----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:22:33]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.297939661739099 0.000000000000000 0.000000000000000 b -5.648969830869549 9.784302757489826 0.000000000000000 c 0.000000000000000 0.000000000000000 8.025177940000001 Atomic positions (fractional): *1 K 0.12410084417110 0.87589915582890 0.51275456422039 39.098 2 K 0.75179831165780 0.87589915582890 0.51275456422039 39.098 *3 K 0.95667432214427 0.47833716107213 0.32168370714968 39.098 4 K 0.52166283892787 0.47833716107213 0.32168370714968 39.098 5 K 0.87589915582890 0.75179831165780 0.01275456422039 39.098 6 K 0.24820168834220 0.12410084417110 0.01275456422039 39.098 7 K 0.52166283892787 0.04332567785573 0.32168370714968 39.098 8 K 0.12410084417110 0.24820168834220 0.51275456422039 39.098 9 K 0.87589915582890 0.12410084417110 0.01275456422039 39.098 10 K 0.04332567785573 0.52166283892787 0.82168370714968 39.098 11 K 0.47833716107213 0.95667432214427 0.82168370714968 39.098 12 K 0.47833716107213 0.52166283892787 0.82168370714968 39.098 *13 In 0.66666666666667 0.33333333333333 0.70846435449558 114.818 14 In 0.33333333333333 0.66666666666667 0.20846435449558 114.818 *15 Te 0.39645691722403 0.19822845861201 0.60101308572676 127.600 16 Te 0.60354308277597 0.80177154138799 0.10101308572676 127.600 *17 Te 0.66666666666667 0.33333333333333 0.05624410430779 127.600 18 Te 0.80177154138799 0.60354308277597 0.60101308572676 127.600 19 Te 0.19822845861201 0.39645691722403 0.10101308572676 127.600 20 Te 0.33333333333333 0.66666666666667 0.55624410430779 127.600 21 Te 0.19822845861201 0.80177154138799 0.10101308572676 127.600 22 Te 0.80177154138799 0.19822845861201 0.60101308572676 127.600 *23 Cl 0.00000000000000 0.00000000000000 0.26953752990615 35.453 24 Cl 0.00000000000000 0.00000000000000 0.76953752990615 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.297939661739099 0.000000000000000 0.000000000000000 b -5.648969830869549 9.784302757489826 0.000000000000000 c 0.000000000000000 0.000000000000000 8.025177940000001 Atomic positions (fractional): *1 K 0.12410084417110 0.87589915582890 0.51275456422039 39.098 > 1 2 K 0.75179831165780 0.87589915582890 0.51275456422039 39.098 > 2 *3 K 0.95667432214427 0.47833716107213 0.32168370714968 39.098 > 3 4 K 0.52166283892787 0.47833716107213 0.32168370714968 39.098 > 4 5 K 0.87589915582890 0.75179831165780 0.01275456422039 39.098 > 5 6 K 0.24820168834220 0.12410084417110 0.01275456422039 39.098 > 6 7 K 0.52166283892787 0.04332567785573 0.32168370714968 39.098 > 7 8 K 0.12410084417110 0.24820168834220 0.51275456422039 39.098 > 8 9 K 0.87589915582890 0.12410084417110 0.01275456422039 39.098 > 9 10 K 0.04332567785573 0.52166283892787 0.82168370714968 39.098 > 10 11 K 0.47833716107213 0.95667432214427 0.82168370714968 39.098 > 11 12 K 0.47833716107213 0.52166283892787 0.82168370714968 39.098 > 12 *13 In 0.66666666666667 0.33333333333333 0.70846435449558 114.818 > 13 14 In 0.33333333333333 0.66666666666667 0.20846435449558 114.818 > 14 *15 Te 0.39645691722403 0.19822845861201 0.60101308572676 127.600 > 15 16 Te 0.60354308277597 0.80177154138799 0.10101308572676 127.600 > 16 *17 Te 0.66666666666667 0.33333333333333 0.05624410430779 127.600 > 17 18 Te 0.80177154138799 0.60354308277597 0.60101308572676 127.600 > 18 19 Te 0.19822845861201 0.39645691722403 0.10101308572676 127.600 > 19 20 Te 0.33333333333333 0.66666666666667 0.55624410430779 127.600 > 20 21 Te 0.19822845861201 0.80177154138799 0.10101308572676 127.600 > 21 22 Te 0.80177154138799 0.19822845861201 0.60101308572676 127.600 > 22 *23 Cl 0.00000000000000 0.00000000000000 0.26953752990615 35.453 > 23 24 Cl 0.00000000000000 0.00000000000000 0.76953752990615 35.453 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.297939661739099 0.000000000000000 0.000000000000000 b -5.648969830869549 9.784302757489826 0.000000000000000 c 0.000000000000000 0.000000000000000 16.050355880000001 Atomic positions (fractional): *1 K 0.12410084417110 0.87589915582890 0.25637728211019 39.098 > 1 2 K 0.12410084417110 0.87589915582890 0.75637728211019 39.098 > 1 3 K 0.75179831165780 0.87589915582890 0.25637728211019 39.098 > 2 4 K 0.75179831165780 0.87589915582890 0.75637728211019 39.098 > 2 *5 K 0.95667432214427 0.47833716107213 0.16084185357484 39.098 > 3 6 K 0.95667432214427 0.47833716107213 0.66084185357484 39.098 > 3 7 K 0.52166283892787 0.47833716107213 0.16084185357484 39.098 > 4 8 K 0.52166283892787 0.47833716107213 0.66084185357484 39.098 > 4 9 K 0.87589915582890 0.75179831165780 0.00637728211019 39.098 > 5 10 K 0.87589915582890 0.75179831165780 0.50637728211019 39.098 > 5 11 K 0.24820168834220 0.12410084417110 0.00637728211019 39.098 > 6 12 K 0.24820168834220 0.12410084417110 0.50637728211019 39.098 > 6 13 K 0.52166283892787 0.04332567785573 0.16084185357484 39.098 > 7 14 K 0.52166283892787 0.04332567785573 0.66084185357484 39.098 > 7 15 K 0.12410084417110 0.24820168834220 0.25637728211019 39.098 > 8 16 K 0.12410084417110 0.24820168834220 0.75637728211019 39.098 > 8 17 K 0.87589915582890 0.12410084417110 0.00637728211019 39.098 > 9 18 K 0.87589915582890 0.12410084417110 0.50637728211019 39.098 > 9 19 K 0.04332567785573 0.52166283892787 0.41084185357484 39.098 > 10 20 K 0.04332567785573 0.52166283892787 0.91084185357484 39.098 > 10 21 K 0.47833716107213 0.95667432214427 0.41084185357484 39.098 > 11 22 K 0.47833716107213 0.95667432214427 0.91084185357484 39.098 > 11 23 K 0.47833716107213 0.52166283892787 0.41084185357484 39.098 > 12 24 K 0.47833716107213 0.52166283892787 0.91084185357484 39.098 > 12 *25 In 0.66666666666667 0.33333333333333 0.35423217724779 114.818 > 13 26 In 0.66666666666667 0.33333333333333 0.85423217724779 114.818 > 13 27 In 0.33333333333333 0.66666666666667 0.10423217724779 114.818 > 14 28 In 0.33333333333333 0.66666666666667 0.60423217724779 114.818 > 14 *29 Te 0.39645691722403 0.19822845861201 0.30050654286338 127.600 > 15 30 Te 0.39645691722403 0.19822845861201 0.80050654286338 127.600 > 15 31 Te 0.60354308277597 0.80177154138799 0.05050654286338 127.600 > 16 32 Te 0.60354308277597 0.80177154138799 0.55050654286338 127.600 > 16 *33 Te 0.66666666666667 0.33333333333333 0.02812205215390 127.600 > 17 34 Te 0.66666666666667 0.33333333333333 0.52812205215390 127.600 > 17 35 Te 0.80177154138799 0.60354308277597 0.30050654286338 127.600 > 18 36 Te 0.80177154138799 0.60354308277597 0.80050654286338 127.600 > 18 37 Te 0.19822845861201 0.39645691722403 0.05050654286338 127.600 > 19 38 Te 0.19822845861201 0.39645691722403 0.55050654286338 127.600 > 19 39 Te 0.33333333333333 0.66666666666667 0.27812205215390 127.600 > 20 40 Te 0.33333333333333 0.66666666666667 0.77812205215390 127.600 > 20 41 Te 0.19822845861201 0.80177154138799 0.05050654286338 127.600 > 21 42 Te 0.19822845861201 0.80177154138799 0.55050654286338 127.600 > 21 43 Te 0.80177154138799 0.19822845861201 0.30050654286338 127.600 > 22 44 Te 0.80177154138799 0.19822845861201 0.80050654286338 127.600 > 22 *45 Cl 0.00000000000000 0.00000000000000 0.13476876495308 35.453 > 23 46 Cl 0.00000000000000 0.00000000000000 0.63476876495308 35.453 > 23 47 Cl 0.00000000000000 0.00000000000000 0.38476876495308 35.453 > 24 48 Cl 0.00000000000000 0.00000000000000 0.88476876495308 35.453 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3685692 0.0000000 0.0000000 0.0000000 4.3685692 0.0000000 0.0000000 0.0000000 4.4853424 -------------------------- Born effective charges -------------------------- 1 K 1.3008927 0.0684952 -0.0923662 0.0684952 1.3799841 0.0533276 -0.1805688 0.1042514 1.1211275 2 K 1.3008927 -0.0684952 0.0923662 -0.0684952 1.3799841 0.0533276 0.1805688 0.1042514 1.1211275 3 K 1.2478866 0.3357230 -0.2093130 0.3357230 0.8602270 -0.1208469 -0.0395937 -0.0228594 1.1414310 4 K 1.2478866 -0.3357230 0.2093130 -0.3357230 0.8602270 -0.1208469 0.0395937 -0.0228594 1.1414310 5 K 1.4195299 0.0000000 -0.0000000 0.0000000 1.2613470 0.1066553 0.0000000 0.2085029 1.1211275 6 K 1.3008927 -0.0684952 -0.0923662 -0.0684952 1.3799841 -0.0533276 -0.1805688 -0.1042514 1.1211275 7 K 0.6663972 -0.0000000 -0.0000000 0.0000000 1.4417164 0.2416938 0.0000000 0.0457189 1.1414310 8 K 1.4195299 0.0000000 0.0000000 0.0000000 1.2613470 -0.1066553 0.0000000 -0.2085029 1.1211275 9 K 1.3008927 0.0684952 0.0923662 0.0684952 1.3799841 -0.0533276 0.1805688 -0.1042514 1.1211275 10 K 1.2478866 0.3357230 0.2093130 0.3357230 0.8602270 0.1208469 0.0395937 0.0228594 1.1414310 11 K 0.6663972 -0.0000000 0.0000000 0.0000000 1.4417164 -0.2416938 0.0000000 -0.0457189 1.1414310 12 K 1.2478866 -0.3357230 -0.2093130 -0.3357230 0.8602270 0.1208469 -0.0395937 0.0228594 1.1414310 13 In 1.9672309 0.0000000 0.0000000 0.0000000 1.9672309 0.0000000 0.0000000 -0.0000000 2.1987991 14 In 1.9672309 0.0000000 0.0000000 0.0000000 1.9672309 0.0000000 0.0000000 -0.0000000 2.1987991 15 Te -2.0543275 -0.1635018 -0.3080260 -0.1635018 -1.8655318 -0.1778389 -0.2881745 -0.1663776 -1.7363361 16 Te -2.0543275 -0.1635018 0.3080260 -0.1635018 -1.8655318 0.1778389 0.2881745 0.1663776 -1.7363361 17 Te -1.6177346 0.0000000 0.0000000 0.0000000 -1.6177346 0.0000000 0.0000000 -0.0000000 -2.4824598 18 Te -1.7711340 0.0000000 -0.0000000 0.0000000 -2.1487253 0.3556778 0.0000000 0.3327552 -1.7363361 19 Te -1.7711340 0.0000000 0.0000000 0.0000000 -2.1487253 -0.3556778 0.0000000 -0.3327552 -1.7363361 20 Te -1.6177346 0.0000000 0.0000000 0.0000000 -1.6177346 0.0000000 0.0000000 -0.0000000 -2.4824598 21 Te -2.0543275 0.1635018 -0.3080260 0.1635018 -1.8655318 0.1778389 -0.2881745 0.1663776 -1.7363361 22 Te -2.0543275 0.1635018 0.3080260 0.1635018 -1.8655318 -0.1778389 0.2881745 -0.1663776 -1.7363361 23 Cl -1.6531930 0.0000000 0.0000000 0.0000000 -1.6531930 0.0000000 0.0000000 -0.0000000 -1.2950065 24 Cl -1.6531930 0.0000000 0.0000000 0.0000000 -1.6531930 0.0000000 0.0000000 -0.0000000 -1.2950065 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 5256/5256 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 492 Number of blocks in projector: 342 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 99 Use standard eigh solver. Tree of FC basis block matrices: - (492, 471), data: False |-- (99, 93), data: True |-- (180, 174), data: True |-- (213, 204), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.141 Solver_block: 200 / 240 - Time: 0.160 Solver_block: 240 / 240 - Time: 0.075 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.386 