----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:07:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.670382780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.670382780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.587294390000000 Atomic positions (fractional): *1 O 0.51798770683831 0.80990004443809 0.00000000000000 15.999 2 O 0.48201229316169 0.19009995556191 0.00000000000000 15.999 3 O 0.30990004443809 0.98201229316169 0.50000000000000 15.999 4 O 0.69009995556191 0.01798770683831 0.50000000000000 15.999 5 O 0.01798770683831 0.69009995556191 0.50000000000000 15.999 6 O 0.19009995556191 0.48201229316169 0.00000000000000 15.999 7 O 0.80990004443809 0.51798770683831 0.00000000000000 15.999 8 O 0.98201229316169 0.30990004443809 0.50000000000000 15.999 *9 Na 0.15588359590426 0.15588359590426 0.50000000000000 22.990 *10 Na 0.01459422552430 0.65177280243461 0.00000000000000 22.990 11 Na 0.15177280243461 0.48540577447570 0.50000000000000 22.990 12 Na 0.98540577447570 0.34822719756539 0.00000000000000 22.990 13 Na 0.51459422552430 0.84822719756539 0.50000000000000 22.990 14 Na 0.48540577447570 0.15177280243461 0.50000000000000 22.990 15 Na 0.65177280243461 0.01459422552430 0.00000000000000 22.990 16 Na 0.34822719756539 0.98540577447570 0.00000000000000 22.990 17 Na 0.65588359590426 0.34411640409574 0.00000000000000 22.990 18 Na 0.84411640409574 0.84411640409574 0.50000000000000 22.990 19 Na 0.84822719756539 0.51459422552430 0.50000000000000 22.990 20 Na 0.34411640409574 0.65588359590426 0.00000000000000 22.990 *21 Au 0.33210347949807 0.33210347949807 0.00000000000000 196.967 22 Au 0.16789652050193 0.83210347949807 0.50000000000000 196.967 23 Au 0.83210347949807 0.16789652050193 0.50000000000000 196.967 24 Au 0.66789652050193 0.66789652050193 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.670382780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.670382780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.587294390000000 Atomic positions (fractional): *1 O 0.51798770683831 0.80990004443809 0.00000000000000 15.999 > 1 2 O 0.48201229316169 0.19009995556191 0.00000000000000 15.999 > 2 3 O 0.30990004443809 0.98201229316169 0.50000000000000 15.999 > 3 4 O 0.69009995556191 0.01798770683831 0.50000000000000 15.999 > 4 5 O 0.01798770683831 0.69009995556191 0.50000000000000 15.999 > 5 6 O 0.19009995556191 0.48201229316169 0.00000000000000 15.999 > 6 7 O 0.80990004443809 0.51798770683831 0.00000000000000 15.999 > 7 8 O 0.98201229316169 0.30990004443809 0.50000000000000 15.999 > 8 *9 Na 0.15588359590426 0.15588359590426 0.50000000000000 22.990 > 9 *10 Na 0.01459422552430 0.65177280243461 0.00000000000000 22.990 > 10 11 Na 0.15177280243461 0.48540577447570 0.50000000000000 22.990 > 11 12 Na 0.98540577447570 0.34822719756539 0.00000000000000 22.990 > 12 13 Na 0.51459422552430 0.84822719756539 0.50000000000000 22.990 > 13 14 Na 0.48540577447570 0.15177280243461 0.50000000000000 22.990 > 14 15 Na 0.65177280243461 0.01459422552430 0.00000000000000 22.990 > 15 16 Na 0.34822719756539 0.98540577447570 0.00000000000000 22.990 > 16 17 Na 0.65588359590426 0.34411640409574 0.00000000000000 22.990 > 17 18 Na 0.84411640409574 0.84411640409574 0.50000000000000 22.990 > 18 19 Na 0.84822719756539 0.51459422552430 0.50000000000000 22.990 > 19 20 Na 0.34411640409574 0.65588359590426 0.00000000000000 22.990 > 20 *21 Au 0.33210347949807 0.33210347949807 0.00000000000000 196.967 > 21 22 Au 0.16789652050193 0.83210347949807 0.50000000000000 196.967 > 22 23 Au 0.83210347949807 0.16789652050193 0.50000000000000 196.967 > 23 24 Au 0.66789652050193 0.66789652050193 0.00000000000000 196.967 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.670382780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.670382780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.761883170000001 Atomic positions (fractional): *1 O 0.51798770683831 0.80990004443809 0.00000000000000 15.999 > 1 2 O 0.51798770683831 0.80990004443809 0.33333333333333 15.999 > 1 3 O 0.51798770683831 0.80990004443809 0.66666666666667 15.999 > 1 4 O 0.48201229316169 0.19009995556191 0.00000000000000 15.999 > 2 5 O 0.48201229316169 0.19009995556191 0.33333333333333 15.999 > 2 6 O 0.48201229316169 0.19009995556191 0.66666666666667 15.999 > 2 7 O 0.30990004443809 0.98201229316169 0.16666666666667 15.999 > 3 8 O 0.30990004443809 0.98201229316169 0.50000000000000 15.999 > 3 9 O 0.30990004443809 0.98201229316169 0.83333333333333 15.999 > 3 10 O 0.69009995556191 0.01798770683831 0.16666666666667 15.999 > 4 11 O 0.69009995556191 0.01798770683831 0.50000000000000 15.999 > 4 12 O 0.69009995556191 0.01798770683831 0.83333333333333 15.999 > 4 13 O 0.01798770683831 0.69009995556191 0.16666666666667 15.999 > 5 14 O 0.01798770683831 0.69009995556191 0.50000000000000 15.999 > 5 15 O 0.01798770683831 0.69009995556191 0.83333333333333 15.999 > 5 16 O 0.19009995556191 0.48201229316169 0.00000000000000 15.999 > 6 17 O 0.19009995556191 0.48201229316169 0.33333333333333 15.999 > 6 18 O 0.19009995556191 0.48201229316169 0.66666666666667 15.999 > 6 19 O 0.80990004443809 0.51798770683831 0.00000000000000 15.999 > 7 20 O 0.80990004443809 0.51798770683831 0.33333333333333 15.999 > 7 21 O 0.80990004443809 0.51798770683831 0.66666666666667 15.999 > 7 22 O 0.98201229316169 0.30990004443809 0.16666666666667 15.999 > 8 23 O 0.98201229316169 0.30990004443809 0.50000000000000 15.999 > 8 24 O 0.98201229316169 0.30990004443809 0.83333333333333 15.999 > 8 *25 Na 0.15588359590426 0.15588359590426 0.16666666666667 22.990 > 9 26 Na 0.15588359590426 0.15588359590426 0.50000000000000 22.990 > 9 27 Na 0.15588359590426 0.15588359590426 0.83333333333333 22.990 > 9 *28 Na 0.01459422552430 0.65177280243461 0.00000000000000 22.990 > 10 29 Na 0.01459422552430 0.65177280243461 0.33333333333333 22.990 > 10 30 Na 0.01459422552430 0.65177280243461 0.66666666666667 22.990 > 10 31 Na 0.15177280243461 0.48540577447570 0.16666666666667 22.990 > 11 32 Na 0.15177280243461 0.48540577447570 0.50000000000000 22.990 > 11 33 Na 0.15177280243461 0.48540577447570 0.83333333333333 22.990 > 11 34 Na 0.98540577447570 0.34822719756539 0.00000000000000 22.990 > 12 35 Na 0.98540577447570 0.34822719756539 0.33333333333333 22.990 > 12 36 Na 0.98540577447570 0.34822719756539 0.66666666666667 22.990 > 12 37 Na 0.51459422552430 0.84822719756539 0.16666666666667 22.990 > 13 38 Na 0.51459422552430 0.84822719756539 0.50000000000000 22.990 > 13 39 Na 0.51459422552430 0.84822719756539 0.83333333333333 22.990 > 13 40 Na 0.48540577447570 0.15177280243461 0.16666666666667 22.990 > 14 41 Na 0.48540577447570 0.15177280243461 0.50000000000000 22.990 > 14 42 Na 0.48540577447570 0.15177280243461 0.83333333333333 22.990 > 14 43 Na 0.65177280243461 0.01459422552430 0.00000000000000 22.990 > 15 44 Na 0.65177280243461 0.01459422552430 0.33333333333333 22.990 > 15 45 Na 0.65177280243461 0.01459422552430 0.66666666666667 22.990 > 15 46 Na 0.34822719756539 0.98540577447570 0.00000000000000 22.990 > 16 47 Na 0.34822719756539 0.98540577447570 0.33333333333333 22.990 > 16 48 Na 0.34822719756539 0.98540577447570 0.66666666666667 22.990 > 16 49 Na 0.65588359590426 0.34411640409574 0.00000000000000 22.990 > 17 50 Na 0.65588359590426 0.34411640409574 0.33333333333333 22.990 > 17 51 Na 0.65588359590426 0.34411640409574 0.66666666666667 22.990 > 17 52 Na 0.84411640409574 0.84411640409574 0.16666666666667 22.990 > 18 53 Na 0.84411640409574 0.84411640409574 0.50000000000000 22.990 > 18 54 Na 0.84411640409574 0.84411640409574 0.83333333333333 22.990 > 18 55 Na 0.84822719756539 0.51459422552430 0.16666666666667 22.990 > 19 56 Na 0.84822719756539 0.51459422552430 0.50000000000000 22.990 > 19 57 Na 0.84822719756539 0.51459422552430 0.83333333333333 22.990 > 19 58 Na 0.34411640409574 0.65588359590426 0.00000000000000 22.990 > 20 59 Na 0.34411640409574 0.65588359590426 0.33333333333333 22.990 > 20 60 Na 0.34411640409574 0.65588359590426 0.66666666666667 22.990 > 20 *61 Au 0.33210347949807 0.33210347949807 0.00000000000000 196.967 > 21 62 Au 0.33210347949807 0.33210347949807 0.33333333333333 196.967 > 21 63 Au 0.33210347949807 0.33210347949807 0.66666666666667 196.967 > 21 64 Au 0.16789652050193 0.83210347949807 0.16666666666667 196.967 > 22 65 Au 0.16789652050193 0.83210347949807 0.50000000000000 196.967 > 22 66 Au 0.16789652050193 0.83210347949807 0.83333333333333 196.967 > 22 67 Au 0.83210347949807 0.16789652050193 0.16666666666667 196.967 > 23 68 Au 0.83210347949807 0.16789652050193 0.50000000000000 196.967 > 23 69 Au 0.83210347949807 0.16789652050193 0.83333333333333 196.967 > 23 70 Au 0.66789652050193 0.66789652050193 0.00000000000000 196.967 > 24 71 Au 0.66789652050193 0.66789652050193 0.33333333333333 196.967 > 24 72 Au 0.66789652050193 0.66789652050193 0.66666666666667 196.967 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4666916 0.0000000 0.0000000 0.0000000 3.4666916 0.0000000 0.0000000 0.0000000 3.1350822 -------------------------- Born effective charges -------------------------- 1 O -1.9777797 0.9079023 0.0000000 0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 2 O -1.9777797 0.9079023 0.0000000 0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 3 O -1.7814448 -0.7951806 0.0000000 -0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 4 O -1.7814448 -0.7951806 0.0000000 -0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 5 O -1.9777797 -0.9079023 0.0000000 -0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 6 O -1.7814448 0.7951806 0.0000000 0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 7 O -1.7814448 0.7951806 0.0000000 0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 8 O -1.9777797 -0.9079023 0.0000000 -0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 9 Na 1.1302319 -0.0014425 0.0000000 -0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 10 Na 1.1562184 0.0719044 0.0000000 -0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 11 Na 0.9364295 0.1125880 0.0000000 -0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 12 Na 1.1562184 0.0719044 0.0000000 -0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 13 Na 1.1562184 -0.0719044 0.0000000 0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 14 Na 1.1562184 -0.0719044 0.0000000 0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 15 Na 0.9364295 -0.1125880 0.0000000 0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 16 Na 0.9364295 -0.1125880 0.0000000 0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 17 Na 1.1302319 0.0014425 0.0000000 0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 18 Na 1.1302319 -0.0014425 0.0000000 -0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 19 Na 0.9364295 0.1125880 0.0000000 -0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 20 Na 1.1302319 0.0014425 0.0000000 0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 21 Au 0.5363447 -1.6742595 0.0000000 -1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 22 Au 0.5363447 1.6742595 0.0000000 1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 23 Au 0.5363447 1.6742595 0.0000000 1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 24 Au 0.5363447 -1.6742595 0.0000000 -1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 7956/7956 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 562 Number of blocks in projector: 562 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (562, 546), data: False |-- (94, 90), data: True |-- (144, 144), data: True |-- (156, 150), data: True |-- (168, 162), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.263 Solver_block: 200 / 240 - Time: 0.269 Solver_block: 240 / 240 - Time: 0.129 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.673 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 7956/7956 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 562 Number of blocks in projector: 562 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (562, 546), data: False |-- (94, 90), data: True |-- (144, 144), data: True |-- (156, 150), data: True |-- (168, 162), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:07:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:07:27]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.670382780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.670382780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.587294390000000 Atomic positions (fractional): 1 O 0.51798770683831 0.80990004443809 0.00000000000000 15.999 2 O 0.48201229316169 0.19009995556191 0.00000000000000 15.999 3 O 0.30990004443809 0.98201229316169 0.50000000000000 15.999 4 O 0.69009995556191 0.01798770683831 0.50000000000000 15.999 5 O 0.01798770683831 0.69009995556191 0.50000000000000 15.999 6 O 0.19009995556191 0.48201229316169 0.00000000000000 15.999 7 O 0.80990004443809 0.51798770683831 0.00000000000000 15.999 8 O 0.98201229316169 0.30990004443809 0.50000000000000 15.999 9 Na 0.15588359590426 0.15588359590426 0.50000000000000 22.990 10 Na 0.01459422552430 0.65177280243461 0.00000000000000 22.990 11 Na 0.15177280243461 0.48540577447570 0.50000000000000 22.990 12 Na 0.98540577447570 0.34822719756539 0.00000000000000 22.990 13 Na 0.51459422552430 0.84822719756539 0.50000000000000 22.990 14 Na 0.48540577447570 0.15177280243461 0.50000000000000 22.990 15 Na 0.65177280243461 0.01459422552430 0.00000000000000 22.990 16 Na 0.34822719756539 0.98540577447570 0.00000000000000 22.990 17 Na 0.65588359590426 0.34411640409574 0.00000000000000 22.990 18 Na 0.84411640409574 0.84411640409574 0.50000000000000 22.990 19 Na 0.84822719756539 0.51459422552430 0.50000000000000 22.990 20 Na 0.34411640409574 0.65588359590426 0.00000000000000 22.990 21 Au 0.33210347949807 0.33210347949807 0.00000000000000 196.967 22 Au 0.16789652050193 0.83210347949807 0.50000000000000 196.967 23 Au 0.83210347949807 0.16789652050193 0.50000000000000 196.967 24 Au 0.66789652050193 0.66789652050193 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.670382780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.670382780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.761883170000001 Atomic positions (fractional): 1 O 0.51798770683831 0.80990004443809 0.00000000000000 15.999 > 1 2 O 0.51798770683831 0.80990004443809 0.33333333333333 15.999 > 1 3 O 0.51798770683831 0.80990004443809 0.66666666666667 15.999 > 1 4 O 0.48201229316169 0.19009995556191 0.00000000000000 15.999 > 4 5 O 0.48201229316169 0.19009995556191 0.33333333333333 15.999 > 4 6 O 0.48201229316169 0.19009995556191 0.66666666666667 15.999 > 4 7 O 0.30990004443809 0.98201229316169 0.16666666666667 15.999 > 7 8 O 0.30990004443809 0.98201229316169 0.50000000000000 15.999 > 7 9 O 0.30990004443809 0.98201229316169 0.83333333333333 15.999 > 7 10 O 0.69009995556191 0.01798770683831 0.16666666666667 15.999 > 10 11 O 0.69009995556191 0.01798770683831 0.50000000000000 15.999 > 10 12 O 0.69009995556191 0.01798770683831 0.83333333333333 15.999 > 10 13 O 0.01798770683831 0.69009995556191 0.16666666666667 15.999 > 13 14 O 0.01798770683831 0.69009995556191 0.50000000000000 15.999 > 13 15 O 0.01798770683831 0.69009995556191 0.83333333333333 15.999 > 13 16 O 0.19009995556191 0.48201229316169 0.00000000000000 15.999 > 16 17 O 0.19009995556191 0.48201229316169 0.33333333333333 15.999 > 16 18 O 0.19009995556191 0.48201229316169 0.66666666666667 15.999 > 16 19 O 0.80990004443809 0.51798770683831 0.00000000000000 15.999 > 19 20 O 0.80990004443809 0.51798770683831 0.33333333333333 15.999 > 19 21 O 0.80990004443809 0.51798770683831 0.66666666666667 15.999 > 19 22 O 0.98201229316169 0.30990004443809 0.16666666666667 15.999 > 22 23 O 0.98201229316169 0.30990004443809 0.50000000000000 15.999 > 22 24 O 0.98201229316169 0.30990004443809 0.83333333333333 15.999 > 22 25 Na 0.15588359590426 0.15588359590426 0.16666666666667 22.990 > 25 26 Na 0.15588359590426 0.15588359590426 0.50000000000000 22.990 > 25 27 Na 0.15588359590426 0.15588359590426 0.83333333333333 22.990 > 25 28 Na 0.01459422552430 0.65177280243461 0.00000000000000 22.990 > 28 29 Na 0.01459422552430 0.65177280243461 0.33333333333333 22.990 > 28 30 Na 0.01459422552430 0.65177280243461 0.66666666666667 22.990 > 28 31 Na 0.15177280243461 0.48540577447570 0.16666666666667 22.990 > 31 32 Na 0.15177280243461 