.958 6.345 ( -1.969 1.936 -0.330) 2.781 6.382 ( 0.259 -2.779 3.253) 4.286 6.554 ( -0.364 -1.996 -0.949) 2.240 6.628 ( 1.080 4.726 2.203) 5.325 6.969 ( 1.769 0.194 -0.177) 1.788 7.078 ( 5.788 -8.465 -0.255) 10.257 7.125 ( 4.267 -9.059 1.678) 10.154 7.307 ( -7.494 1.442 -1.187) 7.723 7.472 ( 3.143 -0.010 -0.826) 3.250 7.568 ( -5.120 -2.638 2.490) 6.275 7.740 ( -1.857 1.253 -2.441) 3.313 7.831 ( 2.275 -1.607 -1.743) 3.285 7.905 ( 1.399 0.275 1.657) 2.186 7.998 ( 3.711 1.213 -0.682) 3.963 8.115 ( -0.761 5.394 1.789) 5.734 8.315 ( 4.755 -1.886 0.914) 5.196 8.527 ( 2.884 -7.799 0.057) 8.315 8.868 ( 6.042 -3.990 -4.124) 8.333 8.984 ( -1.354 -4.759 -2.855) 5.713 9.121 ( 3.790 1.553 1.230) 4.276 9.239 ( 0.544 0.163 -2.433) 2.499 9.412 ( -0.043 8.957 -6.697) 11.184 9.668 ( 1.273 -0.522 5.738) 5.901 9.725 ( 2.085 -2.978 2.043) 4.170 9.987 ( 2.389 -0.372 -2.719) 3.639 10.048 ( 2.880 -3.789 0.919) 4.847 10.085 ( 1.085 1.181 1.180) 1.991 10.284 ( 2.111 6.984 -0.697) 7.329 10.501 ( -13.579 2.003 1.041) 13.766 10.845 ( 0.433 -9.459 -1.665) 9.614 10.973 ( -0.288 3.345 4.572) 5.672 11.063 ( 1.035 -1.660 -4.813) 5.195 11.223 ( -0.664 -3.996 1.615) 4.361 11.269 ( 2.823 -2.728 3.432) 5.215 11.390 ( 5.284 -7.002 -0.433) 8.782 11.712 ( 0.809 1.814 -1.773) 2.662 11.786 ( -0.338 -2.037 -1.172) 2.374 11.915 ( -6.203 10.186 3.861) 12.535 12.039 ( -2.816 3.368 8.304) 9.393 12.234 ( -1.439 1.796 -0.324) 2.324 12.375 ( 0.937 1.127 -1.096) 1.830 12.397 ( 1.940 -1.157 3.397) 4.079 12.763 ( 5.630 -6.418 -4.102) 9.471 12.920 ( -0.340 2.307 -13.276) 13.479 13.096 ( 0.144 -2.136 -1.273) 2.490 13.355 ( 2.028 -4.847 -13.019) 14.039 13.546 ( -4.671 3.675 1.019) 6.030 13.613 ( -2.860 3.533 2.333) 5.109 13.709 ( -0.214 5.004 0.637) 5.048 14.029 ( 1.495 -5.378 7.575) 9.409 14.181 ( 7.014 -2.631 8.464) 11.303 14.293 ( 2.584 -2.241 11.581) 12.076 14.961 ( -5.278 -0.624 0.403) 5.330 15.610 ( 0.164 0.993 -16.867) 16.897 16.273 ( -4.177 8.004 9.774) 13.306 16.587 ( 1.858 4.796 -0.887) 5.219 16.767 ( -6.975 -1.662 -0.020) 7.170 17.564 ( 1.798 -0.923 -0.439) 2.069 17.963 ( 5.232 -9.345 -2.338) 10.962 ======================= Grid point 45 (30/51) ======================= q-point: (-0.62 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -8.535 18.050 -3.009) 20.191 1.722 ( -13.302 4.254 -0.624) 13.979 1.811 ( -13.911 -0.124 -4.953) 14.767 1.880 ( -8.703 2.993 -0.588) 9.222 2.037 ( -13.572 -0.299 2.366) 13.780 2.174 ( -1.687 0.275 3.645) 4.026 2.281 ( 16.224 -17.667 -3.584) 24.253 2.512 ( 3.835 3.237 6.006) 7.826 2.704 ( -4.367 -1.558 0.710) 4.691 2.816 ( 1.181 0.572 -2.002) 2.394 3.039 ( 1.689 2.943 1.452) 3.691 3.227 ( 1.997 5.232 0.062) 5.600 3.295 ( 0.556 -0.272 2.283) 2.365 3.433 ( -0.275 2.794 2.068) 3.487 3.539 ( -10.790 -4.038 0.213) 11.523 3.690 ( 4.236 -3.049 -0.720) 5.268 3.791 ( 3.383 12.675 2.135) 13.291 4.011 ( -6.467 -1.383 -5.576) 8.650 4.079 ( -1.949 -2.714 0.774) 3.429 4.334 ( 6.357 -2.014 -5.941) 8.931 4.557 ( 1.273 1.214 -0.826) 1.943 4.846 ( 1.759 -4.368 0.524) 4.738 4.988 ( 3.593 -0.086 5.343) 6.439 5.253 ( -5.995 6.214 1.985) 8.860 5.435 ( -2.618 3.915 -4.587) 6.574 5.609 ( 0.103 6.588 -4.246) 7.838 5.652 ( -1.036 8.033 -3.761) 8.930 5.853 ( -0.147 0.431 1.737) 1.796 5.951 ( -1.754 0.046 3.207) 3.655 6.185 ( -2.820 5.931 -2.396) 6.991 6.247 ( -5.432 1.145 -0.286) 5.559 6.261 ( 2.466 1.066 0.039) 2.687 6.389 ( 1.734 2.119 2.367) 3.620 6.499 ( -3.171 -5.596 0.268) 6.437 6.598 ( 1.169 -0.861 2.224) 2.656 6.887 ( -0.894 -8.569 2.678) 9.022 7.028 ( 5.000 2.971 2.554) 6.352 7.107 ( 8.226 -7.468 -0.713) 11.133 7.259 ( -2.743 4.321 -0.679) 5.163 7.525 ( -0.057 4.981 -0.122) 4.983 7.620 ( 2.929 1.827 1.285) 3.683 7.744 ( 0.755 -1.402 -1.916) 2.492 7.793 ( -1.366 -0.731 -0.938) 1.811 7.878 ( 0.338 -3.833 2.999) 4.878 8.036 ( 0.952 -1.994 -2.541) 3.367 8.169 ( -3.502 2.176 -0.263) 4.131 8.332 ( 2.989 -5.664 -0.874) 6.464 8.504 ( 4.070 -0.923 1.679) 4.498 8.724 ( 5.612 -9.328 1.478) 10.986 8.920 ( -4.311 1.815 -3.784) 6.016 9.295 ( 2.365 1.043 -2.331) 3.481 9.310 ( 3.719 -2.083 -6.133) 7.469 9.475 ( -6.075 0.120 -4.954) 7.839 9.653 ( 5.644 -5.347 5.011) 9.250 9.698 ( 1.599 -0.936 0.779) 2.010 9.958 ( -7.574 -0.081 -1.045) 7.647 10.009 ( 3.082 -3.726 2.605) 5.492 10.107 ( -0.855 -0.180 1.551) 1.780 10.141 ( -4.303 -0.243 0.819) 4.387 10.652 ( 0.428 10.353 -1.193) 10.431 10.853 ( 5.999 0.765 -1.861) 6.327 10.969 ( -1.475 0.905 3.873) 4.242 11.082 ( 1.120 -1.359 -2.570) 3.116 11.169 ( 4.715 0.205 -1.550) 4.967 11.309 ( 3.684 -8.935 2.278) 9.929 11.318 ( 3.284 -0.284 3.525) 4.826 11.713 ( -0.084 -1.705 -1.086) 2.023 11.776 ( -3.693 3.259 0.830) 4.995 11.864 ( -3.965 1.500 3.579) 5.548 12.153 ( -3.302 7.768 2.297) 8.748 12.241 ( -0.593 -1.895 2.755) 3.396 12.360 ( 0.518 -1.776 3.009) 3.532 12.516 ( 2.119 6.140 -3.232) 7.255 12.695 ( 5.374 -11.597 -1.073) 12.826 12.938 ( -0.899 -0.223 -7.975) 8.029 13.089 ( -0.998 0.878 -7.890) 8.002 13.155 ( -2.960 -1.576 -10.219) 10.756 13.554 ( -0.771 1.529 2.335) 2.896 13.666 ( -1.927 3.343 2.743) 4.734 13.778 ( 0.041 1.436 -4.450) 4.676 13.973 ( 1.288 -2.763 8.070) 8.626 14.250 ( 2.392 -6.504 5.329) 8.742 14.285 ( 5.523 -2.157 15.256) 16.368 14.943 ( -0.914 5.478 0.470) 5.573 15.615 ( -1.272 0.207 -17.158) 17.206 16.283 ( -7.010 3.949 9.935) 12.784 16.567 ( -4.667 -1.247 -0.694) 4.881 16.791 ( 1.286 6.727 -0.346) 6.857 17.555 ( 0.402 -1.988 -0.061) 2.030 17.951 ( 8.953 -5.324 -2.168) 10.640 ======================= Grid point 46 (31/51) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 5.723 23.192 2.725) 24.042 1.336 ( 4.185 6.818 -9.770) 12.627 1.512 ( -11.561 10.789 1.043) 15.848 1.729 ( -5.994 0.297 -5.917) 8.427 2.151 ( -1.642 -4.595 0.149) 4.882 2.182 ( 6.553 -16.440 -2.359) 17.854 2.469 ( 6.354 0.792 -1.288) 6.532 2.572 ( -2.849 -2.670 2.416) 4.591 2.713 ( 0.700 -0.614 -5.138) 5.221 2.820 ( 14.937 5.529 -3.498) 16.307 2.912 ( 1.000 -4.682 -3.600) 5.991 3.032 ( -6.865 3.285 -1.270) 7.716 3.334 ( 0.550 -1.037 -0.233) 1.196 3.390 ( -4.192 -1.443 -0.789) 4.503 3.483 ( -13.547 1.905 -1.261) 13.738 3.616 ( 4.263 -4.965 -3.232) 7.298 3.772 ( -2.006 -9.432 1.879) 9.824 3.982 ( -0.837 4.636 6.179) 7.770 4.174 ( -2.958 2.544 0.402) 3.922 4.428 ( 4.363 -1.079 8.561) 9.669 4.548 ( -1.270 1.566 2.458) 3.179 4.874 ( -9.604 -10.143 0.685) 13.985 4.945 ( 1.887 2.186 -2.440) 3.781 5.240 ( -0.391 -0.423 -2.913) 2.970 5.400 ( 1.566 5.569 -0.342) 5.795 5.518 ( 5.577 0.841 3.993) 6.911 5.546 ( -3.538 -3.827 -5.559) 7.620 5.598 ( 4.608 -6.905 -0.890) 8.349 5.899 ( -7.978 0.477 0.308) 7.999 6.030 ( -1.351 3.792 -1.238) 4.211 6.250 ( 3.289 -2.845 0.410) 4.367 6.343 ( -1.517 -0.407 4.001) 4.298 6.489 ( -2.692 -5.890 0.068) 6.476 6.573 ( -4.812 -2.048 0.442) 5.248 6.630 ( -2.180 -4.221 1.096) 4.875 7.009 ( -3.857 -0.869 0.186) 3.958 7.099 ( -3.839 -3.311 -0.687) 5.116 7.229 ( 2.516 3.229 -2.916) 5.026 7.372 ( -0.593 5.277 7.656) 9.318 7.520 ( -5.194 -4.234 0.019) 6.702 7.552 ( 10.291 3.609 3.991) 11.613 7.692 ( -0.162 2.430 0.233) 2.447 7.741 ( 1.524 2.241 -1.731) 3.216 7.961 ( -0.390 -4.547 -0.942) 4.660 8.016 ( -1.753 -1.767 -2.356) 3.428 8.222 ( -0.223 -2.604 2.722) 3.773 8.268 ( 1.588 1.137 -2.805) 3.418 8.666 ( 1.345 11.010 3.695) 11.692 8.822 ( 4.763 1.313 -6.025) 7.792 8.953 ( 6.328 4.936 4.464) 9.183 9.191 ( 5.025 3.822 0.585) 6.340 9.247 ( 2.879 1.408 -2.413) 4.012 9.283 ( 4.262 6.465 -1.051) 7.814 9.733 ( 3.393 -1.680 -4.731) 6.059 9.752 ( 0.988 -0.376 -0.147) 1.068 10.004 ( 2.003 5.324 0.611) 5.720 10.093 ( -4.314 2.297 -1.489) 5.109 10.150 ( -2.025 0.736 0.228) 2.167 10.226 ( 0.979 -2.873 -0.065) 3.036 10.400 ( -5.825 -12.157 3.236) 13.863 10.961 ( -1.800 8.662 -0.583) 8.866 10.968 ( 5.765 1.131 1.344) 6.026 11.168 ( -5.617 -5.799 4.898) 9.443 11.259 ( -1.720 -4.638 1.230) 5.097 11.344 ( 0.761 -0.562 -2.179) 2.376 11.530 ( 0.302 4.023 2.295) 4.641 11.609 ( -2.849 -2.458 -4.370) 5.767 11.765 ( -0.751 2.040 1.113) 2.443 11.839 ( 0.988 -1.705 -3.101) 3.674 11.958 ( 0.306 0.029 -6.308) 6.316 12.138 ( 6.799 0.909 -5.133) 8.567 12.335 ( -0.175 -0.747 9.343) 9.374 12.419 ( 1.704 1.695 0.194) 2.411 12.874 ( 1.062 0.116 8.438) 8.505 12.941 ( 5.267 6.456 5.946) 10.236 13.184 ( -5.229 -3.039 -0.501) 6.068 13.359 ( -5.680 -1.933 -0.093) 6.001 13.403 ( -0.856 1.628 1.604) 2.441 13.620 ( 3.009 -4.725 3.383) 6.544 13.652 ( -2.530 -3.815 -1.165) 4.724 14.203 ( 0.697 4.192 -0.431) 4.271 14.383 ( -1.730 -2.268 -19.759) 19.964 14.665 ( 7.268 -0.429 -0.840) 7.329 14.881 ( -5.088 4.511 1.537) 6.971 14.931 ( 2.968 1.147 4.606) 5.598 16.275 ( -0.973 -2.010 -4.163) 4.724 16.615 ( -0.786 -1.492 0.367) 1.726 16.703 ( -4.778 -3.272 0.562) 5.818 17.573 ( 1.206 1.985 -0.747) 2.440 18.205 ( 0.126 0.466 8.369) 8.383 ======================= Grid point 47 (32/51) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -0.000 0.000 -1.657) 1.657 1.522 ( -0.000 0.000 -0.783) 0.783 1.588 ( 0.000 -0.000 7.389) 7.389 1.734 ( 0.000 0.000 -5.119) 5.119 1.877 ( -0.000 0.000 0.986) 0.986 2.000 ( 0.000 -0.000 0.993) 0.993 2.326 ( 0.000 0.000 -7.985) 7.985 2.593 ( 0.000 -0.000 -5.964) 5.964 2.626 ( 0.000 0.000 -6.425) 6.425 2.735 ( -0.000 -0.000 -1.113) 1.113 2.997 ( 0.000 0.000 7.462) 7.462 3.226 ( -0.000 0.000 -2.561) 2.561 3.361 ( -0.000 -0.000 0.144) 0.144 3.377 ( -0.000 -0.000 -0.837) 0.837 3.409 ( 0.000 0.000 -0.059) 0.059 3.476 ( 0.000 0.000 1.205) 1.205 3.662 ( 0.000 0.000 -6.131) 6.131 4.063 ( 0.000 0.000 9.959) 9.959 4.171 ( 0.000 0.000 -2.565) 2.565 4.521 ( -0.000 0.000 1.288) 1.288 4.529 ( 0.000 0.000 10.359) 10.359 4.628 ( 0.000 0.000 2.914) 2.914 4.975 ( 0.000 0.000 -7.344) 7.344 5.241 ( 0.000 0.000 -3.279) 3.279 5.399 ( 0.000 -0.000 -9.573) 9.573 5.552 ( 0.000 0.000 4.145) 4.145 5.574 ( 0.000 0.000 1.316) 1.316 5.650 ( 0.000 0.000 2.814) 2.814 5.741 ( 0.000 -0.000 4.238) 4.238 6.084 ( 0.000 0.000 -3.395) 3.395 6.270 ( 0.000 0.000 2.633) 2.633 6.297 ( 0.000 0.000 -0.908) 0.908 6.335 ( 0.000 0.000 1.310) 1.310 6.525 ( 0.000 0.000 -1.966) 1.966 