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 144/144 Permutation basis: 5256/5256 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 492 Number of blocks in projector: 342 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 213 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 99 Use standard eigh solver. Tree of FC basis block matrices: - (492, 471), data: False |-- (99, 93), data: True |-- (180, 174), data: True |-- (213, 204), 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 18:22:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:22:39]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.297939661739099 0.000000000000000 0.000000000000000 b -5.648969830869549 9.784302757489826 0.000000000000000 c 0.000000000000000 0.000000000000000 8.025177940000001 Atomic positions (fractional): 1 K 0.12410084417110 0.87589915582890 0.51275456422039 39.098 2 K 0.75179831165780 0.87589915582890 0.51275456422039 39.098 3 K 0.95667432214427 0.47833716107213 0.32168370714968 39.098 4 K 0.52166283892787 0.47833716107213 0.32168370714968 39.098 5 K 0.87589915582890 0.75179831165780 0.01275456422039 39.098 6 K 0.24820168834220 0.12410084417110 0.01275456422039 39.098 7 K 0.52166283892787 0.04332567785573 0.32168370714968 39.098 8 K 0.12410084417110 0.24820168834220 0.51275456422039 39.098 9 K 0.87589915582890 0.12410084417110 0.01275456422039 39.098 10 K 0.04332567785573 0.52166283892787 0.82168370714968 39.098 11 K 0.47833716107213 0.95667432214427 0.82168370714968 39.098 12 K 0.47833716107213 0.52166283892787 0.82168370714968 39.098 13 In 0.66666666666667 0.33333333333333 0.70846435449558 114.818 14 In 0.33333333333333 0.66666666666667 0.20846435449558 114.818 15 Te 0.39645691722403 0.19822845861201 0.60101308572676 127.600 16 Te 0.60354308277597 0.80177154138799 0.10101308572676 127.600 17 Te 0.66666666666667 0.33333333333333 0.05624410430779 127.600 18 Te 0.80177154138799 0.60354308277597 0.60101308572676 127.600 19 Te 0.19822845861201 0.39645691722403 0.10101308572676 127.600 20 Te 0.33333333333333 0.66666666666667 0.55624410430779 127.600 21 Te 0.19822845861201 0.80177154138799 0.10101308572676 127.600 22 Te 0.80177154138799 0.19822845861201 0.60101308572676 127.600 23 Cl 0.00000000000000 0.00000000000000 0.26953752990615 35.453 24 Cl 0.00000000000000 0.00000000000000 0.76953752990615 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.297939661739099 0.000000000000000 0.000000000000000 b -5.648969830869549 9.784302757489826 0.000000000000000 c 0.000000000000000 0.000000000000000 16.050355880000001 Atomic positions (fractional): 1 K 0.12410084417110 0.87589915582890 0.25637728211019 39.098 > 1 2 K 0.12410084417110 0.87589915582890 0.75637728211019 39.098 > 1 3 K 0.75179831165780 0.87589915582890 0.25637728211019 39.098 > 3 4 K 0.75179831165780 0.87589915582890 0.75637728211019 39.098 > 3 5 K 0.95667432214427 0.47833716107213 0.16084185357484 39.098 > 5 6 K 0.95667432214427 0.47833716107213 0.66084185357484 39.098 > 5 7 K 0.52166283892787 0.47833716107213 0.16084185357484 39.098 > 7 8 K 0.52166283892787 0.47833716107213 0.66084185357484 39.098 > 7 9 K 0.87589915582890 0.75179831165780 0.00637728211019 39.098 > 9 10 K 0.87589915582890 0.75179831165780 0.50637728211019 39.098 > 9 11 K 0.24820168834220 0.12410084417110 0.00637728211019 39.098 > 11 12 K 0.24820168834220 0.12410084417110 0.50637728211019 39.098 > 11 13 K 0.52166283892787 0.04332567785573 0.16084185357484 39.098 > 13 14 K 0.52166283892787 0.04332567785573 0.66084185357484 39.098 > 13 15 K 0.12410084417110 0.24820168834220 0.25637728211019 39.098 > 15 16 K 0.12410084417110 0.24820168834220 0.75637728211019 39.098 > 15 17 K 0.87589915582890 0.12410084417110 0.00637728211019 39.098 > 17 18 K 0.87589915582890 0.12410084417110 0.50637728211019 39.098 > 17 19 K 0.04332567785573 0.52166283892787 0.41084185357484 39.098 > 19 20 K 0.04332567785573 0.52166283892787 0.91084185357484 39.098 > 19 21 K 0.47833716107213 0.95667432214427 0.41084185357484 39.098 > 21 22 K 0.47833716107213 0.95667432214427 0.91084185357484 39.098 > 21 23 K 0.47833716107213 0.52166283892787 0.41084185357484 39.098 > 23 24 K 0.47833716107213 0.52166283892787 0.91084185357484 39.098 > 23 25 In 0.66666666666667 0.33333333333333 0.35423217724779 114.818 > 25 26 In 0.66666666666667 0.33333333333333 0.85423217724779 114.818 > 25 27 In 0.33333333333333 0.66666666666667 0.10423217724779 114.818 > 27 28 In 0.33333333333333 0.66666666666667 0.60423217724779 114.818 > 27 29 Te 0.39645691722403 0.19822845861201 0.30050654286338 127.600 > 29 30 Te 0.39645691722403 0.19822845861201 0.80050654286338 127.600 > 29 31 Te 0.60354308277597 0.80177154138799 0.05050654286338 127.600 > 31 32 Te 0.60354308277597 0.80177154138799 0.55050654286338 127.600 > 31 33 Te 0.66666666666667 0.33333333333333 0.02812205215390 127.600 > 33 34 Te 0.66666666666667 0.33333333333333 0.52812205215390 127.600 > 33 35 Te 0.80177154138799 0.60354308277597 0.30050654286338 127.600 > 35 36 Te 0.80177154138799 0.60354308277597 0.80050654286338 127.600 > 35 37 Te 0.19822845861201 0.39645691722403 0.05050654286338 127.600 > 37 38 Te 0.19822845861201 0.39645691722403 0.55050654286338 127.600 > 37 39 Te 0.33333333333333 0.66666666666667 0.27812205215390 127.600 > 39 40 Te 0.33333333333333 0.66666666666667 0.77812205215390 127.600 > 39 41 Te 0.19822845861201 0.80177154138799 0.05050654286338 127.600 > 41 42 Te 0.19822845861201 0.80177154138799 0.55050654286338 127.600 > 41 43 Te 0.80177154138799 0.19822845861201 0.30050654286338 127.600 > 43 44 Te 0.80177154138799 0.19822845861201 0.80050654286338 127.600 > 43 45 Cl 0.00000000000000 0.00000000000000 0.13476876495308 35.453 > 45 46 Cl 0.00000000000000 0.00000000000000 0.63476876495308 35.453 > 45 47 Cl 0.00000000000000 0.00000000000000 0.38476876495308 35.453 > 47 48 Cl 0.00000000000000 0.00000000000000 0.88476876495308 35.453 > 47 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3685692 0.0000000 0.0000000 0.0000000 4.3685692 0.0000000 0.0000000 0.0000000 4.4853424 -------------------------- Born effective charges -------------------------- 1 K 1.3008927 0.0684952 -0.0923662 0.0684952 1.3799841 0.0533276 -0.1805688 0.1042514 1.1211275 2 K 1.3008927 -0.0684952 0.0923662 -0.0684952 1.3799841 0.0533276 0.1805688 0.1042514 1.1211275 3 K 1.2478866 0.3357230 -0.2093130 0.3357230 0.8602270 -0.1208469 -0.0395937 -0.0228594 1.1414310 4 K 1.2478866 -0.3357230 0.2093130 -0.3357230 0.8602270 -0.1208469 0.0395937 -0.0228594 1.1414310 5 K 1.4195299 0.0000000 -0.0000000 0.0000000 1.2613470 0.1066553 0.0000000 0.2085029 1.1211275 6 K 1.3008927 -0.0684952 -0.0923662 -0.0684952 1.3799841 -0.0533276 -0.1805688 -0.1042514 1.1211275 7 K 0.6663972 -0.0000000 -0.0000000 0.0000000 1.4417164 0.2416938 0.0000000 0.0457189 1.1414310 8 K 1.4195299 0.0000000 0.0000000 0.0000000 1.2613470 -0.1066553 0.0000000 -0.2085029 1.1211275 9 K 1.3008927 0.0684952 0.0923662 0.0684952 1.3799841 -0.0533276 0.1805688 -0.1042514 1.1211275 10 K 1.2478866 0.3357230 0.2093130 0.3357230 0.8602270 0.1208469 0.0395937 0.0228594 1.1414310 11 K 0.6663972 -0.0000000 0.0000000 0.0000000 1.4417164 -0.2416938 0.0000000 -0.0457189 1.1414310 12 K 1.2478866 -0.3357230 -0.2093130 -0.3357230 0.8602270 0.1208469 -0.0395937 0.0228594 1.1414310 13 In 1.9672309 0.0000000 0.0000000 0.0000000 1.9672309 0.0000000 0.0000000 -0.0000000 2.1987991 14 In 1.9672309 0.0000000 0.0000000 0.0000000 1.9672309 0.0000000 0.0000000 -0.0000000 2.1987991 15 Te -2.0543275 -0.1635018 -0.3080260 -0.1635018 -1.8655318 -0.1778389 -0.2881745 -0.1663776 -1.7363361 16 Te -2.0543275 -0.1635018 0.3080260 -0.1635018 -1.8655318 0.1778389 0.2881745 0.1663776 -1.7363361 17 Te -1.6177346 0.0000000 0.0000000 0.0000000 -1.6177346 0.0000000 0.0000000 -0.0000000 -2.4824598 18 Te -1.7711340 0.0000000 -0.0000000 0.0000000 -2.1487253 0.3556778 0.0000000 0.3327552 -1.7363361 19 Te -1.7711340 0.0000000 0.0000000 0.0000000 -2.1487253 -0.3556778 0.0000000 -0.3327552 -1.7363361 20 Te -1.6177346 0.0000000 0.0000000 0.0000000 -1.6177346 0.0000000 0.0000000 -0.0000000 -2.4824598 21 Te -2.0543275 0.1635018 -0.3080260 0.1635018 -1.8655318 0.1778389 -0.2881745 0.1663776 -1.7363361 22 Te -2.0543275 0.1635018 0.3080260 0.1635018 -1.8655318 -0.1778389 0.2881745 -0.1663776 -1.7363361 23 Cl -1.6531930 0.0000000 0.0000000 0.0000000 -1.6531930 0.0000000 0.0000000 -0.0000000 -1.2950065 24 Cl -1.6531930 0.0000000 0.0000000 0.0000000 -1.6531930 0.0000000 0.0000000 -0.0000000 -1.2950065 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, 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[ 33, 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[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xyx) 0.00000001 (xyx) 0.00000001 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 18:22:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:22:44]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.297939661739099 0.000000000000000 0.000000000000000 b -5.648969830869549 9.784302757489826 0.000000000000000 c 0.000000000000000 0.000000000000000 8.025177940000001 Atomic positions (fractional): 1 K 0.12410084417110 0.87589915582890 0.51275456422039 39.098 2 K 0.75179831165780 0.87589915582890 0.51275456422039 39.098 3 K 0.95667432214427 0.47833716107213 0.32168370714968 39.098 4 K 0.52166283892787 0.47833716107213 0.32168370714968 39.098 5 K 0.87589915582890 0.75179831165780 0.01275456422039 39.098 6 K 0.24820168834220 0.12410084417110 0.01275456422039 39.098 7 K 0.52166283892787 0.04332567785573 0.32168370714968 39.098 8 K 0.12410084417110 0.24820168834220 0.51275456422039 39.098 9 K 0.87589915582890 0.12410084417110 0.01275456422039 39.098 10 K 0.04332567785573 0.52166283892787 0.82168370714968 39.098 11 K 0.47833716107213 0.95667432214427 0.82168370714968 39.098 12 K 0.47833716107213 0.52166283892787 0.82168370714968 39.098 13 In 0.66666666666667 0.33333333333333 0.70846435449558 114.818 14 In 0.33333333333333 0.66666666666667 0.20846435449558 114.818 15 Te 0.39645691722403 0.19822845861201 0.60101308572676 127.600 16 Te 0.60354308277597 0.80177154138799 0.10101308572676 127.600 17 Te 0.66666666666667 0.33333333333333 0.05624410430779 127.600 18 Te 0.80177154138799 0.60354308277597 0.60101308572676 127.600 19 Te 0.19822845861201 0.39645691722403 0.10101308572676 127.600 20 Te 0.33333333333333 0.66666666666667 0.55624410430779 127.600 21 Te 0.19822845861201 0.80177154138799 0.10101308572676 127.600 22 Te 0.80177154138799 