0.48540577447570 0.50000000000000 22.990 > 31 33 Na 0.15177280243461 0.48540577447570 0.83333333333333 22.990 > 31 34 Na 0.98540577447570 0.34822719756539 0.00000000000000 22.990 > 34 35 Na 0.98540577447570 0.34822719756539 0.33333333333333 22.990 > 34 36 Na 0.98540577447570 0.34822719756539 0.66666666666667 22.990 > 34 37 Na 0.51459422552430 0.84822719756539 0.16666666666667 22.990 > 37 38 Na 0.51459422552430 0.84822719756539 0.50000000000000 22.990 > 37 39 Na 0.51459422552430 0.84822719756539 0.83333333333333 22.990 > 37 40 Na 0.48540577447570 0.15177280243461 0.16666666666667 22.990 > 40 41 Na 0.48540577447570 0.15177280243461 0.50000000000000 22.990 > 40 42 Na 0.48540577447570 0.15177280243461 0.83333333333333 22.990 > 40 43 Na 0.65177280243461 0.01459422552430 0.00000000000000 22.990 > 43 44 Na 0.65177280243461 0.01459422552430 0.33333333333333 22.990 > 43 45 Na 0.65177280243461 0.01459422552430 0.66666666666667 22.990 > 43 46 Na 0.34822719756539 0.98540577447570 0.00000000000000 22.990 > 46 47 Na 0.34822719756539 0.98540577447570 0.33333333333333 22.990 > 46 48 Na 0.34822719756539 0.98540577447570 0.66666666666667 22.990 > 46 49 Na 0.65588359590426 0.34411640409574 0.00000000000000 22.990 > 49 50 Na 0.65588359590426 0.34411640409574 0.33333333333333 22.990 > 49 51 Na 0.65588359590426 0.34411640409574 0.66666666666667 22.990 > 49 52 Na 0.84411640409574 0.84411640409574 0.16666666666667 22.990 > 52 53 Na 0.84411640409574 0.84411640409574 0.50000000000000 22.990 > 52 54 Na 0.84411640409574 0.84411640409574 0.83333333333333 22.990 > 52 55 Na 0.84822719756539 0.51459422552430 0.16666666666667 22.990 > 55 56 Na 0.84822719756539 0.51459422552430 0.50000000000000 22.990 > 55 57 Na 0.84822719756539 0.51459422552430 0.83333333333333 22.990 > 55 58 Na 0.34411640409574 0.65588359590426 0.00000000000000 22.990 > 58 59 Na 0.34411640409574 0.65588359590426 0.33333333333333 22.990 > 58 60 Na 0.34411640409574 0.65588359590426 0.66666666666667 22.990 > 58 61 Au 0.33210347949807 0.33210347949807 0.00000000000000 196.967 > 61 62 Au 0.33210347949807 0.33210347949807 0.33333333333333 196.967 > 61 63 Au 0.33210347949807 0.33210347949807 0.66666666666667 196.967 > 61 64 Au 0.16789652050193 0.83210347949807 0.16666666666667 196.967 > 64 65 Au 0.16789652050193 0.83210347949807 0.50000000000000 196.967 > 64 66 Au 0.16789652050193 0.83210347949807 0.83333333333333 196.967 > 64 67 Au 0.83210347949807 0.16789652050193 0.16666666666667 196.967 > 67 68 Au 0.83210347949807 0.16789652050193 0.50000000000000 196.967 > 67 69 Au 0.83210347949807 0.16789652050193 0.83333333333333 196.967 > 67 70 Au 0.66789652050193 0.66789652050193 0.00000000000000 196.967 > 70 71 Au 0.66789652050193 0.66789652050193 0.33333333333333 196.967 > 70 72 Au 0.66789652050193 0.66789652050193 0.66666666666667 196.967 > 70 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4666916 0.0000000 0.0000000 0.0000000 3.4666916 0.0000000 0.0000000 0.0000000 3.1350822 -------------------------- Born effective charges -------------------------- 1 O -1.9777797 0.9079023 0.0000000 0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 2 O -1.9777797 0.9079023 0.0000000 0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 3 O -1.7814448 -0.7951806 0.0000000 -0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 4 O -1.7814448 -0.7951806 0.0000000 -0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 5 O -1.9777797 -0.9079023 0.0000000 -0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 6 O -1.7814448 0.7951806 0.0000000 0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 7 O -1.7814448 0.7951806 0.0000000 0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 8 O -1.9777797 -0.9079023 0.0000000 -0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 9 Na 1.1302319 -0.0014425 0.0000000 -0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 10 Na 1.1562184 0.0719044 0.0000000 -0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 11 Na 0.9364295 0.1125880 0.0000000 -0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 12 Na 1.1562184 0.0719044 0.0000000 -0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 13 Na 1.1562184 -0.0719044 0.0000000 0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 14 Na 1.1562184 -0.0719044 0.0000000 0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 15 Na 0.9364295 -0.1125880 0.0000000 0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 16 Na 0.9364295 -0.1125880 0.0000000 0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 17 Na 1.1302319 0.0014425 0.0000000 0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 18 Na 1.1302319 -0.0014425 0.0000000 -0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 19 Na 0.9364295 0.1125880 0.0000000 -0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 20 Na 1.1302319 0.0014425 0.0000000 0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 21 Au 0.5363447 -1.6742595 0.0000000 -1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 22 Au 0.5363447 1.6742595 0.0000000 1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 23 Au 0.5363447 1.6742595 0.0000000 1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 24 Au 0.5363447 -1.6742595 0.0000000 -1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:07:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:07:35]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.670382780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.670382780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.587294390000000 Atomic positions (fractional): 1 O 0.51798770683831 0.80990004443809 0.00000000000000 15.999 2 O 0.48201229316169 0.19009995556191 0.00000000000000 15.999 3 O 0.30990004443809 0.98201229316169 0.50000000000000 15.999 4 O 0.69009995556191 0.01798770683831 0.50000000000000 15.999 5 O 0.01798770683831 0.69009995556191 0.50000000000000 15.999 6 O 0.19009995556191 0.48201229316169 0.00000000000000 15.999 7 O 0.80990004443809 0.51798770683831 0.00000000000000 15.999 8 O 0.98201229316169 0.30990004443809 0.50000000000000 15.999 9 Na 0.15588359590426 0.15588359590426 0.50000000000000 22.990 10 Na 0.01459422552430 0.65177280243461 0.00000000000000 22.990 11 Na 0.15177280243461 0.48540577447570 0.50000000000000 22.990 12 Na 0.98540577447570 0.34822719756539 0.00000000000000 22.990 13 Na 0.51459422552430 0.84822719756539 0.50000000000000 22.990 14 Na 0.48540577447570 0.15177280243461 0.50000000000000 22.990 15 Na 0.65177280243461 0.01459422552430 0.00000000000000 22.990 16 Na 0.34822719756539 0.98540577447570 0.00000000000000 22.990 17 Na 0.65588359590426 0.34411640409574 0.00000000000000 22.990 18 Na 0.84411640409574 0.84411640409574 0.50000000000000 22.990 19 Na 0.84822719756539 0.51459422552430 0.50000000000000 22.990 20 Na 0.34411640409574 0.65588359590426 0.00000000000000 22.990 21 Au 0.33210347949807 0.33210347949807 0.00000000000000 196.967 22 Au 0.16789652050193 0.83210347949807 0.50000000000000 196.967 23 Au 0.83210347949807 0.16789652050193 0.50000000000000 196.967 24 Au 0.66789652050193 0.66789652050193 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.670382780000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.670382780000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.761883170000001 Atomic positions (fractional): 1 O 0.51798770683831 0.80990004443809 0.00000000000000 15.999 > 1 2 O 0.51798770683831 0.80990004443809 0.33333333333333 15.999 > 1 3 O 0.51798770683831 0.80990004443809 0.66666666666667 15.999 > 1 4 O 0.48201229316169 0.19009995556191 0.00000000000000 15.999 > 4 5 O 0.48201229316169 0.19009995556191 0.33333333333333 15.999 > 4 6 O 0.48201229316169 0.19009995556191 0.66666666666667 15.999 > 4 7 O 0.30990004443809 0.98201229316169 0.16666666666667 15.999 > 7 8 O 0.30990004443809 0.98201229316169 0.50000000000000 15.999 > 7 9 O 0.30990004443809 0.98201229316169 0.83333333333333 15.999 > 7 10 O 0.69009995556191 0.01798770683831 0.16666666666667 15.999 > 10 11 O 0.69009995556191 0.01798770683831 0.50000000000000 15.999 > 10 12 O 0.69009995556191 0.01798770683831 0.83333333333333 15.999 > 10 13 O 0.01798770683831 0.69009995556191 0.16666666666667 15.999 > 13 14 O 0.01798770683831 0.69009995556191 0.50000000000000 15.999 > 13 15 O 0.01798770683831 0.69009995556191 0.83333333333333 15.999 > 13 16 O 0.19009995556191 0.48201229316169 0.00000000000000 15.999 > 16 17 O 0.19009995556191 0.48201229316169 0.33333333333333 15.999 > 16 18 O 0.19009995556191 0.48201229316169 0.66666666666667 15.999 > 16 19 O 0.80990004443809 0.51798770683831 0.00000000000000 15.999 > 19 20 O 0.80990004443809 0.51798770683831 0.33333333333333 15.999 > 19 21 O 0.80990004443809 0.51798770683831 0.66666666666667 15.999 > 19 22 O 0.98201229316169 0.30990004443809 0.16666666666667 15.999 > 22 23 O 0.98201229316169 0.30990004443809 0.50000000000000 15.999 > 22 24 O 0.98201229316169 0.30990004443809 0.83333333333333 15.999 > 22 25 Na 0.15588359590426 0.15588359590426 0.16666666666667 22.990 > 25 26 Na 0.15588359590426 0.15588359590426 0.50000000000000 22.990 > 25 27 Na 0.15588359590426 0.15588359590426 0.83333333333333 22.990 > 25 28 Na 0.01459422552430 0.65177280243461 0.00000000000000 22.990 > 28 29 Na 0.01459422552430 0.65177280243461 0.33333333333333 22.990 > 28 30 Na 0.01459422552430 0.65177280243461 0.66666666666667 22.990 > 28 31 Na 0.15177280243461 0.48540577447570 0.16666666666667 22.990 > 31 32 Na 0.15177280243461 0.48540577447570 0.50000000000000 22.990 > 31 33 Na 0.15177280243461 0.48540577447570 0.83333333333333 22.990 > 31 34 Na 0.98540577447570 0.34822719756539 0.00000000000000 22.990 > 34 35 Na 0.98540577447570 0.34822719756539 0.33333333333333 22.990 > 34 36 Na 0.98540577447570 0.34822719756539 0.66666666666667 22.990 > 34 37 Na 0.51459422552430 0.84822719756539 0.16666666666667 22.990 > 37 38 Na 0.51459422552430 0.84822719756539 0.50000000000000 22.990 > 37 39 Na 0.51459422552430 0.84822719756539 0.83333333333333 22.990 > 37 40 Na 0.48540577447570 0.15177280243461 0.16666666666667 22.990 > 40 41 Na 0.48540577447570 0.15177280243461 0.50000000000000 22.990 > 40 42 Na 0.48540577447570 0.15177280243461 0.83333333333333 22.990 > 40 43 Na 0.65177280243461 0.01459422552430 0.00000000000000 22.990 > 43 44 Na 0.65177280243461 0.01459422552430 0.33333333333333 22.990 > 43 45 Na 0.65177280243461 0.01459422552430 0.66666666666667 22.990 > 43 46 Na 0.34822719756539 0.98540577447570 0.00000000000000 22.990 > 46 47 Na 0.34822719756539 0.98540577447570 0.33333333333333 22.990 > 46 48 Na 0.34822719756539 0.98540577447570 0.66666666666667 22.990 > 46 49 Na 0.65588359590426 0.34411640409574 0.00000000000000 22.990 > 49 50 Na 0.65588359590426 0.34411640409574 0.33333333333333 22.990 > 49 51 Na 0.65588359590426 0.34411640409574 0.66666666666667 22.990 > 49 52 Na 0.84411640409574 0.84411640409574 0.16666666666667 22.990 > 52 53 Na 0.84411640409574 0.84411640409574 0.50000000000000 22.990 > 52 54 Na 0.84411640409574 0.84411640409574 0.83333333333333 22.990 > 52 55 Na 0.84822719756539 0.51459422552430 0.16666666666667 22.990 > 55 56 Na 0.84822719756539 0.51459422552430 0.50000000000000 22.990 > 55 57 Na 0.84822719756539 0.51459422552430 0.83333333333333 22.990 > 55 58 Na 0.34411640409574 0.65588359590426 0.00000000000000 22.990 > 58 59 Na 0.34411640409574 0.65588359590426 0.33333333333333 22.990 > 58 60 Na 0.34411640409574 0.65588359590426 0.66666666666667 22.990 > 58 61 Au 0.33210347949807 0.33210347949807 0.00000000000000 196.967 > 61 62 Au 0.33210347949807 0.33210347949807 0.33333333333333 196.967 > 61 63 Au 0.33210347949807 0.33210347949807 0.66666666666667 196.967 > 61 64 Au 0.16789652050193 0.83210347949807 0.16666666666667 196.967 > 64 65 Au 0.16789652050193 0.83210347949807 0.50000000000000 196.967 > 64 66 Au 0.16789652050193 0.83210347949807 0.83333333333333 196.967 > 64 67 Au 0.83210347949807 0.16789652050193 0.16666666666667 196.967 > 67 68 Au 0.83210347949807 0.16789652050193 0.50000000000000 196.967 > 67 69 Au 0.83210347949807 0.16789652050193 0.83333333333333 196.967 > 67 70 Au 0.66789652050193 0.66789652050193 0.00000000000000 196.967 > 70 71 Au 0.66789652050193 0.66789652050193 0.33333333333333 196.967 > 70 72 Au 0.66789652050193 0.66789652050193 0.66666666666667 196.967 > 70 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4666916 0.0000000 0.0000000 0.0000000 3.4666916 0.0000000 0.0000000 0.0000000 3.1350822 -------------------------- Born effective charges -------------------------- 1 O -1.9777797 0.9079023 0.0000000 0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 2 O -1.9777797 0.9079023 0.0000000 0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 3 O -1.7814448 -0.7951806 0.0000000 -0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 4 O -1.7814448 -0.7951806 0.0000000 -0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 5 O -1.9777797 -0.9079023 0.0000000 -0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 6 O -1.7814448 0.7951806 0.0000000 0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 7 O -1.7814448 0.7951806 0.0000000 0.9079023 -1.9777797 0.0000000 0.0000000 0.0000000 -0.9526395 8 O -1.9777797 -0.9079023 0.0000000 -0.7951806 -1.7814448 0.0000000 0.0000000 0.0000000 -0.9526395 9 Na 1.1302319 -0.0014425 0.0000000 -0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 10 Na 1.1562184 0.0719044 0.0000000 -0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 11 Na 0.9364295 0.1125880 0.0000000 -0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 12 Na 1.1562184 0.0719044 0.0000000 -0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 13 Na 1.1562184 -0.0719044 0.0000000 0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 14 Na 1.1562184 -0.0719044 0.0000000 0.1125880 0.9364295 0.0000000 0.0000000 0.0000000 1.0581142 15 Na 0.9364295 -0.1125880 0.0000000 0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 16 Na 0.9364295 -0.1125880 0.0000000 0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 17 Na 1.1302319 0.0014425 0.0000000 0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 18 Na 1.1302319 -0.0014425 0.0000000 -0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 19 Na 0.9364295 0.1125880 0.0000000 -0.0719044 1.1562184 0.0000000 0.0000000 0.0000000 1.0581142 20 Na 1.1302319 0.0014425 0.0000000 0.0014425 1.1302319 0.0000000 0.0000000 0.0000000 0.9349060 21 Au 0.5363447 -1.6742595 0.0000000 -1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 22 Au 0.5363447 1.6742595 0.0000000 1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 23 Au 0.5363447 1.6742595 0.0000000 1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 24 Au 0.5363447 -1.6742595 0.0000000 -1.6742595 0.5363447 0.0000000 0.0000000 0.0000000 -1.1458554 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 11 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.612 ( 0.000 0.000 0.000) 0.000 6.636 ( 0.000 0.000 0.000) 0.000 6.921 ( 0.000 0.000 0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 7.011 ( 0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 9.444 ( 0.000 0.000 0.000) 0.000 9.686 ( 0.000 0.000 0.000) 0.000 9.686 ( 0.000 0.000 0.000) 0.000 9.689 ( 0.000 0.000 0.000) 0.000 9.689 ( 0.000 0.000 0.000) 0.000 9.962 ( 0.000 0.000 0.000) 0.000 10.284 ( 0.000 0.000 0.000) 0.000 10.289 ( 0.000 0.000 0.000) 0.000 10.398 ( 0.000 0.000 0.000) 0.000 10.450 ( 0.000 0.000 0.000) 0.000 10.450 ( 0.000 0.000 0.000) 0.000 10.656 ( 0.000 0.000 0.000) 0.000 10.937 ( 0.000 0.000 0.000) 0.000 10.973 ( 0.000 0.000 0.000) 0.000 11.598 ( 0.000 0.000 0.000) 0.000 11.598 ( 0.000 0.000 0.000) 0.000 16.231 ( 0.000 0.000 0.000) 0.000 16.573 ( 0.000 0.000 0.000) 0.000 16.573 ( 0.000 0.000 0.000) 0.000 17.897 ( 0.000 0.000 0.000) 0.000 17.897 ( 0.000 0.000 0.000) 0.000 17.899 ( 0.000 0.000 0.000) 0.000 17.969 ( 0.000 0.000 0.000) 0.000 18.216 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 15.062 0.000 0.000) 15.062 0.551 ( 26.166 0.000 0.000) 26.166 0.777 ( 36.634 0.000 0.000) 36.634 1.422 ( -19.836 0.000 0.000) 19.836 1.716 ( 1.749 0.000 0.000) 1.749 1.752 ( -9.370 0.000 0.000) 9.370 1.908 ( 1.848 0.000 0.000) 1.848 1.917 ( -4.117 0.000 0.000) 4.117 2.030 ( 0.398 0.000 0.000) 0.398 2.072 ( -1.249 0.000 0.000) 1.249 2.086 ( 4.177 0.000 0.000) 4.177 2.122 ( 3.187 0.000 0.000) 3.187 