----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:18:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.856254648007303 0.000000000000000 0.000000000000000 b -3.428127324003651 5.937690699989458 0.000000000000000 c 0.000000000000000 0.000000000000000 7.224971060000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.33389317301209 30.974 2 P 0.33333333333333 0.66666666666667 0.66610682698791 30.974 *3 S 0.17950845542356 0.35901691084711 0.81577128091776 32.065 *4 S 0.33333333333333 0.66666666666667 0.40107962606712 32.065 5 S 0.66666666666667 0.33333333333333 0.59892037393287 32.065 6 S 0.82049154457644 0.64098308915289 0.18422871908224 32.065 7 S 0.82049154457644 0.17950845542356 0.18422871908224 32.065 8 S 0.35901691084711 0.17950845542356 0.18422871908224 32.065 9 S 0.64098308915289 0.82049154457644 0.81577128091776 32.065 10 S 0.17950845542356 0.82049154457644 0.81577128091776 32.065 *11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.856254648007303 0.000000000000000 0.000000000000000 b -3.428127324003651 5.937690699989458 0.000000000000000 c 0.000000000000000 0.000000000000000 7.224971060000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.33389317301209 30.974 > 1 2 P 0.33333333333333 0.66666666666667 0.66610682698791 30.974 > 2 *3 S 0.17950845542356 0.35901691084711 0.81577128091776 32.065 > 3 *4 S 0.33333333333333 0.66666666666667 0.40107962606712 32.065 > 4 5 S 0.66666666666667 0.33333333333333 0.59892037393287 32.065 > 5 6 S 0.82049154457644 0.64098308915289 0.18422871908224 32.065 > 6 7 S 0.82049154457644 0.17950845542356 0.18422871908224 32.065 > 7 8 S 0.35901691084711 0.17950845542356 0.18422871908224 32.065 > 8 9 S 0.64098308915289 0.82049154457644 0.81577128091776 32.065 > 9 10 S 0.17950845542356 0.82049154457644 0.81577128091776 32.065 > 10 *11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 11 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 12 13 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 13 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.712509296014606 0.000000000000000 0.000000000000000 b -6.856254648007302 11.875381399978917 0.000000000000000 c 0.000000000000000 0.000000000000000 14.449942119999999 Atomic positions (fractional): *1 P 0.33333333333333 0.16666666666667 0.16694658650604 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.16694658650604 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.16694658650604 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.16694658650604 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.66694658650604 30.974 > 1 6 P 0.83333333333333 0.16666666666667 0.66694658650604 30.974 > 1 7 P 0.33333333333333 0.66666666666667 0.66694658650604 30.974 > 1 8 P 0.83333333333333 0.66666666666667 0.66694658650604 30.974 > 1 9 P 0.16666666666667 0.33333333333333 0.33305341349396 30.974 > 2 10 P 0.66666666666667 0.33333333333333 0.33305341349396 30.974 > 2 11 P 0.16666666666667 0.83333333333333 0.33305341349396 30.974 > 2 12 P 0.66666666666667 0.83333333333333 0.33305341349396 30.974 > 2 13 P 0.16666666666667 0.33333333333333 0.83305341349396 30.974 > 2 14 P 0.66666666666667 0.33333333333333 0.83305341349396 30.974 > 2 15 P 0.16666666666667 0.83333333333333 0.83305341349396 30.974 > 2 16 P 0.66666666666667 0.83333333333333 0.83305341349396 30.974 > 2 *17 S 0.08975422771178 0.17950845542356 0.40788564045888 32.065 > 3 18 S 0.58975422771178 0.17950845542356 0.40788564045888 32.065 > 3 19 S 0.08975422771178 0.67950845542356 0.40788564045888 32.065 > 3 20 S 0.58975422771178 0.67950845542356 0.40788564045888 32.065 > 3 21 S 0.08975422771178 0.17950845542356 0.90788564045888 32.065 > 3 22 S 0.58975422771178 0.17950845542356 0.90788564045888 32.065 > 3 23 S 0.08975422771178 0.67950845542356 0.90788564045888 32.065 > 3 24 S 0.58975422771178 0.67950845542356 0.90788564045888 32.065 > 3 *25 S 0.16666666666667 0.33333333333333 0.20053981303356 32.065 > 4 26 S 0.66666666666667 0.33333333333333 0.20053981303356 32.065 > 4 27 S 0.16666666666667 0.83333333333333 0.20053981303356 32.065 > 4 28 S 0.66666666666667 0.83333333333333 0.20053981303356 32.065 > 4 29 S 0.16666666666667 0.33333333333333 0.70053981303356 32.065 > 4 30 S 0.66666666666667 0.33333333333333 0.70053981303356 32.065 > 4 31 S 0.16666666666667 0.83333333333333 0.70053981303356 32.065 > 4 32 S 0.66666666666667 0.83333333333333 0.70053981303356 32.065 > 4 33 S 0.33333333333333 0.16666666666667 0.29946018696644 32.065 > 5 34 S 0.83333333333333 0.16666666666667 0.29946018696644 32.065 > 5 35 S 0.33333333333333 0.66666666666667 0.29946018696644 32.065 > 5 36 S 0.83333333333333 0.66666666666667 0.29946018696644 32.065 > 5 37 S 0.33333333333333 0.16666666666667 0.79946018696644 32.065 > 5 38 S 0.83333333333333 0.16666666666667 0.79946018696644 32.065 > 5 39 S 0.33333333333333 0.66666666666667 0.79946018696644 32.065 > 5 40 S 0.83333333333333 0.66666666666667 0.79946018696644 32.065 > 5 41 S 0.41024577228822 0.32049154457644 0.09211435954112 32.065 > 6 42 S 0.91024577228822 0.32049154457644 0.09211435954112 32.065 > 6 43 S 0.41024577228822 0.82049154457644 0.09211435954112 32.065 > 6 44 S 0.91024577228822 0.82049154457644 0.09211435954112 32.065 > 6 45 S 0.41024577228822 0.32049154457644 0.59211435954112 32.065 > 6 46 S 0.91024577228822 0.32049154457644 0.59211435954112 32.065 > 6 47 S 0.41024577228822 0.82049154457644 0.59211435954112 32.065 > 6 48 S 0.91024577228822 0.82049154457644 0.59211435954112 32.065 > 6 49 S 0.41024577228822 0.08975422771178 0.09211435954112 32.065 > 7 50 S 0.91024577228822 0.08975422771178 0.09211435954112 32.065 > 7 51 S 0.41024577228822 0.58975422771178 0.09211435954112 32.065 > 7 52 S 0.91024577228822 0.58975422771178 0.09211435954112 32.065 > 7 53 S 0.41024577228822 0.08975422771178 0.59211435954112 32.065 > 7 54 S 0.91024577228822 0.08975422771178 0.59211435954112 32.065 > 7 55 S 0.41024577228822 0.58975422771178 0.59211435954112 32.065 > 7 56 S 0.91024577228822 0.58975422771178 0.59211435954112 32.065 > 7 57 S 0.17950845542356 0.08975422771178 0.09211435954112 32.065 > 8 58 S 0.67950845542356 0.08975422771178 0.09211435954112 32.065 > 8 59 S 0.17950845542356 0.58975422771178 0.09211435954112 32.065 > 8 60 S 0.67950845542356 0.58975422771178 0.09211435954112 32.065 > 8 61 S 0.17950845542356 0.08975422771178 0.59211435954112 32.065 > 8 62 S 0.67950845542356 0.08975422771178 0.59211435954112 32.065 > 8 63 S 0.17950845542356 0.58975422771178 0.59211435954112 32.065 > 8 64 S 0.67950845542356 0.58975422771178 0.59211435954112 32.065 > 8 65 S 0.32049154457644 0.41024577228822 0.40788564045888 32.065 > 9 66 S 0.82049154457644 0.41024577228822 0.40788564045888 32.065 > 9 67 S 0.32049154457644 0.91024577228822 0.40788564045888 32.065 > 9 68 S 0.82049154457644 0.91024577228822 0.40788564045888 32.065 > 9 69 S 0.32049154457644 0.41024577228822 0.90788564045888 32.065 > 9 70 S 0.82049154457644 0.41024577228822 0.90788564045888 32.065 > 9 71 S 0.32049154457644 0.91024577228822 0.90788564045888 32.065 > 9 72 S 0.82049154457644 0.91024577228822 0.90788564045888 32.065 > 9 73 S 0.08975422771178 0.41024577228822 0.40788564045888 32.065 > 10 74 S 0.58975422771178 0.41024577228822 0.40788564045888 32.065 > 10 75 S 0.08975422771178 0.91024577228822 0.40788564045888 32.065 > 10 76 S 0.58975422771178 0.91024577228822 0.40788564045888 32.065 > 10 77 S 0.08975422771178 0.41024577228822 0.90788564045888 32.065 > 10 78 S 0.58975422771178 0.41024577228822 0.90788564045888 32.065 > 10 79 S 0.08975422771178 0.91024577228822 0.90788564045888 32.065 > 10 80 S 0.58975422771178 0.91024577228822 0.90788564045888 32.065 > 10 *81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 11 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 11 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 11 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 11 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 11 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 11 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 11 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 11 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 12 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 12 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 12 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 12 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 12 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 12 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 12 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 12 97 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 13 98 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 13 99 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 13 100 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 13 101 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 13 102 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 13 103 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 13 104 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 13 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0348082 0.0000000 0.0000000 0.0000000 7.0348082 0.0000000 0.0000000 0.0000000 7.3355310 -------------------------- Born effective charges -------------------------- 1 P 1.4980464 0.0000000 0.0000000 0.0000000 1.4980464 0.0000000 -0.0000000 -0.0000000 5.2219003 2 P 1.4980464 0.0000000 0.0000000 0.0000000 1.4980464 0.0000000 -0.0000000 -0.0000000 5.2219003 3 S -0.6099446 -0.0000000 -0.0000000 0.0000000 0.0005334 0.4263527 -0.0000000 -0.2661014 -0.8293188 4 S -0.3952733 -0.0000000 0.0000000 0.0000000 -0.3952733 0.0000000 -0.0000000 -0.0000000 -2.7920775 5 S -0.3952733 -0.0000000 0.0000000 0.0000000 -0.3952733 0.0000000 -0.0000000 -0.0000000 -2.7920775 6 S -0.6099446 -0.0000000 -0.0000000 0.0000000 0.0005334 0.4263527 -0.0000000 -0.2661014 -0.8293188 7 S -0.1520861 -0.2643447 0.3692323 -0.2643447 -0.4573251 -0.2131763 -0.2304506 0.1330507 -0.8293188 8 S -0.1520861 0.2643447 -0.3692323 0.2643447 -0.4573251 -0.2131763 0.2304506 0.1330507 -0.8293188 9 S -0.1520861 0.2643447 -0.3692323 0.2643447 -0.4573251 -0.2131763 0.2304506 0.1330507 -0.8293188 10 S -0.1520861 -0.2643447 0.3692323 -0.2643447 -0.4573251 -0.2131763 -0.2304506 0.1330507 -0.8293188 11 Pd -0.4289008 -0.0000000 -0.0000000 0.0000000 0.1773591 0.3112433 -0.0000000 0.0215382 0.0387557 12 Pd 0.0257941 0.2625183 -0.2695446 0.2625183 -0.2773359 -0.1556216 -0.0186526 -0.0107691 0.0387557 13 Pd 0.0257941 -0.2625183 0.2695446 -0.2625183 -0.2773359 -0.1556216 0.0186526 -0.0107691 0.0387557 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 6474/6474 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 606 Number of blocks in projector: 402 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 108 Use standard eigh solver. Tree of FC basis block matrices: - (606, 592), data: False |-- (108, 104), data: True |-- (224, 220), data: True |-- (274, 268), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.453 Solver_block: 160 / 160 - Time: 0.314 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.785 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 312/312 Permutation basis: 6474/6474 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 606 Number of blocks in projector: 402 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 108 Use standard eigh solver. Tree of FC basis block matrices: - (606, 592), data: False |-- (108, 104), data: True |-- (224, 220), data: True |-- (274, 268), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:18:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:18:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.856254648007303 0.000000000000000 0.000000000000000 b -3.428127324003651 5.937690699989458 0.000000000000000 c 0.000000000000000 0.000000000000000 7.224971060000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.33389317301209 30.974 2 P 0.33333333333333 0.66666666666667 0.66610682698791 30.974 3 S 0.17950845542356 0.35901691084711 0.81577128091776 32.065 4 S 0.33333333333333 0.66666666666667 0.40107962606712 32.065 5 S 0.66666666666667 0.33333333333333 0.59892037393287 32.065 6 S 0.82049154457644 0.64098308915289 0.18422871908224 32.065 7 S 0.82049154457644 0.17950845542356 0.18422871908224 32.065 8 S 0.35901691084711 0.17950845542356 0.18422871908224 32.065 9 S 0.64098308915289 0.82049154457644 0.81577128091776 32.065 10 S 0.17950845542356 0.82049154457644 0.81577128091776 32.065 11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.712509296014606 0.000000000000000 0.000000000000000 b -6.856254648007302 11.875381399978917 0.000000000000000 c 0.000000000000000 0.000000000000000 14.449942119999999 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.16694658650604 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.16694658650604 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.16694658650604 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.16694658650604 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.66694658650604 30.974 > 1 6 P 0.83333333333333 0.16666666666667 0.66694658650604 30.974 > 1 7 P 0.33333333333333 0.66666666666667 0.66694658650604 30.974 > 1 8 P 0.83333333333333 0.66666666666667 0.66694658650604 30.974 > 1 9 P 0.16666666666667 0.33333333333333 0.33305341349396 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.33305341349396 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.33305341349396 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.33305341349396 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.83305341349396 30.974 > 9 14 P 0.66666666666667 0.33333333333333 0.83305341349396 30.974 > 9 15 P 0.16666666666667 0.83333333333333 0.83305341349396 30.974 > 9 16 P 0.66666666666667 0.83333333333333 0.83305341349396 30.974 > 9 17 S 0.08975422771178 0.17950845542356 0.40788564045888 32.065 > 17 18 S 0.58975422771178 0.17950845542356 0.40788564045888 32.065 > 17 19 S 0.08975422771178 0.67950845542356 0.40788564045888 32.065 > 17 20 S 0.58975422771178 0.67950845542356 0.40788564045888 32.065 > 17 21 S 0.08975422771178 0.17950845542356 0.90788564045888 32.065 > 17 22 S 0.58975422771178 0.17950845542356 0.90788564045888 32.065 > 17 23 S 0.08975422771178 0.67950845542356 0.90788564045888 32.065 > 17 24 S 0.58975422771178 0.67950845542356 0.90788564045888 32.065 > 17 25 S 0.16666666666667 0.33333333333333 0.20053981303356 32.065 > 25 26 S 0.66666666666667 0.33333333333333 0.20053981303356 32.065 > 25 27 S 0.16666666666667 0.83333333333333 0.20053981303356 32.065 > 25 28 S 0.66666666666667 