----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:20:49]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.390746560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.555816680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.584157960000000 Atomic positions (fractional): *1 Cs 0.00000000000000 0.99239268459959 0.49388906797614 132.905 2 Cs 0.50000000000000 0.00760731540041 0.99388906797614 132.905 *3 Cl 0.00000000000000 0.46046314670694 0.02778492648631 35.453 4 Cl 0.50000000000000 0.53953685329306 0.52778492648631 35.453 *5 O 0.81180469777132 0.50694214162063 0.16056942952363 15.999 6 O 0.18819530222868 0.50694214162063 0.16056942952363 15.999 *7 O 0.50000000000000 0.85853695882391 0.47018980649030 15.999 8 O 0.68819530222868 0.49305785837937 0.66056942952363 15.999 9 O 0.31180469777132 0.49305785837937 0.66056942952363 15.999 10 O 0.00000000000000 0.14146304117609 0.97018980649030 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.390746560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.555816680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.584157960000000 Atomic positions (fractional): *1 Cs 0.00000000000000 0.99239268459959 0.49388906797614 132.905 > 1 2 Cs 0.50000000000000 0.00760731540041 0.99388906797614 132.905 > 2 *3 Cl 0.00000000000000 0.46046314670694 0.02778492648631 35.453 > 3 4 Cl 0.50000000000000 0.53953685329306 0.52778492648631 35.453 > 4 *5 O 0.81180469777132 0.50694214162063 0.16056942952363 15.999 > 5 6 O 0.18819530222868 0.50694214162063 0.16056942952363 15.999 > 6 *7 O 0.50000000000000 0.85853695882391 0.47018980649030 15.999 > 7 8 O 0.68819530222868 0.49305785837937 0.66056942952363 15.999 > 8 9 O 0.31180469777132 0.49305785837937 0.66056942952363 15.999 > 9 10 O 0.00000000000000 0.14146304117609 0.97018980649030 15.999 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.781493120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.667450040000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.168315920000000 Atomic positions (fractional): *1 Cs 0.00000000000000 0.33079756153320 0.24694453398807 132.905 > 1 2 Cs 0.50000000000000 0.33079756153320 0.24694453398807 132.905 > 1 3 Cs 0.00000000000000 0.66413089486653 0.24694453398807 132.905 > 1 4 Cs 0.50000000000000 0.66413089486653 0.24694453398807 132.905 > 1 5 Cs 0.00000000000000 0.99746422819986 0.24694453398807 132.905 > 1 6 Cs 0.50000000000000 0.99746422819986 0.24694453398807 132.905 > 1 7 Cs 0.00000000000000 0.33079756153320 0.74694453398807 132.905 > 1 8 Cs 0.50000000000000 0.33079756153320 0.74694453398807 132.905 > 1 9 Cs 0.00000000000000 0.66413089486653 0.74694453398807 132.905 > 1 10 Cs 0.50000000000000 0.66413089486653 0.74694453398807 132.905 > 1 11 Cs 0.00000000000000 0.99746422819986 0.74694453398807 132.905 > 1 12 Cs 0.50000000000000 0.99746422819986 0.74694453398807 132.905 > 1 13 Cs 0.25000000000000 0.00253577180014 0.49694453398807 132.905 > 2 14 Cs 0.75000000000000 0.00253577180014 0.49694453398807 132.905 > 2 15 Cs 0.25000000000000 0.33586910513347 0.49694453398807 132.905 > 2 16 Cs 0.75000000000000 0.33586910513347 0.49694453398807 132.905 > 2 17 Cs 0.25000000000000 0.66920243846680 0.49694453398807 132.905 > 2 18 Cs 0.75000000000000 0.66920243846680 0.49694453398807 132.905 > 2 19 Cs 0.25000000000000 0.00253577180014 0.99694453398807 132.905 > 2 20 Cs 0.75000000000000 0.00253577180014 0.99694453398807 132.905 > 2 21 Cs 0.25000000000000 0.33586910513347 0.99694453398807 132.905 > 2 22 Cs 0.75000000000000 0.33586910513347 0.99694453398807 132.905 > 2 23 Cs 0.25000000000000 0.66920243846680 0.99694453398807 132.905 > 2 24 Cs 0.75000000000000 0.66920243846680 0.99694453398807 132.905 > 2 *25 Cl 0.00000000000000 0.15348771556898 0.01389246324316 35.453 > 3 26 Cl 0.50000000000000 0.15348771556898 0.01389246324316 35.453 > 3 27 Cl 0.00000000000000 0.48682104890231 0.01389246324316 35.453 > 3 28 Cl 0.50000000000000 0.48682104890231 0.01389246324316 35.453 > 3 29 Cl 0.00000000000000 0.82015438223565 0.01389246324316 35.453 > 3 30 Cl 0.50000000000000 0.82015438223565 0.01389246324316 35.453 > 3 31 Cl 0.00000000000000 0.15348771556898 0.51389246324316 35.453 > 3 32 Cl 0.50000000000000 0.15348771556898 0.51389246324316 35.453 > 3 33 Cl 0.00000000000000 0.48682104890231 0.51389246324316 35.453 > 3 34 Cl 0.50000000000000 0.48682104890231 0.51389246324316 35.453 > 3 35 Cl 0.00000000000000 0.82015438223565 0.51389246324316 35.453 > 3 36 Cl 0.50000000000000 0.82015438223565 0.51389246324316 35.453 > 3 37 Cl 0.25000000000000 0.17984561776435 0.26389246324316 35.453 > 4 38 Cl 0.75000000000000 0.17984561776435 0.26389246324316 35.453 > 4 39 Cl 0.25000000000000 0.51317895109769 0.26389246324316 35.453 > 4 40 Cl 0.75000000000000 0.51317895109769 0.26389246324316 35.453 > 4 41 Cl 0.25000000000000 0.84651228443102 0.26389246324316 35.453 > 4 42 Cl 0.75000000000000 0.84651228443102 0.26389246324316 35.453 > 4 43 Cl 0.25000000000000 0.17984561776435 0.76389246324316 35.453 > 4 44 Cl 0.75000000000000 0.17984561776435 0.76389246324316 35.453 > 4 45 Cl 0.25000000000000 0.51317895109769 0.76389246324316 35.453 > 4 46 Cl 0.75000000000000 0.51317895109769 0.76389246324316 35.453 > 4 47 Cl 0.25000000000000 0.84651228443102 0.76389246324316 35.453 > 4 48 Cl 0.75000000000000 0.84651228443102 0.76389246324316 35.453 > 4 *49 O 0.40590234888566 0.16898071387354 0.08028471476182 15.999 > 5 50 O 0.90590234888566 0.16898071387354 0.08028471476182 15.999 > 5 51 O 0.40590234888566 0.50231404720688 0.08028471476182 15.999 > 5 52 O 0.90590234888566 0.50231404720688 0.08028471476182 15.999 > 5 53 O 0.40590234888566 0.83564738054021 0.08028471476182 15.999 > 5 54 O 0.90590234888566 0.83564738054021 0.08028471476182 15.999 > 5 55 O 0.40590234888566 0.16898071387354 0.58028471476182 15.999 > 5 56 O 0.90590234888566 0.16898071387354 0.58028471476182 15.999 > 5 57 O 0.40590234888566 0.50231404720688 0.58028471476182 15.999 > 5 58 O 0.90590234888566 0.50231404720688 0.58028471476182 15.999 > 5 59 O 0.40590234888566 0.83564738054021 0.58028471476182 15.999 > 5 60 O 0.90590234888566 0.83564738054021 0.58028471476182 15.999 > 5 61 O 0.09409765111434 0.16898071387354 0.08028471476182 15.999 > 6 62 O 0.59409765111434 0.16898071387354 0.08028471476182 15.999 > 6 63 O 0.09409765111434 0.50231404720688 0.08028471476182 15.999 > 6 64 O 0.59409765111434 0.50231404720688 0.08028471476182 15.999 > 6 65 O 0.09409765111434 0.83564738054021 0.08028471476182 15.999 > 6 66 O 0.59409765111434 0.83564738054021 0.08028471476182 15.999 > 6 67 O 0.09409765111434 0.16898071387354 0.58028471476182 15.999 > 6 68 O 0.59409765111434 0.16898071387354 0.58028471476182 15.999 > 6 69 O 0.09409765111434 0.50231404720688 0.58028471476182 15.999 > 6 70 O 0.59409765111434 0.50231404720688 0.58028471476182 15.999 > 6 71 O 0.09409765111434 0.83564738054021 0.58028471476182 15.999 > 6 72 O 0.59409765111434 0.83564738054021 0.58028471476182 15.999 > 6 *73 O 0.25000000000000 0.28617898627464 0.23509490324515 15.999 > 7 74 O 0.75000000000000 0.28617898627464 0.23509490324515 15.999 > 7 75 O 0.25000000000000 0.61951231960797 0.23509490324515 15.999 > 7 76 O 0.75000000000000 0.61951231960797 0.23509490324515 15.999 > 7 77 O 0.25000000000000 0.95284565294130 0.23509490324515 15.999 > 7 78 O 0.75000000000000 0.95284565294130 0.23509490324515 15.999 > 7 79 O 0.25000000000000 0.28617898627464 0.73509490324515 15.999 > 7 80 O 0.75000000000000 0.28617898627464 0.73509490324515 15.999 > 7 81 O 0.25000000000000 0.61951231960797 0.73509490324515 15.999 > 7 82 O 0.75000000000000 0.61951231960797 0.73509490324515 15.999 > 7 83 O 0.25000000000000 0.95284565294130 0.73509490324515 15.999 > 7 84 O 0.75000000000000 0.95284565294130 0.73509490324515 15.999 > 7 85 O 0.34409765111434 0.16435261945979 0.33028471476182 15.999 > 8 86 O 0.84409765111434 0.16435261945979 0.33028471476182 15.999 > 8 87 O 0.34409765111434 0.49768595279312 0.33028471476182 15.999 > 8 88 O 0.84409765111434 0.49768595279312 0.33028471476182 15.999 > 8 89 O 0.34409765111434 0.83101928612646 0.33028471476182 15.999 > 8 90 O 0.84409765111434 0.83101928612646 0.33028471476182 15.999 > 8 91 O 0.34409765111434 0.16435261945979 0.83028471476182 15.999 > 8 92 O 0.84409765111434 0.16435261945979 0.83028471476182 15.999 > 8 93 O 0.34409765111434 0.49768595279312 0.83028471476182 15.999 > 8 94 O 0.84409765111434 0.49768595279312 0.83028471476182 15.999 > 8 95 O 0.34409765111434 0.83101928612646 0.83028471476182 15.999 > 8 96 O 0.84409765111434 0.83101928612646 0.83028471476182 15.999 > 8 97 O 0.15590234888566 0.16435261945979 0.33028471476182 15.999 > 9 98 O 0.65590234888566 0.16435261945979 0.33028471476182 15.999 > 9 99 O 0.15590234888566 0.49768595279312 0.33028471476182 15.999 > 9 100 O 0.65590234888566 0.49768595279312 0.33028471476182 15.999 > 9 101 O 0.15590234888566 0.83101928612646 0.33028471476182 15.999 > 9 102 O 0.65590234888566 0.83101928612646 0.33028471476182 15.999 > 9 103 O 0.15590234888566 0.16435261945979 0.83028471476182 15.999 > 9 104 O 0.65590234888566 0.16435261945979 0.83028471476182 15.999 > 9 105 O 0.15590234888566 0.49768595279312 0.83028471476182 15.999 > 9 106 O 0.65590234888566 0.49768595279312 0.83028471476182 15.999 > 9 107 O 0.15590234888566 0.83101928612646 0.83028471476182 15.999 > 9 108 O 0.65590234888566 0.83101928612646 0.83028471476182 15.999 > 9 109 O 0.00000000000000 0.04715434705870 0.48509490324515 15.999 > 10 110 O 0.50000000000000 0.04715434705870 0.48509490324515 15.999 > 10 111 O 0.00000000000000 0.38048768039203 0.48509490324515 15.999 > 10 112 O 0.50000000000000 0.38048768039203 0.48509490324515 15.999 > 10 113 O 0.00000000000000 0.71382101372536 0.48509490324515 15.999 > 10 114 O 0.50000000000000 0.71382101372536 0.48509490324515 15.999 > 10 115 O 0.00000000000000 0.04715434705870 0.98509490324515 15.999 > 10 116 O 0.50000000000000 0.04715434705870 0.98509490324515 15.999 > 10 117 O 0.00000000000000 0.38048768039203 0.98509490324515 15.999 > 10 118 O 0.50000000000000 0.38048768039203 0.98509490324515 15.999 > 10 119 O 0.00000000000000 0.71382101372536 0.98509490324515 15.999 > 10 120 O 0.50000000000000 0.71382101372536 0.98509490324515 15.999 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7156889 0.0000000 0.0000000 0.0000000 2.5819488 0.0000000 0.0000000 0.0000000 2.4778974 -------------------------- Born effective charges -------------------------- 1 Cs 1.4088823 0.0000000 0.0000000 0.0000000 1.3557515 0.1220413 0.0000000 0.0428321 1.2995505 2 Cs 1.4088823 0.0000000 0.0000000 0.0000000 1.3557515 -0.1220413 0.0000000 -0.0428321 1.2995505 3 Cl 2.9113122 0.0000000 0.0000000 0.0000000 2.1826508 0.8191476 0.0000000 0.9495541 1.6019364 4 Cl 2.9113122 0.0000000 0.0000000 0.0000000 2.1826508 -0.8191476 0.0000000 -0.9495541 1.6019364 5 O -1.7314364 0.0993532 0.7041435 0.3372535 -0.8396348 -0.3175253 0.3422071 -0.1116627 -1.0140437 6 O -1.7314364 -0.0993532 -0.7041435 -0.3372535 -0.8396348 -0.3175253 -0.3422071 -0.1116627 -1.0140437 7 O -0.8573216 0.0000000 0.0000000 0.0000000 -1.8591326 0.2491883 0.0000000 0.8114570 -0.8733994 8 O -1.7314364 0.0993532 -0.7041435 0.3372535 -0.8396348 0.3175253 -0.3422071 0.1116627 -1.0140437 9 O -1.7314364 -0.0993532 0.7041435 -0.3372535 -0.8396348 0.3175253 0.3422071 0.1116627 -1.0140437 10 O -0.8573216 0.0000000 0.0000000 0.0000000 -1.8591326 -0.2491883 0.0000000 -0.8114570 -0.8733994 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1407 Number of blocks in projector: 1407 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 354 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 187 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 187 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 187 Use standard eigh solver. Tree of FC basis block matrices: - (1407, 1383), data: False |-- (187, 183), data: True |-- (187, 183), data: True |-- (187, 183), data: True |-- (246, 244), data: True |-- (246, 244), data: True |-- (354, 346), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 320 - Time: 1.964 Solver_block: 200 / 320 - Time: 1.981 Solver_block: 300 / 320 - Time: 1.991 Solver_block: 320 / 320 - Time: 0.480 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.514 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1407 Number of blocks in projector: 1407 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 354 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 187 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 187 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 187 Use standard eigh solver. Tree of FC basis block matrices: - (1407, 1383), data: False |-- (187, 183), data: True |-- (187, 183), data: True |-- (187, 183), data: True |-- (246, 244), data: True |-- (246, 244), data: True |-- (354, 346), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:21:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:21:10]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.390746560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.555816680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.584157960000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.99239268459959 0.49388906797614 132.905 2 Cs 0.50000000000000 0.00760731540041 0.99388906797614 132.905 3 Cl 0.00000000000000 0.46046314670694 0.02778492648631 35.453 4 Cl 0.50000000000000 0.53953685329306 0.52778492648631 35.453 5 O 0.81180469777132 0.50694214162063 0.16056942952363 15.999 6 O 0.18819530222868 0.50694214162063 0.16056942952363 15.999 7 O 0.50000000000000 0.85853695882391 0.47018980649030 15.999 8 O 0.68819530222868 0.49305785837937 0.66056942952363 15.999 9 O 0.31180469777132 0.49305785837937 0.66056942952363 15.999 10 O 0.00000000000000 0.14146304117609 0.97018980649030 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.781493120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.667450040000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.168315920000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.33079756153320 0.24694453398807 132.905 > 1 2 Cs 0.50000000000000 0.33079756153320 0.24694453398807 132.905 > 1 3 Cs 0.00000000000000 0.66413089486653 0.24694453398807 132.905 > 1 4 Cs 0.50000000000000 0.66413089486653 0.24694453398807 132.905 > 1 5 Cs 0.00000000000000 0.99746422819986 0.24694453398807 132.905 > 1 6 Cs 0.50000000000000 0.99746422819986 0.24694453398807 132.905 > 1 7 Cs 0.00000000000000 0.33079756153320 0.74694453398807 132.905 > 1 8 Cs 0.50000000000000 0.33079756153320 0.74694453398807 132.905 > 1 9 Cs 0.00000000000000 0.66413089486653 0.74694453398807 132.905 > 1 10 Cs 0.50000000000000 0.66413089486653 0.74694453398807 132.905 > 1 11 Cs 0.00000000000000 0.99746422819986 0.74694453398807 132.905 > 1 12 Cs 0.50000000000000 0.99746422819986 0.74694453398807 132.905 > 1 13 Cs 0.25000000000000 0.00253577180014 0.49694453398807 132.905 > 13 14 Cs 0.75000000000000 0.00253577180014 0.49694453398807 132.905 > 13 15 Cs 0.25000000000000 0.33586910513347 0.49694453398807 132.905 > 13 16 Cs 0.75000000000000 0.33586910513347 0.49694453398807 132.905 > 13 17 Cs 0.25000000000000 0.66920243846680 0.49694453398807 132.905 > 13 18 Cs 0.75000000000000 0.66920243846680 0.49694453398807 132.905 > 13 19 Cs 0.25000000000000 0.00253577180014 0.99694453398807 132.905 > 13 20 Cs 0.75000000000000 0.00253577180014 0.99694453398807 132.905 > 13 21 Cs 0.25000000000000 0.33586910513347 0.99694453398807 132.905 > 13 22 Cs 0.75000000000000 0.33586910513347 0.99694453398807 132.905 > 13 23 Cs 0.25000000000000 0.66920243846680 0.99694453398807 132.905 > 13 24 Cs 0.75000000000000 0.66920243846680 0.99694453398807 132.905 > 13 25 Cl 0.00000000000000 0.15348771556898 0.01389246324316 35.453 > 25 26 Cl 0.50000000000000 0.15348771556898 0.01389246324316 35.453 > 25 27 Cl 0.00000000000000 0.48682104890231 0.01389246324316 35.453 > 25 28 Cl 0.50000000000000 0.48682104890231 0.01389246324316 35.453 > 25 29 Cl 0.00000000000000 0.82015438223565 0.01389246324316 35.453 > 25 30 Cl 0.50000000000000 0.82015438223565 0.01389246324316 35.453 > 25 31 Cl 0.00000000000000 0.15348771556898 0.51389246324316 35.453 > 25 32 Cl 0.50000000000000 0.15348771556898 0.51389246324316 35.453 > 25 33 Cl 0.00000000000000 0.48682104890231 0.51389246324316 35.453 > 25 34 Cl 0.50000000000000 0.48682104890231 0.51389246324316 35.453 > 25 35 Cl 0.00000000000000 0.82015438223565 0.51389246324316 35.453 > 25 36 Cl 0.50000000000000 0.82015438223565 0.51389246324316 35.453 > 25 37 Cl 0.25000000000000 0.17984561776435 0.26389246324316 35.453 > 37 38 Cl 0.75000000000000 0.17984561776435 0.26389246324316 35.453 > 37 39 Cl 0.25000000000000 0.51317895109769 0.26389246324316 35.453 > 37 40 Cl 0.75000000000000 0.51317895109769 0.26389246324316 35.453 > 37 41 Cl 0.25000000000000 0.84651228443102 0.26389246324316 35.453 > 37 42 Cl 0.75000000000000 0.84651228443102 0.26389246324316 35.453 > 37 43 Cl 0.25000000000000 0.17984561776435 0.76389246324316 35.453 > 37 44 Cl 0.75000000000000 0.17984561776435 0.76389246324316 35.453 > 37 45 Cl 0.25000000000000 0.51317895109769 0.76389246324316 35.453 > 37 46 Cl 0.75000000000000 0.51317895109769 0.76389246324316 35.453 > 37 47 Cl 0.25000000000000 0.84651228443102 0.76389246324316 35.453 > 37 48 Cl 0.75000000000000 0.84651228443102 0.76389246324316 35.453 > 37 49 O 0.40590234888566 0.16898071387354 0.08028471476182 15.999 > 49 50 O 0.90590234888566 0.16898071387354 0.08028471476182 15.999 > 49 51 O 0.40590234888566 0.50231404720688 0.08028471476182 15.999 > 49 52 O 0.90590234888566 0.50231404720688 0.08028471476182 15.999 > 49 53 O 0.40590234888566 0.83564738054021 0.08028471476182 15.999 > 49 54 O 0.90590234888566 0.83564738054021 0.08028471476182 15.999 > 49 55 O 0.40590234888566 0.16898071387354 0.58028471476182 15.999 > 49 56 O 0.90590234888566 0.16898071387354 0.58028471476182 15.999 > 49 57 O 0.40590234888566 0.50231404720688 0.58028471476182 15.999 > 49 58 O 0.90590234888566 0.50231404720688 0.58028471476182 15.999 > 49 59 O 0.40590234888566 0.83564738054021 0.58028471476182 15.999 > 49 60 O 0.90590234888566 0.83564738054021 0.58028471476182 15.999 > 49 61 O 0.09409765111434 0.16898071387354 0.08028471476182 15.999 > 61 62 O 0.59409765111434 0.16898071387354 0.08028471476182 15.999 > 61 63 O 0.09409765111434 0.50231404720688 0.08028471476182 15.999 > 61 64 O 0.59409765111434 0.50231404720688 0.08028471476182 15.999 > 61 65 O 0.09409765111434 0.83564738054021 0.08028471476182 