2.215 ( -2.037 0.000 0.000) 2.037 2.297 ( -1.309 0.000 0.000) 1.309 2.606 ( 0.869 0.000 0.000) 0.869 2.649 ( 23.592 0.000 0.000) 23.592 2.742 ( -2.137 0.000 0.000) 2.137 2.975 ( -5.212 0.000 0.000) 5.212 3.017 ( -5.466 0.000 0.000) 5.466 3.233 ( 4.723 0.000 0.000) 4.723 3.384 ( -1.056 0.000 0.000) 1.056 3.924 ( -15.921 0.000 0.000) 15.921 3.943 ( -11.258 0.000 0.000) 11.258 4.037 ( -16.850 0.000 0.000) 16.850 4.151 ( 0.414 0.000 0.000) 0.414 4.430 ( 7.068 0.000 0.000) 7.068 4.471 ( -1.619 0.000 0.000) 1.619 4.654 ( 4.155 0.000 0.000) 4.155 4.765 ( 10.256 0.000 0.000) 10.256 4.775 ( -0.980 0.000 0.000) 0.980 4.990 ( 6.187 0.000 0.000) 6.187 5.150 ( -7.696 0.000 0.000) 7.696 5.208 ( -2.984 0.000 0.000) 2.984 5.241 ( -0.762 0.000 0.000) 0.762 5.250 ( -0.545 0.000 0.000) 0.545 5.373 ( -6.284 0.000 0.000) 6.284 5.646 ( 0.438 0.000 0.000) 0.438 5.650 ( -2.034 0.000 0.000) 2.034 5.998 ( 22.321 0.000 0.000) 22.321 6.062 ( 8.509 0.000 0.000) 8.509 6.484 ( 6.878 0.000 0.000) 6.878 6.573 ( -5.510 0.000 0.000) 5.510 6.738 ( 11.318 0.000 0.000) 11.318 6.929 ( -3.816 0.000 0.000) 3.816 6.934 ( 1.199 0.000 0.000) 1.199 6.997 ( -1.284 0.000 0.000) 1.284 7.390 ( 0.874 0.000 0.000) 0.874 7.482 ( -12.429 0.000 0.000) 12.429 9.463 ( 1.847 0.000 0.000) 1.847 9.547 ( -10.480 0.000 0.000) 10.480 9.586 ( -8.383 0.000 0.000) 8.383 9.657 ( -2.590 0.000 0.000) 2.590 9.708 ( 2.060 0.000 0.000) 2.060 9.927 ( -3.066 0.000 0.000) 3.066 10.305 ( 1.910 0.000 0.000) 1.910 10.357 ( 5.392 0.000 0.000) 5.392 10.438 ( -1.168 0.000 0.000) 1.168 10.473 ( 4.641 0.000 0.000) 4.641 10.478 ( 2.481 0.000 0.000) 2.481 10.642 ( -1.395 0.000 0.000) 1.395 10.962 ( 2.056 0.000 0.000) 2.056 10.990 ( 1.404 0.000 0.000) 1.404 11.643 ( 4.443 0.000 0.000) 4.443 12.098 ( -4.999 0.000 0.000) 4.999 16.271 ( 3.630 0.000 0.000) 3.630 16.547 ( -2.506 0.000 0.000) 2.506 17.684 ( 0.085 0.000 0.000) 0.085 17.817 ( -4.466 0.000 0.000) 4.466 17.930 ( 2.828 0.000 0.000) 2.828 18.061 ( 5.177 0.000 0.000) 5.177 18.196 ( -1.437 0.000 0.000) 1.437 18.427 ( -2.968 0.000 0.000) 2.968 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 16.961 0.000 0.000) 16.961 1.008 ( -19.397 0.000 0.000) 19.397 1.065 ( 23.011 0.000 0.000) 23.011 1.473 ( 8.364 0.000 0.000) 8.364 1.488 ( 4.759 0.000 0.000) 4.759 1.766 ( 3.012 0.000 0.000) 3.012 1.836 ( -3.662 0.000 0.000) 3.662 1.936 ( -12.356 0.000 0.000) 12.356 1.961 ( 2.581 0.000 0.000) 2.581 2.022 ( -2.940 0.000 0.000) 2.940 2.178 ( 4.283 0.000 0.000) 4.283 2.196 ( 2.886 0.000 0.000) 2.886 2.205 ( 1.464 0.000 0.000) 1.464 2.253 ( -2.913 0.000 0.000) 2.913 2.635 ( 2.005 0.000 0.000) 2.005 2.687 ( -2.842 0.000 0.000) 2.842 2.844 ( -6.087 0.000 0.000) 6.087 2.849 ( -7.574 0.000 0.000) 7.574 3.155 ( 24.355 0.000 0.000) 24.355 3.312 ( 2.673 0.000 0.000) 2.673 3.352 ( -1.583 0.000 0.000) 1.583 3.634 ( -21.656 0.000 0.000) 21.656 3.730 ( -2.364 0.000 0.000) 2.364 3.773 ( -5.241 0.000 0.000) 5.241 4.196 ( 4.571 0.000 0.000) 4.571 4.337 ( -8.231 0.000 0.000) 8.231 4.575 ( 6.992 0.000 0.000) 6.992 4.710 ( -5.476 0.000 0.000) 5.476 4.778 ( 7.677 0.000 0.000) 7.677 4.951 ( -1.469 0.000 0.000) 1.469 4.975 ( 0.486 0.000 0.000) 0.486 5.116 ( -5.891 0.000 0.000) 5.891 5.133 ( 6.099 0.000 0.000) 6.099 5.213 ( -2.017 0.000 0.000) 2.017 5.245 ( 0.446 0.000 0.000) 0.446 5.283 ( -3.121 0.000 0.000) 3.121 5.640 ( 0.508 0.000 0.000) 0.508 5.650 ( -0.188 0.000 0.000) 0.188 6.240 ( 8.501 0.000 0.000) 8.501 6.393 ( -1.778 0.000 0.000) 1.778 6.527 ( 17.751 0.000 0.000) 17.751 6.652 ( 8.566 0.000 0.000) 8.566 6.816 ( -6.962 0.000 0.000) 6.962 6.889 ( -7.558 0.000 0.000) 7.558 6.970 ( 2.316 0.000 0.000) 2.316 7.010 ( 3.400 0.000 0.000) 3.400 7.216 ( -4.431 0.000 0.000) 4.431 7.345 ( -6.309 0.000 0.000) 6.309 9.380 ( -3.749 0.000 0.000) 3.749 9.416 ( -6.433 0.000 0.000) 6.433 9.517 ( 3.224 0.000 0.000) 3.224 9.590 ( -3.645 0.000 0.000) 3.645 9.767 ( 3.594 0.000 0.000) 3.594 9.849 ( -4.130 0.000 0.000) 4.130 10.354 ( 2.547 0.000 0.000) 2.547 10.403 ( -2.126 0.000 0.000) 2.126 10.467 ( 4.493 0.000 0.000) 4.493 10.521 ( -0.320 0.000 0.000) 0.320 10.540 ( 3.147 0.000 0.000) 3.147 10.600 ( -2.563 0.000 0.000) 2.563 11.004 ( 1.567 0.000 0.000) 1.567 11.015 ( 0.560 0.000 0.000) 0.560 11.778 ( 8.178 0.000 0.000) 8.178 11.955 ( -8.311 0.000 0.000) 8.311 16.367 ( 5.267 0.000 0.000) 5.267 16.472 ( -4.572 0.000 0.000) 4.572 17.696 ( 1.239 0.000 0.000) 1.239 17.739 ( -2.938 0.000 0.000) 2.938 18.005 ( 4.151 0.000 0.000) 4.151 18.087 ( -3.012 0.000 0.000) 3.012 18.231 ( 5.105 0.000 0.000) 5.105 18.342 ( -5.030 0.000 0.000) 5.030 ======================= Grid point 6 (4/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 9.837 9.837 0.000) 13.912 0.460 ( 11.340 11.340 0.000) 16.037 1.197 ( 24.542 24.542 0.000) 34.708 1.292 ( -12.458 -12.458 0.000) 17.618 1.662 ( -1.548 -1.548 0.000) 2.189 1.701 ( -5.577 -5.577 0.000) 7.887 1.828 ( -5.497 -5.497 0.000) 7.774 1.855 ( -5.195 -5.195 0.000) 7.347 1.943 ( -6.406 -6.406 0.000) 9.059 2.106 ( -0.050 -0.050 0.000) 0.071 2.118 ( 0.341 0.341 0.000) 0.483 2.140 ( 5.386 5.386 0.000) 7.618 2.210 ( -0.442 -0.442 0.000) 0.625 2.355 ( 1.601 1.601 0.000) 2.263 2.613 ( 0.725 0.725 0.000) 1.025 2.724 ( -1.629 -1.629 0.000) 2.303 2.833 ( 16.713 16.713 0.000) 23.635 2.942 ( -5.155 -5.155 0.000) 7.290 2.961 ( -1.683 -1.683 0.000) 2.381 3.306 ( 4.399 4.399 0.000) 6.220 3.397 ( 0.522 0.522 0.000) 0.738 3.536 ( -12.262 -12.262 0.000) 17.341 3.769 ( -12.017 -12.017 0.000) 16.995 3.953 ( -9.089 -9.089 0.000) 12.854 4.381 ( 3.192 3.192 0.000) 4.514 4.458 ( 5.977 5.977 0.000) 8.453 4.532 ( -3.516 -3.516 0.000) 4.972 4.714 ( -1.762 -1.762 0.000) 2.492 4.802 ( 9.195 9.195 0.000) 13.003 4.948 ( 1.259 1.259 0.000) 1.781 4.951 ( 10.565 10.565 0.000) 14.941 4.971 ( -11.144 -11.144 0.000) 15.761 5.179 ( -2.751 -2.751 0.000) 3.890 5.287 ( 1.951 1.951 0.000) 2.759 5.289 ( -4.055 -4.055 0.000) 5.735 5.319 ( 2.748 2.748 0.000) 3.887 5.661 ( 0.721 0.721 0.000) 1.020 5.747 ( 1.897 1.897 0.000) 2.683 5.977 ( 9.049 9.049 0.000) 12.798 6.196 ( 7.867 7.867 0.000) 11.125 6.536 ( 4.759 4.759 0.000) 6.730 6.583 ( -2.477 -2.477 0.000) 3.503 6.819 ( 8.273 8.273 0.000) 11.699 6.894 ( -3.351 -3.351 0.000) 4.740 6.944 ( 0.980 0.980 0.000) 1.385 6.983 ( -1.487 -1.487 0.000) 2.102 7.335 ( -1.689 -1.689 0.000) 2.389 7.353 ( -11.382 -11.382 0.000) 16.097 9.453 ( -8.933 -8.933 0.000) 12.633 9.467 ( -7.767 -7.767 0.000) 10.984 9.483 ( 1.861 1.861 0.000) 2.633 9.675 ( -0.454 -0.454 0.000) 0.643 9.683 ( -0.128 -0.128 0.000) 0.181 9.894 ( -2.964 -2.964 0.000) 4.191 10.327 ( 1.938 1.938 0.000) 2.741 10.443 ( 6.984 6.984 0.000) 9.877 10.454 ( 0.141 0.141 0.000) 0.199 10.477 ( 1.043 1.043 0.000) 1.475 10.608 ( 7.095 7.095 0.000) 10.034 10.627 ( -1.363 -1.363 0.000) 1.927 10.950 ( 0.140 0.140 0.000) 0.198 11.001 ( 0.518 0.518 0.000) 0.733 11.639 ( 1.756 1.756 0.000) 2.484 12.043 ( -5.023 -5.023 0.000) 7.103 16.311 ( 3.943 3.943 0.000) 5.576 16.590 ( 0.635 0.635 0.000) 0.898 17.517 ( -5.612 -5.612 0.000) 7.936 17.753 ( -6.794 -6.794 0.000) 9.609 17.957 ( 2.629 2.629 0.000) 3.717 18.161 ( 7.083 7.083 0.000) 10.017 18.174 ( -1.737 -1.737 0.000) 2.457 18.483 ( 0.697 0.697 0.000) 0.986 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 13.972 3.483 0.000) 14.400 0.918 ( 26.797 -8.267 0.000) 28.044 0.981 ( -15.910 -2.687 0.000) 16.136 1.432 ( -20.475 -4.062 0.000) 20.874 1.653 ( 17.124 9.859 0.000) 19.759 1.678 ( 2.464 -5.918 0.000) 6.410 1.751 ( -4.440 -6.395 0.000) 7.785 1.778 ( 2.230 -12.153 0.000) 12.356 1.814 ( -5.164 -17.663 0.000) 18.402 1.984 ( -10.301 3.992 0.000) 11.047 2.171 ( 2.831 -2.683 0.000) 3.900 2.206 ( -0.440 -0.559 0.000) 0.712 2.257 ( 5.246 6.197 0.000) 8.119 2.340 ( -2.597 5.440 0.000) 6.028 2.638 ( 1.687 0.263 0.000) 1.708 2.681 ( -2.318 -0.588 0.000) 2.391 2.853 ( -1.320 2.829 0.000) 3.122 2.901 ( -4.174 3.327 0.000) 5.338 3.244 ( 21.180 8.396 0.000) 22.784 3.369 ( 1.429 3.649 0.000) 3.918 3.389 ( -0.855 2.584 0.000) 2.722 3.455 ( 2.569 -14.177 0.000) 14.408 3.566 ( -7.422 -13.995 0.000) 15.841 3.660 ( -18.169 1.966 0.000) 18.275 4.417 ( 2.842 9.686 0.000) 10.094 4.507 ( -4.268 6.311 0.000) 7.619 4.564 ( 5.850 -12.789 0.000) 14.063 4.683 ( 4.364 10.991 0.000) 11.826 4.740 ( -10.489 -13.879 0.000) 17.396 4.797 ( -4.967 9.791 0.000) 10.978 5.072 ( 4.297 -3.379 0.000) 5.467 5.129 ( -2.177 -4.015 0.000) 4.567 5.145 ( 7.925 10.088 0.000) 12.829 5.268 ( -3.663 7.389 0.000) 8.247 5.290 ( 3.560 -2.065 0.000) 4.115 5.348 ( -0.754 2.756 0.000) 2.857 5.666 ( 0.723 3.392 0.000) 3.468 5.705 ( -2.823 6.759 0.000) 7.324 6.270 ( 11.087 3.376 0.000) 11.589 6.426 ( 7.169 1.066 0.000) 7.248 6.481 ( 4.315 -1.640 0.000) 4.616 6.661 ( 6.755 0.956 0.000) 6.822 6.796 ( -5.916 -1.849 0.000) 6.198 6.851 ( -13.396 -3.571 0.000) 13.863 6.971 ( 1.798 0.254 0.000) 1.816 7.010 ( 0.780 -0.126 0.000) 0.790 7.156 ( 2.282 -5.420 0.000) 5.881 7.292 ( -4.625 -4.521 0.000) 6.468 9.298 ( -3.994 -6.833 0.000) 7.915 9.317 ( -5.339 -6.616 0.000) 8.502 9.537 ( 3.248 1.899 0.000) 3.762 9.610 ( -3.665 1.937 0.000) 4.145 9.738 ( 3.527 -2.650 0.000) 4.412 9.818 ( -4.039 -2.793 0.000) 4.910 10.376 ( 2.575 1.983 0.000) 3.250 10.426 ( -2.098 1.930 0.000) 2.851 10.529 ( 2.987 -0.985 0.000) 3.145 10.587 ( -2.488 -1.253 0.000) 2.786 10.588 ( 6.124 9.774 0.000) 11.534 10.669 ( -1.078 10.782 0.000) 10.836 10.974 ( 1.803 -1.860 0.000) 2.591 11.003 ( -0.615 -1.451 0.000) 1.576 11.737 ( 7.209 -2.914 0.000) 7.776 11.903 ( -8.040 -4.675 0.000) 9.300 16.420 ( 6.077 4.814 0.000) 7.752 16.539 ( -4.858 5.071 0.000) 7.023 17.503 ( 3.017 -12.390 0.000) 12.752 17.607 ( -6.543 -10.608 0.000) 12.464 18.029 ( 4.025 2.073 0.000) 4.527 18.112 ( -3.688 0.985 0.000) 3.817 18.314 ( 6.875 6.345 0.000) 9.355 18.436 ( -4.564 5.249 0.000) 6.956 ======================= Grid point 12 (6/36) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 5.885 5.885 0.000) 8.323 0.893 ( -5.633 -5.633 0.000) 7.966 0.900 ( 8.838 8.838 0.000) 12.499 1.238 ( -18.908 -18.908 0.000) 26.740 1.471 ( -3.959 -3.959 0.000) 5.599 1.534 ( -8.430 -8.430 0.000) 11.922 1.597 ( -1.118 -1.118 0.000) 1.581 1.633 ( -4.218 -4.218 0.000) 5.965 1.912 ( 10.033 10.033 0.000) 14.188 2.069 ( -1.115 -1.115 0.000) 1.577 2.093 ( -0.066 -0.066 0.000) 0.093 2.170 ( -3.066 -3.066 0.000) 4.336 2.373 ( 4.144 4.144 0.000) 5.861 2.410 ( 0.806 0.806 0.000) 1.140 2.647 ( 0.653 0.653 0.000) 0.924 2.664 ( -0.932 -0.932 0.000) 1.318 2.927 ( 3.712 3.712 0.000) 5.250 2.967 ( 1.299 1.299 0.000) 1.837 3.254 ( -3.210 -3.210 0.000) 4.539 3.323 ( -8.271 -8.271 0.000) 11.698 3.433 ( 1.478 1.478 0.000) 2.090 3.437 ( 1.055 1.055 0.000) 1.493 3.471 ( 12.091 12.091 0.000) 17.100 3.659 ( -4.176 -4.176 0.000) 5.905 4.377 ( -2.863 -2.863 0.000) 4.048 4.473 ( -10.559 -10.559 0.000) 14.933 4.529 ( 2.980 2.980 0.000) 4.215 4.562 ( 0.051 0.051 0.000) 0.072 4.894 ( 8.923 8.923 0.000) 12.619 5.021 ( 1.742 1.742 0.000) 2.464 5.021 ( 1.807 1.807 0.000) 2.556 5.063 ( -2.072 -2.072 0.000) 2.930 5.208 ( -0.569 -0.569 0.000) 0.804 5.311 ( 5.447 5.447 0.000) 7.704 5.315 ( -5.686 -5.686 0.000) 8.041 5.358 ( 1.061 1.061 0.000) 1.501 5.773 ( 6.074 6.074 0.000) 8.590 5.838 ( 1.758 1.758 0.000) 2.486 6.389 ( 4.976 4.976 0.000) 7.037 6.465 ( -2.561 -2.561 0.000) 3.621 6.470 ( 9.732 9.732 0.000) 13.764 6.694 ( 2.177 2.177 0.000) 3.079 6.735 ( -10.064 -10.064 0.000) 14.233 6.746 ( -2.724 -2.724 0.000) 3.852 6.982 ( 0.862 0.862 0.000) 1.219 7.016 ( -1.826 -1.826 0.000) 2.582 7.050 ( 1.866 1.866 0.000) 2.639 7.177 ( -6.810 -6.810 0.000) 9.631 9.184 ( -2.607 -2.607 0.000) 3.687 9.202 ( -3.892 -3.892 0.000) 5.504 9.592 ( 3.289 3.289 0.000) 4.652 9.658 ( -0.253 -0.253 0.000) 0.357 9.678 ( -0.080 -0.080 0.000) 0.113 9.746 ( -3.852 -3.852 0.000) 5.447 10.425 ( 2.459 2.459 0.000) 3.478 10.459 ( 0.086 0.086 0.000) 0.122 10.514 ( 0.526 0.526 0.000) 0.744 10.551 ( -2.134 -2.134 0.000) 3.018 10.781 ( 7.123 7.123 0.000) 10.074 10.832 ( 2.998 2.998 0.000) 4.239 10.952 ( 0.023 0.023 0.000) 0.032 10.969 ( -1.376 -1.376 0.000) 1.947 11.709 ( 1.141 1.141 0.000) 1.614 11.788 ( -5.680 -5.680 0.000) 8.032 16.540 ( 5.831 5.831 0.000) 8.247 16.609 ( 0.221 0.221 0.000) 0.312 17.329 ( -2.715 -2.715 0.000) 3.840 17.397 ( -8.154 -8.154 0.000) 11.531 18.079 ( 2.354 2.354 0.000) 3.328 18.114 ( -0.828 -0.828 0.000) 1.172 18.432 ( 4.448 4.448 0.000) 6.291 18.486 ( -0.426 -0.426 0.000) 0.602 ======================= Grid point 25 (7/36) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 -0.000 15.609) 15.609 0.297 ( 0.000 0.000 15.609) 15.609 0.770 ( -0.000 0.000 35.676) 35.676 1.735 ( -0.000 -0.000 3.378) 3.378 1.735 ( 0.000 0.000 3.378) 3.378 1.860 ( 0.000 0.000 0.208) 0.208 1.921 ( 0.000 0.000 4.018) 4.018 1.979 ( -0.000 0.000 -0.100) 0.100 2.000 ( 0.000 0.000 -1.937) 1.937 2.000 ( -0.000 0.000 -1.937) 1.937 2.129 ( 0.000 0.000 2.004) 2.004 2.225 ( -0.000 -0.000 -1.418) 1.418 2.327 ( 0.000 0.000 1.619) 1.619 2.327 ( 0.000 0.000 1.619) 1.619 2.448 ( -0.000 -0.000 35.511) 35.511 2.612 ( 0.000 0.000 1.435) 1.435 3.049 ( 0.000 0.000 0.302) 0.302 3.074 ( -0.000 0.000 0.858) 0.858 3.074 ( 0.000 0.000 0.858) 0.858 3.381 ( 0.000 0.000 -0.963) 0.963 3.572 ( 0.000 0.000 -5.388) 5.388 4.124 ( -0.000 -0.000 -2.117) 2.117 4.124 ( -0.000 -0.000 -2.117) 2.117 4.204 ( 0.000 0.000 7.287) 7.287 4.297 ( 0.000 0.000 1.340) 1.340 4.302 ( -0.000 0.000 0.667) 0.667 4.302 ( 0.000 0.000 0.667) 0.667 4.437 ( 0.000 0.000 13.975) 13.975 4.781 ( 0.000 0.000 14.338) 14.338 4.781 ( 0.000 -0.000 14.338) 14.338 4.894 ( 0.000 0.000 8.673) 8.673 5.219 ( 0.000 0.000 -0.180) 0.180 5.219 ( -0.000 -0.000 -0.180) 0.180 5.380 ( 0.000 -0.000 10.645) 10.645 5.380 ( -0.000 -0.000 10.645) 10.645 5.534 ( -0.000 0.000 0.243) 0.243 5.618 ( -0.000 -0.000 -1.844) 1.844 5.694 ( 0.000 0.000 4.532) 4.532 5.694 ( -0.000 -0.000 4.532) 4.532 5.890 ( -0.000 0.000 -4.168) 4.168 6.403 ( -0.000 0.000 -2.710) 2.710 6.504 ( -0.000 0.000 -8.968) 8.968 6.735 ( -0.000 -0.000 13.434) 13.434 6.855 ( 0.000 0.000 -6.505) 6.505 6.975 ( 0.000 0.000 -3.504) 3.504 7.223 ( 0.000 0.000 20.604) 20.604 7.372 ( 0.000 0.000 0.503) 0.503 7.372 ( 0.000 0.000 0.503) 0.503 9.439 ( 0.000 0.000 -0.568) 0.568 9.544 ( -0.000 -0.000 -10.214) 10.214 9.544 ( 0.000 0.000 -10.214) 10.214 9.704 ( 0.000 0.000 -2.127) 2.127 9.704 ( 0.000 0.000 -2.127) 2.127 9.880 ( 0.000 0.000 -8.200) 8.200 10.284 ( -0.000 0.000 -0.477) 0.477 10.335 ( 0.000 0.000 -6.199) 6.199 10.446 ( 0.000 0.000 -0.820) 0.820 10.446 ( 0.000 0.000 -0.820) 0.820 10.640 ( -0.000 0.000 -1.714) 1.714 10.942 ( -0.000 0.000 0.505) 0.505 10.979 ( 0.000 0.000 0.493) 0.493 11.515 ( 0.000 0.000 -3.933) 3.933 11.599 ( 0.000 0.000 0.125) 0.125 11.599 ( -0.000 -0.000 0.125) 0.125 16.256 ( -0.000 -0.000 2.536) 2.536 16.564 ( 0.000 0.000 -0.861) 0.861 16.564 ( 0.000 0.000 -0.861) 0.861 17.865 ( 0.000 0.000 -3.017) 3.017 17.865 ( 0.000 0.000 -3.017) 3.017 17.891 ( 0.000 0.000 -0.815) 0.815 17.947 ( -0.000 0.000 -2.112) 2.112 18.157 ( 0.000 0.000 -5.839) 5.839 ======================= Grid point 26 (8/36) ======================= q-point: ( 0.20 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 22.275 0.000 6.234) 23.131 0.670 ( 16.559 0.000 15.062) 22.384 0.959 ( 22.415 0.000 22.294) 31.614 1.558 ( -14.843 0.000 9.577) 17.664 1.742 ( -9.096 0.000 -0.390) 9.105 1.752 ( 1.109 0.000 3.009) 3.206 1.889 ( -2.741 0.000 0.934) 2.896 1.935 ( -1.734 0.000 0.170) 1.742 2.031 ( 1.692 0.000 0.154) 1.699 2.059 ( 0.181 0.000 -1.252) 1.265 2.093 ( 0.396 0.000 -1.067) 1.138 2.200 ( -2.102 0.000 -1.348) 2.497 2.266 ( 1.643 0.000 13.085) 13.188 2.359 ( 1.930 0.000 4.325) 4.736 2.618 ( 0.556 0.000 1.182) 1.306 2.802 ( 22.127 0.000 17.854) 28.432 2.932 ( -12.586 0.000 11.124) 16.798 2.984 ( -5.775 0.000 1.031) 5.866 3.041 ( -3.629 0.000 2.865) 4.624 3.253 ( 1.076 0.000 1.585) 1.916 3.375 ( -0.948 0.000 -0.870) 1.287 3.916 ( -15.153 0.000 -0.271) 15.155 3.959 ( -12.291 0.000 1.544) 12.387 4.149 ( 0.731 0.000 0.844) 1.117 4.171 ( -17.446 0.000 13.870) 22.287 4.376 ( 1.469 0.000 -7.014) 7.166 4.461 ( 8.104 0.000 3.644) 8.886 4.770 ( 17.670 0.000 -1.109) 17.705 4.811 ( 3.106 0.000 13.501) 13.853 4.870 ( -1.936 0.000 7.468) 7.715 4.997 ( 8.701 0.000 6.675) 10.967 5.196 ( -3.083 0.000 1.933) 3.639 5.204 ( -1.333 0.000 -0.481) 1.417 5.319 ( -4.099 0.000 9.177) 10.051 5.342 ( -3.629 0.000 7.025) 7.907 5.399 ( -5.431 