6.591 ( 0.000 0.000 0.924) 0.924 6.907 ( 0.000 0.000 2.886) 2.886 7.086 ( 0.000 0.000 -4.301) 4.301 7.161 ( -0.000 0.000 -5.585) 5.585 7.413 ( -0.000 0.000 8.871) 8.871 7.473 ( 0.000 0.000 2.812) 2.812 7.724 ( 0.000 0.000 1.199) 1.199 7.763 ( -0.000 0.000 -5.513) 5.513 7.806 ( 0.000 0.000 1.541) 1.541 7.852 ( 0.000 -0.000 0.114) 0.114 7.957 ( 0.000 0.000 -1.504) 1.504 8.145 ( 0.000 0.000 6.294) 6.294 8.345 ( 0.000 0.000 -8.436) 8.436 8.846 ( -0.000 0.000 10.507) 10.507 8.883 ( 0.000 -0.000 -5.361) 5.361 9.122 ( 0.000 0.000 3.647) 3.647 9.179 ( 0.000 -0.000 0.843) 0.843 9.259 ( 0.000 0.000 -0.322) 0.322 9.600 ( 0.000 0.000 -4.346) 4.346 9.706 ( 0.000 -0.000 -2.102) 2.102 9.788 ( 0.000 0.000 -1.072) 1.072 9.827 ( -0.000 0.000 2.637) 2.637 10.162 ( 0.000 0.000 -2.101) 2.101 10.167 ( 0.000 -0.000 3.023) 3.023 10.221 ( 0.000 -0.000 -1.940) 1.940 10.252 ( 0.000 0.000 -0.715) 0.715 11.002 ( 0.000 0.000 1.579) 1.579 11.051 ( -0.000 0.000 -1.088) 1.088 11.055 ( 0.000 -0.000 1.681) 1.681 11.167 ( 0.000 0.000 2.031) 2.031 11.356 ( 0.000 0.000 -2.194) 2.194 11.508 ( -0.000 0.000 -8.078) 8.078 11.587 ( 0.000 -0.000 3.024) 3.024 11.776 ( 0.000 0.000 2.211) 2.211 11.846 ( 0.000 0.000 -2.133) 2.133 11.963 ( 0.000 0.000 -5.490) 5.490 12.253 ( -0.000 -0.000 10.222) 10.222 12.292 ( 0.000 0.000 -4.119) 4.119 12.461 ( 0.000 0.000 -2.671) 2.671 12.877 ( -0.000 0.000 9.884) 9.884 13.027 ( 0.000 0.000 4.382) 4.382 13.162 ( 0.000 0.000 3.227) 3.227 13.249 ( 0.000 -0.000 -2.026) 2.026 13.462 ( 0.000 0.000 -5.200) 5.200 13.540 ( 0.000 -0.000 2.163) 2.163 13.617 ( 0.000 0.000 0.474) 0.474 14.221 ( 0.000 0.000 -1.816) 1.816 14.376 ( 0.000 0.000 -15.349) 15.349 14.740 ( 0.000 -0.000 2.666) 2.666 14.831 ( 0.000 -0.000 -0.370) 0.370 15.009 ( -0.000 0.000 8.445) 8.445 16.250 ( 0.000 0.000 -3.945) 3.945 16.581 ( 0.000 0.000 -0.729) 0.729 16.614 ( 0.000 0.000 0.419) 0.419 17.607 ( 0.000 0.000 -0.714) 0.714 18.200 ( 0.000 0.000 4.890) 4.890 ======================= Grid point 54 (33/51) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.236 21.300 0.000) 21.302 0.927 ( 27.965 18.758 -0.000) 33.674 1.693 ( 4.923 2.451 -0.000) 5.499 1.800 ( -7.007 -9.437 -0.000) 11.754 1.861 ( 3.256 2.771 -0.000) 4.276 2.020 ( -3.243 -1.191 0.000) 3.455 2.322 ( -1.994 7.235 0.000) 7.505 2.425 ( -11.193 2.017 0.000) 11.373 2.676 ( 3.149 -5.150 -0.000) 6.036 2.858 ( -0.610 -1.410 -0.000) 1.536 2.935 ( 2.102 -1.724 -0.000) 2.719 3.102 ( 2.344 3.658 0.000) 4.344 3.359 ( -3.741 0.025 0.000) 3.742 3.459 ( 0.743 4.032 0.000) 4.100 3.621 ( -6.539 -2.863 0.000) 7.138 3.667 ( -1.753 -17.954 -0.000) 18.039 3.930 ( 8.630 6.019 -0.000) 10.522 4.098 ( -5.254 -7.269 -0.000) 8.969 4.135 ( 4.145 -0.629 -0.000) 4.193 4.442 ( 6.499 2.051 -0.000) 6.815 4.536 ( -7.463 -2.413 0.000) 7.844 4.872 ( 4.176 1.740 -0.000) 4.524 5.151 ( -1.891 14.721 0.000) 14.842 5.269 ( -3.472 -5.392 -0.000) 6.413 5.420 ( 2.117 -1.427 -0.000) 2.554 5.595 ( -3.845 -2.238 0.000) 4.449 5.605 ( -6.195 -6.272 -0.000) 8.816 5.979 ( 11.151 0.001 -0.000) 11.151 5.986 ( 2.202 0.790 -0.000) 2.339 6.018 ( 11.080 2.500 -0.000) 11.359 6.148 ( -0.945 -0.325 0.000) 0.999 6.199 ( -14.042 0.785 0.000) 14.064 6.564 ( -2.047 -6.828 -0.000) 7.129 6.627 ( -7.525 -7.484 0.000) 10.613 6.766 ( 3.031 -2.988 -0.000) 4.256 6.897 ( 2.503 7.212 0.000) 7.634 7.003 ( 2.996 -4.986 -0.000) 5.816 7.334 ( 1.892 1.907 0.000) 2.686 7.375 ( 2.826 -3.758 -0.000) 4.702 7.650 ( -1.691 1.367 0.000) 2.174 7.710 ( 2.410 -1.761 -0.000) 2.985 7.717 ( -7.520 -3.825 0.000) 8.436 7.797 ( 1.722 4.673 0.000) 4.980 7.803 ( 3.123 -5.534 -0.000) 6.354 7.923 ( 0.926 -4.236 -0.000) 4.336 8.253 ( 2.684 5.961 0.000) 6.537 8.382 ( -4.578 -12.742 -0.000) 13.540 8.392 ( 2.138 8.428 0.000) 8.695 8.714 ( -0.421 5.979 0.000) 5.993 8.888 ( -2.753 15.881 0.000) 16.118 8.890 ( -2.158 -1.193 0.000) 2.466 8.981 ( 0.947 13.203 0.000) 13.237 9.298 ( 3.125 3.518 0.000) 4.706 9.543 ( -6.409 3.913 0.000) 7.509 9.791 ( 2.670 -1.960 -0.000) 3.312 9.818 ( 1.336 6.280 0.000) 6.421 10.048 ( 1.561 -6.887 -0.000) 7.062 10.132 ( -0.728 -1.777 -0.000) 1.921 10.390 ( 0.184 -10.180 -0.000) 10.181 10.734 ( 2.117 3.349 0.000) 3.962 10.832 ( -3.168 -4.827 -0.000) 5.774 11.022 ( 1.265 7.870 0.000) 7.971 11.282 ( -1.667 -2.769 -0.000) 3.232 11.300 ( -1.053 0.612 0.000) 1.218 11.380 ( 0.988 -7.530 -0.000) 7.595 11.511 ( 3.788 -0.862 -0.000) 3.885 11.636 ( -0.189 1.006 0.000) 1.024 11.684 ( 3.960 -3.465 -0.000) 5.262 11.818 ( -3.559 2.970 0.000) 4.636 11.900 ( -1.319 1.214 0.000) 1.793 11.998 ( -0.927 6.635 0.000) 6.699 12.363 ( 0.155 -0.110 -0.000) 0.190 12.459 ( -6.472 2.493 0.000) 6.935 12.961 ( 0.738 -1.651 -0.000) 1.808 13.063 ( 1.318 -7.314 -0.000) 7.432 13.353 ( 0.038 -2.097 -0.000) 2.097 13.361 ( 1.987 2.704 0.000) 3.356 13.424 ( 4.592 -4.676 -0.000) 6.554 13.806 ( -12.847 1.363 0.000) 12.919 13.845 ( 3.310 1.396 -0.000) 3.592 13.883 ( -0.339 -7.884 -0.000) 7.891 14.136 ( 2.831 2.317 -0.000) 3.658 14.154 ( 0.037 -8.197 -0.000) 8.197 15.009 ( 2.069 0.299 -0.000) 2.091 15.147 ( 0.155 25.021 0.000) 25.022 16.247 ( -0.526 -5.375 -0.000) 5.400 16.570 ( -0.259 -4.592 -0.000) 4.599 16.960 ( 0.763 -1.440 -0.000) 1.630 17.492 ( 1.173 2.154 0.000) 2.453 18.320 ( 0.253 -6.182 -0.000) 6.188 ======================= Grid point 55 (34/51) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -3.384 -6.265 -15.430) 16.993 1.165 ( -0.365 -24.514 -12.779) 27.648 1.911 ( 2.753 2.840 -18.786) 19.198 2.043 ( -4.568 5.576 -3.849) 8.171 2.121 ( 5.899 2.267 -6.704) 9.213 2.284 ( -7.239 11.230 -4.964) 14.254 2.386 ( -4.590 3.194 -4.178) 6.981 2.524 ( 8.805 10.120 -0.750) 13.435 2.701 ( -3.033 3.801 3.119) 5.777 2.943 ( -0.102 0.349 4.899) 4.912 3.032 ( 5.769 -2.835 1.599) 6.624 3.180 ( 2.428 -7.659 2.227) 8.337 3.371 ( -1.364 7.240 -2.741) 7.861 3.441 ( -2.236 -7.674 1.001) 8.056 3.709 ( 0.102 3.400 2.582) 4.271 3.716 ( -0.010 6.028 3.264) 6.855 3.948 ( -1.640 10.946 -0.137) 11.069 4.048 ( -0.108 5.658 1.415) 5.833 4.160 ( 0.691 -4.624 4.600) 6.558 4.241 ( 8.500 2.127 2.447) 9.097 4.455 ( -11.166 -1.239 -0.485) 11.245 4.684 ( 2.862 -7.918 1.104) 8.492 4.855 ( 0.237 -12.905 0.478) 12.916 5.446 ( 1.874 4.042 -3.151) 5.457 5.448 ( -1.754 4.299 -0.320) 4.654 5.641 ( 2.002 8.419 0.021) 8.654 5.853 ( 1.829 3.232 -1.775) 4.116 5.967 ( -5.515 0.760 1.256) 5.707 5.992 ( -2.869 3.369 -1.457) 4.659 6.113 ( 2.840 -7.742 -3.553) 8.979 6.124 ( -8.951 0.552 -1.923) 9.172 6.323 ( 9.737 -3.628 -4.272) 11.235 6.470 ( 3.899 -1.505 5.376) 6.809 6.521 ( -2.518 1.628 7.539) 8.113 6.744 ( 3.218 3.616 1.007) 4.944 6.796 ( -6.705 1.566 1.769) 7.109 6.904 ( 2.257 -7.824 2.132) 8.418 7.134 ( 1.807 -0.637 1.695) 2.558 7.316 ( -1.307 -0.084 2.126) 2.498 7.613 ( 1.738 7.019 0.667) 7.261 7.676 ( -0.600 3.416 -1.387) 3.735 7.723 ( 0.421 1.536 -1.246) 2.022 7.776 ( -4.894 -3.196 0.874) 5.910 7.869 ( 1.465 -0.923 1.963) 2.618 7.975 ( 1.422 3.782 -0.209) 4.046 8.113 ( 0.366 -10.180 2.963) 10.609 8.150 ( 1.356 -5.307 -0.957) 5.560 8.303 ( -1.545 -14.306 0.507) 14.398 8.697 ( 1.683 5.316 -0.313) 5.585 8.865 ( -0.637 -1.261 -8.197) 8.318 8.987 ( -0.126 -5.189 -6.354) 8.205 9.216 ( -2.196 2.769 -3.035) 4.659 9.363 ( -1.172 -4.095 -4.566) 6.245 9.506 ( 3.087 -5.023 -1.275) 6.032 9.721 ( -0.169 0.692 3.044) 3.127 9.880 ( -0.765 -2.085 -6.334) 6.713 10.032 ( 0.182 -0.022 4.184) 4.188 10.317 ( -1.881 11.348 2.191) 11.710 10.413 ( 4.391 6.924 2.696) 8.631 10.645 ( -0.078 0.554 1.637) 1.730 10.821 ( -6.997 -3.967 0.815) 8.084 10.946 ( 1.892 -6.909 -2.400) 7.555 11.054 ( 4.157 -0.756 4.664) 6.293 11.165 ( -0.661 0.764 4.812) 4.917 11.290 ( -0.809 -4.041 5.971) 7.255 11.358 ( 0.351 1.910 6.930) 7.197 11.667 ( 0.169 -0.294 -1.331) 1.373 11.706 ( -0.405 -3.470 -0.875) 3.602 12.095 ( 0.713 5.269 -6.769) 8.607 12.158 ( -0.729 -1.096 -9.568) 9.659 12.182 ( 0.805 -3.838 -9.351) 10.140 12.325 ( 1.578 4.527 -2.912) 5.609 12.442 ( -8.497 -0.961 -2.454) 8.897 12.548 ( 5.662 -1.468 0.138) 5.850 12.784 ( 0.649 -0.044 -4.898) 4.941 13.095 ( -1.208 1.356 11.159) 11.306 13.152 ( 1.582 -3.759 12.616) 13.258 13.587 ( 0.427 1.463 -3.124) 3.476 13.766 ( -0.118 3.245 3.195) 4.556 13.958 ( 0.434 14.317 -6.022) 15.538 14.164 ( -3.079 0.856 5.051) 5.977 14.177 ( 2.044 -2.086 4.314) 5.210 14.402 ( 0.058 -8.933 9.086) 12.742 15.024 ( 0.076 -0.082 -0.138) 0.177 15.152 ( -0.183 -7.138 -9.914) 12.217 16.539 ( 0.022 4.884 -6.405) 8.055 16.692 ( 0.531 9.449 0.314) 9.469 16.880 ( -0.893 0.620 2.915) 3.111 17.489 ( -0.108 -1.284 -1.301) 1.831 17.677 ( 0.339 -13.860 4.113) 14.461 ======================= Grid point 57 (35/51) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 4.213 -19.289 -0.000) 19.744 1.271 ( 7.221 22.058 0.000) 23.210 1.443 ( -3.654 -5.194 -0.000) 6.350 1.777 ( -11.516 4.324 0.000) 12.300 2.123 ( 2.948 1.883 -0.000) 3.498 2.337 ( 30.060 9.715 -0.000) 31.591 2.424 ( 1.488 3.920 0.000) 4.193 2.544 ( -15.996 27.773 0.000) 32.050 2.649 ( -0.524 -3.483 -0.000) 3.522 2.728 ( -4.706 -3.505 0.000) 5.868 2.868 ( 1.345 -5.249 -0.000) 5.419 3.147 ( -2.981 0.879 0.000) 3.108 3.365 ( -0.015 -7.647 -0.000) 7.647 3.388 ( -1.342 -4.335 -0.000) 4.538 3.428 ( 2.328 4.446 0.000) 5.018 3.490 ( -4.187 0.589 0.000) 4.228 3.861 ( -9.961 -0.657 0.000) 9.982 4.141 ( 1.765 2.215 0.000) 2.832 4.296 ( -6.968 -2.852 0.000) 7.529 4.374 ( 13.560 0.548 -0.000) 13.571 4.531 ( 2.953 -4.502 -0.000) 5.384 4.962 ( 1.114 -0.238 -0.000) 1.140 5.112 ( -22.642 4.074 0.000) 23.006 5.176 ( 0.450 -0.328 -0.000) 0.557 5.250 ( -0.087 -10.651 -0.000) 10.652 5.496 ( -0.168 -0.874 -0.000) 0.890 5.547 ( -2.405 7.478 0.000) 7.855 5.737 ( -6.488 7.366 0.000) 9.816 5.997 ( 2.253 -4.034 -0.000) 4.620 6.113 ( 0.923 -1.428 -0.000) 1.700 6.125 ( -8.003 1.876 0.000) 8.220 6.344 ( 4.059 -3.304 -0.000) 5.233 6.434 ( -1.179 -3.997 -0.000) 4.168 6.499 ( 0.610 2.150 0.000) 2.235 6.691 ( -1.468 -4.139 -0.000) 4.391 6.993 ( 2.686 -1.535 -0.000) 3.094 7.120 ( 5.196 -0.948 -0.000) 5.282 7.246 ( -9.953 1.545 0.000) 10.072 7.353 ( 7.942 -6.145 -0.000) 10.041 7.574 ( 2.451 -5.057 -0.000) 5.620 7.622 ( -10.798 -3.244 0.000) 11.275 7.695 ( 0.365 3.182 0.000) 3.203 7.816 ( 2.293 5.497 0.000) 5.956 7.871 ( 4.017 1.226 -0.000) 4.200 7.930 ( -1.381 1.848 0.000) 2.307 8.134 ( 3.205 -8.192 -0.000) 8.797 8.306 ( -1.883 1.426 0.000) 2.362 8.599 ( 5.907 0.434 -0.000) 5.923 8.897 ( 3.148 8.865 0.000) 9.407 8.983 ( 9.997 -0.218 -0.000) 9.999 9.164 ( -0.585 9.264 0.000) 9.282 9.262 ( -0.962 -8.586 -0.000) 8.639 9.269 ( 2.011 11.750 0.000) 11.921 9.553 ( 2.460 0.339 -0.000) 2.484 9.746 ( 0.378 -1.755 -0.000) 1.795 10.015 ( 3.482 3.849 0.000) 5.190 10.055 ( 4.809 0.740 -0.000) 4.866 10.114 ( 4.365 -3.180 -0.000) 5.401 10.211 ( -0.310 -2.444 -0.000) 2.463 10.510 ( -17.203 -3.581 0.000) 17.572 10.868 ( 3.268 2.417 -0.000) 4.065 11.110 ( -1.541 -11.278 -0.000) 11.382 11.163 ( 1.893 1.596 -0.000) 2.476 11.256 ( -0.902 -3.651 -0.000) 3.761 11.275 ( -1.901 -0.768 0.000) 2.051 11.560 ( 4.804 -4.492 -0.000) 6.577 11.653 ( -5.981 3.229 0.000) 6.797 11.707 ( 3.366 2.296 -0.000) 4.075 11.849 ( 1.538 2.855 0.000) 3.243 11.854 ( -2.506 -1.037 0.000) 2.712 12.093 ( -2.989 6.559 0.000) 7.208 12.374 ( 1.631 -0.829 -0.000) 1.830 12.425 ( 0.479 -0.922 -0.000) 1.039 12.922 ( 6.133 -6.364 -0.000) 8.838 13.070 ( 0.043 5.309 0.000) 5.309 13.309 ( -0.846 -1.019 -0.000) 1.324 13.338 ( -1.070 -1.040 0.000) 1.492 13.558 ( -5.667 2.200 0.000) 6.080 13.577 ( -1.609 1.326 0.000) 2.085 13.628 ( -5.929 -4.905 0.000) 7.695 13.994 ( 4.475 4.958 0.000) 6.679 14.169 ( 15.028 -11.332 -0.000) 18.822 14.180 ( 2.479 -2.713 -0.000) 3.675 14.975 ( -4.905 -0.814 0.000) 4.972 15.590 ( -8.755 25.221 0.000) 26.698 16.105 ( 2.118 -8.538 -0.000) 8.797 16.534 ( 2.306 -0.364 -0.000) 2.334 16.823 ( -7.717 -2.576 0.000) 8.136 17.568 ( 1.846 0.864 -0.000) 2.038 18.200 ( 2.865 -8.342 -0.000) 8.820 ======================= Grid point 58 (36/51) ======================= q-point: ( 0.17 -0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 3.438 -11.735 -0.000) 12.228 1.658 ( 13.161 13.089 -0.000) 18.561 1.699 ( -9.677 8.450 0.000) 12.847 1.759 ( -3.008 6.963 0.000) 7.585 1.997 ( -6.863 2.231 0.000) 7.216 2.188 ( -31.036 -8.172 0.000) 32.094 2.395 ( -0.085 -3.517 -0.000) 3.518 2.634 ( -0.718 3.541 0.000) 3.613 2.750 ( 1.437 6.047 0.000) 6.215 2.760 ( 12.407 -14.978 -0.000) 19.449 3.038 ( -0.330 -5.510 -0.000) 5.520 3.055 ( -0.034 15.381 0.000) 15.381 3.311 ( 0.264 -3.195 -0.000) 3.206 3.389 ( -3.141 0.809 0.000) 3.244 3.467 ( 3.500 10.840 0.000) 11.391 3.623 ( -11.922 -0.418 0.000) 11.929 3.630 ( 4.093 6.516 0.000) 7.695 4.136 ( -1.361 -2.567 -0.000) 2.906 4.155 ( -1.714 -3.695 -0.000) 4.073 4.525 ( 5.948 -6.353 -0.000) 8.703 4.530 ( 4.961 0.111 -0.000) 4.962 4.866 ( -10.029 5.984 0.000) 11.678 4.908 ( -2.910 0.090 0.000) 2.912 5.118 ( 1.900 -1.249 -0.000) 2.274 5.265 ( 0.412 6.732 0.000) 6.745 5.607 ( 5.226 4.634 -0.000) 6.985 5.623 ( -3.285 0.362 0.000) 3.305 5.821 ( -3.078 7.409 0.000) 8.023 5.941 ( 0.997 -5.830 -0.000) 5.915 6.046 ( -9.109 8.700 0.000) 12.596 6.189 ( 7.218 1.635 -0.000) 7.401 6.299 ( -1.140 -5.440 -0.000) 5.558 6.304 ( 0.469 1.516 0.000) 1.587 6.538 ( -3.669 1.700 0.000) 4.043 6.621 ( 0.637 -1.914 -0.000) 2.017 6.974 ( 2.565 -0.221 -0.000) 2.575 7.033 ( -4.285 -8.348 -0.000) 9.384 7.143 ( -7.008 6.269 0.000) 9.402 7.319 ( 9.192 -6.835 -0.000) 11.454 7.533 ( 4.915 -7.064 -0.000) 8.606 7.557 ( 1.524 -0.264 -0.000) 1.546 7.793 ( 3.030 1.525 -0.000) 3.392 7.843 ( -5.871 2.040 0.000) 6.215 7.860 ( -3.579 -1.407 0.000) 3.845 8.024 ( 3.797 6.737 0.000) 7.734 8.155 ( 1.010 -1.698 -0.000) 1.975 8.328 ( -1.294 2.134 0.000) 2.495 8.625 ( 5.577 -7.995 -0.000) 9.747 8.966 ( -5.212 -0.652 0.000) 5.252 8.989 ( 3.484 -15.061 -0.000) 15.459 9.217 ( 7.731 2.785 -0.000) 8.218 9.370 ( 3.597 6.837 0.000) 7.725 9.482 ( -2.348 6.687 0.000) 7.087 9.626 ( 4.604 -1.668 -0.000) 4.897 9.730 ( 1.160 -2.022 -0.000) 2.331 10.007 ( -8.381 -4.278 0.000) 9.410 10.057 ( 2.242 -3.990 -0.000) 4.576 10.117 ( -7.327 -0.461 0.000) 7.341 10.170 ( 4.545 -2.915 -0.000) 5.399 10.428 ( 1.259 12.901 0.000) 12.963 10.908 ( -0.253 -2.204 -0.000) 2.219 10.940 ( 5.161 -3.953 -0.000) 6.501 11.150 ( -2.191 -2.479 -0.000) 3.309 11.195 ( 0.457 0.085 -0.000) 0.465 11.253 ( 4.527 -0.516 -0.000) 4.556 11.507 ( 3.489 -8.861 -0.000) 9.524 11.599 ( -9.465 6.625 0.000) 11.553 11.785 ( -0.757 -2.219 -0.000) 2.344 11.826 ( 2.993 2.170 -0.000) 3.697 11.964 ( -1.139 6.340 0.000) 6.442 12.195 ( 1.099 0.654 -0.000) 1.279 12.381 ( 1.572 -1.914 -0.000) 2.477 12.390 ( 0.968 2.381 0.000) 2.571 12.934 ( 7.602 -8.936 -0.000) 11.732 13.156 ( -4.294 1.208 0.000) 4.460 13.276 ( -4.862 1.671 0.000) 5.141 13.289 ( -0.586 0.601 0.000) 0.839 13.369 ( -5.555 2.116 0.000) 5.945 13.517 ( 0.147 0.089 -0.000) 0.171 13.702 ( -0.038 4.950 0.000) 4.950 14.137 ( 2.245 -2.928 -0.000) 3.690 14.184 ( 1.873 1.129 -0.000) 2.187 14.215 ( 14.834 -14.717 -0.000) 20.896 14.861 ( -3.210 1.242 0.000) 3.442 15.764 ( -19.100 18.933 0.000) 26.893 16.047 ( 8.239 -6.911 -0.000) 10.754 16.614 ( -5.177 -2.255 0.000) 5.647 16.650 ( 1.442 5.914 0.000) 6.087 17.588 ( 0.263 -1.013 -0.000) 1.047 18.124 ( 6.133 -7.086 -0.000) 9.371 ======================= Grid point 61 (37/51) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -2.169 23.090 -6.460) 24.074 1.419 ( 20.007 6.544 1.695) 21.118 1.554 ( -6.392 1.055 0.838) 6.532 1.785 ( 1.348 1.306 -1.283) 2.274 1.965 ( -7.544 -7.610 -0.481) 10.726 2.191 ( -2.801 -12.227 -0.707) 12.563 2.584 ( -2.420 -3.117 0.941) 4.056 2.670 ( 4.752 3.152 -2.651) 6.288 2.716 ( -8.535 -3.351 7.181) 11.646 2.867 ( -1.408 -0.250 -1.869) 2.354 2.968 ( 4.275 -12.667 0.324) 13.373 3.077 ( -0.492 8.491 -0.747) 8.538 3.312 ( 0.343 2.795 0.549) 2.869 3.384 ( 6.706 -0.021 -2.123) 7.034 3.434 ( 0.508 -0.643 -0.948) 1.253 3.606 ( -3.742 -10.570 2.019) 11.393 3.774 ( 2.774 4.623 8.874) 10.384 3.850 ( -3.002 -2.664 -8.460) 9.364 4.221 ( 1.067 6.033 -1.476) 6.301 4.307 ( -1.598 -0.572 0.807) 1.879 4.519 ( 0.563 -0.965 0.023) 1.118 4.735 ( -0.109 -12.351 -0.110) 12.352 5.031 ( -0.056 4.750 0.059) 4.750 5.283 ( -0.136 -0.611 -0.444) 0.768 5.411 ( 0.924 5.704 -0.025) 5.778 5.492 ( 0.097 0.369 -0.136) 0.405 5.567 ( 1.796 2.388 2.680) 4.014 5.673 ( -5.431 -6.093 3.262) 8.790 5.817 ( 3.801 -11.548 -3.281) 12.592 6.076 ( 1.335 5.658 -1.777) 6.079 6.206 ( -0.819 -0.374 2.803) 2.944 6.329 ( 0.633 -0.789 -1.321) 1.664 6.385 ( -2.215 -5.379 0.731) 5.863 6.533 ( 1.296 2.483 -0.660) 2.877 6.591 ( -0.714 -2.186 0.303) 2.320 6.952 ( -0.064 -5.232 -0.729) 5.283 7.116 ( 0.575 3.820 1.533) 4.156 7.223 ( -0.326 -0.410 -3.495) 3.535 7.321 ( -1.916 -0.749 -0.997) 2.285 7.484 ( 2.208 -4.773 1.854) 5.576 7.627 ( -2.440 6.841 0.350) 7.271 7.706 ( 3.776 1.148 0.354) 3.963 7.798 ( -2.343 3.770 -2.535) 5.111 7.953 ( 0.998 -3.030 2.707) 4.184 8.021 ( -1.470 -1.056 2.804) 3.337 8.043 ( 0.860 -3.080 -2.442) 4.023 8.491 ( -2.353 8.141 6.978) 10.977 8.576 ( 2.492 -0.160 -9.390) 9.717 8.934 ( 2.890 6.408 3.832) 8.006 8.996 ( -5.388 0.848 -4.530) 7.090 9.197 ( 1.488 -1.793 1.691) 2.879 9.265 ( 0.726 3.987 0.904) 4.152 9.437 ( 2.054 8.235 0.089) 8.488 9.764 ( 0.415 1.709 1.877) 2.572 9.784 ( -4.084 -0.416 2.468) 4.790 9.944 ( 1.322 -3.494 -5.721) 6.832 10.077 ( 1.044 1.772 -1.659) 2.642 10.197 ( -0.984 2.861 -0.399) 3.052 10.234 ( -1.952 2.615 0.567) 3.312 10.301 ( 2.184 -9.389 3.632) 10.301 10.962 ( 0.657 2.413 -2.139) 3.291 10.998 ( 0.195 0.551 0.955) 1.120 11.067 ( 0.843 0.462 0.193) 0.980 11.192 ( -1.942 -3.662 -0.429) 4.167 11.379 ( 0.267 0.772 0.675) 1.060 11.516 ( -0.289 3.157 -1.142) 3.370 11.687 ( 0.619 0.380 2.517) 2.620 11.725 ( -0.383 -2.580 -2.828) 3.847 11.938 ( 0.892 2.865 1.740) 3.469 12.014 ( -0.998 -4.197 -2.534) 5.003 12.114 ( 0.544 -4.148 4.066) 5.834 12.342 ( 0.086 0.366 -0.656) 0.756 12.411 ( -0.124 1.454 -0.359) 1.503 12.780 ( -0.021 2.114 -0.265) 2.131 12.975 ( 1.142 7.719 5.132) 9.339 13.117 ( -0.427 -3.694 -5.413) 6.567 13.286 ( -4.846 2.098 -6.835) 8.637 13.417 ( 3.761 0.396 5.978) 7.074 13.590 ( -0.122 -1.680 -0.758) 1.847 13.608 ( -0.190 -2.983 2.209) 3.717 14.210 ( 0.323 3.945 -1.523) 4.241 14.534 ( -0.521 10.008 -0.349) 10.027 14.740 ( 2.878 -1.164 10.296) 10.754 14.835 ( -3.703 -5.416 -10.107) 12.050 14.959 ( 1.375 -7.805 0.902) 7.976 16.317 ( 0.013 -1.045 0.486) 1.152 16.587 ( -0.544 1.210 -0.442) 1.398 16.657 ( 0.637 -5.274 0.163) 5.315 17.604 ( 0.040 1.374 -0.177) 1.386 18.097 ( -0.079 2.893 -0.165) 2.899 ======================= Grid point 63 (38/51) ======================= q-point: ( 0.17 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -13.238 17.296 0.000) 21.781 1.264 ( -22.244 -7.222 0.000) 23.387 1.368 ( -12.166 -10.994 0.000) 16.397 1.781 ( -5.237 9.862 0.000) 11.166 2.074 ( 0.305 -0.940 -0.000) 0.988 2.176 ( 11.726 -4.513 -0.000) 12.565 2.487 ( 3.911 4.564 0.000) 6.010 2.579 ( -5.809 -4.385 0.000) 7.279 2.741 ( 16.600 -6.844 -0.000) 17.955 2.832 ( 0.366 1.807 0.000) 1.843 2.982 ( -26.426 -4.751 0.000) 26.849 3.045 ( 0.982 3.707 0.000) 3.835 3.280 ( 0.655 1.111 0.000) 1.290 3.317 ( 3.926 1.392 -0.000) 4.165 3.507 ( 0.450 8.445 0.000) 8.457 3.773 ( 0.639 -2.887 -0.000) 2.957 3.886 ( 6.909 9.454 0.000) 11.709 3.929 ( -7.288 -2.335 0.000) 7.653 4.096 ( 1.632 -1.209 -0.000) 2.031 4.532 ( -2.593 -4.732 -0.000) 5.396 4.550 ( 4.775 -1.261 -0.000) 4.939 4.853 ( -0.885 -1.663 -0.000) 1.884 5.028 ( 7.710 13.086 0.000) 15.188 5.197 ( 2.453 1.803 -0.000) 3.044 5.419 ( -3.957 2.562 0.000) 4.714 5.599 ( -2.416 12.959 0.000) 13.182 5.697 ( -1.596 -3.273 -0.000) 3.642 5.792 ( -11.414 -0.284 0.000) 11.418 5.905 ( 4.973 -0.373 -0.000) 4.987 5.995 ( -7.600 8.199 0.000) 11.180 6.201 ( 0.263 -3.926 -0.000) 3.935 6.414 ( 7.680 3.321 -0.000) 8.367 6.441 ( -0.172 -6.010 -0.000) 6.013 6.507 ( 9.853 2.575 -0.000) 10.184 6.627 ( 1.343 1.933 0.000) 2.354 6.872 ( 2.450 -3.392 -0.000) 4.184 7.069 ( 1.340 -3.816 -0.000) 4.045 7.217 ( -1.213 8.234 0.000) 8.322 7.300 ( 6.341 -5.823 -0.000) 