0.19822845861201 0.60101308572676 127.600 23 Cl 0.00000000000000 0.00000000000000 0.26953752990615 35.453 24 Cl 0.00000000000000 0.00000000000000 0.76953752990615 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.297939661739099 0.000000000000000 0.000000000000000 b -5.648969830869549 9.784302757489826 0.000000000000000 c 0.000000000000000 0.000000000000000 16.050355880000001 Atomic positions (fractional): 1 K 0.12410084417110 0.87589915582890 0.25637728211019 39.098 > 1 2 K 0.12410084417110 0.87589915582890 0.75637728211019 39.098 > 1 3 K 0.75179831165780 0.87589915582890 0.25637728211019 39.098 > 3 4 K 0.75179831165780 0.87589915582890 0.75637728211019 39.098 > 3 5 K 0.95667432214427 0.47833716107213 0.16084185357484 39.098 > 5 6 K 0.95667432214427 0.47833716107213 0.66084185357484 39.098 > 5 7 K 0.52166283892787 0.47833716107213 0.16084185357484 39.098 > 7 8 K 0.52166283892787 0.47833716107213 0.66084185357484 39.098 > 7 9 K 0.87589915582890 0.75179831165780 0.00637728211019 39.098 > 9 10 K 0.87589915582890 0.75179831165780 0.50637728211019 39.098 > 9 11 K 0.24820168834220 0.12410084417110 0.00637728211019 39.098 > 11 12 K 0.24820168834220 0.12410084417110 0.50637728211019 39.098 > 11 13 K 0.52166283892787 0.04332567785573 0.16084185357484 39.098 > 13 14 K 0.52166283892787 0.04332567785573 0.66084185357484 39.098 > 13 15 K 0.12410084417110 0.24820168834220 0.25637728211019 39.098 > 15 16 K 0.12410084417110 0.24820168834220 0.75637728211019 39.098 > 15 17 K 0.87589915582890 0.12410084417110 0.00637728211019 39.098 > 17 18 K 0.87589915582890 0.12410084417110 0.50637728211019 39.098 > 17 19 K 0.04332567785573 0.52166283892787 0.41084185357484 39.098 > 19 20 K 0.04332567785573 0.52166283892787 0.91084185357484 39.098 > 19 21 K 0.47833716107213 0.95667432214427 0.41084185357484 39.098 > 21 22 K 0.47833716107213 0.95667432214427 0.91084185357484 39.098 > 21 23 K 0.47833716107213 0.52166283892787 0.41084185357484 39.098 > 23 24 K 0.47833716107213 0.52166283892787 0.91084185357484 39.098 > 23 25 In 0.66666666666667 0.33333333333333 0.35423217724779 114.818 > 25 26 In 0.66666666666667 0.33333333333333 0.85423217724779 114.818 > 25 27 In 0.33333333333333 0.66666666666667 0.10423217724779 114.818 > 27 28 In 0.33333333333333 0.66666666666667 0.60423217724779 114.818 > 27 29 Te 0.39645691722403 0.19822845861201 0.30050654286338 127.600 > 29 30 Te 0.39645691722403 0.19822845861201 0.80050654286338 127.600 > 29 31 Te 0.60354308277597 0.80177154138799 0.05050654286338 127.600 > 31 32 Te 0.60354308277597 0.80177154138799 0.55050654286338 127.600 > 31 33 Te 0.66666666666667 0.33333333333333 0.02812205215390 127.600 > 33 34 Te 0.66666666666667 0.33333333333333 0.52812205215390 127.600 > 33 35 Te 0.80177154138799 0.60354308277597 0.30050654286338 127.600 > 35 36 Te 0.80177154138799 0.60354308277597 0.80050654286338 127.600 > 35 37 Te 0.19822845861201 0.39645691722403 0.05050654286338 127.600 > 37 38 Te 0.19822845861201 0.39645691722403 0.55050654286338 127.600 > 37 39 Te 0.33333333333333 0.66666666666667 0.27812205215390 127.600 > 39 40 Te 0.33333333333333 0.66666666666667 0.77812205215390 127.600 > 39 41 Te 0.19822845861201 0.80177154138799 0.05050654286338 127.600 > 41 42 Te 0.19822845861201 0.80177154138799 0.55050654286338 127.600 > 41 43 Te 0.80177154138799 0.19822845861201 0.30050654286338 127.600 > 43 44 Te 0.80177154138799 0.19822845861201 0.80050654286338 127.600 > 43 45 Cl 0.00000000000000 0.00000000000000 0.13476876495308 35.453 > 45 46 Cl 0.00000000000000 0.00000000000000 0.63476876495308 35.453 > 45 47 Cl 0.00000000000000 0.00000000000000 0.38476876495308 35.453 > 47 48 Cl 0.00000000000000 0.00000000000000 0.88476876495308 35.453 > 47 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3685692 0.0000000 0.0000000 0.0000000 4.3685692 0.0000000 0.0000000 0.0000000 4.4853424 -------------------------- Born effective charges -------------------------- 1 K 1.3008927 0.0684952 -0.0923662 0.0684952 1.3799841 0.0533276 -0.1805688 0.1042514 1.1211275 2 K 1.3008927 -0.0684952 0.0923662 -0.0684952 1.3799841 0.0533276 0.1805688 0.1042514 1.1211275 3 K 1.2478866 0.3357230 -0.2093130 0.3357230 0.8602270 -0.1208469 -0.0395937 -0.0228594 1.1414310 4 K 1.2478866 -0.3357230 0.2093130 -0.3357230 0.8602270 -0.1208469 0.0395937 -0.0228594 1.1414310 5 K 1.4195299 0.0000000 -0.0000000 0.0000000 1.2613470 0.1066553 0.0000000 0.2085029 1.1211275 6 K 1.3008927 -0.0684952 -0.0923662 -0.0684952 1.3799841 -0.0533276 -0.1805688 -0.1042514 1.1211275 7 K 0.6663972 -0.0000000 -0.0000000 0.0000000 1.4417164 0.2416938 0.0000000 0.0457189 1.1414310 8 K 1.4195299 0.0000000 0.0000000 0.0000000 1.2613470 -0.1066553 0.0000000 -0.2085029 1.1211275 9 K 1.3008927 0.0684952 0.0923662 0.0684952 1.3799841 -0.0533276 0.1805688 -0.1042514 1.1211275 10 K 1.2478866 0.3357230 0.2093130 0.3357230 0.8602270 0.1208469 0.0395937 0.0228594 1.1414310 11 K 0.6663972 -0.0000000 0.0000000 0.0000000 1.4417164 -0.2416938 0.0000000 -0.0457189 1.1414310 12 K 1.2478866 -0.3357230 -0.2093130 -0.3357230 0.8602270 0.1208469 -0.0395937 0.0228594 1.1414310 13 In 1.9672309 0.0000000 0.0000000 0.0000000 1.9672309 0.0000000 0.0000000 -0.0000000 2.1987991 14 In 1.9672309 0.0000000 0.0000000 0.0000000 1.9672309 0.0000000 0.0000000 -0.0000000 2.1987991 15 Te -2.0543275 -0.1635018 -0.3080260 -0.1635018 -1.8655318 -0.1778389 -0.2881745 -0.1663776 -1.7363361 16 Te -2.0543275 -0.1635018 0.3080260 -0.1635018 -1.8655318 0.1778389 0.2881745 0.1663776 -1.7363361 17 Te -1.6177346 0.0000000 0.0000000 0.0000000 -1.6177346 0.0000000 0.0000000 -0.0000000 -2.4824598 18 Te -1.7711340 0.0000000 -0.0000000 0.0000000 -2.1487253 0.3556778 0.0000000 0.3327552 -1.7363361 19 Te -1.7711340 0.0000000 0.0000000 0.0000000 -2.1487253 -0.3556778 0.0000000 -0.3327552 -1.7363361 20 Te -1.6177346 0.0000000 0.0000000 0.0000000 -1.6177346 0.0000000 0.0000000 -0.0000000 -2.4824598 21 Te -2.0543275 0.1635018 -0.3080260 0.1635018 -1.8655318 0.1778389 -0.2881745 0.1663776 -1.7363361 22 Te -2.0543275 0.1635018 0.3080260 0.1635018 -1.8655318 -0.1778389 0.2881745 -0.1663776 -1.7363361 23 Cl -1.6531930 0.0000000 0.0000000 0.0000000 -1.6531930 0.0000000 0.0000000 -0.0000000 -1.2950065 24 Cl -1.6531930 0.0000000 0.0000000 0.0000000 -1.6531930 0.0000000 0.0000000 -0.0000000 -1.2950065 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xyx) 0.00000001 (xyx) 0.00000001 (xxy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 295, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.705 ( -0.000 0.000 0.000) 0.000 0.705 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 -0.000 0.000) 0.000 0.987 ( 0.000 0.000 -0.000) 0.000 1.162 ( -0.000 -0.000 0.000) 0.000 1.326 ( -0.000 0.000 0.000) 0.000 1.382 ( 0.000 -0.000 -0.000) 0.000 1.382 ( -0.000 0.000 -0.000) 0.000 1.427 ( 0.000 -0.000 -0.000) 0.000 1.513 ( 0.000 -0.000 0.000) 0.000 1.513 ( 0.000 -0.000 0.000) 0.000 1.555 ( 0.000 -0.000 -0.000) 0.000 1.718 ( -0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 -0.000 0.000) 0.000 1.795 ( -0.000 -0.000 -0.000) 0.000 1.929 ( 0.000 0.000 -0.000) 0.000 1.989 ( -0.000 -0.000 0.000) 0.000 1.989 ( -0.000 0.000 -0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.148 ( -0.000 0.000 0.000) 0.000 2.148 ( -0.000 -0.000 0.000) 0.000 2.206 ( 0.000 0.000 -0.000) 0.000 2.206 ( 0.000 -0.000 -0.000) 0.000 2.367 ( -0.000 0.000 0.000) 0.000 2.450 ( -0.000 -0.000 0.000) 0.000 2.513 ( 0.000 0.000 -0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 -0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 -0.000) 0.000 2.627 ( -0.000 0.000 0.000) 0.000 2.633 ( -0.000 0.000 0.000) 0.000 2.633 ( 0.000 -0.000 -0.000) 0.000 2.734 ( -0.000 -0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 -0.000 -0.000) 0.000 2.959 ( 0.000 0.000 -0.000) 0.000 3.007 ( 0.000 -0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.340 ( -0.000 0.000 -0.000) 0.000 3.340 ( 0.000 -0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 -0.000 0.000) 0.000 3.478 ( -0.000 -0.000 0.000) 0.000 3.619 ( 0.000 0.000 -0.000) 0.000 3.676 ( -0.000 -0.000 -0.000) 0.000 3.676 ( 0.000 -0.000 -0.000) 0.000 3.710 ( 0.000 -0.000 0.000) 0.000 3.800 ( 0.000 0.000 0.000) 0.000 3.800 ( 0.000 -0.000 -0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 -0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.852 ( -0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 -0.000) 0.000 4.099 ( 0.000 0.000 -0.000) 0.000 4.109 ( 0.000 -0.000 0.000) 0.000 4.564 ( 0.000 0.000 0.000) 0.000 4.916 ( 0.000 -0.000 -0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 -0.000) 0.000 5.363 ( 0.000 0.000 -0.000) 0.000 5.363 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 13.749 7.938 0.000) 15.875 0.341 ( 14.011 8.089 0.000) 16.178 0.624 ( 24.114 13.922 0.000) 27.844 0.711 ( 0.470 0.272 0.000) 0.543 0.768 ( 4.919 2.840 0.000) 5.680 0.978 ( -1.290 -0.745 0.000) 1.490 1.051 ( 1.535 0.886 0.000) 1.772 1.108 ( -3.647 -2.106 0.000) 4.212 1.316 ( -2.232 -1.289 0.000) 2.578 1.378 ( 1.369 0.790 0.000) 1.581 1.401 ( 0.683 0.395 0.000) 0.789 1.460 ( 1.918 1.108 0.000) 2.215 1.461 ( -5.098 -2.944 0.000) 5.887 1.511 ( 0.520 0.300 0.000) 0.601 1.586 ( 4.339 2.505 0.000) 5.010 1.713 ( -2.221 -1.282 0.000) 2.565 1.724 ( 0.463 0.267 0.000) 0.534 1.794 ( -0.290 -0.167 0.000) 0.335 1.795 ( -0.199 -0.115 0.000) 0.230 1.933 ( 0.285 0.164 0.000) 0.329 2.014 ( 1.845 1.065 0.000) 2.130 2.016 ( 1.223 0.706 0.000) 1.412 2.041 ( -0.887 -0.512 0.000) 1.024 2.098 ( -3.362 -1.941 0.000) 3.882 2.145 ( -1.576 -0.910 0.000) 1.820 2.161 ( -3.406 -1.967 0.000) 3.933 2.177 ( -1.190 -0.687 0.000) 1.375 2.374 ( 0.658 0.380 0.000) 0.760 2.450 ( 0.198 0.115 0.000) 0.229 2.503 ( -0.939 -0.542 0.000) 1.085 2.506 ( -0.549 -0.317 0.000) 0.634 2.517 ( -2.426 -1.401 0.000) 2.801 2.538 ( -1.464 -0.845 0.000) 1.690 2.616 ( -0.715 -0.413 0.000) 0.826 2.631 ( 1.760 1.016 0.000) 2.032 2.643 ( -0.134 -0.077 0.000) 0.155 2.693 ( 3.350 1.934 0.000) 3.868 2.784 ( 2.488 1.436 0.000) 2.873 2.813 ( -3.778 -2.181 0.000) 4.363 2.849 ( -0.426 -0.246 0.000) 0.491 2.876 ( 3.328 1.922 0.000) 3.843 2.937 ( -1.689 -0.975 0.000) 1.951 3.006 ( -1.290 -0.745 0.000) 1.490 3.018 ( -0.021 -0.012 0.000) 0.025 3.039 ( -0.725 -0.418 0.000) 0.837 3.138 ( -1.704 -0.984 0.000) 1.967 3.297 ( -2.377 -1.372 0.000) 2.744 3.357 ( -0.438 -0.253 0.000) 0.506 3.394 ( -2.127 -1.228 0.000) 2.457 3.454 ( 2.642 1.525 0.000) 3.051 3.543 ( 4.121 2.379 0.000) 4.759 3.634 ( 0.529 0.305 0.000) 0.611 