0.000 5.510) 7.737 5.634 ( 1.302 0.000 -0.582) 1.427 5.671 ( -0.679 0.000 3.662) 3.725 6.012 ( 21.591 0.000 1.703) 21.658 6.014 ( 8.273 0.000 -3.906) 9.149 6.460 ( -4.013 0.000 -8.049) 8.994 6.509 ( 9.715 0.000 -0.414) 9.724 6.828 ( 8.296 0.000 10.698) 13.538 6.866 ( 1.130 0.000 -6.537) 6.634 6.950 ( -1.699 0.000 -4.233) 4.561 7.135 ( -6.804 0.000 15.288) 16.733 7.377 ( -5.308 0.000 -4.307) 6.836 7.418 ( 2.034 0.000 4.539) 4.974 9.425 ( -4.979 0.000 -7.091) 8.664 9.482 ( -1.332 0.000 -2.404) 2.748 9.486 ( -6.171 0.000 -8.814) 10.759 9.645 ( -3.464 0.000 -3.444) 4.885 9.704 ( 1.140 0.000 -1.413) 1.815 9.876 ( -1.219 0.000 -5.516) 5.650 10.332 ( -0.356 0.000 -7.437) 7.445 10.342 ( 3.687 0.000 0.035) 3.687 10.448 ( 0.321 0.000 -2.430) 2.451 10.481 ( 1.964 0.000 -2.528) 3.202 10.637 ( -0.406 0.000 -0.290) 0.499 10.637 ( -20.735 0.000 18.504) 27.791 10.971 ( 1.933 0.000 0.918) 2.140 10.996 ( 1.486 0.000 0.567) 1.591 11.644 ( 4.353 0.000 0.048) 4.353 12.011 ( 1.717 0.000 -7.063) 7.269 16.292 ( 3.284 0.000 2.124) 3.911 16.541 ( -2.247 0.000 -0.584) 2.322 17.389 ( 27.412 0.000 -28.919) 39.846 17.794 ( -4.389 0.000 -2.266) 4.940 17.918 ( 2.815 0.000 -1.453) 3.168 17.968 ( 9.388 0.000 -15.370) 18.011 18.018 ( 4.233 0.000 -4.154) 5.931 18.136 ( -1.897 0.000 -5.729) 6.035 ======================= Grid point 27 (9/36) ======================= q-point: ( 0.40 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 12.596 0.000 20.883) 24.387 1.078 ( 21.456 0.000 1.757) 21.528 1.228 ( -15.480 0.000 16.272) 22.459 1.477 ( -16.222 0.000 -0.272) 16.224 1.528 ( 26.151 0.000 5.550) 26.733 1.798 ( 3.191 0.000 2.782) 4.233 1.825 ( -3.951 0.000 -0.194) 3.956 1.927 ( -0.028 0.000 -1.119) 1.119 1.973 ( -8.765 0.000 2.449) 9.100 1.987 ( -3.662 0.000 -1.889) 4.121 2.162 ( 2.934 0.000 -1.977) 3.537 2.181 ( 0.645 0.000 -1.294) 1.446 2.342 ( 4.195 0.000 12.230) 12.930 2.383 ( 0.177 0.000 8.957) 8.959 2.634 ( 1.194 0.000 0.238) 1.217 2.721 ( -7.664 0.000 3.467) 8.412 2.888 ( -3.854 0.000 3.771) 5.392 2.896 ( -5.717 0.000 3.973) 6.962 3.289 ( 19.045 0.000 12.301) 22.672 3.306 ( 2.201 0.000 -0.586) 2.277 3.355 ( 2.685 0.000 2.735) 3.832 3.717 ( -5.313 0.000 1.041) 5.414 3.770 ( -5.663 0.000 0.184) 5.666 3.776 ( -18.465 0.000 13.076) 22.626 4.198 ( 4.190 0.000 0.520) 4.222 4.311 ( -5.819 0.000 -1.899) 6.121 4.621 ( 7.588 0.000 4.669) 8.909 4.769 ( -6.342 0.000 5.815) 8.604 4.912 ( 6.574 0.000 11.779) 13.489 5.052 ( 5.080 0.000 7.671) 9.201 5.075 ( -3.530 0.000 6.731) 7.601 5.121 ( 5.057 0.000 0.218) 5.062 5.165 ( -2.569 0.000 1.161) 2.820 5.245 ( -5.737 0.000 2.667) 6.327 5.280 ( 0.302 0.000 6.061) 6.068 5.316 ( -2.969 0.000 7.401) 7.974 5.658 ( 0.846 0.000 1.674) 1.875 5.667 ( -0.081 0.000 3.531) 3.532 6.183 ( 7.912 0.000 -4.829) 9.269 6.330 ( -5.246 0.000 -5.537) 7.627 6.505 ( 21.600 0.000 -0.722) 21.612 6.743 ( 11.452 0.000 6.159) 13.003 6.872 ( -8.270 0.000 -1.733) 8.449 6.899 ( 1.955 0.000 -6.413) 6.705 6.959 ( -1.989 0.000 -4.366) 4.798 6.966 ( -9.321 0.000 10.842) 14.298 7.250 ( 1.969 0.000 5.783) 6.109 7.389 ( -5.508 0.000 6.102) 8.220 9.303 ( -2.966 0.000 -7.254) 7.837 9.341 ( -5.900 0.000 -7.067) 9.206 9.516 ( 2.765 0.000 -0.597) 2.828 9.579 ( -3.166 0.000 -2.207) 3.859 9.753 ( 3.287 0.000 -1.846) 3.770 9.825 ( -3.350 0.000 -2.897) 4.429 10.325 ( -0.192 0.000 -5.836) 5.839 10.339 ( -1.954 0.000 -0.344) 1.984 10.465 ( 1.504 0.000 -3.976) 4.251 10.492 ( -0.746 0.000 -4.958) 5.014 10.542 ( 3.538 0.000 2.530) 4.350 10.611 ( -2.366 0.000 1.372) 2.735 11.011 ( 1.516 0.000 0.652) 1.650 11.022 ( 0.565 0.000 0.589) 0.816 11.773 ( 7.719 0.000 -0.481) 7.734 11.934 ( -6.931 0.000 -2.133) 7.252 16.379 ( 4.768 0.000 1.200) 4.916 16.474 ( -4.123 0.000 0.176) 4.127 17.630 ( 4.662 0.000 -7.425) 8.767 17.710 ( -3.743 0.000 -3.140) 4.886 17.987 ( 3.685 0.000 -1.788) 4.096 18.057 ( -2.198 0.000 -2.973) 3.697 18.115 ( 2.900 0.000 -17.654) 17.891 18.115 ( 1.349 0.000 -10.315) 10.403 ======================= Grid point 31 (10/36) ======================= q-point: ( 0.20 0.20 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 10.062 10.062 10.017) 17.401 0.829 ( 7.333 7.333 25.178) 27.230 1.239 ( 20.936 20.936 6.208) 30.251 1.468 ( -9.898 -9.898 12.991) 19.098 1.679 ( -4.243 -4.243 0.106) 6.002 1.709 ( -2.903 -2.903 2.254) 4.684 1.854 ( -4.192 -4.192 2.461) 6.420 1.880 ( -3.840 -3.840 2.208) 5.862 1.929 ( -6.054 -6.054 -0.291) 8.566 2.066 ( 0.321 0.321 -1.329) 1.404 2.113 ( 1.364 1.364 -0.430) 1.976 2.188 ( -0.811 -0.811 -1.861) 2.186 2.334 ( 2.917 2.917 13.978) 14.574 2.386 ( 1.856 1.856 1.986) 3.292 2.622 ( 0.330 0.330 0.812) 0.937 2.840 ( -6.886 -6.886 9.055) 13.298 2.937 ( 2.860 2.860 4.992) 6.425 2.972 ( -1.380 -1.380 1.045) 2.214 3.007 ( 7.320 7.320 13.459) 16.980 3.310 ( 3.789 3.789 0.199) 5.363 3.388 ( 0.567 0.567 -0.894) 1.201 3.562 ( -11.920 -11.920 2.785) 17.086 3.759 ( -12.506 -12.506 -0.359) 17.690 4.078 ( -8.956 -8.956 13.301) 18.367 4.415 ( 3.800 3.800 4.420) 6.958 4.454 ( 5.474 5.474 -0.435) 7.753 4.661 ( 5.962 5.962 -6.665) 10.748 4.703 ( -2.976 -2.976 14.773) 15.361 4.803 ( 8.627 8.627 0.632) 12.217 4.882 ( 1.015 1.015 3.938) 4.192 5.077 ( -8.225 -8.225 7.363) 13.767 5.120 ( 6.767 6.767 8.774) 12.983 5.200 ( -4.620 -4.620 3.920) 7.619 5.277 ( 2.554 2.554 0.260) 3.621 5.300 ( -4.708 -4.708 2.310) 7.048 5.421 ( 1.101 1.101 7.484) 7.644 5.659 ( 2.345 2.345 1.771) 3.760 5.808 ( 3.056 3.056 6.835) 8.087 5.949 ( 7.575 7.575 -2.423) 10.984 6.172 ( 8.337 8.337 -1.853) 11.936 6.450 ( -1.991 -1.991 -8.951) 9.383 6.584 ( 7.187 7.187 1.659) 10.298 6.874 ( 1.385 1.385 -4.825) 5.207 6.893 ( 5.364 5.364 6.998) 10.320 6.935 ( -1.549 -1.549 -4.438) 4.949 7.088 ( -5.980 -5.980 11.766) 14.490 7.346 ( -1.251 -1.251 1.651) 2.420 7.347 ( -6.757 -6.757 4.505) 10.565 9.358 ( -6.630 -6.630 -8.190) 12.449 9.405 ( -6.185 -6.185 -6.163) 10.700 9.494 ( 1.282 1.282 0.070) 1.815 9.650 ( -0.898 -0.898 -3.666) 3.880 9.667 ( -0.502 -0.502 -2.328) 2.434 9.852 ( -2.340 -2.340 -4.375) 5.486 10.336 ( 0.038 0.038 -7.152) 7.152 10.367 ( -0.024 -0.024 -0.100) 0.106 10.435 ( 0.332 0.332 -4.114) 4.141 10.512 ( 1.356 1.356 0.386) 1.957 10.561 ( 0.228 0.228 1.692) 1.722 10.722 ( 2.844 2.844 5.551) 6.855 10.952 ( 0.013 0.013 0.210) 0.210 11.008 ( 0.503 0.503 0.608) 0.936 11.641 ( 1.810 1.810 0.248) 2.572 11.999 ( -2.787 -2.787 -4.069) 5.664 16.328 ( 3.579 3.579 1.730) 5.349 16.582 ( 0.669 0.669 -0.766) 1.218 17.383 ( 1.076 1.076 -13.844) 13.927 17.720 ( -6.896 -6.896 -3.287) 10.292 17.943 ( 2.315 2.315 -1.365) 3.547 18.093 ( 7.609 7.609 -9.012) 14.036 18.120 ( -1.438 -1.438 -5.158) 5.544 18.147 ( 8.858 8.858 -18.133) 22.039 ======================= Grid point 32 (11/36) ======================= q-point: ( 0.40 0.20 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 16.536 -0.818 11.050) 19.905 1.056 ( 17.122 0.221 17.968) 24.821 1.206 ( -13.478 -2.013 15.862) 20.912 1.465 ( -17.492 -1.110 3.779) 17.930 1.641 ( 12.997 4.838 0.700) 13.886 1.705 ( 3.611 -4.413 0.806) 5.759 1.746 ( -2.541 -7.215 2.357) 8.004 1.835 ( -1.437 -11.632 2.477) 11.979 1.847 ( -0.876 -8.752 4.170) 9.734 1.993 ( -8.896 2.995 0.959) 9.435 2.151 ( 2.994 -1.393 -1.243) 3.529 2.187 ( -0.075 -0.169 -1.619) 1.630 2.375 ( 1.376 2.627 9.682) 10.126 2.399 ( -0.748 2.724 4.961) 5.709 2.637 ( 1.717 -0.068 0.224) 1.733 2.711 ( -5.223 -1.857 3.212) 6.407 2.885 ( -0.886 1.413 2.850) 3.302 2.923 ( -3.142 2.807 1.966) 4.650 3.324 ( 12.961 -0.909 5.364) 14.056 3.370 ( 2.718 4.163 0.573) 5.004 3.383 ( -0.125 1.905 -0.444) 1.960 3.505 ( 4.102 -6.990 5.466) 9.775 3.552 ( -5.490 -12.043 2.308) 13.435 3.805 ( -16.254 1.421 14.462) 21.803 4.441 ( 2.124 11.669 2.537) 12.129 4.508 ( -3.175 9.511 0.208) 10.029 4.698 ( 5.743 7.052 3.494) 9.743 4.732 ( 4.723 -8.403 13.366) 16.479 4.824 ( -4.746 5.649 3.819) 8.308 4.883 ( -9.169 -11.974 13.003) 19.913 5.049 ( 6.520 -2.939 -1.483) 7.304 5.126 ( -2.777 -4.115 0.481) 4.988 5.231 ( 5.235 7.057 4.906) 10.063 5.281 ( 1.871 1.494 0.296) 2.413 5.314 ( 0.500 1.299 2.409) 2.782 5.377 ( -4.631 2.355 3.630) 6.337 5.708 ( 2.557 6.116 5.978) 8.927 5.767 ( -3.053 8.859 7.066) 11.736 6.202 ( 9.748 2.084 -5.355) 11.315 6.357 ( -5.362 1.820 -6.815) 8.860 6.446 ( 18.157 -3.974 -0.715) 18.600 6.772 ( 9.830 2.767 7.244) 12.520 6.821 ( -13.288 -5.773 -0.685) 14.504 6.903 ( 1.698 0.275 -6.572) 6.793 6.942 ( -4.845 -1.423 0.944) 5.137 6.965 ( -4.041 1.426 2.810) 5.125 7.221 ( 2.368 -3.706 9.134) 10.138 7.327 ( -3.555 -5.250 5.309) 8.269 9.239 ( -2.839 -5.355 -5.702) 8.322 9.270 ( -5.292 -4.967 -4.650) 8.620 9.538 ( 2.694 1.784 -0.426) 3.259 9.598 ( -2.916 1.562 -2.284) 4.020 9.712 ( 3.265 -3.081 -2.849) 5.317 9.787 ( -3.693 -3.161 -3.342) 5.899 10.332 ( -0.087 0.527 -5.403) 5.429 10.342 ( -1.077 0.499 -5.110) 5.246 10.464 ( 2.139 0.039 -5.311) 5.726 10.508 ( -1.707 0.412 -5.430) 5.707 10.644 ( 5.553 8.547 2.866) 10.588 10.731 ( -2.206 9.210 3.303) 10.030 10.977 ( 1.927 -2.188 0.248) 2.926 11.009 ( -0.742 -1.638 0.469) 1.858 11.737 ( 6.849 -2.585 -0.055) 7.321 11.890 ( -7.094 -4.029 -1.337) 8.267 16.427 ( 5.563 4.445 0.777) 7.163 16.537 ( -4.435 4.768 -0.251) 6.516 17.447 ( 4.774 -11.446 -5.770) 13.678 17.570 ( -6.940 -10.626 -3.734) 13.229 18.005 ( 3.398 1.710 -2.306) 4.449 18.073 ( -2.902 0.556 -3.743) 4.768 18.215 ( 4.222 7.186 -9.137) 12.368 18.255 ( 1.033 8.122 -15.011) 17.099 ======================= Grid point 37 (12/36) ======================= q-point: ( 0.40 0.40 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 9.301 9.301 9.024) 15.952 1.111 ( 5.432 5.432 25.428) 26.563 1.145 ( -4.096 -4.096 16.631) 17.611 1.373 ( -15.497 -15.497 14.482) 26.269 1.486 ( -3.034 -3.034 1.557) 4.564 1.569 ( -8.572 -8.572 3.510) 12.620 1.625 ( -1.085 -1.085 2.528) 2.957 1.661 ( -3.699 -3.699 2.691) 5.882 1.923 ( 8.843 8.843 1.146) 12.558 2.073 ( -1.152 -1.152 0.358) 1.668 2.085 ( 0.129 0.129 -0.730) 0.752 2.160 ( -2.653 -2.653 -0.893) 3.856 2.437 ( 2.629 2.629 6.065) 7.114 2.454 ( 1.215 1.215 3.842) 4.209 2.632 ( 0.242 0.242 -1.408) 1.449 2.660 ( -2.346 -2.346 -0.034) 3.318 2.942 ( 3.438 3.438 1.503) 5.089 2.984 ( 1.009 1.009 1.536) 2.096 3.216 ( -2.258 -2.258 -2.311) 3.942 3.295 ( -8.369 -8.369 -2.119) 12.024 3.430 ( 1.419 1.419 -0.447) 2.056 3.432 ( 1.168 1.168 -0.498) 1.725 3.634 ( 9.820 9.820 15.785) 21.024 3.794 ( -3.959 -3.959 14.001) 15.079 4.552 ( -0.022 -0.022 13.533) 13.533 4.594 ( 0.217 0.217 9.806) 9.811 4.610 ( 1.415 1.415 4.653) 5.065 4.653 ( -8.458 -8.458 16.209) 20.144 4.891 ( 7.484 7.484 0.359) 10.590 4.988 ( 2.187 2.187 -2.030) 3.700 5.011 ( 1.732 1.732 -0.889) 2.606 5.054 ( -2.428 -2.428 -0.658) 3.497 5.205 ( -0.615 -0.615 0.080) 0.873 5.301 ( -5.423 -5.423 -0.501) 7.685 5.373 ( 4.538 4.538 3.310) 7.221 5.410 ( 0.962 0.962 3.145) 3.427 5.859 ( 6.899 6.899 9.584) 13.676 5.928 ( 2.332 2.332 10.134) 10.657 6.289 ( 5.988 5.988 -8.068) 11.697 6.366 ( -1.496 -1.496 -7.985) 8.261 6.431 ( 4.918 4.918 -1.699) 7.159 6.636 ( -11.227 -11.227 -1.766) 15.975 6.866 ( 6.142 6.142 9.563) 12.919 6.916 ( 1.420 1.420 -5.907) 6.240 6.921 ( -0.871 -0.871 -3.603) 3.807 7.038 ( 0.834 0.834 -0.569) 1.309 7.075 ( -4.075 -4.075 17.205) 18.144 7.207 ( -6.872 -6.872 5.452) 11.143 9.153 ( -1.767 -1.767 -3.143) 4.015 9.176 ( -3.516 -3.516 -2.629) 5.625 9.583 ( 2.546 2.546 -1.542) 3.917 9.630 ( -0.218 -0.218 -4.839) 4.849 9.659 ( -0.045 -0.045 -0.707) 0.710 9.714 ( -3.523 -3.523 -3.144) 5.891 10.343 ( 0.561 0.561 -7.633) 7.674 10.350 ( 0.032 0.032 -9.172) 9.172 10.476 ( 1.075 1.075 -3.633) 3.939 10.500 ( -0.986 -0.986 -3.901) 4.142 10.820 ( 6.658 6.658 2.335) 9.701 10.871 ( 2.421 2.421 2.331) 4.142 10.950 ( -0.040 -0.040 -0.209) 0.216 10.969 ( -1.628 -1.628 0.008) 2.302 11.713 ( 1.172 1.172 0.437) 1.713 11.787 ( -5.184 -5.184 -0.099) 7.331 16.539 ( 5.417 5.417 -0.104) 7.662 16.603 ( 0.241 0.241 -0.635) 0.721 17.291 ( -2.136 -2.136 -3.733) 4.802 17.363 ( -8.040 -8.040 -3.367) 11.858 18.046 ( 1.913 1.913 -3.028) 4.060 18.074 ( -0.593 -0.593 -3.712) 3.806 18.334 ( 3.779 3.779 -9.160) 10.606 18.359 ( 1.706 1.706 -11.495) 11.746 ======================= Grid point 50 (13/36) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 0.000 0.000 16.339) 16.339 0.616 ( 0.000 0.000 16.339) 16.339 1.370 ( -0.000 0.000 24.334) 24.334 1.811 ( 0.000 0.000 3.749) 3.749 1.811 ( 0.000 0.000 3.749) 3.749 1.869 ( 0.000 0.000 0.762) 0.762 1.949 ( 0.000 0.000 -2.847) 2.847 1.949 ( -0.000 0.000 -2.847) 2.847 1.980 ( 0.000 0.000 0.287) 0.287 2.031 ( 0.000 0.000 6.594) 6.594 2.185 ( -0.000 0.000 3.584) 3.584 2.189 ( 0.000 0.000 -2.086) 2.086 2.366 ( 0.000 0.000 2.134) 2.134 2.366 ( 0.000 -0.000 2.134) 2.134 2.653 ( 0.000 0.000 2.679) 2.679 3.058 ( 0.000 0.000 0.578) 0.578 3.097 ( 0.000 0.000 1.321) 1.321 3.097 ( 0.000 0.000 1.321) 1.321 3.259 ( 0.000 0.000 41.986) 41.986 3.352 ( 0.000 0.000 -1.996) 1.996 3.439 ( 0.000 0.000 -7.457) 7.457 4.091 ( 0.000 0.000 -0.871) 0.871 4.091 ( 0.000 0.000 -0.871) 0.871 4.343 ( 0.000 0.000 3.015) 3.015 4.343 ( -0.000 -0.000 3.015) 3.015 4.352 ( -0.000 0.000 4.478) 4.478 4.445 ( 0.000 0.000 17.886) 17.886 4.837 ( 0.000 0.000 24.502) 24.502 5.033 ( 0.000 0.000 7.468) 7.468 5.033 ( 0.000 -0.000 7.468) 7.468 5.127 ( 0.000 0.000 15.349) 15.349 5.242 ( -0.000 -0.000 2.583) 2.583 5.242 ( -0.000 0.000 2.583) 2.583 5.549 ( 0.000 0.000 1.610) 1.610 5.589 ( -0.000 0.000 -0.644) 0.644 5.655 ( 0.000 0.000 18.735) 18.735 5.655 ( -0.000 0.000 18.735) 18.735 5.804 ( 0.000 0.000 -4.379) 4.379 5.877 ( 0.000 0.000 13.495) 13.495 5.877 ( -0.000 0.000 13.495) 13.495 6.287 ( 0.000 0.000 -8.430) 8.430 6.330 ( 0.000 0.000 -8.574) 8.574 6.677 ( -0.000 0.000 -10.920) 10.920 6.879 ( 0.000 0.000 -5.827) 5.827 7.103 ( 0.000 -0.000 22.179) 22.179 7.414 ( 0.000 0.000 4.716) 4.716 7.414 ( -0.000 -0.000 4.716) 4.716 7.697 ( -0.000 0.000 26.018) 26.018 9.300 ( 0.000 0.000 -13.883) 13.883 9.300 ( -0.000 0.000 -13.883) 13.883 9.411 ( -0.000 -0.000 -2.602) 2.602 9.612 ( -0.000 0.000 -6.934) 6.934 9.612 ( 0.000 0.000 -6.934) 6.934 9.638 ( 0.000 0.000 -16.195) 16.195 10.161 ( 0.000 -0.000 -11.193) 11.193 10.272 ( -0.000 0.000 -0.674) 0.674 10.398 ( 0.000 0.000 -4.511) 4.511 10.398 ( 0.000 0.000 -4.511) 4.511 10.589 ( 0.000 0.000 -3.282) 3.282 10.956 ( 0.000 -0.000 0.864) 0.864 10.991 ( 0.000 0.000 0.722) 0.722 11.397 ( 0.000 -0.000 -8.086) 8.086 11.602 ( 0.000 0.000 0.197) 0.197 11.602 ( -0.000 0.000 0.197) 0.197 16.333 ( -0.000 0.000 5.203) 5.203 16.539 ( -0.000 0.000 -1.645) 1.645 16.539 ( 0.000 0.000 -1.645) 1.645 17.789 ( 0.000 0.000 -4.315) 4.315 17.789 ( 0.000 0.000 -4.315) 4.315 17.868 ( 0.000 0.000 -1.396) 1.396 17.893 ( 0.000 0.000 -3.074) 3.074 17.992 ( 0.000 0.000 -10.569) 10.569 ======================= Grid point 51 (14/36) ======================= q-point: ( 0.20 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 14.671 0.000 11.056) 18.370 0.888 ( 19.850 0.000 10.496) 22.454 1.447 ( 8.037 0.000 21.720) 23.159 1.708 ( -8.822 0.000 5.352) 10.319 1.735 ( -9.650 0.000 -0.214) 9.652 1.823 ( 1.010 0.000 3.690) 3.826 1.919 ( -2.766 0.000 0.548) 2.820 1.951 ( -3.055 0.000 2.297) 3.823 2.027 ( 3.426 0.000 -1.746) 3.845 2.043 ( 2.650 0.000 1.396) 2.996 2.097 ( -5.054 0.000 1.394) 5.243 2.168 ( -1.870 0.000 -1.775) 2.578 2.445 ( 5.736 0.000 5.427) 7.897 2.447 ( 5.137 0.000 4.307) 6.704 2.654 ( 0.018 0.000 2.476) 2.476 3.001 ( -3.132 0.000 1.223) 3.362 3.053 ( -2.985 0.000 3.011) 4.239 3.073 ( -9.857 0.000 3.262) 10.383 3.267 ( -2.713 0.000 -0.617) 2.783 3.339 ( -0.525 0.000 0.745) 0.911 3.437 ( 13.315 0.000 31.354) 34.064 3.930 ( -14.010 0.000 1.881) 14.136 4.013 ( -8.449 0.000 5.079) 9.858 4.217 ( -2.910 0.000 6.196) 6.846 4.262 ( 3.057 0.000 -3.146) 4.387 4.592 ( 7.942 0.000 10.286) 12.996 4.597 ( -14.652 0.000 26.730) 30.482 4.767 ( 17.904 0.000 1.938) 18.009 5.050 ( -4.390 0.000 9.268) 10.255 5.052 ( 1.887 0.000 7.461) 7.696 5.129 ( 1.528 0.000 3.882) 4.172 5.194 ( -2.940 0.000 -0.674) 3.016 5.260 ( 0.558 0.000 5.438) 5.466 5.457 ( -6.134 0.000 7.530) 9.712 5.593 ( 0.336 0.000 6.920) 6.928 5.600 ( -3.359 0.000 18.363) 18.668 5.718 ( 2.955 0.000 14.155) 14.460 5.818 ( 0.920 0.000 7.828) 7.882 5.948 ( 5.093 0.000 0.116) 5.094 6.090 ( 17.748 0.000 6.888) 19.037 6.300 ( -2.631 0.000 -7.891) 8.319 6.456 ( 15.019 0.000 -3.151) 15.346 6.690 ( 1.292 0.000 -10.696) 10.774 6.845 ( -2.820 0.000 -6.072) 6.695 7.111 ( -1.451 0.000 14.490) 14.562 