0.83333333333333 0.20053981303356 32.065 > 25 29 S 0.16666666666667 0.33333333333333 0.70053981303356 32.065 > 25 30 S 0.66666666666667 0.33333333333333 0.70053981303356 32.065 > 25 31 S 0.16666666666667 0.83333333333333 0.70053981303356 32.065 > 25 32 S 0.66666666666667 0.83333333333333 0.70053981303356 32.065 > 25 33 S 0.33333333333333 0.16666666666667 0.29946018696644 32.065 > 33 34 S 0.83333333333333 0.16666666666667 0.29946018696644 32.065 > 33 35 S 0.33333333333333 0.66666666666667 0.29946018696644 32.065 > 33 36 S 0.83333333333333 0.66666666666667 0.29946018696644 32.065 > 33 37 S 0.33333333333333 0.16666666666667 0.79946018696644 32.065 > 33 38 S 0.83333333333333 0.16666666666667 0.79946018696644 32.065 > 33 39 S 0.33333333333333 0.66666666666667 0.79946018696644 32.065 > 33 40 S 0.83333333333333 0.66666666666667 0.79946018696644 32.065 > 33 41 S 0.41024577228822 0.32049154457644 0.09211435954112 32.065 > 41 42 S 0.91024577228822 0.32049154457644 0.09211435954112 32.065 > 41 43 S 0.41024577228822 0.82049154457644 0.09211435954112 32.065 > 41 44 S 0.91024577228822 0.82049154457644 0.09211435954112 32.065 > 41 45 S 0.41024577228822 0.32049154457644 0.59211435954112 32.065 > 41 46 S 0.91024577228822 0.32049154457644 0.59211435954112 32.065 > 41 47 S 0.41024577228822 0.82049154457644 0.59211435954112 32.065 > 41 48 S 0.91024577228822 0.82049154457644 0.59211435954112 32.065 > 41 49 S 0.41024577228822 0.08975422771178 0.09211435954112 32.065 > 49 50 S 0.91024577228822 0.08975422771178 0.09211435954112 32.065 > 49 51 S 0.41024577228822 0.58975422771178 0.09211435954112 32.065 > 49 52 S 0.91024577228822 0.58975422771178 0.09211435954112 32.065 > 49 53 S 0.41024577228822 0.08975422771178 0.59211435954112 32.065 > 49 54 S 0.91024577228822 0.08975422771178 0.59211435954112 32.065 > 49 55 S 0.41024577228822 0.58975422771178 0.59211435954112 32.065 > 49 56 S 0.91024577228822 0.58975422771178 0.59211435954112 32.065 > 49 57 S 0.17950845542356 0.08975422771178 0.09211435954112 32.065 > 57 58 S 0.67950845542356 0.08975422771178 0.09211435954112 32.065 > 57 59 S 0.17950845542356 0.58975422771178 0.09211435954112 32.065 > 57 60 S 0.67950845542356 0.58975422771178 0.09211435954112 32.065 > 57 61 S 0.17950845542356 0.08975422771178 0.59211435954112 32.065 > 57 62 S 0.67950845542356 0.08975422771178 0.59211435954112 32.065 > 57 63 S 0.17950845542356 0.58975422771178 0.59211435954112 32.065 > 57 64 S 0.67950845542356 0.58975422771178 0.59211435954112 32.065 > 57 65 S 0.32049154457644 0.41024577228822 0.40788564045888 32.065 > 65 66 S 0.82049154457644 0.41024577228822 0.40788564045888 32.065 > 65 67 S 0.32049154457644 0.91024577228822 0.40788564045888 32.065 > 65 68 S 0.82049154457644 0.91024577228822 0.40788564045888 32.065 > 65 69 S 0.32049154457644 0.41024577228822 0.90788564045888 32.065 > 65 70 S 0.82049154457644 0.41024577228822 0.90788564045888 32.065 > 65 71 S 0.32049154457644 0.91024577228822 0.90788564045888 32.065 > 65 72 S 0.82049154457644 0.91024577228822 0.90788564045888 32.065 > 65 73 S 0.08975422771178 0.41024577228822 0.40788564045888 32.065 > 73 74 S 0.58975422771178 0.41024577228822 0.40788564045888 32.065 > 73 75 S 0.08975422771178 0.91024577228822 0.40788564045888 32.065 > 73 76 S 0.58975422771178 0.91024577228822 0.40788564045888 32.065 > 73 77 S 0.08975422771178 0.41024577228822 0.90788564045888 32.065 > 73 78 S 0.58975422771178 0.41024577228822 0.90788564045888 32.065 > 73 79 S 0.08975422771178 0.91024577228822 0.90788564045888 32.065 > 73 80 S 0.58975422771178 0.91024577228822 0.90788564045888 32.065 > 73 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 89 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 89 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 89 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 89 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 89 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 89 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 89 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 89 97 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 97 98 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 97 99 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 97 100 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 97 101 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 97 102 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 97 103 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 97 104 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0348082 0.0000000 0.0000000 0.0000000 7.0348082 0.0000000 0.0000000 0.0000000 7.3355310 -------------------------- Born effective charges -------------------------- 1 P 1.4980464 0.0000000 0.0000000 0.0000000 1.4980464 0.0000000 -0.0000000 -0.0000000 5.2219003 2 P 1.4980464 0.0000000 0.0000000 0.0000000 1.4980464 0.0000000 -0.0000000 -0.0000000 5.2219003 3 S -0.6099446 -0.0000000 -0.0000000 0.0000000 0.0005334 0.4263527 -0.0000000 -0.2661014 -0.8293188 4 S -0.3952733 -0.0000000 0.0000000 0.0000000 -0.3952733 0.0000000 -0.0000000 -0.0000000 -2.7920775 5 S -0.3952733 -0.0000000 0.0000000 0.0000000 -0.3952733 0.0000000 -0.0000000 -0.0000000 -2.7920775 6 S -0.6099446 -0.0000000 -0.0000000 0.0000000 0.0005334 0.4263527 -0.0000000 -0.2661014 -0.8293188 7 S -0.1520861 -0.2643447 0.3692323 -0.2643447 -0.4573251 -0.2131763 -0.2304506 0.1330507 -0.8293188 8 S -0.1520861 0.2643447 -0.3692323 0.2643447 -0.4573251 -0.2131763 0.2304506 0.1330507 -0.8293188 9 S -0.1520861 0.2643447 -0.3692323 0.2643447 -0.4573251 -0.2131763 0.2304506 0.1330507 -0.8293188 10 S -0.1520861 -0.2643447 0.3692323 -0.2643447 -0.4573251 -0.2131763 -0.2304506 0.1330507 -0.8293188 11 Pd -0.4289008 -0.0000000 -0.0000000 0.0000000 0.1773591 0.3112433 -0.0000000 0.0215382 0.0387557 12 Pd 0.0257941 0.2625183 -0.2695446 0.2625183 -0.2773359 -0.1556216 -0.0186526 -0.0107691 0.0387557 13 Pd 0.0257941 -0.2625183 0.2695446 -0.2625183 -0.2773359 -0.1556216 0.0186526 -0.0107691 0.0387557 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: 0.00000016 (xzz) 0.00000016 (xzz) 0.00000016 (xzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000018 (zy) 0.00000018 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:19:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:19:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.856254648007303 0.000000000000000 0.000000000000000 b -3.428127324003651 5.937690699989458 0.000000000000000 c 0.000000000000000 0.000000000000000 7.224971060000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.33389317301209 30.974 2 P 0.33333333333333 0.66666666666667 0.66610682698791 30.974 3 S 0.17950845542356 0.35901691084711 0.81577128091776 32.065 4 S 0.33333333333333 0.66666666666667 0.40107962606712 32.065 5 S 0.66666666666667 0.33333333333333 0.59892037393287 32.065 6 S 0.82049154457644 0.64098308915289 0.18422871908224 32.065 7 S 0.82049154457644 0.17950845542356 0.18422871908224 32.065 8 S 0.35901691084711 0.17950845542356 0.18422871908224 32.065 9 S 0.64098308915289 0.82049154457644 0.81577128091776 32.065 10 S 0.17950845542356 0.82049154457644 0.81577128091776 32.065 11 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 13 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.712509296014606 0.000000000000000 0.000000000000000 b -6.856254648007302 11.875381399978917 0.000000000000000 c 0.000000000000000 0.000000000000000 14.449942119999999 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.16694658650604 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.16694658650604 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.16694658650604 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.16694658650604 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.66694658650604 30.974 > 1 6 P 0.83333333333333 0.16666666666667 0.66694658650604 30.974 > 1 7 P 0.33333333333333 0.66666666666667 0.66694658650604 30.974 > 1 8 P 0.83333333333333 0.66666666666667 0.66694658650604 30.974 > 1 9 P 0.16666666666667 0.33333333333333 0.33305341349396 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.33305341349396 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.33305341349396 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.33305341349396 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.83305341349396 30.974 > 9 14 P 0.66666666666667 0.33333333333333 0.83305341349396 30.974 > 9 15 P 0.16666666666667 0.83333333333333 0.83305341349396 30.974 > 9 16 P 0.66666666666667 0.83333333333333 0.83305341349396 30.974 > 9 17 S 0.08975422771178 0.17950845542356 0.40788564045888 32.065 > 17 18 S 0.58975422771178 0.17950845542356 0.40788564045888 32.065 > 17 19 S 0.08975422771178 0.67950845542356 0.40788564045888 32.065 > 17 20 S 0.58975422771178 0.67950845542356 0.40788564045888 32.065 > 17 21 S 0.08975422771178 0.17950845542356 0.90788564045888 32.065 > 17 22 S 0.58975422771178 0.17950845542356 0.90788564045888 32.065 > 17 23 S 0.08975422771178 0.67950845542356 0.90788564045888 32.065 > 17 24 S 0.58975422771178 0.67950845542356 0.90788564045888 32.065 > 17 25 S 0.16666666666667 0.33333333333333 0.20053981303356 32.065 > 25 26 S 0.66666666666667 0.33333333333333 0.20053981303356 32.065 > 25 27 S 0.16666666666667 0.83333333333333 0.20053981303356 32.065 > 25 28 S 0.66666666666667 0.83333333333333 0.20053981303356 32.065 > 25 29 S 0.16666666666667 0.33333333333333 0.70053981303356 32.065 > 25 30 S 0.66666666666667 0.33333333333333 0.70053981303356 32.065 > 25 31 S 0.16666666666667 0.83333333333333 0.70053981303356 32.065 > 25 32 S 0.66666666666667 0.83333333333333 0.70053981303356 32.065 > 25 33 S 0.33333333333333 0.16666666666667 0.29946018696644 32.065 > 33 34 S 0.83333333333333 0.16666666666667 0.29946018696644 32.065 > 33 35 S 0.33333333333333 0.66666666666667 0.29946018696644 32.065 > 33 36 S 0.83333333333333 0.66666666666667 0.29946018696644 32.065 > 33 37 S 0.33333333333333 0.16666666666667 0.79946018696644 32.065 > 33 38 S 0.83333333333333 0.16666666666667 0.79946018696644 32.065 > 33 39 S 0.33333333333333 0.66666666666667 0.79946018696644 32.065 > 33 40 S 0.83333333333333 0.66666666666667 0.79946018696644 32.065 > 33 41 S 0.41024577228822 0.32049154457644 0.09211435954112 32.065 > 41 42 S 0.91024577228822 0.32049154457644 0.09211435954112 32.065 > 41 43 S 0.41024577228822 0.82049154457644 0.09211435954112 32.065 > 41 44 S 0.91024577228822 0.82049154457644 0.09211435954112 32.065 > 41 45 S 0.41024577228822 0.32049154457644 0.59211435954112 32.065 > 41 46 S 0.91024577228822 0.32049154457644 0.59211435954112 32.065 > 41 47 S 0.41024577228822 0.82049154457644 0.59211435954112 32.065 > 41 48 S 0.91024577228822 0.82049154457644 0.59211435954112 32.065 > 41 49 S 0.41024577228822 0.08975422771178 0.09211435954112 32.065 > 49 50 S 0.91024577228822 0.08975422771178 0.09211435954112 32.065 > 49 51 S 0.41024577228822 0.58975422771178 0.09211435954112 32.065 > 49 52 S 0.91024577228822 0.58975422771178 0.09211435954112 32.065 > 49 53 S 0.41024577228822 0.08975422771178 0.59211435954112 32.065 > 49 54 S 0.91024577228822 0.08975422771178 0.59211435954112 32.065 > 49 55 S 0.41024577228822 0.58975422771178 0.59211435954112 32.065 > 49 56 S 0.91024577228822 0.58975422771178 0.59211435954112 32.065 > 49 57 S 0.17950845542356 0.08975422771178 0.09211435954112 32.065 > 57 58 S 0.67950845542356 0.08975422771178 0.09211435954112 32.065 > 57 59 S 0.17950845542356 0.58975422771178 0.09211435954112 32.065 > 57 60 S 0.67950845542356 0.58975422771178 0.09211435954112 32.065 > 57 61 S 0.17950845542356 0.08975422771178 0.59211435954112 32.065 > 57 62 S 0.67950845542356 0.08975422771178 0.59211435954112 32.065 > 57 63 S 0.17950845542356 0.58975422771178 0.59211435954112 32.065 > 57 64 S 0.67950845542356 0.58975422771178 0.59211435954112 32.065 > 57 65 S 0.32049154457644 0.41024577228822 0.40788564045888 32.065 > 65 66 S 0.82049154457644 0.41024577228822 0.40788564045888 32.065 > 65 67 S 0.32049154457644 0.91024577228822 0.40788564045888 32.065 > 65 68 S 0.82049154457644 0.91024577228822 0.40788564045888 32.065 > 65 69 S 0.32049154457644 0.41024577228822 0.90788564045888 32.065 > 65 70 S 0.82049154457644 0.41024577228822 0.90788564045888 32.065 > 65 71 S 0.32049154457644 0.91024577228822 0.90788564045888 32.065 > 65 72 S 0.82049154457644 0.91024577228822 0.90788564045888 32.065 > 65 73 S 0.08975422771178 0.41024577228822 0.40788564045888 32.065 > 73 74 S 0.58975422771178 0.41024577228822 0.40788564045888 32.065 > 73 75 S 0.08975422771178 0.91024577228822 0.40788564045888 32.065 > 73 76 S 0.58975422771178 0.91024577228822 0.40788564045888 32.065 > 73 77 S 0.08975422771178 0.41024577228822 0.90788564045888 32.065 > 73 78 S 0.58975422771178 0.41024577228822 0.90788564045888 32.065 > 73 79 S 0.08975422771178 0.91024577228822 0.90788564045888 32.065 > 73 80 S 0.58975422771178 0.91024577228822 0.90788564045888 32.065 > 73 81 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 81 82 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 81 83 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 81 84 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 81 85 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 81 86 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 81 87 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 81 88 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 81 89 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 89 90 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 89 91 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 89 92 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 89 93 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 89 94 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 89 95 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 89 96 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 89 97 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 97 98 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 97 99 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 97 100 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 97 101 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 97 102 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 97 103 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 97 104 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0348082 0.0000000 0.0000000 0.0000000 7.0348082 0.0000000 0.0000000 0.0000000 7.3355310 -------------------------- Born effective charges -------------------------- 1 P 1.4980464 0.0000000 0.0000000 0.0000000 1.4980464 