8.609 7.567 ( 2.589 3.649 0.000) 4.474 7.637 ( 2.325 3.829 0.000) 4.480 7.745 ( -3.311 -1.566 0.000) 3.663 7.803 ( -3.941 4.067 0.000) 5.663 7.828 ( 5.044 -8.011 -0.000) 9.467 7.999 ( -7.736 -3.239 0.000) 8.386 8.230 ( 9.314 -0.888 -0.000) 9.357 8.297 ( -4.547 2.325 0.000) 5.107 8.529 ( -1.125 -5.662 -0.000) 5.773 8.831 ( -5.877 0.087 0.000) 5.878 8.862 ( 7.564 -7.307 -0.000) 10.517 9.260 ( -15.258 -1.714 0.000) 15.354 9.353 ( -12.208 -5.220 0.000) 13.278 9.376 ( 0.343 -0.275 -0.000) 0.440 9.630 ( 3.128 -3.107 -0.000) 4.409 9.717 ( 1.673 -1.793 -0.000) 2.452 9.925 ( 2.862 -0.255 -0.000) 2.873 9.972 ( -3.913 -2.975 0.000) 4.916 10.128 ( 6.378 4.879 -0.000) 8.030 10.149 ( 2.740 -5.079 -0.000) 5.771 10.695 ( 0.594 10.697 0.000) 10.714 10.813 ( -2.982 -2.350 0.000) 3.797 11.088 ( -2.240 0.726 0.000) 2.354 11.143 ( 10.573 3.067 -0.000) 11.009 11.310 ( 4.433 4.400 -0.000) 6.245 11.330 ( 1.117 -0.353 -0.000) 1.171 11.368 ( 3.129 -9.296 -0.000) 9.809 11.573 ( -2.170 4.325 0.000) 4.839 11.717 ( -1.203 -2.770 -0.000) 3.020 11.905 ( 1.010 1.123 0.000) 1.511 11.974 ( -6.984 0.938 0.000) 7.047 12.115 ( -4.166 -0.030 0.000) 4.166 12.367 ( 0.899 -1.577 -0.000) 1.815 12.599 ( 2.122 3.134 0.000) 3.784 12.809 ( 6.018 -8.619 -0.000) 10.512 13.035 ( -2.515 0.015 0.000) 2.515 13.302 ( 0.212 2.787 0.000) 2.795 13.308 ( 0.971 0.841 -0.000) 1.284 13.363 ( -1.331 2.039 0.000) 2.435 13.635 ( 4.971 5.967 0.000) 7.767 13.782 ( -1.352 4.701 0.000) 4.892 14.081 ( -2.737 -6.022 -0.000) 6.615 14.132 ( 0.529 -2.813 -0.000) 2.863 14.171 ( 11.441 -15.251 -0.000) 19.066 14.924 ( -0.315 5.884 0.000) 5.893 15.585 ( -25.341 8.880 0.000) 26.852 16.134 ( 8.392 -2.562 -0.000) 8.774 16.522 ( 1.167 -1.692 -0.000) 2.056 16.831 ( 1.052 7.598 0.000) 7.671 17.543 ( -1.213 -1.969 -0.000) 2.312 18.183 ( 8.613 -2.567 -0.000) 8.987 ======================= Grid point 70 (39/51) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 2.323 -0.656 -9.392) 9.697 1.539 ( -22.274 29.357 -0.961) 36.864 1.719 ( -2.110 14.441 1.632) 14.685 1.945 ( 8.264 -5.300 -0.594) 9.836 2.017 ( -0.239 7.994 -4.054) 8.967 2.097 ( 4.482 3.656 0.652) 5.821 2.419 ( 13.402 -3.438 0.787) 13.858 2.537 ( -1.616 -3.087 0.599) 3.535 2.712 ( 2.445 4.430 3.530) 6.169 2.811 ( -1.830 -1.142 2.756) 3.500 3.089 ( 2.131 -6.816 -1.290) 7.257 3.279 ( -1.773 6.447 -0.803) 6.735 3.329 ( 2.200 -4.732 4.033) 6.595 3.418 ( -3.019 15.842 3.468) 16.496 3.490 ( -1.913 -1.859 0.331) 2.688 3.585 ( -4.731 -3.135 0.654) 5.713 3.935 ( 0.188 0.133 -1.116) 1.139 4.050 ( 5.762 0.175 -5.887) 8.239 4.095 ( 3.543 3.845 -0.987) 5.321 4.287 ( -2.036 -5.684 -1.724) 6.279 4.486 ( -6.582 -2.344 1.374) 7.120 4.815 ( 2.394 -3.403 -2.366) 4.787 5.019 ( 2.888 -10.389 5.216) 11.978 5.294 ( -1.081 7.286 1.054) 7.441 5.485 ( 2.278 4.355 -5.961) 7.726 5.618 ( -1.368 0.849 -2.796) 3.227 5.816 ( -14.947 3.772 0.903) 15.442 5.849 ( 0.659 2.770 -0.735) 2.940 5.933 ( -2.168 1.156 1.406) 2.830 6.144 ( 2.352 0.332 0.761) 2.495 6.220 ( -0.398 -0.446 3.624) 3.673 6.333 ( 2.388 -0.451 -0.891) 2.588 6.413 ( -2.453 3.036 -2.991) 4.917 6.508 ( 6.758 3.125 0.151) 7.447 6.589 ( -1.042 1.441 3.083) 3.559 6.801 ( 5.582 -6.624 0.719) 8.692 7.022 ( -1.459 -8.265 0.120) 8.393 7.102 ( 2.399 -2.177 2.737) 4.241 7.362 ( 5.040 -1.283 -1.296) 5.360 7.500 ( -7.889 1.994 -1.476) 8.269 7.679 ( -1.828 -2.553 -0.711) 3.220 7.742 ( 5.135 0.543 0.576) 5.196 7.797 ( 0.869 -1.426 2.347) 2.881 7.865 ( 4.016 3.689 2.153) 5.862 7.925 ( -6.552 -2.657 -2.046) 7.360 8.155 ( -2.217 2.822 0.434) 3.615 8.265 ( -0.358 -4.596 -1.175) 4.757 8.498 ( 0.180 -6.090 1.657) 6.314 8.710 ( 6.417 -4.841 -0.844) 8.083 8.972 ( 2.645 5.793 -4.251) 7.657 9.182 ( -8.132 -5.181 -0.015) 9.642 9.283 ( -2.708 2.380 -7.699) 8.501 9.426 ( -2.173 6.808 -4.502) 8.446 9.630 ( 2.067 -5.851 5.722) 8.441 9.692 ( 0.593 -1.399 1.092) 1.871 9.953 ( 0.541 1.415 -1.314) 2.005 9.998 ( 1.441 0.498 0.137) 1.530 10.089 ( -0.748 2.277 2.612) 3.545 10.196 ( 4.474 7.342 0.332) 8.605 10.715 ( -3.847 -4.936 -0.651) 6.292 10.899 ( -2.837 -4.395 -2.087) 5.632 10.963 ( -0.409 3.429 4.289) 5.507 11.052 ( 0.245 -2.001 -3.400) 3.953 11.180 ( 2.807 -5.747 1.971) 6.693 11.229 ( 0.826 -5.536 0.182) 5.600 11.321 ( 1.005 -3.830 2.710) 4.798 11.693 ( 0.137 0.507 -0.927) 1.065 11.800 ( -0.479 -2.263 -1.943) 3.022 11.915 ( 3.055 10.571 4.415) 11.856 12.165 ( -5.254 4.305 8.100) 10.571 12.290 ( 1.821 2.636 0.575) 3.255 12.341 ( 1.545 -2.335 2.390) 3.681 12.418 ( -9.418 -1.466 -0.904) 9.574 12.662 ( 4.719 -4.982 -2.563) 7.325 12.931 ( -0.518 2.915 -12.527) 12.872 13.092 ( 0.167 -0.883 -4.553) 4.640 13.227 ( 7.064 -1.274 -12.403) 14.330 13.588 ( 1.395 0.901 -1.765) 2.424 13.662 ( -2.545 -0.457 2.792) 3.805 13.773 ( -3.097 7.546 -0.251) 8.160 13.980 ( 2.863 -2.319 10.943) 11.547 14.139 ( -3.146 -1.547 4.942) 6.059 14.261 ( 0.245 -4.343 14.431) 15.072 15.023 ( 0.619 -0.063 0.308) 0.694 15.591 ( -0.375 -5.649 -14.618) 15.676 16.331 ( -0.288 11.671 8.056) 14.184 16.560 ( 0.574 5.276 -0.635) 5.345 16.863 ( -0.923 -1.572 -0.649) 1.935 17.533 ( 0.457 -0.587 -0.493) 0.893 17.897 ( 0.494 -10.788 -2.067) 10.996 ======================= Grid point 71 (40/51) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -3.317 7.670 -9.487) 12.643 1.675 ( 15.096 -10.908 -10.875) 21.567 1.958 ( -10.467 15.647 -2.503) 18.991 2.039 ( -1.280 -1.361 0.276) 1.888 2.085 ( -7.023 10.224 2.562) 12.666 2.279 ( -5.385 8.155 1.708) 9.921 2.390 ( -1.345 1.522 -0.791) 2.179 2.642 ( -11.400 -7.814 0.343) 13.825 2.739 ( -0.958 0.396 5.955) 6.045 2.816 ( -0.268 0.803 -10.124) 10.160 3.020 ( 0.598 -2.733 4.304) 5.134 3.204 ( -2.965 -3.208 -0.460) 4.393 3.239 ( 2.800 2.836 4.503) 6.013 3.433 ( -0.360 0.544 1.653) 1.777 3.561 ( 3.689 0.072 0.879) 3.793 3.732 ( 1.586 9.490 1.684) 9.768 3.806 ( -11.350 2.269 0.667) 11.594 4.095 ( -1.654 -3.629 -2.733) 4.835 4.152 ( -2.138 -2.477 1.180) 3.478 4.201 ( 3.417 -0.665 -5.839) 6.798 4.464 ( 7.793 5.239 1.501) 9.509 4.776 ( 5.098 -10.488 1.676) 11.781 4.898 ( 5.072 -6.290 2.151) 8.361 5.415 ( -5.434 7.059 -2.604) 9.281 5.557 ( -11.375 5.665 -2.242) 12.904 5.589 ( -0.932 2.942 -4.109) 5.139 5.729 ( -2.876 12.419 -3.022) 13.101 5.909 ( -2.902 1.861 2.541) 4.283 5.951 ( -3.038 1.271 1.128) 3.481 6.148 ( 2.739 2.460 -0.738) 3.754 6.198 ( 2.674 1.930 -0.407) 3.323 6.350 ( 0.739 -1.861 0.119) 2.006 6.375 ( 0.396 0.985 2.420) 2.643 6.526 ( -0.853 -4.632 1.569) 4.964 6.644 ( -3.123 -3.531 3.360) 5.789 6.840 ( 9.698 -4.215 0.816) 10.606 6.958 ( -2.538 -6.386 0.331) 6.880 7.043 ( -1.855 1.854 1.731) 3.142 7.303 ( -0.387 -0.129 -1.402) 1.460 7.558 ( -1.194 3.727 4.376) 5.871 7.572 ( -2.674 5.942 -0.726) 6.556 7.719 ( 0.878 -3.212 -0.453) 3.360 7.789 ( 0.081 -1.062 -2.543) 2.757 7.918 ( -1.993 0.845 0.373) 2.197 8.005 ( 3.707 -1.021 -0.836) 3.935 8.145 ( 6.289 -5.813 2.081) 8.813 8.252 ( 4.095 -4.622 -1.315) 6.313 8.362 ( 7.232 -6.032 0.199) 9.420 8.684 ( -1.828 -4.839 1.137) 5.296 8.997 ( -0.601 2.559 -6.901) 7.385 9.185 ( 3.526 1.569 -2.284) 4.484 9.267 ( 0.289 1.591 -4.757) 5.025 9.487 ( 4.314 -2.057 -1.756) 5.091 9.583 ( 1.119 -4.869 -0.852) 5.068 9.677 ( 0.687 -1.088 0.863) 1.549 9.958 ( 1.439 -1.630 2.449) 3.275 10.006 ( 1.157 -1.105 -2.834) 3.254 10.175 ( -4.669 6.841 3.217) 8.886 10.333 ( -10.017 -0.230 -0.588) 10.037 10.652 ( -2.467 5.693 0.425) 6.219 10.707 ( 6.792 0.872 -0.086) 6.849 11.028 ( -2.356 1.515 4.241) 5.083 11.055 ( 0.514 0.824 -2.685) 2.855 11.098 ( 3.596 -8.929 -1.506) 9.743 11.202 ( 5.236 -3.585 4.550) 7.808 11.271 ( 1.647 -3.014 3.746) 5.082 11.714 ( 0.074 -1.566 -1.878) 2.447 11.749 ( 2.677 -0.883 -1.357) 3.129 12.061 ( -11.312 3.576 7.121) 13.836 12.173 ( 0.989 7.996 1.165) 8.141 12.248 ( -0.346 0.169 -1.458) 1.508 12.363 ( -0.362 -1.650 4.482) 4.790 12.434 ( 4.535 4.765 2.550) 7.056 12.594 ( 3.870 -9.677 0.693) 10.445 12.969 ( -1.981 2.289 -13.278) 13.618 13.086 ( 0.423 1.010 -9.316) 9.380 13.230 ( -0.381 -6.283 -15.745) 16.957 13.591 ( -3.431 2.287 3.464) 5.385 13.685 ( 0.552 0.660 1.851) 2.041 13.825 ( -4.451 5.119 8.394) 10.793 13.980 ( -0.806 0.252 9.155) 9.194 14.119 ( 4.364 -1.057 5.714) 7.268 14.271 ( 0.373 -1.299 5.436) 5.602 14.971 ( -2.207 2.032 0.558) 3.051 15.470 ( 11.737 -11.362 -7.747) 18.080 16.493 ( -10.107 10.203 2.903) 14.652 16.694 ( -5.550 2.948 -3.785) 7.336 16.774 ( -0.923 3.971 1.822) 4.466 17.537 ( 1.267 -1.575 -0.686) 2.135 17.761 ( 8.774 -9.259 -0.840) 12.784 ======================= Grid point 81 (41/51) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.000 -0.000 -17.330) 17.330 0.841 ( 0.000 -0.000 -17.330) 17.330 1.992 ( 0.000 -0.000 -34.878) 34.878 2.090 ( 0.000 -0.000 -1.239) 1.239 2.090 ( 0.000 -0.000 -1.239) 1.239 2.275 ( 0.000 -0.000 -10.188) 10.188 2.584 ( 0.000 -0.000 -0.400) 0.400 2.663 ( 0.000 -0.000 -0.098) 0.098 2.663 ( 0.000 -0.000 -0.098) 0.098 3.009 ( -0.000 0.000 1.155) 1.155 3.009 ( -0.000 0.000 1.155) 1.155 3.066 ( -0.000 0.000 8.200) 8.200 3.321 ( -0.000 0.000 2.539) 2.539 3.475 ( 0.000 -0.000 -2.396) 2.396 3.751 ( 0.000 -0.000 -3.205) 3.205 3.845 ( -0.000 0.000 15.784) 15.784 4.039 ( -0.000 0.000 1.433) 1.433 4.039 ( -0.000 0.000 1.433) 1.433 4.246 ( -0.000 0.000 4.695) 4.695 4.346 ( -0.000 0.000 1.985) 1.985 4.435 ( 0.000 -0.000 -0.380) 0.380 4.435 ( 0.000 -0.000 -0.380) 0.380 4.720 ( -0.000 0.000 0.497) 0.497 5.485 ( 0.000 -0.000 -1.774) 1.774 5.485 ( 0.000 -0.000 -1.774) 1.774 5.830 ( 0.000 -0.000 -3.072) 3.072 5.928 ( 0.000 -0.000 -3.715) 3.715 5.942 ( -0.000 0.000 0.488) 0.488 5.942 ( -0.000 0.000 0.488) 0.488 6.039 ( 0.000 -0.000 -6.894) 6.894 6.163 ( -0.000 0.000 0.418) 0.418 6.163 ( -0.000 0.000 0.418) 0.418 6.548 ( -0.000 0.000 7.955) 7.955 6.548 ( -0.000 0.000 7.955) 7.955 6.720 ( 0.000 -0.000 -9.224) 9.224 6.818 ( -0.000 0.000 1.276) 1.276 6.818 ( -0.000 0.000 1.276) 1.276 7.133 ( -0.000 0.000 1.775) 1.775 7.331 ( -0.000 0.000 3.189) 3.189 7.706 ( 0.000 -0.000 -2.849) 2.849 7.734 ( -0.000 0.000 0.832) 0.832 7.734 ( -0.000 0.000 0.832) 0.832 7.822 ( -0.000 0.000 1.445) 1.445 7.854 ( -0.000 0.000 3.608) 3.608 7.901 ( -0.000 0.000 4.895) 4.895 8.057 ( -0.000 0.000 0.994) 0.994 8.075 ( 0.000 -0.000 -3.031) 3.031 8.075 ( 0.000 -0.000 -3.031) 3.031 8.842 ( 0.000 -0.000 -9.038) 9.038 8.842 ( 0.000 -0.000 -9.038) 9.038 8.872 ( -0.000 0.000 3.985) 3.985 9.260 ( 0.000 -0.000 -6.056) 6.056 9.260 ( 0.000 -0.000 -6.056) 6.056 9.481 ( -0.000 0.000 1.717) 1.717 9.731 ( -0.000 0.000 3.797) 3.797 9.860 ( 0.000 -0.000 -6.439) 6.439 10.031 ( -0.000 0.000 4.220) 4.220 10.419 ( -0.000 0.000 6.301) 6.301 10.585 ( 0.000 -0.000 -2.224) 2.224 10.715 ( -0.000 0.000 2.658) 2.658 10.738 ( 0.000 -0.000 -0.286) 0.286 10.738 ( 0.000 -0.000 -0.286) 0.286 11.156 ( -0.000 0.000 4.372) 4.372 11.170 ( -0.000 0.000 4.087) 4.087 11.170 ( -0.000 0.000 4.087) 4.087 11.391 ( -0.000 0.000 9.820) 9.820 11.663 ( 0.000 -0.000 -1.312) 1.312 11.663 ( 0.000 -0.000 -1.312) 1.312 12.132 ( 0.000 -0.000 -11.012) 11.012 12.132 ( 0.000 -0.000 -11.012) 11.012 12.160 ( 0.000 -0.000 -5.315) 5.315 12.427 ( 0.000 -0.000 -4.655) 4.655 12.427 ( 0.000 -0.000 -4.655) 4.655 12.503 ( 0.000 -0.000 -0.103) 0.103 12.782 ( 0.000 -0.000 -3.880) 3.880 13.112 ( -0.000 0.000 12.848) 12.848 13.112 ( -0.000 0.000 12.848) 12.848 13.602 ( 0.000 -0.000 -5.630) 5.630 13.798 ( -0.000 0.000 4.031) 4.031 14.148 ( -0.000 0.000 8.880) 8.880 14.148 ( -0.000 0.000 8.880) 8.880 14.188 ( 0.000 -0.000 -9.754) 9.754 14.305 ( -0.000 0.000 1.662) 1.662 15.023 ( -0.000 0.000 0.071) 0.071 15.023 ( -0.000 0.000 0.071) 0.071 16.592 ( 0.000 -0.000 -7.921) 7.921 16.842 ( -0.000 0.000 0.653) 0.653 16.893 ( -0.000 0.000 3.130) 3.130 17.474 ( 0.000 -0.000 -1.398) 1.398 17.474 ( 0.000 -0.000 -1.398) 1.398 ======================= Grid point 82 (42/51) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -7.372 2.514 0.000) 7.789 1.191 ( 0.254 23.534 0.000) 23.535 1.335 ( 24.755 3.328 -0.000) 24.978 1.954 ( 1.755 5.851 0.000) 6.109 1.962 ( -5.721 1.482 0.000) 5.909 2.012 ( -0.200 0.899 0.000) 0.921 2.457 ( -4.807 6.217 0.000) 7.859 2.599 ( 4.837 -2.416 -0.000) 5.407 2.763 ( 4.801 -15.526 -0.000) 16.251 2.817 ( -9.104 27.149 0.000) 28.635 2.820 ( -3.156 -2.274 0.000) 3.890 3.138 ( 3.990 0.003 -0.000) 3.990 3.331 ( 2.807 -4.892 -0.000) 5.640 3.359 ( 1.617 -2.181 -0.000) 2.715 3.560 ( -11.315 -0.493 0.000) 11.325 3.582 ( -1.600 -0.027 0.000) 1.600 3.979 ( -1.334 -3.875 -0.000) 4.098 4.079 ( 10.983 6.004 -0.000) 12.517 4.109 ( 3.454 -1.624 -0.000) 3.817 4.457 ( -7.636 -4.818 0.000) 9.029 4.467 ( 0.650 -0.085 -0.000) 0.655 4.885 ( 4.519 0.132 -0.000) 4.520 5.188 ( 0.349 -6.881 -0.000) 6.889 5.214 ( 2.518 -6.657 -0.000) 7.118 5.427 ( -2.701 9.037 0.000) 9.433 5.577 ( -6.502 0.280 0.000) 6.508 5.676 ( -8.673 9.477 0.000) 12.846 5.941 ( -7.459 -3.970 0.000) 8.449 5.941 ( 0.454 -5.052 0.000) 5.073 6.086 ( 19.181 5.516 -0.000) 19.959 6.136 ( -2.453 0.276 0.000) 2.469 6.287 ( -7.112 5.998 0.000) 9.303 6.446 ( 0.093 -5.281 -0.000) 5.282 6.480 ( -1.081 -4.179 -0.000) 4.316 6.682 ( 2.374 -5.405 -0.000) 5.903 6.892 ( 5.341 -4.547 -0.000) 7.015 7.019 ( 0.941 3.683 0.000) 3.801 7.286 ( 1.454 -8.846 -0.000) 8.964 7.348 ( 2.751 0.927 -0.000) 2.903 7.614 ( -8.754 -5.720 0.000) 10.457 7.693 ( 7.241 0.269 -0.000) 7.246 7.712 ( -1.655 3.382 0.000) 3.765 7.753 ( 6.227 1.701 -0.000) 6.455 7.824 ( -3.129 -3.572 -0.000) 4.748 7.930 ( -2.525 4.848 0.000) 5.466 8.160 ( -4.235 -7.225 -0.000) 8.375 8.326 ( 0.190 0.650 0.000) 0.677 8.507 ( 2.555 2.732 0.000) 3.741 8.833 ( 3.797 -4.444 -0.000) 5.846 8.850 ( 1.680 7.484 0.000) 7.670 9.226 ( -4.731 10.512 0.000) 11.527 9.249 ( -0.593 17.419 0.000) 17.429 9.297 ( -4.008 -3.695 0.000) 5.451 9.571 ( -3.220 -1.064 0.000) 3.391 9.721 ( 2.008 -3.060 -0.000) 3.660 9.960 ( 1.593 4.797 0.000) 5.054 9.963 ( 3.672 -0.585 -0.000) 3.719 10.073 ( -1.210 -3.731 -0.000) 3.922 10.200 ( 1.822 -6.524 -0.000) 6.774 10.773 ( -5.581 -1.536 0.000) 5.789 10.814 ( 1.846 4.302 0.000) 4.681 11.117 ( 2.060 0.844 -0.000) 2.226 11.147 ( -3.127 -10.586 -0.000) 11.038 11.245 ( 0.861 -4.397 -0.000) 4.481 11.312 ( -1.427 -0.841 0.000) 1.657 11.437 ( 6.471 -6.055 -0.000) 8.862 11.654 ( 3.584 3.456 -0.000) 4.979 11.679 ( -0.559 2.264 0.000) 2.332 11.900 ( -1.560 -1.245 0.000) 1.996 11.914 ( -5.373 5.489 0.000) 7.681 12.152 ( 0.404 7.658 0.000) 7.668 12.352 ( 0.288 -1.105 -0.000) 1.142 12.472 ( -7.691 -1.212 0.000) 7.786 12.818 ( 4.363 -9.416 -0.000) 10.377 13.056 ( 1.440 4.570 0.000) 4.791 13.318 ( 0.016 -1.141 -0.000) 1.141 13.345 ( 0.669 -1.342 -0.000) 1.499 13.438 ( 6.067 3.149 -0.000) 6.835 13.737 ( -0.406 -6.482 -0.000) 6.495 13.794 ( -7.108 -0.414 0.000) 7.120 13.946 ( -1.577 6.263 0.000) 6.458 13.969 ( 0.103 -9.623 -0.000) 9.623 14.134 ( 1.686 -2.203 -0.000) 2.774 15.016 ( 1.665 0.314 -0.000) 1.694 15.680 ( 0.128 26.552 0.000) 26.552 16.091 ( -0.987 -10.786 -0.000) 10.831 16.506 ( 0.288 -0.582 -0.000) 0.650 16.920 ( -0.350 -2.296 -0.000) 2.323 17.529 ( 1.118 1.263 0.000) 1.687 18.158 ( 0.583 -9.624 -0.000) 9.642 ======================= Grid point 83 (43/51) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -18.257 10.953 0.000) 21.290 1.517 ( 1.506 12.692 0.000) 12.781 1.705 ( 3.536 19.094 0.000) 19.419 1.913 ( -9.571 8.230 0.000) 12.623 2.147 ( -2.253 1.040 0.000) 2.481 2.312 ( 18.701 -15.975 -0.000) 24.596 2.448 ( -3.875 -2.610 0.000) 4.672 2.631 ( -2.020 1.599 0.000) 2.576 2.713 ( 4.986 -0.001 -0.000) 4.986 2.729 ( 1.157 5.574 0.000) 5.693 3.062 ( -12.982 12.320 0.000) 17.898 3.085 ( -3.524 -6.021 -0.000) 6.977 3.307 ( 0.433 -3.725 -0.000) 3.750 3.383 ( 1.982 11.286 0.000) 11.459 3.468 ( -3.336 -2.102 0.000) 3.943 3.535 ( 3.673 3.911 0.000) 5.365 3.879 ( -9.028 -0.071 0.000) 9.028 4.142 ( 1.445 -0.625 -0.000) 1.574 4.219 ( -4.994 -3.973 0.000) 6.382 4.354 ( 10.035 -3.450 -0.000) 10.612 4.416 ( 4.807 -4.398 -0.000) 6.515 4.941 ( 1.164 -1.878 -0.000) 2.209 4.984 ( 1.044 -10.782 -0.000) 10.832 5.266 ( -1.426 7.371 0.000) 7.507 5.303 ( -20.617 12.712 0.000) 24.221 5.529 ( 0.146 3.965 0.000) 3.967 5.695 ( -1.458 6.207 0.000) 6.376 5.879 ( -3.683 4.916 0.000) 6.143 5.900 ( 3.541 -4.580 -0.000) 5.789 6.113 ( -0.031 0.964 0.000) 0.965 6.161 ( -2.549 2.815 0.000) 3.797 6.333 ( -1.658 -5.360 -0.000) 5.611 6.342 ( -4.144 4.163 0.000) 5.874 6.578 ( 2.927 -6.668 -0.000) 7.282 6.599 ( -0.697 5.427 0.000) 5.472 6.971 ( 0.729 -0.096 -0.000) 0.735 7.071 ( 1.399 -4.379 -0.000) 4.597 7.120 ( 10.511 -14.573 -0.000) 17.968 7.320 ( -9.921 4.045 0.000) 10.714 7.491 ( 4.896 -1.431 -0.000) 5.101 7.521 ( -6.551 -5.303 0.000) 8.428 7.767 ( -0.778 3.392 0.000) 3.480 7.839 ( 2.835 -3.371 -0.000) 4.405 7.913 ( 0.331 1.899 0.000) 1.928 8.001 ( 6.209 0.874 -0.000) 6.270 8.093 ( -0.452 5.548 0.000) 5.566 8.305 ( 2.350 -1.132 -0.000) 2.608 8.526 ( 3.643 -7.023 -0.000) 7.912 8.901 ( 7.409 -12.353 -0.000) 14.404 9.057 ( -2.192 6.539 0.000) 6.896 9.079 ( 1.600 -2.889 -0.000) 3.302 9.285 ( 0.016 6.205 0.000) 6.205 9.532 ( 3.808 -3.458 -0.000) 5.144 9.542 ( -1.395 11.033 0.000) 11.121 9.705 ( 1.513 -2.299 -0.000) 2.752 10.005 ( 2.447 -4.725 -0.000) 5.321 10.049 ( 0.317 0.843 0.000) 0.900 10.067 ( 4.394 -0.796 -0.000) 4.466 10.301 ( 1.722 6.879 0.000) 7.091 10.490 ( -13.896 2.776 0.000) 14.170 10.878 ( 0.705 -10.592 -0.000) 10.615 10.917 ( -0.185 2.225 0.000) 2.233 11.140 ( 3.046 -2.174 -0.000) 3.742 11.195 ( 0.420 -2.167 -0.000) 2.207 11.215 ( -1.051 -4.119 -0.000) 4.251 11.408 ( 6.072 -9.707 -0.000) 11.450 11.755 ( 3.272 1.772 -0.000) 3.721 11.813 ( -1.754 -2.838 -0.000) 3.336 11.814 ( -10.200 8.963 0.000) 13.578 11.942 ( 2.953 7.218 0.000) 7.799 12.200 ( -3.461 3.716 0.000) 5.078 12.343 ( 1.870 -2.125 -0.000) 2.831 12.389 ( 0.125 -1.948 -0.000) 1.952 12.773 ( 7.725 -8.405 -0.000) 11.416 13.200 ( -1.086 6.517 0.000) 6.607 13.305 ( -0.734 0.662 0.000) 0.989 13.346 ( -1.760 2.142 0.000) 2.772 13.548 ( -3.316 -2.942 0.000) 4.433 13.578 ( -9.603 -0.507 0.000) 9.616 13.655 ( 2.326 5.714 0.000) 6.170 13.935 ( 12.015 -11.176 -0.000) 16.409 14.076 ( 2.764 -0.932 -0.000) 2.917 14.138 ( 2.569 3.005 0.000) 3.954 14.956 ( -5.322 -0.752 0.000) 5.375 15.873 ( 7.751 -14.025 -0.000) 16.025 16.082 ( -11.240 22.077 0.000) 24.774 16.596 ( 2.178 6.216 0.000) 6.586 16.770 ( -7.651 -2.346 0.000) 8.003 17.569 ( 1.541 -0.709 -0.000) 1.696 18.000 ( 5.505 -10.968 -0.000) 12.272 ======================= Grid point 86 (44/51) ======================= q-point: ( 0.25 -0.25 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -13.268 22.882 0.000) 26.450 1.710 ( -20.221 -3.863 0.000) 20.586 1.890 ( -19.077 -2.556 0.000) 19.248 1.908 ( -5.950 8.831 0.000) 10.648 2.005 ( -7.040 1.234 0.000) 7.148 2.104 ( -4.207 2.023 0.000) 4.668 2.340 ( 16.793 -20.432 -0.000) 26.448 2.415 ( 2.607 6.324 0.000) 6.840 2.681 ( -1.959 -0.784 0.000) 2.110 2.839 ( -2.285 -0.832 0.000) 2.432 3.001 ( 2.528 5.495 0.000) 6.048 3.249 ( 2.718 -1.884 -0.000) 3.307 3.251 ( 1.045 5.571 0.000) 5.668 3.421 ( -2.821 0.933 0.000) 2.971 3.542 ( -12.628 -4.296 0.000) 13.339 3.693 ( 6.467 -2.482 -0.000) 6.927 3.763 ( 4.718 12.553 0.000) 13.410 4.056 ( -3.404 -3.504 -0.000) 4.885 4.104 ( -3.516 0.443 0.000) 3.543 4.429 ( 7.022 -3.097 -0.000) 7.675 4.554 ( 1.452 -0.905 -0.000) 1.711 4.873 ( 7.305 -1.222 -0.000) 7.407 4.884 ( -1.544 -1.957 -0.000) 2.493 5.231 ( -7.281 6.207 0.000) 9.568 5.491 ( -3.399 10.292 0.000) 10.839 5.681 ( -5.972 12.043 0.000) 13.442 5.687 ( 3.586 1.437 -0.000) 3.863 5.819 ( 1.243 -4.605 -0.000) 4.770 5.916 ( -0.837 2.258 0.000) 2.408 6.197 ( 0.836 -2.842 -0.000) 2.962 6.251 ( -14.531 3.483 0.000) 14.943 6.268 ( 5.231 4.056 -0.000) 6.619 6.365 ( 3.719 6.101 0.000) 7.145 6.500 ( -4.919 -4.448 0.000) 6.632 6.568 ( 5.171 -2.924 -0.000) 5.940 6.855 ( -1.135 -8.874 -0.000) 8.946 7.003 ( 5.175 2.333 -0.000) 5.677 7.117 ( 8.891 -8.060 -0.000) 12.000 7.273 ( -3.896 5.915 0.000) 7.083 7.515 ( 2.471 4.485 0.000) 5.120 7.595 ( 2.494 2.795 0.000) 3.746 7.773 ( -0.429 -2.528 -0.000) 2.564 7.820 ( 3.629 -4.405 -0.000) 5.707 7.834 ( -5.077 -1.442 0.000) 