15.999 > 61 66 O 0.59409765111434 0.83564738054021 0.08028471476182 15.999 > 61 67 O 0.09409765111434 0.16898071387354 0.58028471476182 15.999 > 61 68 O 0.59409765111434 0.16898071387354 0.58028471476182 15.999 > 61 69 O 0.09409765111434 0.50231404720688 0.58028471476182 15.999 > 61 70 O 0.59409765111434 0.50231404720688 0.58028471476182 15.999 > 61 71 O 0.09409765111434 0.83564738054021 0.58028471476182 15.999 > 61 72 O 0.59409765111434 0.83564738054021 0.58028471476182 15.999 > 61 73 O 0.25000000000000 0.28617898627464 0.23509490324515 15.999 > 73 74 O 0.75000000000000 0.28617898627464 0.23509490324515 15.999 > 73 75 O 0.25000000000000 0.61951231960797 0.23509490324515 15.999 > 73 76 O 0.75000000000000 0.61951231960797 0.23509490324515 15.999 > 73 77 O 0.25000000000000 0.95284565294130 0.23509490324515 15.999 > 73 78 O 0.75000000000000 0.95284565294130 0.23509490324515 15.999 > 73 79 O 0.25000000000000 0.28617898627464 0.73509490324515 15.999 > 73 80 O 0.75000000000000 0.28617898627464 0.73509490324515 15.999 > 73 81 O 0.25000000000000 0.61951231960797 0.73509490324515 15.999 > 73 82 O 0.75000000000000 0.61951231960797 0.73509490324515 15.999 > 73 83 O 0.25000000000000 0.95284565294130 0.73509490324515 15.999 > 73 84 O 0.75000000000000 0.95284565294130 0.73509490324515 15.999 > 73 85 O 0.34409765111434 0.16435261945979 0.33028471476182 15.999 > 85 86 O 0.84409765111434 0.16435261945979 0.33028471476182 15.999 > 85 87 O 0.34409765111434 0.49768595279312 0.33028471476182 15.999 > 85 88 O 0.84409765111434 0.49768595279312 0.33028471476182 15.999 > 85 89 O 0.34409765111434 0.83101928612646 0.33028471476182 15.999 > 85 90 O 0.84409765111434 0.83101928612646 0.33028471476182 15.999 > 85 91 O 0.34409765111434 0.16435261945979 0.83028471476182 15.999 > 85 92 O 0.84409765111434 0.16435261945979 0.83028471476182 15.999 > 85 93 O 0.34409765111434 0.49768595279312 0.83028471476182 15.999 > 85 94 O 0.84409765111434 0.49768595279312 0.83028471476182 15.999 > 85 95 O 0.34409765111434 0.83101928612646 0.83028471476182 15.999 > 85 96 O 0.84409765111434 0.83101928612646 0.83028471476182 15.999 > 85 97 O 0.15590234888566 0.16435261945979 0.33028471476182 15.999 > 97 98 O 0.65590234888566 0.16435261945979 0.33028471476182 15.999 > 97 99 O 0.15590234888566 0.49768595279312 0.33028471476182 15.999 > 97 100 O 0.65590234888566 0.49768595279312 0.33028471476182 15.999 > 97 101 O 0.15590234888566 0.83101928612646 0.33028471476182 15.999 > 97 102 O 0.65590234888566 0.83101928612646 0.33028471476182 15.999 > 97 103 O 0.15590234888566 0.16435261945979 0.83028471476182 15.999 > 97 104 O 0.65590234888566 0.16435261945979 0.83028471476182 15.999 > 97 105 O 0.15590234888566 0.49768595279312 0.83028471476182 15.999 > 97 106 O 0.65590234888566 0.49768595279312 0.83028471476182 15.999 > 97 107 O 0.15590234888566 0.83101928612646 0.83028471476182 15.999 > 97 108 O 0.65590234888566 0.83101928612646 0.83028471476182 15.999 > 97 109 O 0.00000000000000 0.04715434705870 0.48509490324515 15.999 > 109 110 O 0.50000000000000 0.04715434705870 0.48509490324515 15.999 > 109 111 O 0.00000000000000 0.38048768039203 0.48509490324515 15.999 > 109 112 O 0.50000000000000 0.38048768039203 0.48509490324515 15.999 > 109 113 O 0.00000000000000 0.71382101372536 0.48509490324515 15.999 > 109 114 O 0.50000000000000 0.71382101372536 0.48509490324515 15.999 > 109 115 O 0.00000000000000 0.04715434705870 0.98509490324515 15.999 > 109 116 O 0.50000000000000 0.04715434705870 0.98509490324515 15.999 > 109 117 O 0.00000000000000 0.38048768039203 0.98509490324515 15.999 > 109 118 O 0.50000000000000 0.38048768039203 0.98509490324515 15.999 > 109 119 O 0.00000000000000 0.71382101372536 0.98509490324515 15.999 > 109 120 O 0.50000000000000 0.71382101372536 0.98509490324515 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7156889 0.0000000 0.0000000 0.0000000 2.5819488 0.0000000 0.0000000 0.0000000 2.4778974 -------------------------- Born effective charges -------------------------- 1 Cs 1.4088823 0.0000000 0.0000000 0.0000000 1.3557515 0.1220413 0.0000000 0.0428321 1.2995505 2 Cs 1.4088823 0.0000000 0.0000000 0.0000000 1.3557515 -0.1220413 0.0000000 -0.0428321 1.2995505 3 Cl 2.9113122 0.0000000 0.0000000 0.0000000 2.1826508 0.8191476 0.0000000 0.9495541 1.6019364 4 Cl 2.9113122 0.0000000 0.0000000 0.0000000 2.1826508 -0.8191476 0.0000000 -0.9495541 1.6019364 5 O -1.7314364 0.0993532 0.7041435 0.3372535 -0.8396348 -0.3175253 0.3422071 -0.1116627 -1.0140437 6 O -1.7314364 -0.0993532 -0.7041435 -0.3372535 -0.8396348 -0.3175253 -0.3422071 -0.1116627 -1.0140437 7 O -0.8573216 0.0000000 0.0000000 0.0000000 -1.8591326 0.2491883 0.0000000 0.8114570 -0.8733994 8 O -1.7314364 0.0993532 -0.7041435 0.3372535 -0.8396348 0.3175253 -0.3422071 0.1116627 -1.0140437 9 O -1.7314364 -0.0993532 0.7041435 -0.3372535 -0.8396348 0.3175253 0.3422071 0.1116627 -1.0140437 10 O -0.8573216 0.0000000 0.0000000 0.0000000 -1.8591326 -0.2491883 0.0000000 -0.8114570 -0.8733994 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (yyy) -0.00000006 (yyy) -0.00000006 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zy) -0.00000001 (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 2026-01-08 23:21:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:21:26]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.390746560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.555816680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.584157960000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.99239268459959 0.49388906797614 132.905 2 Cs 0.50000000000000 0.00760731540041 0.99388906797614 132.905 3 Cl 0.00000000000000 0.46046314670694 0.02778492648631 35.453 4 Cl 0.50000000000000 0.53953685329306 0.52778492648631 35.453 5 O 0.81180469777132 0.50694214162063 0.16056942952363 15.999 6 O 0.18819530222868 0.50694214162063 0.16056942952363 15.999 7 O 0.50000000000000 0.85853695882391 0.47018980649030 15.999 8 O 0.68819530222868 0.49305785837937 0.66056942952363 15.999 9 O 0.31180469777132 0.49305785837937 0.66056942952363 15.999 10 O 0.00000000000000 0.14146304117609 0.97018980649030 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.781493120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.667450040000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.168315920000000 Atomic positions (fractional): 1 Cs 0.00000000000000 0.33079756153320 0.24694453398807 132.905 > 1 2 Cs 0.50000000000000 0.33079756153320 0.24694453398807 132.905 > 1 3 Cs 0.00000000000000 0.66413089486653 0.24694453398807 132.905 > 1 4 Cs 0.50000000000000 0.66413089486653 0.24694453398807 132.905 > 1 5 Cs 0.00000000000000 0.99746422819986 0.24694453398807 132.905 > 1 6 Cs 0.50000000000000 0.99746422819986 0.24694453398807 132.905 > 1 7 Cs 0.00000000000000 0.33079756153320 0.74694453398807 132.905 > 1 8 Cs 0.50000000000000 0.33079756153320 0.74694453398807 132.905 > 1 9 Cs 0.00000000000000 0.66413089486653 0.74694453398807 132.905 > 1 10 Cs 0.50000000000000 0.66413089486653 0.74694453398807 132.905 > 1 11 Cs 0.00000000000000 0.99746422819986 0.74694453398807 132.905 > 1 12 Cs 0.50000000000000 0.99746422819986 0.74694453398807 132.905 > 1 13 Cs 0.25000000000000 0.00253577180014 0.49694453398807 132.905 > 13 14 Cs 0.75000000000000 0.00253577180014 0.49694453398807 132.905 > 13 15 Cs 0.25000000000000 0.33586910513347 0.49694453398807 132.905 > 13 16 Cs 0.75000000000000 0.33586910513347 0.49694453398807 132.905 > 13 17 Cs 0.25000000000000 0.66920243846680 0.49694453398807 132.905 > 13 18 Cs 0.75000000000000 0.66920243846680 0.49694453398807 132.905 > 13 19 Cs 0.25000000000000 0.00253577180014 0.99694453398807 132.905 > 13 20 Cs 0.75000000000000 0.00253577180014 0.99694453398807 132.905 > 13 21 Cs 0.25000000000000 0.33586910513347 0.99694453398807 132.905 > 13 22 Cs 0.75000000000000 0.33586910513347 0.99694453398807 132.905 > 13 23 Cs 0.25000000000000 0.66920243846680 0.99694453398807 132.905 > 13 24 Cs 0.75000000000000 0.66920243846680 0.99694453398807 132.905 > 13 25 Cl 0.00000000000000 0.15348771556898 0.01389246324316 35.453 > 25 26 Cl 0.50000000000000 0.15348771556898 0.01389246324316 35.453 > 25 27 Cl 0.00000000000000 0.48682104890231 0.01389246324316 35.453 > 25 28 Cl 0.50000000000000 0.48682104890231 0.01389246324316 35.453 > 25 29 Cl 0.00000000000000 0.82015438223565 0.01389246324316 35.453 > 25 30 Cl 0.50000000000000 0.82015438223565 0.01389246324316 35.453 > 25 31 Cl 0.00000000000000 0.15348771556898 0.51389246324316 35.453 > 25 32 Cl 0.50000000000000 0.15348771556898 0.51389246324316 35.453 > 25 33 Cl 0.00000000000000 0.48682104890231 0.51389246324316 35.453 > 25 34 Cl 0.50000000000000 0.48682104890231 0.51389246324316 35.453 > 25 35 Cl 0.00000000000000 0.82015438223565 0.51389246324316 35.453 > 25 36 Cl 0.50000000000000 0.82015438223565 0.51389246324316 35.453 > 25 37 Cl 0.25000000000000 0.17984561776435 0.26389246324316 35.453 > 37 38 Cl 0.75000000000000 0.17984561776435 0.26389246324316 35.453 > 37 39 Cl 0.25000000000000 0.51317895109769 0.26389246324316 35.453 > 37 40 Cl 0.75000000000000 0.51317895109769 0.26389246324316 35.453 > 37 41 Cl 0.25000000000000 0.84651228443102 0.26389246324316 35.453 > 37 42 Cl 0.75000000000000 0.84651228443102 0.26389246324316 35.453 > 37 43 Cl 0.25000000000000 0.17984561776435 0.76389246324316 35.453 > 37 44 Cl 0.75000000000000 0.17984561776435 0.76389246324316 35.453 > 37 45 Cl 0.25000000000000 0.51317895109769 0.76389246324316 35.453 > 37 46 Cl 0.75000000000000 0.51317895109769 0.76389246324316 35.453 > 37 47 Cl 0.25000000000000 0.84651228443102 0.76389246324316 35.453 > 37 48 Cl 0.75000000000000 0.84651228443102 0.76389246324316 35.453 > 37 49 O 0.40590234888566 0.16898071387354 0.08028471476182 15.999 > 49 50 O 0.90590234888566 0.16898071387354 0.08028471476182 15.999 > 49 51 O 0.40590234888566 0.50231404720688 0.08028471476182 15.999 > 49 52 O 0.90590234888566 0.50231404720688 0.08028471476182 15.999 > 49 53 O 0.40590234888566 0.83564738054021 0.08028471476182 15.999 > 49 54 O 0.90590234888566 0.83564738054021 0.08028471476182 15.999 > 49 55 O 0.40590234888566 0.16898071387354 0.58028471476182 15.999 > 49 56 O 0.90590234888566 0.16898071387354 0.58028471476182 15.999 > 49 57 O 0.40590234888566 0.50231404720688 0.58028471476182 15.999 > 49 58 O 0.90590234888566 0.50231404720688 0.58028471476182 15.999 > 49 59 O 0.40590234888566 0.83564738054021 0.58028471476182 15.999 > 49 60 O 0.90590234888566 0.83564738054021 0.58028471476182 15.999 > 49 61 O 0.09409765111434 0.16898071387354 0.08028471476182 15.999 > 61 62 O 0.59409765111434 0.16898071387354 0.08028471476182 15.999 > 61 63 O 0.09409765111434 0.50231404720688 0.08028471476182 15.999 > 61 64 O 0.59409765111434 0.50231404720688 0.08028471476182 15.999 > 61 65 O 0.09409765111434 0.83564738054021 0.08028471476182 15.999 > 61 66 O 0.59409765111434 0.83564738054021 0.08028471476182 15.999 > 61 67 O 0.09409765111434 0.16898071387354 0.58028471476182 15.999 > 61 68 O 0.59409765111434 0.16898071387354 0.58028471476182 15.999 > 61 69 O 0.09409765111434 0.50231404720688 0.58028471476182 15.999 > 61 70 O 0.59409765111434 0.50231404720688 0.58028471476182 15.999 > 61 71 O 0.09409765111434 0.83564738054021 0.58028471476182 15.999 > 61 72 O 0.59409765111434 0.83564738054021 0.58028471476182 15.999 > 61 73 O 0.25000000000000 0.28617898627464 0.23509490324515 15.999 > 73 74 O 0.75000000000000 0.28617898627464 0.23509490324515 15.999 > 73 75 O 0.25000000000000 0.61951231960797 0.23509490324515 15.999 > 73 76 O 0.75000000000000 0.61951231960797 0.23509490324515 15.999 > 73 77 O 0.25000000000000 0.95284565294130 0.23509490324515 15.999 > 73 78 O 0.75000000000000 0.95284565294130 0.23509490324515 15.999 > 73 79 O 0.25000000000000 0.28617898627464 0.73509490324515 15.999 > 73 80 O 0.75000000000000 0.28617898627464 0.73509490324515 15.999 > 73 81 O 0.25000000000000 0.61951231960797 0.73509490324515 15.999 > 73 82 O 0.75000000000000 0.61951231960797 0.73509490324515 15.999 > 73 83 O 0.25000000000000 0.95284565294130 0.73509490324515 15.999 > 73 84 O 0.75000000000000 0.95284565294130 0.73509490324515 15.999 > 73 85 O 0.34409765111434 0.16435261945979 0.33028471476182 15.999 > 85 86 O 0.84409765111434 0.16435261945979 0.33028471476182 15.999 > 85 87 O 0.34409765111434 0.49768595279312 0.33028471476182 15.999 > 85 88 O 0.84409765111434 0.49768595279312 0.33028471476182 15.999 > 85 89 O 0.34409765111434 0.83101928612646 0.33028471476182 15.999 > 85 90 O 0.84409765111434 0.83101928612646 0.33028471476182 15.999 > 85 91 O 0.34409765111434 0.16435261945979 0.83028471476182 15.999 > 85 92 O 0.84409765111434 0.16435261945979 0.83028471476182 15.999 > 85 93 O 0.34409765111434 0.49768595279312 0.83028471476182 15.999 > 85 94 O 0.84409765111434 0.49768595279312 0.83028471476182 15.999 > 85 95 O 0.34409765111434 0.83101928612646 0.83028471476182 15.999 > 85 96 O 0.84409765111434 0.83101928612646 0.83028471476182 15.999 > 85 97 O 0.15590234888566 0.16435261945979 0.33028471476182 15.999 > 97 98 O 0.65590234888566 0.16435261945979 0.33028471476182 15.999 > 97 99 O 0.15590234888566 0.49768595279312 0.33028471476182 15.999 > 97 100 O 0.65590234888566 0.49768595279312 0.33028471476182 15.999 > 97 101 O 0.15590234888566 0.83101928612646 0.33028471476182 15.999 > 97 102 O 0.65590234888566 0.83101928612646 0.33028471476182 15.999 > 97 103 O 0.15590234888566 0.16435261945979 0.83028471476182 15.999 > 97 104 O 0.65590234888566 0.16435261945979 0.83028471476182 15.999 > 97 105 O 0.15590234888566 0.49768595279312 0.83028471476182 15.999 > 97 106 O 0.65590234888566 0.49768595279312 0.83028471476182 15.999 > 97 107 O 0.15590234888566 0.83101928612646 0.83028471476182 15.999 > 97 108 O 0.65590234888566 0.83101928612646 0.83028471476182 15.999 > 97 109 O 0.00000000000000 0.04715434705870 0.48509490324515 15.999 > 109 110 O 0.50000000000000 0.04715434705870 0.48509490324515 15.999 > 109 111 O 0.00000000000000 0.38048768039203 0.48509490324515 15.999 > 109 112 O 0.50000000000000 0.38048768039203 0.48509490324515 15.999 > 109 113 O 0.00000000000000 0.71382101372536 0.48509490324515 15.999 > 109 114 O 0.50000000000000 0.71382101372536 0.48509490324515 15.999 > 109 115 O 0.00000000000000 0.04715434705870 0.98509490324515 15.999 > 109 116 O 0.50000000000000 0.04715434705870 0.98509490324515 15.999 > 109 117 O 0.00000000000000 0.38048768039203 0.98509490324515 15.999 > 109 118 O 0.50000000000000 0.38048768039203 0.98509490324515 15.999 > 109 119 O 0.00000000000000 0.71382101372536 0.98509490324515 15.999 > 109 120 O 0.50000000000000 0.71382101372536 0.98509490324515 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7156889 0.0000000 0.0000000 0.0000000 2.5819488 0.0000000 0.0000000 0.0000000 2.4778974 -------------------------- Born effective charges -------------------------- 1 Cs 1.4088823 0.0000000 0.0000000 0.0000000 1.3557515 0.1220413 0.0000000 0.0428321 1.2995505 2 Cs 1.4088823 0.0000000 0.0000000 0.0000000 1.3557515 -0.1220413 0.0000000 -0.0428321 1.2995505 3 Cl 2.9113122 0.0000000 0.0000000 0.0000000 2.1826508 0.8191476 0.0000000 0.9495541 1.6019364 4 Cl 2.9113122 0.0000000 0.0000000 0.0000000 2.1826508 -0.8191476 0.0000000 -0.9495541 1.6019364 5 O -1.7314364 0.0993532 0.7041435 0.3372535 -0.8396348 -0.3175253 0.3422071 -0.1116627 -1.0140437 6 O -1.7314364 -0.0993532 -0.7041435 -0.3372535 -0.8396348 -0.3175253 -0.3422071 -0.1116627 -1.0140437 7 O -0.8573216 0.0000000 0.0000000 0.0000000 -1.8591326 0.2491883 0.0000000 0.8114570 -0.8733994 8 O -1.7314364 0.0993532 -0.7041435 0.3372535 -0.8396348 0.3175253 -0.3422071 0.1116627 -1.0140437 9 O -1.7314364 -0.0993532 0.7041435 -0.3372535 -0.8396348 0.3175253 0.3422071 0.1116627 -1.0140437 10 O -0.8573216 0.0000000 0.0000000 0.0000000 -1.8591326 -0.2491883 0.0000000 -0.8114570 -0.8733994 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (yyy) -0.00000006 (yyy) -0.00000006 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 11 8 ] 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: 0.72, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/150) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 -0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 -0.000) 0.000 2.374 ( 0.000 0.000 -0.000) 0.000 2.500 ( 0.000 0.000 -0.000) 0.000 2.509 ( 0.000 0.000 -0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 -0.000) 0.000 3.109 ( 0.000 0.000 -0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 13.707 ( 0.000 0.000 0.000) 0.000 13.753 ( 0.000 0.000 0.000) 0.000 13.781 ( 0.000 0.000 -0.000) 0.000 13.867 ( 0.000 0.000 0.000) 0.000 17.448 ( 0.000 0.000 0.000) 0.000 17.490 ( 0.000 0.000 0.000) 0.000 26.740 ( 0.000 0.000 0.000) 0.000 26.859 ( 0.000 0.000 -0.000) 0.000 26.912 ( 0.000 0.000 0.000) 0.000 26.969 ( 0.000 0.000 0.000) 0.000 27.514 ( 0.000 0.000 0.000) 0.000 27.740 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/150) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 15.200 0.000 0.000) 15.200 0.361 ( 18.310 0.000 0.000) 18.310 0.564 ( 28.130 0.000 0.000) 28.130 1.377 ( 8.711 0.000 0.000) 8.711 1.389 ( 1.936 0.000 0.000) 1.936 1.695 ( -2.297 0.000 0.000) 2.297 2.294 ( -1.942 0.000 0.000) 1.942 2.361 ( -0.560 0.000 0.000) 0.560 2.473 ( -2.670 0.000 0.000) 2.670 2.658 ( 1.710 0.000 0.000) 1.710 2.959 ( -6.528 0.000 0.000) 6.528 3.180 ( 4.301 0.000 0.000) 4.301 3.218 ( -2.142 0.000 0.000) 2.142 3.304 ( 1.354 0.000 0.000) 1.354 3.465 ( 1.937 0.000 0.000) 1.937 3.629 ( -0.466 0.000 0.000) 0.466 3.935 ( -0.487 0.000 0.000) 0.487 4.140 ( -1.586 0.000 0.000) 1.586 13.710 ( 0.372 0.000 0.000) 0.372 13.775 ( -0.516 0.000 0.000) 0.516 13.871 ( 0.375 0.000 0.000) 0.375 13.905 ( -0.228 0.000 0.000) 0.228 17.449 ( 0.131 0.000 0.000) 0.131 17.488 ( -0.202 0.000 0.000) 0.202 26.741 ( 0.181 0.000 0.000) 0.181 26.859 ( -0.110 0.000 0.000) 0.110 26.971 ( 0.405 0.000 0.000) 0.405 27.434 ( -5.997 0.000 0.000) 5.997 27.858 ( 9.690 0.000 0.000) 9.690 28.926 ( -2.437 0.000 0.000) 2.437 ======================= Grid point 2 (3/150) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 14.659 0.000 0.000) 14.659 0.710 ( 17.161 0.000 0.000) 17.161 1.083 ( 24.102 0.000 0.000) 24.102 1.436 ( 2.686 0.000 0.000) 2.686 1.471 ( -2.818 0.000 0.000) 2.818 1.730 ( 8.167 0.000 0.000) 8.167 2.227 ( -4.183 0.000 0.000) 4.183 2.374 ( 1.858 0.000 0.000) 1.858 2.400 ( -4.635 0.000 0.000) 4.635 2.689 ( 1.215 0.000 0.000) 1.215 2.818 ( -7.734 0.000 0.000) 7.734 3.141 ( -5.706 0.000 0.000) 5.706 3.264 ( 4.330 0.000 0.000) 4.330 3.345 ( 2.488 0.000 0.000) 2.488 3.513 ( 2.670 0.000 0.000) 2.670 3.617 ( -0.756 0.000 0.000) 0.756 3.927 ( -0.174 0.000 0.000) 0.174 4.097 ( -2.718 0.000 0.000) 2.718 13.720 ( 0.608 0.000 0.000) 0.608 13.764 ( -0.591 0.000 0.000) 0.591 13.879 ( 0.351 0.000 0.000) 0.351 13.899 ( -0.348 0.000 0.000) 0.348 17.453 ( 0.254 0.000 0.000) 0.254 17.483 ( -0.353 0.000 0.000) 0.353 26.749 ( 0.595 0.000 0.000) 0.595 26.849 ( -0.930 0.000 0.000) 0.930 26.991 ( 1.710 0.000 0.000) 1.710 27.316 ( -5.909 0.000 0.000) 5.909 28.075 ( 12.085 0.000 0.000) 12.085 28.852 ( -5.115 0.000 0.000) 5.115 ======================= Grid point 3 (4/150) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 13.608 0.000 0.000) 13.608 1.022 ( 14.384 0.000 0.000) 14.384 1.335 ( -9.372 0.000 0.000) 9.372 1.366 ( 0.597 0.000 0.000) 0.597 1.593 ( 16.402 0.000 0.000) 16.402 1.891 ( 5.265 0.000 0.000) 5.265 2.160 ( -1.931 0.000 0.000) 1.931 2.292 ( -6.403 0.000 0.000) 6.403 2.431 ( 3.954 0.000 0.000) 3.954 2.660 ( -7.293 0.000 0.000) 7.293 2.727 ( 2.841 0.000 0.000) 2.841 3.001 ( -8.286 0.000 0.000) 8.286 3.344 ( 3.578 0.000 0.000) 3.578 3.387 ( 1.484 0.000 0.000) 1.484 3.559 ( 1.845 0.000 0.000) 1.845 3.601 ( -0.833 0.000 0.000) 0.833 3.936 ( 1.270 0.000 0.000) 1.270 4.038 ( -3.211 0.000 0.000) 3.211 13.733 ( 0.624 0.000 0.000) 0.624 13.753 ( -0.488 0.000 0.000) 0.488 13.884 ( 0.191 0.000 0.000) 0.191 13.892 ( -0.301 0.000 0.000) 0.301 17.459 ( 0.355 0.000 0.000) 0.355 17.475 ( -0.425 0.000 0.000) 0.425 26.766 ( 1.143 0.000 0.000) 1.143 26.824 ( -1.559 0.000 0.000) 1.559 27.039 ( 3.155 0.000 0.000) 3.155 27.206 ( -5.234 0.000 0.000) 5.234 28.316 ( 12.199 0.000 0.000) 12.199 28.724 ( -7.988 0.000 0.000) 7.988 ======================= Grid point 4 (5/150) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -11.521 0.000 0.000) 11.521 1.118 ( 11.521 0.000 0.000) 11.521 1.266 ( -8.972 0.000 0.000) 8.972 1.266 ( 8.972 0.000 0.000) 8.972 1.867 ( -8.602 0.000 0.000) 8.602 1.867 ( 8.602 0.000 0.000) 8.602 2.176 ( -3.965 0.000 0.000) 3.965 2.176 ( 3.965 0.000 0.000) 3.965 2.528 ( -5.913 0.000 0.000) 5.913 2.528 ( 5.913 0.000 0.000) 5.913 2.836 ( -7.816 0.000 0.000) 7.816 2.836 ( 7.816 0.000 0.000) 7.816 3.392 ( -1.129 0.000 0.000) 1.129 3.392 ( 1.129 0.000 0.000) 1.129 3.585 ( -0.926 0.000 0.000) 0.926 3.585 ( 0.926 0.000 0.000) 0.926 3.977 ( -2.791 0.000 0.000) 2.791 3.977 ( 2.791 0.000 0.000) 2.791 13.744 ( -0.506 0.000 0.000) 0.506 13.744 ( 0.506 0.000 0.000) 0.506 13.888 ( -0.178 0.000 0.000) 0.178 13.888 ( 0.178 0.000 0.000) 0.178 17.467 ( -0.419 0.000 0.000) 0.419 17.467 ( 0.419 0.000 0.000) 0.419 26.792 ( -1.556 0.000 0.000) 1.556 26.792 ( 1.556 0.000 0.000) 1.556 27.112 ( -4.310 0.000 0.000) 4.310 27.112 ( 4.310 0.000 0.000) 4.310 28.541 ( -10.600 0.000 0.000) 10.600 28.541 ( 10.600 0.000 0.000) 10.600 ======================= Grid point 9 (6/150) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 0.000 15.599 0.000) 15.599 0.335 ( 0.000 16.568 0.000) 16.568 0.553 ( 0.000 27.243 0.000) 27.243 1.305 ( 0.000 2.809 0.000) 2.809 1.405 ( 0.000 3.474 0.000) 3.474 1.732 ( 0.000 0.444 0.000) 0.444 2.310 ( 0.000 -0.282 0.000) 0.282 2.361 ( 0.000 -0.780 0.000) 0.780 2.495 ( 0.000 -1.382 0.000) 1.382 2.626 ( 0.000 -1.216 0.000) 1.216 3.045 ( 0.000 -0.796 0.000) 0.796 3.063 ( 0.000 1.167 0.000) 1.167 3.258 ( 0.000 -0.996 0.000) 0.996 3.343 ( 0.000 -4.086 0.000) 4.086 3.420 ( 0.000 -2.283 0.000) 2.283 3.641 ( 0.000 0.385 0.000) 0.385 3.792 ( 0.000 1.274 0.000) 1.274 4.149 ( 0.000 -3.740 0.000) 3.740 13.712 ( 0.000 0.479 0.000) 0.479 13.755 ( 0.000 0.201 0.000) 0.201 13.783 ( 0.000 0.169 0.000) 0.169 13.959 ( 0.000 -0.717 0.000) 0.717 17.488 ( 0.000 -0.268 0.000) 0.268 17.547 ( 0.000 -0.449 0.000) 0.449 26.905 ( 0.000 -0.693 0.000) 0.693 26.913 ( 0.000 4.121 0.000) 4.121 26.957 ( 0.000 -0.391 0.000) 0.391 27.058 ( 0.000 1.317 0.000) 1.317 27.742 ( 0.000 0.183 0.000) 0.183 28.573 ( 0.000 -0.799 0.000) 0.799 ======================= Grid point 10 (7/150) ======================= q-point: ( 0.12 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 9.158 9.649 0.000) 13.303 0.394 ( 11.167 8.707 0.000) 14.160 0.831 ( 20.238 19.452 0.000) 28.070 1.393 ( 6.201 1.984 0.000) 6.510 1.425 ( 3.368 3.167 0.000) 4.623 1.703 ( -2.289 0.693 0.000) 2.391 2.261 ( -3.849 -3.754 0.000) 5.377 2.305 ( -0.819 0.574 0.000) 1.000 2.569 ( 0.801 2.268 0.000) 2.405 2.648 ( 1.855 -0.744 0.000) 1.998 2.930 ( -6.160 -1.096 0.000) 6.257 3.142 ( 2.155 -1.789 0.000) 2.800 3.234 ( -3.644 -0.967 0.000) 3.770 3.291 ( 1.267 -1.082 0.000) 1.666 3.455 ( 2.063 -1.956 0.000) 2.842 3.578 ( -1.742 -2.253 0.000) 2.848 3.889 ( 3.110 -2.067 0.000) 3.735 4.127 ( -1.928 -2.565 0.000) 3.209 13.701 ( 0.106 -0.370 0.000) 0.385 13.777 ( -0.491 0.191 0.000) 0.527 13.804 ( 2.350 -1.850 0.000) 2.991 13.952 ( -0.601 0.743 0.000) 0.956 17.477 ( -1.290 0.354 0.000) 1.337 17.500 ( -1.564 1.357 0.000) 2.071 26.778 ( -1.679 3.045 0.000) 3.477 26.942 ( -1.152 4.299 0.000) 4.450 26.974 ( 0.911 2.644 0.000) 2.796 27.316 ( 6.455 -8.904 0.000) 10.998 27.823 ( 8.878 -1.905 0.000) 9.081 28.675 ( 5.133 -12.031 0.000) 13.080 ======================= Grid point 11 (8/150) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 14.896 2.821 0.000) 15.160 0.693 ( 17.017 0.607 0.000) 17.027 1.231 ( 19.185 12.371 0.000) 22.828 1.456 ( 1.716 2.018 0.000) 2.649 1.490 ( -1.510 1.826 0.000) 2.370 1.723 ( 6.304 -0.406 0.000) 6.317 2.204 ( -2.068 -2.133 0.000) 2.971 2.306 ( 0.949 -1.523 0.000) 1.795 2.521 ( -4.629 6.042 0.000) 7.612 2.679 ( 1.047 -0.809 0.000) 1.323 2.808 ( -6.441 -0.845 0.000) 6.496 3.086 ( -5.797 -4.554 0.000) 7.372 3.252 ( 3.509 -1.708 0.000) 3.902 3.335 ( 2.506 -0.751 0.000) 2.616 3.498 ( 2.260 -1.947 0.000) 2.983 3.564 ( -0.186 -3.570 0.000) 3.575 3.911 ( 0.161 -1.576 0.000) 1.584 4.081 ( -2.768 -1.952 0.000) 3.387 13.712 ( 0.883 -0.572 0.000) 1.052 13.766 ( -0.569 0.243 0.000) 0.619 13.837 ( 1.296 -1.698 0.000) 2.136 13.937 ( -0.941 1.378 0.000) 1.669 17.459 ( -0.377 0.328 0.000) 0.499 17.485 ( -0.503 0.230 0.000) 0.553 26.773 ( 0.656 2.625 0.000) 2.705 26.910 ( -1.953 3.938 0.000) 4.396 27.000 ( 1.936 2.137 0.000) 2.884 27.310 ( -3.819 -0.633 0.000) 3.871 28.037 ( 11.808 -3.636 0.000) 12.355 28.704 ( -1.792 -11.994 0.000) 12.127 ======================= Grid point 12 (9/150) ======================= q-point: ( 0.38 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 13.925 2.341 0.000) 14.120 1.013 ( 15.069 -0.305 0.000) 15.073 1.350 ( -8.977 1.675 0.000) 9.132 1.407 ( -2.337 3.419 0.000) 4.141 1.645 ( 14.862 4.611 0.000) 15.560 1.855 ( 4.942 -2.880 0.000) 5.720 2.186 ( 0.285 2.331 0.000) 2.348 2.314 ( -2.285 1.411 0.000) 2.686 2.446 ( -0.435 1.999 0.000) 2.046 2.647 ( -6.258 -1.464 0.000) 6.427 2.731 ( 1.454 0.602 0.000) 1.574 2.956 ( -7.273 -4.115 0.000) 8.356 3.323 ( 3.315 -2.365 0.000) 4.072 3.374 ( 1.149 -1.282 0.000) 1.721 3.535 ( 1.449 -2.600 0.000) 2.976 3.564 ( 0.034 -2.538 0.000) 2.539 3.920 ( 1.091 -1.784 0.000) 2.091 4.021 ( -3.264 -1.825 0.000) 3.740 13.730 ( 0.904 -0.153 0.000) 0.917 13.756 ( -0.503 0.262 0.000) 0.567 13.861 ( 1.243 -1.000 0.000) 1.595 13.914 ( -1.307 0.938 0.000) 1.609 17.458 ( 0.233 -0.072 0.000) 0.244 17.475 ( -0.513 -0.003 0.000) 0.513 26.795 ( 1.442 2.791 0.000) 3.141 26.869 ( -2.175 3.452 0.000) 4.080 27.051 ( 3.248 1.737 0.000) 3.683 27.220 ( -4.971 1.433 0.000) 5.174 28.266 ( 11.310 -4.887 0.000) 12.321 28.623 ( -6.174 -9.236 0.000) 11.110 ======================= Grid point 13 (10/150) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -10.223 2.036 0.000) 10.424 1.136 ( 10.223 2.036 0.000) 10.424 1.276 ( -9.215 0.985 0.000) 9.267 1.276 ( 9.215 0.985 0.000) 9.267 1.863 ( -4.709 -0.513 0.000) 4.737 1.863 ( 4.709 -0.513 0.000) 4.737 2.224 ( -3.981 4.661 0.000) 6.130 2.224 ( 3.981 4.661 0.000) 6.130 2.517 ( -2.859 -1.073 0.000) 3.054 2.517 ( 2.859 -1.073 0.000) 3.054 2.816 ( -4.220 -1.787 0.000) 4.583 2.816 ( 4.220 -1.787 0.000) 4.583 3.371 ( -0.852 -2.212 0.000) 2.370 3.371 ( 0.852 -2.212 0.000) 2.370 3.557 ( -0.306 -2.313 0.000) 2.333 3.557 ( 0.306 -2.313 0.000) 2.333 3.959 ( -1.533 -1.895 0.000) 2.438 3.959 ( 1.533 -1.895 0.000) 2.438 13.745 ( -0.564 0.167 0.000) 0.589 13.745 ( 0.564 0.167 0.000) 0.589 13.887 ( -0.883 -0.013 0.000) 0.884 13.887 ( 0.883 -0.013 0.000) 0.884 17.466 ( -0.346 -0.115 0.000) 0.365 17.466 ( 0.346 -0.115 0.000) 0.365 26.828 ( -1.759 3.072 0.000) 3.540 26.828 ( 1.759 3.072 0.000) 3.540 27.126 ( -2.266 1.677 0.000) 2.819 27.126 ( 2.266 1.677 0.000) 2.819 28.470 ( -6.051 -6.821 0.000) 9.118 28.470 ( 6.051 -6.821 0.000) 9.118 ======================= Grid point 18 (11/150) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 0.000 15.089 0.000) 15.089 0.656 ( 0.000 15.490 0.000) 15.490 1.081 ( 0.000 25.407 0.000) 25.407 1.381 ( 0.000 4.584 0.000) 4.584 1.497 ( 0.000 5.420 0.000) 5.420 1.746 ( 0.000 0.995 0.000) 0.995 2.267 ( 0.000 -3.679 0.000) 3.679 2.378 ( 0.000 2.438 0.000) 2.438 2.457 ( 0.000 -2.305 0.000) 2.305 2.591 ( 0.000 -2.282 0.000) 2.282 3.019 ( 0.000 -1.750 0.000) 1.750 3.085 ( 0.000 0.591 0.000) 0.591 3.230 ( 0.000 -1.725 0.000) 1.725 3.248 ( 0.000 -4.728 0.000) 4.728 3.365 ( 0.000 -2.979 0.000) 2.979 3.640 ( 0.000 -0.589 0.000) 0.589 3.822 ( 0.000 1.606 0.000) 1.606 4.043 ( 0.000 -6.747 0.000) 6.747 13.724 ( 0.000 0.724 0.000) 0.724 13.760 ( 0.000 0.289 0.000) 0.289 13.787 ( 0.000 0.302 0.000) 0.302 13.940 ( 0.000 -1.148 0.000) 1.148 17.480 ( 0.000 -0.534 0.000) 0.534 17.535 ( 0.000 -0.718 0.000) 0.718 26.886 ( 0.000 -1.167 0.000) 1.167 26.908 ( 0.000 -2.088 0.000) 2.088 26.999 ( 0.000 1.024 0.000) 1.024 27.158 ( 0.000 9.513 0.000) 9.513 27.748 ( 0.000 0.345 0.000) 0.345 28.550 ( 0.000 -1.496 0.000) 1.496 ======================= Grid point 19 (12/150) ======================= q-point: ( 0.12 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 1.504 15.232 0.000) 15.306 0.650 ( 2.583 14.731 0.000) 14.956 1.238 ( 12.829 20.265 0.000) 23.984 1.450 ( 5.379 3.567 0.000) 6.455 1.510 ( 1.687 5.040 0.000) 5.315 1.722 ( -1.880 1.293 0.000) 2.282 2.202 ( -4.247 -2.562 0.000) 4.960 2.332 ( -1.991 2.019 0.000) 2.836 2.545 ( 3.706 -3.259 0.000) 4.935 2.627 ( 3.681 -1.693 0.000) 4.051 2.936 ( -6.707 1.027 0.000) 6.785 3.106 ( -0.621 -1.964 0.000) 2.060 3.179 ( -3.153 -3.869 0.000) 4.991 3.272 ( 2.222 -0.808 0.000) 2.364 3.391 ( 2.066 -3.573 0.000) 4.128 3.564 ( -4.272 -0.063 0.000) 4.273 3.857 ( 1.367 -1.566 0.000) 2.079 4.041 ( -0.408 -5.484 0.000) 5.499 13.706 ( -0.652 0.798 0.000) 1.031 13.783 ( -0.404 0.331 0.000) 0.522 13.787 ( 1.662 -0.292 0.000) 1.687 13.947 ( 0.444 -0.838 0.000) 0.948 17.474 ( -0.604 -0.430 0.000) 0.741 17.513 ( -1.587 0.042 0.000) 1.588 26.838 ( -0.964 2.507 0.000) 2.685 26.933 ( -0.058 -1.731 0.000) 1.732 27.142 ( 0.315 10.547 0.000) 10.552 27.158 ( 9.204 -6.411 0.000) 11.217 27.799 ( 5.356 -0.668 0.000) 5.397 28.528 ( -2.044 -4.456 0.000) 4.902 ======================= Grid point 20 (13/150) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 10.893 9.793 0.000) 14.648 0.787 ( 10.839 9.291 0.000) 14.276 1.493 ( 10.447 11.160 0.000) 15.287 1.514 ( -0.487 4.601 0.000) 4.627 1.537 ( 1.349 2.617 0.000) 2.944 1.727 ( 3.595 1.210 0.000) 3.793 2.166 ( 1.259 -1.254 0.000) 1.777 2.308 ( -0.226 1.399 0.000) 1.417 2.573 ( -0.519 -1.469 0.000) 1.558 2.684 ( 0.365 1.055 0.000) 1.116 2.798 ( -5.943 0.727 0.000) 5.987 2.999 ( -7.532 -3.332 0.000) 8.236 3.194 ( 2.693 -3.744 0.000) 4.612 3.314 ( 1.719 -1.632 0.000) 2.370 3.433 ( 2.109 -3.432 0.000) 4.028 3.521 ( -0.402 -1.251 0.000) 1.314 3.861 ( -0.439 -3.522 0.000) 3.549 4.018 ( -2.035 -3.959 0.000) 4.451 13.709 ( 0.858 0.425 0.000) 0.957 13.773 ( -0.486 0.445 0.000) 0.659 13.818 ( 1.500 -0.450 0.000) 1.566 13.947 ( -0.566 -0.205 0.000) 0.602 17.460 ( -0.565 -0.163 0.000) 0.588 17.489 ( -0.917 0.056 0.000) 0.919 26.838 ( 0.662 3.257 0.000) 3.324 26.926 ( -0.617 -1.332 0.000) 1.468 27.124 ( -0.458 8.463 0.000) 8.475 27.286 ( 2.116 -1.477 0.000) 2.580 27.950 ( 9.340 -4.475 0.000) 10.357 28.479 ( -2.951 -9.406 0.000) 9.858 ======================= Grid point 21 (14/150) ======================= q-point: ( 0.38 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 12.794 7.384 0.000) 14.773 1.035 ( 13.613 3.065 0.000) 13.954 1.404 ( -7.974 3.650 0.000) 8.769 1.480 ( -6.120 3.592 0.000) 7.096 1.717 ( 9.050 0.407 0.000) 9.059 1.821 ( 4.361 0.773 0.000) 4.429 2.242 ( 5.371 2.613 0.000) 5.973 2.334 ( 3.017 1.580 0.000) 3.405 2.516 ( -5.012 3.534 0.000) 6.133 2.614 ( -5.729 -0.525 0.000) 5.753 2.750 ( -0.108 1.015 0.000) 1.021 2.865 ( -5.644 -4.030 0.000) 6.935 3.252 ( 2.924 -4.461 0.000) 5.334 3.328 ( -0.376 -3.493 0.000) 3.513 3.474 ( 2.111 -2.613 0.000) 3.359 3.526 ( 0.195 -1.527 0.000) 1.540 3.861 ( 0.855 -4.054 0.000) 4.143 3.965 ( -3.252 -3.572 0.000) 4.831 13.732 ( 1.220 0.378 0.000) 1.277 13.764 ( -0.501 0.535 0.000) 0.733 13.849 ( 1.773 -0.262 0.000) 1.792 13.925 ( -1.627 0.112 0.000) 1.631 17.456 ( 0.088 -0.206 0.000) 0.224 17.474 ( -0.687 -0.162 0.000) 0.706 26.856 ( 1.137 2.739 0.000) 2.966 26.908 ( -1.200 -0.058 0.000) 1.201 27.138 ( 1.916 6.832 0.000) 7.096 27.267 ( -3.092 3.406 0.000) 4.600 28.135 ( 9.086 -7.696 0.000) 11.908 28.407 ( -4.595 -11.232 0.000) 12.136 ======================= Grid point 22 (15/150) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -7.301 5.511 0.000) 9.147 1.211 ( 7.301 5.511 0.000) 9.147 1.302 ( -8.325 1.578 0.000) 8.474 1.302 ( 8.325 1.578 0.000) 8.474 1.841 ( -2.274 -1.834 0.000) 2.922 1.841 ( 2.274 -1.834 0.000) 2.922 2.345 ( -3.725 6.615 0.000) 7.591 2.345 ( 3.725 6.615 0.000) 7.591 2.492 ( -1.808 -0.812 0.000) 1.982 2.492 ( 1.808 -0.812 0.000) 1.982 2.780 ( -0.840 -1.368 0.000) 1.605 2.780 ( 0.840 -1.368 0.000) 1.605 3.302 ( -1.163 -4.529 0.000) 4.675 3.302 ( 1.163 -4.529 0.000) 4.675 3.512 ( -1.154 -1.930 0.000) 2.249 3.512 ( 1.154 -1.930 0.000) 2.249 3.901 ( -1.475 -3.836 0.000) 4.110 3.901 ( 1.475 -3.836 0.000) 4.110 13.752 ( -0.675 0.505 0.000) 0.843 13.752 ( 0.675 0.505 0.000) 0.843 13.887 ( -1.408 0.011 0.000) 1.408 13.887 ( 1.408 0.011 0.000) 1.408 17.462 ( -0.293 -0.246 0.000) 0.382 17.462 ( 0.293 -0.246 0.000) 0.382 26.881 ( -0.737 1.533 0.000) 1.701 26.881 ( 0.737 1.533 0.000) 1.701 27.195 ( -0.929 5.429 0.000) 5.507 27.195 ( 0.929 5.429 0.000) 5.507 28.294 ( -2.487 -10.082 0.000) 10.384 28.294 ( 2.487 -10.082 0.000) 10.384 ======================= Grid point 27 (16/150) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 13.782 0.000) 13.782 0.947 ( 0.000 13.441 0.000) 13.441 1.477 ( 0.000 4.632 0.000) 4.632 1.551 ( 0.000 20.994 0.000) 20.994 1.606 ( 0.000 5.172 0.000) 5.172 1.773 ( 0.000 1.852 0.000) 1.852 2.182 ( 0.000 -4.593 0.000) 4.593 2.408 ( 0.000 -2.495 0.000) 2.495 2.445 ( 0.000 4.089 0.000) 4.089 2.538 ( 0.000 -2.914 0.000) 2.914 2.978 ( 0.000 -2.179 0.000) 2.179 3.062 ( 0.000 -3.145 0.000) 3.145 3.184 ( 0.000 -1.333 0.000) 1.333 3.192 ( 0.000 -2.087 0.000) 2.087 3.309 ( 0.000 -2.578 0.000) 2.578 3.619 ( 0.000 -1.370 0.000) 1.370 3.852 ( 0.000 1.399 0.000) 1.399 3.889 ( 0.000 -8.368 0.000) 8.368 13.739 ( 0.000 0.679 0.000) 0.679 13.766 ( 0.000 0.241 0.000) 0.241 13.794 ( 0.000 0.360 0.000) 0.360 13.916 ( 0.000 -1.171 0.000) 1.171 17.467 ( 0.000 -0.666 0.000) 0.666 17.520 ( 0.000 -0.760 0.000) 0.760 26.861 ( 0.000 -1.270 0.000) 1.270 26.864 ( 0.000 -2.256 0.000) 2.256 27.001 ( 0.000 -0.360 0.000) 0.360 27.383 ( 0.000 11.936 0.000) 11.936 27.756 ( 0.000 0.426 0.000) 0.426 28.515 ( 0.000 -2.006 0.000) 2.006 ======================= Grid point 28 (17/150) ======================= q-point: ( 0.12 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -0.648 14.347 0.000) 14.361 0.935 ( 1.986 13.372 0.000) 13.518 1.508 ( 2.812 4.083 0.000) 4.957 1.601 ( 1.234 6.572 0.000) 6.687 1.635 ( 4.771 13.478 0.000) 14.297 1.756 ( -1.066 2.367 0.000) 2.596 2.152 ( -1.862 -2.458 0.000) 3.084 2.378 ( -2.177 2.198 0.000) 3.094 2.477 ( 2.682 -2.889 0.000) 3.942 2.588 ( 4.033 -1.710 0.000) 4.380 2.946 ( -3.326 -0.247 0.000) 3.335 3.065 ( -1.720 -2.130 0.000) 2.738 3.101 ( -2.535 -3.600 0.000) 4.403 3.253 ( 1.784 -1.257 0.000) 2.182 3.331 ( 2.387 -2.253 0.000) 3.282 3.560 ( -4.527 -0.393 0.000) 4.544 3.806 ( -2.262 -4.261 0.000) 4.824 3.937 ( 1.819 -4.014 0.000) 4.407 13.726 ( -0.580 1.074 0.000) 1.220 13.785 ( 1.363 -0.045 0.000) 1.364 13.790 ( -0.334 0.400 0.000) 0.521 13.926 ( 0.790 -1.116 0.000) 1.367 17.463 ( -0.389 -0.574 0.000) 0.693 17.508 ( -1.057 -0.478 0.000) 1.160 26.862 ( 0.406 -0.819 0.000) 0.914 26.900 ( 1.412 -0.594 0.000) 1.532 27.055 ( 6.202 -3.852 0.000) 7.301 27.370 ( -0.978 11.667 0.000) 11.708 27.790 ( 3.333 -0.290 0.000) 3.346 28.459 ( -5.283 -2.819 0.000) 5.988 ======================= Grid point 29 (18/150) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 5.205 10.954 0.000) 12.128 1.023 ( 6.616 12.459 0.000) 14.106 1.569 ( 2.205 1.834 0.000) 2.868 1.588 ( -1.484 2.788 0.000) 3.158 1.668 ( -2.790 4.292 0.000) 5.119 1.791 ( 4.218 4.827 0.000) 6.410 2.156 ( 2.955 -0.033 0.000) 2.955 2.359 ( 0.831 3.672 0.000) 3.765 2.521 ( 1.407 -2.624 0.000) 2.977 2.665 ( 3.200 -2.282 0.000) 3.930 2.850 ( -6.101 3.328 0.000) 6.950 2.961 ( -6.667 -0.840 0.000) 6.720 3.116 ( 1.813 -3.893 0.000) 4.294 3.262 ( -0.459 -3.282 0.000) 3.314 3.387 ( 2.800 -1.375 0.000) 3.119 3.501 ( -0.914 -0.601 0.000) 1.093 3.771 ( -1.231 -5.318 0.000) 5.458 3.940 ( -1.430 -3.576 0.000) 3.851 13.726 ( 0.626 1.143 0.000) 1.303 13.784 ( -0.320 0.564 0.000) 0.649 13.813 ( 1.592 -0.074 0.000) 1.594 13.935 ( -0.050 -0.804 0.000) 0.806 17.455 ( -0.404 -0.360 0.000) 0.541 17.486 ( -1.027 -0.290 0.000) 1.067 26.872 ( 0.530 -1.405 0.000) 1.501 26.903 ( -0.518 0.800 0.000) 0.953 27.192 ( 5.918 -2.466 0.000) 6.411 27.361 ( 0.306 9.609 0.000) 9.614 27.875 ( 5.139 -2.892 0.000) 5.897 28.333 ( -6.959 -5.494 0.000) 8.866 ======================= Grid point 30 (19/150) ======================= q-point: ( 0.38 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 10.664 5.664 0.000) 12.075 1.178 ( 8.654 9.546 0.000) 12.885 1.484 ( -6.441 3.877 0.000) 7.518 1.543 ( -8.664 2.593 0.000) 9.043 1.679 ( 5.646 -2.595 0.000) 6.214 1.839 ( -0.141 -0.475 0.000) 0.496 2.261 ( 7.258 -0.167 0.000) 7.260 2.418 ( 4.775 5.844 0.000) 7.547 2.519 ( -1.953 -1.231 0.000) 2.309 2.670 ( -4.562 2.678 0.000) 5.289 2.759 ( -0.984 1.132 0.000) 1.500 2.835 ( -5.387 1.051 0.000) 5.489 3.157 ( 2.291 -4.799 0.000) 5.318 3.242 ( -1.597 -4.682 0.000) 4.947 3.436 ( 2.411 -1.457 0.000) 2.817 