0.0000000 -0.0000000 -0.0000000 5.2219003 2 P 1.4980464 0.0000000 0.0000000 0.0000000 1.4980464 0.0000000 -0.0000000 -0.0000000 5.2219003 3 S -0.6099446 -0.0000000 -0.0000000 0.0000000 0.0005334 0.4263527 -0.0000000 -0.2661014 -0.8293188 4 S -0.3952733 -0.0000000 0.0000000 0.0000000 -0.3952733 0.0000000 -0.0000000 -0.0000000 -2.7920775 5 S -0.3952733 -0.0000000 0.0000000 0.0000000 -0.3952733 0.0000000 -0.0000000 -0.0000000 -2.7920775 6 S -0.6099446 -0.0000000 -0.0000000 0.0000000 0.0005334 0.4263527 -0.0000000 -0.2661014 -0.8293188 7 S -0.1520861 -0.2643447 0.3692323 -0.2643447 -0.4573251 -0.2131763 -0.2304506 0.1330507 -0.8293188 8 S -0.1520861 0.2643447 -0.3692323 0.2643447 -0.4573251 -0.2131763 0.2304506 0.1330507 -0.8293188 9 S -0.1520861 0.2643447 -0.3692323 0.2643447 -0.4573251 -0.2131763 0.2304506 0.1330507 -0.8293188 10 S -0.1520861 -0.2643447 0.3692323 -0.2643447 -0.4573251 -0.2131763 -0.2304506 0.1330507 -0.8293188 11 Pd -0.4289008 -0.0000000 -0.0000000 0.0000000 0.1773591 0.3112433 -0.0000000 0.0215382 0.0387557 12 Pd 0.0257941 0.2625183 -0.2695446 0.2625183 -0.2773359 -0.1556216 -0.0186526 -0.0107691 0.0387557 13 Pd 0.0257941 -0.2625183 0.2695446 -0.2625183 -0.2773359 -0.1556216 0.0186526 -0.0107691 0.0387557 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000016 (xzz) 0.00000016 (xzz) 0.00000016 (xzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 315, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/55) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 55 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 2.174 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.550 ( 0.000 0.000 0.000) 0.000 6.874 ( 0.000 0.000 0.000) 0.000 6.874 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.996 ( 0.000 0.000 0.000) 0.000 7.996 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000 8.783 ( 0.000 0.000 0.000) 0.000 8.783 ( 0.000 0.000 0.000) 0.000 8.923 ( 0.000 0.000 0.000) 0.000 9.299 ( 0.000 0.000 0.000) 0.000 9.444 ( 0.000 0.000 0.000) 0.000 9.444 ( 0.000 0.000 0.000) 0.000 9.628 ( 0.000 0.000 0.000) 0.000 9.628 ( 0.000 0.000 0.000) 0.000 9.694 ( 0.000 0.000 0.000) 0.000 11.879 ( 0.000 0.000 0.000) 0.000 11.938 ( 0.000 0.000 0.000) 0.000 14.042 ( 0.000 0.000 0.000) 0.000 14.042 ( 0.000 0.000 0.000) 0.000 14.237 ( 0.000 0.000 0.000) 0.000 14.237 ( 0.000 0.000 0.000) 0.000 20.849 ( 0.000 0.000 0.000) 0.000 21.043 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/55) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 11.901 6.871 3.000) 14.066 0.334 ( 13.925 8.040 3.977) 16.564 0.521 ( 20.735 11.971 -4.191) 24.306 2.144 ( -2.453 -1.416 2.318) 3.660 2.162 ( -1.153 -0.666 -2.285) 2.645 2.363 ( -4.114 -2.375 -0.028) 4.751 2.697 ( 2.202 1.271 2.605) 3.640 2.702 ( 2.343 1.353 -2.707) 3.827 3.170 ( -2.717 -1.569 -0.537) 3.183 3.173 ( -2.752 -1.589 0.630) 3.240 3.599 ( -1.398 -0.807 -0.266) 1.636 4.098 ( -8.303 -4.794 0.082) 9.588 4.114 ( -7.042 -4.066 0.174) 8.134 5.426 ( 0.785 0.453 -1.168) 1.478 5.480 ( 6.213 3.587 0.360) 7.183 5.615 ( 6.091 3.517 1.228) 7.140 6.815 ( -4.681 -2.703 0.024) 5.406 6.963 ( -2.110 -1.218 -2.086) 3.207 7.168 ( -2.603 -1.503 1.764) 3.485 8.031 ( 2.607 1.505 0.140) 3.014 8.039 ( 3.274 1.890 -0.051) 3.781 8.191 ( 3.445 1.989 -0.008) 3.977 8.782 ( -0.009 -0.005 -0.066) 0.067 8.844 ( 0.723 0.417 0.709) 1.095 8.920 ( -0.163 -0.094 -0.627) 0.655 9.286 ( -1.103 -0.637 0.031) 1.274 9.423 ( -1.816 -1.048 0.035) 2.097 9.458 ( 1.018 0.588 0.133) 1.183 9.626 ( -0.200 -0.115 -0.025) 0.232 9.644 ( 1.037 0.599 -0.286) 1.231 9.686 ( -0.538 -0.310 -0.002) 0.621 11.878 ( 0.002 0.001 0.003) 0.004 11.933 ( -0.322 -0.186 -0.003) 0.372 14.041 ( -0.094 -0.055 0.024) 0.112 14.041 ( -0.089 -0.051 0.290) 0.307 14.226 ( -0.846 -0.488 0.079) 0.980 14.305 ( 0.140 0.081 -0.394) 0.426 20.851 ( 0.216 0.124 -0.045) 0.253 21.031 ( -0.949 -0.548 0.028) 1.096 ======================= Grid point 2 (3/55) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 12.452 7.189 1.726) 14.482 0.675 ( 13.945 8.051 4.199) 16.641 0.986 ( 16.835 9.720 -3.983) 19.843 2.053 ( -5.092 -2.940 2.603) 6.430 2.131 ( -1.183 -0.683 -2.619) 2.954 2.253 ( -4.249 -2.453 0.365) 4.920 2.760 ( 2.678 1.546 2.531) 3.996 2.762 ( 2.330 1.345 -3.199) 4.180 3.070 ( -5.382 -3.108 -1.063) 6.305 3.074 ( -5.167 -2.983 1.385) 6.125 3.544 ( -3.451 -1.992 -1.719) 4.340 3.868 ( -9.128 -5.270 1.496) 10.645 3.918 ( -8.008 -4.623 0.336) 9.252 5.421 ( -0.738 -0.426 -2.456) 2.600 5.675 ( 9.293 5.365 0.639) 10.750 5.826 ( 10.243 5.914 2.893) 12.177 6.661 ( -7.708 -4.450 -0.109) 8.901 6.873 ( -5.517 -3.185 -3.148) 7.106 7.108 ( -1.866 -1.077 2.275) 3.133 8.103 ( 2.935 1.694 0.030) 3.389 8.138 ( 4.491 2.593 -0.044) 5.186 8.292 ( 4.166 2.405 -0.008) 4.810 8.795 ( 1.463 0.845 -0.152) 1.697 8.862 ( 0.476 0.275 1.505) 1.602 8.926 ( 0.988 0.570 -1.484) 1.872 9.248 ( -1.958 -1.131 0.255) 2.275 9.350 ( -4.269 -2.465 0.076) 4.930 9.481 ( 0.661 0.382 0.361) 0.844 9.620 ( -0.226 -0.130 -0.016) 0.261 9.674 ( -0.396 -0.229 -0.015) 0.457 9.683 ( 2.008 1.159 -0.600) 2.395 11.879 ( 0.075 0.044 0.017) 0.089 11.923 ( -0.528 -0.305 -0.019) 0.609 14.038 ( -0.135 -0.078 0.397) 0.427 14.038 ( -0.097 -0.056 0.100) 0.150 14.199 ( -1.236 -0.713 0.050) 1.428 14.310 ( 0.200 0.116 -0.542) 0.590 20.860 ( 0.499 0.288 -0.199) 0.610 21.000 ( -1.512 -0.873 0.175) 1.755 ======================= Grid point 3 (4/55) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 10.286 5.939 0.455) 11.886 0.992 ( 11.422 6.594 3.780) 13.720 1.296 ( 7.685 4.437 -3.407) 9.506 1.908 ( -6.148 -3.550 1.649) 7.288 2.120 ( 0.655 0.378 -1.621) 1.788 2.176 ( -2.077 -1.199 0.593) 2.471 2.808 ( 1.389 0.802 -1.569) 2.244 2.816 ( 1.691 0.977 -0.194) 1.963 2.929 ( -5.363 -3.096 -1.425) 6.354 2.941 ( -5.147 -2.972 2.646) 6.506 3.420 ( -5.937 -3.428 -2.154) 7.186 3.715 ( -3.214 -1.856 1.962) 4.198 3.763 ( -4.383 -2.531 0.318) 5.071 5.404 ( -0.597 -0.345 -1.759) 1.889 5.913 ( 9.933 5.735 0.730) 11.493 6.076 ( 9.645 5.569 3.020) 11.540 6.454 ( -8.991 -5.191 -0.361) 10.389 6.708 ( -7.315 -4.223 -2.723) 8.874 7.082 ( -0.432 -0.249 1.187) 1.287 8.160 ( 1.622 0.936 -0.102) 1.875 8.245 ( 4.091 2.362 -0.045) 4.724 8.358 ( 0.834 0.482 0.045) 0.964 8.864 ( -0.138 -0.080 0.906) 0.920 8.871 ( 4.900 2.829 -0.234) 5.663 8.969 ( 2.138 1.234 -1.094) 2.700 9.195 ( -2.192 -1.266 0.492) 2.579 9.219 ( -6.235 -3.600 0.144) 7.201 9.490 ( 0.180 0.104 0.251) 0.326 9.616 ( -0.098 -0.057 -0.003) 0.114 9.667 ( -0.132 -0.076 -0.018) 0.154 9.730 ( 1.604 0.926 -0.462) 1.908 11.883 ( 0.198 0.114 0.036) 0.231 11.910 ( -0.517 -0.299 -0.037) 0.598 14.035 ( -0.102 -0.059 0.272) 0.296 14.037 ( -0.027 -0.016 0.136) 0.140 14.172 ( -0.917 -0.530 -0.026) 1.060 14.314 ( 0.143 0.082 -0.373) 0.408 20.875 ( 0.736 0.425 -0.361) 0.923 20.962 ( -1.435 -0.828 0.344) 1.692 ======================= Grid point 4 (5/55) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 -0.000) 0.000 1.816 ( 0.000 0.000 -0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 -0.000) 0.000 2.832 ( -0.000 -0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 -0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 5.396 ( 0.000 0.000 -0.000) 0.000 6.094 ( 0.000 0.000 -0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.587 ( 0.000 0.000 -0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 8.180 ( 0.000 0.000 0.000) 0.000 8.316 ( -0.000 -0.000 0.000) 0.000 8.346 ( 0.000 0.000 -0.000) 0.000 8.862 ( 0.000 0.000 0.000) 0.000 8.983 ( -0.000 -0.000 -0.000) 0.000 9.003 ( 0.000 0.000 -0.000) 0.000 9.093 ( 0.000 0.000 -0.000) 0.000 9.161 ( 0.000 0.000 -0.000) 0.000 9.492 ( 0.000 0.000 0.000) 0.000 9.615 ( 0.000 0.000 0.000) 0.000 9.666 ( 0.000 0.000 0.000) 0.000 9.751 ( 0.000 0.000 -0.000) 0.000 11.886 ( 0.000 0.000 0.000) 0.000 11.902 ( 0.000 0.000 -0.000) 0.000 14.034 ( 0.000 0.000 -0.000) 0.000 14.037 ( 0.000 0.000 0.000) 0.000 14.160 ( 0.000 0.000 -0.000) 0.000 14.316 ( 0.000 0.000 0.000) 0.000 20.888 ( 0.000 0.000 -0.000) 0.000 20.941 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/55) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 6.557 11.358 0.000) 13.115 0.607 ( 8.402 14.553 0.000) 16.805 0.871 ( 10.552 18.276 0.000) 21.104 2.102 ( -1.633 -2.829 0.000) 3.266 2.123 ( -1.460 -2.528 0.000) 2.919 2.284 ( -2.627 -4.550 0.000) 5.254 2.735 ( 1.248 2.162 0.000) 2.496 2.754 ( 1.728 2.994 0.000) 3.457 3.092 ( -3.328 -5.765 0.000) 6.657 3.116 ( -2.260 -3.914 0.000) 4.519 3.569 ( -1.097 -1.900 0.000) 2.194 3.925 ( -6.089 -10.546 0.000) 12.177 3.970 ( -4.859 -8.416 0.000) 9.718 5.493 ( 0.963 1.668 0.000) 1.926 5.521 ( 2.731 4.731 0.000) 5.463 5.790 ( 6.717 11.633 0.000) 13.433 6.696 ( -4.664 -8.079 0.000) 9.329 6.933 ( -1.259 -2.181 0.000) 2.518 7.107 ( -2.168 -3.755 0.000) 4.335 8.084 ( 1.955 3.386 0.000) 3.910 8.110 ( 2.408 4.171 0.000) 4.816 8.264 ( 2.535 4.390 0.000) 5.069 8.784 ( 0.266 0.461 0.000) 0.532 8.862 ( 0.695 1.204 0.000) 1.390 8.919 ( 0.138 0.239 0.000) 0.276 9.258 ( -1.130 -1.957 0.000) 2.260 9.394 ( -1.143 -1.979 0.000) 2.285 9.453 ( -0.610 -1.057 0.000) 1.221 9.643 ( 0.843 1.461 0.000) 1.687 9.647 ( -0.121 -0.210 0.000) 0.242 9.684 ( 0.253 0.438 0.000) 0.506 11.879 ( 0.025 0.044 0.000) 0.051 11.926 ( -0.283 -0.491 0.000) 0.567 14.032 ( -0.343 -0.595 0.000) 0.687 14.047 ( 0.208 0.361 0.000) 0.417 14.209 ( -0.627 -1.086 0.000) 1.254 14.307 ( 0.043 0.075 0.000) 0.086 20.857 ( 0.239 0.413 0.000) 0.477 21.009 ( -0.820 -1.421 0.000) 1.640 ======================= Grid point 11 (7/55) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 10.493 8.530 0.380) 13.528 0.910 ( 8.676 12.074 2.456) 15.069 1.204 ( 8.448 8.868 -2.164) 12.438 2.005 ( -6.016 -1.285 1.735) 6.392 2.098 ( 1.536 -1.536 -1.750) 2.789 2.194 ( -2.375 -2.992 0.328) 3.834 2.777 ( 1.480 0.532 -0.335) 1.608 2.815 ( 1.440 2.651 -0.493) 3.057 2.942 ( -4.423 -7.451 0.301) 8.670 3.015 ( -4.134 -3.443 0.209) 5.384 3.509 ( -4.838 -0.963 -1.799) 5.251 3.713 ( -3.728 -9.014 1.694) 9.900 3.803 ( -4.522 -5.764 0.193) 7.329 5.479 ( -4.237 5.276 -2.042) 7.068 5.702 ( 11.995 -0.334 1.717) 12.122 6.053 ( 7.086 13.013 1.274) 14.872 6.496 ( -6.163 -10.202 -0.306) 11.923 6.843 ( -7.382 -0.301 -1.973) 7.647 7.046 ( 0.834 -4.593 1.383) 4.869 8.156 ( 1.553 3.219 -0.052) 3.574 8.202 ( 3.420 3.130 -0.013) 4.636 8.346 ( 1.773 2.136 0.014) 2.776 8.812 ( 2.150 0.818 0.003) 2.300 8.885 ( 0.171 1.736 0.725) 1.889 8.946 ( 1.922 1.708 -0.908) 2.727 9.205 ( -1.833 -2.777 0.219) 3.335 9.317 ( -5.790 -0.582 0.114) 5.821 9.437 ( 2.081 -4.172 0.098) 4.663 9.630 ( -0.905 0.130 0.086) 0.919 9.680 ( 0.251 1.610 0.053) 1.630 9.708 ( 1.609 0.936 -0.406) 1.905 11.881 ( 0.120 0.121 0.017) 0.171 11.914 ( -0.421 -0.496 -0.018) 0.651 14.018 ( -0.125 -1.128 0.119) 1.142 14.057 ( 0.041 1.135 0.143) 1.145 14.183 ( -0.973 -0.837 0.006) 1.284 14.309 ( 0.207 -0.205 -0.264) 0.393 20.869 ( 0.522 0.590 -0.176) 0.808 20.975 ( -1.186 -1.413 0.165) 1.852 ======================= Grid point 12 (8/55) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 7.036 6.435 -0.897) 9.577 1.123 ( 3.098 3.925 3.477) 6.091 1.337 ( 2.755 -0.735 -2.382) 3.716 1.885 ( -5.652 1.171 0.714) 5.817 2.126 ( 1.184 -2.395 -0.223) 2.681 2.162 ( 0.150 2.978 -0.193) 2.988 2.771 ( 0.214 -4.953 -0.155) 4.960 2.832 ( -0.484 -0.053 -1.974) 2.033 2.867 ( 0.809 1.097 1.545) 2.060 2.914 ( -3.408 -1.381 0.353) 3.694 3.385 ( -5.423 0.122 -1.069) 5.529 3.636 ( 2.057 -5.080 1.062) 5.583 3.700 ( -1.219 -3.406 0.055) 3.618 5.463 ( -3.740 5.637 -0.882) 6.822 5.916 ( 11.661 -2.842 1.106) 12.054 6.268 ( -1.971 -2.701 0.385) 3.366 6.303 ( 0.683 4.551 0.330) 4.614 6.687 ( -8.399 1.304 -1.451) 8.623 7.031 ( 2.372 -4.466 0.552) 5.087 8.198 ( -0.317 2.507 -0.067) 2.528 8.293 ( 3.207 2.070 -0.019) 3.817 8.357 ( -1.177 -0.768 0.039) 1.406 8.850 ( 0.945 -0.283 0.227) 1.012 8.929 ( 2.838 0.455 -0.102) 2.876 9.019 ( 2.230 4.475 -0.459) 5.021 9.138 ( -2.634 -2.230 0.174) 3.456 9.196 ( -5.486 -0.136 0.269) 5.494 9.436 ( 2.695 -4.583 0.030) 5.317 9.620 ( -0.408 0.187 0.022) 0.450 9.691 ( -0.849 1.897 0.051) 2.078 9.742 ( 1.015 0.190 -0.214) 1.054 11.886 ( 0.170 0.157 0.024) 0.232 11.902 ( -0.272 -0.352 -0.025) 0.446 14.007 ( 0.402 -1.301 0.066) 1.363 14.069 ( -0.552 1.792 0.101) 1.877 14.161 ( -0.448 -0.571 -0.025) 0.726 14.310 ( 0.292 -0.433 -0.138) 0.540 20.886 ( 0.492 0.597 -0.229) 0.806 20.942 ( -0.716 -1.013 0.223) 1.260 ======================= Grid point 19 (9/55) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 6.094 10.555 0.000) 12.188 1.134 ( 4.622 8.005 0.000) 9.243 1.292 ( -0.301 -0.521 0.000) 0.601 1.972 ( -1.345 -2.329 0.000) 2.689 2.081 ( -1.167 -2.021 0.000) 2.334 2.179 ( 2.174 3.765 0.000) 4.348 2.741 ( -2.592 -4.490 0.000) 5.184 2.839 ( -0.361 -0.626 0.000) 0.723 2.864 ( 1.011 1.751 0.000) 2.021 2.938 ( -2.032 -3.520 0.000) 4.065 3.504 ( -0.578 -1.001 0.000) 1.156 3.524 ( -3.782 -6.551 0.000) 7.564 3.692 ( -2.548 -4.413 0.000) 5.096 5.594 ( 2.085 3.612 0.000) 4.171 5.724 ( 2.297 3.979 0.000) 4.595 6.269 ( -6.103 -10.571 0.000) 12.207 6.321 ( 6.739 11.673 0.000) 13.479 6.823 ( -1.575 -2.729 0.000) 3.151 6.940 ( -2.350 -4.070 0.000) 4.700 8.227 ( 1.740 3.014 0.000) 3.480 8.262 ( 1.545 2.676 0.000) 3.090 8.364 ( -0.332 -0.574 0.000) 0.663 8.836 ( 0.848 1.469 0.000) 1.696 8.907 ( 0.100 0.173 0.000) 0.200 9.022 ( 3.074 5.324 0.000) 6.148 9.145 ( -1.491 -2.582 0.000) 2.981 9.311 ( -1.120 -1.939 0.000) 2.239 9.328 ( -2.391 -4.141 0.000) 4.781 9.626 ( -0.126 -0.218 0.000) 0.251 9.721 ( 0.772 1.336 0.000) 1.543 9.722 ( 0.429 0.743 0.000) 0.857 11.885 ( 0.135 0.233 0.000) 0.269 11.903 ( -0.290 -0.503 0.000) 0.581 13.996 ( -0.478 -0.829 0.000) 0.957 14.085 ( 0.835 1.447 0.000) 1.671 14.163 ( -0.643 -1.113 0.000) 1.285 14.303 ( -0.137 -0.237 0.000) 0.274 20.885 ( 0.501 0.868 0.000) 1.003 20.944 ( -0.836 -1.447 0.000) 1.671 ======================= Grid point 20 (10/55) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -2.796 4.842 0.000) 5.591 1.149 ( -1.212 2.099 -0.000) 2.424 1.279 ( 2.790 -4.833 0.000) 5.581 1.939 ( -2.086 3.613 -0.000) 4.172 2.047 ( 2.499 -4.328 -0.000) 4.997 2.249 ( -1.848 3.201 0.000) 3.697 2.682 ( 1.391 -2.409 0.000) 2.781 2.846 ( -0.565 0.978 -0.000) 1.130 2.881 ( 0.648 -1.122 0.000) 1.296 2.894 ( -0.276 0.478 0.000) 0.552 3.421 ( -1.824 3.159 0.000) 3.648 3.521 ( 3.105 -5.378 -0.000) 6.210 3.639 ( 1.048 -1.815 -0.000) 2.096 5.619 ( -4.861 8.419 0.000) 9.722 5.814 ( 3.951 -6.843 -0.000) 7.901 6.122 ( 2.379 -4.121 0.000) 4.758 6.479 ( -2.897 5.017 -0.000) 5.793 6.752 ( -2.879 4.987 0.000) 5.759 6.906 ( 3.942 -6.827 -0.000) 7.883 8.258 ( -1.700 2.944 -0.000) 3.400 8.324 ( 0.620 -1.074 0.000) 1.240 