5.278 8.067 ( 1.547 -2.549 -0.000) 2.982 8.175 ( -2.931 1.443 0.000) 3.267 8.330 ( 1.293 -2.193 -0.000) 2.546 8.494 ( 4.526 -3.032 -0.000) 5.447 8.704 ( 6.687 -8.669 -0.000) 10.949 8.977 ( -8.708 1.746 0.000) 8.881 9.281 ( 8.228 1.254 -0.000) 8.323 9.461 ( -1.862 3.074 0.000) 3.594 9.532 ( 6.630 -6.457 -0.000) 9.254 9.547 ( -7.436 -2.121 0.000) 7.733 9.688 ( 1.205 -1.835 -0.000) 2.196 9.974 ( -8.272 1.158 0.000) 8.352 9.976 ( 2.696 -3.028 -0.000) 4.054 10.090 ( 2.548 -3.876 -0.000) 4.639 10.129 ( -6.557 2.168 0.000) 6.906 10.671 ( 2.079 8.569 0.000) 8.818 10.885 ( -3.867 0.179 0.000) 3.871 10.927 ( 10.320 3.189 -0.000) 10.801 11.104 ( 0.012 -1.556 -0.000) 1.556 11.225 ( 3.263 2.601 -0.000) 4.173 11.248 ( 5.488 -0.216 -0.000) 5.492 11.286 ( 4.918 -12.107 -0.000) 13.068 11.720 ( -10.286 5.259 0.000) 11.553 11.734 ( -0.559 -2.271 -0.000) 2.338 11.858 ( 3.409 0.690 -0.000) 3.478 12.120 ( -6.796 3.939 0.000) 7.855 12.161 ( -0.272 0.714 0.000) 0.764 12.338 ( 1.863 -1.922 -0.000) 2.676 12.490 ( 6.720 6.009 -0.000) 9.015 12.698 ( 5.395 -13.206 -0.000) 14.266 13.178 ( -9.634 1.342 0.000) 9.727 13.305 ( -0.664 0.736 0.000) 0.991 13.331 ( -3.976 2.826 0.000) 4.879 13.409 ( -2.816 2.095 0.000) 3.510 13.551 ( 3.165 3.391 0.000) 4.638 13.797 ( 0.265 3.650 0.000) 3.660 13.936 ( 11.232 -12.107 -0.000) 16.515 14.081 ( 2.275 -1.437 -0.000) 2.691 14.160 ( -3.282 -4.077 -0.000) 5.234 14.937 ( -0.804 5.540 0.000) 5.598 15.891 ( 14.994 -7.645 -0.000) 16.830 16.080 ( -22.198 11.255 0.000) 24.888 16.574 ( -5.919 -1.323 0.000) 6.065 16.799 ( 1.942 7.193 0.000) 7.450 17.556 ( -0.018 -1.794 -0.000) 1.794 17.986 ( 10.367 -5.572 -0.000) 11.769 ======================= Grid point 88 (45/51) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -0.000 0.000 0.000) 0.000 1.534 ( 0.000 -0.000 -0.915) 0.915 1.534 ( 0.000 0.000 0.915) 0.915 1.837 ( 0.000 -0.000 -3.509) 3.509 1.837 ( -0.000 0.000 3.509) 3.509 1.958 ( 0.000 -0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 -0.000 0.000) 0.000 2.716 ( -0.000 -0.000 -3.746) 3.746 2.716 ( -0.000 0.000 3.746) 3.746 2.862 ( 0.000 -0.000 0.000) 0.000 3.260 ( -0.000 0.000 0.000) 0.000 3.358 ( -0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 -2.414) 2.414 3.441 ( 0.000 0.000 2.414) 2.414 3.827 ( 0.000 -0.000 -9.302) 9.302 3.827 ( 0.000 0.000 9.302) 9.302 4.300 ( 0.000 0.000 -8.895) 8.895 4.300 ( -0.000 0.000 8.895) 8.895 4.500 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 5.546 ( 0.000 0.000 0.000) 0.000 5.603 ( 0.000 -0.000 -7.974) 7.974 5.603 ( 0.000 -0.000 7.974) 7.974 5.620 ( -0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.219 ( 0.000 0.000 0.000) 0.000 6.315 ( 0.000 0.000 -0.689) 0.689 6.315 ( 0.000 0.000 0.689) 0.689 6.563 ( 0.000 0.000 -1.500) 1.500 6.563 ( 0.000 0.000 1.500) 1.500 6.874 ( 0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 -7.729) 7.729 7.223 ( -0.000 0.000 7.729) 7.729 7.239 ( -0.000 -0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.708 ( -0.000 0.000 0.000) 0.000 7.785 ( 0.000 -0.000 0.000) 0.000 7.846 ( -0.000 0.000 -2.226) 2.226 7.846 ( 0.000 0.000 2.226) 2.226 8.012 ( 0.000 0.000 -4.616) 4.616 8.012 ( 0.000 0.000 4.616) 4.616 8.566 ( 0.000 0.000 -0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 9.014 ( -0.000 0.000 -5.777) 5.777 9.014 ( 0.000 0.000 5.777) 5.777 9.158 ( 0.000 -0.000 0.000) 0.000 9.278 ( -0.000 0.000 0.000) 0.000 9.649 ( 0.000 0.000 0.000) 0.000 9.762 ( -0.000 -0.000 -2.876) 2.876 9.762 ( -0.000 0.000 2.876) 2.876 9.805 ( 0.000 0.000 0.000) 0.000 10.130 ( 0.000 -0.000 0.000) 0.000 10.219 ( 0.000 0.000 -2.100) 2.100 10.219 ( 0.000 0.000 2.100) 2.100 10.261 ( -0.000 0.000 0.000) 0.000 11.008 ( 0.000 0.000 -1.873) 1.873 11.008 ( -0.000 0.000 1.873) 1.873 11.067 ( 0.000 0.000 0.000) 0.000 11.137 ( 0.000 0.000 0.000) 0.000 11.386 ( 0.000 0.000 0.000) 0.000 11.550 ( 0.000 -0.000 -0.000) 0.000 11.691 ( 0.000 0.000 -6.256) 6.256 11.691 ( 0.000 0.000 6.256) 6.256 11.975 ( 0.000 0.000 -10.760) 10.760 11.975 ( 0.000 0.000 10.760) 10.760 12.065 ( 0.000 -0.000 0.000) 0.000 12.346 ( 0.000 0.000 0.000) 0.000 12.426 ( 0.000 0.000 0.000) 0.000 12.804 ( 0.000 0.000 0.000) 0.000 13.063 ( 0.000 0.000 -4.881) 4.881 13.063 ( 0.000 0.000 4.881) 4.881 13.311 ( 0.000 0.000 0.000) 0.000 13.445 ( 0.000 0.000 0.000) 0.000 13.561 ( -0.000 0.000 -3.896) 3.896 13.561 ( 0.000 0.000 3.896) 3.896 14.261 ( 0.000 0.000 0.000) 0.000 14.701 ( 0.000 -0.000 0.000) 0.000 14.740 ( 0.000 0.000 -15.259) 15.259 14.740 ( 0.000 -0.000 15.259) 15.259 14.834 ( -0.000 0.000 0.000) 0.000 16.306 ( 0.000 0.000 0.000) 0.000 16.600 ( 0.000 0.000 -0.820) 0.820 16.600 ( 0.000 0.000 0.820) 0.820 17.618 ( 0.000 0.000 0.000) 0.000 18.128 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 96 (46/51) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -3.764 -3.911 -11.263) 12.503 1.432 ( 1.999 -20.569 -10.308) 23.094 2.028 ( 0.069 7.715 0.033) 7.715 2.086 ( 0.408 3.137 -1.002) 3.319 2.270 ( 1.085 11.657 -2.144) 11.902 2.339 ( -11.423 26.580 0.257) 28.932 2.458 ( -2.461 0.137 -0.187) 2.472 2.547 ( 12.933 7.803 0.733) 15.123 2.798 ( -2.066 0.295 2.625) 3.354 2.818 ( 2.612 3.810 -5.910) 7.501 2.969 ( 0.871 -3.863 0.340) 3.974 3.145 ( 1.262 -10.422 1.062) 10.552 3.377 ( 5.317 0.874 2.994) 6.164 3.386 ( -5.541 -3.816 2.164) 7.068 3.547 ( -1.053 0.402 4.445) 4.586 3.723 ( -1.295 10.445 0.578) 10.540 3.981 ( 1.774 5.364 0.748) 5.699 4.056 ( 2.003 0.570 -3.172) 3.795 4.144 ( -1.130 -5.353 -2.167) 5.885 4.205 ( 3.532 3.920 -0.299) 5.285 4.433 ( -10.719 -2.597 2.750) 11.367 4.656 ( 4.957 -12.822 1.962) 13.886 4.832 ( 0.206 -7.696 0.806) 7.741 5.494 ( -2.196 9.459 -3.144) 10.206 5.570 ( 2.697 2.799 -7.531) 8.475 5.667 ( 1.590 6.708 -2.014) 7.182 5.865 ( 0.898 4.444 1.264) 4.707 5.917 ( -7.557 2.943 2.600) 8.517 6.029 ( 3.938 4.125 -1.772) 5.972 6.149 ( -4.715 -1.902 0.098) 5.085 6.171 ( -3.274 -2.547 -1.640) 4.461 6.338 ( 1.063 0.899 3.586) 3.846 6.372 ( -1.155 -1.151 4.580) 4.862 6.438 ( 8.621 -16.151 -2.394) 18.464 6.697 ( 3.415 6.166 2.480) 7.472 6.749 ( -7.732 4.333 1.817) 9.048 6.906 ( 4.720 -0.626 -0.681) 4.810 7.093 ( 0.439 -0.930 1.910) 2.169 7.302 ( -0.213 -2.480 -0.808) 2.617 7.596 ( -2.601 2.903 0.978) 4.018 7.672 ( -3.153 6.396 1.597) 7.308 7.725 ( 9.449 -0.697 1.923) 9.668 7.793 ( 0.237 -0.365 -3.397) 3.425 7.843 ( -7.242 -4.133 0.404) 8.348 7.966 ( 1.904 5.082 0.784) 5.483 8.066 ( 0.568 -12.587 1.003) 12.640 8.179 ( 0.151 -3.842 -1.520) 4.134 8.300 ( -0.657 -11.517 -0.167) 11.537 8.696 ( 2.210 4.982 0.148) 5.452 9.030 ( -2.722 -2.178 -4.789) 5.923 9.120 ( -0.147 -2.689 -5.321) 5.963 9.307 ( 0.502 1.988 -2.170) 2.985 9.454 ( -2.668 -1.836 -3.640) 4.872 9.531 ( 2.493 -2.518 -3.049) 4.674 9.669 ( 0.065 -0.630 1.578) 1.700 9.944 ( 0.138 -0.494 3.076) 3.119 9.992 ( -0.124 -1.590 -2.867) 3.280 10.241 ( -1.272 8.118 2.761) 8.669 10.389 ( 4.246 10.661 -0.157) 11.476 10.612 ( -0.262 -1.730 1.048) 2.040 10.826 ( -8.827 -3.681 -1.129) 9.630 10.958 ( 7.046 -10.592 0.469) 12.730 11.041 ( 0.022 2.280 0.651) 2.371 11.068 ( -0.292 0.892 1.471) 1.745 11.158 ( -0.488 -2.817 4.131) 5.024 11.252 ( 0.291 -2.398 3.501) 4.253 11.696 ( 0.526 -0.143 -1.410) 1.512 11.735 ( -0.617 -3.417 -1.738) 3.883 12.125 ( 2.870 8.642 4.362) 10.097 12.222 ( -1.790 1.015 3.109) 3.729 12.276 ( -0.921 -2.968 0.605) 3.166 12.361 ( 2.034 4.328 2.461) 5.378 12.403 ( -6.446 -0.133 1.725) 6.674 12.530 ( 3.436 -6.918 4.117) 8.753 12.996 ( -0.028 3.599 -13.926) 14.383 13.097 ( -1.604 0.452 -12.342) 12.454 13.177 ( 3.006 -3.683 -14.969) 15.706 13.641 ( 1.362 3.692 -0.725) 4.001 13.665 ( -1.134 0.506 6.376) 6.495 13.887 ( 0.769 0.890 13.075) 13.128 13.955 ( -0.816 -3.207 12.359) 12.794 14.153 ( -1.841 10.201 -2.718) 10.716 14.239 ( 1.142 0.610 5.261) 5.418 15.019 ( -0.005 -0.294 0.408) 0.503 15.302 ( -0.131 -19.148 -4.183) 19.600 16.605 ( -0.028 11.534 0.448) 11.543 16.718 ( 0.703 9.352 -2.021) 9.594 16.840 ( -0.911 -0.615 0.133) 1.107 17.514 ( 0.168 -1.003 -0.892) 1.353 17.655 ( 0.144 -11.844 -0.721) 11.867 ======================= Grid point 108 (47/51) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -1.853 0.478 0.000) 1.914 1.566 ( -16.140 33.350 0.000) 37.050 1.664 ( -0.056 21.832 0.000) 21.832 1.964 ( 7.056 -7.003 -0.000) 9.941 2.050 ( -0.853 2.954 0.000) 3.075 2.091 ( 3.175 7.085 0.000) 7.764 2.419 ( 17.066 -7.059 -0.000) 18.468 2.515 ( -1.508 -1.972 -0.000) 2.482 2.641 ( 1.998 7.561 0.000) 7.820 2.777 ( -5.446 -1.411 0.000) 5.626 3.107 ( 2.476 -2.891 -0.000) 3.806 3.273 ( 2.991 -5.013 -0.000) 5.837 3.294 ( -3.905 7.513 0.000) 8.467 3.377 ( -2.177 14.153 0.000) 14.320 3.511 ( -0.361 -5.210 -0.000) 5.222 3.561 ( -6.656 -1.356 0.000) 6.793 3.940 ( 3.923 -0.247 -0.000) 3.931 4.075 ( 4.339 -0.839 -0.000) 4.419 4.170 ( 5.942 3.274 -0.000) 6.785 4.345 ( -5.736 -6.219 -0.000) 8.461 4.432 ( -7.256 -2.930 0.000) 7.825 4.882 ( 2.509 -0.904 -0.000) 2.667 4.922 ( 4.202 -13.284 -0.000) 13.932 5.282 ( -0.266 8.592 0.000) 8.596 5.603 ( 3.288 7.885 0.000) 8.543 5.610 ( -6.373 2.874 0.000) 6.991 5.823 ( 3.262 -4.811 -0.000) 5.813 5.828 ( -17.113 2.659 0.000) 17.318 5.934 ( -0.323 5.557 0.000) 5.566 6.146 ( -2.276 0.378 0.000) 2.308 6.153 ( 3.644 1.105 -0.000) 3.808 6.341 ( 1.695 -4.776 -0.000) 5.068 6.457 ( -4.328 10.917 0.000) 11.744 6.521 ( 6.060 6.765 0.000) 9.083 6.534 ( 0.444 -9.119 -0.000) 9.130 6.794 ( 8.331 -6.404 -0.000) 10.508 7.019 ( -0.422 -11.895 -0.000) 11.903 7.073 ( 1.029 -0.381 -0.000) 1.098 7.384 ( 5.259 0.048 -0.000) 5.259 7.526 ( -9.153 0.058 0.000) 9.154 7.686 ( -3.191 -7.549 -0.000) 8.196 7.702 ( 7.879 -0.140 -0.000) 7.881 7.795 ( -0.796 3.711 0.000) 3.795 7.829 ( 5.634 5.379 -0.000) 7.789 7.950 ( -6.836 -3.895 0.000) 7.868 8.149 ( -2.651 2.904 0.000) 3.932 8.287 ( -0.932 -3.764 -0.000) 3.877 8.481 ( 0.902 -5.524 -0.000) 5.597 8.717 ( 7.709 -5.956 -0.000) 9.742 9.030 ( 3.028 10.163 0.000) 10.604 9.178 ( -8.723 -6.618 0.000) 10.949 9.399 ( -8.459 7.030 0.000) 10.999 9.483 ( 1.075 -8.139 -0.000) 8.210 