3.502 ( -0.018 -0.715 0.000) 0.715 3.767 ( 1.156 -4.970 0.000) 5.102 3.889 ( -3.443 -3.705 0.000) 5.057 13.746 ( 1.150 0.957 0.000) 1.496 13.777 ( -0.407 0.742 0.000) 0.847 13.848 ( 1.923 0.040 0.000) 1.923 13.922 ( -1.324 -0.352 0.000) 1.370 17.451 ( 0.042 -0.281 0.000) 0.284 17.469 ( -0.777 -0.325 0.000) 0.843 26.880 ( 0.280 -1.715 0.000) 1.738 26.892 ( -0.517 0.304 0.000) 0.599 27.272 ( 2.970 4.823 0.000) 5.664 27.365 ( -0.696 7.011 0.000) 7.046 27.984 ( 5.773 -6.806 0.000) 8.925 28.205 ( -5.972 -8.638 0.000) 10.502 ======================= Grid point 31 (20/150) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -9.016 3.235 0.000) 9.579 1.330 ( 9.016 3.235 0.000) 9.579 1.349 ( -5.777 5.705 0.000) 8.119 1.349 ( 5.777 5.705 0.000) 8.119 1.787 ( -4.593 -3.439 0.000) 5.738 1.787 ( 4.593 -3.439 0.000) 5.738 2.411 ( -3.383 -0.211 0.000) 3.390 2.411 ( 3.383 -0.211 0.000) 3.390 2.548 ( -6.340 5.928 0.000) 8.680 2.548 ( 6.340 5.928 0.000) 8.680 2.770 ( -0.296 0.484 0.000) 0.567 2.770 ( 0.296 0.484 0.000) 0.567 3.202 ( -1.331 -5.126 0.000) 5.296 3.202 ( 1.331 -5.126 0.000) 5.296 3.481 ( -1.970 -1.211 0.000) 2.312 3.481 ( 1.970 -1.211 0.000) 2.312 3.817 ( -2.493 -4.174 0.000) 4.862 3.817 ( 2.493 -4.174 0.000) 4.862 13.765 ( -0.699 0.840 0.000) 1.093 13.765 ( 0.699 0.840 0.000) 1.093 13.887 ( -1.604 -0.024 0.000) 1.604 13.887 ( 1.604 -0.024 0.000) 1.604 17.456 ( -0.258 -0.320 0.000) 0.411 17.456 ( 0.258 -0.320 0.000) 0.411 26.885 ( -0.057 -0.895 0.000) 0.897 26.885 ( 0.057 -0.895 0.000) 0.897 27.328 ( -0.431 7.152 0.000) 7.165 27.328 ( 0.431 7.152 0.000) 7.165 28.095 ( -1.377 -9.271 0.000) 9.372 28.095 ( 1.377 -9.271 0.000) 9.372 ======================= Grid point 36 (21/150) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 10.812 0.000) 10.812 1.184 ( 0.000 10.042 0.000) 10.042 1.553 ( 0.000 2.773 0.000) 2.773 1.673 ( 0.000 1.765 0.000) 1.765 1.801 ( 0.000 2.997 0.000) 2.997 1.921 ( 0.000 11.514 0.000) 11.514 2.109 ( 0.000 -0.797 0.000) 0.797 2.363 ( 0.000 -1.851 0.000) 1.851 2.480 ( 0.000 -2.635 0.000) 2.635 2.533 ( 0.000 4.393 0.000) 4.393 2.941 ( 0.000 -1.381 0.000) 1.381 2.985 ( 0.000 -3.940 0.000) 3.940 3.147 ( 0.000 -2.323 0.000) 2.323 3.173 ( 0.000 -0.298 0.000) 0.298 3.267 ( 0.000 -1.517 0.000) 1.517 3.591 ( 0.000 -1.274 0.000) 1.274 3.724 ( 0.000 -7.654 0.000) 7.654 3.876 ( 0.000 0.951 0.000) 0.951 13.750 ( 0.000 0.449 0.000) 0.449 13.770 ( 0.000 0.135 0.000) 0.135 13.801 ( 0.000 0.295 0.000) 0.295 13.895 ( 0.000 -0.844 0.000) 0.844 17.455 ( 0.000 -0.546 0.000) 0.546 17.506 ( 0.000 -0.587 0.000) 0.587 26.823 ( 0.000 -1.739 0.000) 1.739 26.838 ( 0.000 -0.970 0.000) 0.970 26.993 ( 0.000 -0.322 0.000) 0.322 27.604 ( 0.000 9.573 0.000) 9.573 27.764 ( 0.000 0.359 0.000) 0.359 28.473 ( 0.000 -2.090 0.000) 2.090 ======================= Grid point 37 (22/150) ======================= q-point: ( 0.12 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -1.040 9.814 0.000) 9.869 1.182 ( 2.024 11.292 0.000) 11.472 1.566 ( 0.997 1.881 0.000) 2.129 1.668 ( -0.755 1.589 0.000) 1.759 1.784 ( -1.890 2.448 0.000) 3.092 1.901 ( -1.719 8.032 0.000) 8.214 2.114 ( 0.680 -0.791 0.000) 1.043 2.402 ( 2.546 0.623 0.000) 2.621 2.445 ( -0.397 -0.726 0.000) 0.828 2.580 ( 2.806 1.121 0.000) 3.022 2.933 ( -0.370 -0.647 0.000) 0.745 3.012 ( 1.659 -3.075 0.000) 3.494 3.048 ( -5.561 -1.799 0.000) 5.844 3.221 ( 0.461 -1.737 0.000) 1.798 3.302 ( 3.539 -0.809 0.000) 3.630 3.552 ( -3.448 -0.287 0.000) 3.460 3.692 ( -2.089 -6.169 0.000) 6.513 3.893 ( 0.673 -0.954 0.000) 1.167 13.745 ( -0.176 0.774 0.000) 0.794 13.784 ( 1.220 -0.003 0.000) 1.220 13.798 ( -0.221 0.353 0.000) 0.417 13.906 ( 0.865 -0.861 0.000) 1.220 17.452 ( -0.225 -0.475 0.000) 0.526 17.498 ( -0.789 -0.475 0.000) 0.921 26.820 ( 0.093 -2.327 0.000) 2.329 26.906 ( 4.617 0.403 0.000) 4.635 26.999 ( 1.972 -1.903 0.000) 2.740 27.586 ( -1.531 9.399 0.000) 9.523 27.786 ( 1.941 -0.248 0.000) 1.957 28.409 ( -6.253 -2.247 0.000) 6.644 ======================= Grid point 38 (23/150) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 1.441 9.255 0.000) 9.367 1.249 ( 4.603 9.867 0.000) 10.888 1.580 ( 0.178 -0.430 0.000) 0.466 1.637 ( -2.213 1.753 0.000) 2.823 1.720 ( -4.841 1.713 0.000) 5.135 1.861 ( -2.336 1.811 0.000) 2.956 2.149 ( 3.406 -0.856 0.000) 3.512 2.431 ( 2.260 2.264 0.000) 3.199 2.498 ( 3.310 0.888 0.000) 3.427 2.630 ( 2.465 -0.630 0.000) 2.544 2.902 ( -4.202 1.666 0.000) 4.520 2.948 ( -3.246 -0.676 0.000) 3.316 3.045 ( 1.094 -3.127 0.000) 3.313 3.203 ( -1.833 -2.307 0.000) 2.946 3.365 ( 2.494 -0.840 0.000) 2.632 3.502 ( -0.800 0.703 0.000) 1.065 3.664 ( -0.561 -4.925 0.000) 4.957 3.882 ( -1.845 -2.208 0.000) 2.878 13.749 ( 0.594 0.998 0.000) 1.162 13.795 ( -0.112 0.515 0.000) 0.527 13.813 ( 1.691 0.010 0.000) 1.691 13.919 ( 0.295 -0.735 0.000) 0.792 17.447 ( -0.229 -0.319 0.000) 0.393 17.479 ( -0.978 -0.349 0.000) 1.039 26.825 ( 0.419 -2.422 0.000) 2.458 26.924 ( -1.341 0.704 0.000) 1.515 27.136 ( 9.791 -2.512 0.000) 10.108 27.555 ( -1.485 8.926 0.000) 9.048 27.828 ( 2.290 -2.032 0.000) 3.062 28.249 ( -9.399 -3.093 0.000) 9.895 ======================= Grid point 39 (24/150) ======================= q-point: ( 0.38 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 5.794 5.720 0.000) 8.142 1.353 ( 5.724 7.534 0.000) 9.462 1.526 ( -6.025 -0.315 0.000) 6.033 1.588 ( -5.638 2.115 0.000) 6.021 1.650 ( 1.605 0.124 0.000) 1.610 1.800 ( -3.953 -2.865 0.000) 4.882 2.255 ( 7.167 -0.298 0.000) 7.173 2.472 ( -0.040 -0.449 0.000) 0.450 2.557 ( 3.764 4.484 0.000) 5.854 2.673 ( 1.328 -0.399 0.000) 1.386 2.810 ( -3.906 1.625 0.000) 4.231 2.871 ( -4.851 1.848 0.000) 5.191 3.072 ( 1.828 -3.308 0.000) 3.780 3.161 ( -2.328 -2.984 0.000) 3.785 3.412 ( 2.555 -0.864 0.000) 2.697 3.497 ( -0.760 0.057 0.000) 0.762 3.680 ( 2.332 -3.395 0.000) 4.119 3.826 ( -3.677 -2.556 0.000) 4.478 13.766 ( 0.984 0.937 0.000) 1.359 13.792 ( -0.247 0.697 0.000) 0.739 13.849 ( 1.944 0.069 0.000) 1.945 13.913 ( -0.895 -0.410 0.000) 0.984 17.445 ( 0.047 -0.233 0.000) 0.238 17.462 ( -0.772 -0.318 0.000) 0.835 26.837 ( 0.842 -2.112 0.000) 2.274 26.891 ( -1.787 -0.417 0.000) 1.835 27.320 ( 8.482 0.758 0.000) 8.515 27.523 ( -2.119 7.739 0.000) 8.024 27.875 ( 2.566 -4.293 0.000) 5.001 28.069 ( -8.315 -4.888 0.000) 9.645 ======================= Grid point 40 (25/150) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -7.534 1.636 0.000) 7.710 1.370 ( 7.534 1.636 0.000) 7.710 1.474 ( -5.067 5.372 0.000) 7.385 1.474 ( 5.067 5.372 0.000) 7.385 1.716 ( -3.591 -3.283 0.000) 4.865 1.716 ( 3.591 -3.283 0.000) 4.865 2.400 ( -3.862 -0.396 0.000) 3.882 2.400 ( 3.862 -0.396 0.000) 3.882 2.645 ( -2.883 3.285 0.000) 4.371 2.645 ( 2.883 3.285 0.000) 4.371 2.793 ( -1.171 1.063 0.000) 1.581 2.793 ( 1.171 1.063 0.000) 1.581 3.114 ( -1.883 -3.259 0.000) 3.764 3.114 ( 1.883 -3.259 0.000) 3.764 3.463 ( -2.355 -0.597 0.000) 2.429 3.463 ( 2.355 -0.597 0.000) 2.429 3.747 ( -3.801 -2.639 0.000) 4.627 3.747 ( 3.801 -2.639 0.000) 4.627 13.783 ( -0.655 0.822 0.000) 1.051 13.783 ( 0.655 0.822 0.000) 1.051 13.886 ( -1.605 -0.072 0.000) 1.607 13.886 ( 1.605 -0.072 0.000) 1.607 17.450 ( -0.250 -0.269 0.000) 0.367 17.450 ( 0.250 -0.269 0.000) 0.367 26.859 ( -1.390 -1.401 0.000) 1.974 26.859 ( 1.390 -1.401 0.000) 1.974 27.455 ( -1.581 5.134 0.000) 5.372 27.455 ( 1.581 5.134 0.000) 5.372 27.941 ( -1.116 -5.837 0.000) 5.943 27.941 ( 1.116 -5.837 0.000) 5.943 ======================= Grid point 45 (26/150) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 0.000 4.697 0.000) 4.697 1.332 ( 0.000 4.213 0.000) 4.213 1.583 ( 0.000 0.442 0.000) 0.442 1.683 ( 0.000 -0.273 0.000) 0.273 1.847 ( 0.000 1.428 0.000) 1.428 1.973 ( 0.000 -1.305 0.000) 1.305 2.211 ( 0.000 5.394 0.000) 5.394 2.338 ( 0.000 -0.639 0.000) 0.639 2.441 ( 0.000 -1.106 0.000) 1.106 2.605 ( 0.000 2.280 0.000) 2.280 2.920 ( 0.000 -2.135 0.000) 2.135 2.925 ( 0.000 -0.296 0.000) 0.296 3.108 ( 0.000 -1.213 0.000) 1.213 3.167 ( 0.000 -0.202 0.000) 0.202 3.248 ( 0.000 -0.450 0.000) 0.450 3.573 ( 0.000 -0.436 0.000) 0.436 3.608 ( 0.000 -3.385 0.000) 3.385 3.889 ( 0.000 0.339 0.000) 0.339 13.756 ( 0.000 0.154 0.000) 0.154 13.771 ( 0.000 0.041 0.000) 0.041 13.805 ( 0.000 0.113 0.000) 0.113 13.883 ( 0.000 -0.305 0.000) 0.305 17.447 ( 0.000 -0.209 0.000) 0.209 17.498 ( 0.000 -0.223 0.000) 0.223 26.798 ( 0.000 -0.659 0.000) 0.659 26.825 ( 0.000 -0.362 0.000) 0.362 26.989 ( 0.000 -0.105 0.000) 0.105 27.742 ( 0.000 3.789 0.000) 3.789 27.769 ( 0.000 0.141 0.000) 0.141 28.439 ( 0.000 -1.037 0.000) 1.037 ======================= Grid point 46 (27/150) ======================= q-point: ( 0.12 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -1.055 3.827 0.000) 3.970 1.354 ( 1.878 5.112 0.000) 5.446 1.583 ( -0.224 0.048 0.000) 0.229 1.678 ( -0.635 -0.156 0.000) 0.654 1.819 ( -2.849 0.984 0.000) 3.014 1.966 ( -1.454 0.230 0.000) 1.472 2.128 ( -4.321 1.121 0.000) 4.464 2.425 ( 4.202 1.093 0.000) 4.342 2.432 ( 1.290 -0.329 0.000) 1.331 2.613 ( 0.787 1.323 0.000) 1.539 2.930 ( 1.249 0.463 0.000) 1.332 2.957 ( 2.251 -2.226 0.000) 3.166 3.022 ( -5.732 -0.722 0.000) 5.778 3.194 ( -0.006 -0.805 0.000) 0.805 3.292 ( 3.845 -0.246 0.000) 3.853 3.552 ( -1.874 0.354 0.000) 1.907 3.593 ( -1.010 -3.171 0.000) 3.328 3.883 ( -0.784 -0.160 0.000) 0.800 13.756 ( 0.107 0.266 0.000) 0.287 13.784 ( 1.166 0.003 0.000) 1.166 13.803 ( -0.125 0.146 0.000) 0.192 13.894 ( 0.862 -0.319 0.000) 0.919 17.446 ( -0.130 -0.183 0.000) 0.224 17.491 ( -0.679 -0.192 0.000) 0.706 26.786 ( -0.235 -0.937 0.000) 0.966 26.910 ( 7.135 0.073 0.000) 7.135 26.975 ( -1.076 -0.537 0.000) 1.202 27.728 ( -1.186 4.556 0.000) 4.708 27.776 ( 0.479 -0.926 0.000) 1.042 28.374 ( -6.402 -1.032 0.000) 6.485 ======================= Grid point 47 (28/150) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 0.150 3.506 0.000) 3.509 1.403 ( 3.090 4.784 0.000) 5.695 1.565 ( -1.842 -0.705 0.000) 1.973 1.653 ( -1.855 0.024 0.000) 1.855 1.743 ( -4.517 0.553 0.000) 4.550 1.877 ( -6.824 0.204 0.000) 6.827 2.129 ( 4.083 -0.794 0.000) 4.160 2.442 ( 1.490 -0.143 0.000) 1.497 2.531 ( 4.675 1.189 0.000) 4.824 2.640 ( 2.053 0.900 0.000) 2.242 2.908 ( -5.804 -0.588 0.000) 5.833 2.951 ( -0.241 1.030 0.000) 1.058 2.992 ( 1.546 -2.082 0.000) 2.593 3.172 ( -1.950 -0.827 0.000) 2.118 3.356 ( 2.480 -0.155 0.000) 2.485 3.521 ( -1.067 0.911 0.000) 1.403 3.590 ( 1.138 -2.274 0.000) 2.543 3.852 ( -2.446 -0.746 0.000) 2.557 13.763 ( 0.658 0.369 0.000) 0.754 13.802 ( 0.035 0.217 0.000) 0.220 13.813 ( 1.749 0.013 0.000) 1.749 13.908 ( 0.457 -0.287 0.000) 0.540 17.443 ( -0.121 -0.125 0.000) 0.174 17.474 ( -0.930 -0.149 0.000) 0.942 26.789 ( 0.497 -1.019 0.000) 1.133 26.932 ( -2.331 0.145 0.000) 2.335 27.101 ( 10.922 -0.860 0.000) 10.956 27.701 ( -1.669 5.418 0.000) 5.669 27.785 ( 0.466 -2.608 0.000) 2.649 28.207 ( -10.079 -1.116 0.000) 10.140 ======================= Grid point 48 (29/150) ======================= q-point: ( 0.38 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 2.645 2.416 0.000) 3.582 1.470 ( 3.082 3.804 0.000) 4.896 1.503 ( -4.112 -1.069 0.000) 4.248 1.610 ( -2.571 -0.054 0.000) 2.572 1.668 ( -2.312 0.942 0.000) 2.497 1.749 ( -5.633 -1.726 0.000) 5.891 2.251 ( 7.690 -0.125 0.000) 7.691 2.462 ( -0.443 -0.339 0.000) 0.558 2.616 ( 4.088 1.026 0.000) 4.215 2.689 ( 2.757 1.859 0.000) 3.325 2.800 ( -4.772 -1.699 0.000) 5.065 2.894 ( -4.986 0.408 0.000) 5.002 3.033 ( 2.374 -0.749 0.000) 2.490 3.126 ( -2.504 -0.734 0.000) 2.609 3.404 ( 2.701 -0.002 0.000) 2.701 3.497 ( -1.630 -0.096 0.000) 1.633 3.639 ( 3.487 -0.834 0.000) 3.585 3.791 ( -3.689 -0.902 0.000) 3.798 13.779 ( 0.917 0.374 0.000) 0.991 13.802 ( -0.127 0.292 0.000) 0.319 13.850 ( 1.920 0.026 0.000) 1.921 13.907 ( -0.628 -0.174 0.000) 0.652 17.442 ( 0.061 -0.089 0.000) 0.108 17.457 ( -0.743 -0.131 0.000) 0.755 26.806 ( 1.230 -0.892 0.000) 1.519 26.883 ( -2.525 -0.274 0.000) 2.540 27.323 ( 11.209 -0.140 0.000) 11.210 27.649 ( -4.107 4.304 0.000) 5.949 27.803 ( 1.769 -2.734 0.000) 3.257 28.008 ( -9.367 -1.365 0.000) 9.466 ======================= Grid point 49 (30/150) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -5.180 0.631 0.000) 5.218 1.393 ( 5.180 0.631 0.000) 5.218 1.548 ( -3.494 1.867 0.000) 3.961 1.548 ( 3.494 1.867 0.000) 3.961 1.670 ( -1.294 -1.193 0.000) 1.760 1.670 ( 1.294 -1.193 0.000) 1.760 2.397 ( -5.460 -0.027 0.000) 5.460 2.397 ( 5.460 -0.027 0.000) 5.460 2.688 ( -2.914 1.263 0.000) 3.176 2.688 ( 2.914 1.263 0.000) 3.176 2.793 ( -3.894 -0.681 0.000) 3.953 2.793 ( 3.894 -0.681 0.000) 3.953 3.079 ( -2.340 -0.593 0.000) 2.414 3.079 ( 2.340 -0.593 0.000) 2.414 3.457 ( -2.461 -0.110 0.000) 2.463 3.457 ( 2.461 -0.110 0.000) 2.463 3.714 ( -3.993 -0.755 0.000) 4.064 3.714 ( 3.993 -0.755 0.000) 4.064 13.795 ( -0.612 0.343 0.000) 0.701 13.795 ( 0.612 0.343 0.000) 0.701 13.885 ( -1.542 -0.042 0.000) 1.543 13.885 ( 1.542 -0.042 0.000) 1.543 17.446 ( -0.327 -0.104 0.000) 0.343 17.446 ( 0.327 -0.104 0.000) 0.343 26.837 ( -2.008 -0.622 0.000) 2.103 26.837 ( 2.008 -0.622 0.000) 2.103 27.523 ( -6.781 1.637 0.000) 6.976 27.523 ( 6.781 1.637 0.000) 6.976 27.866 ( -2.565 -1.765 0.000) 3.113 27.866 ( 2.565 -1.765 0.000) 3.113 ======================= Grid point 99 (31/150) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( 0.000 0.000 13.517) 13.517 0.296 ( 0.000 0.000 15.261) 15.261 0.508 ( 0.000 0.000 25.972) 25.972 1.253 ( 0.000 0.000 -2.437) 2.437 1.357 ( 0.000 0.000 -1.415) 1.415 1.749 ( 0.000 0.000 2.448) 2.448 2.337 ( 0.000 0.000 -0.234) 0.234 2.489 ( 0.000 0.000 -1.139) 1.139 2.522 ( 0.000 0.000 1.310) 1.310 2.654 ( 0.000 0.000 1.505) 1.505 3.059 ( 0.000 0.000 0.759) 0.759 3.095 ( 0.000 0.000 -1.514) 1.514 3.220 ( 0.000 0.000 -2.345) 2.345 3.270 ( 0.000 0.000 0.244) 0.244 3.446 ( 0.000 0.000 0.116) 0.116 3.752 ( 0.000 0.000 -2.664) 2.664 3.822 ( 0.000 0.000 1.388) 1.388 3.938 ( 0.000 0.000 -0.210) 0.210 13.754 ( 0.000 0.000 0.065) 0.065 13.768 ( 0.000 0.000 0.218) 0.218 13.780 ( 0.000 0.000 -0.143) 0.143 13.861 ( 0.000 0.000 -0.612) 0.612 17.455 ( 0.000 0.000 0.758) 0.758 17.622 ( 0.000 0.000 -0.703) 0.703 26.744 ( 0.000 0.000 0.489) 0.489 26.917 ( 0.000 0.000 -0.997) 0.997 26.944 ( 0.000 0.000 3.309) 3.309 27.527 ( 0.000 0.000 1.293) 1.293 27.709 ( 0.000 0.000 -3.277) 3.277 27.825 ( 0.000 0.000 -1.237) 1.237 ======================= Grid point 100 (32/150) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 7.355 0.000 10.398) 12.737 0.464 ( 13.924 0.000 9.390) 16.795 0.809 ( 22.673 0.000 17.143) 28.425 1.351 ( 8.579 0.000 -2.723) 9.000 1.376 ( 1.921 0.000 -1.405) 2.380 1.724 ( -2.074 0.000 2.866) 3.537 2.300 ( -3.064 0.000 0.071) 3.065 2.394 ( -5.030 0.000 2.787) 5.750 2.463 ( -2.582 0.000 -1.067) 2.794 2.666 ( 0.803 0.000 0.634) 1.024 2.958 ( -6.045 0.000 -0.007) 6.045 3.181 ( 4.749 0.000 0.137) 4.751 3.220 ( -1.301 0.000 -0.825) 1.541 3.301 ( 1.852 0.000 -0.078) 1.854 3.468 ( 2.113 0.000 0.272) 2.130 3.665 ( -1.798 0.000 2.485) 3.067 3.933 ( -0.490 0.000 -0.201) 0.530 4.045 ( 6.339 0.000 -6.722) 9.240 13.712 ( -0.366 0.000 0.200) 0.417 13.773 ( -0.593 0.000 -0.252) 0.645 13.862 ( 2.859 0.000 -2.460) 3.771 13.867 ( 0.474 0.000 -0.478) 0.673 17.456 ( 0.084 0.000 0.707) 0.712 17.544 ( -3.641 0.000 2.978) 4.704 26.746 ( 0.144 0.000 0.451) 0.474 26.853 ( -1.410 0.000 -0.006) 1.410 26.944 ( -0.072 0.000 -1.805) 1.806 27.420 ( -7.244 0.000 -1.536) 7.405 27.851 ( 10.798 0.000 -0.568) 10.813 28.458 ( 26.871 0.000 -26.384) 37.659 ======================= Grid point 101 (33/150) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 15.594 0.000 1.344) 15.652 0.761 ( 15.569 0.000 5.043) 16.366 1.240 ( 19.989 0.000 12.923) 23.803 1.423 ( 3.090 0.000 -1.304) 3.354 1.469 ( -0.328 0.000 -0.713) 0.785 1.736 ( 5.787 0.000 1.130) 5.897 2.230 ( -4.018 0.000 0.231) 4.025 2.349 ( -0.018 0.000 -1.742) 1.742 2.394 ( -4.294 0.000 -0.674) 4.347 2.657 ( -2.578 0.000 -2.821) 3.821 2.853 ( -3.935 0.000 3.043) 4.974 3.159 ( -4.829 0.000 0.998) 4.931 3.269 ( 4.303 0.000 0.532) 4.335 3.343 ( 2.343 0.000 -0.068) 2.344 3.521 ( 3.015 0.000 0.776) 3.114 3.642 ( -0.875 0.000 2.265) 2.428 3.924 ( -0.191 0.000 -0.192) 0.271 4.078 ( -1.221 0.000 -1.981) 2.327 13.717 ( 0.565 0.000 -0.303) 0.641 13.760 ( -0.608 0.000 -0.349) 0.701 13.876 ( 0.398 0.000 -0.323) 0.512 13.887 ( 0.327 0.000 -0.997) 1.049 17.459 ( 0.187 0.000 0.582) 0.612 17.501 ( -1.274 0.000 1.493) 1.963 26.752 ( 0.521 0.000 0.336) 0.620 26.840 ( -0.586 0.000 -0.883) 1.060 26.952 ( 1.214 0.000 -3.307) 3.522 27.285 ( -6.517 0.000 -3.236) 7.276 28.081 ( 12.353 0.000 0.706) 12.373 28.706 ( 3.077 0.000 -12.408) 12.784 ======================= Grid point 102 (34/150) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 14.994 0.000 0.981) 15.026 1.050 ( 13.463 0.000 2.708) 13.733 1.359 ( -8.937 0.000 2.296) 9.227 1.393 ( -1.983 0.000 1.832) 2.699 1.647 ( 16.217 0.000 5.564) 17.145 1.878 ( 5.503 0.000 -1.150) 5.621 2.166 ( -1.792 0.000 0.660) 1.909 2.297 ( -5.680 0.000 0.459) 5.698 2.379 ( 2.812 0.000 -4.468) 5.279 2.563 ( -6.061 0.000 -5.950) 8.494 2.826 ( 1.281 0.000 6.004) 6.139 3.039 ( -7.108 0.000 2.934) 7.689 3.345 ( 3.275 0.000 0.145) 3.279 3.383 ( 1.373 0.000 -0.365) 1.421 3.574 ( 2.235 0.000 1.470) 2.675 3.626 ( -0.870 0.000 2.263) 2.424 3.933 ( 1.237 0.000 -0.222) 1.257 4.032 ( -2.994 0.000 -0.594) 3.052 13.729 ( 0.665 0.000 -0.301) 0.730 13.750 ( -0.459 0.000 -0.316) 0.557 13.881 ( 0.177 0.000 -0.299) 0.347 13.887 ( -0.159 0.000 -0.476) 0.501 17.464 ( 0.316 0.000 0.461) 0.559 17.483 ( -0.701 0.000 0.696) 0.988 26.767 ( 1.049 0.000 0.158) 1.061 26.821 ( -1.370 0.000 -0.343) 1.412 26.995 ( 3.099 0.000 -4.156) 5.185 27.167 ( -5.501 0.000 -3.990) 6.796 28.321 ( 11.779 0.000 0.527) 11.790 28.676 ( -5.111 0.000 -4.546) 6.840 ======================= Grid point 103 (35/150) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -11.374 0.000 1.648) 11.493 1.135 ( 11.374 0.000 1.648) 11.493 1.285 ( -8.211 0.000 2.155) 8.489 1.285 ( 8.211 0.000 2.155) 8.489 1.882 ( -5.558 0.000 1.274) 5.702 1.882 ( 5.558 0.000 1.274) 5.702 2.187 ( -4.101 0.000 1.296) 4.301 2.187 ( 4.101 0.000 1.296) 4.301 2.454 ( -3.472 0.000 -6.058) 6.982 2.454 ( 3.472 0.000 -6.058) 6.982 2.902 ( -5.787 0.000 5.084) 7.703 2.902 ( 5.787 0.000 5.084) 7.703 3.388 ( -0.697 0.000 -0.345) 0.778 3.388 ( 0.697 0.000 -0.345) 0.778 3.607 ( -0.757 0.000 2.050) 2.185 3.607 ( 0.757 0.000 2.050) 2.185 3.973 ( -1.825 0.000 -0.314) 1.852 3.973 ( 1.825 0.000 -0.314) 1.852 13.741 ( -0.472 0.000 -0.267) 0.543 13.741 ( 0.472 0.000 -0.267) 0.543 13.884 ( -0.017 0.000 -0.351) 0.351 13.884 ( 0.017 0.000 -0.351) 0.351 17.471 ( -0.430 0.000 0.450) 0.622 17.471 ( 0.430 0.000 0.450) 0.622 26.792 ( -1.414 0.000 -0.054) 1.415 26.792 ( 1.414 0.000 -0.054) 1.415 27.070 ( -3.359 0.000 -4.245) 5.414 27.070 ( 3.359 0.000 -4.245) 5.414 28.530 ( -7.761 0.000 -1.023) 7.828 28.530 ( 7.761 0.000 -1.023) 7.828 ======================= Grid point 108 (36/150) ======================= q-point: ( 0.00 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 0.000 9.578 10.781) 14.421 0.424 ( 0.000 12.997 8.236) 15.387 0.743 ( 0.000 19.886 16.216) 25.659 1.283 ( 0.000 2.946 -2.286) 3.729 1.391 ( 0.000 3.527 -1.407) 3.797 1.755 ( 0.000 0.434 2.166) 2.209 2.280 ( 0.000 -2.570 -0.135) 2.574 2.477 ( 0.000 -1.206 5.197) 5.335 2.508 ( 0.000 -1.349 1.341) 1.902 2.642 ( 0.000 -1.242 1.481) 1.933 3.050 ( 0.000 -0.832 0.710) 1.093 3.055 ( 0.000 -0.437 -0.984) 1.076 3.260 ( 0.000 -0.432 -6.531) 6.545 3.261 ( 0.000 -0.932 0.307) 0.981 3.421 ( 0.000 -2.354 0.050) 2.355 3.676 ( 0.000 -4.554 3.084) 5.500 3.766 ( 0.000 1.254 -2.676) 2.955 4.048 ( 0.000 0.688 -6.148) 6.187 13.736 ( 0.000 -0.668 1.689) 1.816 13.756 ( 0.000 0.201 0.065) 0.211 13.781 ( 0.000 0.171 -0.141) 0.221 13.918 ( 0.000 1.667 -2.815) 3.272 17.471 ( 0.000 0.806 -0.214) 0.834 17.582 ( 0.000 -2.333 1.275) 2.659 26.822 ( 0.000 5.061 -2.976) 5.871 26.937 ( 0.000 -0.666 3.338) 3.404 26.950 ( 0.000 2.389 -0.965) 2.577 27.259 ( 0.000 -7.340 11.835) 13.927 27.710 ( 0.000 0.147 -3.316) 3.319 28.262 ( 0.000 15.028 -19.883) 24.923 ======================= Grid point 109 (37/150) ======================= q-point: ( 0.12 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 3.109 11.278 9.350) 14.976 0.515 ( 11.105 4.462 9.947) 15.562 0.957 ( 18.144 14.717 11.990) 26.260 1.366 ( 6.347 1.871 -2.715) 7.152 1.414 ( 3.119 3.478 -1.225) 4.829 1.730 ( -2.021 0.586 2.647) 3.382 2.254 ( -2.227 -3.026 0.160) 3.761 2.359 ( -4.768 -0.597 3.892) 6.184 2.554 ( -1.041 3.578 -1.573) 4.045 2.657 ( 1.163 -0.768 0.741) 1.579 2.939 ( -5.590 -1.185 0.706) 5.758 3.145 ( 2.414 -2.473 0.092) 3.457 3.210 ( -1.732 -1.800 -2.327) 3.414 3.288 ( 1.943 -0.922 -0.087) 2.153 3.454 ( 2.494 -1.839 0.017) 3.099 3.610 ( -2.121 -3.525 2.853) 5.007 3.872 ( 3.661 -2.583 -1.745) 4.809 4.065 ( 1.095 -1.051 -5.022) 5.246 13.707 ( -0.555 -0.162 0.570) 0.811 13.775 ( -0.553 0.207 -0.234) 0.635 13.806 ( 2.268 -1.526 0.207) 2.741 13.925 ( 0.399 1.564 -2.152) 2.690 17.468 ( -0.305 0.675 0.051) 0.743 17.538 ( -2.804 -0.540 2.087) 3.536 26.783 ( -1.556 3.213 0.537) 3.609 26.913 ( -0.313 2.557 -2.095) 3.320 26.956 ( -0.409 3.373 -0.727) 3.474 27.361 ( 0.822 -4.930 2.963) 5.810 27.800 ( 10.092 -3.053 -2.012) 10.733 28.446 ( 12.633 -0.996 -17.095) 21.279 ======================= Grid point 110 (38/150) ======================= q-point: ( 0.25 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 13.275 5.733 3.648) 14.913 0.778 ( 14.576 1.227 6.736) 16.104 1.325 ( 17.061 8.454 8.667) 20.920 1.443 ( 2.942 1.859 -1.487) 3.784 1.488 ( 0.017 1.851 -0.582) 1.940 1.735 ( 4.507 0.063 1.613) 4.788 2.209 ( -2.014 -1.866 0.516) 2.793 2.310 ( -0.477 -0.826 0.509) 1.081 2.488 ( -4.946 5.587 -2.758) 7.955 2.659 ( -1.787 0.209 -2.196) 2.839 2.841 ( -3.892 -1.091 2.989) 5.027 3.100 ( -4.677 -5.188 0.922) 7.045 3.253 ( 3.750 -1.968 0.176) 4.239 3.333 ( 2.392 -0.735 -0.161) 2.507 3.506 ( 2.704 -1.776 0.804) 3.333 3.591 ( -0.293 -3.810 2.656) 4.654 3.899 ( 0.219 -2.151 -1.192) 2.469 4.063 ( -1.436 -1.965 -1.903) 3.089 13.711 ( 0.722 -0.332 -0.039) 0.796 13.763 ( -0.576 0.281 -0.304) 0.709 13.838 ( 1.216 -1.470 0.104) 1.911 13.925 ( -0.441 1.439 -1.114) 1.872 17.463 ( -0.163 0.244 0.431) 0.522 17.499 ( -1.249 -0.129 1.194) 1.733 26.776 ( 0.484 2.556 0.288) 2.618 26.901 ( -1.324 3.565 -1.077) 3.952 26.960 ( 1.231 2.203 -3.226) 4.096 27.298 ( -5.165 1.247 -1.865) 5.631 28.030 ( 12.157 -4.856 -0.355) 13.096 28.605 ( 3.178 -8.519 -8.765) 12.629 ======================= Grid point 111 (39/150) ======================= q-point: ( 0.38 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 14.522 3.068 1.639) 14.933 1.056 ( 13.303 0.438 3.885) 13.866 1.372 ( -8.419 1.456 1.997) 8.774 1.420 ( -3.027 2.565 1.024) 4.097 1.680 ( 13.862 2.914 3.471) 14.584 1.851 ( 5.045 -2.046 -0.062) 5.444 2.190 ( 0.330 2.132 0.449) 2.203 2.316 ( -0.850 0.899 0.021) 1.237 2.394 ( -2.608 2.623 -3.805) 5.307 2.578 ( -5.676 1.256 -5.294) 7.863 2.809 ( 0.783 -1.577 5.692) 5.958 2.993 ( -6.028 -4.239 2.875) 7.910 3.322 ( 3.031 -2.477 0.032) 3.915 3.370 ( 1.199 -1.147 -0.308) 1.688 3.551 ( 1.677 -2.383 1.520) 3.287 3.590 ( 0.076 -2.714 2.572) 3.740 3.907 ( 0.891 -2.429 -1.228) 2.864 4.018 ( -2.766 -1.739 -0.395) 3.291 13.728 ( 0.881 -0.048 -0.195) 0.904 13.753 ( -0.464 0.313 -0.257) 0.615 13.859 ( 1.025 -0.896 -0.151) 1.370 13.910 ( -1.002 0.963 -0.483) 1.471 17.463 ( 0.185 -0.096 0.438) 0.484 17.481 ( -0.700 -0.117 0.582) 0.918 26.795 ( 1.329 2.639 0.007) 2.955 26.867 ( -2.003 3.426 -0.279) 3.978 27.002 ( 2.820 1.198 -4.487) 5.434 27.194 ( -5.025 2.877 -2.980) 6.512 28.256 ( 10.571 -6.265 -0.652) 12.305 28.594 ( -3.512 -7.480 -2.826) 8.734 ======================= Grid point 112 (40/150) ======================= q-point: (-0.50 0.09 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.000 1.348 0.772) 1.553 1.185 ( -0.000 3.239 3.224) 4.570 1.279 ( -0.000 -0.216 1.787) 1.800 1.309 ( 0.000 1.942 2.254) 2.975 1.849 ( -0.000 -1.550 -0.503) 1.630 1.890 ( 0.000 -0.748 1.690) 1.848 2.225 ( -0.000 4.142 0.576) 4.182 2.245 ( 0.000 5.000 1.830) 5.324 2.412 ( -0.000 -1.645 -5.767) 5.997 2.495 ( 0.000 1.704 -5.228) 5.499 2.852 ( 0.000 -3.701 5.165) 6.354 2.896 ( -0.000 -1.463 4.520) 4.751 3.359 ( 0.000 -2.575 -0.531) 2.629 3.377 ( -0.000 -1.615 -0.013) 1.615 3.569 ( 0.000 -2.588 1.685) 3.088 3.590 ( 0.000 -2.102 2.658) 3.388 3.926 ( 0.000 -2.982 -1.891) 3.531 3.978 ( -0.000 -1.296 0.558) 1.411 13.741 ( 0.000 0.138 -0.305) 0.335 13.745 ( 0.000 0.304 -0.116) 0.325 13.875 ( 0.000 -0.280 -0.639) 0.698 13.894 ( -0.000 0.368 0.060) 0.372 17.468 ( 0.000 -0.259 0.326) 0.416 17.472 ( -0.000 -0.054 0.493) 0.496 26.821 ( 0.000 2.505 -0.405) 2.537 26.833 ( -0.000 3.501 0.183) 3.506 27.047 ( -0.000 -0.184 -5.484) 5.487 27.127 ( 0.000 4.225 -2.433) 4.876 28.399 ( 0.000 -9.451 -3.174) 9.970 28.519 ( -0.000 -4.145 1.285) 4.340 ======================= Grid point 117 (41/150) ======================= q-point: ( 0.00 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.000 13.512 4.146) 14.134 0.704 ( 0.000 14.288 4.748) 15.056 1.175 ( 0.000 22.046 8.605) 23.666 1.363 ( 0.000 4.793 -1.912) 5.160 1.489 ( 0.000 5.869 -0.917) 5.940 1.766 ( 0.000 0.764 1.901) 2.049 2.243 ( 0.000 -1.878 -0.590) 1.968 2.457 ( 0.000 -0.183 5.848) 5.851 2.471 ( 0.000 -2.253 1.420) 2.663 2.606 ( 0.000 -2.306 1.432) 2.714 3.025 ( 0.000 -1.748 0.650) 1.865 3.062 ( 0.000 0.157 -2.557) 2.561 3.214 ( 0.000 -3.003 -3.742) 4.798 3.234 ( 0.000 -1.708 0.394) 1.753 3.364 ( 0.000 -3.036 -0.049) 3.037 3.624 ( 0.000 -1.684 -0.991) 1.954 3.795 ( 0.000 1.535 -2.779) 3.175 3.987 ( 0.000 -5.671 -4.708) 7.371 13.737 ( 0.000 0.448 1.155) 1.239 13.761 ( 0.000 0.293 0.068) 0.301 13.786 ( 0.000 0.304 -0.135) 0.333 13.924 ( 0.000 -0.534 -1.463) 1.557 17.477 ( 0.000 -0.156 -0.028) 0.158 17.546 ( 0.000 -1.458 0.696) 1.616 26.885 ( 0.000 0.715 -1.472) 1.636 26.919 ( 0.000 -1.120 3.417) 3.596 26.994 ( 0.000 1.347 -0.724) 1.529 27.240 ( 0.000 5.059 7.302) 8.884 27.715 ( 0.000 0.281 -3.423) 3.435 28.412 ( 0.000 2.781 -12.617) 12.919 ======================= Grid point 118 (42/150) ======================= q-point: ( 0.12 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 3.662 11.854 5.898) 13.737 0.708 ( 1.846 13.489 5.450) 14.665 1.303 ( 10.856 17.593 5.969) 21.517 1.425 ( 4.961 4.067 -2.285) 6.810 1.507 ( 2.178 5.629 -0.439) 6.051 1.747 ( -1.521 1.154 2.401) 3.068 2.204 ( -2.963 -2.181 0.712) 3.747 2.365 ( -3.590 1.177 2.886) 4.755 2.559 ( 2.315 -2.323 1.176) 3.484 2.637 ( 3.045 -1.474 0.943) 3.512 2.935 ( -6.058 0.657 0.023) 6.094 3.094 ( -1.629 -2.718 -1.828) 3.658 3.158 ( -1.402 -2.900 -1.688) 3.637 3.269 ( 2.314 -1.028 -0.258) 2.545 3.396 ( 2.590 -3.357 0.489) 4.268 3.565 ( -3.240 -1.373 0.440) 3.547 3.836 ( 1.684 -1.589 -2.224) 3.210 3.997 ( 0.758 -5.028 -4.068) 6.512 13.714 ( -0.882 0.751 0.694) 1.351 13.781 ( -0.429 0.344 -0.201) 0.585 13.791 ( 1.684 -0.299 0.383) 1.753 13.933 ( 0.634 -0.401 -1.302) 1.503 17.473 ( -0.409 -0.146 0.092) 0.444 17.524 ( -1.687 -0.751 0.812) 2.017 26.844 ( -1.550 2.101 0.581) 2.675 26.914 ( -0.275 -0.587 -1.378) 1.522 27.069 ( 2.533 4.276 -2.289) 5.472 27.288 ( 4.320 -0.019 7.479) 8.637 27.762 ( 5.186 -0.954 -3.660) 6.419 28.421 ( 0.846 -1.471 -9.791) 9.937 ======================= Grid point 119 (43/150) ======================= q-point: ( 0.25 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 8.616 10.120 4.286) 13.965 0.845 ( 10.985 6.807 5.649) 14.104 1.487 ( 2.553 2.602 -2.392) 4.360 1.514 ( 3.529 6.332 0.705) 7.283 1.560 ( 5.238 7.252 2.963) 9.423 1.750 ( 2.967 1.821 2.562) 4.322 2.173 ( 0.633 -1.376 0.802) 1.714 2.321 ( -0.845 1.767 1.268) 2.334 2.559 ( -2.089 0.626 -1.313) 2.545 2.674 ( -0.520 1.238 -1.331) 1.891 2.824 ( -4.541 0.016 2.528) 5.198 2.991 ( -5.916 -4.689 -0.753) 7.586 3.194 ( 2.926 -3.641 0.051) 4.672 3.312 ( 1.741 -1.724 -0.326) 2.471 3.448 ( 2.537 -3.237 1.463) 4.366 3.534 ( -0.091 -2.032 1.476) 2.513 3.843 ( -0.382 -3.541 -1.821) 4.001 3.997 ( -1.056 -4.232 -2.219) 4.894 13.712 ( 0.661 0.537 0.313) 0.908 13.771 ( -0.478 0.488 -0.221) 0.718 13.821 ( 1.421 -0.416 0.323) 1.516 13.938 ( -0.311 -0.029 -0.893) 0.946 17.464 ( -0.446 -0.164 0.352) 0.591 17.495 ( -1.159 -0.301 0.559) 1.322 26.836 ( 0.398 2.653 -0.300) 2.700 26.908 ( -0.322 -0.998 -1.656) 1.961 27.078 ( -0.413 7.048 -2.975) 7.661 27.332 ( -0.636 2.332 2.527) 3.497 27.914 ( 9.459 -5.840 -2.845) 11.475 28.433 ( 0.010 -7.805 -4.449) 8.984 ======================= Grid point 120 (44/150) ======================= q-point: ( 0.38 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 12.240 6.972 1.724) 14.192 1.080 ( 12.199 2.680 4.203) 13.178 1.418 ( -7.167 3.020 1.083) 7.852 1.484 ( -5.227 3.482 0.272) 6.286 1.719 ( 7.729 -0.423 0.288) 7.746 1.833 ( 3.684 0.793 1.308) 3.989 2.232 ( 4.674 1.437 -0.914) 4.975 2.338 ( 2.544 2.636 0.369) 3.682 2.484 ( -5.061 4.857 -1.633) 7.202 2.606 ( -5.600 1.771 -3.248) 6.711 2.775 ( -0.665 -1.362 4.163) 4.430 2.897 ( -3.605 -4.542 2.330) 6.249 3.251 ( 2.690 -4.382 0.017) 5.142 3.329 ( -0.038 -3.238 -0.049) 3.238 3.493 ( 2.072 -2.723 1.894) 3.911 3.543 ( 0.409 -2.032 1.815) 2.755 3.841 ( 0.558 -4.040 -1.917) 4.507 3.959 ( -2.595 -4.005 -0.824) 4.843 13.732 ( 1.102 0.473 0.017) 1.199 13.762 ( -0.451 0.579 -0.158) 0.751 13.849 ( 1.531 -0.167 0.047) 1.541 13.921 ( -1.316 0.177 -0.393) 1.385 17.459 ( -0.001 -0.280 0.342) 0.442 17.478 ( -0.703 -0.276 0.359) 0.836 26.850 ( 0.903 2.184 -0.714) 2.469 26.899 ( -0.657 -0.370 -1.002) 1.254 27.078 ( 0.575 6.254 -4.321) 7.623 27.287 ( -3.050 6.282 0.173) 6.986 28.091 ( 7.777 -9.517 -3.191) 12.698 28.414 ( -1.880 -9.736 0.001) 9.916 ======================= Grid point 121 (45/150) ======================= q-point: (-0.50 0.18 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -0.000 4.958 0.101) 4.959 1.266 ( -0.000 4.823 3.300) 5.844 1.283 ( 0.000 0.905 0.956) 1.317 1.355 ( 0.000 2.396 2.819) 3.700 1.820 ( 0.000 -1.603 -1.372) 2.110 1.854 ( -0.000 -2.776 0.625) 2.846 2.310 ( -0.000 2.312 -3.126) 3.888 2.369 ( 0.000 6.676 1.604) 6.866 2.424 ( 0.000 4.691 -1.100) 4.818 2.518 ( 0.000 0.754 -3.304) 3.389 2.777 ( 0.000 -3.068 4.100) 5.121 2.856 ( -0.000 -2.256 3.588) 4.238 3.286 ( 0.000 -4.565 -0.553) 4.598 3.320 ( -0.000 -4.064 0.628) 4.112 3.523 ( -0.000 -1.807 1.516) 2.359 3.539 ( 0.000 -2.667 2.315) 3.531 3.857 ( 0.000 -3.832 -2.692) 4.683 3.921 ( 0.000 -4.241 0.296) 4.252 13.748 ( -0.000 0.538 -0.234) 0.587 13.754 ( 0.000 0.575 0.036) 0.576 13.874 ( 0.000 0.154 -0.598) 0.618 13.898 ( -0.000 0.037 0.310) 0.313 17.461 ( 0.000 -0.377 0.149) 0.405 17.469 ( -0.000 -0.250 0.455) 0.519 26.863 ( 0.000 1.190 -1.205) 1.693 26.888 ( -0.000 0.955 -0.167) 0.970 27.089 ( 0.000 5.055 -5.684) 7.606 27.249 ( 0.000 7.821 0.333) 7.828 28.180 ( 0.000 -11.806 -4.872) 12.772 28.384 ( 0.000 -8.740 2.892) 9.206 ======================= Grid point 126 (46/150) ======================= q-point: ( 0.00 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.000 13.233 1.570) 13.326 0.977 ( 0.000 12.810 3.085) 13.176 1.463 ( 0.000 4.852 -1.458) 5.067 1.573 ( 0.000 13.272 0.555) 13.284 1.623 ( 0.000 10.784 2.765) 11.133 1.788 ( 0.000 1.656 1.535) 2.258 2.187 ( 0.000 -3.567 1.064) 3.722 2.423 ( 0.000 -2.447 1.517) 2.879 2.485 ( 0.000 2.908 3.791) 4.778 2.553 ( 0.000 -2.868 1.453) 3.215 2.984 ( 0.000 -2.155 0.664) 2.255 3.032 ( 0.000 -3.168 -3.144) 4.463 3.177 ( 0.000 -0.441 -0.961) 1.057 3.194 ( 0.000 -2.270 0.203) 2.279 3.307 ( 0.000 -2.495 0.030) 2.495 3.594 ( 0.000 -1.331 -2.278) 2.638 3.824 ( 0.000 1.310 -2.957) 3.234 3.847 ( 0.000 -7.853 -3.817) 8.731 13.747 ( 0.000 0.555 0.875) 1.037 13.767 ( 0.000 0.251 0.083) 0.264 13.793 ( 0.000 0.360 -0.132) 0.383 13.908 ( 0.000 -0.967 -0.825) 1.271 17.468 ( 0.000 -0.633 0.138) 0.648 17.521 ( 0.000 -1.043 0.044) 1.043 26.870 ( 0.000 -1.669 0.611) 1.778 26.895 ( 0.000 -1.219 3.523) 3.728 26.998 ( 0.000 -0.391 -0.313) 0.501 27.413 ( 0.000 10.576 3.094) 11.020 27.721 ( 0.000 0.352 -3.570) 3.587 28.429 ( 0.000 -0.381 -8.431) 8.440 ======================= Grid point 127 (47/150) ======================= q-point: ( 0.12 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 1.114 13.360 2.128) 13.574 0.971 ( 0.853 12.371 3.335) 12.841 1.488 ( 2.222 3.923 -2.016) 4.939 1.594 ( 1.131 6.512 -0.824) 6.661 1.668 ( 3.593 11.682 2.835) 12.547 1.780 ( -0.020 2.850 2.507) 3.796 2.161 ( -1.759 -2.164 1.223) 3.045 2.399 ( -2.171 1.764 1.925) 3.396 2.500 ( 2.046 -2.851 2.220) 4.152 2.604 ( 3.756 -1.343 1.616) 4.304 2.941 ( -3.579 -0.409 -0.560) 3.646 3.039 ( -1.705 -2.776 -2.461) 4.083 3.106 ( -2.324 -2.095 0.302) 3.144 3.243 ( 1.645 -1.643 -1.061) 2.556 3.340 ( 3.024 -1.993 1.000) 3.757 3.544 ( -3.684 -0.813 -1.362) 4.011 3.784 ( -1.829 -4.378 -2.170) 5.217 3.900 ( 2.264 -3.631 -3.688) 5.649 13.732 ( -0.684 1.005 0.594) 1.353 13.787 ( 0.816 0.106 0.077) 0.826 13.790 ( 0.266 0.248 0.120) 0.383 13.918 ( 0.843 -0.934 -0.782) 1.481 17.465 ( -0.337 -0.578 0.186) 0.694 17.509 ( -1.047 -0.751 0.084) 1.291 26.848 ( -0.586 -1.400 -0.698) 1.670 26.917 ( 0.085 0.803 1.090) 1.357 27.065 ( 6.073 -2.797 0.986) 6.758 27.408 ( -0.143 9.651 3.707) 10.339 27.751 ( 2.853 -0.224 -3.949) 4.877 28.389 ( -3.783 -1.747 -6.944) 8.098 ======================= Grid point 128 (48/150) ======================= q-point: ( 0.25 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 4.930 10.082 3.046) 11.628 1.045 ( 6.322 11.202 2.385) 13.083 1.532 ( 1.443 1.845 -2.865) 3.701 1.596 ( -0.837 3.224 -0.423) 3.357 1.684 ( -2.122 3.212 1.737) 4.223 1.819 ( 2.919 4.246 2.599) 5.771 2.160 ( 2.315 -0.070 0.607) 2.395 2.376 ( 0.567 3.558 1.605) 3.944 2.536 ( 1.151 -1.749 1.417) 2.529 2.670 ( 2.432 -1.518 0.559) 2.921 2.857 ( -4.850 2.519 0.767) 5.519 2.937 ( -6.491 -0.766 -2.305) 6.930 3.118 ( 1.873 -3.719 0.307) 4.175 3.259 ( 0.056 -3.304 -0.469) 3.337 3.402 ( 2.818 -1.480 1.543) 3.537 3.501 ( -0.283 -1.164 0.115) 1.203 3.755 ( -1.106 -5.246 -1.683) 5.619 3.913 ( -0.847 -3.742 -2.728) 4.708 13.730 ( 0.490 1.126 0.385) 1.287 13.782 ( -0.310 0.586 -0.158) 0.681 13.817 ( 1.571 -0.049 0.382) 1.618 13.929 ( 0.089 -0.677 -0.600) 0.909 17.457 ( -0.394 -0.435 0.255) 0.640 17.488 ( -1.030 -0.462 0.100) 1.133 26.848 ( 0.422 -1.495 -1.962) 2.503 26.905 ( -0.940 0.879 -0.110) 1.292 27.169 ( 3.561 1.173 -1.472) 4.027 27.420 ( 1.179 7.002 4.677) 8.503 27.823 ( 4.320 -3.097 -4.818) 7.174 28.302 ( -4.518 -5.354 -3.203) 7.703 ======================= Grid point 129 (49/150) ======================= q-point: ( 0.38 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 9.702 5.719 1.640) 11.381 1.194 ( 8.276 8.134 1.839) 11.749 1.482 ( -5.610 2.968 -0.455) 6.363 1.546 ( -7.154 2.499 0.163) 7.580 1.680 ( 4.286 -2.394 0.270) 4.916 1.843 ( -1.035 -0.793 0.304) 1.338 2.244 ( 5.526 0.174 -1.468) 5.720 2.425 ( 3.709 4.543 0.420) 5.879 2.535 ( -1.139 1.136 1.333) 2.089 2.668 ( -3.515 3.151 -0.682) 4.770 2.772 ( -2.638 1.587 2.277) 3.829 2.840 ( -2.784 -0.773 0.438) 2.922 3.159 ( 2.109 -4.593 0.258) 5.060 3.247 ( -1.188 -4.543 0.355) 4.709 3.449 ( 2.294 -1.837 1.402) 3.256 3.510 ( 0.238 -1.137 0.871) 1.452 3.751 ( 1.003 -4.806 -1.686) 5.191 3.874 ( -2.936 -4.095 -1.708) 5.320 13.747 ( 1.018 0.969 0.120) 1.410 13.776 ( -0.370 0.749 -0.111) 0.843 13.850 ( 1.776 0.140 0.234) 1.797 13.919 ( -1.088 -0.279 -0.245) 1.150 17.452 ( -0.057 -0.364 0.181) 0.411 17.471 ( -0.698 -0.417 0.163) 0.829 26.859 ( 0.569 -1.468 -1.952) 2.508 26.887 ( -0.819 -0.160 -0.758) 1.127 27.211 ( 1.295 6.181 -3.606) 7.272 27.429 ( -0.443 7.516 3.555) 8.326 27.910 ( 4.004 -7.858 -5.653) 10.476 28.228 ( -2.887 -8.597 1.006) 9.124 ======================= Grid point 130 (50/150) ======================= q-point: (-0.50 0.27 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -0.000 4.134 -1.285) 4.329 1.332 ( -0.000 5.125 0.897) 5.202 1.357 ( 0.000 3.220 1.523) 3.562 1.406 ( 0.000 3.296 2.700) 4.261 1.772 ( 0.000 -3.347 -1.305) 3.592 1.789 ( -0.000 -3.388 0.008) 3.388 2.323 ( -0.000 0.278 -4.344) 4.353 2.452 ( 0.000 0.333 -0.096) 0.347 2.561 ( -0.000 4.497 0.525) 4.527 2.573 ( 0.000 8.185 2.163) 8.466 2.752 ( 0.000 0.695 1.823) 1.951 2.818 ( 0.000 -1.308 2.219) 2.575 3.189 ( 0.000 -4.787 -0.321) 4.798 3.225 ( 0.000 -5.080 1.166) 5.212 3.491 ( -0.000 -2.096 1.101) 2.368 3.494 ( 0.000 -1.226 1.232) 1.738 3.781 ( 0.000 -3.572 -2.471) 4.344 3.824 ( 0.000 -4.966 -0.553) 4.997 13.762 ( -0.000 0.896 -0.150) 0.909 13.768 ( 0.000 0.795 0.067) 0.797 13.879 ( 0.000 0.290 -0.307) 0.422 13.897 ( -0.000 -0.147 0.384) 0.411 17.453 ( 0.000 -0.382 -0.016) 0.382 17.462 ( 0.000 -0.400 0.341) 0.526 26.867 ( -0.000 -0.629 -1.459) 1.588 26.877 ( 0.000 -1.475 -1.304) 1.968 27.225 ( 0.000 7.556 -4.560) 8.826 27.419 ( 0.000 8.603 3.041) 9.124 27.954 ( 0.000 -10.230 -6.528) 12.135 28.197 ( 0.000 -9.368 3.280) 9.926 ======================= Grid point 135 (51/150) ======================= q-point: ( 0.00 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 10.667 0.597) 10.683 1.204 ( 0.000 9.622 2.056) 9.840 1.544 ( 0.000 2.996 -0.998) 3.158 1.676 ( 0.000 1.986 -0.143) 1.991 1.800 ( 0.000 2.786 -0.028) 2.786 1.926 ( 0.000 