8.326 ( 0.165 -0.286 -0.000) 0.330 8.859 ( -0.607 1.051 0.000) 1.213 8.904 ( 1.073 -1.858 0.000) 2.145 9.113 ( 0.196 -0.340 0.000) 0.393 9.123 ( -2.026 3.509 -0.000) 4.052 9.213 ( -1.519 2.631 0.000) 3.038 9.320 ( 3.450 -5.975 -0.000) 6.899 9.624 ( -0.099 0.172 -0.000) 0.198 9.725 ( -0.651 1.128 0.000) 1.303 9.740 ( 0.193 -0.334 -0.000) 0.385 11.889 ( -0.094 0.163 -0.000) 0.188 11.896 ( 0.143 -0.247 0.000) 0.285 13.986 ( 0.300 -0.520 0.000) 0.600 14.107 ( -0.917 1.589 0.000) 1.834 14.145 ( 0.557 -0.964 -0.000) 1.114 14.301 ( 0.182 -0.315 -0.000) 0.364 20.900 ( -0.354 0.613 0.000) 0.708 20.922 ( 0.456 -0.789 -0.000) 0.911 ======================= Grid point 73 (11/55) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.000 0.000 16.569) 16.569 0.349 ( 0.000 -0.000 16.569) 16.569 0.561 ( 0.000 0.000 26.554) 26.554 2.173 ( 0.000 0.000 -0.089) 0.089 2.173 ( 0.000 -0.000 -0.089) 0.089 2.422 ( 0.000 0.000 0.175) 0.175 2.570 ( 0.000 0.000 -8.357) 8.357 2.570 ( 0.000 -0.000 -8.357) 8.357 3.260 ( 0.000 0.000 4.479) 4.479 3.260 ( 0.000 -0.000 4.479) 4.479 3.639 ( 0.000 0.000 0.867) 0.867 4.212 ( 0.000 0.000 0.233) 0.233 4.212 ( 0.000 -0.000 0.233) 0.233 5.388 ( 0.000 0.000 -0.956) 0.956 5.388 ( 0.000 -0.000 -0.956) 0.956 5.520 ( 0.000 0.000 -2.783) 2.783 6.887 ( 0.000 0.000 1.165) 1.165 6.887 ( 0.000 0.000 1.165) 1.165 7.377 ( 0.000 0.000 -1.542) 1.542 7.998 ( -0.000 0.000 0.186) 0.186 7.998 ( 0.000 -0.000 0.186) 0.186 8.147 ( 0.000 0.000 0.031) 0.031 8.782 ( -0.000 0.000 -0.128) 0.128 8.782 ( 0.000 -0.000 -0.128) 0.128 9.040 ( 0.000 -0.000 -0.499) 0.499 9.304 ( 0.000 0.000 0.414) 0.414 9.441 ( 0.000 0.000 -0.244) 0.244 9.441 ( 0.000 -0.000 -0.244) 0.244 9.625 ( -0.000 0.000 -0.254) 0.254 9.625 ( 0.000 -0.000 -0.254) 0.254 9.698 ( 0.000 -0.000 0.416) 0.416 11.884 ( 0.000 0.000 0.023) 0.023 11.945 ( 0.000 0.000 0.674) 0.674 14.040 ( 0.000 0.000 -0.248) 0.248 14.040 ( 0.000 -0.000 -0.248) 0.248 14.241 ( 0.000 0.000 0.363) 0.363 14.241 ( 0.000 -0.000 0.363) 0.363 21.040 ( 0.000 -0.000 -0.283) 0.283 21.869 ( 0.000 0.000 -0.449) 0.449 ======================= Grid point 74 (12/55) ======================= q-point: ( 0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 10.513 6.070 10.233) 15.877 0.479 ( 7.893 4.557 13.009) 15.884 0.748 ( 11.676 6.741 18.193) 22.644 2.119 ( -1.982 -1.144 -1.698) 2.850 2.187 ( -1.409 -0.814 1.935) 2.528 2.363 ( -4.107 -2.371 -0.094) 4.743 2.554 ( 0.892 0.515 -10.381) 10.432 2.643 ( 3.140 1.813 -6.791) 7.699 3.213 ( -3.394 -1.960 3.643) 5.351 3.239 ( -2.216 -1.279 4.825) 5.461 3.603 ( -2.693 -1.555 0.474) 3.146 4.100 ( -7.986 -4.611 0.160) 9.223 4.125 ( -6.443 -3.720 0.746) 7.477 5.395 ( -0.160 -0.092 -1.919) 1.928 5.477 ( 6.551 3.782 -0.600) 7.589 5.626 ( 8.624 4.979 -0.152) 9.959 6.828 ( -4.674 -2.699 1.241) 5.538 6.888 ( -1.174 -0.678 -1.605) 2.101 7.250 ( -6.284 -3.628 1.898) 7.500 8.034 ( 2.615 1.510 0.136) 3.023 8.040 ( 3.273 1.890 0.163) 3.783 8.191 ( 3.389 1.956 -0.026) 3.913 8.781 ( 0.043 0.025 -0.044) 0.067 8.811 ( 1.840 1.062 -1.285) 2.483 8.976 ( -2.906 -1.678 2.109) 3.963 9.289 ( -1.100 -0.635 0.278) 1.300 9.422 ( -1.729 -0.998 -0.144) 2.001 9.467 ( 1.263 0.729 0.185) 1.471 9.622 ( -0.232 -0.134 -0.307) 0.408 9.634 ( 0.697 0.403 -0.611) 1.011 9.690 ( -0.591 -0.341 0.357) 0.771 11.882 ( -0.055 -0.032 0.166) 0.178 11.939 ( -0.418 -0.241 0.597) 0.768 14.039 ( -0.045 -0.026 -0.220) 0.227 14.043 ( 0.106 0.061 -0.266) 0.293 14.232 ( -0.792 -0.457 0.451) 1.020 14.269 ( 1.270 0.733 -1.336) 1.984 21.020 ( -1.530 -0.883 -0.203) 1.778 21.349 ( -20.703 -11.953 24.807) 34.450 ======================= Grid point 75 (13/55) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 10.171 5.873 9.176) 14.904 0.753 ( 13.823 7.981 4.003) 16.456 1.046 ( 11.708 6.760 8.143) 15.783 2.084 ( -0.730 -0.421 -1.650) 1.853 2.100 ( -5.537 -3.197 1.845) 6.655 2.255 ( -4.267 -2.464 -0.235) 4.933 2.600 ( 2.588 1.494 -10.801) 11.207 2.712 ( 2.487 1.436 -5.982) 6.635 3.094 ( -6.209 -3.584 2.257) 7.516 3.151 ( -4.939 -2.852 4.754) 7.425 3.509 ( -5.162 -2.980 -1.447) 6.134 3.889 ( -8.189 -4.728 0.436) 9.466 3.950 ( -6.967 -4.022 2.418) 8.400 5.393 ( 0.268 0.155 -0.298) 0.430 5.680 ( 9.608 5.547 -0.131) 11.095 5.882 ( 11.479 6.627 2.436) 13.477 6.672 ( -7.860 -4.538 1.222) 9.158 6.808 ( -5.240 -3.025 -2.475) 6.537 7.137 ( -3.097 -1.788 0.363) 3.595 8.105 ( 2.865 1.654 0.117) 3.310 8.139 ( 4.513 2.605 0.200) 5.215 8.291 ( 4.148 2.395 -0.144) 4.792 8.795 ( 1.522 0.879 0.195) 1.768 8.860 ( 2.004 1.157 -1.272) 2.641 8.927 ( -1.188 -0.686 0.970) 1.680 9.254 ( -1.769 -1.021 0.319) 2.068 9.351 ( -4.148 -2.395 0.060) 4.790 9.486 ( 0.245 0.142 -0.039) 0.286 9.616 ( -0.236 -0.136 -0.365) 0.456 9.664 ( 1.753 1.012 -1.153) 2.330 9.676 ( -0.471 -0.272 0.210) 0.582 11.882 ( 0.042 0.024 0.170) 0.177 11.926 ( -0.582 -0.336 0.417) 0.790 14.038 ( 0.016 0.010 -0.103) 0.105 14.041 ( -0.227 -0.131 -0.247) 0.360 14.205 ( -1.281 -0.740 0.492) 1.559 14.292 ( 0.741 0.428 -0.805) 1.175 20.969 ( -2.496 -1.441 2.148) 3.594 21.059 ( -5.813 -3.356 11.090) 12.963 ======================= Grid point 76 (14/55) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 9.328 5.386 7.101) 12.901 1.062 ( 10.767 6.216 1.819) 12.565 1.261 ( 5.020 2.899 0.366) 5.809 1.939 ( -7.069 -4.081 1.383) 8.279 2.096 ( 1.936 1.118 -0.517) 2.295 2.169 ( -2.681 -1.548 -1.391) 3.394 2.665 ( 2.491 1.438 -10.045) 10.448 2.765 ( 1.949 1.125 -3.873) 4.479 2.939 ( -5.500 -3.175 0.976) 6.425 3.014 ( -5.842 -3.373 3.300) 7.510 3.365 ( -5.761 -3.326 -2.526) 7.115 3.740 ( -4.015 -2.318 0.295) 4.645 3.818 ( -3.637 -2.100 4.415) 6.093 5.410 ( 1.079 0.623 2.289) 2.606 5.924 ( 10.046 5.800 0.302) 11.604 6.149 ( 9.654 5.573 3.941) 11.823 6.461 ( -9.203 -5.313 1.008) 10.675 6.652 ( -6.843 -3.951 -2.671) 8.341 7.087 ( -1.313 -0.758 -0.673) 1.659 8.161 ( 1.663 0.960 0.189) 1.929 8.246 ( 4.051 2.339 0.187) 4.681 8.358 ( 0.949 0.548 -0.074) 1.098 8.872 ( 4.887 2.821 0.315) 5.652 8.875 ( -0.660 -0.381 0.138) 0.775 8.943 ( 2.351 1.357 -1.232) 2.981 9.204 ( -2.227 -1.286 0.358) 2.596 9.223 ( -6.127 -3.537 0.266) 7.080 9.483 ( -0.281 -0.162 -0.943) 0.997 9.612 ( -0.100 -0.058 -0.388) 0.405 9.668 ( -0.164 -0.095 0.083) 0.207 9.710 ( 1.705 0.985 -1.455) 2.448 11.885 ( 0.167 0.097 0.130) 0.233 11.912 ( -0.533 -0.308 0.311) 0.690 14.034 ( -0.327 -0.189 -0.460) 0.595 14.039 ( 0.022 0.013 0.081) 0.085 14.176 ( -0.979 -0.566 0.415) 1.205 14.308 ( 0.570 0.329 -0.116) 0.668 20.919 ( -1.244 -0.718 2.999) 3.326 20.975 ( -2.077 -1.199 1.865) 3.038 ======================= Grid point 77 (15/55) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.133 0.077 7.135) 7.137 1.170 ( -4.386 -2.532 0.340) 5.075 1.341 ( 3.917 2.262 -2.590) 5.212 1.814 ( -1.587 -0.916 -0.230) 1.847 2.130 ( -0.471 -0.272 -2.092) 2.161 2.152 ( 1.350 0.779 1.095) 1.905 2.710 ( 1.099 0.635 -8.793) 8.884 2.814 ( 2.294 1.324 -1.458) 3.023 2.878 ( 1.081 0.624 0.571) 1.372 2.890 ( -3.942 -2.276 1.365) 4.752 3.296 ( 1.370 0.791 -2.853) 3.263 3.678 ( -1.288 -0.744 -0.380) 1.535 3.774 ( -0.084 -0.048 5.432) 5.433 5.441 ( 1.328 0.767 4.053) 4.334 6.093 ( -1.315 -0.759 -0.044) 1.519 6.248 ( -4.182 -2.414 2.200) 5.306 6.298 ( 1.021 0.589 1.240) 1.711 6.581 ( 3.818 2.204 -0.662) 4.458 7.062 ( -0.822 -0.474 -1.432) 1.718 8.184 ( 0.124 0.072 0.322) 0.353 8.317 ( 0.182 0.105 0.066) 0.220 8.347 ( -0.193 -0.111 0.137) 0.261 8.858 ( -0.616 -0.356 -0.317) 0.779 8.987 ( 0.576 0.332 0.432) 0.793 8.993 ( 0.992 0.573 -0.887) 1.449 9.096 ( -0.494 -0.285 0.257) 0.626 9.161 ( -0.659 -0.380 -0.001) 0.761 9.478 ( -0.162 -0.093 -1.393) 1.406 9.611 ( 0.001 0.001 -0.391) 0.391 9.666 ( 0.016 0.009 0.048) 0.052 9.736 ( 0.349 0.202 -1.378) 1.436 11.888 ( -0.035 -0.020 0.106) 0.114 11.905 ( 0.037 0.021 0.282) 0.285 14.027 ( -0.175 -0.101 -0.631) 0.662 14.038 ( -0.134 -0.077 0.111) 0.190 14.164 ( 0.046 0.026 0.372) 0.376 14.318 ( 0.259 0.150 0.259) 0.396 20.913 ( 0.625 0.361 2.174) 2.291 20.942 ( -0.617 -0.356 0.087) 0.718 ======================= Grid point 79 (16/55) ======================= q-point: (-0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -10.517 -6.072 7.375) 14.208 0.952 ( -11.618 -6.707 -0.280) 13.418 1.357 ( -4.121 -2.379 1.907) 5.126 1.878 ( 5.341 3.084 -1.302) 6.303 2.151 ( -0.268 -0.155 1.277) 1.314 2.151 ( 2.322 1.341 -1.800) 3.230 2.723 ( -0.010 -0.006 -7.909) 7.909 2.758 ( -5.123 -2.958 -4.265) 7.293 2.946 ( 6.197 3.578 1.979) 7.424 2.977 ( 6.206 3.583 1.731) 7.372 3.429 ( 7.964 4.598 -1.168) 9.270 3.679 ( 1.966 1.135 -1.280) 2.606 3.814 ( 3.516 2.030 4.850) 6.325 5.470 ( 0.991 0.572 4.383) 4.530 5.899 ( -10.158 -5.865 -0.549) 11.743 6.039 ( -10.682 -6.167 -0.575) 12.348 6.472 ( 8.888 5.131 1.365) 10.353 6.750 ( 7.829 4.520 1.286) 9.131 7.046 ( -0.370 -0.214 -2.106) 2.149 8.165 ( -1.666 -0.962 0.350) 1.955 8.248 ( -4.068 -2.349 0.258) 4.704 8.357 ( -0.883 -0.510 -0.133) 1.028 8.846 ( -0.451 -0.260 -0.769) 0.928 8.880 ( -4.930 -2.846 0.607) 5.725 8.980 ( -1.466 -0.846 -0.057) 1.693 9.187 ( 2.251 1.299 -0.307) 2.617 9.218 ( 6.224 3.593 0.079) 7.187 9.476 ( -0.021 -0.012 -1.148) 1.148 9.612 ( 0.111 0.064 -0.382) 0.403 9.669 ( 0.177 0.102 0.104) 0.229 9.725 ( -1.236 -0.714 -0.976) 1.729 11.884 ( -0.161 -0.093 0.142) 0.234 11.913 ( 0.528 0.305 0.301) 0.680 14.026 ( 0.079 0.045 -0.588) 0.595 14.035 ( -0.084 -0.049 -0.077) 0.124 14.177 ( 0.923 0.533 0.436) 1.152 14.319 ( -0.201 -0.116 0.166) 0.285 20.935 ( 0.960 0.554 3.017) 3.214 20.960 ( 2.372 1.369 1.841) 3.300 ======================= Grid point 80 (17/55) ======================= q-point: (-0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -11.926 -6.885 3.190) 14.135 0.658 ( -11.619 -6.708 8.675) 15.977 1.141 ( -12.729 -7.349 9.335) 17.412 2.006 ( 4.609 2.661 -2.033) 5.697 2.172 ( 1.728 0.997 1.168) 2.311 2.244 ( 5.003 2.888 -0.594) 5.807 2.633 ( -4.702 -2.715 -8.054) 9.713 2.704 ( -1.623 -0.937 -7.291) 7.528 3.100 ( 5.867 3.388 2.781) 7.324 3.133 ( 5.778 3.336 3.642) 7.601 3.568 ( 2.741 1.583 0.603) 3.222 3.835 ( 10.561 6.098 -1.630) 12.304 3.945 ( 6.999 4.041 2.824) 8.561 5.484 ( -0.016 -0.009 3.391) 3.391 5.657 ( -9.334 -5.389 -0.939) 10.819 5.775 ( -10.427 -6.020 -1.879) 12.186 6.676 ( 7.562 4.366 1.299) 8.828 6.903 ( 3.474 2.006 -0.061) 4.012 7.072 ( 3.715 2.145 -0.951) 4.394 8.105 ( -3.087 -1.782 0.208) 3.570 8.141 ( -4.497 -2.596 0.268) 5.199 8.291 ( -4.102 -2.368 -0.137) 4.738 8.800 ( -1.663 -0.960 0.385) 1.959 8.831 ( -0.886 -0.511 -1.181) 1.562 8.955 ( -0.147 -0.085 0.921) 0.937 9.245 ( 2.234 1.290 -0.030) 2.579 9.348 ( 4.226 2.440 -0.043) 4.880 9.474 ( -0.159 -0.092 -0.369) 0.413 9.616 ( 0.263 0.152 -0.336) 0.453 9.676 ( 0.451 0.261 0.225) 0.568 9.683 ( -1.977 -1.141 -0.619) 2.365 11.882 ( -0.023 -0.013 0.177) 0.179 11.927 ( 0.562 0.324 0.411) 0.768 14.031 ( 0.273 0.157 -0.357) 0.476 14.035 ( 0.101 0.058 -0.224) 0.252 14.203 ( 1.173 0.677 0.425) 1.420 14.308 ( -0.788 -0.455 -0.484) 1.030 20.972 ( 2.067 1.193 1.356) 2.745 21.056 ( 6.238 3.602 11.869) 13.884 ======================= Grid point 81 (18/55) ======================= q-point: (-0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( -7.247 -4.184 12.984) 15.447 0.419 ( -6.386 -3.687 12.350) 14.384 0.794 ( -14.491 -8.366 17.393) 24.135 2.102 ( 3.452 1.993 -1.815) 4.380 2.203 ( 0.152 0.088 1.848) 1.856 2.364 ( 4.240 2.448 0.068) 4.896 2.553 ( -1.389 -0.802 -10.175) 10.301 2.645 ( -3.094 -1.786 -7.021) 7.878 3.214 ( 3.331 1.923 3.710) 5.344 3.235 ( 2.536 1.464 4.644) 5.490 3.613 ( 1.549 0.894 0.891) 1.998 4.093 ( 9.007 5.200 -0.416) 10.409 4.122 ( 6.558 3.787 0.936) 7.631 5.451 ( -3.201 -1.848 0.763) 3.774 5.464 ( -6.077 -3.508 -1.094) 7.101 5.574 ( -4.952 -2.859 -2.355) 6.184 6.827 ( 4.624 2.670 1.182) 5.469 6.915 ( -1.343 -0.776 -1.809) 2.383 7.230 ( 8.161 4.712 2.235) 9.684 8.031 ( -2.574 -1.486 0.146) 2.976 8.042 ( -3.297 -1.904 0.233) 3.814 8.191 ( -3.412 -1.970 -0.017) 3.940 8.783 ( -0.145 -0.084 0.038) 0.172 8.804 ( -1.259 -0.727 -1.194) 1.882 8.981 ( 2.364 1.365 1.979) 3.372 9.288 ( 1.250 0.722 0.245) 1.464 9.420 ( 1.777 1.026 -0.195) 2.061 9.463 ( -0.866 -0.500 0.127) 1.008 9.623 ( 0.219 0.126 -0.266) 0.367 9.641 ( -1.302 -0.752 -0.581) 1.611 9.690 ( 0.582 0.336 0.359) 0.762 11.882 ( 0.061 0.035 0.167) 0.181 11.939 ( 0.411 0.237 0.596) 0.762 14.038 ( 0.250 0.144 -0.173) 0.336 14.038 ( 0.117 0.068 -0.253) 0.287 14.229 ( 0.839 0.484 0.356) 1.032 14.278 ( -1.751 -1.011 -1.294) 2.400 21.020 ( 1.549 0.894 -0.234) 1.803 21.349 ( 20.669 11.933 24.826) 34.437 ======================= Grid point 83 (19/55) ======================= q-point: ( 0.12 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 7.301 7.045 9.245) 13.726 0.639 ( 9.869 11.910 5.480) 16.409 1.020 ( 4.941 15.296 11.214) 19.599 2.062 ( 0.461 -3.688 -1.931) 4.189 2.160 ( -3.483 -2.046 1.625) 4.354 2.283 ( -2.462 -4.819 -0.116) 5.413 2.594 ( 1.131 3.630 -9.904) 10.609 2.693 ( 1.440 2.251 -6.729) 7.240 3.127 ( -3.698 -6.254 2.667) 7.740 3.179 ( -2.006 -4.337 4.582) 6.620 3.568 ( -2.911 -1.431 -0.019) 3.244 3.918 ( -4.927 -11.699 -0.735) 12.716 3.996 ( -4.100 -7.517 2.239) 8.851 5.468 ( -4.123 5.987 -1.224) 7.371 5.553 ( 6.890 2.938 1.840) 7.713 5.784 ( 9.644 10.276 -0.429) 14.099 6.710 ( -4.850 -7.929 1.282) 9.383 6.897 ( -3.434 0.624 -2.038) 4.042 7.126 ( -1.054 -6.846 0.821) 6.975 8.086 ( 1.994 3.350 0.177) 3.903 8.112 ( 2.382 4.271 0.199) 4.895 8.263 ( 2.482 4.337 -0.117) 4.998 8.787 ( 0.226 0.681 0.217) 0.749 8.837 ( 1.731 1.293 -1.376) 2.561 8.947 ( -1.299 -0.584 1.369) 1.975 9.260 ( -0.932 -2.111 0.183) 2.315 9.391 ( -1.113 -2.080 -0.251) 2.373 9.458 ( -0.389 -1.457 0.264) 1.531 9.636 ( 1.485 -0.171 -0.631) 1.623 9.645 ( -1.238 1.782 -0.350) 2.197 9.684 ( -0.037 0.117 0.034) 0.128 11.882 ( 0.008 -0.007 0.181) 0.181 11.930 ( -0.325 -0.539 0.455) 0.777 14.031 ( -0.158 -0.772 -0.157) 0.804 14.043 ( 0.431 0.220 -0.295) 0.566 14.214 ( -0.504 -1.105 0.460) 1.299 14.293 ( -0.103 1.090 -0.882) 1.406 20.986 ( -1.334 -2.230 0.922) 2.757 21.104 ( -4.838 -8.425 15.618) 18.393 ======================= Grid point 84 (20/55) ======================= q-point: ( 0.25 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 9.828 5.619 5.988) 12.807 0.951 ( 10.750 9.737 1.946) 14.634 1.242 ( 3.622 8.776 4.645) 10.569 2.028 ( -3.847 -2.815 0.415) 4.785 2.074 ( -0.243 -0.174 -0.383) 0.486 2.193 ( -2.389 -3.126 -0.659) 3.989 2.658 ( 1.266 3.842 -9.406) 10.239 2.737 ( 1.644 0.529 -5.356) 5.628 2.966 ( -4.629 -7.741 0.865) 9.061 3.075 ( -4.164 -4.245 4.104) 7.225 3.470 ( -7.034 -0.627 -1.717) 7.267 3.727 ( -2.046 -9.817 -0.262) 10.031 3.851 ( -3.872 -5.035 3.966) 7.488 5.468 ( -3.003 6.384 0.982) 7.123 5.745 ( 