9.531 ( 1.932 8.178 0.000) 8.403 9.673 ( 0.869 -1.606 -0.000) 1.826 9.958 ( 1.309 -3.622 -0.000) 3.851 10.024 ( 2.321 7.023 0.000) 7.397 10.037 ( -1.111 -0.222 0.000) 1.133 10.204 ( 5.003 6.857 0.000) 8.488 10.723 ( -3.914 -4.845 -0.000) 6.229 10.905 ( 1.245 4.501 0.000) 4.670 10.945 ( -6.987 -7.350 -0.000) 10.141 11.095 ( 0.860 -1.918 -0.000) 2.101 11.144 ( 3.083 -6.356 -0.000) 7.064 11.238 ( -0.840 -5.222 -0.000) 5.289 11.294 ( 4.218 -6.875 -0.000) 8.066 11.712 ( 0.496 0.962 0.000) 1.083 11.824 ( 4.985 10.853 0.000) 11.944 11.850 ( -1.438 -3.584 -0.000) 3.862 12.027 ( -7.176 5.315 0.000) 8.930 12.275 ( 2.040 3.927 0.000) 4.425 12.318 ( 0.234 -2.029 -0.000) 2.042 12.429 ( -8.724 -2.387 0.000) 9.045 12.630 ( 6.186 -8.878 -0.000) 10.821 13.204 ( 0.782 8.976 0.000) 9.010 13.313 ( -0.010 0.753 0.000) 0.754 13.364 ( 0.110 3.223 0.000) 3.225 13.494 ( 6.609 2.238 -0.000) 6.977 13.620 ( -0.257 -4.902 -0.000) 4.909 13.775 ( 0.112 -9.135 -0.000) 9.135 13.801 ( -4.938 0.593 0.000) 4.973 14.065 ( -2.577 2.808 0.000) 3.811 14.089 ( 1.625 1.784 0.000) 2.413 15.019 ( 0.672 -0.115 -0.000) 0.682 15.788 ( -0.766 -18.749 -0.000) 18.764 16.199 ( 0.056 23.363 0.000) 23.363 16.566 ( 0.594 6.346 0.000) 6.374 16.875 ( -1.064 -1.940 -0.000) 2.213 17.539 ( 0.653 -0.272 -0.000) 0.707 17.930 ( 0.574 -12.484 -0.000) 12.497 ======================= Grid point 111 (48/51) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -5.232 10.315 0.000) 11.567 1.845 ( 16.523 -16.353 -0.000) 23.247 1.984 ( -2.008 8.599 0.000) 8.830 2.016 ( -9.602 22.193 0.000) 24.181 2.026 ( -9.544 0.862 0.000) 9.583 2.250 ( -6.256 7.632 0.000) 9.868 2.398 ( -2.712 0.739 0.000) 2.811 2.637 ( -14.693 -9.989 0.000) 17.767 2.662 ( 0.731 1.844 0.000) 1.984 2.935 ( -3.677 6.323 0.000) 7.314 2.948 ( 1.683 -0.992 -0.000) 1.953 3.193 ( -2.262 5.336 0.000) 5.795 3.208 ( 1.455 -6.395 -0.000) 6.558 3.420 ( 1.925 -1.902 -0.000) 2.706 3.551 ( 5.994 -1.942 -0.000) 6.301 3.701 ( 1.195 14.700 0.000) 14.749 3.810 ( -12.796 -4.850 0.000) 13.685 4.119 ( -3.946 -4.831 -0.000) 6.237 4.156 ( 0.906 1.748 0.000) 1.969 4.288 ( 5.156 -2.114 -0.000) 5.572 4.435 ( 9.799 5.022 -0.000) 11.011 4.742 ( 5.826 -13.846 -0.000) 15.022 4.878 ( 2.546 -3.968 -0.000) 4.715 5.444 ( -9.415 8.440 0.000) 12.644 5.607 ( -10.546 12.119 0.000) 16.065 5.631 ( -0.429 5.299 0.000) 5.316 5.816 ( 0.963 -3.799 -0.000) 3.919 5.828 ( -3.114 10.213 0.000) 10.678 5.931 ( -6.044 1.480 0.000) 6.223 6.141 ( 2.146 1.215 -0.000) 2.466 6.251 ( -1.462 -1.727 -0.000) 2.263 6.253 ( 7.396 5.066 -0.000) 8.965 6.433 ( 7.012 -6.906 -0.000) 9.842 6.480 ( -7.296 4.477 0.000) 8.560 6.605 ( -3.221 -6.526 -0.000) 7.278 6.832 ( 9.156 -5.604 -0.000) 10.735 6.952 ( -5.027 -7.321 -0.000) 8.881 7.025 ( 0.353 3.028 0.000) 3.048 7.333 ( -0.699 -1.399 -0.000) 1.564 7.491 ( -1.197 4.054 0.000) 4.227 7.575 ( -2.073 7.246 0.000) 7.537 7.726 ( 2.532 -6.831 -0.000) 7.285 7.815 ( -2.629 1.212 0.000) 2.895 7.936 ( -4.046 0.655 0.000) 4.099 8.007 ( 8.006 -0.919 -0.000) 8.058 8.121 ( 6.137 -6.371 -0.000) 8.846 8.267 ( 4.589 -2.945 -0.000) 5.452 8.365 ( 6.256 -6.795 -0.000) 9.237 8.666 ( -2.852 -4.224 -0.000) 5.097 9.096 ( 7.606 2.048 -0.000) 7.876 9.171 ( -8.835 4.803 0.000) 10.056 9.373 ( 8.165 -11.279 -0.000) 13.924 9.439 ( 0.663 8.254 0.000) 8.281 9.641 ( -1.121 -1.568 -0.000) 1.927 9.664 ( 1.137 -1.452 -0.000) 1.844 9.925 ( 1.557 -2.259 -0.000) 2.743 10.037 ( 2.366 -1.746 -0.000) 2.940 10.140 ( -6.309 6.883 0.000) 9.337 10.344 ( -10.396 -0.265 0.000) 10.399 10.651 ( -2.608 4.972 0.000) 5.614 10.723 ( 9.130 0.849 -0.000) 9.169 10.959 ( -3.093 1.981 0.000) 3.673 11.094 ( 1.497 -2.332 -0.000) 2.771 11.143 ( 7.415 -8.413 -0.000) 11.214 11.153 ( 2.722 -1.538 -0.000) 3.127 11.208 ( 0.590 -4.182 -0.000) 4.223 11.746 ( -0.611 -2.640 -0.000) 2.710 11.779 ( 3.796 -0.003 -0.000) 3.796 11.939 ( -10.234 4.482 0.000) 11.173 12.123 ( 3.397 6.132 0.000) 7.010 12.254 ( -6.101 3.093 0.000) 6.841 12.298 ( 1.734 -1.906 -0.000) 2.576 12.380 ( 3.420 1.634 -0.000) 3.790 12.583 ( 5.799 -9.792 -0.000) 11.380 13.313 ( -3.903 4.329 0.000) 5.829 13.330 ( -1.513 1.525 0.000) 2.148 13.415 ( -1.985 4.348 0.000) 4.779 13.515 ( 0.119 0.000 -0.000) 0.119 13.533 ( -7.249 -3.679 0.000) 8.129 13.727 ( 8.843 -8.878 -0.000) 12.530 13.763 ( 2.264 3.107 0.000) 3.845 14.074 ( -2.933 3.711 0.000) 4.730 14.213 ( -1.292 1.811 0.000) 2.225 14.964 ( -2.281 2.018 0.000) 3.045 15.558 ( 16.133 -15.594 -0.000) 22.437 16.452 ( -13.305 13.273 0.000) 18.794 16.734 ( -8.579 -0.472 0.000) 8.592 16.759 ( 1.758 7.805 0.000) 8.001 17.545 ( 0.998 -1.472 -0.000) 1.779 17.778 ( 9.201 -9.685 -0.000) 13.359 ======================= Grid point 124 (49/51) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 0.000 -0.000 -11.851) 11.851 1.176 ( 0.000 -0.000 -11.851) 11.851 2.111 ( 0.000 -0.000 -0.602) 0.602 2.111 ( 0.000 -0.000 -0.602) 0.602 2.414 ( 0.000 -0.000 -3.446) 3.446 2.419 ( 0.000 -0.000 -1.972) 1.972 2.657 ( -0.000 0.000 0.514) 0.514 2.657 ( -0.000 0.000 0.514) 0.514 2.822 ( 0.000 -0.000 -20.030) 20.030 2.911 ( -0.000 0.000 4.110) 4.110 2.938 ( -0.000 0.000 4.525) 4.525 2.938 ( -0.000 0.000 4.525) 4.525 3.282 ( -0.000 0.000 1.153) 1.153 3.453 ( -0.000 0.000 4.754) 4.754 3.564 ( -0.000 0.000 8.608) 8.608 3.836 ( 0.000 -0.000 -4.201) 4.201 4.055 ( 0.000 -0.000 -2.871) 2.871 4.055 ( 0.000 -0.000 -2.871) 2.871 4.130 ( -0.000 0.000 4.924) 4.924 4.298 ( -0.000 0.000 2.041) 2.041 4.396 ( -0.000 0.000 3.705) 3.705 4.396 ( -0.000 0.000 3.705) 3.705 4.743 ( 0.000 -0.000 -1.953) 1.953 5.589 ( 0.000 -0.000 -7.254) 7.254 5.589 ( 0.000 -0.000 -7.254) 7.254 5.902 ( -0.000 0.000 3.649) 3.649 5.902 ( -0.000 0.000 3.649) 3.649 5.939 ( 0.000 -0.000 -6.066) 6.066 5.992 ( 0.000 -0.000 -1.816) 1.816 6.121 ( 0.000 -0.000 -0.463) 0.463 6.172 ( 0.000 -0.000 -1.513) 1.513 6.172 ( 0.000 -0.000 -1.513) 1.513 6.376 ( -0.000 0.000 7.153) 7.153 6.376 ( -0.000 0.000 7.153) 7.153 6.788 ( -0.000 0.000 1.151) 1.151 6.788 ( -0.000 0.000 1.151) 1.151 6.886 ( 0.000 -0.000 -4.877) 4.877 7.083 ( -0.000 0.000 2.301) 2.301 7.283 ( -0.000 0.000 0.918) 0.918 7.721 ( -0.000 0.000 0.374) 0.374 7.721 ( -0.000 0.000 0.374) 0.374 7.762 ( -0.000 0.000 0.774) 0.774 7.780 ( -0.000 0.000 1.923) 1.923 7.806 ( -0.000 0.000 3.224) 3.224 7.813 ( 0.000 -0.000 -2.446) 2.446 8.046 ( 0.000 -0.000 -0.040) 0.040 8.125 ( 0.000 -0.000 -1.504) 1.504 8.125 ( 0.000 -0.000 -1.504) 1.504 8.818 ( -0.000 0.000 0.978) 0.978 8.996 ( 0.000 -0.000 -4.042) 4.042 8.996 ( 0.000 -0.000 -4.042) 4.042 9.420 ( -0.000 0.000 3.367) 3.367 9.444 ( 0.000 -0.000 -9.340) 9.340 9.444 ( 0.000 -0.000 -9.340) 9.340 9.664 ( -0.000 0.000 2.152) 2.152 9.939 ( -0.000 0.000 3.374) 3.374 9.971 ( 0.000 -0.000 -2.884) 2.884 10.305 ( -0.000 0.000 3.324) 3.324 10.583 ( -0.000 0.000 0.994) 0.994 10.650 ( -0.000 0.000 2.611) 2.611 10.758 ( 0.000 -0.000 -1.321) 1.321 10.758 ( 0.000 -0.000 -1.321) 1.321 11.087 ( -0.000 0.000 3.138) 3.138 11.087 ( -0.000 0.000 3.138) 3.138 11.107 ( -0.000 0.000 1.109) 1.109 11.232 ( -0.000 0.000 4.065) 4.065 11.693 ( 0.000 -0.000 -1.561) 1.561 11.693 ( 0.000 -0.000 -1.561) 1.561 12.231 ( -0.000 0.000 2.826) 2.826 12.231 ( -0.000 0.000 2.826) 2.826 12.238 ( 0.000 -0.000 -2.010) 2.010 12.391 ( -0.000 0.000 5.839) 5.839 12.434 ( -0.000 0.000 4.129) 4.129 12.434 ( -0.000 0.000 4.129) 4.129 13.068 ( 0.000 -0.000 -16.763) 16.763 13.101 ( 0.000 -0.000 -13.606) 13.606 13.101 ( 0.000 -0.000 -13.606) 13.606 13.672 ( -0.000 0.000 7.839) 7.839 13.696 ( 0.000 -0.000 -2.751) 2.751 13.886 ( -0.000 0.000 14.665) 14.665 13.886 ( -0.000 0.000 14.665) 14.665 14.246 ( -0.000 0.000 2.993) 2.993 14.371 ( 0.000 -0.000 -6.043) 6.043 15.015 ( -0.000 0.000 0.457) 0.457 15.015 ( -0.000 0.000 0.457) 0.457 16.725 ( 0.000 -0.000 -2.666) 2.666 16.828 ( -0.000 0.000 2.337) 2.337 16.859 ( 0.000 -0.000 -2.722) 2.722 17.502 ( 0.000 -0.000 -0.999) 0.999 17.502 ( 0.000 -0.000 -0.999) 0.999 ======================= Grid point 137 (50/51) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -5.264 -3.388 0.000) 6.260 1.564 ( 4.566 -20.404 -0.000) 20.909 2.012 ( -1.085 10.624 0.000) 10.679 2.101 ( 2.049 1.678 -0.000) 2.648 2.286 ( -0.397 11.905 0.000) 11.912 2.320 ( -15.526 30.371 0.000) 34.109 2.458 ( -0.158 -2.899 -0.000) 2.903 2.528 ( 17.035 9.837 -0.000) 19.672 2.733 ( -0.689 1.629 0.000) 1.769 2.830 ( 1.108 4.930 0.000) 5.053 3.062 ( -6.079 -1.446 0.000) 6.248 3.147 ( 5.841 -6.804 -0.000) 8.968 3.320 ( 4.808 -1.283 -0.000) 4.976 3.354 ( -4.427 -5.676 -0.000) 7.198 3.502 ( -1.283 -3.073 -0.000) 3.330 3.717 ( -2.706 13.293 0.000) 13.565 3.967 ( 6.620 3.289 -0.000) 7.392 4.085 ( 2.440 1.685 -0.000) 2.965 4.187 ( -0.518 -4.970 -0.000) 4.997 4.252 ( -1.038 0.891 0.000) 1.368 4.368 ( -11.325 -3.076 0.000) 11.735 4.619 ( 5.612 -17.104 -0.000) 18.001 4.829 ( 0.396 -4.061 -0.000) 4.080 5.538 ( -0.512 14.969 0.000) 14.977 5.689 ( -2.407 4.842 0.000) 5.408 5.742 ( 4.942 4.156 -0.000) 6.458 5.770 ( 1.829 -0.730 -0.000) 1.970 5.896 ( -7.675 6.962 0.000) 10.362 6.053 ( 3.708 3.672 -0.000) 5.218 6.137 ( -1.020 -1.952 -0.000) 2.203 6.194 ( -8.801 2.643 0.000) 9.189 6.270 ( 1.430 -1.823 -0.000) 2.317 6.339 ( -0.463 -8.383 -0.000) 8.396 6.468 ( 8.423 -17.080 -0.000) 19.044 6.663 ( 3.538 7.732 0.000) 8.503 6.729 ( -7.679 5.372 0.000) 9.372 6.913 ( 5.477 1.795 -0.000) 5.763 7.067 ( -0.330 -1.055 -0.000) 1.105 7.321 ( 0.521 -3.715 -0.000) 3.751 7.578 ( -6.064 -0.564 0.000) 6.090 7.644 ( -2.011 8.684 0.000) 8.914 7.704 ( 13.301 0.120 -0.000) 13.301 7.836 ( -9.919 -6.188 0.000) 11.691 7.844 ( 0.860 1.406 0.000) 1.648 7.955 ( 1.621 6.198 0.000) 6.406 8.058 ( 1.037 -13.137 -0.000) 13.178 8.201 ( -0.898 -4.210 -0.000) 4.305 8.304 ( 0.082 -10.616 -0.000) 10.616 8.693 ( 2.302 4.971 0.000) 5.478 9.071 ( -5.087 -3.477 0.000) 6.161 9.244 ( 2.708 -13.862 -0.000) 14.124 9.245 ( 1.665 9.952 0.000) 10.090 9.520 ( -7.362 4.583 0.000) 8.672 9.593 ( 5.144 -0.417 -0.000) 5.161 9.649 ( 0.084 -0.877 -0.000) 0.881 9.909 ( 0.209 -1.072 -0.000) 1.092 