7.339 ( -6.973 0.000 6.571) 9.581 7.412 ( 0.770 0.000 9.722) 9.752 7.707 ( 0.098 0.000 23.091) 23.091 9.210 ( -6.398 0.000 -13.019) 14.506 9.263 ( -3.969 0.000 -13.205) 13.789 9.442 ( 1.642 0.000 -3.228) 3.621 9.515 ( -4.138 0.000 -9.655) 10.504 9.632 ( 1.890 0.000 -5.723) 6.027 9.703 ( 2.268 0.000 -11.661) 11.879 10.161 ( 0.627 0.000 -9.919) 9.939 10.331 ( 3.582 0.000 -1.851) 4.032 10.371 ( -1.928 0.000 -7.837) 8.071 10.374 ( -1.155 0.000 -4.389) 4.538 10.620 ( 1.658 0.000 -1.798) 2.446 10.860 ( -22.302 0.000 4.432) 22.738 10.997 ( -0.929 0.000 1.388) 1.670 11.008 ( 1.371 0.000 0.500) 1.459 11.644 ( 4.000 0.000 -0.018) 4.000 11.868 ( 6.534 0.000 -6.757) 9.400 16.356 ( 2.233 0.000 4.403) 4.937 16.524 ( -1.460 0.000 -1.080) 1.816 16.928 ( 27.331 0.000 -15.786) 31.562 17.723 ( -5.116 0.000 -5.188) 7.286 17.801 ( 1.331 0.000 -5.277) 5.442 17.890 ( 1.926 0.000 -1.852) 2.672 17.912 ( 0.552 0.000 -5.914) 5.939 17.992 ( -0.071 0.000 -8.101) 8.101 ======================= Grid point 52 (15/36) ======================= q-point: ( 0.40 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 17.683 0.000 4.472) 18.240 1.244 ( 13.473 0.000 10.195) 16.896 1.483 ( -14.617 0.000 1.253) 14.670 1.493 ( -11.170 0.000 9.508) 14.669 1.702 ( 13.799 0.000 10.435) 17.301 1.849 ( -3.202 0.000 2.562) 4.101 1.861 ( 3.543 0.000 3.368) 4.889 1.928 ( 0.132 0.000 1.077) 1.085 1.975 ( -3.614 0.000 0.626) 3.668 2.022 ( -6.603 0.000 2.188) 6.956 2.123 ( 3.053 0.000 -1.830) 3.559 2.150 ( 0.442 0.000 -1.641) 1.700 2.538 ( 3.582 0.000 6.337) 7.279 2.560 ( 3.900 0.000 8.369) 9.233 2.656 ( 1.483 0.000 2.057) 2.535 2.806 ( -11.224 0.000 4.332) 12.031 2.961 ( -1.866 0.000 3.057) 3.582 2.974 ( -3.560 0.000 3.475) 4.975 3.290 ( 1.606 0.000 -0.965) 1.874 3.317 ( -1.168 0.000 -1.361) 1.794 3.703 ( 5.829 0.000 9.619) 11.247 3.735 ( -3.778 0.000 1.840) 4.202 3.909 ( 6.128 0.000 26.843) 27.533 4.198 ( -13.265 0.000 20.825) 24.691 4.229 ( 2.701 0.000 2.667) 3.796 4.312 ( -6.967 0.000 9.426) 11.722 4.753 ( 7.768 0.000 8.291) 11.361 4.912 ( -7.193 0.000 7.036) 10.062 5.075 ( 8.463 0.000 0.158) 8.464 5.104 ( 2.244 0.000 3.783) 4.399 5.143 ( 1.049 0.000 0.734) 1.280 5.157 ( -0.267 0.000 -0.441) 0.516 5.251 ( -0.529 0.000 8.228) 8.245 5.330 ( -6.278 0.000 7.880) 10.075 5.550 ( -0.797 0.000 17.755) 17.772 5.569 ( -1.924 0.000 14.225) 14.355 5.781 ( 2.740 0.000 12.318) 12.619 5.821 ( -1.002 0.000 12.057) 12.098 6.073 ( 6.681 0.000 -5.939) 8.940 6.202 ( -5.351 0.000 -7.120) 8.906 6.523 ( 20.899 0.000 3.224) 21.146 6.731 ( 2.729 0.000 -9.767) 10.141 6.779 ( -3.532 0.000 -7.258) 8.072 6.809 ( 16.036 0.000 2.144) 16.178 6.939 ( -13.716 0.000 2.939) 14.027 7.134 ( -12.734 0.000 6.479) 14.287 7.509 ( 7.829 0.000 19.465) 20.981 7.660 ( -5.268 0.000 20.497) 21.163 9.112 ( -1.718 0.000 -11.682) 11.808 9.154 ( -5.058 0.000 -11.466) 12.532 9.464 ( 0.592 0.000 -5.307) 5.339 9.473 ( -0.587 0.000 -8.558) 8.578 9.682 ( 2.524 0.000 -5.325) 5.893 9.719 ( -0.707 0.000 -7.895) 7.927 10.211 ( 4.616 0.000 -5.582) 7.243 10.327 ( -0.790 0.000 -8.536) 8.573 10.335 ( -1.317 0.000 -10.230) 10.314 10.348 ( -6.650 0.000 0.098) 6.650 10.586 ( -1.092 0.000 0.845) 1.380 10.622 ( -1.579 0.000 -0.734) 1.742 11.023 ( 1.229 0.000 0.303) 1.266 11.031 ( 0.500 0.000 0.155) 0.524 11.757 ( 6.398 0.000 -1.110) 6.494 11.876 ( -4.013 0.000 -3.554) 5.360 16.416 ( 3.254 0.000 2.545) 4.131 16.480 ( -2.757 0.000 0.467) 2.796 17.380 ( 15.003 0.000 -16.271) 22.132 17.596 ( -7.446 0.000 -9.018) 11.694 17.847 ( 2.840 0.000 -8.258) 8.732 17.898 ( -1.778 0.000 -9.119) 9.291 17.938 ( 2.484 0.000 -2.992) 3.889 17.981 ( -1.300 0.000 -4.768) 4.942 ======================= Grid point 56 (16/36) ======================= q-point: ( 0.20 0.20 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 8.357 8.357 13.804) 18.172 1.124 ( 14.313 14.313 7.466) 21.574 1.518 ( 7.381 7.381 17.851) 20.679 1.677 ( -4.922 -4.922 0.148) 6.962 1.682 ( -6.299 -6.299 8.269) 12.154 1.766 ( -2.045 -2.045 2.823) 4.041 1.885 ( -2.797 -2.797 0.071) 3.956 1.934 ( -1.708 -1.708 3.063) 3.901 1.973 ( -2.755 -2.755 4.312) 5.812 2.056 ( -2.384 -2.384 0.968) 3.508 2.099 ( 2.865 2.865 -1.037) 4.183 2.150 ( -1.545 -1.545 -1.614) 2.716 2.418 ( 2.062 2.062 1.272) 3.181 2.562 ( 4.458 4.458 7.959) 10.154 2.648 ( -0.591 -0.591 1.913) 2.088 2.981 ( -8.129 -8.129 4.191) 12.237 2.997 ( -3.240 -3.240 2.766) 5.352 2.998 ( -1.341 -1.341 1.468) 2.398 3.306 ( 3.147 3.147 -0.668) 4.501 3.361 ( 0.737 0.737 -1.780) 2.062 3.457 ( -1.475 -1.475 20.505) 20.611 3.663 ( -8.695 -8.695 7.386) 14.344 3.829 ( -6.777 -6.777 14.026) 16.988 4.419 ( 6.846 6.846 -3.087) 10.162 4.467 ( -3.280 -3.280 19.462) 20.007 4.572 ( 4.082 4.082 11.813) 13.148 4.603 ( 4.756 4.756 7.630) 10.171 4.831 ( 7.806 7.806 2.237) 11.264 4.979 ( -1.980 -1.980 8.461) 8.912 5.041 ( -2.241 -2.241 10.607) 11.070 5.136 ( -2.291 -2.291 0.671) 3.309 5.208 ( 3.722 3.722 0.444) 5.283 5.335 ( 2.871 2.871 4.282) 5.901 5.376 ( -6.805 -6.805 14.402) 17.321 5.495 ( -6.724 -6.724 15.927) 18.549 5.505 ( -2.420 -2.420 1.559) 3.761 5.856 ( 6.060 6.060 17.250) 19.262 5.894 ( 4.958 4.958 -3.049) 7.646 6.040 ( 6.040 6.040 16.468) 18.552 6.143 ( 7.681 7.681 -0.644) 10.881 6.279 ( -2.023 -2.023 -8.264) 8.746 6.568 ( 10.633 10.633 -1.571) 15.120 6.700 ( 0.958 0.958 -10.580) 10.666 6.821 ( -2.128 -2.128 -6.573) 7.229 7.123 ( -0.425 -0.425 11.295) 11.311 7.205 ( -9.818 -9.818 4.640) 14.639 7.466 ( 2.461 2.461 12.956) 13.416 7.673 ( -2.681 -2.681 23.808) 24.108 9.150 ( -4.745 -4.745 -12.401) 14.100 9.233 ( -2.984 -2.984 -10.835) 11.627 9.468 ( 1.667 1.667 -3.340) 4.088 9.522 ( -1.402 -1.402 -9.671) 9.872 9.566 ( -0.838 -0.838 -7.532) 7.625 9.719 ( -0.431 -0.431 -8.640) 8.662 10.145 ( -0.512 -0.512 -10.640) 10.665 10.324 ( -1.135 -1.135 -6.906) 7.090 10.356 ( -2.695 -2.695 -5.381) 6.594 10.410 ( 3.463 3.463 -3.502) 6.021 10.632 ( -0.372 -0.372 0.987) 1.118 10.808 ( -3.422 -3.422 2.150) 5.296 10.957 ( -0.316 -0.316 0.273) 0.523 11.018 ( 0.329 0.329 0.311) 0.560 11.648 ( 1.934 1.934 0.370) 2.760 11.902 ( 0.466 0.466 -5.301) 5.341 16.380 ( 2.499 2.499 3.570) 5.024 16.561 ( 0.787 0.787 -1.382) 1.775 17.058 ( 10.771 10.771 -15.573) 21.783 17.624 ( -7.426 -7.426 -6.328) 12.261 17.857 ( 4.865 4.865 -7.654) 10.291 17.908 ( 1.833 1.833 -2.251) 3.433 17.974 ( 3.436 3.436 -7.461) 8.903 17.989 ( -0.163 -0.163 -7.438) 7.442 ======================= Grid point 57 (17/36) ======================= q-point: ( 0.40 0.20 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 16.509 0.784 9.534) 19.081 1.377 ( 9.731 7.784 9.535) 15.691 1.425 ( -13.344 -0.769 7.241) 15.202 1.592 ( -9.227 3.976 7.342) 12.444 1.707 ( 3.939 -3.929 4.562) 7.195 1.745 ( 5.084 -2.621 5.296) 7.795 1.825 ( -0.848 -3.077 5.006) 5.937 1.896 ( 1.742 -5.012 3.268) 6.232 1.933 ( -2.486 -4.960 4.256) 6.992 2.015 ( -5.422 0.846 1.019) 5.581 2.130 ( 2.016 -0.636 -0.802) 2.260 2.152 ( 0.864 0.154 -1.652) 1.871 2.474 ( 3.067 0.052 3.098) 4.359 2.563 ( -4.722 -1.050 6.247) 7.901 2.670 ( 3.950 -1.050 3.683) 5.501 2.792 ( -7.977 -3.633 4.042) 9.652 2.949 ( -0.720 -0.200 3.367) 3.449 2.969 ( -1.862 2.068 2.390) 3.668 3.346 ( 0.434 2.345 -0.767) 2.505 3.358 ( -0.686 2.821 -1.441) 3.241 3.424 ( 2.176 -14.546 2.869) 14.985 3.517 ( -6.299 -14.536 0.108) 15.842 3.947 ( 13.330 5.014 31.035) 34.147 4.244 ( -13.899 0.721 28.350) 31.582 4.498 ( 1.808 14.119 2.381) 14.432 4.539 ( -2.321 17.382 4.696) 18.154 4.784 ( 7.805 3.627 6.039) 10.514 4.924 ( -4.987 0.719 4.670) 6.870 5.010 ( 1.113 -4.180 7.845) 8.959 5.017 ( 3.610 -3.622 0.828) 5.180 5.143 ( 4.370 -2.769 8.013) 9.538 5.242 ( -0.735 -0.890 9.268) 9.340 5.264 ( -2.942 0.484 4.951) 5.780 5.315 ( -3.574 3.582 3.831) 6.347 5.430 ( 0.360 -6.783 10.837) 12.790 5.457 ( -2.161 -5.752 5.529) 8.266 5.941 ( 2.821 10.380 15.536) 18.896 5.974 ( 0.630 10.544 9.541) 14.233 6.104 ( 4.249 3.775 -1.901) 5.994 6.208 ( -4.632 0.293 -7.875) 9.141 6.469 ( 19.502 -4.690 4.414) 20.538 6.732 ( 2.105 0.133 -9.887) 10.110 6.764 ( -3.746 -1.600 -6.670) 7.815 6.833 ( 9.025 2.182 1.099) 9.350 6.903 ( -11.554 -4.113 2.956) 12.615 7.083 ( -7.499 -3.024 4.574) 9.289 7.521 ( 3.867 0.321 19.852) 20.227 7.610 ( -3.798 -4.399 22.081) 22.833 9.082 ( -0.582 -2.226 -9.945) 10.207 9.137 ( -5.079 -1.264 -8.718) 10.168 9.489 ( 0.284 1.250 -6.812) 6.931 9.493 ( -0.119 1.524 -6.802) 6.971 9.612 ( 3.318 -4.126 -7.315) 9.030 9.680 ( -2.960 -3.551 -7.299) 8.640 10.166 ( 2.835 -2.717 -9.245) 10.044 10.259 ( -5.556 -4.975 -6.585) 9.949 10.335 ( 2.057 1.559 -7.304) 7.746 10.398 ( -3.507 2.353 -4.202) 5.958 10.673 ( 4.684 8.010 -0.270) 9.284 10.759 ( -2.888 8.646 -0.693) 9.142 10.981 ( 1.950 -2.778 0.011) 3.395 11.015 ( -0.962 -1.977 -0.014) 2.198 11.733 ( 5.751 -1.601 -0.305) 5.977 11.852 ( -4.823 -2.426 -2.427) 5.919 16.451 ( 4.036 3.358 1.706) 5.521 16.530 ( -3.158 3.863 -0.317) 5.000 17.277 ( 9.530 -6.880 -10.784) 15.951 17.458 ( -8.345 -9.769 -7.514) 14.884 17.937 ( 2.202 2.950 -5.761) 6.837 17.967 ( 0.617 3.817 -7.643) 8.565 17.982 ( 2.237 4.222 -8.115) 9.417 18.019 ( 0.205 5.432 -9.222) 10.705 ======================= Grid point 62 (18/36) ======================= q-point: ( 0.40 0.40 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 10.242 10.242 12.323) 19.017 1.426 ( -4.184 -4.184 13.271) 14.530 1.525 ( 6.630 6.630 13.256) 16.237 1.532 ( -1.631 -1.631 3.261) 3.994 1.664 ( -8.820 -8.820 7.415) 14.511 1.686 ( -1.170 -1.170 3.349) 3.735 1.708 ( -6.347 -6.347 13.704) 16.382 1.745 ( -2.664 -2.664 6.491) 7.505 1.955 ( 5.997 5.997 1.860) 8.683 2.067 ( 0.418 0.418 -0.937) 1.108 2.083 ( -0.999 -0.999 0.620) 1.542 2.140 ( -1.772 -1.772 -0.944) 2.678 2.518 ( 2.858 2.858 1.612) 4.352 2.581 ( -0.292 -0.292 7.391) 7.403 2.601 ( -0.964 -0.964 -1.398) 1.953 2.683 ( -5.414 -5.414 2.525) 8.061 2.983 ( 2.617 2.617 2.409) 4.416 3.019 ( 0.768 0.768 1.737) 2.049 3.191 ( -3.650 -3.650 -0.052) 5.162 3.261 ( -8.460 -8.460 -1.063) 12.011 3.412 ( 1.388 1.388 -1.292) 2.350 3.416 ( 1.188 1.188 -1.168) 2.047 4.089 ( 7.574 7.574 28.914) 30.834 4.215 ( -3.831 -3.831 27.118) 27.654 4.735 ( 7.007 7.007 7.564) 12.467 4.750 ( 4.331 4.331 11.328) 12.878 4.902 ( -0.912 -0.912 5.945) 6.083 4.919 ( 5.252 5.252 1.294) 7.540 4.947 ( -2.772 -2.772 3.293) 5.119 4.985 ( -0.159 -0.159 3.697) 3.704 5.091 ( -0.455 -0.455 16.250) 16.263 5.128 ( -4.004 -4.004 15.922) 16.899 5.249 ( -2.876 -2.876 7.050) 8.139 5.300 ( -4.239 -4.239 0.610) 6.026 5.407 ( 2.655 2.655 0.723) 3.824 5.434 ( 1.090 1.090 -0.179) 1.552 6.126 ( 4.205 4.205 -8.179) 10.112 6.133 ( 6.884 6.884 12.731) 16.027 6.204 ( -0.134 -0.134 -5.322) 5.326 6.257 ( 3.580 3.580 22.151) 22.722 6.397 ( 4.416 4.416 -1.750) 6.485 6.648 ( -11.942 -11.942 3.744) 17.299 6.742 ( 0.880 0.880 -10.129) 10.205 6.775 ( -2.882 -2.882 -8.343) 9.285 6.942 ( 5.920 5.920 0.311) 8.378 7.040 ( -2.617 -2.617 0.598) 3.749 7.504 ( -1.377 -1.377 22.309) 22.394 7.517 ( -3.195 -3.195 25.006) 25.411 9.060 ( 0.644 0.644 -6.245) 6.311 9.099 ( -2.383 -2.383 -5.097) 6.110 9.485 ( -0.374 -0.374 -9.830) 9.844 9.501 ( -1.084 -1.084 -7.007) 7.173 9.589 ( 1.138 1.138 -6.964) 7.148 9.618 ( -1.836 -1.836 -7.086) 7.547 10.134 ( -0.066 -0.066 -11.572) 11.572 10.169 ( -3.290 -3.290 -9.975) 11.007 10.382 ( 2.505 2.505 -5.465) 6.513 10.419 ( -0.556 -0.556 -4.145) 4.219 10.834 ( 5.955 5.955 -1.284) 8.520 10.882 ( 1.896 1.896 -1.665) 3.156 10.944 ( -0.207 -0.207 -0.437) 0.527 10.967 ( -2.050 -2.050 -0.333) 2.918 11.724 ( 1.241 1.241 0.613) 1.859 11.782 ( -3.771 -3.771 -0.382) 5.347 16.537 ( 4.162 4.162 -0.042) 5.886 16.585 ( 0.301 0.301 -1.121) 1.199 17.188 ( -0.375 -0.375 -6.291) 6.313 17.270 ( -7.471 -7.471 -5.853) 12.078 17.972 ( 1.193 1.193 -4.087) 4.422 17.985 ( -0.004 -0.004 -4.723) 4.723 18.099 ( 3.651 3.651 -13.141) 14.119 18.112 ( 2.303 2.303 -12.205) 12.632 ======================= Grid point 75 (19/36) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 0.000 0.000 15.026) 15.026 0.930 ( 0.000 0.000 15.026) 15.026 1.737 ( -0.000 0.000 13.239) 13.239 1.841 ( -0.000 -0.000 -2.229) 2.229 1.841 ( -0.000 0.000 -2.229) 2.229 1.894 ( -0.000 0.000 1.833) 1.833 1.925 ( -0.000 -0.000 1.792) 1.792 1.925 ( -0.000 0.000 1.792) 1.792 1.992 ( 0.000 0.000 0.928) 0.928 2.145 ( 0.000 0.000 -2.288) 2.288 2.163 ( -0.000 -0.000 6.359) 6.359 2.262 ( -0.000 0.000 3.853) 3.853 2.406 ( -0.000 0.000 1.742) 1.742 2.406 ( 0.000 0.000 1.742) 1.742 2.718 ( 0.000 0.000 3.912) 3.912 3.072 ( 0.000 0.000 0.855) 0.855 3.122 ( 0.000 0.000 1.095) 1.095 3.122 ( 0.000 0.000 1.095) 1.095 3.292 ( -0.000 0.000 -7.225) 7.225 3.302 ( 0.000 0.000 -3.010) 3.010 3.978 ( -0.000 -0.000 29.273) 29.273 4.096 ( 0.000 0.000 1.433) 1.433 4.096 ( -0.000 -0.000 1.433) 1.433 4.395 ( 0.000 0.000 1.568) 1.568 4.395 ( 0.000 0.000 1.568) 1.568 4.483 ( 0.000 0.000 8.737) 8.737 4.916 ( 0.000 -0.000 26.512) 26.512 5.102 ( 0.000 0.000 1.879) 1.879 5.102 ( 0.000 0.000 1.879) 1.879 5.236 ( 0.000 0.000 14.201) 14.201 5.268 ( 0.000 -0.000 -0.472) 0.472 5.268 ( 0.000 0.000 -0.472) 0.472 5.592 ( 0.000 0.000 30.059) 30.059 5.603 ( 0.000 0.000 2.226) 2.226 5.634 ( 0.000 0.000 9.035) 9.035 5.714 ( -0.000 -0.000 -4.995) 4.995 6.074 ( 0.000 0.000 14.378) 14.378 6.074 ( 0.000 0.000 14.378) 14.378 6.087 ( -0.000 0.000 -11.237) 11.237 6.165 ( 0.000 0.000 -8.007) 8.007 6.210 ( 0.000 0.000 25.287) 25.287 6.210 ( 0.000 -0.000 25.287) 25.287 6.450 ( 0.000 0.000 -10.768) 10.768 6.775 ( 0.000 0.000 -3.035) 3.035 7.570 ( 0.000 0.000 24.119) 24.119 7.599 ( 0.000 0.000 14.481) 14.481 7.599 ( 0.000 0.000 14.481) 14.481 8.198 ( 0.000 0.000 22.531) 22.531 9.012 ( 0.000 0.000 -14.832) 14.832 9.012 ( 0.000 0.000 -14.832) 14.832 9.242 ( 0.000 0.000 -23.599) 23.599 9.326 ( 0.000 0.000 -6.183) 6.183 9.437 ( 0.000 0.000 -10.432) 10.432 9.437 ( 0.000 0.000 -10.432) 10.432 9.914 ( 0.000 0.000 -12.471) 12.471 10.257 ( -0.000 -0.000 -9.687) 9.687 10.257 ( 0.000 0.000 -9.687) 9.687 10.260 ( -0.000 0.000 -0.548) 0.548 10.519 ( 0.000 0.000 -3.580) 3.580 10.975 ( 0.000 0.000 1.012) 1.012 11.005 ( 0.000 0.000 0.633) 0.633 11.193 ( -0.000 -0.000 -12.440) 12.440 11.607 ( 0.000 0.000 0.218) 0.218 11.607 ( -0.000 -0.000 0.218) 0.218 16.463 ( 0.000 0.000 8.022) 8.022 16.501 ( -0.000 0.000 -2.081) 2.081 16.501 ( 0.000 0.000 -2.081) 2.081 17.707 ( 0.000 0.000 -3.702) 3.702 17.707 ( 0.000 0.000 -3.702) 3.702 17.750 ( 0.000 0.000 -13.620) 13.620 17.834 ( -0.000 -0.000 -2.663) 2.663 17.838 ( 0.000 0.000 -1.609) 1.609 ======================= Grid point 76 (20/36) ======================= q-point: ( 0.20 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 8.592 0.000 12.131) 14.866 1.105 ( 14.237 0.000 11.032) 18.011 1.726 ( -7.414 0.000 0.259) 7.418 1.771 ( -5.926 0.000 0.991) 6.008 1.782 ( 3.022 0.000 11.275) 11.673 1.889 ( 0.454 0.000 2.799) 2.835 1.923 ( 0.448 0.000 0.601) 0.749 2.001 ( 1.524 0.000 0.604) 1.639 2.001 ( 0.308 0.000 1.175) 1.215 2.093 ( -1.855 0.000 3.271) 3.761 2.133 ( -1.187 0.000 -1.674) 2.052 2.139 ( -7.013 0.000 2.487) 7.441 2.523 ( 6.845 0.000 3.200) 7.556 2.523 ( 7.939 0.000 2.873) 8.443 2.715 ( -0.298 0.000 3.643) 3.655 3.028 ( -2.449 0.000 1.442) 2.842 3.096 ( -8.061 0.000 -0.652) 8.088 3.097 ( -2.335 0.000 1.680) 2.877 3.236 ( 0.506 0.000 -2.068) 2.129 3.299 ( -0.621 0.000 -2.754) 2.823 3.881 ( -5.654 0.000 9.588) 11.131 3.990 ( -12.219 0.000 4.020) 12.863 4.236 ( 8.545 0.000 14.089) 16.478 4.240 ( 1.170 0.000 0.607) 1.319 4.383 ( 0.560 0.000 9.938) 9.954 4.811 ( 15.326 0.000 3.465) 15.713 4.917 ( 0.682 0.000 21.074) 21.085 5.076 ( -3.234 0.000 9.137) 9.693 5.144 ( -6.704 0.000 7.208) 9.843 5.147 ( 3.733 0.000 5.935) 7.011 5.171 ( -5.673 0.000 -1.116) 5.782 5.267 ( -1.049 0.000 7.345) 7.420 5.490 ( -6.973 0.000 23.138) 24.166 5.564 ( -3.486 0.000 3.949) 5.267 5.741 ( 6.056 0.000 8.414) 10.367 5.784 ( 6.011 0.000 -5.484) 8.136 5.917 ( -5.286 0.000 7.075) 8.831 6.072 ( 0.026 0.000 14.051) 14.051 6.103 ( -0.387 0.000 8.111) 8.120 6.133 ( -2.620 0.000 -6.671) 7.167 6.350 ( 12.691 0.000 20.304) 23.944 6.473 ( 2.238 0.000 -9.922) 10.171 6.523 ( 20.048 0.000 13.896) 24.394 6.738 ( -3.185 0.000 -2.683) 4.165 7.378 ( -11.892 0.000 15.334) 19.405 7.532 ( -6.627 0.000 14.353) 15.809 7.761 ( 8.747 0.000 22.145) 23.810 8.184 ( -1.660 0.000 22.291) 22.352 8.932 ( -5.771 0.000 -14.599) 15.699 8.974 ( -3.364 0.000 -16.074) 16.422 9.246 ( -0.292 0.000 -17.656) 17.658 9.326 ( -0.572 0.000 -8.823) 8.842 