11.207 1.087 2.250) 11.483 6.078 ( 9.302 11.281 1.188) 14.669 6.505 ( -6.645 -10.095 1.120) 12.137 6.799 ( -8.122 0.944 -2.094) 8.440 7.058 ( 0.622 -5.374 -0.201) 5.414 8.157 ( 1.508 3.173 0.118) 3.515 8.205 ( 3.380 3.267 0.313) 4.711 8.344 ( 1.838 2.147 -0.171) 2.832 8.816 ( 2.170 0.894 0.367) 2.376 8.882 ( 1.319 1.038 -0.920) 1.914 8.938 ( 0.293 2.205 0.086) 2.226 9.210 ( -1.599 -3.023 0.227) 3.428 9.318 ( -5.394 -0.675 -0.049) 5.437 9.436 ( 1.693 -4.337 -0.231) 4.661 9.627 ( -0.907 0.069 -0.439) 1.010 9.676 ( 0.736 1.498 -0.466) 1.733 9.693 ( 0.707 0.987 -0.906) 1.515 11.883 ( 0.108 0.090 0.150) 0.206 11.917 ( -0.457 -0.520 0.332) 0.768 14.017 ( -0.081 -1.309 -0.231) 1.331 14.056 ( 0.204 1.044 -0.199) 1.082 14.188 ( -1.034 -0.878 0.472) 1.436 14.302 ( 0.271 0.354 -0.271) 0.522 20.935 ( -1.572 -1.509 3.181) 3.856 20.992 ( -2.020 -2.762 3.853) 5.153 ======================= Grid point 85 (21/55) ======================= q-point: ( 0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 7.492 3.244 3.568) 8.910 1.190 ( 3.781 4.197 1.959) 5.979 1.295 ( 0.195 -0.799 -1.027) 1.316 1.905 ( -6.320 1.098 1.180) 6.522 2.109 ( 1.327 -1.655 -1.262) 2.468 2.160 ( 0.406 2.890 -0.197) 2.925 2.704 ( 0.339 1.039 -8.553) 8.623 2.758 ( 1.917 -1.473 -1.493) 2.842 2.862 ( -0.094 -1.899 -1.558) 2.458 2.955 ( -4.252 -2.772 2.641) 5.722 3.338 ( -5.004 0.629 -2.935) 5.835 3.643 ( 1.134 -6.326 -0.506) 6.446 3.764 ( -0.845 -2.829 5.471) 6.217 5.490 ( -2.212 6.557 3.290) 7.662 5.954 ( 10.361 -2.124 2.425) 10.851 6.282 ( -4.673 -8.920 0.972) 10.117 6.324 ( 3.419 8.889 1.706) 9.675 6.653 ( -7.516 2.673 -1.873) 8.194 7.026 ( 1.541 -4.828 -0.933) 5.153 8.199 ( -0.190 2.516 0.196) 2.531 8.296 ( 3.047 2.148 0.239) 3.736 8.358 ( -1.054 -0.718 0.042) 1.276 8.852 ( 0.665 -0.691 -0.081) 0.962 8.923 ( 2.880 0.140 -0.547) 2.935 9.011 ( 2.423 5.335 -0.265) 5.865 9.140 ( -2.728 -2.565 0.042) 3.745 9.202 ( -5.444 -0.292 0.262) 5.458 9.428 ( 2.397 -4.445 -0.804) 5.114 9.616 ( -0.424 0.137 -0.425) 0.616 9.687 ( -0.782 1.549 -0.432) 1.788 9.725 ( 1.144 0.391 -1.405) 1.854 11.887 ( 0.136 0.139 0.121) 0.229 11.905 ( -0.254 -0.356 0.269) 0.513 14.004 ( 0.340 -1.415 -0.332) 1.493 14.069 ( -0.612 1.741 -0.108) 1.849 14.164 ( -0.463 -0.613 0.350) 0.844 14.310 ( 0.485 -0.148 0.191) 0.542 20.909 ( -0.173 -0.198 1.932) 1.950 20.947 ( -0.839 -1.345 0.450) 1.648 ======================= Grid point 86 (22/55) ======================= q-point: (-0.50 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -10.235 -5.546 4.171) 12.366 1.082 ( -4.375 -0.633 0.578) 4.458 1.362 ( 2.345 -0.506 -0.457) 2.442 1.878 ( -0.151 5.667 -0.008) 5.669 2.113 ( 1.874 -1.340 -1.458) 2.726 2.174 ( -2.337 0.880 0.862) 2.641 2.715 ( 1.327 -0.484 -6.738) 6.884 2.808 ( -0.080 -1.000 -2.506) 2.700 2.823 ( 1.481 -1.957 -1.353) 2.802 2.943 ( 3.564 2.740 2.107) 4.965 3.368 ( 4.605 5.748 -2.464) 7.766 3.613 ( 2.355 -5.322 -1.094) 5.921 3.764 ( 2.767 -0.619 5.629) 6.303 5.519 ( -2.141 6.281 4.276) 7.894 5.916 ( -5.025 -11.201 1.131) 12.329 6.268 ( -8.212 1.274 0.368) 8.318 6.310 ( 6.221 0.605 0.884) 6.312 6.706 ( 4.738 7.923 0.402) 9.240 7.007 ( 1.805 -4.553 -1.642) 5.166 8.201 ( -1.916 1.474 0.287) 2.435 8.296 ( -3.359 -1.675 0.268) 3.764 8.356 ( 1.108 0.611 -0.008) 1.265 8.844 ( -0.421 -0.796 -0.407) 0.988 8.928 ( -1.582 -2.636 -0.194) 3.080 9.025 ( -4.690 0.539 0.123) 4.723 9.134 ( 3.070 0.923 -0.193) 3.212 9.193 ( 2.759 4.745 -0.070) 5.489 9.427 ( 2.458 -4.157 -0.823) 4.899 9.615 ( 0.029 0.387 -0.457) 0.599 9.685 ( -0.983 1.260 -0.449) 1.660 9.732 ( -0.311 -0.599 -1.186) 1.364 11.887 ( -0.216 -0.046 0.130) 0.256 11.905 ( 0.465 0.040 0.261) 0.534 14.002 ( 0.847 -0.989 -0.384) 1.358 14.066 ( -1.439 1.360 -0.184) 1.989 14.165 ( 0.793 0.102 0.376) 0.883 14.314 ( 0.296 -0.475 0.299) 0.634 20.919 ( 0.886 0.042 2.591) 2.739 20.937 ( 0.969 0.063 -0.211) 0.994 ======================= Grid point 87 (23/55) ======================= q-point: (-0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -11.719 -4.490 4.691) 13.398 0.899 ( -13.694 0.068 2.683) 13.955 1.293 ( -8.491 -3.144 4.967) 10.327 1.971 ( 2.924 4.699 -1.427) 5.715 2.125 ( 1.822 -2.241 0.669) 2.965 2.184 ( 3.580 1.258 -0.694) 3.857 2.696 ( -4.957 -2.615 -6.869) 8.865 2.723 ( -0.752 0.164 -6.850) 6.893 2.964 ( 9.622 0.209 1.128) 9.690 3.065 ( 5.674 2.528 3.482) 7.121 3.529 ( 3.268 2.580 0.188) 4.169 3.670 ( 10.506 -0.131 -2.230) 10.740 3.848 ( 6.141 1.018 4.230) 7.526 5.536 ( -2.554 4.274 3.188) 5.912 5.690 ( -6.591 -8.951 0.657) 11.135 6.030 ( -15.348 1.920 -0.875) 15.492 6.515 ( 11.697 0.003 1.483) 11.791 6.865 ( 3.885 3.589 0.146) 5.291 7.013 ( 3.542 -1.376 -1.578) 4.115 8.159 ( -3.604 0.121 0.218) 3.613 8.206 ( -4.461 -1.361 0.334) 4.676 8.344 ( -2.736 -0.468 -0.188) 2.782 8.815 ( -1.426 -1.282 0.248) 1.934 8.867 ( -2.540 0.555 -0.844) 2.733 8.961 ( -1.688 -1.053 0.381) 2.026 9.202 ( 3.417 0.553 -0.079) 3.462 9.314 ( 3.486 4.569 -0.182) 5.750 9.433 ( 2.593 -3.241 -0.332) 4.163 9.624 ( 0.227 0.842 -0.538) 1.025 9.677 ( -0.969 0.205 -0.242) 1.020 9.705 ( -1.400 -1.005 -0.731) 1.872 11.883 ( -0.127 -0.017 0.156) 0.202 11.917 ( 0.674 0.102 0.327) 0.757 14.013 ( 1.054 -0.279 -0.319) 1.136 14.052 ( -1.070 0.662 -0.280) 1.289 14.188 ( 1.202 0.440 0.459) 1.360 14.310 ( -0.179 -0.661 -0.078) 0.689 20.941 ( 1.869 0.029 2.780) 3.350 20.986 ( 3.633 0.927 4.250) 5.668 ======================= Grid point 92 (24/55) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 4.434 9.650 2.231) 10.852 1.121 ( 7.172 5.306 -0.103) 8.922 1.328 ( -3.016 -0.624 2.047) 3.698 1.978 ( 0.701 -1.948 0.692) 2.183 2.078 ( -1.721 -1.351 -0.364) 2.218 2.179 ( 1.607 3.641 -0.219) 3.986 2.704 ( -1.643 -2.870 -5.076) 6.058 2.758 ( 0.111 4.474 -4.238) 6.163 2.836 ( -0.215 -3.331 -2.671) 4.275 2.976 ( -2.504 -4.940 2.728) 6.174 3.472 ( -8.383 -0.081 -2.384) 8.715 3.515 ( 3.441 -8.544 -1.258) 9.296 3.756 ( -2.065 -3.540 5.640) 6.972 5.622 ( -0.286 6.352 2.724) 6.917 5.763 ( 5.563 2.171 3.396) 6.870 6.278 ( -4.558 -8.026 0.844) 9.269 6.326 ( 5.858 8.751 0.559) 10.546 6.811 ( -4.366 -0.859 -1.075) 4.578 6.932 ( -0.387 -5.403 -0.799) 5.475 8.227 ( 1.540 3.005 -0.021) 3.377 8.267 ( 1.647 2.703 0.551) 3.213 8.364 ( -0.222 -0.446 -0.029) 0.499 8.835 ( 0.894 1.083 -0.083) 1.407 8.899 ( 0.097 0.373 -0.741) 0.835 9.024 ( 2.612 5.566 0.166) 6.150 9.143 ( -1.333 -2.873 -0.177) 3.172 9.306 ( -0.100 -2.489 -0.435) 2.529 9.329 ( -3.162 -3.698 0.058) 4.866 9.621 ( -0.106 -0.289 -0.488) 0.577 9.707 ( 1.332 0.614 -1.077) 1.820 9.714 ( -0.480 1.292 -0.906) 1.649 11.886 ( 0.145 0.215 0.143) 0.296 11.906 ( -0.320 -0.518 0.250) 0.658 13.992 ( -0.437 -0.901 -0.350) 1.061 14.083 ( 0.994 1.454 -0.138) 1.767 14.167 ( -0.727 -1.192 0.352) 1.440 14.305 ( -0.180 0.027 0.232) 0.295 20.914 ( -0.656 -0.428 1.976) 2.126 20.943 ( -0.666 -1.852 0.528) 2.038 ======================= Grid point 93 (25/55) ======================= q-point: ( 0.38 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 1.445 5.774 -0.796) 6.005 1.186 ( -8.074 -3.003 2.377) 8.936 1.267 ( 6.098 -1.935 -1.262) 6.521 1.960 ( -2.525 3.421 1.844) 4.634 2.051 ( 2.038 -3.182 0.191) 3.783 2.243 ( -1.501 2.991 -0.569) 3.395 2.658 ( 1.314 -2.292 -2.739) 3.806 2.795 ( -0.100 2.804 -5.455) 6.134 2.846 ( -1.043 -0.764 -2.184) 2.538 2.897 ( 1.276 -2.069 1.418) 2.814 3.386 ( -1.188 3.746 -3.036) 4.966 3.499 ( 2.758 -6.512 -1.955) 7.337 3.716 ( 0.808 -1.358 6.595) 6.782 5.662 ( -3.991 8.902 3.922) 10.515 5.853 ( 2.397 -6.989 3.545) 8.195 6.132 ( 2.837 -3.958 0.999) 4.971 6.481 ( -3.506 4.553 0.226) 5.751 6.742 ( -1.583 5.594 -0.899) 5.883 6.895 ( 3.228 -7.083 -1.035) 7.852 8.259 ( -1.507 2.748 -0.013) 3.134 8.326 ( 0.382 -1.011 0.242) 1.108 8.330 ( 0.202 -0.098 0.413) 0.470 8.854 ( -0.697 0.906 -0.440) 1.225 8.898 ( 1.219 -1.800 -0.565) 2.246 9.109 ( 0.310 -0.316 -0.375) 0.580 9.125 ( -1.916 3.618 0.218) 4.100 9.213 ( -1.818 2.304 -0.007) 2.935 9.317 ( 3.447 -5.740 -0.331) 6.704 9.619 ( -0.085 0.121 -0.541) 0.561 9.714 ( -0.661 0.878 -1.017) 1.498 9.727 ( 0.323 -0.183 -1.244) 1.299 11.891 ( -0.117 0.175 0.148) 0.258 11.898 ( 0.171 -0.267 0.211) 0.381 13.983 ( 0.289 -0.539 -0.377) 0.718 14.106 ( -1.019 1.631 -0.025) 1.924 14.147 ( 0.643 -1.034 0.210) 1.236 14.305 ( 0.192 -0.241 0.400) 0.505 20.910 ( 0.169 0.233 0.909) 0.953 20.923 ( 0.160 -0.799 0.029) 0.815 ======================= Grid point 146 (26/55) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 0.000 11.778) 11.778 0.634 ( 0.000 -0.000 11.778) 11.778 1.015 ( 0.000 0.000 18.556) 18.556 2.174 ( 0.000 0.000 0.291) 0.291 2.174 ( 0.000 0.000 0.291) 0.291 2.395 ( -0.000 0.000 -8.417) 8.417 2.395 ( 0.000 -0.000 -8.417) 8.417 2.426 ( -0.000 0.000 0.218) 0.218 3.339 ( 0.000 0.000 3.164) 3.164 3.339 ( 0.000 0.000 3.164) 3.164 3.662 ( 0.000 0.000 1.300) 1.300 4.214 ( 0.000 0.000 -0.111) 0.111 4.214 ( 0.000 -0.000 -0.111) 0.111 5.370 ( -0.000 0.000 -0.769) 0.769 5.370 ( 0.000 -0.000 -0.769) 0.769 5.454 ( -0.000 0.000 -3.445) 3.445 6.913 ( 0.000 0.000 1.330) 1.330 6.913 ( 0.000 -0.000 1.330) 1.330 7.337 ( 0.000 -0.000 -2.258) 2.258 8.003 ( 0.000 0.000 0.241) 0.241 8.003 ( 0.000 -0.000 0.241) 0.241 8.148 ( 0.000 -0.000 0.041) 0.041 8.779 ( -0.000 0.000 -0.162) 0.162 8.779 ( 0.000 -0.000 -0.162) 0.162 9.032 ( 0.000 -0.000 -0.255) 0.255 9.312 ( 0.000 -0.000 0.268) 0.268 9.435 ( 0.000 0.000 -0.297) 0.297 9.435 ( 0.000 -0.000 -0.297) 0.297 9.619 ( 0.000 0.000 -0.322) 0.322 9.619 ( 0.000 -0.000 -0.322) 0.322 9.708 ( 0.000 -0.000 0.516) 0.516 11.885 ( 0.000 -0.000 0.101) 0.101 11.960 ( 0.000 0.000 0.766) 0.766 14.034 ( 0.000 0.000 -0.283) 0.283 14.034 ( 0.000 -0.000 -0.283) 0.283 14.249 ( 0.000 0.000 0.428) 0.428 14.249 ( 0.000 -0.000 0.428) 0.428 21.033 ( 0.000 -0.000 -0.358) 0.358 21.859 ( 0.000 -0.000 -0.560) 0.560 ======================= Grid point 147 (27/55) ======================= q-point: ( 0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 5.773 3.333 12.663) 14.310 0.717 ( 5.437 3.139 10.113) 11.903 1.071 ( 3.805 2.197 12.895) 13.623 2.104 ( -1.961 -1.132 0.301) 2.285 2.214 ( -2.056 -1.187 0.323) 2.396 2.329 ( -0.470 -0.272 -5.975) 6.000 2.387 ( -2.579 -1.489 -2.493) 3.884 2.487 ( 3.745 2.162 -7.871) 8.981 3.281 ( -4.209 -2.430 2.905) 5.662 3.320 ( -2.352 -1.358 2.850) 3.937 3.617 ( -3.597 -2.077 0.928) 4.256 4.099 ( -8.221 -4.747 -0.363) 9.500 4.138 ( -5.421 -3.130 0.452) 6.276 5.373 ( 0.686 0.396 -0.053) 0.794 5.462 ( 6.789 3.920 -0.752) 7.876 5.600 ( 10.794 6.232 -2.294) 12.673 6.857 ( -4.593 -2.652 1.395) 5.484 6.889 ( -2.262 -1.306 1.037) 2.810 7.249 ( -5.701 -3.291 -1.151) 6.682 8.037 ( 2.537 1.464 0.195) 2.935 8.045 ( 3.295 1.902 0.267) 3.814 8.190 ( 3.283 1.896 -0.028) 3.791 8.780 ( 0.265 0.153 0.011) 0.306 8.796 ( 1.278 0.738 -0.456) 1.545 8.995 ( -2.397 -1.384 0.290) 2.783 9.295 ( -1.172 -0.677 0.295) 1.385 9.418 ( -1.582 -0.913 -0.213) 1.839 9.463 ( 1.445 0.834 -0.471) 1.734 9.615 ( -0.296 -0.171 -0.362) 0.498 9.622 ( 0.275 0.159 -0.609) 0.686 9.698 ( -0.699 -0.403 0.448) 0.923 11.884 ( -0.036 -0.021 0.078) 0.088 11.954 ( -0.509 -0.294 0.761) 0.962 14.034 ( -0.005 -0.003 -0.270) 0.270 14.034 ( -0.023 -0.013 -0.484) 0.484 14.241 ( -0.722 -0.417 0.457) 0.950 14.261 ( 0.902 0.521 0.166) 1.054 21.012 ( -1.555 -0.898 -0.479) 1.858 21.632 ( -14.982 -8.650 6.807) 18.591 ======================= Grid point 148 (28/55) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 8.811 5.087 8.606) 13.326 0.887 ( 8.393 4.846 8.462) 12.866 1.178 ( 4.627 2.672 3.189) 6.223 2.078 ( -0.153 -0.089 0.959) 0.975 2.109 ( -5.427 -3.133 -1.457) 6.433 2.243 ( -5.638 -3.255 -0.898) 6.572 2.412 ( 3.006 1.735 -6.834) 7.665 2.580 ( 4.125 2.382 -6.159) 7.786 3.136 ( -7.442 -4.297 1.857) 8.792 3.219 ( -5.986 -3.456 1.744) 7.128 3.501 ( -5.703 -3.293 0.777) 6.631 3.883 ( -8.345 -4.818 -0.924) 9.680 3.998 ( -5.187 -2.995 2.233) 6.392 5.413 ( 2.414 1.393 2.163) 3.528 5.672 ( 9.960 5.750 -0.537) 11.513 5.903 ( 13.151 7.593 -0.599) 15.197 6.702 ( -7.881 -4.550 1.506) 9.224 6.791 ( -5.812 -3.356 0.718) 6.749 7.126 ( -3.778 -2.181 -1.160) 4.514 8.108 ( 2.929 1.691 0.207) 3.388 8.145 ( 4.542 2.622 0.309) 5.254 8.287 ( 4.061 2.344 -0.181) 4.692 8.801 ( 1.796 1.037 0.399) 2.111 8.837 ( 1.997 1.153 -0.914) 2.481 8.940 ( -1.890 -1.091 0.334) 2.207 9.259 ( -1.792 -1.034 0.170) 2.076 9.352 ( -3.954 -2.283 -0.002) 4.566 9.476 ( -0.412 -0.238 -0.864) 0.986 9.607 ( -0.286 -0.165 -0.449) 0.557 9.642 ( 1.392 0.804 -1.013) 1.900 9.681 ( -0.619 -0.357 0.280) 0.768 11.884 ( 0.034 0.020 0.052) 0.065 11.938 ( -0.728 -0.420 0.641) 1.057 14.030 ( -0.353 -0.204 -0.746) 0.850 14.035 ( 0.145 0.084 -0.197) 0.259 14.216 ( -1.267 -0.732 0.533) 1.557 14.286 ( 1.106 0.638 0.181) 1.289 20.968 ( -1.855 -1.071 -0.682) 2.248 21.284 ( -12.262 -7.079 8.724) 16.630 ======================= Grid point 149 (29/55) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 6.809 3.931 0.441) 7.875 1.107 ( 9.018 5.206 7.887) 13.063 1.258 ( 0.977 0.564 -2.357) 2.613 1.954 ( -7.312 -4.222 -0.161) 8.445 2.109 ( 2.909 1.680 1.612) 3.726 2.121 ( -3.690 -2.130 -3.082) 5.258 2.482 ( 2.571 1.484 -7.432) 8.003 2.692 ( 4.891 2.824 -2.804) 6.305 2.955 ( -6.281 -3.626 0.715) 7.288 3.047 ( -7.385 -4.263 0.057) 8.527 3.350 ( -6.181 -3.569 1.060) 7.216 3.730 ( -4.112 -2.374 -1.004) 4.853 3.907 ( -2.290 -1.322 4.035) 4.824 5.476 ( 2.552 1.474 3.820) 4.825 5.925 ( 10.345 5.973 -0.157) 11.946 6.208 ( 11.254 6.498 1.345) 13.065 6.487 ( -9.338 -5.391 1.503) 10.886 6.620 ( -7.705 -4.449 -0.108) 8.898 7.064 ( -1.670 -0.964 -1.383) 2.373 8.167 ( 1.771 1.022 0.343) 2.073 8.251 ( 3.975 2.295 0.288) 4.599 8.356 ( 1.136 0.656 -0.151) 1.321 8.869 ( -0.210 -0.121 -0.724) 0.763 8.882 ( 4.905 2.832 0.637) 5.699 8.927 ( 1.535 0.886 -0.366) 1.810 9.208 ( -2.351 -1.358 -0.009) 2.715 9.228 ( -5.979 -3.452 0.191) 6.907 9.456 ( -0.889 -0.513 -1.642) 1.936 9.602 ( -0.110 -0.064 -0.494) 0.511 9.670 ( -0.253 -0.146 0.123) 0.317 9.680 ( 1.451 0.838 -1.427) 2.201 11.887 ( 0.175 0.101 0.072) 0.215 11.921 ( -0.642 -0.370 0.458) 0.871 14.019 ( -0.432 -0.250 -0.870) 1.003 14.040 ( 0.186 0.107 -0.015) 0.215 14.186 ( -1.054 -0.608 0.525) 1.326 14.311 ( 0.866 0.500 0.399) 1.076 20.934 ( -0.708 -0.409 -0.482) 0.949 21.055 ( -6.593 -3.807 4.476) 8.832 ======================= Grid point 150 (30/55) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -4.228 -2.441 -3.010) 5.735 1.256 ( 0.824 0.476 8.834) 8.886 1.268 ( 3.460 1.998 -4.579) 6.077 1.806 ( -2.639 -1.524 -0.584) 3.103 2.072 ( -0.318 -0.184 -3.417) 3.437 2.184 ( 1.676 0.968 1.843) 2.673 2.531 ( 1.402 0.809 -8.186) 8.344 2.787 ( 1.556 0.898 -0.883) 2.001 2.883 ( 0.930 0.537 0.016) 1.074 2.909 ( -2.577 -1.488 0.234) 2.985 3.262 ( 0.723 0.418 -0.035) 0.836 3.669 ( -1.231 -0.711 -0.457) 1.493 3.883 ( 0.200 0.115 4.851) 4.857 5.528 ( 1.558 0.900 4.039) 4.421 6.094 ( -1.452 -0.838 0.190) 1.687 6.308 ( -7.074 -4.084 3.711) 8.972 6.326 ( 1.072 0.619 1.369) 1.846 6.557 ( 6.592 3.806 -1.913) 7.848 7.033 ( -1.020 -0.589 -1.250) 1.717 8.191 ( 0.162 0.094 0.382) 0.425 8.319 ( 0.223 0.128 0.108) 0.279 8.350 ( -0.230 -0.133 0.128) 0.295 8.851 ( -0.728 -0.420 -0.308) 0.896 8.973 ( 1.200 0.693 -0.977) 1.695 8.998 ( 0.741 0.428 0.580) 1.034 9.102 ( -0.643 -0.371 0.303) 0.802 9.161 ( -0.851 -0.491 -0.040) 0.984 9.443 ( -0.141 -0.082 -1.928) 1.935 9.601 ( 0.002 0.001 -0.500) 0.500 9.668 ( 0.020 0.012 0.059) 0.063 9.703 ( 0.399 0.230 -1.740) 1.800 11.890 ( -0.001 -0.001 0.133) 0.133 11.911 ( 0.002 0.001 0.331) 0.331 14.012 ( -0.135 -0.078 -0.832) 0.847 14.041 ( -0.162 -0.093 0.146) 0.237 14.173 ( 0.052 0.030 0.459) 0.462 14.325 ( 0.251 0.145 0.411) 0.503 20.938 ( -0.007 -0.004 -0.091) 0.091 20.962 ( 0.006 0.004 2.045) 2.045 ======================= Grid point 152 (31/55) ======================= q-point: (-0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -8.495 -4.905 1.481) 9.920 1.114 ( -10.208 -5.894 8.842) 14.735 1.345 ( 1.056 0.610 -3.369) 3.583 1.861 ( 5.125 2.959 -0.197) 5.921 2.109 ( 3.425 1.978 -2.272) 4.562 2.166 ( -1.819 -1.050 0.233) 2.114 2.549 ( 0.110 0.063 -8.602) 8.603 2.697 ( -6.951 -4.013 -1.584) 8.181 2.985 ( 6.693 3.864 1.668) 7.907 2.992 ( 7.227 4.173 0.032) 8.346 3.400 ( 8.903 5.140 -0.984) 10.328 3.669 ( 1.670 0.964 0.165) 1.935 3.915 ( 2.496 1.441 4.457) 5.307 5.549 ( 0.108 0.062 2.927) 2.930 5.895 ( -10.542 -6.086 0.203) 12.174 6.055 ( -11.835 -6.833 2.166) 13.836 6.500 ( 8.968 5.178 1.283) 10.435 6.754 ( 7.834 4.523 -0.942) 9.095 7.015 ( -0.186 -0.107 -0.739) 0.770 8.172 ( -1.738 -1.003 0.311) 2.031 8.254 ( -3.994 -2.306 0.281) 4.620 8.354 ( -1.052 -0.607 -0.134) 1.222 8.837 ( -0.564 -0.326 -0.129) 0.664 8.892 ( -4.964 -2.866 0.533) 5.757 8.968 ( -1.003 -0.579 -1.007) 1.535 9.185 ( 2.353 1.359 0.129) 2.720 9.222 ( 6.101 3.523 0.248) 7.050 9.449 ( 0.573 0.331 -1.434) 1.579 9.603 ( 0.129 0.075 -0.493) 0.515 9.671 ( 0.266 0.154 0.114) 0.328 9.697 ( -0.951 -0.549 -1.696) 2.020 11.887 ( -0.175 -0.101 0.108) 0.229 11.921 ( 0.643 0.371 0.421) 0.853 14.013 ( 0.264 0.153 -0.638) 0.707 14.034 ( -0.259 -0.150 0.052) 0.304 14.187 ( 0.980 0.566 0.507) 1.240 14.322 ( -0.535 -0.309 0.134) 0.632 20.932 ( 0.629 0.363 -0.737) 1.034 21.057 ( 6.671 3.852 4.711) 9.029 ======================= Grid point 153 (32/55) ======================= q-point: (-0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -6.021 -3.476 8.465) 10.954 0.858 ( -9.711 -5.607 9.965) 15.001 1.281 ( -6.145 -3.548 3.458) 7.894 1.980 ( 4.338 2.505 -0.424) 5.027 2.163 ( 1.915 1.105 -1.974) 2.964 2.231 ( 5.980 3.452 -0.657) 6.936 2.515 ( -7.451 -4.302 -3.120) 9.152 2.536 ( -1.280 -0.739 -8.606) 8.732 3.156 ( 6.635 3.831 2.639) 8.104 3.181 ( 7.219 4.168 1.135) 8.412 3.569 ( 3.639 2.101 -0.409) 4.222 3.814 ( 10.566 6.100 -0.281) 12.204 4.007 ( 5.078 2.932 2.826) 6.510 5.531 ( -1.680 -0.970 0.889) 2.134 5.644 ( -9.671 -5.583 -0.263) 11.170 5.763 ( -11.704 -6.757 0.744) 13.535 6.705 ( 7.534 4.350 1.416) 8.814 6.889 ( 2.386 1.378 -1.003) 2.932 7.066 ( 5.447 3.145 0.172) 6.292 8.110 ( -3.161 -1.825 0.246) 3.658 8.147 ( -4.526 -2.613 0.300) 5.235 8.288 ( -4.004 -2.312 -0.188) 4.627 8.808 ( -1.971 -1.138 0.330) 2.300 8.817 ( -1.065 -0.615 -0.266) 1.258 8.960 ( 0.682 0.394 -0.267) 0.831 9.247 ( 2.407 1.390 0.218) 2.788 9.348 ( 4.051 2.339 0.024) 4.678 9.464 ( 0.507 0.293 -0.588) 0.830 9.608 ( 0.326 0.188 -0.447) 0.585 9.662 ( -1.734 -1.001 -1.393) 2.439 9.681 ( 0.595 0.344 0.271) 0.739 11.884 ( -0.033 -0.019 0.069) 0.079 11.938 ( 0.726 0.419 0.624) 1.045 14.023 ( 0.453 0.261 -0.421) 0.671 14.031 ( -0.009 -0.005 -0.149) 0.150 14.214 ( 1.142 0.660 0.552) 1.430 14.300 ( -1.219 -0.704 -0.201) 1.422 20.966 ( 1.895 1.094 -0.716) 2.302 21.286 ( 12.222 7.056 8.736) 16.598 ======================= Grid point 154 (33/55) ======================= q-point: (-0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -4.758 -2.747 11.696) 12.922 0.683 ( -2.485 -1.435 12.417) 12.744 1.103 ( -6.855 -3.958 12.335) 14.656 2.079 ( 3.983 2.299 -0.317) 4.610 2.226 ( 1.508 0.871 -0.163) 1.749 2.364 ( 4.330 2.500 -0.255) 5.006 2.365 ( -3.519 -2.032 -7.129) 8.205 2.485 ( -2.905 -1.677 -7.983) 8.659 3.286 ( 3.820 2.206 3.202) 5.451 3.310 ( 3.210 1.853 2.536) 4.491 3.630 ( 2.084 1.203 0.821) 2.543 4.082 ( 9.685 5.592 -0.551) 11.197 4.142 ( 5.230 3.020 0.831) 6.096 5.446 ( -6.193 -3.576 -0.626) 7.179 5.452 ( -5.156 -2.977 -0.398) 5.967 5.531 ( -6.029 -3.481 -1.966) 7.234 6.855 ( 4.555 2.630 1.385) 5.439 6.909 ( 0.239 0.138 0.537) 0.603 7.237 ( 7.045 4.067 -0.773) 8.171 8.035 ( -2.568 -1.482 0.245) 2.975 8.047 ( -3.331 -1.923 0.250) 3.855 8.191 ( -3.309 -1.911 -0.033) 3.821 8.783 ( -0.392 -0.226 -0.019) 0.453 8.791 ( -0.942 -0.544 -0.318) 1.134 8.998 ( 2.075 1.198 0.198) 2.404 9.293 ( 1.384 0.799 0.279) 1.622 9.416 ( 1.646 0.951 -0.204) 1.912 9.460 ( -1.048 -0.605 -0.353) 1.260 9.616 ( 0.273 0.158 -0.365) 0.482 9.626 ( -0.867 -0.501 -0.771) 1.264 9.698 ( 0.690 0.398 0.447) 0.913 11.884 ( 0.037 0.021 0.080) 0.090 11.954 ( 0.507 0.293 0.759) 0.959 14.032 ( 0.235 0.136 -0.343) 0.438 14.032 ( 0.093 0.054 -0.262) 0.283 14.238 ( 0.780 0.451 0.494) 1.028 14.268 ( -1.280 -0.739 -0.021) 1.479 21.012 ( 1.611 0.930 -0.475) 1.920 21.633 ( 14.928 8.618 6.796) 18.528 ======================= Grid point 156 (34/55) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 5.439 2.791 9.649) 11.423 0.816 ( 6.155 8.501 10.268) 14.682 1.203 ( 1.008 8.581 5.642) 10.319 2.043 ( 1.216 -3.803 0.093) 3.994 2.161 ( -3.430 -3.151 -1.935) 5.044 2.277 ( -2.806 -5.591 -0.385) 6.267 2.430 ( 0.138 6.264 -5.412) 8.279 2.541 ( 2.676 2.467 -7.404) 8.250 3.174 ( -4.881 -7.820 1.851) 9.402 3.252 ( -1.745 -4.852 2.588) 5.770 3.572 ( -3.623 -1.753 0.424) 4.047 3.900 ( -4.703 -12.634 -0.901) 13.511 4.042 ( -3.449 -5.441 2.047) 6.759 5.463 ( -2.585 7.051 0.693) 7.542 5.575 ( 6.235 5.490 0.299) 8.313 5.771 ( 11.199 10.330 -0.957) 15.266 6.740 ( -4.791 -7.798 1.547) 9.282 6.878 ( -3.415 -0.073 0.039) 3.416 7.127 ( -1.851 -7.246 -0.529) 7.497 8.090 ( 1.919 3.358 0.207) 3.873 8.117 ( 2.425 4.400 0.304) 5.033 8.260 ( 2.400 4.197 -0.154) 4.837 8.792 ( 0.395 1.047 0.306) 1.160 8.818 ( 1.380 1.328 -0.603) 2.008 8.960 ( -1.397 -1.314 0.173) 1.926 9.265 ( -0.883 -2.224 0.246) 2.405 9.385 ( -1.180 -2.271 -0.317) 2.579 9.459 ( -0.357 -1.409 -0.170) 1.463 9.620 ( 0.472 -0.299 -0.856) 1.023 9.633 ( -0.410 1.789 -0.699) 1.964 9.687 ( -0.316 -0.498 0.206) 0.624 11.884 ( 0.001 0.001 0.061) 0.061 11.943 ( -0.406 -0.699 0.679) 1.055 14.024 ( -0.233 -0.805 -0.453) 0.953 14.037 ( 0.369 0.293 -0.281) 0.549 14.224 ( -0.446 -1.064 0.538) 1.273 14.284 ( 0.151 1.342 -0.065) 1.352 20.979 ( -1.083 -2.019 -0.655) 2.383 21.369 ( -7.958 -13.645 9.241) 18.300 ======================= Grid point 157 (35/55) ======================= q-point: ( 0.25 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 8.481 1.256 4.998) 9.924 1.026 ( 6.739 7.301 5.749) 11.479 1.300 ( 0.321 5.807 -0.103) 5.816 2.036 ( -1.722 -2.625 0.418) 3.167 2.070 ( -0.798 -0.349 -0.508) 1.008 2.163 ( -3.436 -3.547 -2.041) 5.343 2.491 ( 0.156 4.843 -6.524) 8.126 2.634 ( 4.329 2.815 -4.075) 6.578 2.973 ( -5.563 -9.882 0.047) 11.340 3.140 ( -5.101 -4.270 2.239) 7.019 3.455 ( -7.868 -1.214 0.348) 7.968 3.708 ( -1.403 -10.731 -1.400) 10.913 3.932 ( -2.975 -3.244 3.746) 5.780 5.511 ( -0.918 7.353 2.969) 7.982 5.777 ( 10.261 3.618 0.839) 10.912 6.092 ( 11.200 10.356 -0.011) 15.255 6.535 ( -6.888 -9.866 1.735) 12.157 6.774 ( -8.254 0.659 -0.163) 8.282 7.043 ( 0.026 -5.428 -1.107) 5.540 8.160 ( 1.599 3.088 0.195) 3.483 8.213 ( 3.301 3.498 0.430) 4.829 8.340 ( 1.917 2.165 -0.231) 2.901 8.826 ( 2.113 0.783 0.555) 2.321 8.862 ( 1.547 1.138 -0.991) 2.162 8.940 ( -0.241 1.948 0.071) 1.964 9.214 ( -1.628 -3.246 0.105) 3.633 9.315 ( -4.736 -1.031 -0.264) 4.854 9.428 ( 0.589 -3.998 -0.577) 4.083 9.614 ( -0.673 0.093 -0.809) 1.057 9.661 ( 1.182 1.213 -0.929) 1.932 9.680 ( -0.284 0.326 -0.354) 0.558 11.885 ( 0.100 0.106 0.065) 0.159 11.926 ( -0.546 -0.651 0.514) 0.993 14.008 ( -0.171 -1.326 -0.564) 1.451 14.051 ( 0.278 1.131 -0.261) 1.194 14.199 ( -1.087 -0.940 0.523) 1.529 14.302 ( 0.596 0.677 0.257) 0.938 20.940 ( -0.959 -1.396 -0.740) 1.849 21.120 ( -6.506 -7.542 6.104) 11.682 ======================= Grid point 158 (36/55) ======================= q-point: ( 0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 6.582 -1.173 -0.063) 6.686 1.197 ( 5.435 3.377 -0.060) 6.399 1.299 ( -3.237 -0.578 1.019) 3.442 1.923 ( -7.057 1.964 0.299) 7.331 2.074 ( -0.611 -1.787 -2.372) 3.032 2.158 ( 2.898 2.972 0.195) 4.155 2.536 ( 0.187 2.915 -7.298) 7.861 2.738 ( 3.617 0.562 -0.399) 3.682 2.825 ( -0.270 -5.069 -1.841) 5.399 3.001 ( -5.211 -1.987 1.806) 5.862 3.300 ( -5.458 -0.910 -0.525) 5.558 3.624 ( 1.582 -7.164 -1.159) 7.428 3.875 ( -0.472 -1.562 5.057) 5.314 5.569 ( -1.259 7.005 4.080) 8.203 5.997 ( 9.553 0.437 1.612) 9.698 6.305 ( -4.551 -9.228 1.243) 10.364 6.363 ( 4.644 7.294 1.837) 8.840 6.620 ( -8.062 2.922 -1.191) 8.657 7.003 ( 1.112 -4.742 -1.223) 5.021 8.204 ( -0.011 2.371 0.260) 2.385 8.302 ( 2.748 2.277 0.343) 3.585 8.358 ( -0.809 -0.512 0.017) 0.958 8.848 ( 0.190 -0.967 -0.272) 1.023 8.910 ( 3.212 -0.226 -0.601) 3.276 9.011 ( 2.439 5.864 0.228) 6.355 9.140 ( -2.622 -2.985 -0.102) 3.974 9.206 ( -5.354 -0.374 0.056) 5.367 9.406 ( 1.656 -3.835 -1.264) 4.364 9.605 ( -0.339 0.071 -0.593) 0.687 9.677 ( -0.402 0.721 -0.477) 0.954 9.693 ( 0.908 0.408 -1.566) 1.856 11.890 ( 0.148 0.177 0.113) 0.257 11.912 ( -0.301 -0.444 0.355) 0.643 13.994 ( 0.284 -1.366 -0.585) 1.513 14.066 ( -0.540 1.796 -0.131) 1.880 14.173 ( -0.493 -0.735 0.438) 0.988 14.317 ( 0.592 0.024 0.463) 0.752 20.925 ( 0.587 -0.380 -0.234) 0.738 20.978 ( -2.913 -3.188 2.225) 4.858 ======================= Grid point 159 (37/55) ======================= q-point: (-0.50 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -5.695 -4.985 -1.802) 7.780 1.211 ( -4.990 -3.755 7.612) 9.846 1.309 ( 4.358 1.613 -4.628) 6.559 1.882 ( -1.810 6.616 0.228) 6.863 2.073 ( 1.719 0.111 -2.415) 2.966 2.188 ( -1.809 -0.694 0.296) 1.960 2.557 ( -0.249 1.181 -7.721) 7.815 2.771 ( -4.652 -2.282 -0.937) 5.265 2.803 ( 7.265 -2.996 -0.950) 7.916 2.987 ( 3.340 3.623 2.146) 5.375 3.321 ( 5.574 5.398 -1.511) 7.905 3.596 ( 2.916 -5.958 -0.526) 6.654 3.879 ( 1.902 -0.340 5.170) 5.519 5.604 ( -2.560 5.888 3.636) 7.379 5.952 ( -6.724 -9.639 2.189) 11.955 6.286 ( -13.355 0.913 1.441) 13.463 6.332 ( 10.990 -0.068 1.173) 11.053 6.700 ( 5.694 7.876 -1.156) 9.787 6.978 ( 1.584 -4.371 -0.968) 4.749 8.207 ( -1.822 1.255 0.233) 2.225 8.303 ( -3.302 -1.382 0.338) 3.595 8.357 ( 0.794 0.525 0.037) 0.953 8.837 ( -0.263 -0.651 -0.204) 0.732 8.921 ( -0.839 -3.025 -0.512) 3.180 9.025 ( -5.276 0.817 -0.064) 5.340 9.132 ( 3.171 0.588 -0.040) 3.225 9.194 ( 2.734 4.652 0.151) 5.398 9.406 ( 2.302 -3.189 -1.224) 4.119 9.604 ( 0.041 0.255 -0.577) 0.632 9.676 ( -0.416 0.558 -0.427) 0.816 9.701 ( -0.149 -0.395 -1.699) 1.751 11.890 ( -0.228 -0.040 0.137) 0.269 11.912 ( 0.537 0.038 0.331) 0.632 13.992 ( 0.856 -0.919 -0.527) 1.362 14.063 ( -1.515 1.329 -0.071) 2.016 14.174 ( 0.916 0.070 0.425) 1.012 14.321 ( 0.077 -0.484 0.366) 0.611 20.925 ( -0.027 -0.700 -0.525) 0.875 20.978 ( 4.279 0.930 2.507) 5.046 ======================= Grid point 160 (38/55) ======================= q-point: (-0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -7.069 -2.224 4.061) 8.450 1.024 ( -10.846 -2.122 8.191) 13.756 1.340 ( -2.598 -1.078 -1.023) 2.993 1.957 ( 2.036 5.031 0.054) 5.428 2.122 ( 1.939 -1.865 -0.904) 2.839 2.161 ( 3.463 1.103 -1.620) 3.979 2.545 ( -1.818 -1.349 -7.760) 8.083 2.620 ( -6.744 -2.081 -2.668) 7.545 2.975 ( 11.813 -0.437 0.133) 11.822 3.124 ( 5.947 3.710 2.408) 7.411 3.519 ( 4.793 3.994 -0.999) 6.318 3.641 ( 10.389 -1.597 -0.374) 10.518 3.937 ( 4.356 0.540 4.014) 5.948 5.588 ( -4.219 1.526 1.857) 4.855 5.720 ( -7.881 -6.049 1.922) 10.119 6.024 ( -15.887 1.718 0.269) 15.982 6.547 ( 11.575 0.172 1.550) 11.679 6.853 ( 3.456 2.066 -1.114) 4.178 6.994 ( 4.374 -0.212 -0.302) 4.389 8.163 ( -3.553 -0.079 0.180) 3.558 8.214 ( -4.613 -1.205 0.431) 4.787 8.339 ( -2.784 -0.515 -0.224) 2.840 8.821 ( -0.955 -0.786 0.344) 1.283 8.856 ( -2.838 -0.427 -0.349) 2.891 8.960 ( -1.471 -0.575 -0.418) 1.634 9.203 ( 3.610 0.707 0.160) 3.682 9.310 ( 3.516 3.900 -0.214) 5.255 9.424 ( 2.816 -2.115 -0.507) 3.558 9.611 ( 0.181 0.620 -0.709) 0.959 9.670 ( -0.735 -0.702 -0.586) 1.173 9.685 ( -0.617 -0.190 -0.933) 1.134 11.885 ( -0.142 -0.032 0.082) 0.167 11.926 ( 0.838 0.144 0.497) 0.984 14.005 ( 1.138 -0.246 -0.457) 1.251 14.047 ( -1.142 0.612 -0.173) 1.307 14.199 ( 1.264 0.460 0.527) 1.445 14.309 ( -0.660 -0.742 0.067) 0.996 20.939 ( 1.641 0.218 -0.826) 1.850 21.121 ( 9.831 1.780 6.177) 11.746 ======================= Grid point 165 (39/55) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 3.844 5.295 -0.444) 6.558 1.163 ( 2.525 4.863 3.821) 6.680 1.327 ( -1.953 -3.202 -2.252) 4.375 1.997 ( 2.235 -1.128 0.839) 2.641 2.065 ( -1.781 -1.423 -0.901) 2.451 2.161 ( 0.972 4.285 -1.739) 4.726 2.566 ( 0.046 1.418 -6.816) 6.962 2.715 ( 0.784 4.217 -0.734) 4.351 2.788 ( -2.077 -5.524 -1.865) 6.189 3.031 ( -2.787 -5.844 2.701) 7.015 3.433 ( -8.665 -2.866 -1.230) 9.209 3.482 ( 2.782 -7.682 -1.715) 8.349 3.873 ( -1.391 -2.111 5.358) 5.924 5.688 ( 0.318 7.904 3.477) 8.641 5.831 ( 6.306 2.684 2.925) 7.451 6.300 ( -0.684 -1.458 1.288) 2.062 6.340 ( 2.413 1.967 0.699) 3.191 6.788 ( -5.161 -0.357 -1.045) 5.277 6.914 ( -0.129 -5.812 -0.817) 5.870 8.226 ( 1.388 2.764 -0.081) 3.094 8.281 ( 1.717 2.859 0.706) 3.409 8.364 ( -0.012 -0.087 -0.010) 0.088 8.834 ( 0.720 0.398 -0.023) 0.823 8.882 ( -0.074 0.636 -0.880) 1.089 9.027 ( 2.684 5.737 0.194) 6.336 9.139 ( -1.459 -3.270 -0.188) 3.586 9.295 ( -0.184 -2.277 -0.650) 2.375 9.329 ( -2.954 -3.826 -0.019) 4.834 9.609 ( -0.099 -0.323 -0.699) 0.776 9.684 ( 0.641 0.621 -1.149) 1.455 9.691 ( -0.226 0.656 -1.228) 1.410 11.889 ( 0.149 0.257 0.117) 0.320 11.912 ( -0.368 -0.635 0.354) 0.815 13.983 ( -0.459 -0.925 -0.507) 1.150 14.081 ( 1.076 1.598 -0.111) 1.930 14.174 ( -0.838 -1.372 0.390) 1.654 14.312 ( -0.014 0.300 0.422) 0.518 20.917 ( -0.336 -0.592 -0.685) 0.966 20.989 ( -2.685 -4.640 2.704) 6.004 ======================= Grid point 166 (40/55) ======================= q-point: ( 0.38 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -1.279 