3.652 ( -1.744 -1.007 0.000) 2.014 3.674 ( -0.373 -0.216 0.000) 0.431 3.690 ( -0.709 -0.409 0.000) 0.819 3.704 ( -4.064 -2.346 0.000) 4.693 3.753 ( -4.048 -2.337 0.000) 4.674 3.814 ( -0.607 -0.350 0.000) 0.701 3.822 ( 0.115 0.066 0.000) 0.133 3.839 ( 0.516 0.298 0.000) 0.595 3.858 ( 1.178 0.680 0.000) 1.361 4.106 ( 5.063 2.923 0.000) 5.846 4.120 ( 1.592 0.919 0.000) 1.839 4.176 ( 4.136 2.388 0.000) 4.776 4.578 ( 1.064 0.614 0.000) 1.228 4.795 ( -3.179 -1.835 0.000) 3.671 4.941 ( 1.091 0.630 0.000) 1.260 4.995 ( -1.995 -1.152 0.000) 2.304 5.131 ( 1.684 0.972 0.000) 1.945 5.135 ( 1.638 0.946 0.000) 1.891 5.341 ( -1.760 -1.016 0.000) 2.032 5.469 ( -1.291 -0.745 0.000) 1.491 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 9.921 5.728 0.000) 11.456 0.646 ( 11.166 6.446 0.000) 12.893 0.723 ( 0.390 0.225 0.000) 0.450 0.894 ( 2.704 1.561 0.000) 3.122 0.898 ( -5.230 -3.019 0.000) 6.039 0.949 ( -3.474 -2.005 0.000) 4.011 0.975 ( 1.063 0.614 0.000) 1.227 1.240 ( 9.960 5.750 0.000) 11.501 1.271 ( -0.986 -0.570 0.000) 1.139 1.381 ( 2.150 1.241 0.000) 2.483 1.397 ( -0.217 -0.125 0.000) 0.250 1.398 ( 0.222 0.128 0.000) 0.257 1.472 ( -0.262 -0.151 0.000) 0.303 1.587 ( 4.230 2.442 0.000) 4.884 1.614 ( -7.047 -4.069 0.000) 8.137 1.672 ( 1.009 0.583 0.000) 1.165 1.734 ( 0.284 0.164 0.000) 0.328 1.770 ( -1.914 -1.105 0.000) 2.210 1.775 ( -0.325 -0.188 0.000) 0.375 1.943 ( 0.456 0.263 0.000) 0.527 1.989 ( -1.318 -0.761 0.000) 1.522 2.025 ( -2.215 -1.279 0.000) 2.557 2.059 ( 1.646 0.951 0.000) 1.901 2.062 ( 0.509 0.294 0.000) 0.587 2.089 ( -1.474 -0.851 0.000) 1.702 2.092 ( -1.757 -1.015 0.000) 2.029 2.166 ( -0.344 -0.198 0.000) 0.397 2.393 ( 0.693 0.400 0.000) 0.800 2.457 ( -1.699 -0.981 0.000) 1.962 2.480 ( 2.324 1.342 0.000) 2.683 2.484 ( -0.925 -0.534 0.000) 1.068 2.494 ( -0.327 -0.189 0.000) 0.378 2.511 ( -0.458 -0.264 0.000) 0.529 2.600 ( -0.701 -0.404 0.000) 0.809 2.627 ( -1.426 -0.823 0.000) 1.647 2.698 ( 3.096 1.788 0.000) 3.575 2.712 ( -3.158 -1.823 0.000) 3.646 2.768 ( 2.866 1.655 0.000) 3.309 2.790 ( -1.412 -0.815 0.000) 1.630 2.832 ( -2.269 -1.310 0.000) 2.621 2.916 ( 0.578 0.334 0.000) 0.668 2.940 ( 1.214 0.701 0.000) 1.402 3.003 ( 1.867 1.078 0.000) 2.156 3.019 ( -0.781 -0.451 0.000) 0.901 3.031 ( 0.467 0.270 0.000) 0.540 3.076 ( -3.142 -1.814 0.000) 3.628 3.256 ( -0.877 -0.507 0.000) 1.013 3.328 ( -1.123 -0.648 0.000) 1.296 3.345 ( -1.505 -0.869 0.000) 1.738 3.526 ( 2.574 1.486 0.000) 2.972 3.600 ( -2.023 -1.168 0.000) 2.336 3.614 ( -0.089 -0.051 0.000) 0.103 3.633 ( 1.274 0.736 0.000) 1.471 3.656 ( -0.376 -0.217 0.000) 0.434 3.680 ( 0.232 0.134 0.000) 0.268 3.694 ( -1.039 -0.600 0.000) 1.200 3.694 ( 1.736 1.002 0.000) 2.005 3.767 ( -2.858 -1.650 0.000) 3.300 3.822 ( -0.070 -0.041 0.000) 0.081 3.853 ( 0.497 0.287 0.000) 0.574 3.887 ( 0.759 0.438 0.000) 0.876 4.157 ( 1.067 0.616 0.000) 1.232 4.195 ( 2.101 1.213 0.000) 2.426 4.253 ( 1.845 1.065 0.000) 2.131 4.603 ( 0.740 0.428 0.000) 0.855 4.733 ( -1.558 -0.900 0.000) 1.799 4.943 ( -0.976 -0.563 0.000) 1.127 4.965 ( -0.028 -0.016 0.000) 0.033 5.170 ( 0.969 0.560 0.000) 1.119 5.182 ( 2.197 1.269 0.000) 2.537 5.288 ( -2.259 -1.304 0.000) 2.608 5.439 ( -0.943 -0.544 0.000) 1.089 ======================= Grid point 6 (4/20) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 7.194 12.460 0.000) 14.388 0.580 ( 7.481 12.957 0.000) 14.961 0.761 ( 1.736 3.007 0.000) 3.472 0.823 ( 2.289 3.964 0.000) 4.577 0.916 ( 3.555 6.157 0.000) 7.109 0.969 ( -1.499 -2.597 0.000) 2.998 1.036 ( -1.876 -3.249 0.000) 3.752 1.109 ( 4.174 7.230 0.000) 8.348 1.300 ( -2.798 -4.846 0.000) 5.596 1.314 ( -0.444 -0.769 0.000) 0.888 1.343 ( -0.775 -1.342 0.000) 1.549 1.494 ( 1.044 1.808 0.000) 2.088 1.497 ( 2.513 4.353 0.000) 5.026 1.589 ( 1.038 1.798 0.000) 2.076 1.608 ( 1.509 2.614 0.000) 3.018 1.679 ( -0.900 -1.560 0.000) 1.801 1.722 ( -0.628 -1.088 0.000) 1.257 1.775 ( -1.264 -2.189 0.000) 2.528 1.783 ( -0.821 -1.422 0.000) 1.642 1.941 ( 0.358 0.619 0.000) 0.715 1.995 ( -1.115 -1.932 0.000) 2.230 2.047 ( 0.147 0.254 0.000) 0.294 2.052 ( 0.920 1.594 0.000) 1.841 2.067 ( 0.283 0.490 0.000) 0.565 2.099 ( -1.531 -2.652 0.000) 3.062 2.109 ( -1.676 -2.903 0.000) 3.352 2.155 ( -0.644 -1.116 0.000) 1.288 2.391 ( 0.739 1.279 0.000) 1.477 2.464 ( 0.996 1.725 0.000) 1.991 2.482 ( -1.001 -1.734 0.000) 2.002 2.486 ( -0.660 -1.143 0.000) 1.319 2.502 ( -0.189 -0.327 0.000) 0.377 2.518 ( -0.888 -1.539 0.000) 1.777 2.554 ( -1.137 -1.969 0.000) 2.274 2.635 ( -0.469 -0.813 0.000) 0.938 2.690 ( 1.758 3.046 0.000) 3.517 2.726 ( -3.208 -5.556 0.000) 6.415 2.752 ( 1.706 2.954 0.000) 3.411 2.832 ( 0.495 0.858 0.000) 0.991 2.840 ( -0.163 -0.283 0.000) 0.327 2.882 ( -1.596 -2.765 0.000) 3.193 2.929 ( 0.969 1.678 0.000) 1.938 3.004 ( 0.502 0.870 0.000) 1.005 3.016 ( 0.308 0.534 0.000) 0.617 3.039 ( 0.289 0.501 0.000) 0.578 3.126 ( -0.311 -0.539 0.000) 0.623 3.261 ( -0.893 -1.546 0.000) 1.786 3.320 ( -1.903 -3.296 0.000) 3.806 3.371 ( -0.705 -1.220 0.000) 1.409 3.465 ( 0.130 0.225 0.000) 0.259 3.608 ( -0.164 -0.284 0.000) 0.328 3.610 ( -0.835 -1.447 0.000) 1.670 3.619 ( 0.114 0.198 0.000) 0.229 3.666 ( 0.441 0.764 0.000) 0.882 3.673 ( -0.503 -0.871 0.000) 1.006 3.688 ( 0.489 0.847 0.000) 0.978 3.713 ( -0.494 -0.855 0.000) 0.987 3.775 ( -1.376 -2.383 0.000) 2.752 3.837 ( 0.454 0.786 0.000) 0.907 3.848 ( -0.379 -0.656 0.000) 0.757 3.863 ( 0.333 0.577 0.000) 0.666 4.163 ( 1.534 2.657 0.000) 3.068 4.177 ( 1.775 3.074 0.000) 3.549 4.291 ( 4.108 7.115 0.000) 8.216 4.599 ( 0.690 1.195 0.000) 1.380 4.717 ( -2.911 -5.042 0.000) 5.821 4.946 ( -0.111 -0.192 0.000) 0.222 4.959 ( -1.088 -1.885 0.000) 2.177 5.157 ( 0.692 1.199 0.000) 1.384 5.178 ( 1.739 3.013 0.000) 3.479 5.309 ( -1.209 -2.094 0.000) 2.418 5.441 ( -0.984 -1.704 0.000) 1.968 ======================= Grid point 7 (5/20) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -2.520 4.365 0.000) 5.040 0.786 ( -2.855 4.945 0.000) 5.710 0.791 ( -2.931 5.077 0.000) 5.862 0.842 ( 0.147 -0.255 0.000) 0.294 0.925 ( 1.429 -2.476 0.000) 2.859 0.927 ( 2.069 -3.583 0.000) 4.138 0.967 ( -3.853 6.674 0.000) 7.707 1.189 ( 4.785 -8.288 0.000) 9.570 1.198 ( 3.080 -5.335 0.000) 6.160 1.308 ( 0.306 -0.530 0.000) 0.612 1.481 ( -2.007 3.476 0.000) 4.014 1.524 ( -1.543 2.672 0.000) 3.085 1.557 ( -3.118 5.401 0.000) 6.236 1.576 ( -2.690 4.659 0.000) 5.380 1.594 ( 0.634 -1.099 0.000) 1.269 1.666 ( 0.544 -0.942 0.000) 1.088 1.707 ( 1.910 -3.307 0.000) 3.819 1.733 ( 1.017 -1.761 0.000) 2.034 1.760 ( 0.829 -1.436 0.000) 1.658 1.951 ( -0.291 0.504 0.000) 0.582 1.970 ( 0.429 -0.743 0.000) 0.858 2.047 ( -1.381 2.392 0.000) 2.762 2.064 ( -0.038 0.065 0.000) 0.076 2.070 ( 0.248 -0.429 0.000) 0.495 2.080 ( -0.335 0.580 0.000) 0.669 2.085 ( -0.028 0.049 0.000) 0.057 2.138 ( 1.247 -2.160 0.000) 2.494 2.412 ( -0.776 1.344 0.000) 1.552 2.457 ( 0.925 -1.603 0.000) 1.851 2.464 ( -0.866 1.500 0.000) 1.732 2.492 ( 0.081 -0.141 0.000) 0.163 2.502 ( 0.124 -0.215 0.000) 0.249 2.505 ( 0.119 -0.206 0.000) 0.238 2.558 ( 1.266 -2.193 0.000) 2.532 2.596 ( -0.259 0.448 0.000) 0.517 2.651 ( 2.152 -3.727 0.000) 4.303 2.744 ( -0.450 0.779 0.000) 0.900 2.783 ( 0.865 -1.498 0.000) 1.730 2.807 ( -1.358 2.352 0.000) 2.716 2.826 ( -1.131 1.959 0.000) 2.262 2.883 ( 1.280 -2.216 0.000) 2.559 2.931 ( 0.665 -1.151 0.000) 1.329 3.024 ( -0.443 0.767 0.000) 0.886 3.033 ( -0.153 0.265 0.000) 0.306 3.042 ( -0.270 0.468 0.000) 0.541 3.123 ( -3.275 5.672 0.000) 6.550 3.246 ( 0.229 -0.397 0.000) 0.459 3.270 ( 2.626 -4.549 0.000) 5.253 3.355 ( -1.239 2.145 0.000) 2.477 3.464 ( 3.387 -5.866 0.000) 6.773 3.576 ( 0.329 -0.570 0.000) 0.658 3.594 ( 0.426 -0.738 0.000) 0.853 3.653 ( -0.432 0.749 0.000) 0.865 3.661 ( 0.078 -0.136 0.000) 0.157 3.678 ( -0.125 0.217 0.000) 0.251 3.706 ( -0.817 1.415 0.000) 1.634 3.718 ( -0.140 0.243 0.000) 0.281 3.737 ( 0.444 -0.769 0.000) 0.888 3.824 ( -0.637 1.103 0.000) 1.274 3.857 ( -0.022 0.038 0.000) 0.044 3.868 ( 1.144 -1.982 0.000) 2.289 4.194 ( -0.884 1.531 0.000) 1.768 4.211 ( -0.092 0.159 0.000) 0.183 4.390 ( -5.846 10.126 0.000) 11.692 4.611 ( -0.029 0.050 0.000) 0.058 4.645 ( 4.056 -7.025 0.000) 8.111 4.934 ( 0.056 -0.098 0.000) 0.113 4.945 ( 0.704 -1.219 0.000) 1.407 5.172 ( -0.033 0.057 0.000) 0.066 5.228 ( -1.130 1.957 0.000) 2.260 5.270 ( 0.277 -0.480 0.000) 0.554 5.419 ( 0.556 -0.963 0.000) 1.112 ======================= Grid point 31 (6/20) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( -0.000 0.000 15.171) 15.171 0.339 ( 0.000 0.000 15.171) 15.171 0.481 ( 0.000 0.000 21.492) 21.492 0.712 ( 0.000 0.000 0.118) 0.118 0.712 ( 0.000 0.000 0.118) 0.118 1.000 ( 0.000 0.000 0.990) 0.990 1.000 ( -0.000 0.000 0.990) 0.990 1.166 ( 0.000 -0.000 0.158) 0.158 1.337 ( -0.000 0.000 0.990) 0.990 1.353 ( -0.000 -0.000 -2.861) 2.861 1.353 ( 0.000 0.000 -2.861) 2.861 1.424 ( 0.000 -0.000 -0.328) 0.328 1.479 ( -0.000 0.000 -2.216) 2.216 1.479 ( 0.000 0.000 -2.216) 2.216 1.601 ( 0.000 -0.000 -7.268) 7.268 1.601 ( 0.000 0.000 -7.268) 7.268 1.666 ( 0.000 -0.000 3.253) 3.253 1.830 ( 0.000 0.000 0.812) 0.812 1.830 ( 0.000 -0.000 0.812) 0.812 1.926 ( -0.000 0.000 -0.687) 0.687 1.989 ( 0.000 -0.000 -3.774) 3.774 2.044 ( 0.000 -0.000 4.067) 4.067 2.044 ( 0.000 0.000 4.067) 4.067 2.147 ( 0.000 0.000 -4.779) 4.779 2.147 ( 0.000 -0.000 -4.779) 4.779 2.166 ( 0.000 0.000 1.294) 1.294 2.166 ( -0.000 0.000 1.294) 1.294 2.438 ( 0.000 -0.000 -1.150) 1.150 2.503 ( 0.000 0.000 -1.243) 1.243 2.503 ( 0.000 -0.000 -1.243) 1.243 2.549 ( -0.000 -0.000 -0.199) 0.199 2.559 ( 0.000 0.000 -0.422) 0.422 2.610 ( 0.000 0.000 7.325) 7.325 2.633 ( 0.000 0.000 0.230) 0.230 2.633 ( 0.000 0.000 0.230) 0.230 2.642 ( 0.000 -0.000 1.991) 1.991 2.642 ( 0.000 0.000 1.991) 1.991 2.753 ( 0.000 -0.000 1.031) 1.031 2.753 ( -0.000 -0.000 1.031) 1.031 2.899 ( -0.000 -0.000 3.779) 3.779 2.899 ( 0.000 0.000 3.779) 3.779 2.960 ( 0.000 0.000 0.433) 0.433 2.960 ( -0.000 0.000 0.433) 0.433 3.075 ( 0.000 0.000 1.818) 1.818 3.075 ( -0.000 0.000 1.818) 1.818 3.125 ( -0.000 0.000 -12.753) 12.753 3.199 ( 0.000 -0.000 4.161) 4.161 3.329 ( 0.000 -0.000 -1.326) 1.326 3.329 ( 0.000 -0.000 -1.326) 1.326 3.496 ( 0.000 -0.000 1.680) 1.680 3.582 ( 0.000 0.000 6.478) 6.478 3.677 ( 0.000 0.000 0.849) 0.849 3.677 ( -0.000 0.000 0.849) 0.849 3.696 ( 0.000 -0.000 -1.287) 1.287 3.710 ( -0.000 -0.000 -1.161) 1.161 3.740 ( 0.000 -0.000 -5.142) 5.142 3.827 ( -0.000 0.000 2.029) 2.029 3.827 ( 0.000 -0.000 2.029) 2.029 3.847 ( 0.000 0.000 -0.335) 0.335 3.847 ( 0.000 0.000 -0.335) 0.335 4.008 ( 0.000 