9.163 0.405) 9.172 2.132 ( 0.000 -0.032 2.712) 2.712 2.379 ( 0.000 -1.858 1.570) 2.432 2.498 ( 0.000 -2.478 1.668) 2.987 2.560 ( 0.000 4.110 2.709) 4.922 2.947 ( 0.000 -1.410 0.629) 1.544 2.954 ( 0.000 -4.206 -3.132) 5.244 3.145 ( 0.000 -2.565 -0.284) 2.580 3.181 ( 0.000 0.496 0.587) 0.769 3.269 ( 0.000 -1.370 0.343) 1.412 3.571 ( 0.000 -0.941 -2.013) 2.222 3.692 ( 0.000 -7.179 -3.015) 7.787 3.846 ( 0.000 0.882 -3.128) 3.250 13.757 ( 0.000 0.375 0.700) 0.794 13.771 ( 0.000 0.147 0.105) 0.181 13.800 ( 0.000 0.293 -0.135) 0.323 13.890 ( 0.000 -0.770 -0.574) 0.961 17.455 ( 0.000 -0.600 0.072) 0.604 17.503 ( 0.000 -0.701 -0.284) 0.756 26.834 ( 0.000 -1.680 1.120) 2.019 26.873 ( 0.000 -0.930 3.622) 3.739 26.989 ( 0.000 -0.392 -0.394) 0.555 27.616 ( 0.000 9.001 1.324) 9.098 27.728 ( 0.000 0.301 -3.711) 3.723 28.410 ( 0.000 -1.309 -6.325) 6.459 ======================= Grid point 136 (52/150) ======================= q-point: ( 0.12 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.403 10.097 1.016) 10.156 1.193 ( 0.509 10.135 1.570) 10.269 1.551 ( 0.532 2.252 -1.482) 2.748 1.671 ( -0.746 1.738 -0.170) 1.899 1.783 ( -1.820 2.265 0.079) 2.907 1.912 ( -1.422 6.185 0.868) 6.405 2.130 ( 0.191 -0.409 1.975) 2.026 2.419 ( 2.459 0.547 1.680) 3.028 2.464 ( -0.269 -0.937 1.819) 2.064 2.603 ( 2.565 1.314 2.386) 3.742 2.922 ( -1.050 -1.300 -1.690) 2.377 2.984 ( 0.560 -2.559 -1.441) 2.990 3.073 ( -3.615 -1.372 1.596) 4.183 3.207 ( 0.276 -1.759 -1.473) 2.311 3.317 ( 3.912 -0.558 1.454) 4.211 3.533 ( -3.169 -0.185 -1.808) 3.653 3.669 ( -1.543 -6.087 -2.197) 6.653 3.861 ( 0.728 -0.809 -3.224) 3.403 13.750 ( -0.263 0.714 0.473) 0.896 13.787 ( 1.277 0.012 0.311) 1.314 13.797 ( -0.192 0.346 -0.105) 0.410 13.901 ( 0.901 -0.788 -0.546) 1.315 17.453 ( -0.211 -0.538 0.087) 0.585 17.495 ( -0.748 -0.583 -0.237) 0.977 26.812 ( -0.736 -1.825 -0.303) 1.991 26.933 ( 1.899 0.706 1.831) 2.731 27.009 ( 4.278 -2.391 1.526) 5.133 27.599 ( -1.341 8.533 1.328) 8.740 27.750 ( 1.795 0.038 -3.642) 4.061 28.353 ( -5.495 -1.733 -5.578) 8.019 ======================= Grid point 137 (53/150) ======================= q-point: ( 0.25 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 1.300 8.751 1.747) 9.018 1.251 ( 4.379 9.201 0.367) 10.196 1.556 ( -0.215 0.466 -2.196) 2.255 1.642 ( -2.079 1.275 -0.113) 2.442 1.722 ( -4.623 1.265 0.362) 4.807 1.870 ( -2.829 0.758 0.637) 2.997 2.157 ( 2.981 -0.451 1.031) 3.187 2.438 ( 1.408 1.755 0.638) 2.339 2.524 ( 3.883 0.986 2.613) 4.783 2.646 ( 2.075 -0.291 1.758) 2.735 2.890 ( -2.748 0.387 -1.443) 3.128 2.942 ( -3.769 0.891 -0.223) 3.880 3.053 ( 0.750 -2.710 0.753) 2.911 3.197 ( -1.120 -2.546 -0.728) 2.875 3.380 ( 2.142 -0.810 1.476) 2.724 3.494 ( -0.159 0.464 -0.786) 0.926 3.648 ( -0.433 -5.002 -1.692) 5.298 3.855 ( -1.509 -2.162 -2.797) 3.843 13.752 ( 0.484 0.940 0.300) 1.099 13.793 ( -0.109 0.517 -0.137) 0.546 13.817 ( 1.721 0.050 0.448) 1.779 13.915 ( 0.410 -0.664 -0.401) 0.877 17.448 ( -0.234 -0.391 0.101) 0.467 17.478 ( -0.921 -0.434 -0.135) 1.027 26.809 ( 0.288 -2.014 -1.400) 2.470 26.920 ( -1.807 0.427 -0.528) 1.931 27.154 ( 8.452 -1.594 1.798) 8.787 27.577 ( -0.767 7.565 2.135) 7.898 27.784 ( 1.417 -1.191 -4.460) 4.829 28.216 ( -7.797 -3.315 -3.356) 9.113 ======================= Grid point 138 (54/150) ======================= q-point: ( 0.38 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 5.448 5.415 1.225) 7.778 1.351 ( 5.514 6.983 -0.119) 8.899 1.514 ( -4.831 -0.127 -1.262) 4.994 1.583 ( -5.690 1.454 -0.355) 5.883 1.651 ( 0.647 -0.272 -0.005) 0.702 1.800 ( -4.222 -3.034 -0.208) 5.203 2.248 ( 5.873 0.273 -0.559) 5.905 2.462 ( -0.193 -0.135 -0.967) 0.995 2.591 ( 3.410 3.836 3.039) 5.965 2.687 ( 1.852 -0.085 1.660) 2.488 2.824 ( -3.514 1.226 1.563) 4.036 2.859 ( -4.132 2.529 -1.022) 4.951 3.079 ( 1.778 -3.063 0.691) 3.608 3.166 ( -1.960 -3.150 0.367) 3.728 3.418 ( 2.187 -1.197 0.626) 2.570 3.497 ( -0.593 -0.372 0.027) 0.701 3.665 ( 2.400 -3.353 -1.520) 4.395 3.806 ( -3.305 -2.594 -2.063) 4.681 13.766 ( 0.874 0.894 0.081) 1.253 13.791 ( -0.235 0.682 -0.126) 0.732 13.853 ( 1.875 0.153 0.413) 1.926 13.912 ( -0.704 -0.347 -0.095) 0.791 17.446 ( -0.016 -0.279 0.047) 0.283 17.462 ( -0.682 -0.396 0.000) 0.789 26.821 ( 0.959 -1.883 -1.578) 2.638 26.881 ( -1.991 -0.487 -1.034) 2.295 27.301 ( 6.002 2.638 -1.398) 6.704 27.567 ( -0.424 5.758 3.866) 6.948 27.799 ( 0.162 -2.961 -6.693) 7.321 28.080 ( -5.317 -6.021 0.248) 8.036 ======================= Grid point 139 (55/150) ======================= q-point: (-0.50 0.36 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 2.571 0.167) 2.577 1.388 ( 0.000 0.618 0.900) 1.092 1.453 ( 0.000 5.742 -1.203) 5.866 1.481 ( -0.000 3.383 0.043) 3.384 1.695 ( 0.000 -3.880 -1.324) 4.099 1.728 ( -0.000 -2.710 0.091) 2.711 2.337 ( 0.000 1.155 -3.098) 3.307 2.432 ( 0.000 -1.426 -0.014) 1.426 2.649 ( -0.000 3.705 1.476) 3.988 2.696 ( -0.000 3.337 3.673) 4.963 2.781 ( 0.000 1.220 0.624) 1.370 2.814 ( 0.000 0.778 0.846) 1.149 3.111 ( 0.000 -2.641 0.203) 2.649 3.132 ( 0.000 -3.785 1.167) 3.960 3.460 ( 0.000 -0.981 -0.102) 0.987 3.470 ( -0.000 -1.193 0.447) 1.275 3.723 ( 0.000 -2.116 -1.877) 2.829 3.741 ( -0.000 -3.087 -1.207) 3.315 13.781 ( -0.000 0.853 -0.127) 0.863 13.783 ( 0.000 0.730 -0.019) 0.730 13.884 ( 0.000 0.202 0.038) 0.205 13.893 ( -0.000 -0.181 0.404) 0.443 17.447 ( 0.000 -0.239 -0.106) 0.261 17.454 ( 0.000 -0.406 0.178) 0.444 26.845 ( -0.000 -1.460 -1.454) 2.061 26.846 ( 0.000 -1.207 -1.280) 1.759 27.366 ( 0.000 6.269 -3.805) 7.333 27.560 ( 0.000 4.246 5.395) 6.865 27.798 ( 0.000 -4.414 -8.258) 9.364 28.027 ( 0.000 -7.425 2.534) 7.845 ======================= Grid point 144 (56/150) ======================= q-point: ( 0.00 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.000 4.726 0.355) 4.740 1.345 ( 0.000 4.011 1.397) 4.248 1.578 ( 0.000 0.585 -0.587) 0.829 1.684 ( 0.000 -0.436 -0.239) 0.498 1.844 ( 0.000 1.437 -0.162) 1.446 1.972 ( 0.000 -0.976 -0.015) 0.976 2.218 ( 0.000 4.462 0.949) 4.562 2.353 ( 0.000 -0.680 1.524) 1.669 2.461 ( 0.000 -0.990 1.975) 2.209 2.630 ( 0.000 2.322 2.578) 3.469 2.881 ( 0.000 -2.560 -3.795) 4.577 2.930 ( 0.000 -0.320 0.534) 0.623 3.103 ( 0.000 -1.307 -0.613) 1.443 3.190 ( 0.000 0.300 1.858) 1.882 3.251 ( 0.000 -0.399 0.547) 0.677 3.559 ( 0.000 -0.171 -1.543) 1.553 3.583 ( 0.000 -3.242 -2.253) 3.947 3.858 ( 0.000 0.314 -3.229) 3.244 13.762 ( 0.000 0.127 0.601) 0.615 13.772 ( 0.000 0.046 0.123) 0.131 13.804 ( 0.000 0.112 -0.139) 0.179 13.879 ( 0.000 -0.286 -0.487) 0.565 17.447 ( 0.000 -0.235 -0.018) 0.236 17.494 ( 0.000 -0.257 -0.420) 0.492 26.810 ( 0.000 -0.670 1.153) 1.334 26.860 ( 0.000 -0.347 3.681) 3.697 26.984 ( 0.000 -0.137 -0.497) 0.515 27.732 ( 0.000 0.119 -3.797) 3.799 27.747 ( 0.000 3.597 0.545) 3.638 28.387 ( 0.000 -0.776 -5.314) 5.371 ======================= Grid point 145 (57/150) ======================= q-point: ( 0.12 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -0.923 3.602 0.828) 3.810 1.359 ( 1.412 5.141 0.578) 5.362 1.574 ( -0.483 0.215 -0.905) 1.048 1.678 ( -0.750 -0.348 -0.290) 0.876 1.817 ( -2.828 0.989 -0.169) 3.001 1.961 ( -1.940 0.139 -0.608) 2.038 2.143 ( -3.743 0.868 1.825) 4.254 2.438 ( 4.537 1.048 1.356) 4.849 2.450 ( 0.766 -0.475 1.720) 1.942 2.636 ( 0.615 1.282 2.452) 2.835 2.894 ( 0.750 -1.177 -3.816) 4.063 2.949 ( 1.596 -0.735 0.436) 1.810 3.051 ( -3.550 -0.658 1.923) 4.090 3.181 ( -0.699 -0.674 -1.198) 1.542 3.311 ( 4.145 -0.082 1.884) 4.554 3.537 ( -1.841 0.631 -1.643) 2.546 3.572 ( -0.817 -3.251 -1.932) 3.869 3.853 ( -0.663 -0.145 -3.120) 3.193 13.760 ( 0.010 0.237 0.379) 0.447 13.787 ( 1.267 0.016 0.355) 1.316 13.802 ( -0.116 0.143 -0.126) 0.223 13.889 ( 0.899 -0.299 -0.457) 1.052 17.445 ( -0.122 -0.210 -0.010) 0.243 17.487 ( -0.630 -0.224 -0.367) 0.763 26.785 ( -0.976 -0.765 0.148) 1.249 26.946 ( 5.204 0.570 2.889) 5.980 26.973 ( 0.657 -1.167 0.321) 1.377 27.717 ( -1.133 2.613 -2.047) 3.508 27.757 ( 0.592 0.845 -1.020) 1.451 28.326 ( -6.004 -0.862 -4.911) 7.804 ======================= Grid point 146 (58/150) ======================= q-point: ( 0.25 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 0.071 3.198 0.850) 3.310 1.400 ( 2.689 4.796 -0.293) 5.506 1.553 ( -1.831 -0.489 -1.282) 2.288 1.651 ( -2.101 -0.137 -0.470) 2.157 1.741 ( -4.549 0.564 -0.182) 4.588 1.867 ( -6.817 -0.472 -1.050) 6.913 2.145 ( 3.628 -0.493 1.817) 4.087 2.450 ( 0.841 0.033 0.684) 1.085 2.551 ( 5.087 0.877 2.009) 5.539 2.658 ( 1.735 0.866 1.954) 2.753 2.876 ( -2.831 -0.969 -2.432) 3.856 2.970 ( -0.858 1.742 1.358) 2.370 3.007 ( 0.077 -2.004 1.442) 2.470 3.162 ( -1.379 -0.974 -1.162) 2.049 3.371 ( 1.804 -0.137 1.524) 2.365 3.512 ( -0.715 1.061 -0.961) 1.600 3.570 ( 1.310 -2.494 -1.926) 3.412 3.826 ( -2.152 -0.709 -2.686) 3.514 13.765 ( 0.553 0.335 0.200) 0.677 13.801 ( 0.027 0.219 -0.131) 0.257 13.818 ( 1.809 0.033 0.508) 1.879 13.906 ( 0.576 -0.264 -0.305) 0.703 17.443 ( -0.118 -0.151 0.002) 0.191 17.472 ( -0.862 -0.178 -0.245) 0.913 26.778 ( 0.252 -0.856 -0.884) 1.256 26.924 ( -2.500 0.060 -0.821) 2.632 27.128 ( 9.928 -0.735 2.654) 10.303 27.691 ( -1.639 3.337 -1.423) 3.980 27.767 ( 0.558 -0.522 -1.309) 1.516 28.170 ( -9.272 -1.261 -3.720) 10.070 ======================= Grid point 147 (59/150) ======================= q-point: ( 0.38 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 2.534 2.220 0.617) 3.424 1.460 ( 3.232 3.543 -0.951) 4.889 1.496 ( -4.024 -0.942 -0.768) 4.203 1.600 ( -2.997 0.048 -0.952) 3.145 1.663 ( -2.677 1.104 -0.501) 2.939 1.740 ( -5.419 -2.448 -0.968) 6.024 2.253 ( 6.734 0.183 0.301) 6.743 2.455 ( -1.126 -0.300 -0.722) 1.371 2.643 ( 4.439 0.935 2.759) 5.310 2.702 ( 2.666 1.648 1.396) 3.431 2.808 ( -3.407 -1.702 0.711) 3.875 2.901 ( -5.115 0.957 0.906) 5.282 3.042 ( 2.297 -0.724 0.925) 2.580 3.127 ( -2.046 -0.883 -0.001) 2.229 3.405 ( 2.126 -0.144 0.099) 2.133 3.490 ( -1.624 -0.299 -0.721) 1.802 3.625 ( 3.686 -0.793 -1.381) 4.016 3.771 ( -3.344 -0.868 -1.998) 3.991 13.779 ( 0.823 0.347 0.003) 0.893 13.801 ( -0.137 0.285 -0.151) 0.350 13.855 ( 1.885 0.060 0.529) 1.959 13.907 ( -0.446 -0.148 0.003) 0.470 17.442 ( 0.045 -0.097 -0.007) 0.107 17.456 ( -0.682 -0.167 -0.114) 0.711 26.793 ( 1.223 -0.790 -1.229) 1.905 26.872 ( -2.629 -0.275 -1.066) 2.850 27.326 ( 9.846 0.320 0.391) 9.859 27.641 ( -3.903 1.603 -1.124) 4.367 27.784 ( 1.275 0.596 -1.641) 2.161 27.993 ( -7.912 -2.495 -1.641) 8.457 ======================= Grid point 148 (60/150) ======================= q-point: (-0.50 0.45 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 0.001 0.351 0.129) 0.374 1.396 ( -0.001 0.641 0.315) 0.714 1.531 ( 0.000 1.640 -1.162) 2.010 1.536 ( -0.000 1.889 -1.565) 2.453 1.646 ( 0.000 -0.244 -1.231) 1.255 1.678 ( -0.000 -2.414 -0.425) 2.451 2.367 ( 0.000 1.741 -1.699) 2.433 2.402 ( 0.000 -1.631 -0.544) 1.719 2.710 ( -0.000 2.251 2.349) 3.254 2.726 ( 0.000 0.408 3.075) 3.102 2.789 ( 0.000 0.256 0.672) 0.719 2.812 ( -0.000 -1.375 1.297) 1.890 3.084 ( 0.000 -0.381 0.574) 0.689 3.087 ( 0.000 -0.860 0.733) 1.130 3.449 ( 0.000 -0.154 -0.696) 0.713 3.452 ( -0.000 -0.481 -0.521) 0.709 3.698 ( 0.000 -0.480 -1.480) 1.555 3.702 ( -0.000 -0.948 -1.342) 1.643 13.793 ( -0.000 0.361 -0.142) 0.388 13.794 ( 0.000 0.287 -0.115) 0.309 13.887 ( 0.000 0.129 0.289) 0.317 13.890 ( -0.000 -0.144 0.396) 0.422 17.444 ( 0.000 0.004 -0.091) 0.091 17.447 ( 0.000 -0.252 0.016) 0.253 26.825 ( -0.000 -0.509 -1.270) 1.368 26.826 ( 0.000 -0.645 -1.166) 1.332 27.473 ( -0.000 4.583 -2.578) 5.258 27.554 ( 0.000 -3.397 0.637) 3.457 27.807 ( 0.000 3.886 -3.010) 4.916 27.901 ( 0.000 -5.363 0.765) 5.418 ======================= Grid point 198 (61/150) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 0.000 0.000 12.464) 12.464 0.574 ( 0.000 0.000 13.880) 13.880 0.964 ( 0.000 0.000 20.837) 20.837 1.184 ( 0.000 0.000 -4.773) 4.773 1.323 ( 0.000 0.000 -1.276) 1.276 1.801 ( 0.000 0.000 2.410) 2.410 2.334 ( 0.000 0.000 0.008) 0.008 2.458 ( 0.000 0.000 -2.081) 2.081 2.557 ( 0.000 0.000 2.329) 2.329 2.683 ( 0.000 0.000 1.166) 1.166 3.055 ( 0.000 0.000 -2.507) 2.507 3.088 ( 0.000 0.000 2.505) 2.505 3.159 ( 0.000 0.000 -3.951) 3.951 3.275 ( 0.000 0.000 0.119) 0.119 3.450 ( 0.000 0.000 0.331) 0.331 3.680 ( 0.000 0.000 -4.675) 4.675 3.856 ( 0.000 0.000 2.032) 2.032 3.934 ( 0.000 0.000 -0.172) 0.172 13.756 ( 0.000 0.000 0.144) 0.144 13.774 ( 0.000 0.000 0.472) 0.472 13.776 ( 0.000 0.000 -0.256) 0.256 13.845 ( 0.000 0.000 -1.027) 1.027 17.476 ( 0.000 0.000 1.370) 1.370 17.603 ( 0.000 0.000 -1.295) 1.295 26.759 ( 0.000 0.000 1.005) 1.005 26.890 ( 0.000 0.000 -1.731) 1.731 27.035 ( 0.000 0.000 6.088) 6.088 27.562 ( 0.000 0.000 2.398) 2.398 27.619 ( 0.000 0.000 -6.041) 6.041 27.791 ( 0.000 0.000 -2.310) 2.310 ======================= Grid point 199 (62/150) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 3.595 0.000 12.759) 13.255 0.669 ( 8.940 0.000 11.435) 14.514 1.141 ( 15.939 0.000 15.626) 22.321 1.274 ( 8.050 0.000 -5.262) 9.617 1.346 ( 2.428 0.000 -0.268) 2.443 1.789 ( -1.024 0.000 3.401) 3.552 2.300 ( -3.126 0.000 0.092) 3.127 2.433 ( -2.354 0.000 -1.988) 3.081 2.450 ( -7.321 0.000 3.063) 7.936 2.669 ( -1.903 0.000 -0.665) 2.016 2.962 ( -4.256 0.000 0.510) 4.287 3.175 ( 0.258 0.000 -3.611) 3.620 3.191 ( 5.557 0.000 1.172) 5.679 3.304 ( 2.205 0.000 0.242) 2.218 3.475 ( 2.502 0.000 0.550) 2.562 3.686 ( 0.073 0.000 -0.891) 0.894 3.930 ( -0.396 0.000 -0.062) 0.401 3.946 ( 6.465 0.000 -3.263) 7.242 13.718 ( -1.130 0.000 0.434) 1.211 13.766 ( -0.793 0.000 -0.469) 0.921 13.833 ( 2.846 0.000 -0.767) 2.948 13.855 ( 0.750 0.000 -0.754) 1.063 17.475 ( -0.060 0.000 1.264) 1.265 17.570 ( -2.605 0.000 0.109) 2.607 26.759 ( 0.035 0.000 0.932) 0.932 26.863 ( -2.898 0.000 0.160) 2.902 26.934 ( -3.999 0.000 1.690) 4.342 27.370 ( -9.998 0.000 -3.959) 10.753 27.846 ( 13.331 0.000 0.279) 13.334 28.136 ( 23.588 0.000 -10.124) 25.669 ======================= Grid point 200 (63/150) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 10.599 0.000 10.206) 14.713 0.884 ( 12.140 0.000 7.415) 14.226 1.384 ( 3.667 0.000 -2.791) 4.608 1.422 ( 4.558 0.000 -4.432) 6.357 1.500 ( 16.130 0.000 13.689) 21.156 1.786 ( 1.764 0.000 3.878) 4.261 2.234 ( -3.214 0.000 0.211) 3.221 2.336 ( -4.082 0.000 0.512) 4.114 2.375 ( -3.346 0.000 -1.298) 3.589 2.592 ( -5.863 0.000 -3.925) 7.056 2.914 ( -0.841 0.000 3.049) 3.163 3.151 ( -2.679 0.000 -1.939) 3.307 3.286 ( 4.110 0.000 1.284) 4.306 3.346 ( 2.000 0.000 0.299) 2.023 3.540 ( 3.716 0.000 1.173) 3.897 3.681 ( -0.460 0.000 1.259) 1.340 3.924 ( -0.071 0.000 0.220) 0.231 4.027 ( 1.392 0.000 -3.129) 3.424 13.713 ( 0.329 0.000 -0.050) 0.333 13.751 ( -0.608 0.000 -0.576) 0.837 13.868 ( 0.508 0.000 -0.498) 0.711 13.869 ( 0.917 0.000 -0.797) 1.215 17.474 ( -0.021 0.000 1.004) 1.004 17.524 ( -1.878 0.000 0.772) 2.030 26.761 ( 0.299 0.000 0.703) 0.764 26.822 ( -0.877 0.000 -0.732) 1.142 26.897 ( -0.694 0.000 -2.055) 2.169 27.196 ( -7.730 0.000 -5.868) 9.705 28.106 ( 12.909 0.000 1.886) 13.046 28.482 ( 10.770 0.000 -10.127) 14.784 ======================= Grid point 201 (64/150) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 13.622 0.000 6.035) 14.899 1.114 ( 10.591 0.000 3.803) 11.253 1.402 ( -5.668 0.000 1.483) 5.858 1.411 ( -1.065 0.000 -0.110) 1.071 1.782 ( 11.374 0.000 7.885) 13.839 1.864 ( 4.738 0.000 0.322) 4.749 2.189 ( -0.664 0.000 1.824) 1.941 2.297 ( 0.113 0.000 -3.662) 3.664 2.308 ( -3.599 0.000 0.561) 3.643 2.458 ( -7.233 0.000 -5.112) 8.857 2.922 ( 1.695 0.000 3.910) 4.262 3.076 ( -4.742 0.000 0.540) 4.772 3.351 ( 2.544 0.000 0.513) 2.595 3.378 ( 1.084 0.000 -0.113) 1.090 3.606 ( 2.830 0.000 1.682) 3.292 3.669 ( -0.805 0.000 1.812) 1.983 3.934 ( 1.199 0.000 0.430) 1.274 4.016 ( -1.928 0.000 -1.095) 2.218 13.724 ( 0.677 0.000 -0.222) 0.712 13.743 ( -0.340 0.000 -0.443) 0.559 13.874 ( 0.139 0.000 -0.470) 0.490 13.876 ( 0.024 0.000 -0.597) 0.598 17.475 ( 0.166 0.000 0.727) 0.746 17.496 ( -1.039 0.000 0.635) 1.217 26.772 ( 0.748 0.000 0.331) 0.818 26.810 ( -0.796 0.000 -0.780) 1.114 26.907 ( 1.936 0.000 -4.335) 4.747 27.065 ( -5.774 0.000 -6.356) 8.587 28.339 ( 10.637 0.000 1.419) 10.731 28.579 ( 0.017 0.000 -5.118) 5.118 ======================= Grid point 202 (65/150) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -7.961 0.000 2.607) 8.376 1.176 ( 7.961 0.000 2.607) 8.376 1.342 ( -4.470 0.000 3.305) 5.559 1.342 ( 4.470 0.000 3.305) 5.559 1.909 ( -0.361 0.000 1.689) 1.727 1.909 ( 0.361 0.000 1.689) 1.727 2.229 ( -3.798 0.000 2.985) 4.831 2.229 ( 3.798 0.000 2.985) 4.831 2.339 ( -3.230 0.000 -5.709) 6.559 2.339 ( 3.230 0.000 -5.709) 6.559 2.982 ( -4.283 0.000 2.901) 5.173 2.982 ( 4.283 0.000 2.901) 5.173 3.383 ( -0.386 0.000 -0.164) 0.420 3.383 ( 0.386 0.000 -0.164) 0.420 3.648 ( -0.827 0.000 1.877) 2.051 3.648 ( 0.827 0.000 1.877) 2.051 3.970 ( -1.027 0.000 0.083) 1.030 3.970 ( 1.027 0.000 0.083) 1.030 13.735 ( -0.364 0.000 -0.285) 0.462 13.735 ( 0.364 0.000 -0.285) 0.462 13.875 ( -0.004 0.000 -0.529) 0.529 13.875 ( 0.004 0.000 -0.529) 0.529 17.482 ( -0.442 0.000 0.577) 0.727 17.482 ( 0.442 0.000 0.577) 0.727 26.790 ( -0.983 0.000 -0.144) 0.993 26.790 ( 0.983 0.000 -0.144) 0.993 26.968 ( -2.685 0.000 -5.836) 6.424 26.968 ( 2.685 0.000 -5.836) 6.424 28.510 ( -4.097 0.000 -0.982) 4.213 28.510 ( 4.097 0.000 -0.982) 4.213 ======================= Grid point 207 (66/150) ======================= q-point: ( 0.00 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 8.876 10.313) 13.607 0.641 ( 0.000 5.617 12.917) 14.085 1.073 ( 0.000 10.721 16.143) 19.379 1.219 ( 0.000 3.349 -4.477) 5.591 1.361 ( 0.000 3.905 -0.775) 3.981 1.801 ( 0.000 0.050 2.221) 2.222 2.295 ( 0.000 -2.154 1.507) 2.629 2.513 ( 0.000 3.213 -0.860) 3.326 2.544 ( 0.000 -1.292 2.356) 2.687 2.670 ( 0.000 -1.278 1.155) 1.722 3.023 ( 0.000 -2.299 -2.267) 3.229 3.078 ( 0.000 -0.973 2.374) 2.566 3.142 ( 0.000 -1.461 -5.587) 5.775 3.266 ( 0.000 -0.885 0.086) 0.889 3.424 ( 0.000 -2.325 0.463) 2.370 3.694 ( 0.000 1.163 -4.741) 4.882 3.743 ( 0.000 -6.749 3.764) 7.727 3.965 ( 0.000 -0.575 -2.999) 3.054 13.758 ( 0.000 0.201 0.143) 0.247 13.763 ( 0.000 -0.457 1.218) 1.301 13.778 ( 0.000 0.178 -0.252) 0.308 13.873 ( 0.000 1.633 -2.013) 2.592 17.481 ( 0.000 0.319 0.998) 1.048 17.585 ( 0.000 -1.542 -0.661) 1.678 26.801 ( 0.000 3.693 0.136) 3.695 26.924 ( 0.000 2.655 -1.740) 3.174 27.029 ( 0.000 -0.585 6.146) 6.174 27.441 ( 0.000 -5.928 7.751) 9.758 27.620 ( 0.000 0.042 -6.113) 6.113 27.977 ( 0.000 11.298 -10.925) 15.716 ======================= Grid point 208 (67/150) ======================= q-point: ( 0.12 