2.336 -2.895) 3.933 1.203 ( 1.977 -4.062 -2.665) 5.245 1.262 ( 0.034 0.275 2.674) 2.688 1.992 ( -2.552 3.082 0.943) 4.111 2.044 ( 0.900 -1.227 -0.910) 1.773 2.225 ( -0.836 2.346 -1.337) 2.827 2.569 ( 0.065 -0.024 -5.372) 5.372 2.697 ( 1.252 -1.329 -3.604) 4.041 2.829 ( -1.454 2.545 0.380) 2.955 2.938 ( 1.606 -3.404 2.537) 4.539 3.329 ( -1.406 3.681 -2.227) 4.526 3.459 ( 3.507 -7.473 -1.740) 8.437 3.849 ( 0.469 -0.721 6.035) 6.096 5.748 ( -3.832 9.101 4.119) 10.700 5.932 ( 1.280 -6.239 3.911) 7.473 6.156 ( 3.266 -3.854 1.177) 5.187 6.489 ( -3.721 3.787 0.594) 5.343 6.719 ( -0.981 5.998 -1.302) 6.215 6.873 ( 2.924 -7.058 -0.974) 7.702 8.256 ( -1.140 2.121 -0.210) 2.417 8.333 ( 0.156 -0.540 0.473) 0.735 8.340 ( 0.003 0.170 0.530) 0.556 8.844 ( -0.648 0.694 -0.488) 1.068 8.885 ( 1.301 -1.770 -0.700) 2.305 9.101 ( 0.337 -0.601 -0.428) 0.812 9.130 ( -1.855 3.881 0.281) 4.311 9.212 ( -1.792 1.966 -0.034) 2.661 9.308 ( 3.206 -5.231 -0.530) 6.158 9.605 ( -0.034 0.018 -0.698) 0.699 9.691 ( -0.397 0.435 -1.203) 1.339 9.697 ( 0.250 -0.034 -1.554) 1.575 11.894 ( -0.130 0.224 0.171) 0.311 11.903 ( 0.194 -0.335 0.258) 0.465 13.973 ( 0.289 -0.535 -0.507) 0.792 14.106 ( -1.108 1.780 0.003) 2.097 14.152 ( 0.754 -1.217 0.254) 1.454 14.315 ( 0.138 -0.152 0.547) 0.584 20.918 ( 0.212 -0.317 -0.193) 0.428 20.932 ( 0.555 -1.013 0.792) 1.401 ======================= Grid point 219 (41/55) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 0.000 4.283) 4.283 0.796 ( 0.000 -0.000 4.283) 4.283 1.269 ( 0.000 0.000 6.659) 6.659 2.190 ( 0.000 0.000 1.392) 1.392 2.190 ( 0.000 -0.000 1.392) 1.392 2.262 ( 0.000 0.000 -4.567) 4.567 2.262 ( 0.000 -0.000 -4.567) 4.567 2.429 ( 0.000 0.000 0.097) 0.097 3.380 ( 0.000 0.000 0.984) 0.984 3.380 ( 0.000 -0.000 0.984) 0.984 3.684 ( 0.000 0.000 0.675) 0.675 4.209 ( 0.000 0.000 -0.216) 0.216 4.209 ( 0.000 -0.000 -0.216) 0.216 5.361 ( 0.000 0.000 -0.190) 0.190 5.361 ( 0.000 -0.000 -0.190) 0.190 5.401 ( 0.000 0.000 -1.531) 1.531 6.933 ( -0.000 0.000 0.552) 0.552 6.933 ( 0.000 -0.000 0.552) 0.552 7.300 ( 0.000 0.000 -1.124) 1.124 8.006 ( 0.000 0.000 0.110) 0.110 8.006 ( 0.000 -0.000 0.110) 0.110 8.149 ( 0.000 -0.000 0.019) 0.019 8.776 ( 0.000 0.000 -0.073) 0.073 8.776 ( 0.000 -0.000 -0.073) 0.073 9.030 ( 0.000 -0.000 -0.002) 0.002 9.314 ( 0.000 0.000 0.047) 0.047 9.431 ( 0.000 0.000 -0.129) 0.129 9.431 ( 0.000 -0.000 -0.129) 0.129 9.614 ( 0.000 0.000 -0.146) 0.146 9.614 ( 0.000 -0.000 -0.146) 0.146 9.716 ( 0.000 -0.000 0.229) 0.229 11.887 ( 0.000 0.000 0.061) 0.061 11.972 ( -0.000 -0.000 0.324) 0.324 14.030 ( 0.000 0.000 -0.118) 0.118 14.030 ( 0.000 -0.000 -0.118) 0.118 14.256 ( 0.000 0.000 0.183) 0.183 14.256 ( 0.000 -0.000 0.183) 0.183 21.027 ( 0.000 -0.000 -0.161) 0.161 21.850 ( 0.000 0.000 -0.250) 0.250 ======================= Grid point 220 (42/55) ======================= q-point: ( 0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 4.482 2.588 3.502) 6.249 0.874 ( 6.260 3.614 5.233) 8.924 1.238 ( -2.503 -1.445 4.296) 5.177 2.128 ( -1.703 -0.983 1.868) 2.712 2.159 ( -4.447 -2.568 -4.553) 6.863 2.273 ( 2.702 1.560 1.032) 3.286 2.362 ( 4.796 2.769 -4.331) 7.031 2.378 ( -3.961 -2.287 0.096) 4.575 3.324 ( -4.425 -2.555 1.413) 5.301 3.349 ( -3.006 -1.736 0.239) 3.479 3.636 ( -3.600 -2.078 0.779) 4.229 4.087 ( -8.783 -5.071 -0.712) 10.167 4.144 ( -4.513 -2.606 0.316) 5.221 5.391 ( 2.336 1.349 1.712) 3.195 5.450 ( 6.712 3.875 -0.538) 7.769 5.549 ( 10.996 6.349 -2.547) 12.951 6.877 ( -4.516 -2.608 0.533) 5.242 6.911 ( -1.960 -1.131 0.884) 2.429 7.225 ( -5.275 -3.045 -0.895) 6.156 8.040 ( 2.529 1.460 0.079) 2.921 8.050 ( 3.329 1.922 0.171) 3.848 8.190 ( 3.202 1.849 -0.009) 3.698 8.781 ( 0.491 0.283 0.057) 0.569 8.789 ( 1.023 0.591 -0.200) 1.198 8.998 ( -2.210 -1.276 0.069) 2.553 9.299 ( -1.208 -0.697 0.077) 1.397 9.414 ( -1.492 -0.861 -0.129) 1.727 9.454 ( 1.227 0.709 -0.290) 1.447 9.610 ( -0.339 -0.196 -0.133) 0.414 9.613 ( 0.063 0.036 -0.231) 0.242 9.705 ( -0.779 -0.450 0.200) 0.921 11.886 ( -0.067 -0.039 0.046) 0.090 11.965 ( -0.535 -0.309 0.319) 0.695 14.027 ( -0.237 -0.137 -0.203) 0.340 14.029 ( -0.001 -0.000 -0.133) 0.133 14.248 ( -0.689 -0.398 0.135) 0.806 14.266 ( 0.867 0.500 0.252) 1.032 21.005 ( -1.717 -0.991 -0.229) 1.996 21.702 ( -11.041 -6.375 1.293) 12.815 ======================= Grid point 221 (43/55) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 8.056 4.651 3.359) 9.890 1.049 ( 6.688 3.862 5.407) 9.427 1.167 ( -2.705 -1.562 -1.311) 3.388 2.049 ( -4.611 -2.662 -3.627) 6.442 2.102 ( -0.172 -0.099 0.959) 0.980 2.227 ( -6.472 -3.736 -0.671) 7.503 2.347 ( 1.920 1.108 -0.087) 2.218 2.501 ( 6.599 3.810 -1.696) 7.807 3.167 ( -8.096 -4.674 1.292) 9.438 3.226 ( -7.059 -4.075 -0.697) 8.181 3.529 ( -5.100 -2.944 1.613) 6.106 3.857 ( -8.768 -5.062 -1.579) 10.246 4.033 ( -3.951 -2.281 1.221) 4.723 5.467 ( 3.484 2.011 2.930) 4.977 5.660 ( 10.088 5.825 -0.671) 11.668 5.862 ( 13.826 7.982 -3.069) 16.257 6.724 ( -7.768 -4.485 0.662) 8.994 6.824 ( -5.437 -3.139 2.176) 6.645 7.100 ( -4.055 -2.341 -1.331) 4.868 8.112 ( 3.029 1.749 0.171) 3.502 8.150 ( 4.559 2.632 0.193) 5.268 8.285 ( 3.970 2.292 -0.082) 4.584 8.809 ( 2.079 1.200 0.300) 2.419 8.823 ( 1.652 0.954 -0.491) 1.970 8.944 ( -1.834 -1.059 0.247) 2.132 9.259 ( -2.030 -1.172 -0.185) 2.351 9.351 ( -3.832 -2.213 -0.071) 4.426 9.459 ( -0.866 -0.500 -0.618) 1.175 9.601 ( -0.345 -0.199 -0.180) 0.437 9.629 ( 1.229 0.710 -0.188) 1.432 9.685 ( -0.729 -0.421 0.135) 0.853 11.885 ( 0.026 0.015 0.028) 0.041 11.948 ( -0.831 -0.480 0.274) 0.997 14.018 ( -0.500 -0.289 -0.370) 0.686 14.031 ( 0.199 0.115 -0.155) 0.277 14.224 ( -1.210 -0.699 0.184) 1.410 14.293 ( 1.211 0.699 0.351) 1.441 20.956 ( -1.992 -1.150 -0.396) 2.334 21.390 ( -13.076 -7.549 2.453) 15.296 ======================= Grid point 222 (44/55) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -0.679 -0.392 1.630) 1.808 1.168 ( 1.200 0.693 -4.263) 4.483 1.231 ( 9.537 5.506 3.990) 11.713 1.924 ( -6.107 -3.526 -2.562) 7.502 2.074 ( -4.978 -2.874 -1.296) 5.893 2.140 ( 3.346 1.932 1.275) 4.068 2.390 ( 1.458 0.842 -1.746) 2.426 2.670 ( 6.799 3.925 0.353) 7.858 2.970 ( -6.941 -4.008 0.797) 8.055 3.032 ( -7.901 -4.562 -1.096) 9.189 3.382 ( -6.539 -3.775 1.461) 7.691 3.707 ( -3.520 -2.032 -1.291) 4.265 3.966 ( -1.610 -0.930 1.803) 2.590 5.543 ( 2.557 1.476 2.651) 3.968 5.918 ( 10.626 6.135 -0.541) 12.282 6.189 ( 12.650 7.303 -2.898) 14.891 6.512 ( -9.307 -5.373 0.842) 10.780 6.652 ( -8.400 -4.850 2.924) 10.131 7.038 ( -1.363 -0.787 -1.158) 1.954 8.173 ( 1.818 1.050 0.265) 2.116 8.256 ( 3.917 2.262 0.184) 4.527 8.353 ( 1.250 0.722 -0.113) 1.447 8.853 ( 0.277 0.160 -0.787) 0.850 8.894 ( 4.949 2.857 0.475) 5.735 8.929 ( 0.912 0.527 0.519) 1.174 9.203 ( -2.437 -1.407 -0.463) 2.851 9.230 ( -5.903 -3.408 -0.038) 6.817 9.429 ( -1.250 -0.722 -0.885) 1.693 9.595 ( -0.126 -0.073 -0.220) 0.264 9.660 ( 1.112 0.642 -0.378) 1.338 9.672 ( -0.331 -0.191 0.068) 0.388 11.888 ( 0.212 0.123 0.041) 0.249 11.927 ( -0.758 -0.438 0.190) 0.896 14.005 ( -0.450 -0.260 -0.434) 0.678 14.039 ( 0.333 0.192 -0.100) 0.398 14.194 ( -1.077 -0.622 0.239) 1.267 14.320 ( 0.883 0.510 0.361) 1.081 20.923 ( -0.422 -0.244 -0.418) 0.642 21.117 ( -8.789 -5.074 1.621) 10.277 ======================= Grid point 223 (45/55) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -1.730 -0.999 -1.328) 2.399 1.176 ( 1.361 0.786 -3.751) 4.067 1.395 ( 0.797 0.460 4.254) 4.353 1.792 ( -1.643 -0.948 -0.614) 1.994 2.015 ( 0.000 0.000 -1.814) 1.814 2.210 ( 0.679 0.392 0.658) 1.023 2.415 ( 0.550 0.318 -3.171) 3.234 2.783 ( 0.717 0.414 0.209) 0.854 2.882 ( 0.375 0.217 -0.029) 0.434 2.905 ( -0.795 -0.459 -0.282) 0.960 3.280 ( 0.020 0.012 0.982) 0.982 3.663 ( -0.476 -0.275 -0.142) 0.568 3.949 ( 0.154 0.089 1.753) 1.762 5.583 ( 0.664 0.383 1.414) 1.609 6.098 ( -0.601 -0.347 0.152) 0.711 6.346 ( 0.428 0.247 0.565) 0.751 6.384 ( -6.472 -3.737 3.444) 8.229 6.506 ( 6.242 3.604 -2.769) 7.721 7.018 ( -0.442 -0.255 -0.254) 0.571 8.197 ( 0.074 0.043 0.165) 0.186 8.321 ( 0.100 0.058 0.059) 0.130 8.352 ( -0.101 -0.058 0.040) 0.123 8.847 ( -0.314 -0.181 -0.107) 0.378 8.959 ( 0.534 0.308 -0.401) 0.735 9.007 ( 0.342 0.197 0.275) 0.481 9.107 ( -0.300 -0.173 0.127) 0.369 9.160 ( -0.404 -0.233 -0.003) 0.467 9.412 ( -0.037 -0.022 -0.946) 0.947 9.593 ( 0.001 0.001 -0.227) 0.227 9.668 ( 0.009 0.005 0.026) 0.028 9.677 ( 0.166 0.096 -0.784) 0.807 11.892 ( 0.008 0.005 0.061) 0.062 11.916 ( -0.008 -0.005 0.139) 0.140 13.999 ( -0.037 -0.021 -0.379) 0.381 14.043 ( -0.070 -0.041 0.067) 0.105 14.180 ( 0.021 0.012 0.202) 0.204 14.332 ( 0.092 0.053 0.203) 0.229 20.935 ( -0.113 -0.065 -0.151) 0.199 20.990 ( 0.109 0.063 0.745) 0.755 ======================= Grid point 225 (46/55) ======================= q-point: (-0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -2.833 -1.636 4.762) 5.777 1.239 ( 2.469 1.425 -6.494) 7.092 1.242 ( -10.084 -5.822 3.215) 12.080 1.876 ( 5.470 3.158 1.808) 6.570 2.072 ( 4.740 2.737 -1.103) 5.583 2.160 ( -3.277 -1.892 -0.761) 3.860 2.416 ( -0.409 -0.236 -4.336) 4.362 2.682 ( -7.178 -4.144 -0.495) 8.303 2.985 ( 7.327 4.230 -0.643) 8.485 3.011 ( 7.514 4.338 1.087) 8.744 3.395 ( 7.658 4.422 -0.008) 8.843 3.682 ( 2.492 1.439 1.078) 3.073 3.973 ( 1.802 1.040 1.262) 2.433 5.574 ( -1.400 -0.809 -0.309) 1.646 5.905 ( -10.730 -6.195 0.681) 12.408 6.117 ( -12.567 -7.256 3.815) 15.005 6.517 ( 9.148 5.282 0.344) 10.569 6.714 ( 8.000 4.619 -2.921) 9.688 7.018 ( 0.650 0.375 0.819) 1.110 8.176 ( -1.797 -1.037 0.034) 2.075 8.257 ( -3.925 -2.266 0.077) 4.533 8.352 ( -1.211 -0.699 -0.027) 1.399 8.840 ( -0.456 -0.264 0.430) 0.681 8.899 ( -4.978 -2.874 0.053) 5.748 8.946 ( -0.831 -0.480 -1.109) 1.467 9.192 ( 2.428 1.402 0.555) 2.858 9.227 ( 5.958 3.440 0.236) 6.884 9.426 ( 1.130 0.652 -0.637) 1.452 9.595 ( 0.137 0.079 -0.230) 0.279 9.667 ( -0.915 -0.528 -1.050) 1.490 9.673 ( 0.336 0.194 0.038) 0.390 11.888 ( -0.214 -0.124 0.028) 0.249 11.927 ( 0.761 0.439 0.201) 0.901 14.004 ( 0.411 0.237 -0.266) 0.543 14.036 ( -0.365 -0.211 0.127) 0.440 14.194 ( 1.043 0.602 0.211) 1.223 14.324 ( -0.769 -0.444 -0.029) 0.888 20.921 ( 0.423 0.244 -0.276) 0.561 21.119 ( 8.784 5.071 1.489) 10.252 ======================= Grid point 226 (47/55) ======================= q-point: (-0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -2.787 -1.609 8.988) 9.547 1.004 ( -8.631 -4.983 4.078) 10.768 1.258 ( -0.590 -0.340 -5.184) 5.229 1.993 ( 4.282 2.472 1.801) 5.263 2.122 ( 0.685 0.395 -1.550) 1.740 2.221 ( 6.553 3.784 -0.170) 7.569 2.396 ( -1.171 -0.676 -4.981) 5.162 2.491 ( -7.936 -4.582 -0.146) 9.165 3.185 ( 8.021 4.631 -0.475) 9.274 3.200 ( 7.190 4.151 1.786) 8.492 3.555 ( 4.568 2.637 -0.971) 5.363 3.826 ( 9.514 5.493 1.340) 11.067 4.041 ( 3.900 2.252 0.558) 4.537 5.518 ( -3.143 -1.815 -1.944) 4.117 5.648 ( -9.976 -5.760 0.502) 11.530 5.800 ( -13.091 -7.558 2.798) 15.373 6.725 ( 7.621 4.400 0.567) 8.818 6.864 ( 3.897 2.250 -1.669) 4.799 7.077 ( 4.753 2.744 0.929) 5.567 8.114 ( -3.130 -1.807 0.071) 3.615 8.151 ( -4.554 -2.629 0.089) 5.259 8.285 ( -3.945 -2.277 -0.090) 4.556 8.812 ( -2.157 -1.245 0.027) 2.491 8.817 ( -1.321 -0.763 0.163) 1.535 8.952 ( 1.374 0.793 -0.475) 1.656 9.253 ( 2.318 1.338 0.371) 2.702 9.349 ( 3.875 2.237 0.081) 4.475 9.455 ( 0.906 0.523 -0.202) 1.065 9.601 ( 0.365 0.211 -0.227) 0.478 9.637 ( -1.392 -0.804 -0.942) 1.863 9.685 ( 0.719 0.415 0.114) 0.838 11.885 ( -0.030 -0.017 0.022) 0.041 11.948 ( 0.835 0.482 0.278) 1.003 14.016 ( 0.536 0.309 -0.188) 0.647 14.030 ( -0.142 -0.082 0.019) 0.165 14.223 ( 1.158 0.668 0.282) 1.366 14.298 ( -1.257 -0.726 -0.131) 1.457 20.955 ( 2.030 1.172 -0.292) 2.362 21.391 ( 13.041 7.529 2.360) 15.242 ======================= Grid point 227 (48/55) ======================= q-point: (-0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -4.328 -2.499 4.707) 6.865 0.869 ( -4.480 -2.587 5.562) 7.596 1.253 ( 0.635 0.366 2.951) 3.040 2.094 ( 4.079 2.355 1.952) 5.099 2.177 ( 3.223 1.861 -3.311) 4.981 2.314 ( -6.383 -3.685 0.727) 7.406 2.326 ( -0.431 -0.249 -3.907) 3.938 2.386 ( 2.291 1.323 -1.232) 2.918 3.334 ( 3.641 2.102 1.635) 4.512 3.336 ( 4.021 2.322 0.227) 4.649 3.642 ( 2.941 1.698 0.203) 3.402 4.077 ( 9.469 5.467 0.142) 10.934 4.150 ( 4.328 2.499 -0.079) 4.998 5.431 ( -3.804 -2.196 -1.911) 4.790 5.442 ( -6.445 -3.721 0.190) 7.445 5.514 ( -9.385 -5.418 0.641) 10.856 6.876 ( 4.507 2.602 0.626) 5.242 6.918 ( 1.193 0.689 0.154) 1.386 7.221 ( 5.760 3.326 -0.483) 6.669 8.040 ( -2.554 -1.475 0.148) 2.953 8.051 ( -3.348 -1.933 0.067) 3.866 8.190 ( -3.213 -1.855 -0.021) 3.710 8.782 ( -0.547 -0.316 -0.061) 0.635 8.788 ( -0.923 -0.533 -0.041) 1.066 8.999 ( 2.105 1.215 -0.016) 2.430 9.298 ( 1.321 0.763 0.156) 1.533 9.413 ( 1.522 0.879 -0.053) 1.758 9.453 ( -1.096 -0.633 -0.217) 1.284 9.610 ( 0.327 0.189 -0.196) 0.425 9.614 ( -0.277 -0.160 -0.374) 0.492 9.705 ( 0.776 0.448 0.198) 0.917 11.886 ( 0.066 0.038 0.045) 0.089 11.965 ( 0.536 0.309 0.319) 0.696 14.027 ( 0.283 0.163 -0.162) 0.364 14.029 ( 0.040 0.023 -0.086) 0.098 14.246 ( 0.715 0.413 0.272) 0.869 14.269 ( -0.988 -0.570 0.018) 1.141 21.004 ( 1.743 1.006 -0.207) 2.023 21.702 ( 11.019 6.362 1.274) 12.787 ======================= Grid point 229 (49/55) ======================= q-point: ( 0.12 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 3.152 2.923 4.285) 6.070 0.997 ( 5.520 6.745 6.916) 11.126 1.229 ( -2.175 1.419 -1.784) 3.151 2.057 ( 1.165 -4.087 0.888) 4.342 2.106 ( -3.445 -2.415 -2.378) 4.832 2.270 ( -3.068 -5.762 -0.295) 6.535 2.371 ( -0.455 4.033 -1.477) 4.319 2.442 ( 4.308 5.381 -2.062) 7.195 3.198 ( -5.528 -9.181 0.600) 10.733 3.283 ( -2.049 -4.499 0.702) 4.994 3.581 ( -2.645 -2.666 0.336) 3.770 3.888 ( -5.816 -12.224 -0.284) 13.540 4.069 ( -2.739 -4.175 0.654) 5.036 5.484 ( 0.506 6.440 0.994) 6.535 5.571 ( 5.520 6.955 -0.365) 8.887 5.751 ( 9.668 12.460 -0.763) 15.790 6.763 ( -4.562 -7.731 0.668) 9.002 6.886 ( -2.185 -1.422 0.394) 2.636 7.115 ( -2.841 -6.478 -0.403) 7.085 8.093 ( 1.897 3.326 0.106) 3.831 8.122 ( 2.522 4.464 0.148) 5.129 8.257 ( 2.345 4.077 -0.072) 4.704 8.797 ( 0.665 1.338 0.174) 1.504 8.810 ( 0.983 1.345 -0.215) 1.679 8.960 ( -1.229 -1.751 -0.057) 2.140 9.269 ( -1.051 -2.176 0.116) 2.420 9.381 ( -1.326 -2.409 -0.139) 2.753 9.455 ( -0.478 -1.106 -0.170) 1.217 9.606 ( -0.109 -0.267 -0.418) 0.508 9.622 ( 0.302 1.160 -0.324) 1.242 9.690 ( -0.468 -0.799 0.115) 0.933 11.885 ( -0.011 -0.015 0.028) 0.034 11.953 ( -0.454 -0.789 0.292) 0.956 14.017 ( -0.392 -0.784 -0.231) 0.906 14.033 ( 0.283 0.372 -0.103) 0.479 14.232 ( -0.504 -1.001 0.228) 1.144 14.286 ( 0.465 1.180 0.102) 1.273 20.968 ( -1.220 -2.185 -0.315) 