0.000 0.226) 0.226 4.069 ( 0.000 -0.000 -2.886) 2.886 4.069 ( -0.000 0.000 -2.886) 2.886 4.099 ( 0.000 0.000 -1.278) 1.278 4.203 ( -0.000 0.000 2.586) 2.586 4.557 ( 0.000 0.000 -1.148) 1.148 5.048 ( 0.000 0.000 2.280) 2.280 5.128 ( 0.000 0.000 1.590) 1.590 5.128 ( -0.000 0.000 1.590) 1.590 5.270 ( 0.000 -0.000 -0.687) 0.687 5.343 ( 0.000 -0.000 -1.760) 1.760 5.343 ( -0.000 -0.000 -1.760) 1.760 ======================= Grid point 32 (7/20) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 9.146 5.281 8.181) 13.359 0.467 ( 8.904 5.141 9.808) 14.209 0.710 ( -0.072 -0.041 -0.342) 0.352 0.755 ( 5.109 2.950 0.504) 5.921 0.775 ( 13.818 7.978 8.154) 17.918 1.000 ( -0.354 -0.204 1.665) 1.714 1.046 ( 3.741 2.160 1.142) 4.468 1.101 ( -4.221 -2.437 -0.829) 4.944 1.302 ( -3.273 -1.890 -1.374) 4.021 1.371 ( 1.578 0.911 -0.743) 1.968 1.380 ( 0.802 0.463 -1.807) 2.031 1.422 ( 0.109 0.063 -2.571) 2.574 1.468 ( -3.677 -2.123 -0.600) 4.289 1.515 ( 3.083 1.780 -0.109) 3.561 1.581 ( 3.625 2.093 -1.979) 4.630 1.623 ( 1.613 0.931 -6.258) 6.530 1.695 ( 0.323 0.186 2.107) 2.140 1.807 ( -0.328 -0.189 -1.806) 1.845 1.813 ( -1.549 -0.894 0.006) 1.788 1.906 ( -1.201 -0.693 -1.642) 2.150 1.980 ( -0.777 -0.449 -1.659) 1.886 2.042 ( -1.229 -0.709 1.705) 2.218 2.060 ( 0.164 0.095 1.384) 1.396 2.088 ( -2.181 -1.259 -1.354) 2.859 2.103 ( -1.447 -0.836 -2.617) 3.106 2.175 ( -0.246 -0.142 1.663) 1.687 2.207 ( 0.642 0.371 1.865) 2.007 2.425 ( -0.343 -0.198 -0.262) 0.475 2.459 ( -3.305 -1.908 4.593) 5.972 2.485 ( -1.075 -0.621 -0.743) 1.447 2.523 ( 0.710 0.410 -0.235) 0.853 2.528 ( -1.847 -1.067 0.896) 2.314 2.571 ( 0.426 0.246 1.390) 1.474 2.623 ( 0.256 0.148 -0.236) 0.378 2.623 ( -1.038 -0.600 1.834) 2.191 2.681 ( 0.932 0.538 3.102) 3.284 2.684 ( 2.539 1.466 -0.660) 3.005 2.769 ( 1.023 0.591 -0.227) 1.203 2.827 ( -2.046 -1.181 1.228) 2.662 2.894 ( -1.149 -0.664 3.004) 3.284 2.905 ( 1.773 1.023 3.010) 3.640 2.945 ( -0.280 -0.162 1.293) 1.332 2.978 ( 1.527 0.881 -2.020) 2.681 3.028 ( -1.088 -0.628 0.284) 1.288 3.069 ( -0.693 -0.400 1.968) 2.124 3.172 ( -1.103 -0.637 2.015) 2.384 3.198 ( 2.799 1.616 -7.302) 7.985 3.288 ( -2.349 -1.356 -1.020) 2.898 3.359 ( 0.887 0.512 -1.450) 1.775 3.542 ( -2.653 -1.532 3.599) 4.726 3.554 ( 3.668 2.117 0.892) 4.328 3.651 ( -1.833 -1.058 -0.034) 2.117 3.661 ( -2.266 -1.308 -0.088) 2.618 3.682 ( -1.423 -0.822 -1.146) 2.003 3.688 ( -0.133 -0.077 0.329) 0.363 3.716 ( -1.575 -0.909 1.044) 2.097 3.745 ( -4.028 -2.326 -0.737) 4.709 3.794 ( -1.148 -0.663 -1.578) 2.061 3.826 ( -1.038 -0.600 0.735) 1.406 3.864 ( 1.587 0.916 0.749) 1.980 3.944 ( -1.062 -0.613 7.300) 7.402 4.087 ( 1.409 0.813 -3.111) 3.511 4.114 ( 4.242 2.449 1.021) 5.004 4.175 ( 4.568 2.638 -0.429) 5.292 4.464 ( 8.398 4.849 -14.233) 17.222 4.567 ( 0.901 0.520 -1.612) 1.918 5.018 ( -1.968 -1.136 2.195) 3.159 5.113 ( -5.971 -3.447 4.694) 8.341 5.145 ( 1.428 0.824 1.296) 2.097 5.153 ( 1.252 0.723 1.599) 2.155 5.324 ( -1.563 -0.902 -1.532) 2.367 5.410 ( 0.990 0.572 -3.782) 3.951 ======================= Grid point 33 (8/20) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 6.606 3.814 3.276) 8.301 0.674 ( 10.851 6.265 1.713) 12.647 0.711 ( 0.222 0.128 -0.887) 0.923 0.848 ( 1.282 0.740 -4.606) 4.838 0.934 ( -1.503 -0.868 -0.838) 1.927 0.962 ( -2.584 -1.492 5.390) 6.161 0.967 ( -3.149 -1.818 -0.622) 3.689 1.223 ( 4.008 2.314 0.506) 4.656 1.234 ( -1.729 -0.998 -2.992) 3.596 1.392 ( 0.655 0.378 -0.908) 1.181 1.392 ( 1.225 0.707 0.357) 1.459 1.424 ( -0.305 -0.176 -3.557) 3.575 1.443 ( 4.278 2.470 2.964) 5.761 1.615 ( 4.221 2.437 1.705) 5.163 1.635 ( -1.900 -1.097 1.427) 2.617 1.674 ( 2.592 1.497 -4.043) 5.031 1.690 ( 0.324 0.187 1.021) 1.088 1.752 ( -3.501 -2.021 -1.624) 4.357 1.827 ( 0.927 0.535 -0.990) 1.459 1.893 ( 0.624 0.360 -2.949) 3.036 1.941 ( -2.393 -1.382 1.261) 3.038 1.969 ( -2.948 -1.702 -1.698) 3.804 2.028 ( -1.334 -0.770 -2.235) 2.715 2.083 ( 0.447 0.258 0.879) 1.020 2.096 ( -0.123 -0.071 0.414) 0.437 2.173 ( 0.133 0.077 4.194) 4.197 2.198 ( -0.572 -0.330 1.958) 2.066 2.396 ( -0.798 -0.461 1.186) 1.503 2.455 ( -1.174 -0.678 0.006) 1.356 2.474 ( 2.011 1.161 -0.080) 2.324 2.494 ( -0.783 -0.452 1.946) 2.146 2.517 ( -1.285 -0.742 -0.284) 1.511 2.554 ( -0.746 -0.431 2.426) 2.574 2.633 ( 2.342 1.352 3.911) 4.755 2.675 ( 2.623 1.514 -2.714) 4.067 2.686 ( -0.498 -0.287 4.042) 4.082 2.724 ( 1.184 0.683 -1.502) 2.031 2.734 ( -4.209 -2.430 2.342) 5.395 2.791 ( 0.061 0.035 -0.124) 0.143 2.832 ( -2.714 -1.567 1.313) 3.398 2.925 ( 0.184 0.106 -0.470) 0.516 2.978 ( 2.434 1.405 2.596) 3.826 2.998 ( 0.404 0.233 1.142) 1.234 3.036 ( -2.109 -1.217 2.057) 3.188 3.045 ( 1.025 0.592 1.475) 1.891 3.144 ( -0.782 -0.451 3.012) 3.144 3.234 ( 0.194 0.112 -7.054) 7.057 3.248 ( -0.909 -0.525 -1.032) 1.472 3.353 ( -0.844 -0.487 1.192) 1.539 3.514 ( 0.973 0.562 -0.639) 1.292 3.592 ( -3.423 -1.976 -1.307) 4.163 3.614 ( -0.358 -0.207 -0.013) 0.414 3.625 ( 0.962 0.556 -0.479) 1.210 3.647 ( 0.185 0.107 -1.421) 1.437 3.687 ( -1.588 -0.917 -0.976) 2.077 3.704 ( 1.576 0.910 0.836) 2.003 3.709 ( 0.108 0.062 0.676) 0.687 3.786 ( -2.003 -1.156 1.794) 2.927 3.788 ( 0.142 0.082 -1.538) 1.547 3.894 ( 0.722 0.417 0.628) 1.044 3.944 ( 0.316 0.182 8.359) 8.367 4.120 ( 0.946 0.546 -3.503) 3.669 4.190 ( 1.780 1.028 -0.590) 2.138 4.261 ( 2.138 1.234 0.382) 2.498 4.540 ( 0.214 0.124 -8.835) 8.838 4.607 ( 1.508 0.871 -5.644) 5.907 4.976 ( -1.184 -0.684 2.651) 2.983 5.024 ( -1.641 -0.947 3.468) 3.952 5.182 ( 0.797 0.460 1.195) 1.508 5.189 ( 1.905 1.100 0.602) 2.281 5.277 ( -2.005 -1.157 -0.944) 2.500 5.409 ( -0.408 -0.236 -2.517) 2.560 ======================= Grid point 37 (9/20) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 6.356 11.009 2.444) 12.945 0.646 ( 5.818 10.078 5.165) 12.732 0.740 ( 1.093 1.892 -2.029) 2.982 0.807 ( 1.987 3.442 -1.364) 4.202 0.911 ( 0.886 1.535 -1.095) 2.084 1.012 ( -2.022 -3.503 2.523) 4.767 1.024 ( -0.441 -0.763 -0.250) 0.916 1.137 ( 1.869 3.237 2.792) 4.665 1.272 ( -2.077 -3.597 -0.656) 4.205 1.306 ( -0.737 -1.277 -0.910) 1.733 1.349 ( 1.201 2.081 -0.564) 2.468 1.481 ( 1.858 3.218 -1.734) 4.100 1.508 ( 0.840 1.454 1.478) 2.237 1.569 ( 1.051 1.821 -2.684) 3.409 1.588 ( 1.574 2.727 -1.941) 3.699 1.677 ( 1.394 2.415 -1.461) 3.148 1.683 ( -0.622 -1.078 0.420) 1.314 1.783 ( -1.520 -2.632 -0.300) 3.054 1.828 ( 1.212 2.100 0.496) 2.475 1.887 ( -0.324 -0.561 -3.420) 3.481 1.953 ( -1.233 -2.135 0.104) 2.467 2.002 ( -1.014 -1.756 -2.364) 3.114 2.049 ( -0.437 -0.757 0.125) 0.882 2.093 ( 0.046 0.079 0.001) 0.092 2.097 ( -0.275 -0.476 0.098) 0.558 2.135 ( -0.590 -1.022 1.775) 2.132 2.207 ( -0.874 -1.514 3.747) 4.135 2.423 ( -0.250 -0.432 2.574) 2.622 2.428 ( 0.159 0.275 -0.994) 1.044 2.494 ( 0.185 0.320 -0.000) 0.369 2.503 ( -0.937 -1.622 1.493) 2.395 2.517 ( -0.355 -0.616 0.142) 0.725 2.558 ( -0.741 -1.283 2.814) 3.180 2.585 ( -0.314 -0.544 3.040) 3.104 2.644 ( 0.389 0.674 -0.467) 0.908 2.694 ( -1.191 -2.064 -0.269) 2.398 2.706 ( 1.101 1.907 2.250) 3.148 2.765 ( 0.828 1.433 0.329) 1.688 2.854 ( -1.034 -1.792 1.224) 2.404 2.859 ( 0.053 0.091 1.130) 1.135 2.921 ( 0.161 0.278 0.086) 0.333 2.924 ( -0.125 -0.217 3.147) 3.157 3.012 ( 0.667 1.156 -0.506) 1.427 3.015 ( 0.115 0.199 0.923) 0.951 3.055 ( -0.387 -0.670 2.659) 2.769 3.161 ( -0.316 -0.548 2.153) 2.244 3.220 ( -0.002 -0.004 -6.785) 6.785 3.256 ( -0.801 -1.387 -1.067) 1.925 3.368 ( 0.171 0.296 0.128) 0.365 3.492 ( -1.416 -2.453 1.392) 3.156 3.603 ( -0.554 -0.959 -0.559) 1.241 3.606 ( -1.052 -1.821 -0.285) 2.122 3.632 ( 0.189 0.328 0.140) 0.404 3.648 ( -0.684 -1.184 -1.666) 2.155 3.686 ( 0.083 0.143 -0.024) 0.167 3.706 ( -0.277 -0.479 0.433) 0.703 3.715 ( -0.237 -0.411 0.036) 0.476 3.759 ( -0.624 -1.081 -0.223) 1.268 3.838 ( -0.178 -0.309 -0.140) 0.383 3.868 ( 0.234 0.405 1.423) 1.497 3.934 ( -0.034 -0.059 7.750) 7.751 4.135 ( 1.793 3.105 -3.015) 4.685 4.176 ( 1.526 2.643 -0.203) 3.059 4.273 ( 3.270 5.664 -1.403) 6.689 4.533 ( 0.331 0.574 -12.194) 12.212 4.578 ( 0.368 0.637 -2.205) 2.325 4.986 ( -0.883 -1.529 2.391) 2.972 5.029 ( -1.977 -3.425 4.246) 5.802 5.173 ( 0.641 1.111 1.469) 1.950 5.183 ( 1.396 2.417 0.516) 2.839 5.295 ( -1.092 -1.891 -1.206) 2.494 5.408 ( -0.448 -0.776 -2.711) 2.855 ======================= Grid point 38 (10/20) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -1.890 3.273 -4.110) 5.583 0.775 ( -2.365 4.096 1.188) 4.877 0.820 ( -0.301 0.522 -4.368) 4.409 0.823 ( -2.185 3.785 2.608) 5.089 0.916 ( 0.209 -0.362 0.862) 0.958 0.918 ( 1.551 -2.687 -1.375) 3.394 1.010 ( -3.218 5.573 4.509) 7.858 1.142 ( 3.673 -6.362 -0.535) 7.365 1.189 ( 2.940 -5.092 0.141) 5.882 1.299 ( 1.268 -2.196 -0.983) 2.719 1.464 ( -1.316 2.279 -0.937) 2.793 1.484 ( -1.725 2.987 -4.461) 5.639 1.548 ( -1.989 3.446 -2.041) 4.471 1.597 ( 0.564 -0.977 0.659) 1.306 1.646 ( -0.080 0.138 1.787) 1.794 1.667 ( 0.190 -0.329 0.615) 0.722 1.696 ( 0.464 -0.803 0.105) 0.933 1.716 ( 0.143 -0.247 -1.144) 1.179 1.856 ( -0.815 1.412 3.573) 3.927 1.902 ( 0.142 -0.247 -4.759) 4.768 1.905 ( 0.614 -1.063 2.059) 2.397 1.995 ( -1.888 3.270 -1.817) 4.190 2.025 ( -0.221 0.383 -2.236) 2.279 2.078 ( 1.231 -2.133 -0.321) 2.483 2.097 ( -0.801 1.387 1.025) 1.901 2.154 ( 0.548 -0.950 3.358) 3.532 2.169 ( 1.287 -2.229 2.145) 3.350 2.414 ( -1.041 1.803 0.277) 2.101 2.448 ( 0.192 -0.333 -0.852) 0.934 2.468 ( 0.936 -1.621 1.538) 2.423 2.496 ( -0.340 0.588 -0.289) 0.738 2.508 ( -0.145 0.251 1.935) 1.956 2.547 ( 0.171 -0.297 2.952) 2.972 2.597 ( 1.657 -2.869 2.512) 4.158 2.647 ( 0.869 -1.505 0.723) 1.883 2.648 ( 0.826 -1.431 3.333) 3.720 2.743 ( -1.272 2.203 -0.026) 2.544 2.788 ( 0.445 -0.771 0.510) 1.026 2.831 ( -2.664 4.615 0.684) 5.373 2.838 ( -1.436 2.488 2.185) 3.609 2.916 ( 0.575 -0.996 -1.062) 1.565 2.939 ( 2.170 -3.759 3.062) 5.312 3.017 ( -0.483 0.837 0.261) 1.001 3.031 ( -0.370 0.641 1.798) 1.944 3.044 ( 0.420 -0.728 1.238) 1.497 3.158 ( -0.886 1.535 0.736) 1.919 3.210 ( 1.159 -2.007 -4.908) 5.428 3.238 ( 0.152 -0.264 -0.817) 0.872 3.370 ( -1.376 2.382 1.516) 3.141 3.470 ( 2.635 -4.564 0.444) 5.289 3.562 ( 0.195 -0.337 -1.238) 1.298 3.588 ( 0.547 -0.948 -0.453) 1.185 3.637 ( -0.317 0.549 -1.403) 1.540 3.657 ( 0.204 -0.354 -1.151) 1.222 3.693 ( 0.316 -0.547 -0.534) 0.827 3.693 ( -0.758 1.314 -1.368) 2.042 3.719 ( -0.172 0.298 0.545) 0.644 3.750 ( 0.886 -1.534 1.111) 2.091 3.824 ( -1.385 2.399 1.002) 2.946 3.877 ( 1.031 -1.785 0.946) 2.268 3.935 ( 0.240 -0.415 7.877) 7.892 4.174 ( -1.459 2.527 -2.455) 3.814 4.203 ( -0.017 0.029 -0.999) 1.000 4.350 ( -3.869 6.702 -2.991) 8.297 