10.014 ( -0.206 -1.601 -0.000) 1.614 10.216 ( -0.746 8.166 0.000) 8.200 10.399 ( 4.377 10.653 0.000) 11.517 10.602 ( -0.464 -3.470 -0.000) 3.501 10.847 ( -10.080 -4.042 0.000) 10.860 10.961 ( 7.092 -11.073 -0.000) 13.149 10.992 ( 0.505 3.849 0.000) 3.882 11.061 ( -0.052 -1.289 -0.000) 1.290 11.139 ( -0.245 -4.055 -0.000) 4.062 11.206 ( 0.414 -1.509 -0.000) 1.565 11.721 ( 0.793 0.071 -0.000) 0.796 11.768 ( -0.943 -3.897 -0.000) 4.009 12.028 ( 4.166 8.307 0.000) 9.293 12.113 ( -4.816 2.467 0.000) 5.412 12.278 ( 0.054 -1.662 -0.000) 1.663 12.332 ( 2.305 1.984 -0.000) 3.041 12.392 ( -7.624 -0.961 0.000) 7.684 12.464 ( 5.423 -6.681 -0.000) 8.605 13.349 ( -0.003 2.681 0.000) 2.681 13.361 ( -0.153 5.993 0.000) 5.995 13.455 ( -2.893 4.016 0.000) 4.949 13.525 ( 5.579 0.313 -0.000) 5.588 13.541 ( -0.083 -2.685 -0.000) 2.687 13.606 ( 0.059 -7.130 -0.000) 7.130 13.770 ( -1.514 -3.442 -0.000) 3.760 14.173 ( -1.485 3.501 0.000) 3.803 14.191 ( 0.987 13.131 0.000) 13.168 15.013 ( 0.031 -0.338 -0.000) 0.339 15.348 ( -0.176 -23.108 -0.000) 23.109 16.593 ( 0.009 14.132 0.000) 14.132 16.733 ( 0.680 8.152 0.000) 8.181 16.853 ( -0.918 0.529 0.000) 1.060 17.525 ( 0.247 -0.865 -0.000) 0.899 17.668 ( 0.114 -12.210 -0.000) 12.210 ======================= Grid point 164 (51/51) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 1.46e-03 1.46e-03 3.43e-04 3.43e-04 3.43e-04 3.43e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.000 -0.000 -0.000) 0.000 1.319 ( 0.000 -0.000 -0.000) 0.000 2.117 ( 0.000 -0.000 -0.000) 0.000 2.117 ( 0.000 -0.000 -0.000) 0.000 2.418 ( 0.000 -0.000 -0.000) 0.000 2.434 ( 0.000 -0.000 -0.000) 0.000 2.650 ( 0.000 -0.000 -0.000) 0.000 2.650 ( 0.000 -0.000 -0.000) 0.000 2.872 ( 0.000 -0.000 -0.000) 0.000 2.872 ( 0.000 -0.000 -0.000) 0.000 2.877 ( 0.000 -0.000 -0.000) 0.000 3.134 ( 0.000 -0.000 -0.000) 0.000 3.268 ( 0.000 -0.000 -0.000) 0.000 3.324 ( 0.000 -0.000 -0.000) 0.000 3.471 ( 0.000 -0.000 -0.000) 0.000 3.895 ( 0.000 -0.000 -0.000) 0.000 4.067 ( 0.000 -0.000 -0.000) 0.000 4.113 ( 0.000 -0.000 -0.000) 0.000 4.113 ( 0.000 -0.000 -0.000) 0.000 4.271 ( 0.000 -0.000 -0.000) 0.000 4.328 ( 0.000 -0.000 -0.000) 0.000 4.328 ( 0.000 -0.000 -0.000) 0.000 4.771 ( 0.000 -0.000 -0.000) 0.000 5.766 ( 0.000 -0.000 -0.000) 0.000 5.766 ( 0.000 -0.000 -0.000) 0.000 5.773 ( -0.000 0.000 0.000) 0.000 5.773 ( -0.000 0.000 0.000) 0.000 6.011 ( 0.000 -0.000 -0.000) 0.000 6.054 ( 0.000 -0.000 -0.000) 0.000 6.082 ( -0.000 0.000 0.000) 0.000 6.226 ( -0.000 0.000 0.000) 0.000 6.226 ( -0.000 0.000 0.000) 0.000 6.256 ( 0.000 -0.000 -0.000) 0.000 6.256 ( 0.000 -0.000 -0.000) 0.000 6.774 ( 0.000 -0.000 -0.000) 0.000 6.774 ( 0.000 -0.000 -0.000) 0.000 6.936 ( 0.000 -0.000 -0.000) 0.000 7.053 ( 0.000 -0.000 -0.000) 0.000 7.279 ( 0.000 -0.000 -0.000) 0.000 7.717 ( 0.000 -0.000 -0.000) 0.000 7.717 ( 0.000 -0.000 -0.000) 0.000 7.740 ( 0.000 -0.000 -0.000) 0.000 7.756 ( 0.000 -0.000 -0.000) 0.000 7.769 ( 0.000 -0.000 -0.000) 0.000 7.861 ( 0.000 -0.000 -0.000) 0.000 8.049 ( 0.000 -0.000 -0.000) 0.000 8.142 ( 0.000 -0.000 -0.000) 0.000 8.142 ( 0.000 -0.000 -0.000) 0.000 8.811 ( 0.000 -0.000 -0.000) 0.000 9.036 ( 0.000 -0.000 -0.000) 0.000 9.036 ( 0.000 -0.000 -0.000) 0.000 9.372 ( -0.000 0.000 0.000) 0.000 9.570 ( 0.000 -0.000 -0.000) 0.000 9.570 ( 0.000 -0.000 -0.000) 0.000 9.639 ( 0.000 -0.000 -0.000) 0.000 9.900 ( 0.000 -0.000 -0.000) 0.000 9.994 ( 0.000 -0.000 -0.000) 0.000 10.274 ( 0.000 -0.000 -0.000) 0.000 10.573 ( 0.000 -0.000 -0.000) 0.000 10.619 ( 0.000 -0.000 -0.000) 0.000 10.778 ( 0.000 -0.000 -0.000) 0.000 10.778 ( 0.000 -0.000 -0.000) 0.000 11.047 ( 0.000 -0.000 -0.000) 0.000 11.047 ( 0.000 -0.000 -0.000) 0.000 11.084 ( 0.000 -0.000 -0.000) 0.000 11.200 ( 0.000 -0.000 -0.000) 0.000 11.721 ( 0.000 -0.000 -0.000) 0.000 11.721 ( 0.000 -0.000 -0.000) 0.000 12.132 ( 0.000 -0.000 -0.000) 0.000 12.132 ( 0.000 -0.000 -0.000) 0.000 12.259 ( 0.000 -0.000 -0.000) 0.000 12.320 ( 0.000 -0.000 -0.000) 0.000 12.400 ( 0.000 -0.000 -0.000) 0.000 12.400 ( 0.000 -0.000 -0.000) 0.000 13.396 ( 0.000 -0.000 -0.000) 0.000 13.456 ( 0.000 -0.000 -0.000) 0.000 13.493 ( 0.000 -0.000 -0.000) 0.000 13.493 ( 0.000 -0.000 -0.000) 0.000 13.513 ( -0.000 0.000 0.000) 0.000 13.513 ( -0.000 0.000 0.000) 0.000 13.726 ( 0.000 -0.000 -0.000) 0.000 14.207 ( 0.000 -0.000 -0.000) 0.000 14.440 ( 0.000 -0.000 -0.000) 0.000 15.009 ( 0.000 -0.000 -0.000) 0.000 15.009 ( 0.000 -0.000 -0.000) 0.000 16.742 ( 0.000 -0.000 -0.000) 0.000 16.800 ( 0.000 -0.000 -0.000) 0.000 16.905 ( 0.000 -0.000 -0.000) 0.000 17.514 ( 0.000 -0.000 -0.000) 0.000 17.514 ( 0.000 -0.000 -0.000) 0.000 =================== 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 3/25920 10.0 83.496 83.496 75.331 0.000 -0.000 0.000 3/25920 20.0 25.767 25.767 20.976 0.000 -0.000 0.000 3/25920 30.0 14.140 14.140 9.974 0.000 -0.000 0.000 3/25920 40.0 9.593 9.593 6.186 0.000 -0.000 0.000 3/25920 50.0 7.190 7.190 4.412 0.000 -0.000 0.000 3/25920 60.0 5.718 5.718 3.410 0.000 -0.000 0.000 3/25920 70.0 4.733 4.733 2.773 0.000 -0.000 0.000 3/25920 80.0 4.034 4.034 2.337 0.000 -0.000 0.000 3/25920 90.0 3.514 3.514 2.021 0.000 -0.000 0.000 3/25920 100.0 3.114 3.114 1.782 0.000 -0.000 0.000 3/25920 110.0 2.797 2.797 1.597 0.000 -0.000 0.000 3/25920 120.0 2.540 2.540 1.449 0.000 -0.000 0.000 3/25920 130.0 2.328 2.328 1.328 0.000 -0.000 0.000 3/25920 140.0 2.150 2.150 1.228 0.000 -0.000 0.000 3/25920 150.0 1.999 1.999 1.144 0.000 -0.000 0.000 3/25920 160.0 1.868 1.868 1.072 0.000 -0.000 0.000 3/25920 170.0 1.754 1.754 1.009 0.000 -0.000 0.000 3/25920 180.0 1.654 1.654 0.955 0.000 -0.000 0.000 3/25920 190.0 1.565 1.565 0.906 0.000 -0.000 0.000 3/25920 200.0 1.485 1.485 0.863 0.000 -0.000 0.000 3/25920 210.0 1.414 1.414 0.824 0.000 -0.000 0.000 3/25920 220.0 1.349 1.349 0.788 0.000 -0.000 0.000 3/25920 230.0 1.290 1.290 0.756 0.000 -0.000 0.000 3/25920 240.0 1.236 1.236 0.726 0.000 -0.000 0.000 3/25920 250.0 1.187 1.187 0.699 0.000 -0.000 0.000 3/25920 260.0 1.141 1.141 0.674 0.000 -0.000 0.000 3/25920 270.0 1.099 1.099 0.651 0.000 -0.000 0.000 3/25920 280.0 1.060 1.060 0.629 0.000 -0.000 0.000 3/25920 290.0 1.024 1.024 0.609 0.000 -0.000 0.000 3/25920 300.0 0.990 0.990 0.590 0.000 -0.000 0.000 3/25920 310.0 0.959 0.959 0.572 0.000 -0.000 0.000 3/25920 320.0 0.929 0.929 0.555 0.000 -0.000 0.000 3/25920 330.0 0.901 0.901 0.539 0.000 -0.000 0.000 3/25920 340.0 0.875 0.875 0.525 0.000 -0.000 0.000 3/25920 350.0 0.850 0.850 0.510 0.000 -0.000 0.000 3/25920 360.0 0.827 0.827 0.497 0.000 -0.000 0.000 3/25920 370.0 0.805 0.805 0.484 0.000 -0.000 0.000 3/25920 380.0 0.784 0.784 0.472 0.000 -0.000 0.000 3/25920 390.0 0.764 0.764 0.461 0.000 -0.000 0.000 3/25920 400.0 0.745 0.745 0.450 0.000 -0.000 0.000 3/25920 410.0 0.727 0.727 0.440 0.000 -0.000 0.000 3/25920 420.0 0.710 0.710 0.430 0.000 -0.000 0.000 3/25920 430.0 0.694 0.694 0.420 0.000 -0.000 0.000 3/25920 440.0 0.678 0.678 0.411 0.000 -0.000 0.000 3/25920 450.0 0.663 0.663 0.402 0.000 -0.000 0.000 3/25920 460.0 0.649 0.649 0.394 0.000 -0.000 0.000 3/25920 470.0 0.635 0.635 0.386 0.000 -0.000 0.000 3/25920 480.0 0.622 0.622 0.378 0.000 -0.000 0.000 3/25920 490.0 0.609 0.609 0.371 0.000 -0.000 0.000 3/25920 500.0 0.597 0.597 0.364 0.000 -0.000 0.000 3/25920 510.0 0.586 0.586 0.357 0.000 -0.000 0.000 3/25920 520.0 0.575 0.575 0.350 0.000 -0.000 0.000 3/25920 530.0 0.564 0.564 0.344 0.000 -0.000 0.000 3/25920 540.0 0.554 0.554 0.338 0.000 -0.000 0.000 3/25920 550.0 0.544 0.544 0.332 0.000 -0.000 0.000 3/25920 560.0 0.534 0.534 0.326 0.000 -0.000 0.000 3/25920 570.0 0.525 0.525 0.320 0.000 -0.000 0.000 3/25920 580.0 0.516 0.516 0.315 0.000 -0.000 0.000 3/25920 590.0 0.507 0.507 0.310 0.000 -0.000 0.000 3/25920 600.0 0.499 0.499 0.305 0.000 -0.000 0.000 3/25920 610.0 0.490 0.490 0.300 0.000 -0.000 0.000 3/25920 620.0 0.483 0.483 0.295 0.000 -0.000 0.000 3/25920 630.0 0.475 0.475 0.291 0.000 -0.000 0.000 3/25920 640.0 0.468 0.468 0.286 0.000 -0.000 0.000 3/25920 650.0 0.461 0.461 0.282 0.000 -0.000 0.000 3/25920 660.0 0.454 0.454 0.278 0.000 -0.000 0.000 3/25920 670.0 0.447 0.447 0.274 0.000 -0.000 0.000 3/25920 680.0 0.440 0.440 0.270 0.000 -0.000 0.000 3/25920 690.0 0.434 0.434 0.266 0.000 -0.000 0.000 3/25920 700.0 0.428 0.428 0.262 0.000 -0.000 0.000 3/25920 710.0 0.422 0.422 0.259 0.000 -0.000 0.000 3/25920 720.0 0.416 0.416 0.255 0.000 -0.000 0.000 3/25920 730.0 0.410 0.410 0.252 0.000 -0.000 0.000 3/25920 740.0 0.405 0.405 0.248 0.000 -0.000 0.000 3/25920 750.0 0.399 0.399 0.245 0.000 -0.000 0.000 3/25920 760.0 0.394 0.394 0.242 0.000 -0.000 0.000 3/25920 770.0 0.389 0.389 0.239 0.000 -0.000 0.000 3/25920 780.0 0.384 0.384 0.236 0.000 -0.000 0.000 3/25920 790.0 0.379 0.379 0.233 0.000 -0.000 0.000 3/25920 800.0 0.375 0.375 0.230 0.000 -0.000 0.000 3/25920 810.0 0.370 0.370 0.227 0.000 -0.000 0.000 3/25920 820.0 0.366 0.366 0.225 0.000 -0.000 0.000 3/25920 830.0 0.361 0.361 0.222 0.000 -0.000 0.000 3/25920 840.0 0.357 0.357 0.219 0.000 -0.000 0.000 3/25920 850.0 0.353 0.353 0.217 0.000 -0.000 0.000 3/25920 860.0 0.349 0.349 0.214 0.000 -0.000 0.000 3/25920 870.0 0.345 0.345 0.212 0.000 -0.000 0.000 3/25920 880.0 0.341 0.341 0.210 0.000 -0.000 0.000 3/25920 890.0 0.337 0.337 0.207 0.000 -0.000 0.000 3/25920 900.0 0.333 0.333 0.205 0.000 -0.000 0.000 3/25920 910.0 0.330 0.330 0.203 0.000 -0.000 0.000 3/25920 920.0 0.326 0.326 0.201 0.000 -0.000 0.000 3/25920 930.0 0.322 0.322 0.198 0.000 -0.000 0.000 3/25920 940.0 0.319 0.319 0.196 0.000 -0.000 0.000 3/25920 950.0 0.316 0.316 0.194 0.000 -0.000 0.000 3/25920 960.0 0.312 0.312 0.192 0.000 -0.000 0.000 3/25920 970.0 0.309 0.309 0.190 0.000 -0.000 0.000 3/25920 980.0 0.306 0.306 0.188 0.000 -0.000 0.000 3/25920 990.0 0.303 0.303 0.187 0.000 -0.000 0.000 3/25920 1000.0 0.300 0.300 0.185 0.000 -0.000 0.000 3/25920 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:22:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|