9.451 ( 2.439 0.000 -12.580) 12.814 9.494 ( 4.174 0.000 -7.640) 8.706 9.940 ( 3.142 0.000 -11.782) 12.193 10.191 ( -4.473 0.000 -10.033) 10.985 10.201 ( -3.909 0.000 -10.015) 10.751 10.336 ( 4.967 0.000 -0.783) 5.028 10.563 ( 2.497 0.000 -3.785) 4.535 10.863 ( -19.586 0.000 -3.881) 19.967 11.003 ( -0.205 0.000 -0.576) 0.612 11.014 ( 0.717 0.000 0.106) 0.725 11.643 ( 3.399 0.000 -0.051) 3.399 11.754 ( 6.556 0.000 -4.611) 8.015 16.467 ( 0.542 0.000 6.800) 6.822 16.500 ( -0.133 0.000 -1.232) 1.240 16.707 ( 16.909 0.000 -7.850) 18.642 17.574 ( -8.536 0.000 -9.997) 13.146 17.714 ( 0.724 0.000 -3.559) 3.632 17.807 ( 0.036 0.000 -4.698) 4.698 17.846 ( 2.187 0.000 -5.775) 6.175 17.851 ( 1.089 0.000 -2.088) 2.355 ======================= Grid point 77 (21/36) ======================= q-point: ( 0.40 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 12.146 0.000 6.358) 13.709 1.388 ( 9.340 0.000 5.234) 10.707 1.534 ( -8.471 0.000 3.808) 9.288 1.625 ( -7.977 0.000 4.588) 9.203 1.872 ( 2.585 0.000 5.902) 6.443 1.913 ( -2.420 0.000 3.485) 4.243 1.931 ( 5.680 0.000 3.655) 6.755 1.956 ( 0.824 0.000 1.498) 1.710 2.001 ( -3.303 0.000 1.829) 3.775 2.056 ( -4.382 0.000 1.258) 4.559 2.096 ( 2.424 0.000 -0.753) 2.538 2.124 ( 0.156 0.000 -0.828) 0.842 2.639 ( 4.202 0.000 4.006) 5.806 2.676 ( 4.994 0.000 3.770) 6.257 2.708 ( 1.374 0.000 3.011) 3.310 2.871 ( -10.181 0.000 2.044) 10.384 3.005 ( -0.616 0.000 1.669) 1.780 3.032 ( -3.159 0.000 2.475) 4.013 3.266 ( 1.045 0.000 -1.581) 1.896 3.281 ( -0.761 0.000 -2.263) 2.388 3.787 ( -2.788 0.000 3.739) 4.665 3.797 ( -4.707 0.000 4.312) 6.383 4.278 ( 1.211 0.000 1.466) 1.901 4.294 ( -0.538 0.000 4.000) 4.036 4.559 ( 13.974 0.000 25.849) 29.384 4.861 ( -13.734 0.000 20.924) 25.029 4.957 ( 2.975 0.000 13.565) 13.887 5.005 ( 0.407 0.000 8.261) 8.271 5.073 ( -0.616 0.000 -1.169) 1.321 5.089 ( -2.076 0.000 -2.169) 3.002 5.236 ( 4.171 0.000 10.090) 10.918 5.273 ( 1.696 0.000 13.231) 13.339 5.399 ( -0.841 0.000 9.238) 9.276 5.471 ( -5.258 0.000 5.860) 7.873 5.813 ( 1.458 0.000 9.297) 9.411 5.842 ( -1.997 0.000 8.558) 8.788 5.928 ( 6.827 0.000 -5.048) 8.491 6.054 ( -5.054 0.000 -6.598) 8.311 6.081 ( 0.733 0.000 12.508) 12.529 6.094 ( -0.482 0.000 9.875) 9.887 6.541 ( 4.315 0.000 -7.568) 8.712 6.641 ( -4.914 0.000 -5.358) 7.271 6.690 ( 18.687 0.000 15.064) 24.003 6.946 ( 16.971 0.000 13.506) 21.689 7.085 ( -14.392 0.000 13.254) 19.566 7.317 ( -14.148 0.000 13.664) 19.669 7.948 ( 9.002 0.000 23.012) 24.710 8.109 ( -5.932 0.000 22.477) 23.247 8.850 ( -1.084 0.000 -14.639) 14.679 8.889 ( -4.044 0.000 -15.382) 15.905 9.250 ( 1.323 0.000 -13.598) 13.662 9.294 ( -2.308 0.000 -11.544) 11.772 9.526 ( 3.502 0.000 -10.830) 11.382 9.556 ( 1.003 0.000 -6.980) 7.052 10.048 ( 5.014 0.000 -12.444) 13.416 10.114 ( -3.733 0.000 -12.314) 12.867 10.150 ( 3.667 0.000 -6.762) 7.693 10.351 ( -9.011 0.000 -0.467) 9.024 10.559 ( -3.085 0.000 -3.776) 4.876 10.580 ( -0.998 0.000 -3.373) 3.518 11.020 ( 0.789 0.000 -0.565) 0.971 11.026 ( 0.241 0.000 -0.635) 0.679 11.732 ( 4.587 0.000 -1.341) 4.779 11.802 ( -1.359 0.000 -3.591) 3.839 16.481 ( 0.744 0.000 4.141) 4.208 16.494 ( -0.466 0.000 1.077) 1.174 17.075 ( 16.674 0.000 -13.466) 21.433 17.367 ( -11.704 0.000 -12.793) 17.339 17.740 ( 1.754 0.000 -3.482) 3.899 17.780 ( -1.904 0.000 -3.473) 3.961 17.874 ( 0.968 0.000 -3.332) 3.470 17.880 ( 0.612 0.000 -5.096) 5.133 ======================= Grid point 81 (22/36) ======================= q-point: ( 0.20 0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 6.953 6.953 13.250) 16.500 1.257 ( 11.734 11.734 6.732) 17.908 1.682 ( -3.423 -3.423 0.483) 4.864 1.799 ( 1.339 1.339 7.284) 7.526 1.816 ( -4.368 -4.368 5.681) 8.392 1.826 ( -0.657 -0.657 5.943) 6.015 1.866 ( 0.308 0.308 -1.883) 1.933 1.992 ( -0.509 -0.509 2.431) 2.535 2.034 ( -1.278 -1.278 2.038) 2.724 2.075 ( 2.532 2.532 -1.137) 3.757 2.128 ( -0.434 -0.434 -0.720) 0.946 2.133 ( -4.352 -4.352 5.752) 8.424 2.438 ( 1.484 1.484 0.718) 2.218 2.671 ( 5.463 5.463 3.633) 8.537 2.698 ( -1.487 -1.487 3.119) 3.762 3.015 ( -7.314 -7.314 -0.288) 10.348 3.025 ( -0.675 -0.675 1.227) 1.555 3.049 ( -2.509 -2.509 2.316) 4.237 3.284 ( 3.144 3.144 -1.505) 4.694 3.319 ( 1.191 1.191 -2.332) 2.877 3.649 ( -12.651 -12.651 5.133) 18.612 3.777 ( -15.091 -15.091 5.530) 22.047 4.335 ( 7.556 7.556 24.270) 26.519 4.372 ( 9.656 9.656 -0.893) 13.685 4.568 ( 7.659 7.659 0.928) 10.871 4.864 ( 4.925 4.925 3.883) 7.974 4.902 ( -0.579 -0.579 13.709) 13.733 5.049 ( -5.126 -5.126 18.850) 20.196 5.089 ( -0.939 -0.939 9.682) 9.773 5.162 ( 1.661 1.661 3.480) 4.198 5.198 ( 2.360 2.360 1.042) 3.497 5.292 ( -0.340 -0.340 9.594) 9.606 5.459 ( -2.451 -2.451 14.563) 14.970 5.560 ( -2.014 -2.014 5.808) 6.469 5.690 ( -2.617 -2.617 11.492) 12.074 5.785 ( -2.982 -2.982 9.590) 10.476 5.832 ( 1.430 1.430 -1.108) 2.306 6.107 ( -1.289 -1.289 -6.249) 6.510 6.157 ( 3.948 3.948 1.963) 5.918 6.159 ( 2.596 2.596 7.626) 8.464 6.474 ( 8.380 8.380 25.431) 28.057 6.488 ( 1.608 1.608 -9.268) 9.543 6.625 ( 11.868 11.868 10.434) 19.763 6.707 ( -2.702 -2.702 -2.492) 4.562 7.341 ( -5.790 -5.790 13.349) 15.660 7.395 ( -9.329 -9.329 15.392) 20.272 7.843 ( 5.686 5.686 22.266) 23.674 8.156 ( -2.563 -2.563 22.599) 22.888 8.876 ( -3.251 -3.251 -15.240) 15.918 8.990 ( -0.492 -0.492 -13.266) 13.284 9.248 ( -0.135 -0.135 -17.555) 17.556 9.341 ( 0.578 0.578 -10.092) 10.125 9.386 ( -1.400 -1.400 -10.082) 10.274 9.545 ( 1.272 1.272 -8.209) 8.404 9.922 ( -0.270 -0.270 -11.538) 11.544 10.161 ( -1.690 -1.690 -9.676) 9.967 10.163 ( -3.630 -3.630 -11.410) 12.511 10.392 ( 3.861 3.861 -0.406) 5.476 10.598 ( 1.138 1.138 -3.972) 4.286 10.783 ( -6.567 -6.567 -4.771) 10.442 10.963 ( -0.759 -0.759 0.290) 1.112 11.018 ( -0.100 -0.100 -0.301) 0.333 11.655 ( 2.057 2.057 0.375) 2.933 11.802 ( 2.214 2.214 -4.461) 5.450 16.466 ( 0.770 0.770 4.550) 4.678 16.534 ( 0.967 0.967 -0.588) 1.488 16.815 ( 10.150 10.150 -9.152) 17.024 17.469 ( -7.924 -7.924 -9.282) 14.551 17.746 ( 2.006 2.006 -4.365) 5.206 17.840 ( 0.697 0.697 -5.444) 5.533 17.850 ( 1.806 1.806 -6.104) 6.617 17.864 ( 1.088 1.088 -2.350) 2.809 ======================= Grid point 82 (23/36) ======================= q-point: ( 0.40 0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 11.313 4.672 9.320) 15.384 1.474 ( 2.293 6.255 3.043) 7.324 1.561 ( -2.117 3.997 6.152) 7.636 1.693 ( -7.212 4.697 3.179) 9.175 1.803 ( 2.961 -5.949 5.758) 8.793 1.884 ( -0.732 -1.434 6.138) 6.346 1.925 ( 3.701 -1.631 4.389) 5.968 1.946 ( 1.304 0.402 1.868) 2.313 2.007 ( -4.336 -1.591 2.727) 5.364 2.031 ( -2.541 -0.371 0.795) 2.689 2.124 ( 1.052 -0.211 0.302) 1.115 2.133 ( 1.013 0.573 -0.044) 1.165 2.522 ( 5.326 -3.753 1.884) 6.782 2.639 ( -4.850 -3.508 2.693) 6.564 2.750 ( 3.170 -0.203 3.368) 4.630 2.848 ( -6.937 -3.964 1.612) 8.150 3.010 ( -0.741 0.578 2.136) 2.334 3.013 ( -1.035 0.467 2.390) 2.646 3.320 ( 0.231 3.276 -1.764) 3.728 3.325 ( -0.470 3.398 -1.728) 3.841 3.491 ( -1.776 -17.474 3.824) 17.976 3.544 ( -6.615 -16.926 2.828) 18.391 4.485 ( 5.303 11.379 9.648) 15.832 4.526 ( 2.995 11.346 6.827) 13.576 4.667 ( 6.776 11.668 12.590) 18.455 4.876 ( -10.233 1.512 17.968) 20.733 4.907 ( 0.868 -2.758 5.131) 5.890 4.926 ( -0.682 -4.078 2.939) 5.073 5.128 ( 3.739 3.114 13.326) 14.186 5.195 ( -1.585 5.442 7.373) 9.300 5.261 ( 3.707 1.612 8.781) 9.667 5.278 ( 1.853 1.359 8.653) 8.952 5.407 ( -1.637 1.100 6.625) 6.912 5.464 ( -5.698 -0.539 6.726) 8.832 5.686 ( 1.499 -9.131 14.190) 16.940 5.730 ( -2.624 -7.541 14.466) 16.523 5.931 ( 6.396 0.686 -6.318) 9.016 6.047 ( -4.409 -0.763 -7.963) 9.134 6.195 ( 1.304 7.531 6.562) 10.074 6.210 ( 0.386 8.336 4.370) 9.420 6.541 ( 3.410 0.078 -7.381) 8.131 6.618 ( -2.913 -1.761 -4.746) 5.840 6.724 ( 13.980 2.222 19.644) 24.213 6.940 ( 14.481 0.433 11.565) 18.537 7.073 ( -15.069 -1.954 14.811) 21.219 7.230 ( -10.302 -7.062 12.580) 17.727 7.964 ( 5.937 0.993 23.047) 23.820 8.080 ( -4.850 -2.684 22.958) 23.618 8.849 ( 1.367 0.705 -13.574) 13.660 8.925 ( -4.909 3.013 -12.583) 13.839 9.263 ( 2.320 0.432 -14.195) 14.390 9.321 ( -2.392 1.883 -11.933) 12.315 9.432 ( 4.266 -5.636 -10.246) 12.448 9.519 ( -3.409 -4.592 -8.350) 10.121 9.964 ( 4.050 -4.880 -11.268) 12.930 10.066 ( -5.287 -4.838 -11.770) 13.780 10.187 ( 4.893 2.776 -7.653) 9.499 10.343 ( -8.438 0.044 -2.566) 8.820 10.630 ( 3.947 7.038 -3.937) 8.978 10.704 ( -2.555 7.355 -4.663) 9.076 10.976 ( 1.494 -3.013 -0.452) 3.394 11.006 ( -1.132 -2.144 -0.771) 2.544 11.726 ( 4.191 -0.215 -0.418) 4.218 11.800 ( -2.337 -0.555 -2.561) 3.511 16.495 ( 1.737 1.583 2.483) 3.419 16.528 ( -1.241 2.352 0.344) 2.681 17.058 ( 11.867 -1.152 -10.394) 15.818 17.283 ( -9.894 -6.637 -9.714) 15.372 17.791 ( 2.223 3.884 -5.995) 7.481 17.828 ( -1.213 3.705 -6.391) 7.486 17.886 ( 0.835 0.959 -3.404) 3.634 17.888 ( 0.863 0.626 -4.991) 5.104 ======================= Grid point 87 (24/36) ======================= q-point: ( 0.40 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 9.462 9.462 9.892) 16.641 1.591 ( 1.410 1.410 2.820) 3.454 1.679 ( 4.450 4.450 4.772) 7.898 1.683 ( -0.425 -0.425 12.184) 12.199 1.747 ( -1.172 -1.172 2.780) 3.237 1.814 ( -5.733 -5.733 7.607) 11.117 1.900 ( -1.091 -1.091 7.235) 7.398 1.922 ( -3.590 -3.590 8.157) 9.607 1.985 ( 3.550 3.550 0.874) 5.096 2.052 ( 0.338 0.338 -0.410) 0.629 2.095 ( -0.211 -0.211 0.562) 0.636 2.131 ( -1.193 -1.193 0.193) 1.698 2.518 ( 2.099 2.099 -0.989) 3.128 2.582 ( -3.058 -3.058 -0.667) 4.375 2.704 ( -1.390 -1.390 4.902) 5.281 2.743 ( -4.482 -4.482 3.059) 7.038 3.026 ( 1.322 1.322 1.703) 2.529 3.044 ( 0.589 0.589 0.650) 1.056 3.215 ( -5.843 -5.843 2.304) 8.579 3.259 ( -8.651 -8.651 0.938) 12.270 3.382 ( 1.560 1.560 -1.587) 2.717 3.388 ( 1.120 1.120 -1.502) 2.183 4.636 ( 5.149 5.149 21.298) 22.509 4.684 ( 2.167 2.167 13.884) 14.218 4.866 ( -1.017 -1.017 -3.118) 3.434 4.869 ( -1.112 -1.112 -1.920) 2.482 4.880 ( 5.893 5.893 3.291) 8.961 4.929 ( 1.980 1.980 4.172) 5.025 5.186 ( 3.477 3.477 25.739) 26.205 5.244 ( -0.965 -0.965 23.297) 23.337 5.288 ( 2.544 2.544 7.189) 8.039 5.329 ( 1.014 1.014 2.436) 2.827 5.428 ( 0.162 0.162 1.320) 1.340 5.450 ( -1.625 -1.625 4.040) 4.648 5.543 ( -2.172 -2.172 19.219) 19.463 5.588 ( -5.246 -5.246 18.927) 20.330 5.966 ( 2.573 2.573 -7.923) 8.719 6.018 ( -2.091 -2.091 -8.602) 9.096 6.336 ( 5.041 5.041 1.504) 7.286 6.357 ( 4.129 4.129 -3.413) 6.764 6.551 ( 1.010 1.010 -6.717) 6.868 6.580 ( -1.677 -1.677 -5.742) 6.212 6.769 ( 3.980 3.980 27.587) 28.156 6.937 ( -10.188 -10.188 22.134) 26.410 7.007 ( 5.344 5.344 8.345) 11.259 7.113 ( -4.335 -4.335 8.535) 10.509 7.978 ( 0.760 0.760 23.523) 23.548 8.016 ( -2.892 -2.892 23.730) 24.079 8.900 ( 4.138 4.138 -10.034) 11.616 8.970 ( -0.546 -0.546 -7.974) 8.012 9.238 ( -0.212 -0.212 -15.092) 15.095 9.308 ( -4.376 -4.376 -12.526) 13.972 9.395 ( 1.556 1.556 -11.474) 11.683 9.431 ( -2.108 -2.108 -10.789) 11.193 9.904 ( -0.294 -0.294 -11.484) 11.492 9.955 ( -4.736 -4.736 -11.352) 13.181 10.262 ( 4.046 4.046 -6.883) 8.950 10.330 ( -2.004 -2.004 -5.219) 5.939 10.768 ( 4.945 4.945 -5.073) 8.640 10.806 ( 1.641 1.641 -5.667) 6.123 10.934 ( -0.440 -0.440 -0.547) 0.829 10.956 ( -2.191 -2.191 -0.731) 3.184 11.736 ( 1.307 1.307 0.552) 1.928 11.773 ( -1.907 -1.907 -0.491) 2.741 16.538 ( 2.144 2.144 0.122) 3.034 16.561 ( 0.304 0.304 -1.146) 1.224 17.058 ( 1.865 1.865 -6.402) 6.924 17.143 ( -6.038 -6.038 -6.541) 10.756 17.865 ( 2.660 2.660 -8.830) 9.598 17.887 ( 1.000 1.000 -9.732) 9.834 17.900 ( 0.632 0.632 -3.723) 3.829 17.904 ( 0.521 0.521 -4.090) 4.156 ======================= Grid point 100 (25/36) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.000 0.000 12.101) 12.101 1.201 ( 0.000 0.000 12.101) 12.101 1.763 ( -0.000 0.000 -4.847) 4.847 1.763 ( 0.000 0.000 -4.847) 4.847 1.906 ( -0.000 -0.000 4.148) 4.148 1.956 ( -0.000 0.000 4.647) 4.647 1.977 ( -0.000 0.000 2.622) 2.622 1.977 ( -0.000 0.000 2.622) 2.622 2.012 ( -0.000 0.000 0.824) 0.824 2.099 ( -0.000 0.000 -2.283) 2.283 2.273 ( 0.000 0.000 4.529) 4.529 2.327 ( 0.000 0.000 2.553) 2.553 2.433 ( -0.000 0.000 1.050) 1.050 2.433 ( 0.000 0.000 1.050) 1.050 2.807 ( 0.000 0.000 5.013) 5.013 3.092 ( -0.000 -0.000 1.263) 1.263 3.138 ( -0.000 0.000 0.484) 0.484 3.138 ( 0.000 0.000 0.484) 0.484 3.156 ( 0.000 0.000 -6.526) 6.526 3.236 ( 0.000 0.000 -3.419) 3.419 4.146 ( -0.000 -0.000 3.535) 3.535 4.146 ( 0.000 0.000 3.535) 3.535 4.391 ( 0.000 0.000 -1.972) 1.972 4.391 ( 0.000 0.000 -1.972) 1.972 4.461 ( 0.000 0.000 21.042) 21.042 4.690 ( -0.000 -0.000 11.758) 11.758 5.145 ( -0.000 -0.000 2.450) 2.450 5.145 ( -0.000 -0.000 2.450) 2.450 5.242 ( 0.000 0.000 -1.632) 1.632 5.242 ( -0.000 0.000 -1.632) 1.632 5.254 ( 0.000 0.000 6.265) 6.265 5.468 ( -0.000 -0.000 10.019) 10.019 5.582 ( 0.000 0.000 -9.166) 9.166 5.673 ( -0.000 -0.000 4.499) 4.499 5.877 ( 0.000 0.000 -8.601) 8.601 5.887 ( 0.000 0.000 5.057) 5.057 6.018 ( 0.000 0.000 -6.593) 6.593 6.045 ( -0.000 0.000 9.330) 9.330 6.214 ( 0.000 0.000 2.776) 2.776 6.214 ( -0.000 -0.000 2.776) 2.776 6.439 ( 0.000 0.000 20.400) 20.400 6.789 ( 0.000 0.000 28.972) 28.972 6.789 ( 0.000 0.000 28.972) 28.972 6.915 ( 0.000 0.000 21.779) 21.779 7.965 ( -0.000 -0.000 20.771) 20.771 7.965 ( 0.000 0.000 20.771) 20.771 8.014 ( -0.000 -0.000 18.150) 18.150 8.459 ( 0.000 0.000 -0.305) 0.305 8.722 ( 0.000 0.000 -14.231) 14.231 8.722 ( -0.000 0.000 -14.231) 14.231 8.726 ( 0.000 -0.000 -26.363) 26.363 9.160 ( 0.000 0.000 -10.594) 10.594 9.218 ( 0.000 0.000 -10.933) 10.933 9.218 ( 0.000 0.000 -10.933) 10.933 9.772 ( -0.000 -0.000 1.716) 1.716 10.025 ( 0.000 0.000 -13.091) 13.091 10.025 ( 0.000 0.000 -13.091) 13.091 10.250 ( 0.000 0.000 -0.638) 0.638 10.456 ( -0.000 -0.000 -2.540) 2.540 10.907 ( 0.000 -0.000 -16.214) 16.214 10.995 ( 0.000 0.000 0.911) 0.911 11.015 ( 0.000 0.000 0.318) 0.318 11.611 ( 0.000 0.000 0.179) 0.179 11.611 ( 0.000 0.000 0.179) 0.179 16.462 ( 0.000 0.000 -1.791) 1.791 16.462 ( 0.000 0.000 -1.791) 1.791 16.650 ( 0.000 0.000 10.817) 10.817 17.464 ( -0.000 0.000 -14.940) 14.940 17.648 ( -0.000 -0.000 -2.199) 2.199 17.648 ( 0.000 0.000 -2.199) 2.199 17.793 ( 0.000 0.000 -1.460) 1.460 17.807 ( 0.000 0.000 -1.422) 1.422 ======================= Grid point 101 (26/36) ======================= q-point: ( 0.20 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 4.602 0.000 10.335) 11.313 1.309 ( 9.000 0.000 9.217) 12.882 1.707 ( -4.682 0.000 -1.778) 5.008 1.753 ( -1.466 0.000 -2.495) 2.894 1.916 ( 1.119 0.000 1.753) 2.080 1.946 ( -0.711 0.000 1.311) 1.492 1.960 ( 0.680 0.000 5.304) 5.348 2.015 ( 2.605 0.000 1.647) 3.081 2.039 ( 0.090 0.000 1.525) 1.528 2.097 ( -0.382 0.000 -1.601) 1.646 2.160 ( -5.438 0.000 2.865) 6.147 2.185 ( -7.610 0.000 1.932) 7.852 2.567 ( 8.199 0.000 1.627) 8.359 2.571 ( 7.517 0.000 1.706) 7.708 2.796 ( -0.991 0.000 4.449) 4.558 3.053 ( -5.809 0.000 -2.591) 6.361 3.060 ( -3.062 0.000 1.100) 3.254 3.121 ( -1.461 0.000 0.797) 1.664 3.200 ( 2.462 0.000 -1.442) 2.854 3.239 ( -0.251 0.000 -3.146) 3.156 4.006 ( -8.966 0.000 5.149) 10.340 4.078 ( -10.146 0.000 4.411) 11.063 4.264 ( -0.213 0.000 1.291) 1.309 4.381 ( -0.176 0.000 1.367) 1.379 4.612 ( 9.528 0.000 12.814) 15.968 4.883 ( 8.657 0.000 3.652) 9.395 5.094 ( -4.126 0.000 -0.176) 4.130 5.111 ( -3.237 0.000 0.164) 3.241 5.180 ( 0.331 0.000 3.530) 3.546 5.259 ( 2.969 0.000 3.821) 4.839 5.412 ( 8.455 0.000 10.603) 13.561 5.445 ( -2.055 0.000 9.303) 9.527 5.641 ( 5.074 0.000 -8.776) 10.137 5.652 ( -2.087 0.000 4.988) 5.407 5.856 ( -2.973 0.000 -0.559) 3.025 5.901 ( 1.092 0.000 2.216) 2.471 5.984 ( -3.002 0.000 -6.767) 7.403 5.987 ( -3.214 0.000 9.048) 9.602 6.206 ( -0.551 0.000 2.419) 2.481 6.220 ( 0.346 0.000 2.127) 2.155 6.470 ( 2.935 0.000 18.244) 18.478 6.778 ( -3.075 0.000 16.856) 17.134 6.881 ( 8.710 0.000 28.910) 30.194 7.025 ( 11.340 0.000 26.528) 28.850 7.756 ( -12.812 0.000 21.590) 25.105 7.893 ( -7.278 0.000 20.231) 21.500 8.171 ( 7.781 0.000 14.765) 16.690 8.421 ( -2.676 0.000 -5.154) 5.808 8.618 ( -3.286 0.000 -18.112) 18.408 8.683 ( -3.487 0.000 -7.277) 8.070 8.864 ( 5.423 0.000 -18.780) 19.547 9.106 ( -2.286 0.000 -12.808) 13.010 9.228 ( 2.495 0.000 -9.382) 9.708 9.340 ( 6.748 0.000 -7.901) 10.391 9.774 ( 1.404 0.000 -1.793) 2.278 9.964 ( -4.910 0.000 -13.188) 14.072 9.978 ( -3.512 0.000 -11.016) 11.562 10.321 ( 5.451 0.000 -0.800) 5.509 10.484 ( 1.900 0.000 -3.789) 4.238 10.702 ( -16.543 0.000 -11.840) 20.343 10.996 ( 0.359 0.000 0.021) 0.360 11.013 ( -0.138 0.000 -0.175) 0.223 11.643 ( 2.853 0.000 0.056) 2.853 11.687 ( 4.716 0.000 -2.267) 5.233 16.480 ( 1.695 0.000 -0.684) 1.827 16.574 ( 8.668 0.000 -2.980) 9.166 16.639 ( 0.288 0.000 7.685) 7.691 17.343 ( -9.213 0.000 -12.704) 15.693 17.661 ( 1.162 0.000 -1.798) 2.141 17.717 ( 4.141 0.000 -3.920) 5.702 17.779 ( -1.264 0.000 -1.616) 2.052 17.811 ( 0.258 0.000 -1.858) 1.876 ======================= Grid point 102 (27/36) ======================= q-point: ( 0.40 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 6.694 0.000 5.783) 8.846 1.466 ( 1.823 0.000 2.721) 3.275 1.622 ( -0.444 0.000 4.608) 4.629 1.693 ( -4.047 0.000 2.453) 4.732 1.939 ( 0.777 0.000 1.055) 1.310 1.957 ( 0.388 0.000 0.294) 0.487 1.987 ( 1.384 0.000 2.208) 2.606 1.992 ( -1.920 0.000 2.313) 3.006 2.047 ( -0.239 0.000 2.477) 2.488 2.074 ( -1.810 0.000 0.678) 1.933 2.097 ( 0.479 0.000 0.743) 0.884 2.120 ( -0.542 0.000 0.260) 0.601 2.698 ( 4.552 0.000 2.034) 4.986 2.721 ( 6.254 0.000 1.127) 6.355 2.771 ( -0.945 0.000 3.123) 3.263 2.887 ( -8.188 0.000 -0.307) 8.194 3.041 ( 0.236 0.000 2.172) 2.185 3.075 ( -2.685 0.000 2.015) 3.357 3.227 ( 0.257 0.000 -2.283) 2.297 3.229 ( -0.290 0.000 -2.958) 2.973 3.874 ( -2.998 0.000 4.797) 5.657 3.894 ( -5.191 0.000 4.945) 7.169 4.316 ( 3.080 0.000 2.216) 3.794 4.366 ( -1.559 0.000 2.781) 3.189 4.796 ( 8.172 0.000 4.028) 9.110 4.932 ( -3.467 0.000 -1.039) 3.619 5.030 ( -1.719 0.000 -2.183) 2.779 5.033 ( -2.576 0.000 -1.964) 3.239 5.228 ( 3.944 0.000 10.253) 10.985 5.309 ( -2.200 0.000 12.725) 12.913 5.454 ( 5.321 0.000 5.749) 7.834 5.557 ( 0.233 0.000 9.366) 9.369 5.607 ( 2.602 0.000 12.660) 12.924 5.724 ( -3.242 0.000 8.373) 8.978 5.788 ( 3.070 0.000 -1.310) 3.338 5.895 ( -4.573 0.000 -5.081) 6.835 5.931 ( 0.829 0.000 -1.549) 1.757 5.954 ( -0.954 0.000 1.968) 2.187 6.204 ( 0.486 0.000 1.541) 1.616 6.219 ( -0.580 0.000 1.508) 1.616 6.556 ( 5.250 0.000 14.647) 15.559 6.676 ( -5.926 0.000 13.549) 14.789 7.129 ( 14.520 0.000 26.545) 30.257 7.317 ( 13.751 0.000 21.133) 25.212 7.467 ( -13.030 0.000 23.474) 26.848 7.663 ( -14.359 0.000 18.889) 23.728 8.309 ( 5.145 0.000 4.681) 6.956 8.376 ( -1.904 0.000 -6.233) 6.518 8.578 ( -0.627 0.000 -9.240) 9.261 8.605 ( -3.195 0.000 -2.162) 3.858 8.946 ( 3.820 0.000 -16.572) 17.007 9.039 ( -4.488 0.000 -13.218) 13.960 9.342 ( 6.943 0.000 -6.127) 9.259 9.424 ( 0.414 0.000 -5.777) 5.792 9.807 ( -0.061 0.000 -8.615) 8.615 9.854 ( -4.839 0.000 -13.069) 13.936 10.009 ( 10.001 0.000 -8.548) 13.156 10.310 ( -15.983 0.000 -5.151) 16.793 10.452 ( 2.624 0.000 -5.353) 5.961 10.501 ( -0.754 0.000 -4.151) 4.219 11.005 ( 0.369 0.000 -0.756) 0.841 11.010 ( -0.145 0.000 -0.828) 0.841 11.709 ( 2.936 0.000 -0.896) 3.070 11.742 ( 0.278 0.000 -2.411) 2.427 16.526 ( 2.610 0.000 2.232) 3.434 16.581 ( -2.483 0.000 5.872) 6.375 16.852 ( 13.605 0.000 -9.204) 16.426 17.121 ( -12.061 0.000 -11.702) 16.805 17.694 ( 2.012 0.000 -1.235) 2.361 17.738 ( -2.041 0.000 -1.011) 2.278 17.787 ( 2.068 0.000 -4.099) 4.591 17.812 ( -0.375 0.000 -2.890) 2.915 ======================= Grid point 106 (28/36) ======================= q-point: ( 0.20 0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 5.551 5.551 10.503) 13.113 1.387 ( 7.470 7.470 6.024) 12.161 1.688 ( -0.959 -0.959 -0.029) 1.356 1.809 ( 1.830 1.830 -3.455) 4.317 1.857 ( -1.908 -1.908 2.104) 3.422 1.918 ( -2.029 -2.029 4.232) 5.112 1.967 ( 0.573 0.573 4.797) 4.865 2.017 ( -0.107 -0.107 0.228) 0.274 2.067 ( 1.450 1.450 0.462) 2.102 2.070 ( -2.820 -2.820 1.498) 4.260 2.120 ( 1.342 1.342 -0.079) 1.899 2.239 ( -3.047 -3.047 4.444) 6.189 2.447 ( 0.742 0.742 0.223) 1.073 2.721 ( 5.469 5.469 1.643) 7.907 2.767 ( -2.589 -2.589 3.716) 5.217 2.987 ( -5.787 -5.787 -2.186) 8.471 3.048 ( -0.706 -0.706 1.042) 1.443 3.083 ( -1.919 -1.919 1.096) 2.928 3.250 ( 2.810 2.810 -1.797) 4.362 3.275 ( 2.211 2.211 -1.950) 3.685 3.743 ( -13.314 -13.314 4.639) 19.392 3.889 ( -16.078 -16.078 5.148) 23.313 4.384 ( 9.648 9.648 1.863) 13.771 4.557 ( 7.150 7.150 -1.883) 10.286 4.662 ( 4.530 4.530 9.575) 11.521 4.883 ( -0.877 -0.877 0.533) 1.350 5.019 ( -1.790 -1.790 4.275) 4.969 5.218 ( 2.963 2.963 1.701) 4.522 5.229 ( -0.795 -0.795 2.461) 2.706 5.249 ( 5.327 5.327 6.305) 9.824 5.436 ( -0.879 -0.879 7.880) 7.977 5.460 ( 5.105 5.105 13.082) 14.942 5.632 ( -1.920 -1.920 5.529) 6.159 5.674 ( 3.245 3.245 -7.359) 8.673 5.858 ( -0.788 -0.788 -0.308) 1.157 5.907 ( 0.413 0.413 0.680) 0.896 5.907 ( -4.419 -4.419 9.204) 11.125 5.975 ( -2.095 -2.095 -1.347) 3.255 6.190 ( -0.650 -0.650 0.763) 1.194 6.235 ( 0.608 0.608 0.305) 0.912 6.504 ( 3.006 3.006 17.559) 18.066 6.741 ( -2.497 -2.497 16.017) 16.402 7.002 ( 8.459 8.459 24.704) 27.448 7.075 ( 6.471 6.471 27.846) 29.312 7.691 ( -7.436 -7.436 21.069) 23.547 7.778 ( -8.349 -8.349 20.926) 24.027 8.230 ( 3.842 3.842 10.237) 11.590 8.402 ( -1.868 -1.868 -4.451) 5.175 8.556 ( -1.201 -1.201 -13.923) 14.026 8.776 ( 1.835 1.835 -4.402) 5.110 8.864 ( 1.829 1.829 -19.040) 19.215 9.094 ( -0.676 -0.676 -13.577) 13.610 9.192 ( -0.793 -0.793 -9.054) 9.123 9.395 ( 2.036 2.036 -7.006) 7.574 9.740 ( -1.480 -1.480 -4.713) 5.157 9.938 ( -3.762 -3.762 -10.071) 11.390 9.941 ( -0.830 -0.830 -12.233) 12.289 10.385 ( 3.982 3.982 -0.254) 5.637 10.491 ( -1.294 -1.294 -6.853) 7.093 10.628 ( -4.621 -4.621 -9.886) 11.851 10.969 ( -1.207 -1.207 0.316) 1.736 11.009 ( -0.653 -0.653 -0.553) 1.077 11.662 ( 2.143 2.143 0.295) 3.046 11.732 ( 2.660 2.660 -2.585) 4.564 16.483 ( 0.994 0.994 -1.222) 1.863 16.619 ( -1.436 -1.436 7.557) 7.825 16.680 ( 8.293 8.293 -4.791) 12.669 17.264 ( -6.783 -6.783 -11.036) 14.622 17.672 ( 1.055 1.055 -3.080) 3.422 17.756 ( 2.888 2.888 -3.355) 5.285 17.763 ( -1.140 -1.140 -2.403) 2.894 17.822 ( 0.698 0.698 -1.756) 2.015 ======================= Grid point 107 (29/36) ======================= q-point: ( 0.40 0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 6.150 6.641 6.746) 11.288 1.526 ( 1.841 5.355 2.223) 6.083 1.670 ( 1.066 4.449 4.792) 6.625 1.743 ( -4.184 4.019 2.061) 6.157 1.913 ( 3.052 -2.158 4.704) 6.008 1.930 ( 3.722 -1.827 -0.515) 4.178 1.977 ( -2.130 -0.964 0.408) 2.373 2.000 ( 0.453 -0.339 2.942) 2.996 2.038 ( -1.792 1.809 1.861) 3.154 2.060 ( -2.220 0.145 1.402) 2.629 2.138 ( 0.485 1.669 0.789) 1.909 2.151 ( -1.413 0.544 1.697) 2.274 2.550 ( 6.580 -6.660 0.957) 9.411 2.684 ( -5.686 -5.737 1.808) 8.277 2.799 ( 2.626 0.697 1.681) 3.195 2.867 ( -4.696 -2.785 0.503) 5.483 3.038 ( -0.030 0.186 1.036) 1.053 3.052 ( -1.211 -1.047 1.303) 2.064 3.283 ( 0.439 4.086 -1.770) 4.475 3.292 ( -0.508 4.280 -1.586) 4.592 3.571 ( -2.579 -18.374 4.122) 19.007 3.625 ( -7.904 -18.882 4.705) 21.003 4.542 ( 5.642 14.544 1.803) 15.704 4.615 ( -1.021 14.508 1.243) 14.597 4.772 ( 4.893 -1.273 -0.826) 5.123 4.845 ( -2.517 -4.578 -3.545) 6.314 5.034 ( 3.197 0.489 7.829) 8.470 5.136 ( -5.677 3.021 4.564) 7.885 5.283 ( 3.110 4.855 5.036) 7.655 5.338 ( -0.875 3.798 8.852) 9.671 5.458 ( 4.929 0.141 5.795) 7.609 5.560 ( -2.998 -0.178 7.276) 7.872 5.609 ( 5.992 0.877 14.595) 15.802 5.733 ( -2.773 1.025 6.664) 7.291 5.793 ( 1.493 0.318 0.199) 1.540 5.868 ( -2.414 -2.461 -3.131) 4.657 5.916 ( 0.191 -1.561 2.084) 2.611 5.926 ( -1.496 -2.128 3.079) 4.031 6.197 ( 1.400 -0.146 -2.594) 2.952 6.230 ( -1.201 0.711 -2.462) 2.830 6.582 ( 4.308 2.374 16.140) 16.873 6.672 ( -4.098 -0.165 15.183) 15.727 7.186 ( 10.885 5.073 25.230) 27.943 7.306 ( 12.696 -0.837 22.223) 25.607 7.459 ( -12.485 -0.933 22.904) 26.103 7.584 ( -11.306 -6.981 20.302) 24.264 8.296 ( 2.770 -1.012 0.769) 3.048 8.354 ( -2.682 -1.962 -3.888) 5.115 8.592 ( 4.245 3.484 -5.974) 8.114 8.705 ( -5.860 6.836 -4.436) 10.037 8.954 ( 5.129 -0.176 -14.967) 15.822 9.055 ( -3.799 1.190 -13.053) 13.647 9.252 ( 5.798 -6.074 -6.878) 10.854 9.367 ( -4.187 -5.977 -6.476) 9.757 9.746 ( 2.051 -3.980 -9.273) 10.297 9.831 ( -5.620 -3.433 -10.514) 12.406 10.021 ( 9.033 2.201 -9.297) 13.148 10.262 ( -12.533 -2.845 -6.442) 14.376 10.534 ( 4.433 6.449 -4.959) 9.265 10.593 ( -1.166 5.937 -5.789) 8.373 10.966 ( 0.749 -2.805 -0.492) 2.945 10.989 ( -1.217 -2.136 -0.910) 2.621 11.719 ( 2.803 1.006 -0.255) 2.989 11.757 ( -0.474 0.966 -1.711) 2.021 16.521 ( 2.432 -0.108 0.552) 2.496 16.575 ( -2.530 -0.676 3.973) 4.758 16.884 ( 10.492 2.703 -7.030) 12.915 17.092 ( -9.445 -2.636 -9.095) 13.374 17.701 ( 1.648 0.724 -3.341) 3.795 17.735 ( -1.540 -0.132 -3.152) 3.510 17.809 ( 1.840 1.710 -2.974) 3.893 17.829 ( -0.201 1.256 -2.270) 2.602 ======================= Grid point 112 (30/36) ======================= q-point: ( 0.40 0.40 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 6.375 6.375 5.927) 10.790 1.638 ( 3.458 3.458 1.867) 5.234 1.759 ( 2.379 2.379 3.290) 4.706 1.800 ( -1.169 -1.169 2.630) 3.106 1.884 ( 3.168 3.168 7.115) 8.408 1.930 ( 1.212 1.212 4.048) 4.396 1.978 ( 2.065 2.065 -0.764) 3.018 2.012 ( 0.196 0.196 3.461) 3.472 2.047 ( -1.821 -1.821 2.651) 3.695 2.072 ( -3.189 -3.189 4.606) 6.447 2.107 ( 0.539 0.539 0.625) 0.986 2.144 ( -1.092 -1.092 0.935) 1.805 2.495 ( 1.269 1.269 -1.088) 2.098 2.570 ( -5.083 -5.083 -0.557) 7.209 2.780 ( -0.989 -0.989 2.904) 3.223 2.798 ( -2.711 -2.711 2.436) 4.542 3.044 ( 0.056 0.056 0.133) 0.155 3.045 ( 0.163 0.163 -0.397) 0.459 3.272 ( -7.383 -7.383 3.125) 10.899 3.301 ( -9.687 -9.687 3.115) 14.049 3.355 ( 1.842 1.842 -1.044) 2.806 3.362 ( 1.277 1.277 -1.060) 2.094 4.752 ( 0.502 0.502 -3.545) 3.615 4.775 ( -1.784 -1.784 -4.609) 5.255 4.791 ( 8.429 8.429 0.639) 11.937 4.850 ( 4.931 4.931 -2.744) 7.493 5.033 ( 0.889 0.889 14.409) 14.463 5.110 ( -4.230 -4.230 10.506) 12.089 5.387 ( 4.209 4.209 2.869) 6.608 5.445 ( 0.915 0.915 2.043) 2.419 5.447 ( 2.591 2.591 8.778) 9.512 5.528 ( -2.845 -2.845 6.971) 8.048 5.670 ( 4.681 4.681 13.143) 14.716 5.764 ( -2.203 -2.203 8.748) 9.287 5.778 ( 1.367 1.367 1.293) 2.326 5.824 ( -1.227 -1.227 1.117) 2.063 5.877 ( -1.606 -1.606 7.672) 8.001 5.880 ( -1.910 -1.910 1.171) 2.943 6.210 ( 1.297 1.297 -9.074) 9.257 6.234 ( -0.594 -0.594 -8.685) 8.726 6.641 ( 2.687 2.687 18.145) 18.539 6.672 ( -0.287 -0.287 17.841) 17.846 7.309 ( 3.679 3.679 25.253) 25.783 7.311 ( 4.672 4.672 21.553) 22.543 7.414 ( -4.773 -4.773 21.131) 22.183 7.420 ( -6.490 -6.490 23.775) 25.485 8.283 ( 0.211 0.211 -1.088) 1.129 8.309 ( -2.035 -2.035 -1.548) 3.268 8.708 ( 7.203 7.203 -5.997) 11.821 8.848 ( 1.164 1.164 1.128) 1.995 8.892 ( -0.012 -0.012 -19.309) 19.309 9.033 ( -5.249 -5.249 -11.661) 13.823 9.196 ( 1.037 1.037 -7.436) 7.579 9.244 ( -3.819 -3.819 -7.292) 9.074 9.687 ( -0.727 -0.727 -9.992) 10.045 9.734 ( -4.682 -4.682 -10.242) 12.196 10.103 ( 4.972 4.972 -9.117) 11.513 10.198 ( -3.806 -3.806 -8.166) 9.780 10.653 ( 4.019 4.019 -5.856) 8.161 10.679 ( 1.648 1.648 -6.433) 6.842 10.924 ( -0.685 -0.685 -0.429) 1.060 10.940 ( -2.008 -2.008 -0.750) 2.937 11.745 ( 1.346 1.346 0.389) 1.943 11.765 ( -0.339 -0.339 -0.306) 0.569 16.530 ( 0.946 0.946 -0.891) 1.607 16.554 ( -1.195 -1.195 0.493) 1.760 16.949 ( 3.435 3.435 -4.418) 6.566 17.023 ( -3.707 -3.707 -5.256) 7.424 17.721 ( 0.975 0.975 -5.493) 5.664 17.733 ( -0.203 -0.203 -5.540) 5.547 17.841 ( 1.091 1.091 -2.204) 2.690 17.848 ( 0.378 0.378 -2.026) 2.095 ======================= Grid point 125 (31/36) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -0.000 0.000 6.750) 6.750 1.396 ( 0.000 0.000 6.750) 6.750 1.664 ( -0.000 -0.000 -4.275) 4.275 1.664 ( -0.000 -0.000 -4.275) 4.275 1.967 ( -0.000 0.000 2.683) 2.683 2.010 ( 0.000 0.000 -1.328) 1.328 2.015 ( -0.000 0.000 1.039) 1.039 2.015 ( 0.000 0.000 1.039) 1.039 2.029 ( -0.000 0.000 2.397) 2.397 2.061 ( 0.000 0.000 -1.388) 1.388 2.339 ( -0.000 0.000 2.133) 2.133 2.357 ( -0.000 0.000 0.341) 0.341 2.447 ( -0.000 0.000 0.355) 0.355 2.447 ( 0.000 0.000 0.355) 0.355 2.914 ( 0.000 0.000 5.708) 5.708 3.031 ( 0.000 0.000 -6.070) 6.070 3.124 ( 0.000 0.000 1.984) 1.984 3.143 ( 0.000 0.000 0.081) 0.081 3.143 ( 0.000 0.000 0.081) 0.081 3.172 ( 0.000 0.000 -2.907) 2.907 4.228 ( 0.000 -0.000 4.306) 4.306 4.228 ( 0.000 0.000 4.306) 4.306 4.328 ( 0.000 0.000 -3.905) 3.905 4.328 ( 0.000 0.000 -3.905) 3.905 4.829 ( -0.000 -0.000 14.893) 14.893 4.906 ( 0.000 0.000 7.632) 7.632 5.186 ( 0.000 0.000 1.363) 1.363 5.186 ( 0.000 0.000 1.363) 1.363 5.215 ( 0.000 0.000 -0.879) 0.879 5.215 ( 0.000 0.000 -0.879) 0.879 5.272 ( 0.000 0.000 -1.873) 1.873 5.355 ( 0.000 0.000 -11.574) 11.574 5.641 ( 0.000 -0.000 7.410) 7.410 5.736 ( 0.000 -0.000 -0.511) 0.511 5.778 ( 0.000 0.000 -1.495) 1.495 5.815 ( -0.000 0.000 -5.083) 5.083 5.939 ( 0.000 0.000 0.690) 0.690 6.031 ( 0.000 -0.000 -5.796) 5.796 6.236 ( 0.000 0.000 0.158) 0.158 6.236 ( -0.000 0.000 0.158) 0.158 7.132 ( -0.000 0.000 40.353) 40.353 7.258 ( 0.000 0.000 15.193) 15.193 7.258 ( 0.000 0.000 15.193) 15.193 7.530 ( 0.000 0.000 34.748) 34.748 7.885 ( -0.000 -0.000 -32.401) 32.401 8.161 ( 0.000 0.000 -26.512) 26.512 8.308 ( 0.000 0.000 8.971) 8.971 8.308 ( 0.000 0.000 8.971) 8.971 8.491 ( 0.000 0.000 -5.613) 5.613 8.491 ( 0.000 0.000 -5.613) 5.613 8.594 ( -0.000 -0.000 14.355) 14.355 8.907 ( -0.000 -0.000 -14.885) 14.885 9.041 ( 0.000 0.000 -5.798) 5.798 9.041 ( 0.000 0.000 -5.798) 5.798 9.794 ( 0.000 0.000 -7.855) 7.855 9.794 ( -0.000 0.000 -7.855) 7.855 9.985 ( 0.000 0.000 15.708) 15.708 10.211 ( 0.000 0.000 -4.913) 4.913 10.434 ( 0.000 0.000 1.256) 1.256 10.583 ( 0.000 0.000 -14.478) 14.478 11.010 ( -0.000 0.000 0.578) 0.578 11.017 ( 0.000 0.000 -0.123) 0.123 11.613 ( 0.000 0.000 0.070) 0.070 11.613 ( 0.000 0.000 0.070) 0.070 16.436 ( 0.000 0.000 -0.710) 0.710 16.436 ( -0.000 -0.000 -0.710) 0.710 16.889 ( 0.000 0.000 13.202) 13.202 17.168 ( -0.000 0.000 -14.708) 14.708 17.620 ( -0.000 -0.000 -0.693) 0.693 17.620 ( 0.000 0.000 -0.693) 0.693 17.777 ( -0.000 0.000 -0.164) 0.164 17.784 ( 0.000 0.000 -0.832) 0.832 ======================= Grid point 126 (32/36) ======================= q-point: ( 0.20 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 1.999 0.000 6.118) 6.436 1.449 ( 3.958 0.000 3.850) 5.522 1.665 ( 0.419 0.000 -1.503) 1.561 1.690 ( 2.046 0.000 -3.290) 3.875 1.943 ( -1.016 0.000 1.257) 1.616 1.960 ( -1.766 0.000 -0.157) 1.773 2.036 ( 0.414 0.000 2.268) 2.306 2.048 ( 1.881 0.000 1.375) 2.330 2.057 ( 0.422 0.000 0.040) 0.424 2.070 ( 1.087 0.000 -1.107) 1.552 2.202 ( -7.020 0.000 1.266) 7.133 2.209 ( -7.576 0.000 0.480) 7.591 2.589 ( 7.896 0.000 0.642) 7.922 2.592 ( 7.673 0.000 0.402) 7.683 2.887 ( -2.401 0.000 4.684) 5.263 2.978 ( -4.568 0.000 -4.321) 6.289 3.097 ( -1.015 0.000 2.011) 2.253 3.127 ( -0.703 0.000 -0.486) 0.854 3.178 ( 1.303 0.000 -0.689) 1.474 3.185 ( 0.043 0.000 -1.798) 1.799 4.099 ( -9.188 0.000 3.917) 9.988 4.138 ( -10.299 0.000 0.687) 10.322 4.293 ( 2.360 0.000 2.211) 3.234 4.353 ( 2.147 0.000 -3.104) 3.774 4.850 ( 0.503 0.000 9.756) 9.769 4.937 ( 0.103 0.000 0.680) 0.687 5.078 ( -5.516 0.000 -0.310) 5.525 5.099 ( -5.888 0.000 -1.549) 6.089 5.270 ( 6.049 0.000 5.198) 7.975 5.336 ( 10.185 0.000 2.560) 10.502 5.461 ( 7.730 0.000 -6.325) 9.988 5.476 ( 12.475 0.000 -2.087) 12.649 5.616 ( -2.369 0.000 7.364) 7.736 5.718 ( -1.659 0.000 -0.977) 1.925 5.803 ( 2.169 0.000 -1.639) 2.719 5.826 ( 0.984 0.000 -4.331) 4.442 5.906 ( -3.025 0.000 0.986) 3.182 5.998 ( -2.902 0.000 -5.248) 5.996 6.227 ( -0.767 0.000 0.296) 0.822 6.232 ( -0.427 0.000 -0.172) 0.461 7.079 ( -2.160 0.000 33.138) 33.209 7.249 ( -1.737 0.000 20.103) 20.178 7.394 ( 10.086 0.000 21.412) 23.668 7.522 ( 0.579 0.000 23.123) 23.130 7.905 ( 1.952 0.000 -27.940) 28.008 8.029 ( -10.186 0.000 -23.054) 25.204 8.183 ( -10.171 0.000 13.944) 17.260 8.259 ( -4.573 0.000 7.113) 8.456 8.535 ( 5.984 0.000 -4.648) 7.577 8.556 ( 3.325 0.000 -6.243) 7.073 8.645 ( 0.355 0.000 4.817) 4.830 8.828 ( -2.887 0.000 -13.912) 14.208 9.119 ( 7.960 0.000 -0.437) 7.972 9.194 ( 9.379 0.000 -6.312) 11.305 9.734 ( -2.501 0.000 -6.716) 7.167 9.734 ( -4.532 0.000 -7.704) 8.938 9.978 ( -3.258 0.000 14.671) 15.029 10.263 ( 2.571 0.000 -8.594) 8.970 10.425 ( -0.101 0.000 -1.749) 1.752 10.460 ( -9.687 0.000 -8.323) 12.771 11.001 ( -0.520 0.000 0.337) 0.620 11.008 ( -0.660 0.000 -0.321) 0.734 11.647 ( 2.706 0.000 0.307) 2.724 11.658 ( 3.247 0.000 -0.889) 3.367 16.479 ( 3.957 0.000 0.659) 4.011 16.509 ( 6.694 0.000 -2.493) 7.143 16.842 ( -4.239 0.000 11.553) 12.306 17.087 ( -7.062 0.000 -12.890) 14.697 17.643 ( 1.953 0.000 -0.024) 1.953 17.660 ( 3.124 