4.515 ( 2.061 -3.570 -9.108) 9.997 4.590 ( 0.648 -1.122 -3.226) 3.476 4.969 ( -0.082 0.142 2.901) 2.905 4.992 ( 0.900 -1.560 3.228) 3.696 5.186 ( -0.079 0.137 1.336) 1.346 5.224 ( -0.892 1.545 -0.239) 1.800 5.260 ( 0.283 -0.490 -0.786) 0.968 5.396 ( 0.420 -0.727 -2.061) 2.225 ======================= Grid point 62 (11/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -0.000 -0.000 8.516) 8.516 0.596 ( -0.000 0.000 8.516) 8.516 0.697 ( 0.000 0.000 -1.209) 1.209 0.697 ( 0.000 0.000 -1.209) 1.209 0.859 ( -0.000 0.000 14.303) 14.303 1.023 ( 0.000 0.000 1.869) 1.869 1.023 ( -0.000 -0.000 1.869) 1.869 1.152 ( -0.000 -0.000 -1.955) 1.955 1.258 ( 0.000 -0.000 -6.187) 6.187 1.258 ( 0.000 0.000 -6.187) 6.187 1.363 ( 0.000 0.000 1.425) 1.425 1.413 ( 0.000 0.000 -0.765) 0.765 1.459 ( 0.000 0.000 0.348) 0.348 1.459 ( 0.000 0.000 0.348) 0.348 1.492 ( 0.000 -0.000 -2.540) 2.540 1.492 ( 0.000 0.000 -2.540) 2.540 1.689 ( 0.000 -0.000 0.581) 0.581 1.836 ( 0.000 -0.000 0.607) 0.607 1.836 ( 0.000 0.000 0.607) 0.607 1.876 ( 0.000 0.000 -4.529) 4.529 2.018 ( 0.000 0.000 -6.702) 6.702 2.018 ( -0.000 0.000 -6.702) 6.702 2.060 ( 0.000 0.000 9.538) 9.538 2.122 ( -0.000 0.000 2.446) 2.446 2.122 ( 0.000 0.000 2.446) 2.446 2.181 ( 0.000 0.000 -0.098) 0.098 2.181 ( 0.000 0.000 -0.098) 0.098 2.404 ( -0.000 -0.000 -2.521) 2.521 2.518 ( 0.000 0.000 3.394) 3.394 2.518 ( 0.000 0.000 3.394) 3.394 2.545 ( 0.000 -0.000 -0.180) 0.180 2.550 ( 0.000 0.000 -0.431) 0.431 2.642 ( -0.000 0.000 0.306) 0.306 2.642 ( 0.000 -0.000 0.306) 0.306 2.680 ( 0.000 0.000 1.198) 1.198 2.680 ( 0.000 0.000 1.198) 1.198 2.719 ( 0.000 0.000 2.712) 2.712 2.742 ( -0.000 0.000 -2.280) 2.280 2.742 ( -0.000 0.000 -2.280) 2.280 2.877 ( 0.000 -0.000 -10.166) 10.166 2.993 ( -0.000 -0.000 2.656) 2.656 2.993 ( -0.000 -0.000 2.656) 2.656 3.007 ( 0.000 -0.000 6.287) 6.287 3.007 ( 0.000 0.000 6.287) 6.287 3.092 ( 0.000 0.000 -0.446) 0.446 3.092 ( -0.000 0.000 -0.446) 0.446 3.271 ( 0.000 0.000 -4.458) 4.458 3.271 ( 0.000 0.000 -4.458) 4.458 3.321 ( 0.000 0.000 7.112) 7.112 3.543 ( -0.000 -0.000 2.710) 2.710 3.600 ( 0.000 0.000 -5.400) 5.400 3.658 ( 0.000 0.000 -2.330) 2.330 3.689 ( 0.000 0.000 1.368) 1.368 3.689 ( 0.000 -0.000 -0.444) 0.444 3.731 ( 0.000 0.000 4.293) 4.293 3.731 ( 0.000 0.000 4.293) 4.293 3.845 ( -0.000 0.000 0.160) 0.160 3.845 ( 0.000 -0.000 0.160) 0.160 3.864 ( 0.000 0.000 1.266) 1.266 3.864 ( 0.000 0.000 1.266) 1.266 3.984 ( 0.000 0.000 -5.009) 5.009 3.984 ( 0.000 -0.000 -5.009) 5.009 4.012 ( 0.000 -0.000 0.112) 0.112 4.056 ( 0.000 0.000 -2.460) 2.460 4.282 ( 0.000 0.000 4.896) 4.896 4.502 ( 0.000 -0.000 -4.141) 4.141 5.116 ( -0.000 -0.000 3.949) 3.949 5.173 ( 0.000 -0.000 2.659) 2.659 5.173 ( 0.000 0.000 2.659) 2.659 5.245 ( -0.000 0.000 -1.743) 1.743 5.295 ( 0.000 -0.000 -2.779) 2.779 5.295 ( 0.000 0.000 -2.779) 2.779 ======================= Grid point 63 (12/20) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 1.736 1.002 7.554) 7.816 0.646 ( 3.587 2.071 5.564) 6.936 0.694 ( -0.205 -0.118 -0.771) 0.806 0.726 ( 2.402 1.387 -1.637) 3.220 0.879 ( 0.558 0.322 1.414) 1.554 1.033 ( 1.010 0.583 2.204) 2.493 1.060 ( -4.578 -2.643 -3.445) 6.309 1.148 ( 8.579 4.953 7.385) 12.356 1.249 ( -1.036 -0.598 -4.655) 4.806 1.344 ( 2.890 1.669 -1.926) 3.853 1.348 ( -2.504 -1.445 0.108) 2.893 1.393 ( -0.107 -0.062 -0.448) 0.465 1.450 ( 0.250 0.144 0.275) 0.399 1.500 ( 3.883 2.242 -0.888) 4.571 1.537 ( 3.035 1.752 -2.126) 4.099 1.539 ( 4.115 2.376 -1.958) 5.139 1.717 ( 1.787 1.032 -0.684) 2.174 1.774 ( -3.553 -2.051 1.210) 4.277 1.816 ( -1.762 -1.017 1.212) 2.369 1.850 ( -1.745 -1.008 -4.017) 4.495 1.982 ( -2.341 -1.352 -5.399) 6.038 1.997 ( -1.937 -1.118 -4.908) 5.394 2.076 ( 1.158 0.668 7.552) 7.669 2.110 ( -0.553 -0.319 2.266) 2.354 2.116 ( -0.114 -0.066 2.180) 2.184 2.189 ( 0.496 0.287 -0.791) 0.977 2.228 ( 1.959 1.131 0.556) 2.330 2.411 ( 0.866 0.500 -2.043) 2.275 2.504 ( -1.006 -0.581 2.620) 2.866 2.528 ( -1.593 -0.920 2.551) 3.145 2.546 ( -0.190 -0.109 0.578) 0.618 2.549 ( -2.537 -1.465 3.196) 4.336 2.579 ( 2.406 1.389 0.564) 2.835 2.640 ( -1.646 -0.950 1.304) 2.305 2.670 ( 0.165 0.095 1.934) 1.943 2.672 ( 1.214 0.701 -0.620) 1.533 2.732 ( 1.623 0.937 0.850) 2.058 2.748 ( 0.361 0.208 -2.353) 2.390 2.834 ( 1.219 0.704 -1.505) 2.060 2.907 ( 3.314 1.913 -6.658) 7.679 2.959 ( -2.502 -1.444 3.592) 4.609 2.964 ( -1.725 -0.996 2.314) 3.054 3.018 ( 0.605 0.349 5.260) 5.306 3.036 ( 1.329 0.767 4.677) 4.922 3.085 ( -0.674 -0.389 -0.792) 1.110 3.092 ( 0.625 0.361 -1.979) 2.106 3.241 ( -1.943 -1.122 -3.736) 4.358 3.254 ( -0.799 -0.461 0.639) 1.122 3.343 ( 1.246 0.719 2.173) 2.606 3.575 ( 2.145 1.238 1.162) 2.736 3.575 ( -2.636 -1.522 -3.414) 4.574 3.619 ( -3.169 -1.830 0.553) 3.701 3.637 ( -1.378 -0.796 -1.374) 2.103 3.651 ( -2.511 -1.450 -0.698) 2.982 3.730 ( -5.840 -3.372 -0.473) 6.760 3.735 ( 0.329 0.190 4.269) 4.285 3.751 ( -4.023 -2.322 0.026) 4.645 3.800 ( 1.093 0.631 2.983) 3.239 3.843 ( -0.243 -0.140 0.934) 0.976 3.882 ( 1.220 0.704 0.700) 1.573 3.997 ( 0.938 0.542 -5.354) 5.462 4.003 ( 3.864 2.231 -2.322) 5.029 4.154 ( 4.982 2.876 0.529) 5.777 4.159 ( 5.402 3.119 -0.232) 6.243 4.296 ( 1.386 0.800 -0.572) 1.699 4.503 ( 0.053 0.031 -4.569) 4.569 5.079 ( -2.201 -1.271 3.280) 4.149 5.157 ( -4.524 -2.612 0.256) 5.230 5.182 ( 0.752 0.434 2.174) 2.341 5.198 ( 1.290 0.745 2.816) 3.186 5.283 ( -0.981 -0.566 -2.341) 2.601 5.336 ( 1.221 0.705 -3.471) 3.746 ======================= Grid point 64 (13/20) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 2.169 1.252 -0.944) 2.676 0.685 ( -0.150 -0.086 -0.537) 0.565 0.728 ( 2.107 1.217 0.452) 2.475 0.803 ( 3.272 1.889 -1.428) 4.039 0.882 ( 0.275 0.159 -2.048) 2.072 0.955 ( -4.140 -2.390 -1.189) 4.926 1.077 ( 2.588 1.494 4.512) 5.412 1.188 ( -3.618 -2.089 -0.515) 4.210 1.260 ( 0.706 0.408 2.551) 2.679 1.320 ( 0.573 0.331 -3.675) 3.735 1.369 ( -1.742 -1.006 -2.460) 3.177 1.395 ( 0.039 0.022 -1.866) 1.866 1.510 ( 5.580 3.222 4.725) 7.990 1.608 ( 4.508 2.603 -1.192) 5.340 1.633 ( 3.802 2.195 -1.038) 4.511 1.653 ( 4.426 2.555 -1.144) 5.237 1.694 ( -1.909 -1.102 0.357) 2.234 1.751 ( -3.360 -1.940 2.439) 4.583 1.752 ( -1.626 -0.939 -2.778) 3.353 1.822 ( -0.057 -0.033 -2.192) 2.193 1.930 ( -2.852 -1.646 -2.993) 4.450 1.939 ( -0.831 -0.480 -4.516) 4.617 2.098 ( 0.697 0.403 6.003) 6.057 2.110 ( 0.372 0.215 1.831) 1.880 2.116 ( -0.030 -0.018 2.332) 2.333 2.200 ( 0.287 0.166 -1.429) 1.467 2.257 ( 0.658 0.380 4.149) 4.218 2.427 ( -0.387 -0.223 -0.551) 0.709 2.458 ( -1.000 -0.577 1.425) 1.834 2.477 ( -0.884 -0.510 2.251) 2.472 2.531 ( -1.000 -0.578 0.566) 1.286 2.540 ( -0.291 -0.168 1.179) 1.226 2.599 ( -0.890 -0.514 2.595) 2.791 2.644 ( 2.024 1.169 0.598) 2.412 2.703 ( 1.002 0.578 -1.376) 1.797 2.718 ( 3.000 1.732 3.485) 4.914 2.753 ( 0.165 0.096 3.288) 3.293 2.761 ( 0.374 0.216 -2.731) 2.765 2.798 ( -2.710 -1.565 2.548) 4.035 2.893 ( -2.233 -1.289 4.418) 5.116 2.927 ( -0.626 -0.362 0.055) 0.725 2.994 ( 2.331 1.346 -4.105) 4.909 3.034 ( 0.822 0.475 3.199) 3.337 3.038 ( -0.597 -0.345 -3.053) 3.130 3.060 ( -1.269 -0.732 -0.445) 1.531 3.137 ( 2.231 1.288 1.716) 3.096 3.204 ( -0.887 -0.512 -3.209) 3.368 3.228 ( -1.625 -0.938 4.811) 5.164 3.370 ( 0.892 0.515 -0.021) 1.030 3.508 ( -1.168 -0.674 -0.602) 1.477 3.554 ( -2.885 -1.666 -1.415) 3.619 3.599 ( -1.041 -0.601 -1.933) 2.277 3.610 ( -0.546 -0.316 -0.308) 0.702 3.618 ( 0.989 0.571 -0.448) 1.227 3.652 ( -1.285 -0.742 -2.672) 3.056 3.663 ( -2.120 -1.224 -3.432) 4.216 3.745 ( 0.371 0.214 3.865) 3.888 3.835 ( -0.324 -0.187 2.440) 2.469 3.837 ( 0.981 0.566 5.134) 5.257 3.906 ( 0.586 0.338 0.297) 0.739 4.018 ( 0.630 0.364 -5.963) 6.007 4.104 ( 4.202 2.426 0.649) 4.895 4.182 ( -1.871 -1.080 3.891) 4.451 4.262 ( 2.696 1.557 -0.044) 3.114 4.337 ( 1.138 0.657 -6.974) 7.097 4.504 ( 0.075 0.043 -5.729) 5.729 5.038 ( -0.954 -0.551 2.858) 3.063 5.075 ( -1.990 -1.149 1.395) 2.688 5.206 ( 1.078 0.623 0.998) 1.596 5.221 ( 0.549 0.317 2.528) 2.607 5.254 ( -1.232 -0.711 -1.234) 1.884 5.348 ( 0.067 0.039 -3.189) 3.190 ======================= Grid point 68 (14/20) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.840 1.456 1.282) 2.114 0.718 ( 1.929 3.341 0.277) 3.867 0.727 ( 1.701 2.946 0.473) 3.435 0.776 ( 2.240 3.879 -1.552) 4.741 0.875 ( -0.233 -0.404 -0.977) 1.083 0.979 ( -2.092 -3.624 -2.508) 4.879 1.086 ( 1.732 3.000 2.660) 4.367 1.174 ( -1.579 -2.735 0.251) 3.168 1.285 ( -0.189 -0.328 -0.014) 0.379 1.292 ( -1.603 -2.776 0.580) 3.257 1.369 ( 3.067 5.312 3.640) 7.133 1.426 ( 0.398 0.690 -2.958) 3.063 1.499 ( -0.620 -1.073 -2.165) 2.495 1.509 ( 1.778 3.080 -2.290) 4.230 1.581 ( 3.294 5.706 1.179) 6.693 1.657 ( 2.868 4.968 -1.693) 5.981 1.687 ( -1.908 -3.305 0.829) 3.905 1.774 ( -1.815 -3.145 -0.635) 3.686 1.779 ( 1.625 2.815 -1.749) 3.691 1.833 ( -0.500 -0.866 -0.793) 1.276 1.937 ( -0.632 -1.094 -4.714) 4.880 1.989 ( -0.324 -0.561 -2.873) 2.945 2.082 ( -0.394 -0.683 3.751) 3.832 2.091 ( -1.074 -1.861 0.686) 2.256 2.132 ( 1.225 2.123 4.869) 5.451 2.174 ( 0.550 0.952 1.820) 2.127 2.276 ( 0.230 0.398 2.326) 2.371 2.396 ( -0.674 -1.168 -1.994) 2.407 2.460 ( -1.308 -2.266 1.392) 2.964 2.529 ( -0.877 -1.519 0.898) 1.970 2.531 ( 0.281 0.486 2.947) 3.000 2.539 ( -0.282 -0.488 1.172) 1.301 2.614 ( -0.422 -0.730 2.230) 2.384 2.634 ( 1.339 2.320 0.913) 2.830 2.642 ( -0.037 -0.064 2.066) 2.067 2.706 ( 1.029 1.782 0.246) 2.072 2.754 ( 0.438 0.759 1.391) 1.645 2.764 ( 0.639 1.106 -0.012) 1.277 2.881 ( 0.358 0.621 0.307) 0.780 2.887 ( -0.842 -1.459 1.398) 2.189 2.929 ( -1.037 -1.796 0.812) 2.227 2.948 ( 0.253 0.438 -2.215) 2.272 3.035 ( -0.704 -1.219 0.319) 1.444 3.036 ( 0.576 0.997 2.640) 2.881 3.068 ( -0.622 -1.077 -1.224) 1.745 3.124 ( 1.536 2.661 0.668) 3.145 3.215 ( -0.628 -1.087 -3.116) 3.360 3.239 ( -0.653 -1.132 4.088) 4.292 3.364 ( 0.789 1.367 -0.116) 1.582 3.515 ( -2.105 -3.646 -0.265) 4.218 3.574 ( -1.301 -2.253 -1.419) 2.964 3.595 ( -1.303 -2.256 -0.480) 2.649 3.611 ( 0.687 1.191 -1.069) 1.742 3.618 ( -1.077 -1.865 -0.973) 2.363 3.656 ( -1.041 -1.803 -2.383) 3.164 3.674 ( -1.937 -3.355 -2.489) 4.604 3.754 ( 0.556 0.963 4.162) 4.308 3.813 ( 0.106 0.184 4.388) 4.393 3.857 ( 0.500 0.866 1.697) 1.970 3.893 ( 0.274 0.475 0.837) 1.001 4.036 ( 1.614 2.796 -6.082) 6.886 4.063 ( 1.949 3.376 -0.174) 3.902 4.191 ( -0.239 -0.413 4.169) 4.196 4.247 ( 2.551 4.419 -0.876) 5.178 4.327 ( 0.998 1.728 -5.819) 6.152 4.501 ( -0.160 -0.277 -5.255) 5.265 5.045 ( -0.861 -1.492 2.880) 3.356 5.087 ( -1.884 -3.264 1.379) 4.013 5.201 ( 0.725 1.255 1.213) 