2.522 21.477 ( -7.754 -13.368 2.346) 15.631 ======================= Grid point 230 (50/55) ======================= q-point: ( 0.25 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 5.074 -2.928 2.068) 6.212 1.138 ( 2.365 4.546 4.940) 7.118 1.249 ( 0.945 5.338 -3.563) 6.487 2.011 ( -5.015 -0.304 -2.578) 5.647 2.070 ( 3.798 -1.754 0.756) 4.251 2.135 ( -4.678 -4.372 -0.662) 6.437 2.409 ( -0.110 3.699 -1.769) 4.102 2.596 ( 6.010 5.325 -0.158) 8.031 2.973 ( -5.979 -11.309 0.016) 12.792 3.165 ( -6.238 -3.214 0.367) 7.026 3.475 ( -7.224 -2.206 1.306) 7.665 3.680 ( -1.650 -10.832 -1.439) 11.051 3.986 ( -2.205 -2.178 1.581) 3.479 5.569 ( 0.250 7.311 2.579) 7.757 5.778 ( 9.943 4.866 -0.667) 11.089 6.074 ( 10.891 11.644 -1.649) 16.029 6.564 ( -6.674 -9.731 0.981) 11.840 6.791 ( -7.397 -0.568 1.587) 7.587 7.020 ( -0.446 -5.079 -1.157) 5.228 8.163 ( 1.747 2.954 0.156) 3.435 8.220 ( 3.251 3.654 0.219) 4.896 8.336 ( 1.951 2.185 -0.115) 2.931 8.835 ( 1.706 0.570 0.193) 1.809 8.847 ( 1.580 1.223 -0.389) 2.035 8.942 ( 0.189 1.863 0.213) 1.885 9.213 ( -1.921 -3.234 -0.159) 3.765 9.309 ( -4.309 -1.438 -0.244) 4.549 9.417 ( -0.402 -3.425 -0.354) 3.467 9.600 ( -0.352 0.011 -0.415) 0.545 9.648 ( 0.957 0.986 -0.283) 1.403 9.676 ( -0.339 -0.308 -0.067) 0.463 11.886 ( 0.114 0.126 0.029) 0.172 11.934 ( -0.635 -0.760 0.224) 1.015 13.999 ( -0.292 -1.220 -0.311) 1.293 14.047 ( 0.274 1.217 -0.141) 1.255 14.207 ( -1.088 -0.977 0.213) 1.478 14.308 ( 0.830 0.657 0.281) 1.095 20.927 ( -0.917 -1.433 -0.442) 1.758 21.200 ( -8.124 -9.464 1.994) 12.631 ======================= Grid point 231 (51/55) ======================= q-point: ( 0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 3.347 -2.988 -1.653) 4.781 1.171 ( -0.665 0.059 -1.469) 1.614 1.343 ( 3.969 1.224 2.209) 4.704 1.911 ( -6.852 3.160 -1.284) 7.654 2.030 ( -2.116 -1.098 -1.399) 2.764 2.165 ( 4.353 0.967 0.445) 4.482 2.439 ( -0.622 3.158 -2.302) 3.957 2.747 ( 4.152 1.731 0.971) 4.602 2.799 ( -0.570 -6.459 -0.749) 6.527 3.022 ( -5.834 -0.183 0.345) 5.847 3.307 ( -5.370 -2.859 0.661) 6.119 3.604 ( 2.426 -7.156 -0.776) 7.595 3.947 ( -0.428 -0.843 1.991) 2.205 5.632 ( -1.614 6.748 2.096) 7.248 6.011 ( 9.853 2.369 -0.154) 10.135 6.325 ( -2.825 -6.355 0.553) 6.977 6.377 ( 5.085 5.311 -0.621) 7.379 6.620 ( -10.153 1.057 1.354) 10.297 6.983 ( 1.460 -4.376 -0.721) 4.669 8.208 ( 0.087 2.129 0.157) 2.136 8.307 ( 2.517 2.365 0.183) 3.458 8.358 ( -0.635 -0.274 -0.019) 0.692 8.842 ( 0.076 -0.809 -0.332) 0.878 8.903 ( 3.227 -0.692 0.003) 3.301 9.017 ( 2.440 5.868 0.362) 6.366 9.137 ( -2.410 -3.135 -0.189) 3.959 9.204 ( -5.201 -0.325 -0.211) 5.215 9.386 ( 0.974 -3.238 -0.646) 3.443 9.595 ( -0.184 0.017 -0.293) 0.346 9.669 ( 0.372 0.215 -0.382) 0.575 9.672 ( 0.083 0.127 -0.378) 0.407 11.891 ( 0.187 0.214 0.057) 0.289 11.917 ( -0.367 -0.521 0.145) 0.654 13.985 ( 0.241 -1.215 -0.305) 1.276 14.064 ( -0.416 1.853 -0.080) 1.901 14.180 ( -0.508 -0.842 0.206) 1.004 14.325 ( 0.565 0.016 0.284) 0.633 20.918 ( 1.071 -0.236 -0.310) 1.140 21.011 ( -4.094 -4.544 0.888) 6.181 ======================= Grid point 232 (52/55) ======================= q-point: (-0.50 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -1.329 -4.074 0.175) 4.289 1.203 ( 3.236 1.582 -4.576) 5.824 1.334 ( -3.762 -4.418 3.611) 6.835 1.889 ( -1.237 7.338 0.694) 7.474 2.031 ( 1.984 1.334 -1.372) 2.756 2.180 ( -1.982 -2.834 -0.926) 3.580 2.447 ( -1.605 2.017 -3.046) 3.990 2.762 ( -4.207 -2.634 -0.463) 4.984 2.792 ( 7.064 -2.820 -0.026) 7.606 3.017 ( 2.776 4.891 0.828) 5.684 3.312 ( 5.708 3.707 0.106) 6.807 3.594 ( 4.008 -6.041 0.236) 7.253 3.950 ( 1.179 -0.045 1.778) 2.134 5.647 ( -3.809 5.340 0.671) 6.593 5.992 ( -7.492 -8.108 1.669) 11.165 6.318 ( -8.084 -0.363 1.372) 8.207 6.353 ( 6.193 -0.615 1.172) 6.333 6.662 ( 5.686 8.468 -2.411) 10.481 6.973 ( 2.224 -3.911 0.285) 4.508 8.210 ( -1.782 1.013 0.026) 2.051 8.308 ( -3.281 -1.061 0.140) 3.451 8.358 ( 0.529 0.453 0.050) 0.698 8.836 ( 0.170 -0.536 0.153) 0.583 8.910 ( -0.589 -3.146 -0.540) 3.246 9.023 ( -5.957 0.830 -0.194) 6.017 9.133 ( 3.562 0.436 0.159) 3.592 9.198 ( 2.761 4.427 0.296) 5.226 9.386 ( 2.257 -2.395 -0.637) 3.352 9.595 ( 0.058 0.137 -0.255) 0.295 9.670 ( -0.062 -0.009 -0.222) 0.230 9.674 ( -0.185 -0.194 -0.820) 0.863 11.892 ( -0.272 -0.055 0.049) 0.282 11.917 ( 0.629 0.058 0.153) 0.650 13.984 ( 0.877 -0.815 -0.245) 1.222 14.063 ( -1.488 1.275 0.038) 1.960 14.180 ( 0.996 0.024 0.168) 1.010 14.327 ( -0.155 -0.476 0.136) 0.519 20.917 ( -0.376 -1.022 -0.224) 1.111 21.012 ( 6.021 1.250 0.806) 6.202 ======================= Grid point 233 (53/55) ======================= q-point: (-0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -1.060 -2.163 4.710) 5.290 1.159 ( -8.743 -1.952 4.566) 10.055 1.263 ( -0.364 0.441 -5.505) 5.534 1.970 ( 1.990 4.954 1.305) 5.496 2.094 ( 0.266 -3.238 -1.616) 3.629 2.135 ( 5.344 1.621 -0.696) 5.628 2.427 ( -2.107 0.559 -3.645) 4.247 2.600 ( -8.200 -2.977 -0.240) 8.727 2.975 ( 12.970 -0.642 -0.107) 12.987 3.158 ( 5.735 4.301 1.018) 7.240 3.498 ( 5.638 4.701 -1.054) 7.416 3.652 ( 10.151 -3.101 1.201) 10.682 3.990 ( 3.098 0.484 1.239) 3.372 5.602 ( -5.746 2.222 -0.556) 6.186 5.755 ( -8.944 -5.874 1.559) 10.813 6.041 ( -16.104 -0.623 1.407) 16.177 6.569 ( 11.595 0.570 0.497) 11.620 6.825 ( 3.988 3.755 -1.674) 5.728 7.000 ( 4.559 -1.180 0.797) 4.776 8.165 ( -3.457 -0.151 0.018) 3.461 8.221 ( -4.761 -1.035 0.184) 4.876 8.336 ( -2.848 -0.569 -0.091) 2.906 8.829 ( -0.821 -0.501 0.467) 1.069 8.849 ( -2.499 -1.151 -0.328) 2.771 8.950 ( -1.668 0.115 -0.496) 1.744 9.208 ( 3.744 0.493 0.311) 3.789 9.307 ( 3.516 3.161 -0.046) 4.728 9.416 ( 3.027 -1.233 -0.226) 3.276 9.600 ( 0.178 0.308 -0.330) 0.485 9.653 ( -1.200 -0.690 -0.768) 1.583 9.677 ( 0.431 0.123 -0.098) 0.458 11.886 ( -0.167 -0.043 0.023) 0.174 11.934 ( 0.978 0.176 0.228) 1.019 13.998 ( 1.179 -0.280 -0.209) 1.230 14.046 ( -1.197 0.484 -0.005) 1.291 14.207 ( 1.348 0.452 0.228) 1.440 14.311 ( -0.908 -0.591 0.013) 1.083 20.926 ( 1.696 0.150 -0.367) 1.742 21.201 ( 12.260 2.238 1.926) 12.611 ======================= Grid point 238 (54/55) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 1.597 1.363 -0.261) 2.116 1.205 ( -2.647 -0.539 -0.648) 2.778 1.293 ( 2.069 0.714 0.287) 2.208 2.004 ( 1.201 -0.898 0.040) 1.500 2.048 ( -1.460 -2.064 -0.558) 2.589 2.121 ( 1.580 4.923 -1.569) 5.403 2.471 ( 0.927 2.022 -2.426) 3.292 2.715 ( 0.350 1.762 0.170) 1.805 2.768 ( -1.574 -3.191 -0.226) 3.565 3.071 ( -2.884 -5.429 1.137) 6.252 3.424 ( -7.191 -6.272 0.035) 9.542 3.457 ( 0.637 -5.377 -0.689) 5.458 3.948 ( -0.859 -1.299 2.005) 2.539 5.741 ( 2.319 7.434 1.545) 7.939 5.868 ( 4.939 4.720 0.840) 6.883 6.323 ( 4.828 8.399 0.844) 9.724 6.348 ( -3.484 -7.434 0.047) 8.210 6.775 ( -3.452 -1.895 -0.264) 3.947 6.903 ( -1.453 -5.031 -0.301) 5.245 8.225 ( 1.340 2.465 -0.053) 2.806 8.292 ( 1.753 3.000 0.323) 3.489 8.364 ( 0.158 0.251 0.006) 0.297 8.835 ( 0.288 -0.084 0.077) 0.309 8.867 ( 0.063 0.713 -0.460) 0.851 9.031 ( 3.083 5.777 0.099) 6.549 9.136 ( -1.806 -3.474 -0.070) 3.916 9.284 ( -0.657 -1.847 -0.340) 1.990 9.329 ( -2.559 -4.025 -0.034) 4.769 9.598 ( -0.099 -0.233 -0.350) 0.433 9.666 ( 0.257 0.635 -0.572) 0.893 9.674 ( -0.037 -0.008 -0.439) 0.441 11.891 ( 0.173 0.308 0.046) 0.356 11.918 ( -0.425 -0.745 0.159) 0.873 13.975 ( -0.491 -0.891 -0.241) 1.045 14.079 ( 1.062 1.737 -0.033) 2.036 14.180 ( -0.889 -1.506 0.164) 1.756 14.319 ( 0.155 0.385 0.219) 0.469 20.905 ( -0.177 -0.369 -0.376) 0.556 21.026 ( -3.823 -6.562 0.942) 7.653 ======================= Grid point 239 (55/55) ======================= q-point: ( 0.38 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -1.272 1.574 -1.986) 2.835 1.138 ( 2.486 -3.231 -2.457) 4.760 1.318 ( 0.439 -1.266 1.978) 2.389 1.998 ( -2.104 2.903 -0.038) 3.585 2.024 ( 0.039 0.085 -0.817) 0.822 2.194 ( -0.525 1.462 -1.254) 1.997 2.492 ( -0.758 1.387 -1.926) 2.491 2.648 ( 2.120 -3.588 -1.335) 4.376 2.849 ( -2.154 4.075 0.978) 4.712 2.981 ( 1.793 -3.416 1.352) 4.088 3.303 ( -1.534 3.018 -0.497) 3.422 3.436 ( 4.175 -7.717 -0.534) 8.790 3.934 ( 0.227 -0.341 2.258) 2.295 5.807 ( -4.529 8.962 1.541) 10.159 5.990 ( 1.791 -5.200 1.591) 5.725 6.173 ( 2.935 -3.925 0.468) 4.924 6.501 ( -2.768 3.132 0.431) 4.202 6.698 ( -2.166 6.094 -0.700) 6.505 6.861 ( 3.424 -6.849 -0.262) 7.662 8.252 ( -0.885 1.589 -0.146) 1.825 8.341 ( 0.009 -0.128 0.258) 0.288 8.348 ( -0.174 0.382 0.241) 0.484 8.837 ( -0.457 0.577 -0.193) 0.760 8.874 ( 1.189 -1.808 -0.316) 2.187 9.094 ( 0.417 -0.773 -0.185) 0.897 9.135 ( -2.026 3.865 0.135) 4.366 9.212 ( -1.407 1.879 -0.022) 2.347 9.299 ( 2.855 -4.780 -0.284) 5.575 9.595 ( 0.020 -0.053 -0.321) 0.326 9.673 ( -0.131 0.049 -0.515) 0.534 9.673 ( 0.102 0.067 -0.683) 0.694 11.897 ( -0.145 0.258 0.074) 0.305 11.907 ( 0.218 -0.384 0.111) 0.455 13.965 ( 0.286 -0.507 -0.235) 0.628 14.106 ( -1.130 1.902 0.012) 2.212 14.156 ( 0.809 -1.365 0.112) 1.590 14.323 ( 0.082 -0.111 0.256) 0.291 20.913 ( 0.059 -0.161 -0.173) 0.243 20.942 ( 1.004 -1.681 0.250) 1.974 =================== 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 3/17472 10.0 74.517 74.517 75.368 -0.000 -0.000 -0.000 3/17472 20.0 29.712 29.712 28.081 -0.000 -0.000 -0.000 3/17472 30.0 16.131 16.131 14.941 -0.000 -0.000 -0.000 3/17472 40.0 11.051 11.051 9.953 -0.000 -0.000 -0.000 3/17472 50.0 8.627 8.627 7.472 -0.000 -0.000 -0.000 3/17472 60.0 7.242 7.242 6.002 -0.000 -0.000 -0.000 3/17472 70.0 6.332 6.332 5.028 -0.000 -0.000 -0.000 3/17472 80.0 5.669 5.669 4.331 -0.000 -0.000 -0.000 3/17472 90.0 5.150 5.150 3.808 -0.000 -0.000 -0.000 3/17472 100.0 4.726 4.726 3.399 -0.000 -0.000 -0.000 3/17472 110.0 4.370 4.370 3.070 -0.000 -0.000 -0.000 3/17472 120.0 4.064 4.064 2.800 -0.000 -0.000 -0.000 3/17472 130.0 3.799 3.799 2.575 -0.000 -0.000 -0.000 3/17472 140.0 3.567 3.567 2.384 -0.000 -0.000 -0.000 3/17472 150.0 3.362 3.362 2.220 -0.000 -0.000 -0.000 3/17472 160.0 3.179 3.179 2.078 -0.000 -0.000 -0.000 3/17472 170.0 3.017 3.017 1.953 -0.000 -0.000 -0.000 3/17472 180.0 2.870 2.870 1.844 -0.000 -0.000 -0.000 3/17472 190.0 2.738 2.738 1.746 -0.000 -0.000 -0.000 3/17472 200.0 2.618 2.618 1.659 -0.000 -0.000 -0.000 3/17472 210.0 2.509 2.509 1.581 -0.000 -0.000 -0.000 3/17472 220.0 2.410 2.410 1.510 -0.000 -0.000 -0.000 3/17472 230.0 2.318 2.318 1.445 -0.000 -0.000 -0.000 3/17472 240.0 2.234 2.234 1.386 -0.000 -0.000 -0.000 3/17472 250.0 2.156 2.156 1.332 -0.000 -0.000 -0.000 3/17472 260.0 2.083 2.083 1.283 -0.000 -0.000 -0.000 3/17472 270.0 2.016 2.016 1.237 -0.000 -0.000 -0.000 3/17472 280.0 1.953 1.953 1.194 -0.000 -0.000 -0.000 3/17472 290.0 1.895 1.895 1.154 -0.000 -0.000 -0.000 3/17472 300.0 1.839 1.839 1.117 -0.000 -0.000 -0.000 3/17472 310.0 1.788 1.788 1.083 -0.000 -0.000 -0.000 3/17472 320.0 1.739 1.739 1.051 -0.000 -0.000 -0.000 3/17472 330.0 1.693 1.693 1.020 -0.000 -0.000 -0.000 3/17472 340.0 1.649 1.649 0.991 -0.000 -0.000 -0.000 3/17472 350.0 1.608 1.608 0.964 -0.000 -0.000 -0.000 3/17472 360.0 1.569 1.569 0.939 -0.000 -0.000 -0.000 3/17472 370.0 1.532 1.532 0.915 -0.000 -0.000 -0.000 3/17472 380.0 1.496 1.496 0.892 -0.000 -0.000 -0.000 3/17472 390.0 1.462 1.462 0.870 -0.000 -0.000 -0.000 3/17472 400.0 1.430 1.430 0.849 -0.000 -0.000 -0.000 3/17472 410.0 1.399 1.399 0.829 -0.000 -0.000 -0.000 3/17472 420.0 1.370 1.370 0.810 -0.000 -0.000 -0.000 3/17472 430.0 1.342 1.342 0.792 -0.000 -0.000 -0.000 3/17472 440.0 1.315 1.315 0.775 -0.000 -0.000 -0.000 3/17472 450.0 1.289 1.289 0.759 -0.000 -0.000 -0.000 3/17472 460.0 1.264 1.264 0.743 -0.000 -0.000 -0.000 3/17472 470.0 1.240 1.240 0.728 -0.000 -0.000 -0.000 3/17472 480.0 1.217 1.217 0.713 -0.000 -0.000 -0.000 3/17472 490.0 1.194 1.194 0.699 -0.000 -0.000 -0.000 3/17472 500.0 1.173 1.173 0.686 -0.000 -0.000 -0.000 3/17472 510.0 1.152 1.152 0.673 -0.000 -0.000 -0.000 3/17472 520.0 1.132 1.132 0.661 -0.000 -0.000 -0.000 3/17472 530.0 1.113 1.113 0.649 -0.000 -0.000 -0.000 3/17472 540.0 1.095 1.095 0.637 -0.000 -0.000 -0.000 3/17472 550.0 1.077 1.077 0.626 -0.000 -0.000 -0.000 3/17472 560.0 1.059 1.059 0.615 -0.000 -0.000 -0.000 3/17472 570.0 1.042 1.042 0.605 -0.000 -0.000 -0.000 3/17472 580.0 1.026 1.026 0.595 -0.000 -0.000 -0.000 3/17472 590.0 1.010 1.010 0.585 -0.000 -0.000 -0.000 3/17472 600.0 0.995 0.995 0.576 -0.000 -0.000 -0.000 3/17472 610.0 0.980 0.980 0.567 -0.000 -0.000 -0.000 3/17472 620.0 0.966 0.966 0.558 -0.000 -0.000 -0.000 3/17472 630.0 0.952 0.952 0.549 -0.000 -0.000 -0.000 3/17472 640.0 0.938 0.938 0.541 -0.000 -0.000 -0.000 3/17472 650.0 0.925 0.925 0.533 -0.000 -0.000 -0.000 3/17472 660.0 0.912 0.912 0.525 -0.000 -0.000 -0.000 3/17472 670.0 0.899 0.899 0.518 -0.000 -0.000 -0.000 3/17472 680.0 0.887 0.887 0.510 -0.000 -0.000 -0.000 3/17472 690.0 0.875 0.875 0.503 -0.000 -0.000 -0.000 3/17472 700.0 0.864 0.864 0.496 -0.000 -0.000 -0.000 3/17472 710.0 0.853 0.853 0.489 -0.000 -0.000 -0.000 3/17472 720.0 0.842 0.842 0.483 -0.000 -0.000 -0.000 3/17472 730.0 0.831 0.831 0.476 -0.000 -0.000 -0.000 3/17472 740.0 0.821 0.821 0.470 -0.000 -0.000 -0.000 3/17472 750.0 0.810 0.810 0.464 -0.000 -0.000 -0.000 3/17472 760.0 0.800 0.800 0.458 -0.000 -0.000 -0.000 3/17472 770.0 0.791 0.791 0.452 -0.000 -0.000 -0.000 3/17472 780.0 0.781 0.781 0.447 -0.000 -0.000 -0.000 3/17472 790.0 0.772 0.772 0.441 -0.000 -0.000 -0.000 3/17472 800.0 0.763 0.763 0.436 -0.000 -0.000 -0.000 3/17472 810.0 0.754 0.754 0.431 -0.000 -0.000 -0.000 3/17472 820.0 0.746 0.746 0.425 -0.000 -0.000 -0.000 3/17472 830.0 0.737 0.737 0.420 -0.000 -0.000 -0.000 3/17472 840.0 0.729 0.729 0.416 -0.000 -0.000 -0.000 3/17472 850.0 0.721 0.721 0.411 -0.000 -0.000 -0.000 3/17472 860.0 0.713 0.713 0.406 -0.000 -0.000 -0.000 3/17472 870.0 0.706 0.706 0.402 -0.000 -0.000 -0.000 3/17472 880.0 0.698 0.698 0.397 -0.000 -0.000 -0.000 3/17472 890.0 0.691 0.691 0.393 -0.000 -0.000 -0.000 3/17472 900.0 0.684 0.684 0.388 -0.000 -0.000 -0.000 3/17472 910.0 0.676 0.676 0.384 -0.000 -0.000 -0.000 3/17472 920.0 0.670 0.670 0.380 -0.000 -0.000 -0.000 3/17472 930.0 0.663 0.663 0.376 -0.000 -0.000 -0.000 3/17472 940.0 0.656 0.656 0.372 -0.000 -0.000 -0.000 3/17472 950.0 0.650 0.650 0.368 -0.000 -0.000 -0.000 3/17472 960.0 0.643 0.643 0.365 -0.000 -0.000 -0.000 3/17472 970.0 0.637 0.637 0.361 -0.000 -0.000 -0.000 3/17472 980.0 0.631 0.631 0.357 -0.000 -0.000 -0.000 3/17472 990.0 0.625 0.625 0.354 -0.000 -0.000 -0.000 3/17472 1000.0 0.619 0.619 0.350 -0.000 -0.000 -0.000 3/17472 Thermal conductivity related properties were written into "kappa-m887.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:19:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|