0.000 -1.829) 3.621 17.766 ( -1.055 0.000 0.128) 1.062 17.780 ( -0.457 0.000 -1.209) 1.292 ======================= Grid point 127 (33/36) ======================= q-point: ( 0.40 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 2.121 0.000 3.153) 3.800 1.495 ( -0.167 0.000 0.110) 0.200 1.698 ( 2.339 0.000 2.720) 3.587 1.722 ( 0.444 0.000 0.291) 0.530 1.939 ( 0.414 0.000 -0.198) 0.459 1.946 ( -0.031 0.000 -0.825) 0.826 2.024 ( -1.394 0.000 1.187) 1.831 2.027 ( -2.130 0.000 0.928) 2.323 2.081 ( 1.155 0.000 0.842) 1.429 2.085 ( 0.388 0.000 0.324) 0.506 2.115 ( -1.161 0.000 0.832) 1.429 2.124 ( -1.169 0.000 -0.030) 1.169 2.724 ( 5.013 0.000 0.722) 5.064 2.731 ( 5.639 0.000 0.020) 5.639 2.827 ( -3.058 0.000 2.443) 3.914 2.867 ( -5.612 0.000 -1.599) 5.835 3.091 ( 0.484 0.000 2.678) 2.722 3.113 ( -1.061 0.000 1.445) 1.793 3.171 ( -0.534 0.000 -2.386) 2.445 3.179 ( -0.832 0.000 -2.315) 2.460 3.956 ( -3.474 0.000 2.843) 4.490 3.968 ( -4.660 0.000 1.842) 5.011 4.360 ( 3.096 0.000 2.136) 3.761 4.390 ( 0.581 0.000 -0.422) 0.718 4.853 ( 0.863 0.000 2.610) 2.749 4.901 ( -2.978 0.000 -2.034) 3.606 4.998 ( -2.071 0.000 -0.846) 2.237 5.001 ( -2.653 0.000 -1.071) 2.861 5.410 ( 6.712 0.000 8.253) 10.638 5.527 ( 7.241 0.000 0.684) 7.273 5.530 ( -4.514 0.000 8.279) 9.430 5.634 ( -2.307 0.000 0.249) 2.320 5.646 ( 7.802 0.000 -1.878) 8.025 5.730 ( 4.626 0.000 -5.860) 7.466 5.815 ( -2.568 0.000 4.197) 4.920 5.841 ( 0.246 0.000 0.266) 0.362 5.870 ( 1.731 0.000 -3.261) 3.692 5.928 ( -3.485 0.000 -4.907) 6.019 6.211 ( -0.447 0.000 0.051) 0.450 6.217 ( -0.823 0.000 -0.576) 1.005 7.080 ( 2.461 0.000 30.960) 31.057 7.168 ( -5.238 0.000 28.878) 29.350 7.604 ( 7.321 0.000 0.184) 7.323 7.633 ( 12.611 0.000 21.162) 24.635 7.802 ( -10.950 0.000 -15.562) 19.028 7.886 ( -9.407 0.000 8.906) 12.954 8.032 ( 1.705 0.000 -8.083) 8.261 8.140 ( -6.368 0.000 -2.935) 7.012 8.579 ( 0.057 0.000 -3.971) 3.971 8.601 ( -2.009 0.000 -5.044) 5.429 8.695 ( 7.145 0.000 -1.379) 7.277 8.798 ( -2.109 0.000 -10.364) 10.577 9.302 ( 6.456 0.000 0.299) 6.463 9.326 ( 2.802 0.000 -3.520) 4.499 9.678 ( 1.439 0.000 -1.464) 2.053 9.796 ( 2.836 0.000 -6.052) 6.683 9.842 ( -1.979 0.000 5.893) 6.217 10.105 ( -15.006 0.000 -14.053) 20.559 10.406 ( 2.326 0.000 0.013) 2.326 10.432 ( 0.010 0.000 -2.512) 2.512 10.995 ( -0.077 0.000 -0.213) 0.226 10.997 ( -0.307 0.000 -0.425) 0.524 11.699 ( 1.832 0.000 -0.067) 1.833 11.708 ( 1.121 0.000 -1.019) 1.515 16.587 ( 6.083 0.000 3.928) 7.241 16.673 ( 5.324 0.000 -2.454) 5.862 16.745 ( -1.674 0.000 4.132) 4.459 16.907 ( -9.707 0.000 -9.831) 13.816 17.689 ( 2.277 0.000 0.654) 2.369 17.719 ( 1.533 0.000 -2.213) 2.692 17.738 ( -0.855 0.000 0.380) 0.935 17.763 ( -1.214 0.000 -1.924) 2.275 ======================= Grid point 131 (34/36) ======================= q-point: ( 0.20 0.20 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 3.872 3.872 2.767) 6.135 1.490 ( 4.125 4.125 5.426) 7.967 1.681 ( 2.028 2.028 -0.469) 2.906 1.738 ( 3.401 3.401 -3.052) 5.696 1.892 ( -1.866 -1.866 1.174) 2.888 1.979 ( -0.857 -0.857 1.700) 2.088 1.989 ( -1.823 -1.823 -0.663) 2.662 2.049 ( 1.361 1.361 1.841) 2.663 2.074 ( 0.731 0.731 -0.070) 1.036 2.089 ( -3.731 -3.731 0.463) 5.297 2.122 ( 2.226 2.226 0.183) 3.153 2.300 ( -2.338 -2.338 1.576) 3.663 2.449 ( 0.268 0.268 0.012) 0.380 2.741 ( 5.407 5.407 0.485) 7.661 2.836 ( -4.747 -4.747 2.700) 7.236 2.940 ( -3.100 -3.100 -2.115) 4.868 3.064 ( -1.375 -1.375 0.492) 2.006 3.095 ( -1.772 -1.772 0.216) 2.515 3.220 ( 2.954 2.954 -0.909) 4.275 3.247 ( 2.839 2.839 -0.755) 4.085 3.822 ( -14.021 -14.021 2.592) 19.998 3.959 ( -14.723 -14.723 1.643) 20.886 4.436 ( 8.679 8.679 3.139) 12.669 4.503 ( 7.464 7.464 -3.251) 11.044 4.751 ( -2.463 -2.463 1.280) 3.711 4.884 ( -5.887 -5.887 -0.359) 8.334 5.188 ( 4.357 4.357 11.357) 12.920 5.236 ( 1.245 1.245 0.300) 1.787 5.260 ( 3.128 3.128 0.833) 4.501 5.353 ( 8.213 8.213 1.029) 11.660 5.495 ( 3.836 3.836 -5.447) 7.688 5.567 ( 6.697 6.697 -1.979) 9.676 5.593 ( -2.161 -2.161 7.393) 8.000 5.703 ( -1.434 -1.434 -1.238) 2.376 5.819 ( 1.643 1.643 -1.901) 3.003 5.846 ( 1.562 1.562 -2.861) 3.614 5.864 ( -3.696 -3.696 0.619) 5.264 5.982 ( -1.604 -1.604 -4.460) 5.003 6.199 ( -1.637 -1.637 0.108) 2.318 6.232 ( -0.880 -0.880 -0.151) 1.254 7.080 ( 0.804 0.804 31.484) 31.504 7.249 ( -1.329 -1.329 27.201) 27.266 7.460 ( 6.877 6.877 17.582) 20.093 7.538 ( 2.089 2.089 16.282) 16.548 7.913 ( 0.926 0.926 -25.383) 25.417 7.978 ( -5.638 -5.638 -16.287) 18.134 8.112 ( -6.688 -6.688 14.264) 17.115 8.203 ( -4.941 -4.941 4.105) 8.104 8.435 ( -0.789 -0.789 -6.611) 6.704 8.614 ( -2.526 -2.526 -10.235) 10.841 8.719 ( 7.799 7.799 -3.677) 11.626 8.933 ( 4.992 4.992 1.341) 7.185 9.039 ( 0.002 0.002 -5.090) 5.090 9.285 ( 3.113 3.113 -3.331) 5.520 9.658 ( -4.309 -4.309 -5.310) 8.083 9.715 ( -0.096 -0.096 -8.358) 8.359 9.948 ( -4.624 -4.624 12.584) 14.182 10.269 ( -4.213 -4.213 -15.086) 16.220 10.391 ( 1.488 1.488 0.294) 2.124 10.482 ( 1.320 1.320 -3.610) 4.064 10.974 ( -1.521 -1.521 0.208) 2.161 11.000 ( -1.013 -1.013 -0.320) 1.467 11.666 ( 2.190 2.190 0.115) 3.099 11.699 ( 2.603 2.603 -0.786) 3.764 16.464 ( 1.225 1.225 -0.574) 1.824 16.618 ( 7.367 7.367 -1.524) 10.529 16.783 ( -5.096 -5.096 8.064) 10.815 17.052 ( -3.539 -3.539 -9.348) 10.603 17.630 ( 0.431 0.431 -1.089) 1.248 17.714 ( 3.129 3.129 -1.019) 4.541 17.735 ( -1.845 -1.845 -0.592) 2.675 17.797 ( 0.645 0.645 -0.683) 1.139 ======================= Grid point 132 (35/36) ======================= q-point: ( 0.40 0.20 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 2.290 6.435 2.217) 7.181 1.560 ( 1.073 5.635 1.209) 5.862 1.741 ( 2.968 3.897 2.013) 5.296 1.776 ( -0.211 4.968 1.114) 5.096 1.911 ( 3.055 -1.788 -0.762) 3.620 1.949 ( -0.812 -0.719 -0.766) 1.328 2.001 ( 1.747 -2.050 2.281) 3.529 2.034 ( -0.583 1.056 0.291) 1.241 2.071 ( -0.288 1.264 1.063) 1.677 2.078 ( -1.553 0.450 0.356) 1.656 2.151 ( 0.638 1.923 0.404) 2.066 2.180 ( -4.054 2.403 0.838) 4.787 2.562 ( 6.948 -7.899 0.270) 10.523 2.707 ( -7.003 -7.272 0.543) 10.110 2.821 ( 2.604 1.204 0.573) 2.926 2.874 ( -2.911 -1.185 0.232) 3.151 3.052 ( 0.162 -1.542 0.346) 1.588 3.067 ( -1.087 -2.119 0.312) 2.402 3.257 ( 0.571 5.402 -0.718) 5.479 3.267 ( -0.579 5.196 -0.714) 5.277 3.639 ( -2.690 -19.276 2.166) 19.583 3.700 ( -8.416 -19.308 2.249) 21.182 4.575 ( 4.641 13.131 1.600) 14.019 4.608 ( 2.057 12.561 -1.342) 12.799 4.744 ( 0.941 -4.573 -0.907) 4.756 4.786 ( -3.292 -5.755 -1.967) 6.916 5.165 ( -1.163 10.508 3.925) 11.278 5.187 ( -2.971 9.690 1.389) 10.230 5.402 ( 6.833 -0.557 7.254) 9.981 5.518 ( -4.096 -0.867 8.444) 9.425 5.547 ( 6.323 1.932 -1.504) 6.781 5.624 ( 6.844 -1.586 -0.244) 7.029 5.644 ( -3.008 0.683 -0.967) 3.233 5.726 ( 2.957 -0.077 -6.121) 6.798 5.778 ( -0.782 -2.990 2.758) 4.142 5.847 ( -0.459 0.894 -0.421) 1.089 5.885 ( 2.099 1.190 -1.973) 3.117 5.935 ( -2.691 0.270 -3.817) 4.678 6.174 ( -0.385 -2.857 -0.255) 2.894 6.196 ( -2.156 -2.480 -0.566) 3.335 7.122 ( 3.023 3.746 31.631) 31.995 7.193 ( -3.498 2.074 30.918) 31.184 7.625 ( 6.866 2.062 1.793) 7.390 7.661 ( 11.312 2.668 17.559) 21.057 7.801 ( -9.448 -0.153 -8.324) 12.593 7.898 ( -9.589 0.397 11.089) 14.666 7.991 ( 2.085 -3.631 -10.167) 10.995 8.085 ( -5.665 -4.659 -5.701) 9.290 8.479 ( 3.315 -4.137 -10.528) 11.787 8.550 ( -3.454 -2.924 -13.496) 14.235 8.849 ( 4.800 9.333 1.584) 10.614 8.922 ( -1.937 9.083 -1.811) 9.462 9.181 ( 6.738 -7.462 -0.298) 10.058 9.270 ( -2.942 -6.930 -3.275) 8.210 9.622 ( 2.741 -5.025 -2.532) 6.259 9.777 ( -9.170 -4.659 4.858) 11.375 9.834 ( 9.507 2.286 -6.943) 11.992 10.077 ( -11.928 -1.799 -10.836) 16.216 10.468 ( 3.498 5.209 -1.392) 6.427 10.503 ( 0.108 4.909 -2.745) 5.625 10.959 ( 0.136 -2.582 -0.162) 2.591 10.975 ( -1.178 -2.129 -0.404) 2.466 11.716 ( 2.036 1.621 -0.053) 2.603 11.734 ( 0.458 1.814 -0.576) 1.957 16.532 ( 5.044 -2.458 0.430) 5.627 16.655 ( -6.347 -4.331 3.249) 8.343 16.786 ( 8.044 5.284 -2.565) 9.960 16.943 ( -6.731 1.781 -5.110) 8.636 17.657 ( 1.826 -1.286 -1.120) 2.498 17.696 ( -1.913 -1.965 -0.911) 2.889 17.770 ( 2.112 2.575 -0.956) 3.465 17.798 ( -0.621 1.783 -0.801) 2.051 ======================= Grid point 137 (36/36) ======================= q-point: ( 0.40 0.40 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 4.272 4.272 0.666) 6.077 1.680 ( 3.856 3.856 2.075) 5.834 1.801 ( 0.949 0.949 0.948) 1.643 1.852 ( -2.430 -2.430 2.179) 4.069 1.934 ( 5.737 5.737 0.261) 8.118 1.949 ( 4.430 4.430 -1.469) 6.434 2.015 ( 2.395 2.395 2.933) 4.481 2.058 ( -0.387 -0.387 1.150) 1.274 2.072 ( 0.851 0.851 0.567) 1.331 2.116 ( 0.825 0.825 0.228) 1.188 2.158 ( -4.380 -4.380 2.489) 6.676 2.160 ( -1.109 -1.109 0.490) 1.643 2.480 ( 0.953 0.953 -0.426) 1.414 2.561 ( -6.068 -6.068 -0.260) 8.586 2.820 ( -0.378 -0.378 1.069) 1.195 2.834 ( -1.827 -1.827 1.058) 2.793 3.036 ( -0.242 -0.242 -0.394) 0.522 3.039 ( -0.666 -0.666 -0.291) 0.986 3.324 ( -7.982 -7.982 1.639) 11.406 3.342 ( 2.049 2.049 -0.301) 2.913 3.348 ( 1.529 1.529 -0.351) 2.191 3.357 ( -10.815 -10.815 1.842) 15.405 4.688 ( -0.699 -0.699 -1.979) 2.213 4.703 ( -2.139 -2.139 -2.140) 3.706 4.787 ( 6.162 6.162 -0.188) 8.716 4.803 ( 4.892 4.892 -1.682) 7.120 5.299 ( 1.504 1.504 6.834) 7.157 5.304 ( 1.340 1.340 12.056) 12.203 5.427 ( 4.080 4.080 1.032) 5.861 5.498 ( -1.760 -1.760 4.229) 4.907 5.590 ( 1.645 1.645 -9.221) 9.510 5.623 ( 2.228 2.228 8.016) 8.613 5.636 ( -1.842 -1.842 -6.875) 7.352 5.682 ( -3.588 -3.588 4.516) 6.793 5.803 ( 5.112 5.112 -2.560) 7.670 5.866 ( 0.074 0.074 0.685) 0.693 5.910 ( 1.052 1.052 -2.269) 2.713 5.929 ( -0.861 -0.861 -4.118) 4.294 6.115 ( -2.077 -2.077 -0.722) 3.025 6.127 ( -3.207 -3.207 -1.084) 4.663 7.207 ( 3.407 3.407 33.509) 33.854 7.232 ( 0.961 0.961 33.397) 33.424 7.681 ( 3.548 3.548 7.138) 8.726 7.753 ( 6.002 6.002 13.665) 16.086 7.769 ( -3.768 -3.768 6.686) 8.550 7.868 ( -3.839 -3.839 20.840) 21.536 7.931 ( -0.456 -0.456 -20.644) 20.654 7.979 ( -4.639 -4.639 -19.701) 20.765 8.457 ( 1.527 1.527 -17.208) 17.343 8.502 ( -2.119 -2.119 -19.190) 19.423 8.977 ( 1.927 1.927 5.597) 6.225 9.054 ( -4.129 -4.129 5.786) 8.221 9.099 ( 4.944 4.944 -3.232) 7.703 9.161 ( 0.190 0.190 -0.353) 0.444 9.527 ( -1.677 -1.677 -5.357) 5.858 9.618 ( -8.547 -8.547 -0.354) 12.093 9.930 ( 5.463 5.463 -6.537) 10.120 10.027 ( -3.541 -3.541 -7.259) 8.819 10.565 ( 3.195 3.195 -2.418) 5.125 10.580 ( 1.813 1.813 -2.888) 3.863 10.918 ( -0.870 -0.870 -0.147) 1.239 10.929 ( -1.769 -1.769 -0.320) 2.522 11.751 ( 1.363 1.363 0.146) 1.934 11.761 ( 0.486 0.486 -0.086) 0.692 16.516 ( 0.945 0.945 -0.407) 1.397 16.566 ( -3.653 -3.653 0.438) 5.185 16.889 ( 4.113 4.113 -1.540) 6.017 16.948 ( -1.412 -1.412 -2.110) 2.906 17.648 ( 0.320 0.320 -1.834) 1.889 17.664 ( -1.145 -1.145 -1.672) 2.328 17.812 ( 1.315 1.315 -0.717) 1.993 17.822 ( 0.377 0.377 -0.662) 0.850 =================== 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 3/19800 10.0 879.039 879.039 1004.054 -0.000 -0.000 0.000 3/19800 20.0 181.737 181.737 223.396 -0.000 -0.000 0.000 3/19800 30.0 71.420 71.420 90.228 -0.000 -0.000 0.000 3/19800 40.0 39.178 39.178 49.827 -0.000 -0.000 0.000 3/19800 50.0 25.486 25.486 32.201 -0.000 -0.000 0.000 3/19800 60.0 18.333 18.333 22.900 -0.000 -0.000 0.000 3/19800 70.0 14.084 14.084 17.409 -0.000 -0.000 0.000 3/19800 80.0 11.330 11.330 13.907 -0.000 -0.000 0.000 3/19800 90.0 9.429 9.429 11.535 -0.000 -0.000 0.000 3/19800 100.0 8.053 8.053 9.847 -0.000 -0.000 0.000 3/19800 110.0 7.018 7.018 8.594 -0.000 -0.000 0.000 3/19800 120.0 6.216 6.216 7.633 -0.000 -0.000 0.000 3/19800 130.0 5.579 5.579 6.872 -0.000 -0.000 0.000 3/19800 140.0 5.060 5.060 6.257 -0.000 -0.000 0.000 3/19800 150.0 4.632 4.632 5.748 -0.000 -0.000 0.000 3/19800 160.0 4.272 4.272 5.320 -0.000 -0.000 0.000 3/19800 170.0 3.965 3.965 4.955 -0.000 -0.000 0.000 3/19800 180.0 3.701 3.701 4.640 -0.000 -0.000 0.000 3/19800 190.0 3.471 3.471 4.365 -0.000 -0.000 0.000 3/19800 200.0 3.269 3.269 4.122 -0.000 -0.000 0.000 3/19800 210.0 3.090 3.090 3.907 -0.000 -0.000 0.000 3/19800 220.0 2.930 2.930 3.713 -0.000 -0.000 0.000 3/19800 230.0 2.787 2.787 3.539 -0.000 -0.000 0.000 3/19800 240.0 2.657 2.657 3.382 -0.000 -0.000 0.000 3/19800 250.0 2.540 2.540 3.238 -0.000 -0.000 0.000 3/19800 260.0 2.433 2.433 3.107 -0.000 -0.000 0.000 3/19800 270.0 2.334 2.334 2.986 -0.000 -0.000 0.000 3/19800 280.0 2.244 2.244 2.875 -0.000 -0.000 0.000 3/19800 290.0 2.161 2.161 2.772 -0.000 -0.000 0.000 3/19800 300.0 2.083 2.083 2.676 -0.000 -0.000 0.000 3/19800 310.0 2.012 2.012 2.587 -0.000 -0.000 0.000 3/19800 320.0 1.945 1.945 2.503 -0.000 -0.000 0.000 3/19800 330.0 1.883 1.883 2.425 -0.000 -0.000 0.000 3/19800 340.0 1.824 1.824 2.352 -0.000 -0.000 0.000 3/19800 350.0 1.769 1.769 2.284 -0.000 -0.000 0.000 3/19800 360.0 1.718 1.718 2.219 -0.000 -0.000 0.000 3/19800 370.0 1.669 1.669 2.158 -0.000 -0.000 0.000 3/19800 380.0 1.623 1.623 2.100 -0.000 -0.000 0.000 3/19800 390.0 1.580 1.580 2.045 -0.000 -0.000 0.000 3/19800 400.0 1.539 1.539 1.993 -0.000 -0.000 0.000 3/19800 410.0 1.500 1.500 1.944 -0.000 -0.000 0.000 3/19800 420.0 1.463 1.463 1.897 -0.000 -0.000 0.000 3/19800 430.0 1.428 1.428 1.853 -0.000 -0.000 0.000 3/19800 440.0 1.395 1.395 1.810 -0.000 -0.000 0.000 3/19800 450.0 1.363 1.363 1.769 -0.000 -0.000 0.000 3/19800 460.0 1.332 1.332 1.731 -0.000 -0.000 0.000 3/19800 470.0 1.303 1.303 1.693 -0.000 -0.000 0.000 3/19800 480.0 1.275 1.275 1.658 -0.000 -0.000 0.000 3/19800 490.0 1.249 1.249 1.624 -0.000 -0.000 0.000 3/19800 500.0 1.223 1.223 1.591 -0.000 -0.000 0.000 3/19800 510.0 1.199 1.199 1.560 -0.000 -0.000 0.000 3/19800 520.0 1.175 1.175 1.529 -0.000 -0.000 0.000 3/19800 530.0 1.152 1.152 1.500 -0.000 -0.000 0.000 3/19800 540.0 1.131 1.131 1.472 -0.000 -0.000 0.000 3/19800 550.0 1.110 1.110 1.446 -0.000 -0.000 0.000 3/19800 560.0 1.089 1.089 1.420 -0.000 -0.000 0.000 3/19800 570.0 1.070 1.070 1.395 -0.000 -0.000 0.000 3/19800 580.0 1.051 1.051 1.370 -0.000 -0.000 0.000 3/19800 590.0 1.033 1.033 1.347 -0.000 -0.000 0.000 3/19800 600.0 1.016 1.016 1.325 -0.000 -0.000 0.000 3/19800 610.0 0.999 0.999 1.303 -0.000 -0.000 0.000 3/19800 620.0 0.982 0.982 1.282 -0.000 -0.000 0.000 3/19800 630.0 0.967 0.967 1.261 -0.000 -0.000 0.000 3/19800 640.0 0.951 0.951 1.242 -0.000 -0.000 0.000 3/19800 650.0 0.936 0.936 1.222 -0.000 -0.000 0.000 3/19800 660.0 0.922 0.922 1.204 -0.000 -0.000 0.000 3/19800 670.0 0.908 0.908 1.186 -0.000 -0.000 0.000 3/19800 680.0 0.895 0.895 1.168 -0.000 -0.000 0.000 3/19800 690.0 0.881 0.881 1.151 -0.000 -0.000 0.000 3/19800 700.0 0.869 0.869 1.135 -0.000 -0.000 0.000 3/19800 710.0 0.856 0.856 1.119 -0.000 -0.000 0.000 3/19800 720.0 0.844 0.844 1.103 -0.000 -0.000 0.000 3/19800 730.0 0.833 0.833 1.088 -0.000 -0.000 0.000 3/19800 740.0 0.821 0.821 1.073 -0.000 -0.000 0.000 3/19800 750.0 0.810 0.810 1.059 -0.000 -0.000 0.000 3/19800 760.0 0.799 0.799 1.045 -0.000 -0.000 0.000 3/19800 770.0 0.789 0.789 1.031 -0.000 -0.000 0.000 3/19800 780.0 0.779 0.779 1.018 -0.000 -0.000 0.000 3/19800 790.0 0.769 0.769 1.005 -0.000 -0.000 0.000 3/19800 800.0 0.759 0.759 0.993 -0.000 -0.000 0.000 3/19800 810.0 0.750 0.750 0.980 -0.000 -0.000 0.000 3/19800 820.0 0.741 0.741 0.969 -0.000 -0.000 0.000 3/19800 830.0 0.732 0.732 0.957 -0.000 -0.000 0.000 3/19800 840.0 0.723 0.723 0.945 -0.000 -0.000 0.000 3/19800 850.0 0.714 0.714 0.934 -0.000 -0.000 0.000 3/19800 860.0 0.706 0.706 0.923 -0.000 -0.000 0.000 3/19800 870.0 0.698 0.698 0.913 -0.000 -0.000 0.000 3/19800 880.0 0.690 0.690 0.902 -0.000 -0.000 0.000 3/19800 890.0 0.682 0.682 0.892 -0.000 -0.000 0.000 3/19800 900.0 0.674 0.674 0.882 -0.000 -0.000 0.000 3/19800 910.0 0.667 0.667 0.873 -0.000 -0.000 0.000 3/19800 920.0 0.659 0.659 0.863 -0.000 -0.000 0.000 3/19800 930.0 0.652 0.652 0.854 -0.000 -0.000 0.000 3/19800 940.0 0.645 0.645 0.845 -0.000 -0.000 0.000 3/19800 950.0 0.639 0.639 0.836 -0.000 -0.000 0.000 3/19800 960.0 0.632 0.632 0.827 -0.000 -0.000 0.000 3/19800 970.0 0.625 0.625 0.819 -0.000 -0.000 0.000 3/19800 980.0 0.619 0.619 0.810 -0.000 -0.000 0.000 3/19800 990.0 0.613 0.613 0.802 -0.000 -0.000 0.000 3/19800 1000.0 0.606 0.606 0.794 -0.000 -0.000 0.000 3/19800 Thermal conductivity related properties were written into "kappa-m5511.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:09:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|