1.890 5.216 ( 0.489 0.847 2.641) 2.817 5.264 ( -0.676 -1.170 -1.626) 2.114 5.345 ( 0.014 0.024 -3.205) 3.205 ======================= Grid point 69 (15/20) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.232 -0.403 -1.600) 1.667 0.750 ( -1.836 3.180 -2.720) 4.569 0.774 ( -1.096 1.899 -1.974) 2.950 0.838 ( -0.625 1.082 -3.324) 3.551 0.884 ( 0.109 -0.189 0.024) 0.220 0.912 ( 0.523 -0.906 -1.040) 1.475 1.119 ( -0.770 1.333 4.081) 4.362 1.181 ( -1.174 2.034 -1.207) 2.640 1.204 ( 1.404 -2.431 5.310) 6.006 1.282 ( 2.697 -4.670 -0.241) 5.398 1.396 ( -2.335 4.044 -3.152) 5.634 1.460 ( -1.179 2.042 -0.907) 2.527 1.491 ( 0.962 -1.666 -0.708) 2.049 1.583 ( 2.723 -4.716 -1.719) 5.711 1.633 ( 0.948 -1.642 -0.667) 2.010 1.679 ( -0.586 1.014 -0.789) 1.412 1.691 ( -0.010 0.017 -0.774) 0.774 1.720 ( -0.306 0.530 -0.174) 0.636 1.810 ( -1.632 2.826 -0.602) 3.318 1.825 ( -0.276 0.478 -1.639) 1.730 1.953 ( -0.878 1.521 -3.759) 4.149 1.956 ( -1.554 2.692 -2.814) 4.193 2.072 ( 1.773 -3.072 0.720) 3.619 2.076 ( 0.495 -0.858 4.262) 4.375 2.157 ( -1.520 2.633 5.302) 6.112 2.221 ( -0.652 1.130 2.736) 3.032 2.238 ( 1.090 -1.888 4.893) 5.356 2.384 ( 1.380 -2.389 -1.556) 3.167 2.448 ( -0.325 0.563 -0.119) 0.661 2.489 ( 1.233 -2.135 -0.136) 2.469 2.522 ( -1.450 2.511 2.032) 3.540 2.549 ( 0.005 -0.009 1.115) 1.115 2.603 ( -0.363 0.629 2.542) 2.643 2.642 ( 1.455 -2.520 1.538) 3.291 2.679 ( -0.920 1.594 1.987) 2.708 2.723 ( 0.879 -1.522 3.190) 3.642 2.759 ( -0.337 0.584 2.470) 2.561 2.780 ( 0.123 -0.213 -0.331) 0.412 2.853 ( -3.067 5.312 0.954) 6.207 2.881 ( -0.123 0.213 1.953) 1.969 2.921 ( 0.308 -0.533 1.337) 1.472 2.970 ( 1.814 -3.142 -0.760) 3.707 3.008 ( 0.289 -0.501 -5.228) 5.260 3.036 ( 0.787 -1.363 -2.736) 3.156 3.062 ( -0.326 0.565 2.222) 2.315 3.170 ( -0.846 1.465 3.523) 3.909 3.201 ( -0.045 0.078 -1.620) 1.623 3.212 ( 0.373 -0.646 4.169) 4.235 3.390 ( -0.966 1.674 -0.323) 1.960 3.468 ( 1.842 -3.190 -1.182) 3.868 3.538 ( -0.296 0.512 -0.426) 0.729 3.576 ( 0.362 -0.627 -0.750) 1.042 3.599 ( 0.881 -1.525 -1.930) 2.612 3.604 ( 0.603 -1.045 -2.847) 3.093 3.644 ( 0.056 -0.097 -3.193) 3.195 3.652 ( -0.248 0.429 -2.447) 2.496 3.767 ( -0.918 1.590 4.335) 4.708 3.812 ( 0.939 -1.626 4.794) 5.148 3.866 ( -0.961 1.664 2.350) 3.036 3.899 ( 0.518 -0.897 0.864) 1.349 4.068 ( -2.116 3.664 -5.438) 6.891 4.140 ( 0.640 -1.108 -6.059) 6.192 4.145 ( 0.302 -0.524 9.231) 9.250 4.303 ( -1.150 1.992 -1.220) 2.604 4.341 ( 0.219 -0.380 -5.471) 5.489 4.496 ( 0.321 -0.556 -5.900) 5.935 5.031 ( -0.005 0.009 2.615) 2.615 5.049 ( 0.645 -1.118 1.897) 2.294 5.223 ( -0.422 0.731 0.367) 0.921 5.226 ( -0.104 0.181 2.220) 2.229 5.243 ( 0.173 -0.299 -0.753) 0.828 5.343 ( 0.191 -0.331 -2.854) 2.879 ======================= Grid point 93 (16/20) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.000 -0.000 -0.910) 0.910 0.678 ( 0.000 0.000 -0.910) 0.910 0.678 ( 0.000 -0.000 0.910) 0.910 0.678 ( 0.000 -0.000 0.910) 0.910 1.069 ( 0.000 -0.000 -6.443) 6.443 1.069 ( 0.000 -0.000 6.443) 6.443 1.116 ( 0.000 0.000 -6.723) 6.723 1.116 ( 0.000 -0.000 -6.723) 6.723 1.116 ( 0.000 0.000 6.723) 6.723 1.116 ( 0.000 0.000 6.723) 6.723 1.392 ( 0.000 -0.000 -1.237) 1.237 1.392 ( 0.000 0.000 1.237) 1.237 1.472 ( -0.000 -0.000 -0.446) 0.446 1.472 ( 0.000 -0.000 -0.446) 0.446 1.472 ( 0.000 0.000 0.446) 0.446 1.472 ( 0.000 0.000 0.446) 0.446 1.757 ( 0.000 0.000 -5.684) 5.684 1.757 ( -0.000 0.000 5.684) 5.684 1.888 ( 0.000 -0.000 -4.802) 4.802 1.888 ( 0.000 -0.000 -4.802) 4.802 1.888 ( -0.000 0.000 4.802) 4.802 1.888 ( 0.000 0.000 4.802) 4.802 2.163 ( 0.000 -0.000 -1.533) 1.533 2.163 ( 0.000 0.000 -1.533) 1.533 2.163 ( -0.000 -0.000 1.533) 1.533 2.163 ( 0.000 0.000 1.533) 1.533 2.282 ( 0.000 -0.000 -9.702) 9.702 2.282 ( 0.000 0.000 9.702) 9.702 2.544 ( 0.000 -0.000 -0.107) 0.107 2.544 ( 0.000 -0.000 0.107) 0.107 2.611 ( 0.000 -0.000 -4.076) 4.076 2.611 ( 0.000 0.000 -4.076) 4.076 2.611 ( 0.000 0.000 4.076) 4.076 2.611 ( 0.000 0.000 4.076) 4.076 2.696 ( 0.000 0.000 -0.982) 0.982 2.696 ( 0.000 0.000 -0.982) 0.982 2.696 ( 0.000 0.000 0.982) 0.982 2.696 ( 0.000 0.000 0.982) 0.982 2.750 ( 0.000 0.000 -2.059) 2.059 2.750 ( -0.000 0.000 2.059) 2.059 3.052 ( 0.000 0.000 -2.568) 2.568 3.052 ( 0.000 -0.000 -2.568) 2.568 3.052 ( 0.000 -0.000 2.568) 2.568 3.052 ( 0.000 0.000 2.568) 2.568 3.151 ( -0.000 0.000 -6.587) 6.587 3.151 ( -0.000 0.000 -6.587) 6.587 3.151 ( 0.000 0.000 6.587) 6.587 3.151 ( -0.000 -0.000 6.587) 6.587 3.471 ( 0.000 -0.000 -6.881) 6.881 3.471 ( 0.000 0.000 6.881) 6.881 3.603 ( 0.000 -0.000 -2.883) 2.883 3.603 ( 0.000 0.000 2.883) 2.883 3.695 ( 0.000 -0.000 -0.591) 0.591 3.695 ( 0.000 0.000 0.591) 0.591 3.828 ( 0.000 0.000 -3.381) 3.381 3.828 ( -0.000 0.000 -3.381) 3.381 3.828 ( 0.000 0.000 3.381) 3.381 3.828 ( -0.000 0.000 3.381) 3.381 3.890 ( 0.000 -0.000 -2.487) 2.487 3.890 ( -0.000 -0.000 -2.487) 2.487 3.890 ( -0.000 0.000 2.487) 2.487 3.890 ( 0.000 0.000 2.487) 2.487 4.019 ( 0.000 0.000 -0.883) 0.883 4.019 ( 0.000 -0.000 0.883) 0.883 4.396 ( 0.000 0.000 -5.701) 5.701 4.396 ( -0.000 0.000 5.701) 5.701 5.194 ( -0.000 -0.000 -3.234) 3.234 5.194 ( 0.000 0.000 3.234) 3.234 5.233 ( -0.000 0.000 -3.037) 3.037 5.233 ( 0.000 0.000 -3.037) 3.037 5.233 ( 0.000 -0.000 3.037) 3.037 5.233 ( -0.000 -0.000 3.037) 3.037 ======================= Grid point 95 (17/20) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 0.653 0.377 -0.626) 0.980 0.688 ( 0.653 0.377 0.626) 0.980 0.691 ( 0.864 0.499 -2.011) 2.245 0.691 ( 0.864 0.499 2.011) 2.245 0.957 ( -3.536 -2.042 -5.817) 7.107 0.957 ( -3.536 -2.042 5.817) 7.107 1.125 ( 0.870 0.502 -6.197) 6.278 1.125 ( 0.870 0.502 6.197) 6.278 1.276 ( 6.025 3.479 -4.703) 8.398 1.276 ( 6.025 3.479 4.703) 8.398 1.377 ( -2.098 -1.211 -1.494) 2.847 1.377 ( -2.098 -1.211 1.494) 2.847 1.490 ( 2.232 1.289 -2.664) 3.706 1.490 ( 2.232 1.289 2.664) 3.706 1.502 ( 3.393 1.959 -1.135) 4.079 1.502 ( 3.393 1.959 1.135) 4.079 1.752 ( -0.202 -0.116 -3.927) 3.934 1.752 ( -0.202 -0.116 3.927) 3.934 1.853 ( -2.170 -1.253 -5.663) 6.192 1.853 ( -2.170 -1.253 5.663) 6.192 1.883 ( -0.806 -0.466 -5.086) 5.171 1.883 ( -0.806 -0.466 5.086) 5.171 2.156 ( -0.356 -0.205 -2.093) 2.133 2.156 ( -0.356 -0.205 2.093) 2.133 2.158 ( -0.389 -0.225 -1.364) 1.436 2.158 ( -0.389 -0.225 1.364) 1.436 2.314 ( 2.310 1.334 -7.244) 7.719 2.314 ( 2.310 1.334 7.244) 7.719 2.544 ( -0.366 -0.212 -0.791) 0.897 2.544 ( -0.366 -0.212 0.791) 0.897 2.578 ( -2.683 -1.549 -1.335) 3.373 2.578 ( -2.683 -1.549 1.335) 3.373 2.627 ( 1.528 0.882 -2.988) 3.470 2.627 ( 1.528 0.882 2.988) 3.470 2.688 ( -0.510 -0.294 -2.516) 2.584 2.688 ( -0.510 -0.294 2.516) 2.584 2.711 ( 2.548 1.471 -2.360) 3.771 2.711 ( 2.548 1.471 2.360) 3.771 2.811 ( 2.949 1.703 -1.443) 3.699 2.811 ( 2.949 1.703 1.443) 3.699 3.029 ( -2.096 -1.210 -3.230) 4.036 3.029 ( -2.096 -1.210 3.230) 4.036 3.037 ( -1.368 -0.790 -3.432) 3.778 3.037 ( -1.368 -0.790 3.432) 3.778 3.138 ( -0.869 -0.502 -5.794) 5.880 3.138 ( -0.869 -0.502 5.794) 5.880 3.170 ( 1.921 1.109 -6.166) 6.553 3.170 ( 1.921 1.109 6.166) 6.553 3.459 ( -0.947 -0.547 -6.416) 6.509 3.459 ( -0.947 -0.547 6.416) 6.509 3.604 ( 0.145 0.084 -1.600) 1.609 3.604 ( 0.145 0.084 1.600) 1.609 3.646 ( -3.062 -1.768 -0.478) 3.568 3.646 ( -3.062 -1.768 0.478) 3.568 3.731 ( -7.184 -4.148 -0.816) 8.335 3.731 ( -7.184 -4.148 0.816) 8.335 3.835 ( 0.512 0.295 -3.517) 3.566 3.835 ( 0.512 0.295 3.517) 3.566 3.898 ( 0.622 0.359 -2.177) 2.293 3.898 ( 0.622 0.359 2.177) 2.293 3.901 ( 3.616 2.088 -5.912) 7.238 3.901 ( 3.616 2.088 5.912) 7.238 4.149 ( 6.248 3.608 -0.284) 7.221 4.149 ( 6.248 3.608 0.284) 7.221 4.387 ( -0.785 -0.453 -6.189) 6.255 4.387 ( -0.785 -0.453 6.189) 6.255 5.137 ( -3.077 -1.776 -2.045) 4.099 5.137 ( -3.077 -1.776 2.045) 4.099 5.231 ( -0.131 -0.076 -2.502) 2.506 5.231 ( -0.131 -0.076 2.502) 2.506 5.264 ( 1.200 0.693 -3.407) 3.678 5.264 ( 1.200 0.693 3.407) 3.678 ======================= Grid point 97 (18/20) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.267 0.154 -1.967) 1.991 0.700 ( 0.267 0.154 1.967) 1.991 0.710 ( 0.566 0.327 -4.874) 4.918 0.710 ( 0.566 0.327 4.874) 4.918 0.910 ( -0.758 -0.438 -2.701) 2.839 0.910 ( -0.758 -0.438 2.701) 2.839 1.155 ( 1.268 0.732 -3.438) 3.737 1.155 ( 1.268 0.732 3.438) 3.737 1.314 ( -2.249 -1.299 -2.508) 3.610 1.314 ( -2.249 -1.299 2.508) 3.610 1.327 ( -0.233 -0.134 -3.807) 3.816 1.327 ( -0.233 -0.134 3.807) 3.816 1.600 ( 5.538 3.197 -3.211) 7.155 1.600 ( 5.538 3.197 3.211) 7.155 1.607 ( 4.075 2.353 -0.900) 4.791 1.607 ( 4.075 2.353 0.900) 4.791 1.720 ( -3.103 -1.792 -1.177) 3.772 1.720 ( -3.103 -1.792 1.177) 3.772 1.835 ( 0.637 0.368 -4.006) 4.073 1.835 ( 0.637 0.368 4.006) 4.073 1.838 ( -2.472 -1.427 -5.184) 5.918 1.838 ( -2.472 -1.427 5.184) 5.918 2.155 ( 0.099 0.057 -1.037) 1.043 2.155 ( 0.099 0.057 1.037) 1.043 2.155 ( 0.203 0.117 -2.314) 2.325 2.155 ( 0.203 0.117 2.314) 2.325 2.364 ( 1.488 0.859 -4.871) 5.165 2.364 ( 1.488 0.859 4.871) 5.165 2.513 ( -2.152 -1.243 -2.299) 3.385 2.513 ( -2.152 -1.243 2.299) 3.385 2.526 ( -0.725 -0.418 -1.944) 2.116 2.526 ( -0.725 -0.418 1.944) 2.116 2.660 ( 0.369 0.213 -2.611) 2.645 2.660 ( 0.369 0.213 2.611) 2.645 2.692 ( 1.139 0.658 -3.422) 3.666 2.692 ( 1.139 0.658 3.422) 3.666 2.783 ( 2.678 1.546 -2.628) 4.058 2.783 ( 2.678 1.546 2.628) 4.058 2.854 ( 0.352 0.203 -5.305) 5.321 2.854 ( 0.352 0.203 5.305) 5.321 2.972 ( -1.848 -1.067 -2.580) 3.348 2.972 ( -1.848 -1.067 2.580) 3.348 2.994 ( -1.624 -0.937 -4.636) 5.001 2.994 ( -1.624 -0.937 4.636) 5.001 3.123 ( -0.300 -0.173 -4.268) 4.282 3.123 ( -0.300 -0.173 4.268) 4.282 3.230 ( 2.250 1.299 -4.533) 5.225 3.230 ( 2.250 1.299 4.533) 5.225 3.430 ( -1.233 -0.712 -5.499) 5.680 3.430 ( -1.233 -0.712 5.499) 5.680 3.578 ( -2.084 -1.203 -2.703) 3.619 3.578 ( -2.084 -1.203 2.703) 3.619 3.608 ( 0.157 0.090 -0.256) 0.313 3.608 ( 0.157 0.090 0.256) 0.313 3.609 ( -2.541 -1.467 -1.782) 3.433 3.609 ( -2.541 -1.467 1.782) 3.433 3.846 ( 0.288 0.166 -3.619) 3.634 3.846 ( 0.288 0.166 3.619) 3.634 3.912 ( 0.375 0.216 -1.788) 1.840 3.912 ( 0.375 0.216 1.788) 1.840 3.976 ( 2.020 1.166 -7.886) 8.224 3.976 ( 2.020 1.166 7.886) 8.224 4.258 ( 2.604 1.503 -0.785) 3.108 4.258 ( 2.604 1.503 0.785) 3.108 4.362 ( -0.966 -0.558 -7.568) 7.650 4.362 ( -0.966 -0.558 7.568) 7.650 5.080 ( -1.396 -0.806 -0.958) 1.876 5.080 ( -1.396 -0.806 0.958) 1.876 5.229 ( -0.086 -0.049 -1.173) 1.177 5.229 ( -0.086 -0.049 1.173) 1.177 5.281 ( 0.308 0.178 -3.142) 3.162 5.281 ( 0.308 0.178 3.142) 3.162 ======================= Grid point 105 (19/20) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.639 1.107 -3.262) 3.504 0.696 ( 0.639 1.107 3.262) 3.504 0.719 ( 0.748 1.295 -0.928) 1.760 0.719 ( 0.748 1.295 0.928) 1.760 0.913 ( -1.044 -1.808 -3.596) 4.158 0.913 ( -1.044 -1.808 3.596) 4.158 1.142 ( 0.753 1.304 -2.861) 3.233 1.142 ( 0.753 1.304 2.861) 3.233 1.301 ( -1.068 -1.851 -1.264) 2.483 1.301 ( -1.068 -1.851 1.264) 2.483 1.406 ( 1.396 2.418 -1.169) 3.027 1.406 ( 1.396 2.418 1.169) 3.027 1.471 ( 0.557 0.965 -1.050) 1.531 1.471 ( 0.557 0.965 1.050) 1.531 1.615 ( 3.063 5.306 -1.856) 6.402 1.615 ( 3.063 5.306 1.856) 6.402 1.730 ( -1.920 -3.326 -2.766) 4.732 1.730 ( -1.920 -3.326 2.766) 4.732 1.813 ( 0.370 0.641 -4.747) 4.805 1.813 ( 0.370 0.641 4.747) 4.805 1.896 ( 0.039 0.067 -4.527) 4.527 1.896 ( 0.039 0.067 4.527) 4.527 2.113 ( -0.865 -1.498 -0.246) 1.747 2.113 ( -0.865 -1.498 0.246) 1.747 2.199 ( 1.361 2.358 -0.222) 2.731 2.199 ( 1.361 2.358 0.222) 2.731 2.340 ( 0.366 0.635 -3.870) 3.939 2.340 ( 0.366 0.635 3.870) 3.939 2.510 ( -1.844 -3.194 -2.640) 4.536 2.510 ( -1.844 -3.194 2.640) 4.536 2.553 ( -0.048 -0.083 -0.262) 0.279 2.553 ( -0.048 -0.083 0.262) 0.279 2.651 ( -0.337 -0.584 -1.012) 1.216 2.651 ( -0.337 -0.584 1.012) 1.216 2.684 ( 1.367 2.367 -2.362) 3.613 2.684 ( 1.367 2.367 2.362) 3.613 2.777 ( 2.097 3.632 -0.755) 4.261 2.777 ( 2.097 3.632 0.755) 4.261 2.848 ( 0.860 1.490 -0.552) 1.807 2.848 ( 0.860 1.490 0.552) 1.807 2.978 ( -1.963 -3.401 -0.674) 3.984 2.978 ( -1.963 -3.401 0.674) 3.984 3.005 ( -1.347 -2.333 -1.314) 2.997 3.005 ( -1.347 -2.333 1.314) 2.997 3.130 ( -0.034 -0.059 -4.502) 4.503 3.130 ( -0.034 -0.059 4.502) 4.503 3.217 ( 1.804 3.125 -4.921) 6.102 3.217 ( 1.804 3.125 4.921) 6.102 3.435 ( -1.012 -1.752 -5.546) 5.904 3.435 ( -1.012 -1.752 5.546) 5.904 3.595 ( -1.529 -2.648 -1.336) 3.337 3.595 ( -1.529 -2.648 1.336) 3.337 3.604 ( -0.513 -0.888 -0.303) 1.069 3.604 ( -0.513 -0.888 0.303) 1.069 3.623 ( -2.250 -3.897 -1.228) 4.664 3.623 ( -2.250 -3.897 1.228) 4.664 3.856 ( 0.721 1.248 -3.183) 3.494 3.856 ( 0.721 1.248 3.183) 3.494 3.905 ( 0.237 0.411 -0.788) 0.920 3.905 ( 0.237 0.411 0.788) 0.920 3.959 ( 1.551 2.687 -5.037) 5.916 3.959 ( 1.551 2.687 5.037) 5.916 4.240 ( 2.382 4.126 -0.172) 4.768 4.240 ( 2.382 4.126 0.172) 4.768 4.368 ( -0.748 -1.295 -7.037) 7.194 4.368 ( -0.748 -1.295 7.037) 7.194 5.089 ( -1.281 -2.218 -1.132) 2.800 5.089 ( -1.281 -2.218 1.132) 2.800 5.230 ( -0.014 -0.024 -1.578) 1.578 5.230 ( -0.014 -0.024 1.578) 1.578 5.278 ( 0.266 0.461 -3.160) 3.205 5.278 ( 0.266 0.461 3.160) 3.205 ======================= Grid point 107 (20/20) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -0.716 1.241 -5.496) 5.680 0.721 ( -0.716 1.241 5.496) 5.680 0.727 ( -0.586 1.015 -2.155) 2.453 0.727 ( -0.586 1.015 2.155) 2.453 0.891 ( 0.687 -1.191 -0.658) 1.524 0.891 ( 0.687 -1.191 0.658) 1.524 1.164 ( -0.187 0.324 -0.711) 0.804 1.164 ( -0.187 0.324 0.711) 0.804 1.275 ( 0.463 -0.802 -0.857) 1.262 1.275 ( 0.463 -0.802 0.857) 1.262 1.397 ( -2.733 4.734 -3.211) 6.340 1.397 ( -2.733 4.734 3.211) 6.340 1.537 ( 2.926 -5.067 -2.665) 6.429 1.537 ( 2.926 -5.067 2.665) 6.429 1.643 ( 1.525 -2.642 -1.512) 3.404 1.643 ( 1.525 -2.642 1.512) 3.404 1.693 ( -0.681 1.180 -1.020) 1.702 1.693 ( -0.681 1.180 1.020) 1.702 1.838 ( -0.897 1.554 -0.312) 1.822 1.838 ( -0.897 1.554 0.312) 1.822 1.888 ( -1.260 2.182 -0.811) 2.647 1.888 ( -1.260 2.182 0.811) 2.647 2.102 ( 0.898 -1.555 -0.875) 1.997 2.102 ( 0.898 -1.555 0.875) 1.997 2.234 ( -2.345 4.062 -1.496) 4.923 2.234 ( -2.345 4.062 1.496) 4.923 2.341 ( 1.709 -2.959 -3.701) 5.037 2.341 ( 1.709 -2.959 3.701) 5.037 2.466 ( 0.787 -1.363 -1.706) 2.321 2.466 ( 0.787 -1.363 1.706) 2.321 2.550 ( -0.526 0.911 -0.706) 1.267 2.550 ( -0.526 0.911 0.706) 1.267 2.645 ( 0.493 -0.854 -1.205) 1.557 2.645 ( 0.493 -0.854 1.205) 1.557 2.719 ( -0.843 1.461 -1.721) 2.410 2.719 ( -0.843 1.461 1.721) 2.410 2.832 ( -0.930 1.611 -1.858) 2.629 2.832 ( -0.930 1.611 1.858) 2.629 2.860 ( -0.678 1.174 -4.887) 5.072 2.860 ( -0.678 1.174 4.887) 5.072 2.931 ( 1.341 -2.323 -1.594) 3.120 2.931 ( 1.341 -2.323 1.594) 3.120 2.968 ( 0.783 -1.357 -3.052) 3.431 2.968 ( 0.783 -1.357 3.052) 3.431 3.131 ( -0.319 0.552 -3.775) 3.828 3.131 ( -0.319 0.552 3.775) 3.828 3.263 ( -0.844 1.462 -2.921) 3.373 3.263 ( -0.844 1.462 2.921) 3.373 3.405 ( 0.750 -1.298 -3.775) 4.062 3.405 ( 0.750 -1.298 3.775) 4.062 3.558 ( 0.314 -0.544 -1.938) 2.038 3.558 ( 0.314 -0.544 1.938) 2.038 3.569 ( 0.877 -1.520 -0.589) 1.851 3.569 ( 0.877 -1.520 0.589) 1.851 3.612 ( -0.046 0.079 -0.730) 0.735 3.612 ( -0.046 0.079 0.730) 0.735 3.871 ( -0.955 1.654 -2.767) 3.362 3.871 ( -0.955 1.654 2.767) 3.362 3.910 ( 0.275 -0.476 -0.529) 0.762 3.910 ( 0.275 -0.476 0.529) 0.762 3.990 ( -0.109 0.188 -4.950) 4.954 3.990 ( -0.109 0.188 4.950) 4.954 4.289 ( -0.717 1.242 -0.950) 1.720 4.289 ( -0.717 1.242 0.950) 1.720 4.347 ( 0.429 -0.742 -8.132) 8.177 4.347 ( 0.429 -0.742 8.132) 8.177 5.064 ( 0.285 -0.494 -0.449) 0.726 5.064 ( 0.285 -0.494 0.449) 0.726 5.230 ( -0.077 0.134 -0.483) 0.507 5.230 ( -0.077 0.134 0.483) 0.507 5.282 ( 0.017 -0.029 -2.898) 2.898 5.282 ( 0.017 -0.029 2.898) 2.898 =================== 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 3/10800 10.0 35.082 35.082 29.606 -0.000 0.000 0.000 3/10800 20.0 7.376 7.376 6.060 -0.000 0.000 0.000 3/10800 30.0 3.315 3.315 2.747 -0.000 0.000 0.000 3/10800 40.0 2.000 2.000 1.707 -0.000 0.000 0.000 3/10800 50.0 1.411 1.411 1.244 -0.000 0.000 0.000 3/10800 60.0 1.089 1.089 0.988 -0.000 0.000 0.000 3/10800 70.0 0.890 0.890 0.825 -0.000 0.000 0.000 3/10800 80.0 0.754 0.754 0.712 -0.000 0.000 0.000 3/10800 90.0 0.655 0.655 0.628 -0.000 0.000 0.000 3/10800 100.0 0.581 0.581 0.562 -0.000 0.000 0.000 3/10800 110.0 0.522 0.522 0.510 -0.000 0.000 0.000 3/10800 120.0 0.474 0.474 0.467 -0.000 0.000 0.000 3/10800 130.0 0.435 0.435 0.430 -0.000 0.000 0.000 3/10800 140.0 0.401 0.401 0.400 -0.000 0.000 0.000 3/10800 150.0 0.373 0.373 0.373 -0.000 0.000 0.000 3/10800 160.0 0.348 0.348 0.350 -0.000 0.000 0.000 3/10800 170.0 0.327 0.327 0.329 -0.000 0.000 0.000 3/10800 180.0 0.308 0.308 0.311 -0.000 0.000 0.000 3/10800 190.0 0.291 0.291 0.295 -0.000 0.000 0.000 3/10800 200.0 0.276 0.276 0.280 -0.000 0.000 0.000 3/10800 210.0 0.263 0.263 0.267 -0.000 0.000 0.000 3/10800 220.0 0.251 0.251 0.255 -0.000 0.000 0.000 3/10800 230.0 0.239 0.239 0.244 -0.000 0.000 0.000 3/10800 240.0 0.229 0.229 0.233 -0.000 0.000 0.000 3/10800 250.0 0.220 0.220 0.224 -0.000 0.000 0.000 3/10800 260.0 0.211 0.211 0.216 -0.000 0.000 0.000 3/10800 270.0 0.203 0.203 0.208 -0.000 0.000 0.000 3/10800 280.0 0.196 0.196 0.200 -0.000 0.000 0.000 3/10800 290.0 0.189 0.189 0.193 -0.000 0.000 0.000 3/10800 300.0 0.183 0.183 0.187 -0.000 0.000 0.000 3/10800 310.0 0.177 0.177 0.181 -0.000 0.000 0.000 3/10800 320.0 0.171 0.171 0.175 -0.000 0.000 0.000 3/10800 330.0 0.166 0.166 0.170 -0.000 0.000 0.000 3/10800 340.0 0.161 0.161 0.165 -0.000 0.000 0.000 3/10800 350.0 0.156 0.156 0.160 -0.000 0.000 0.000 3/10800 360.0 0.152 0.152 0.156 -0.000 0.000 0.000 3/10800 370.0 0.148 0.148 0.152 -0.000 0.000 0.000 3/10800 380.0 0.144 0.144 0.148 -0.000 0.000 0.000 3/10800 390.0 0.140 0.140 0.144 -0.000 0.000 0.000 3/10800 400.0 0.137 0.137 0.140 -0.000 0.000 0.000 3/10800 410.0 0.133 0.133 0.137 -0.000 0.000 0.000 3/10800 420.0 0.130 0.130 0.134 -0.000 0.000 0.000 3/10800 430.0 0.127 0.127 0.131 -0.000 0.000 0.000 3/10800 440.0 0.124 0.124 0.128 -0.000 0.000 0.000 3/10800 450.0 0.121 0.121 0.125 -0.000 0.000 0.000 3/10800 460.0 0.119 0.119 0.122 -0.000 0.000 0.000 3/10800 470.0 0.116 0.116 0.120 -0.000 0.000 0.000 3/10800 480.0 0.114 0.114 0.117 -0.000 0.000 0.000 3/10800 490.0 0.111 0.111 0.115 -0.000 0.000 0.000 3/10800 500.0 0.109 0.109 0.112 -0.000 0.000 0.000 3/10800 510.0 0.107 0.107 0.110 -0.000 0.000 0.000 3/10800 520.0 0.105 0.105 0.108 -0.000 0.000 0.000 3/10800 530.0 0.103 0.103 0.106 -0.000 0.000 0.000 3/10800 540.0 0.101 0.101 0.104 -0.000 0.000 0.000 3/10800 550.0 0.099 0.099 0.102 -0.000 0.000 0.000 3/10800 560.0 0.097 0.097 0.100 -0.000 0.000 0.000 3/10800 570.0 0.096 0.096 0.099 -0.000 0.000 0.000 3/10800 580.0 0.094 0.094 0.097 -0.000 0.000 0.000 3/10800 590.0 0.093 0.093 0.095 -0.000 0.000 0.000 3/10800 600.0 0.091 0.091 0.094 -0.000 0.000 0.000 3/10800 610.0 0.089 0.089 0.092 -0.000 0.000 0.000 3/10800 620.0 0.088 0.088 0.091 -0.000 0.000 0.000 3/10800 630.0 0.087 0.087 0.089 -0.000 0.000 0.000 3/10800 640.0 0.085 0.085 0.088 -0.000 0.000 0.000 3/10800 650.0 0.084 0.084 0.087 -0.000 0.000 0.000 3/10800 660.0 0.083 0.083 0.085 -0.000 0.000 0.000 3/10800 670.0 0.081 0.081 0.084 -0.000 0.000 0.000 3/10800 680.0 0.080 0.080 0.083 -0.000 0.000 0.000 3/10800 690.0 0.079 0.079 0.082 -0.000 0.000 0.000 3/10800 700.0 0.078 0.078 0.080 -0.000 0.000 0.000 3/10800 710.0 0.077 0.077 0.079 -0.000 0.000 0.000 3/10800 720.0 0.076 0.076 0.078 -0.000 0.000 0.000 3/10800 730.0 0.075 0.075 0.077 -0.000 0.000 0.000 3/10800 740.0 0.074 0.074 0.076 -0.000 0.000 0.000 3/10800 750.0 0.073 0.073 0.075 -0.000 0.000 0.000 3/10800 760.0 0.072 0.072 0.074 -0.000 0.000 0.000 3/10800 770.0 0.071 0.071 0.073 -0.000 0.000 0.000 3/10800 780.0 0.070 0.070 0.072 -0.000 0.000 0.000 3/10800 790.0 0.069 0.069 0.071 -0.000 0.000 0.000 3/10800 800.0 0.068 0.068 0.070 -0.000 0.000 0.000 3/10800 810.0 0.067 0.067 0.070 -0.000 0.000 0.000 3/10800 820.0 0.067 0.067 0.069 -0.000 0.000 0.000 3/10800 830.0 0.066 0.066 0.068 -0.000 0.000 0.000 3/10800 840.0 0.065 0.065 0.067 -0.000 0.000 0.000 3/10800 850.0 0.064 0.064 0.066 -0.000 0.000 0.000 3/10800 860.0 0.063 0.063 0.066 -0.000 0.000 0.000 3/10800 870.0 0.063 0.063 0.065 -0.000 0.000 0.000 3/10800 880.0 0.062 0.062 0.064 -0.000 0.000 0.000 3/10800 890.0 0.061 0.061 0.063 -0.000 0.000 0.000 3/10800 900.0 0.061 0.061 0.063 -0.000 0.000 0.000 3/10800 910.0 0.060 0.060 0.062 -0.000 0.000 0.000 3/10800 920.0 0.059 0.059 0.061 -0.000 0.000 0.000 3/10800 930.0 0.059 0.059 0.061 -0.000 0.000 0.000 3/10800 940.0 0.058 0.058 0.060 -0.000 0.000 0.000 3/10800 950.0 0.057 0.057 0.059 -0.000 0.000 0.000 3/10800 960.0 0.057 0.057 0.059 -0.000 0.000 0.000 3/10800 970.0 0.056 0.056 0.058 -0.000 0.000 0.000 3/10800 980.0 0.056 0.056 0.058 -0.000 0.000 0.000 3/10800 990.0 0.055 0.055 0.057 -0.000 0.000 0.000 3/10800 1000.0 0.055 0.055 0.056 -0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m556.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:23:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|