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 2.677 7.792 10.742) 13.538 0.722 ( 7.897 4.168 11.288) 14.393 1.212 ( 12.333 7.221 10.995) 18.032 1.297 ( 6.888 2.604 -3.906) 8.336 1.390 ( 3.357 4.357 0.589) 5.532 1.790 ( -0.861 0.206 3.185) 3.306 2.270 ( -2.273 -1.837 1.389) 3.236 2.428 ( -6.141 -0.512 3.275) 6.979 2.513 ( -3.207 4.508 -2.582) 6.105 2.663 ( -1.212 -0.588 -0.507) 1.439 2.951 ( -4.018 -0.919 0.608) 4.166 3.124 ( 0.403 -4.392 -2.917) 5.287 3.178 ( 4.239 -1.592 0.097) 4.530 3.289 ( 1.957 -1.093 0.154) 2.247 3.458 ( 3.019 -1.776 0.546) 3.545 3.659 ( -1.214 -2.669 1.303) 3.209 3.831 ( 4.458 -4.414 -1.845) 6.539 3.979 ( 1.607 -1.015 -3.672) 4.134 13.719 ( -1.195 0.190 0.668) 1.382 13.769 ( -0.713 0.250 -0.433) 0.871 13.811 ( 2.087 -0.886 0.338) 2.292 13.886 ( 1.042 1.554 -1.846) 2.628 17.479 ( -0.169 0.240 0.966) 1.010 17.559 ( -2.176 -1.021 0.187) 2.410 26.795 ( -0.622 3.240 0.688) 3.371 26.895 ( -2.507 1.171 -0.498) 2.811 26.960 ( -3.093 3.630 1.793) 5.095 27.376 ( -7.302 0.579 -2.002) 7.594 27.776 ( 13.645 -5.155 0.251) 14.589 28.178 ( 15.433 2.703 -10.862) 19.065 ======================= Grid point 209 (68/150) ======================= q-point: ( 0.25 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 8.928 5.619 9.387) 14.121 0.920 ( 11.421 2.627 7.846) 14.103 1.390 ( 4.285 0.875 -3.582) 5.653 1.440 ( 3.954 1.845 -2.926) 5.254 1.537 ( 12.467 4.082 10.740) 16.954 1.792 ( 2.067 0.710 4.109) 4.654 2.223 ( -2.070 -0.929 1.030) 2.492 2.327 ( -3.684 -0.030 1.303) 3.908 2.437 ( -4.172 4.939 -2.436) 6.909 2.600 ( -5.233 0.773 -3.783) 6.503 2.901 ( -1.027 -1.126 3.015) 3.378 3.099 ( -2.528 -4.945 -1.221) 5.687 3.263 ( 3.944 -2.406 0.961) 4.719 3.331 ( 2.105 -1.071 0.017) 2.362 3.526 ( 3.582 -1.495 1.307) 4.095 3.647 ( -0.204 -3.051 2.635) 4.036 3.873 ( 0.625 -3.815 -1.247) 4.062 4.011 ( 0.783 -2.191 -3.294) 4.033 13.712 ( 0.342 0.093 0.201) 0.408 13.755 ( -0.560 0.371 -0.519) 0.849 13.841 ( 1.060 -0.950 0.202) 1.438 13.900 ( 0.260 1.288 -1.360) 1.891 17.475 ( -0.163 0.041 0.856) 0.873 17.519 ( -1.708 -0.528 0.656) 1.905 26.785 ( -0.078 2.334 0.665) 2.428 26.867 ( -0.282 1.688 -1.937) 2.584 26.919 ( -1.477 4.044 -0.937) 4.406 27.227 ( -7.183 3.216 -5.462) 9.579 28.040 ( 12.650 -6.148 1.686) 14.165 28.433 ( 9.055 -4.446 -8.487) 13.183 ======================= Grid point 210 (69/150) ======================= q-point: ( 0.38 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 12.495 3.096 5.714) 14.084 1.140 ( 10.462 1.954 4.585) 11.589 1.407 ( -4.870 0.599 0.872) 4.983 1.430 ( -1.897 1.819 -0.083) 2.630 1.758 ( 8.612 -1.436 4.233) 9.703 1.871 ( 4.585 0.151 2.569) 5.258 2.206 ( 0.817 1.158 1.182) 1.845 2.294 ( 0.226 0.553 -2.099) 2.183 2.358 ( -3.782 4.670 0.021) 6.009 2.476 ( -6.835 1.519 -5.174) 8.706 2.905 ( 1.310 -1.598 4.008) 4.509 3.033 ( -4.018 -4.030 0.976) 5.773 3.327 ( 2.479 -2.550 0.499) 3.592 3.364 ( 1.113 -1.222 -0.287) 1.678 3.586 ( 2.255 -1.963 1.969) 3.579 3.646 ( -0.036 -2.149 2.731) 3.475 3.884 ( 0.728 -4.057 -0.848) 4.208 4.001 ( -1.435 -2.062 -1.422) 2.887 13.725 ( 0.759 0.166 -0.096) 0.783 13.747 ( -0.328 0.422 -0.379) 0.655 13.857 ( 0.642 -0.589 -0.067) 0.874 13.897 ( -0.487 0.925 -0.847) 1.346 17.474 ( 0.053 -0.171 0.673) 0.697 17.493 ( -0.942 -0.306 0.551) 1.134 26.795 ( 0.967 2.115 -0.040) 2.326 26.857 ( -1.263 2.881 -0.906) 3.273 26.914 ( 1.231 1.762 -3.861) 4.419 27.105 ( -5.139 4.314 -6.061) 9.041 28.258 ( 9.206 -7.639 1.113) 12.014 28.526 ( 1.055 -5.106 -4.107) 6.638 ======================= Grid point 211 (70/150) ======================= q-point: (-0.50 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -0.000 0.846 2.339) 2.487 1.244 ( 0.000 3.978 2.747) 4.834 1.342 ( -0.000 -0.045 4.241) 4.241 1.357 ( 0.000 1.516 2.493) 2.918 1.846 ( 0.000 -3.150 0.583) 3.204 1.921 ( 0.000 -1.317 1.502) 1.997 2.245 ( -0.000 1.301 0.855) 1.557 2.289 ( 0.000 4.790 2.359) 5.340 2.326 ( -0.000 1.844 -2.667) 3.242 2.379 ( 0.000 2.017 -5.925) 6.259 2.946 ( 0.000 -3.056 3.903) 4.957 2.962 ( -0.000 -2.141 2.273) 3.122 3.354 ( 0.000 -2.509 0.045) 2.509 3.373 ( 0.000 -1.419 -0.331) 1.457 3.609 ( -0.000 -2.425 2.237) 3.299 3.644 ( 0.000 -1.443 2.591) 2.966 3.896 ( 0.000 -4.553 -1.000) 4.662 3.980 ( -0.000 -1.605 -0.384) 1.651 13.736 ( -0.000 0.205 -0.249) 0.323 13.742 ( 0.000 0.458 -0.196) 0.498 13.865 ( 0.000 -0.242 -0.367) 0.440 13.889 ( -0.000 0.605 -0.521) 0.798 17.476 ( 0.000 -0.382 0.540) 0.661 17.482 ( -0.000 -0.105 0.519) 0.530 26.813 ( 0.000 1.757 -0.528) 1.835 26.834 ( -0.000 3.634 -0.121) 3.636 26.938 ( 0.000 -0.366 -5.373) 5.386 27.045 ( 0.000 5.780 -5.665) 8.094 28.365 ( 0.000 -10.000 -0.340) 10.006 28.518 ( -0.000 -3.151 -1.230) 3.383 ======================= Grid point 216 (71/150) ======================= q-point: ( 0.00 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 0.000 8.942 10.021) 13.430 0.822 ( 0.000 11.849 7.248) 13.890 1.309 ( 0.000 5.402 -3.752) 6.577 1.335 ( 0.000 13.421 4.973) 14.313 1.484 ( 0.000 8.716 2.822) 9.161 1.806 ( 0.000 0.458 1.920) 1.974 2.266 ( 0.000 -1.076 2.794) 2.994 2.508 ( 0.000 -2.164 2.422) 3.248 2.550 ( 0.000 0.697 3.096) 3.174 2.634 ( 0.000 -2.315 1.153) 2.586 2.987 ( 0.000 -1.501 -4.940) 5.163 3.050 ( 0.000 -1.858 2.114) 2.814 3.119 ( 0.000 -0.298 -5.486) 5.494 3.239 ( 0.000 -1.872 -0.161) 1.879 3.370 ( 0.000 -2.803 0.983) 2.971 3.629 ( 0.000 -4.665 1.779) 4.993 3.720 ( 0.000 1.294 -5.023) 5.187 3.900 ( 0.000 -5.434 -4.156) 6.841 13.762 ( 0.000 0.259 1.435) 1.458 13.763 ( 0.000 0.303 0.148) 0.337 13.782 ( 0.000 0.310 -0.242) 0.394 13.891 ( 0.000 0.219 -1.898) 1.911 17.483 ( 0.000 -0.183 0.589) 0.617 17.551 ( 0.000 -1.750 -0.190) 1.760 26.870 ( 0.000 2.366 -0.093) 2.368 26.972 ( 0.000 1.779 -1.476) 2.312 27.013 ( 0.000 -0.982 6.302) 6.378 27.394 ( 0.000 1.651 8.437) 8.597 27.621 ( 0.000 0.098 -6.309) 6.310 28.150 ( 0.000 5.899 -13.655) 14.875 ======================= Grid point 217 (72/150) ======================= q-point: ( 0.12 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 2.703 8.689 8.527) 12.470 0.843 ( 3.486 9.511 9.000) 13.550 1.344 ( 3.654 4.652 -3.731) 6.994 1.416 ( 5.719 8.262 -0.127) 10.049 1.530 ( 5.062 9.984 5.730) 12.576 1.801 ( -0.235 0.921 2.817) 2.973 2.239 ( -2.293 -1.393 2.937) 3.978 2.424 ( -4.968 0.304 3.073) 5.849 2.571 ( -0.814 0.532 -0.333) 1.028 2.652 ( 1.161 -0.354 0.253) 1.239 2.936 ( -3.660 -0.580 -0.230) 3.712 3.031 ( -2.759 -3.794 -3.715) 5.984 3.138 ( 2.711 -2.152 -0.245) 3.470 3.262 ( 1.973 -1.785 -0.531) 2.713 3.411 ( 3.454 -2.616 1.223) 4.502 3.592 ( -1.768 -3.608 2.286) 4.623 3.775 ( 2.783 -1.770 -4.048) 5.222 3.911 ( 1.246 -5.164 -4.552) 6.995 13.729 ( -1.163 0.744 0.830) 1.611 13.775 ( -0.528 0.393 -0.365) 0.753 13.801 ( 1.695 -0.232 0.697) 1.847 13.903 ( 0.932 0.190 -1.760) 2.000 17.480 ( -0.278 -0.206 0.599) 0.692 17.534 ( -1.462 -1.336 0.118) 1.984 26.855 ( -1.691 1.527 0.501) 2.333 26.903 ( -2.573 0.797 0.227) 2.703 27.054 ( 0.656 4.379 0.774) 4.496 27.398 ( -1.673 2.242 2.713) 3.897 27.691 ( 8.061 -2.879 -2.169) 8.830 28.215 ( 5.655 0.939 -10.972) 12.380 ======================= Grid point 218 (73/150) ======================= q-point: ( 0.25 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 6.077 8.385 6.867) 12.425 0.982 ( 9.467 4.524 8.299) 13.377 1.423 ( 3.591 2.114 -4.351) 6.025 1.494 ( 1.541 3.438 -2.571) 4.562 1.650 ( 5.413 5.995 5.833) 9.963 1.819 ( 2.490 2.092 4.042) 5.188 2.201 ( -0.959 -1.113 2.207) 2.651 2.349 ( -2.271 2.241 1.473) 3.514 2.531 ( -2.829 3.276 -1.561) 4.601 2.631 ( -3.868 2.711 -3.106) 5.652 2.878 ( -1.730 -0.913 2.642) 3.288 2.978 ( -2.387 -6.265 -0.460) 6.720 3.200 ( 3.204 -3.617 0.627) 4.873 3.301 ( 1.752 -2.178 -0.737) 2.890 3.482 ( 3.480 -2.501 2.070) 4.759 3.579 ( 0.295 -3.525 3.090) 4.697 3.797 ( -0.007 -3.830 -2.885) 4.795 3.936 ( 0.636 -4.926 -4.056) 6.412 13.721 ( 0.269 0.743 0.523) 0.948 13.765 ( -0.436 0.584 -0.405) 0.834 13.830 ( 1.245 -0.267 0.598) 1.407 13.916 ( 0.184 0.261 -1.366) 1.403 17.473 ( -0.360 -0.292 0.615) 0.770 17.505 ( -1.329 -0.798 0.351) 1.589 26.827 ( -0.650 0.817 -0.535) 1.173 26.878 ( -0.655 0.671 -1.222) 1.540 27.043 ( -1.295 6.783 -0.733) 6.945 27.327 ( -4.666 6.604 -3.443) 8.789 27.889 ( 10.472 -8.108 1.075) 13.288 28.326 ( 4.840 -5.799 -6.472) 9.946 ======================= Grid point 219 (74/150) ======================= q-point: ( 0.38 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 9.916 5.692 4.318) 12.222 1.179 ( 9.968 2.279 5.792) 11.752 1.428 ( -4.055 1.470 -0.490) 4.341 1.481 ( -2.618 3.093 -0.671) 4.108 1.735 ( 4.099 -1.346 1.588) 4.598 1.867 ( 1.276 -0.510 1.963) 2.396 2.216 ( 2.204 0.105 -0.494) 2.261 2.345 ( 1.834 4.176 0.162) 4.564 2.472 ( -3.056 5.383 0.116) 6.191 2.522 ( -6.119 4.183 -4.287) 8.563 2.867 ( 0.307 -1.883 4.324) 4.726 2.936 ( -1.981 -5.064 1.698) 5.697 3.256 ( 2.382 -4.273 0.576) 4.926 3.324 ( 0.452 -2.985 -0.504) 3.061 3.538 ( 2.150 -2.529 2.607) 4.221 3.592 ( 0.627 -3.052 3.174) 4.447 3.796 ( 0.264 -4.455 -2.578) 5.154 3.928 ( -1.222 -4.977 -2.457) 5.683 13.733 ( 0.811 0.667 0.138) 1.059 13.758 ( -0.306 0.670 -0.265) 0.783 13.852 ( 1.069 0.054 0.264) 1.103 13.910 ( -0.711 0.341 -0.802) 1.125 17.468 ( -0.149 -0.438 0.534) 0.706 17.485 ( -0.725 -0.508 0.344) 0.950 26.828 ( 0.547 0.563 -1.578) 1.762 26.869 ( -0.324 -0.401 -2.007) 2.072 27.018 ( -1.004 7.248 -1.636) 7.498 27.242 ( -3.524 9.028 -4.662) 10.754 28.064 ( 6.822 -10.972 0.869) 12.949 28.388 ( 1.525 -8.277 -2.826) 8.878 ======================= Grid point 220 (75/150) ======================= q-point: (-0.50 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -0.000 3.811 1.502) 4.096 1.322 ( -0.000 3.608 2.294) 4.275 1.343 ( 0.000 0.467 4.757) 4.780 1.399 ( 0.000 2.480 1.720) 3.018 1.794 ( 0.000 -2.301 -1.098) 2.550 1.867 ( 0.000 -3.733 0.705) 3.799 2.250 ( -0.000 -0.017 -2.652) 2.652 2.388 ( -0.000 2.980 -2.327) 3.781 2.434 ( 0.000 5.231 -1.619) 5.476 2.435 ( -0.000 8.072 1.548) 8.219 2.877 ( 0.000 -3.359 5.003) 6.027 2.909 ( -0.000 -2.861 2.070) 3.531 3.283 ( 0.000 -4.413 0.282) 4.422 3.324 ( 0.000 -3.464 -0.145) 3.467 3.563 ( -0.000 -2.061 2.458) 3.208 3.595 ( 0.000 -3.303 3.333) 4.693 3.803 ( 0.000 -4.422 -2.778) 5.223 3.910 ( 0.000 -5.115 -1.488) 5.327 13.744 ( -0.000 0.657 -0.115) 0.667 13.753 ( 0.000 0.675 -0.076) 0.679 13.867 ( 0.000 0.352 -0.164) 0.388 13.898 ( -0.000 0.252 -0.310) 0.400 17.467 ( 0.000 -0.552 0.413) 0.689 17.477 ( -0.000 -0.371 0.385) 0.535 26.836 ( 0.000 0.422 -1.599) 1.653 26.865 ( 0.000 -0.895 -2.488) 2.644 27.008 ( 0.000 7.165 -2.317) 7.530 27.205 ( 0.000 9.878 -4.463) 10.839 28.135 ( 0.000 -12.395 0.273) 12.398 28.399 ( 0.000 -8.219 -1.193) 8.305 ======================= Grid point 225 (76/150) ======================= q-point: ( 0.00 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.000 10.637 6.033) 12.229 1.057 ( 0.000 11.282 5.052) 12.362 1.421 ( 0.000 5.495 -2.879) 6.203 1.544 ( 0.000 7.540 -3.327) 8.242 1.701 ( 0.000 10.794 4.419) 11.663 1.824 ( 0.000 1.979 1.898) 2.742 2.239 ( 0.000 -1.679 4.524) 4.826 2.462 ( 0.000 -2.351 2.510) 3.439 2.569 ( 0.000 1.849 4.379) 4.753 2.582 ( 0.000 -2.701 1.280) 2.989 2.946 ( 0.000 -2.770 -5.529) 6.184 3.007 ( 0.000 -2.255 1.858) 2.922 3.137 ( 0.000 1.835 -3.388) 3.852 3.191 ( 0.000 -2.829 -0.766) 2.930 3.321 ( 0.000 -1.997 1.796) 2.686 3.557 ( 0.000 -2.545 -0.945) 2.715 3.743 ( 0.000 1.035 -5.420) 5.518 3.768 ( 0.000 -7.300 -4.169) 8.407 13.769 ( 0.000 0.276 0.170) 0.324 13.769 ( 0.000 0.366 1.335) 1.384 13.789 ( 0.000 0.358 -0.240) 0.431 13.886 ( 0.000 -0.541 -1.365) 1.468 17.473 ( 0.000 -0.709 0.369) 0.799 17.519 ( 0.000 -1.413 -0.295) 1.443 26.885 ( 0.000 -0.583 0.993) 1.152 26.986 ( 0.000 -0.175 -0.964) 0.980 26.992 ( 0.000 -1.065 6.511) 6.597 27.498 ( 0.000 7.702 5.712) 9.589 27.624 ( 0.000 0.145 -6.577) 6.578 28.227 ( 0.000 2.214 -12.042) 12.244 ======================= Grid point 226 (77/150) ======================= q-point: ( 0.12 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 1.896 10.325 5.963) 12.073 1.054 ( 0.591 10.406 5.315) 11.699 1.435 ( 1.291 4.460 -3.529) 5.832 1.557 ( 1.008 5.843 -3.242) 6.758 1.729 ( 1.621 7.239 3.350) 8.140 1.835 ( 1.481 3.310 2.578) 4.449 2.211 ( -2.075 -1.257 4.266) 4.907 2.441 ( -2.377 1.091 2.244) 3.446 2.546 ( 0.676 -2.228 2.069) 3.115 2.647 ( 3.251 0.064 2.712) 4.234 2.908 ( -2.748 -2.217 -3.445) 4.933 2.999 ( -2.907 -0.310 -0.794) 3.029 3.103 ( -0.606 -1.018 -0.746) 1.400 3.216 ( 1.580 -2.743 -1.670) 3.579 3.368 ( 3.865 -1.443 2.046) 4.605 3.528 ( -1.879 -2.519 0.190) 3.148 3.729 ( -0.896 -4.041 -3.519) 5.433 3.808 ( 2.551 -3.677 -5.613) 7.178 13.746 ( -0.831 0.880 0.753) 1.425 13.784 ( -0.281 0.426 -0.284) 0.584 13.799 ( 1.415 -0.036 0.758) 1.605 13.898 ( 0.963 -0.547 -1.300) 1.708 17.470 ( -0.274 -0.682 0.383) 0.829 17.509 ( -0.930 -1.166 -0.170) 1.502 26.848 ( -2.514 -1.286 0.741) 2.920 26.930 ( -1.869 1.220 0.217) 2.242 27.096 ( 4.962 -0.200 2.564) 5.589 27.490 ( -0.468 6.724 3.517) 7.603 27.659 ( 3.369 -0.534 -4.318) 5.503 28.221 ( -0.470 -0.169 -10.095) 10.107 ======================= Grid point 227 (78/150) ======================= q-point: ( 0.25 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 3.883 8.305 5.029) 10.456 1.117 ( 5.699 8.123 5.169) 11.188 1.467 ( 1.612 2.174 -4.013) 4.840 1.566 ( -0.343 3.397 -2.676) 4.338 1.728 ( -1.734 1.678 2.709) 3.628 1.867 ( 0.638 1.818 1.669) 2.549 2.190 ( 0.407 0.113 2.785) 2.817 2.406 ( -0.489 2.888 1.047) 3.111 2.563 ( 0.441 0.935 1.236) 1.611 2.687 ( 0.327 1.722 1.078) 2.058 2.860 ( -1.963 -1.649 -1.581) 3.012 2.908 ( -4.504 0.842 0.869) 4.664 3.127 ( 2.059 -3.536 0.527) 4.125 3.242 ( 0.945 -3.518 -1.238) 3.848 3.441 ( 3.087 -1.538 2.521) 4.273 3.514 ( 0.645 -2.723 1.411) 3.134 3.711 ( -0.827 -5.020 -2.818) 5.816 3.839 ( 0.361 -4.155 -4.940) 6.465 13.740 ( 0.211 1.079 0.570) 1.239 13.778 ( -0.266 0.639 -0.308) 0.758 13.828 ( 1.486 0.028 0.749) 1.664 13.913 ( 0.418 -0.378 -1.047) 1.189 17.464 ( -0.383 -0.613 0.403) 0.828 17.489 ( -0.971 -0.796 -0.004) 1.255 26.816 ( -0.740 -1.309 -1.125) 1.878 26.895 ( -1.783 0.668 -0.934) 2.121 27.157 ( 1.384 4.114 0.403) 4.359 27.475 ( -1.361 7.823 -0.760) 7.977 27.749 ( 5.466 -5.345 -0.805) 7.688 28.214 ( -0.105 -5.138 -5.878) 7.808 ======================= Grid point 228 (79/150) ======================= q-point: ( 0.38 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 7.546 5.547 3.111) 9.869 1.251 ( 7.429 4.980 4.067) 9.825 1.459 ( -3.112 1.489 -1.980) 3.978 1.540 ( -3.499 2.547 -0.890) 4.419 1.693 ( 0.391 -2.602 1.119) 2.859 1.844 ( -2.781 -2.107 -0.488) 3.523 2.224 ( 2.628 0.829 -0.178) 2.761 2.415 ( 0.536 2.032 -1.826) 2.783 2.560 ( -0.304 4.718 1.319) 4.908 2.654 ( -2.839 7.194 -0.354) 7.742 2.835 ( -0.553 -1.816 2.891) 3.459 2.861 ( -0.685 -1.227 2.643) 2.993 3.167 ( 1.900 -4.341 0.657) 4.784 3.249 ( -0.282 -4.245 -0.282) 4.264 3.487 ( 1.976 -2.721 2.486) 4.183 3.536 ( 0.642 -2.219 1.824) 2.944 3.707 ( 0.757 -4.487 -2.738) 5.310 3.823 ( -1.736 -4.864 -3.549) 6.266 13.750 ( 0.712 0.985 0.237) 1.239 13.773 ( -0.258 0.763 -0.201) 0.830 13.857 ( 1.433 0.343 0.492) 1.553 13.912 ( -0.553 -0.058 -0.545) 0.779 17.457 ( -0.211 -0.554 0.332) 0.680 17.474 ( -0.562 -0.615 0.116) 0.841 26.816 ( 0.590 -1.362 -2.288) 2.727 26.862 ( -1.583 -0.376 -1.822) 2.443 27.168 ( 0.091 7.192 -0.834) 7.241 27.438 ( -2.059 9.922 -3.273) 10.649 27.850 ( 4.175 -9.873 0.536) 10.733 28.215 ( 0.063 -8.606 -2.462) 8.951 ======================= Grid point 229 (80/150) ======================= q-point: (-0.50 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -0.000 4.560 0.709) 4.615 1.373 ( -0.000 2.638 3.289) 4.217 1.380 ( 0.000 2.001 0.757) 2.139 1.446 ( 0.000 2.128 1.599) 2.662 1.740 ( 0.000 -3.390 -1.954) 3.913 1.785 ( -0.000 -4.145 -0.706) 4.204 2.261 ( -0.000 1.167 -2.061) 2.369 2.411 ( 0.000 0.215 -3.820) 3.826 2.567 ( -0.000 6.613 0.748) 6.655 2.615 ( 0.000 9.206 1.871) 9.394 2.831 ( 0.000 -0.928 5.185) 5.268 2.857 ( 0.000 -2.198 2.104) 3.043 3.190 ( 0.000 -4.527 0.451) 4.550 3.241 ( 0.000 -4.613 0.399) 4.630 3.522 ( -0.000 -3.677 2.216) 4.293 3.525 ( 0.000 -1.907 1.922) 2.708 3.727 ( 0.000 -3.120 -3.096) 4.396 3.795 ( 0.000 -5.776 -2.494) 6.291 13.761 ( -0.000 0.935 -0.036) 0.936 13.768 ( 0.000 0.770 -0.029) 0.771 13.877 ( 0.000 0.581 0.060) 0.584 13.900 ( -0.000 0.028 -0.006) 0.029 17.456 ( 0.000 -0.545 0.232) 0.593 17.468 ( 0.000 -0.562 0.211) 0.601 26.832 ( -0.000 -0.686 -2.091) 2.200 26.836 ( 0.000 -1.590 -2.707) 3.140 27.168 ( 0.000 8.183 -1.333) 8.291 27.414 ( 0.000 10.513 -3.647) 11.127 27.893 ( 0.000 -11.398 0.581) 11.413 28.215 ( 0.000 -9.541 -1.240) 9.622 ======================= Grid point 234 (81/150) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 0.000 9.365 3.108) 9.867 1.258 ( 0.000 8.536 3.464) 9.212 1.515 ( 0.000 3.624 -2.010) 4.144 1.645 ( 0.000 2.415 -3.507) 4.258 1.808 ( 0.000 2.209 1.074) 2.456 1.929 ( 0.000 5.388 -0.228) 5.393 2.219 ( 0.000 0.559 6.253) 6.278 2.419 ( 0.000 -1.814 2.616) 3.183 2.533 ( 0.000 -2.097 1.643) 2.664 2.626 ( 0.000 3.527 3.649) 5.075 2.877 ( 0.000 -4.057 -4.335) 5.937 2.967 ( 0.000 -1.639 1.496) 2.219 3.131 ( 0.000 -3.021 -1.298) 3.288 3.178 ( 0.000 2.059 -1.421) 2.502 3.292 ( 0.000 -1.004 2.410) 2.611 3.525 ( 0.000 -0.811 -2.245) 2.387 3.629 ( 0.000 -6.123 -3.270) 6.941 3.760 ( 0.000 0.679 -5.768) 5.807 13.773 ( 0.000 0.176 0.206) 0.271 13.775 ( 0.000 0.221 1.160) 1.181 13.796 ( 0.000 0.286 -0.249) 0.379 13.874 ( 0.000 -0.582 -1.021) 1.175 17.458 ( 0.000 -0.739 0.187) 0.762 17.496 ( 0.000 -0.921 -0.536) 1.066 26.862 ( 0.000 -1.439 1.678) 2.210 26.972 ( 0.000 -0.811 6.706) 6.755 26.977 ( 0.000 -0.510 -0.880) 1.017 27.626 ( 0.000 0.137 -6.832) 6.833 27.658 ( 0.000 7.471 3.218) 8.134 28.250 ( 0.000 0.391 -9.920) 9.928 ======================= Grid point 235 (82/150) ======================= q-point: ( 0.12 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 1.474 9.095 2.997) 9.689 1.242 ( -0.966 8.255 3.289) 8.939 1.512 ( -0.309 3.042 -2.581) 4.001 1.640 ( -0.619 2.167 -3.300) 3.996 1.794 ( -1.586 1.433 1.163) 2.434 1.920 ( -1.240 3.031 -0.265) 3.286 2.198 ( -1.188 0.066 5.208) 5.342 2.457 ( 0.980 0.606 1.928) 2.246 2.507 ( 1.156 -1.389 2.488) 3.075 2.667 ( 2.418 1.806 4.065) 5.063 2.861 ( -1.070 -2.552 -4.098) 4.945 2.982 ( 0.663 -1.163 1.060) 1.708 3.096 ( -3.018 -0.411 0.577) 3.100 3.166 ( 0.069 -1.752 -2.810) 3.312 3.353 ( 4.467 -0.175 2.351) 5.051 3.496 ( -2.234 -0.710 -1.562) 2.817 3.619 ( -0.810 -5.625 -2.847) 6.356 3.775 ( 0.912 -0.625 -5.735) 5.840 13.761 ( -0.404 0.582 0.604) 0.931 13.792 ( 0.055 0.358 -0.134) 0.386 13.799 ( 1.165 0.024 0.655) 1.336 13.886 ( 0.994 -0.599 -0.972) 1.514 17.456 ( -0.189 -0.689 0.194) 0.740 17.489 ( -0.628 -0.802 -0.448) 1.113 26.820 ( -2.502 -1.380 1.142) 3.077 26.945 ( -1.801 0.361 -0.448) 1.890 27.072 ( 6.630 -1.600 4.828) 8.357 27.612 ( -0.711 3.185 -3.001) 4.433 27.679 ( 1.368 3.792 -0.401) 4.051 28.212 ( -3.638 -0.612 -8.808) 9.550 ======================= Grid point 236 (83/150) ======================= q-point: ( 0.25 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.885 7.459 3.142) 8.142 1.272 ( 3.629 7.175 2.028) 8.292 1.504 ( -0.558 1.401 -3.232) 3.567 1.618 ( -1.611 1.534 -2.535) 3.373 1.738 ( -4.360 -0.138 1.205) 4.525 1.870 ( -3.765 -1.197 -0.836) 4.038 2.197 ( 1.291 0.338 3.245) 3.509 2.446 ( -0.374 1.151 -0.135) 1.218 2.585 ( 4.323 1.126 3.364) 5.593 2.702 ( 1.576 0.469 4.240) 4.547 2.845 ( -0.665 -0.258 -3.124) 3.205 2.953 ( -3.649 2.524 1.372) 4.644 3.068 ( 0.581 -2.109 0.656) 2.284 3.174 ( 0.322 -3.090 -1.720) 3.551 3.417 ( 1.203 -0.899 2.278) 2.729 3.481 ( 1.477 -0.460 -0.219) 1.562 3.605 ( -0.295 -5.033 -2.621) 5.682 3.779 ( -0.638 -2.012 -5.009) 5.435 13.759 ( 0.259 0.810 0.451) 0.963 13.790 ( -0.094 0.533 -0.259) 0.600 13.830 ( 1.738 0.119 0.823) 1.926 13.904 ( 0.705 -0.470 -0.741) 1.125 17.451 ( -0.247 -0.555 0.194) 0.638 17.474 ( -0.765 -0.619 -0.264) 1.019 26.787 ( -0.796 -1.372 -0.573) 1.687 26.901 ( -2.533 0.021 -1.426) 2.907 27.199 ( 5.787 0.383 2.883) 6.476 27.609 ( 0.339 3.949 -1.609) 4.278 27.696 ( 0.229 1.033 -1.521) 1.853 28.127 ( -4.447 -3.542 -5.831) 8.144 ======================= Grid point 237 (84/150) ======================= q-point: ( 0.38 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 4.493 4.470 2.163) 6.696 1.357 ( 4.800 5.125 1.042) 7.099 1.478 ( -2.738 0.175 -2.482) 3.700 1.576 ( -3.896 0.861 -0.710) 4.053 1.650 ( -2.185 -1.220 0.029) 2.503 1.783 ( -4.818 -3.691 -1.748) 6.316 2.246 ( 3.377 1.215 0.623) 3.642 2.434 ( -1.389 0.268 -2.069) 2.507 2.648 ( 2.285 3.653 2.438) 4.951 2.745 ( 2.494 0.883 4.426) 5.157 2.826 ( -1.223 1.207 -1.586) 2.339 2.879 ( -3.108 2.533 3.331) 5.213 3.095 ( 1.685 -2.672 0.829) 3.265 3.169 ( -0.845 -3.404 -0.225) 3.515 3.434 ( 1.263 -2.207 1.079) 2.762 3.501 ( -0.497 -1.603 0.448) 1.737 3.627 ( 2.656 -3.061 -2.315) 4.668 3.750 ( -2.289 -2.515 -3.735) 5.051 13.769 ( 0.616 0.802 0.175) 1.026 13.787 ( -0.182 0.648 -0.211) 0.706 13.864 ( 1.666 0.319 0.677) 1.827 13.909 ( -0.227 -0.159 -0.261) 0.381 17.447 ( -0.122 -0.406 0.137) 0.446 17.462 ( -0.505 -0.553 -0.072) 0.752 26.787 ( 0.669 -1.357 -1.750) 2.314 26.852 ( -2.394 -0.561 -1.970) 3.150 27.286 ( 3.106 4.412 0.124) 5.397 27.614 ( -0.291 6.268 -3.650) 7.259 27.694 ( -0.088 -4.321 0.643) 4.370 28.058 ( -2.312 -6.859 -2.630) 7.701 ======================= Grid point 238 (85/150) ======================= q-point: (-0.50 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -0.000 2.798 0.684) 2.881 1.396 ( 0.000 -0.161 -0.115) 0.198 1.440 ( 0.000 3.659 0.147) 3.662 1.487 ( 0.000 1.944 0.879) 2.133 1.665 ( 0.000 -3.549 -1.795) 3.977 1.710 ( -0.000 -3.289 -2.091) 3.897 2.295 ( 0.000 2.147 -1.211) 2.465 2.406 ( 0.000 -0.683 -2.352) 2.449 2.677 ( -0.000 4.408 1.261) 4.585 2.763 ( 0.000 4.136 2.364) 4.764 2.832 ( -0.000 0.383 4.390) 4.407 2.833 ( 0.000 0.498 1.999) 2.060 3.119 ( -0.000 -2.313 0.539) 2.375 3.152 ( 0.000 -3.894 0.771) 3.970 3.460 ( 0.000 -2.344 0.190) 2.352 3.480 ( -0.000 -2.552 0.591) 2.620 3.680 ( 0.000 -1.577 -2.466) 2.927 3.703 ( -0.000 -3.120 -2.674) 4.109 13.779 ( -0.000 0.812 -0.075) 0.816 13.782 ( 0.000 0.635 -0.079) 0.640 13.887 ( 0.000 0.466 0.295) 0.551 13.900 ( -0.000 -0.050 0.280) 0.284 17.446 ( 0.000 -0.332 0.060) 0.338 17.456 ( 0.000 -0.561 0.049) 0.563 26.808 ( -0.000 -1.164 -2.270) 2.551 26.814 ( 0.000 -1.020 -2.013) 2.257 27.318 ( 0.000 6.637 -1.169) 6.739 27.605 ( 0.000 7.685 -5.215) 9.287 27.695 ( 0.000 -7.573 2.425) 7.952 28.037 ( 0.000 -8.089 -1.414) 8.212 ======================= Grid point 243 (86/150) ======================= q-point: ( 0.00 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 0.000 4.369 1.517) 4.625 1.382 ( 0.000 3.484 2.391) 4.225 1.560 ( 0.000 0.967 -1.284) 1.608 1.654 ( 0.000 -0.589 -3.254) 3.307 1.847 ( 0.000 1.288 0.589) 1.416 1.972 ( 0.000 0.090 -0.195) 0.215 2.260 ( 0.000 2.163 3.838) 4.405 2.394 ( 0.000 -0.693 2.694) 2.782 2.504 ( 0.000 -0.752 2.041) 2.175 2.696 ( 0.000 3.196 3.567) 4.789 2.794 ( 0.000 -3.777 -4.304) 5.726 2.946 ( 0.000 -0.462 1.107) 1.199 3.083 ( 0.000 -1.455 -1.513) 2.100 3.210 ( 0.000 0.890 -0.590) 1.068 3.279 ( 0.000 -0.293 2.665) 2.681 3.513 ( 0.000 -0.653 -2.617) 2.697 3.546 ( 0.000 -1.800 -1.523) 2.358 3.770 ( 0.000 0.241 -5.962) 5.967 13.776 ( 0.000 0.059 0.235) 0.242 13.778 ( 0.000 0.066 1.033) 1.035 13.800 ( 0.000 0.109 -0.258) 0.280 13.866 ( 0.000 -0.235 -0.874) 0.905 17.447 ( 0.000 -0.298 0.057) 0.304 17.483 ( 0.000 -0.329 -0.684) 0.759 26.839 ( 0.000 -0.655 1.850) 1.963 26.961 ( 0.000 -0.302 6.824) 6.831 26.970 ( 0.000 -0.212 -1.008) 1.030 27.628 ( 0.000 0.057 -6.988) 6.988 27.768 ( 0.000 3.057 1.868) 3.582 28.251 ( 0.000 -0.137 -8.524) 8.525 ======================= Grid point 244 (87/150) ======================= q-point: ( 0.12 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -0.469 3.186 1.805) 3.691 1.379 ( 0.126 4.636 1.597) 4.905 1.549 ( -1.145 0.613 -1.766) 2.192 1.649 ( -0.621 -0.508 -3.050) 3.154 1.818 ( -2.944 0.787 0.427) 3.077 1.944 ( -3.300 0.097 -1.198) 3.512 2.205 ( -2.661 0.283 4.655) 5.370 2.472 ( 2.001 0.894 1.807) 2.841 2.489 ( 2.728 -0.681 2.279) 3.619 2.704 ( 0.427 1.535 4.543) 4.815 2.810 ( 1.434 -2.001 -4.540) 5.165 2.966 ( 1.827 -0.340 1.256) 2.243 3.075 ( -0.960 -1.014 0.282) 1.425 3.154 ( -2.929 0.039 -1.617) 3.346 3.355 ( 4.833 0.154 2.459) 5.425 3.492 ( -1.677 -0.023 -2.545) 3.048 3.537 ( -0.862 -2.207 -1.585) 2.851 3.768 ( -0.277 -0.130 -5.699) 5.708 13.768 ( -0.150 0.176 0.498) 0.549 13.797 ( 0.663 0.194 0.249) 0.734 13.799 ( 0.670 -0.021 0.283) 0.727 13.877 ( 1.001 -0.244 -0.819) 1.316 17.446 ( -0.110 -0.275 0.060) 0.302 17.478 ( -0.501 -0.295 -0.599) 0.835 26.799 ( -2.434 -0.583 1.405) 2.870 26.949 ( -1.901 0.050 -1.154) 2.224 27.047 ( 6.816 -0.683 5.866) 9.019 27.631 ( 0.151 0.121 -6.392) 6.395 27.765 ( -0.263 2.813 1.575) 3.235 28.200 ( -4.922 -0.419 -7.821) 9.250 ======================= Grid point 245 (88/150) ======================= q-point: ( 0.25 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 354 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -0.238 2.455 1.796) 3.051 1.398 ( 1.697 4.489 0.252) 4.806 1.517 ( -2.022 -0.042 -2.391) 3.131 1.625 ( -1.870 -0.420 -2.477) 3.132 1.739 ( -4.773 0.280 0.094) 4.782 1.839 ( -6.768 -1.281 -1.766) 7.111 2.200 ( 1.987 -0.006 3.858) 4.339 2.459 ( -0.660 0.289 -0.032) 0.722 2.602 ( 5.740 0.449 3.103) 6.541 2.717 ( 1.101 0.837 4.313) 4.530 2.828 ( 0.043 -1.134 -2.584) 2.823 2.999 ( 0.128 1.965 1.708) 2.607 3.038 ( -1.499 -1.205 1.589) 2.495 3.128 ( -0.129 -1.325 -2.384) 2.731 3.407 ( -0.074 -0.147 2.043) 2.050 3.489 ( 1.005 1.034 -1.247) 1.906 3.526 ( 1.148 -2.736 -2.344) 3.781 3.754 ( -1.279 -0.611 -4.807) 5.011 13.770 ( 0.339 0.269 0.337) 0.549 13.797 ( 0.012 0.223 -0.248) 0.333 13.832 ( 1.889 0.064 0.861) 2.077 13.897 ( 0.887 -0.197 -0.566) 1.070 17.443 ( -0.117 -0.212 0.059) 0.250 17.465 ( -0.683 -0.242 -0.399) 0.827 26.767 ( -0.815 -0.578 -0.109) 1.005 26.900 ( -2.874 -0.071 -1.680) 3.330 27.194 ( 7.799 -0.351 4.146) 8.840 27.628 ( -0.647 -0.093 -5.080) 5.122 27.761 ( -0.079 2.711 0.814) 2.832 28.076 ( -7.214 -1.472 -5.853) 9.406 ======================= Grid point 246 (89/150) ======================= q-point: ( 0.38 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 1.920 1.641 0.966) 2.704 1.442 ( 2.554 2.894 -0.732) 3.928 1.469 ( -2.829 -0.668 -2.000) 3.528 1.577 ( -3.074 -0.353 -1.529) 3.452 1.652 ( -3.358 1.041 -0.517) 3.553 1.713 ( -5.369 -2.823 -1.733) 6.309 2.266 ( 4.398 0.624 1.165) 4.592 2.434 ( -2.270 -0.093 -1.473) 2.707 2.701 ( 4.202 1.397 2.584) 5.127 2.752 ( 2.540 0.946 4.189) 4.989 2.817 ( -0.792 -1.656 0.151) 1.842 2.934 ( -4.648 1.664 2.521) 5.543 3.063 ( 2.073 -0.548 1.166) 2.441 3.122 ( -0.716 -1.204 -0.584) 1.518 3.407 ( 0.713 -0.568 0.027) 0.912 3.472 ( -1.721 -0.978 -1.135) 2.282 3.594 ( 4.009 -0.561 -1.643) 4.369 3.718 ( -2.299 -0.735 -3.431) 4.195 13.780 ( 0.597 0.291 0.084) 0.670 13.797 ( -0.131 0.265 -0.246) 0.384 13.868 ( 1.753 0.125 0.790) 1.927 13.907 ( 0.015 -0.073 -0.078) 0.108 17.442 ( 0.003 -0.131 0.028) 0.134 17.453 ( -0.526 -0.237 -0.188) 0.607 26.767 ( 0.772 -0.555 -1.292) 1.604 26.843 ( -2.813 -0.264 -1.961) 3.439 27.341 ( 6.941 1.190 1.287) 7.159 27.596 ( -2.814 -1.776 -3.621) 4.918 27.763 ( 0.246 4.445 -0.213) 4.457 27.947 ( -5.185 -3.954 -3.111) 7.225 ======================= Grid point 247 (90/150) ======================= q-point: (-0.50 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 0.000 0.160 -0.588) 0.610 1.400 ( -0.000 -0.049 -0.184) 0.191 1.500 ( 0.000 1.987 -1.746) 2.645 1.514 ( -0.000 0.500 -0.479) 0.692 1.625 ( 0.000 -0.061 -0.946) 0.948 1.653 ( -0.000 -2.385 -1.966) 3.091 2.341 ( 0.000 2.325 -0.962) 2.516 2.382 ( 0.000 -1.686 -1.339) 2.153 2.750 ( -0.000 2.869 1.438) 3.209 2.781 ( 0.000 -0.525 2.004) 2.072 2.835 ( -0.000 0.289 4.140) 4.150 2.851 ( 0.000 -0.469 3.238) 3.272 3.096 ( -0.000 -0.260 0.631) 0.682 3.102 ( 0.000 -1.058 0.682) 1.259 3.432 ( 0.000 -0.559 -1.113) 1.245 3.438 ( -0.000 -1.285 -0.922) 1.582 3.662 ( 0.000 -0.307 -2.092) 2.114 3.667 ( -0.000 -0.806 -2.215) 2.357 13.791 ( -0.000 0.334 -0.144) 0.364 13.791 ( 0.000 0.233 -0.146) 0.275 13.895 ( 0.000 0.263 0.454) 0.525 13.898 ( -0.000 -0.119 0.453) 0.469 17.443 ( -0.000 0.008 -0.044) 0.045 17.447 ( 0.000 -0.349 -0.047) 0.352 26.793 ( -0.000 -0.291 -1.908) 1.930 26.796 ( 0.000 -0.608 -1.838) 1.936 27.434 ( -0.000 5.267 -1.320) 5.430 27.542 ( 0.000 -5.927 -1.811) 6.198 27.767 ( 0.000 6.661 -1.026) 6.740 27.894 ( 0.000 -6.430 -1.459) 6.594 ======================= Grid point 297 (91/150) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 0.000 10.898) 10.898 0.818 ( 0.000 0.000 11.763) 11.763 1.073 ( 0.000 0.000 -6.965) 6.965 1.142 ( 0.000 0.000 -3.011) 3.011 1.447 ( 0.000 0.000 14.774) 14.774 1.812 ( 0.000 0.000 -2.043) 2.043 2.342 ( 0.000 0.000 0.834) 0.834 2.413 ( 0.000 0.000 -2.551) 2.551 2.607 ( 0.000 0.000 2.764) 2.764 2.688 ( 0.000 0.000 -0.787) 0.787 3.014 ( 0.000 0.000 -1.294) 1.294 3.080 ( 0.000 0.000 -4.045) 4.045 3.154 ( 0.000 0.000 4.221) 4.221 3.269 ( 0.000 0.000 -0.941) 0.941 3.462 ( 0.000 0.000 1.112) 1.112 3.584 ( 0.000 0.000 -5.129) 5.129 3.893 ( 0.000 0.000 1.753) 1.753 3.931 ( 0.000 0.000 -0.306) 0.306 13.759 ( 0.000 0.000 0.232) 0.232 13.770 ( 0.000 0.000 -0.312) 0.312 13.786 ( 0.000 0.000 0.761) 0.761 13.824 ( 0.000 0.000 -1.153) 1.153 17.506 ( 0.000 0.000 1.744) 1.744 17.574 ( 0.000 0.000 -1.693) 1.693 26.783 ( 0.000 0.000 1.522) 1.522 26.854 ( 0.000 0.000 -2.040) 2.040 27.169 ( 0.000 0.000 7.914) 7.914 27.485 ( 0.000 0.000 -7.880) 7.880 27.615 ( 0.000 0.000 3.132) 3.132 27.740 ( 0.000 0.000 -3.063) 3.063 ======================= Grid point 298 (92/150) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 4.257 0.000 11.109) 11.897 0.878 ( 5.791 0.000 10.145) 11.681 1.155 ( 7.416 0.000 -7.163) 10.310 1.205 ( 5.444 0.000 -4.826) 7.275 1.528 ( 8.267 0.000 14.517) 16.706 1.826 ( 1.318 0.000 -0.320) 1.356 2.309 ( -2.973 0.000 1.009) 3.139 2.389 ( -2.182 0.000 -2.622) 3.412 2.511 ( -7.637 0.000 3.284) 8.313 2.636 ( -5.079 0.000 -2.764) 5.782 2.979 ( -1.612 0.000 1.392) 2.129 3.096 ( 0.755 0.000 -4.368) 4.433 3.230 ( 5.280 0.000 2.853) 6.001 3.304 ( 2.688 0.000 -0.382) 2.715 3.493 ( 3.063 0.000 1.541) 3.429 3.629 ( 3.383 0.000 -4.528) 5.652 3.920 ( 2.586 0.000 0.000) 2.586 3.930 ( -0.034 0.000 -0.029) 0.045 13.729 ( -1.363 0.000 0.647) 1.509 13.755 ( -1.052 0.000 -0.644) 1.233 13.826 ( 2.249 0.000 -0.055) 2.250 13.840 ( 1.169 0.000 -0.702) 1.364 17.502 ( -0.315 0.000 1.567) 1.598 17.559 ( -1.414 0.000 -1.108) 1.796 26.781 ( -0.151 0.000 1.403) 1.411 26.844 ( -0.995 0.000 -1.652) 1.929 27.014 ( -9.669 0.000 5.982) 11.370 27.271 ( -11.906 0.000 -6.272) 13.457 27.867 ( 15.478 0.000 1.957) 15.601 28.000 ( 19.076 0.000 -5.267) 19.790 ======================= Grid point 299 (93/150) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 7.713 0.000 10.774) 13.250 1.024 ( 8.466 0.000 6.655) 10.769 1.311 ( 7.230 0.000 -6.688) 9.849 1.316 ( 5.294 0.000 -4.338) 6.845 1.737 ( 11.450 0.000 10.431) 15.489 1.858 ( 1.844 0.000 2.950) 3.479 2.247 ( -2.675 0.000 1.480) 3.057 2.343 ( -2.048 0.000 -2.122) 2.949 2.364 ( -6.873 0.000 2.259) 7.234 2.508 ( -7.375 0.000 -4.812) 8.806 2.967 ( 0.059 0.000 2.669) 2.670 3.094 ( -0.969 0.000 -3.718) 3.842 3.316 ( 3.328 0.000 1.775) 3.772 3.351 ( 1.898 0.000 0.075) 1.900 3.569 ( 4.086 0.000 2.051) 4.572 3.676 ( 1.225 0.000 -1.921) 2.278 3.933 ( 0.475 0.000 0.696) 0.843 3.974 ( 2.261 0.000 -2.057) 3.056 13.716 ( -0.016 0.000 0.388) 0.389 13.739 ( -0.516 0.000 -0.685) 0.858 13.858 ( 0.949 0.000 -0.379) 1.022 13.859 ( 0.644 0.000 -0.385) 0.750 17.495 ( -0.388 0.000 1.152) 1.215 17.528 ( -1.510 0.000 -0.305) 1.541 26.778 ( -0.078 0.000 1.044) 1.047 26.816 ( -1.675 0.000 -0.356) 1.712 26.886 ( -3.491 0.000 1.381) 3.754 27.073 ( -8.274 0.000 -6.777) 10.695 28.154 ( 13.338 0.000 3.165) 13.708 28.327 ( 12.962 0.000 -6.454) 14.480 ======================= Grid point 300 (94/150) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 9.670 0.000 7.504) 12.240 1.183 ( 6.967 0.000 2.933) 7.559 1.392 ( 1.922 0.000 -1.698) 2.565 1.394 ( 0.742 0.000 -2.140) 2.265 1.901 ( 2.744 0.000 3.153) 4.180 1.917 ( 5.908 0.000 5.290) 7.931 2.229 ( 0.599 0.000 1.804) 1.901 2.257 ( -3.005 0.000 0.223) 3.014 2.310 ( -2.061 0.000 -0.638) 2.158 2.367 ( -6.371 0.000 -4.559) 7.834 2.977 ( 1.112 0.000 2.219) 2.482 3.061 ( -2.331 0.000 -1.878) 2.994 3.363 ( 1.597 0.000 0.700) 1.743 3.377 ( 0.795 0.000 -0.009) 0.795 3.635 ( 2.568 0.000 1.458) 2.953 3.684 ( -0.220 0.000 -0.310) 0.380 3.950 ( 1.242 0.000 1.198) 1.726 3.994 ( -0.164 0.000 -1.091) 1.103 13.723 ( 0.526 0.000 0.088) 0.533 13.734 ( -0.097 0.000 -0.430) 0.440 13.865 ( 0.095 0.000 -0.348) 0.361 13.867 ( 0.069 0.000 -0.409) 0.415 17.489 ( -0.145 0.000 0.711) 0.725 17.504 ( -0.961 0.000 0.104) 0.966 26.779 ( 0.208 0.000 0.459) 0.504 26.794 ( -0.534 0.000 -0.682) 0.866 26.852 ( -0.370 0.000 -1.351) 1.401 26.944 ( -5.039 0.000 -5.868) 7.735 28.374 ( 8.978 0.000 2.311) 9.271 28.492 ( 4.030 0.000 -3.995) 5.674 ======================= Grid point 301 (95/150) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -3.293 0.000 2.531) 4.154 1.228 ( 3.293 0.000 2.531) 4.154 1.389 ( -0.689 0.000 1.353) 1.518 1.389 ( 0.689 0.000 1.353) 1.518 1.954 ( -0.603 0.000 2.986) 3.046 1.954 ( 0.603 0.000 2.986) 3.046 2.239 ( -2.817 0.000 -4.415) 5.237 2.239 ( 2.817 0.000 -4.415) 5.237 2.289 ( -2.564 0.000 2.599) 3.651 2.289 ( 2.564 0.000 2.599) 3.651 3.012 ( -2.342 0.000 0.495) 2.394 3.012 ( 2.342 0.000 0.495) 2.394 3.382 ( -0.209 0.000 0.026) 0.211 3.382 ( 0.209 0.000 0.026) 0.211 3.670 ( -0.685 0.000 0.570) 0.891 3.670 ( 0.685 0.000 0.570) 0.891 3.977 ( -0.468 0.000 0.530) 0.707 3.977 ( 0.468 0.000 0.530) 0.707 13.731 ( -0.203 0.000 -0.142) 0.248 13.731 ( 0.203 0.000 -0.142) 0.248 13.866 ( -0.001 0.000 -0.396) 0.396 13.866 ( 0.001 0.000 -0.396) 0.396 17.491 ( -0.300 0.000 0.371) 0.477 17.491 ( 0.300 0.000 0.371) 0.477 26.786 ( -0.275 0.000 -0.317) 0.420 26.786 ( 0.275 0.000 -0.317) 0.420 26.872 ( -1.486 0.000 -3.816) 4.095 26.872 ( 1.486 0.000 -3.816) 4.095 28.496 ( -1.729 0.000 -0.441) 1.785 28.496 ( 1.729 0.000 -0.441) 1.785 ======================= Grid point 306 (96/150) ======================= q-point: ( 0.00 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 6.459 9.793) 11.732 0.873 ( 0.000 4.847 11.197) 12.201 1.114 ( 0.000 4.013 -6.514) 7.652 1.186 ( 0.000 4.414 -3.774) 5.808 1.494 ( 0.000 4.707 13.547) 14.342 1.815 ( 0.000 0.257 -1.520) 1.541 2.333 ( 0.000 -0.129 2.530) 2.533 2.466 ( 0.000 4.216 -3.627) 5.562 2.594 ( 0.000 -1.260 2.775) 3.047 2.675 ( 0.000 -1.274 -0.781) 1.495 2.984 ( 0.000 -2.873 -1.247) 3.132 3.049 ( 0.000 -2.306 -4.157) 4.754 3.141 ( 0.000 -1.287 4.005) 4.206 3.257 ( 0.000 -1.205 -1.221) 1.716 3.444 ( 0.000 -1.544 1.845) 2.406 3.594 ( 0.000 0.847 -5.440) 5.505 3.813 ( 0.000 -6.087 3.458) 7.000 3.918 ( 0.000 -2.620 -2.271) 3.467 13.761 ( 0.000 0.200 0.230) 0.305 13.772 ( 0.000 0.187 -0.307) 0.359 13.785 ( 0.000 0.080 1.183) 1.186 13.838 ( 0.000 1.052 -1.645) 1.952 17.505 ( 0.000 -0.133 1.496) 1.502 17.565 ( 0.000 -0.940 -1.407) 1.692 26.816 ( 0.000 3.044 1.322) 3.319 26.887 ( 0.000 2.766 -2.085) 3.464 27.165 ( 0.000 -0.455 7.996) 8.009 27.484 ( 0.000 -0.112 -7.972) 7.972 27.570 ( 0.000 -2.529 6.188) 6.685 27.811 ( 0.000 5.201 -7.293) 8.957 ======================= Grid point 307 (97/150) ======================= q-point: ( 0.12 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 3.328 5.279 9.958) 11.752 0.927 ( 5.301 4.328 9.949) 12.075 1.175 ( 5.644 2.329 -6.517) 8.930 1.248 ( 5.329 3.984 -5.125) 8.399 1.568 ( 7.335 4.072 12.923) 15.408 1.827 ( 1.253 0.194 -0.011) 1.268 2.306 ( -2.509 0.065 2.429) 3.493 2.435 ( -2.880 3.468 -3.322) 5.600 2.508 ( -6.871 0.150 2.976) 7.489 2.632 ( -4.251 -0.276 -2.657) 5.021 2.964 ( -1.413 -1.429 0.913) 2.207 3.057 ( 0.821 -3.706 -3.674) 5.283 3.208 ( 4.723 -2.165 2.576) 5.799 3.286 ( 2.348 -1.617 -0.684) 2.932 3.481 ( 3.444 -1.180 2.049) 4.178 3.629 ( 2.587 -0.068 -4.104) 4.852 3.833 ( 1.851 -5.994 1.886) 6.550 3.923 ( 0.698 -2.683 -2.457) 3.705 13.732 ( -1.345 0.380 0.727) 1.575 13.759 ( -0.952 0.321 -0.597) 1.169 13.820 ( 1.862 -0.261 0.556) 1.961 13.855 ( 1.315 0.972 -1.379) 2.139 17.501 ( -0.340 -0.152 1.350) 1.401 17.550 ( -1.291 -0.806 -0.933) 1.785 26.813 ( -0.348 2.855 1.247) 3.135 26.873 ( -1.337 2.099 -1.586) 2.951 27.035 ( -8.237 2.369 5.738) 10.314 27.292 ( -10.935 2.141 -6.228) 12.765 27.814 ( 15.309 -4.307 3.489) 16.281 28.013 ( 15.418 0.749 -7.037) 16.965 ======================= Grid point 308 (98/150) ======================= q-point: ( 0.25 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 6.777 3.664 9.779) 12.449 1.063 ( 8.023 3.365 6.689) 10.974 1.300 ( 6.263 0.324 -5.497) 8.339 1.357 ( 5.078 2.834 -5.145) 7.765 1.738 ( 8.213 0.503 9.237) 12.370 1.864 ( 2.658 0.442 2.542) 3.704 2.254 ( -2.210 0.601 2.453) 3.356 2.351 ( -5.565 0.081 0.353) 5.577 2.401 ( -3.040 4.388 -0.626) 5.375 2.519 ( -6.813 1.063 -4.648) 8.316 2.951 ( 0.035 -1.412 2.396) 2.782 3.058 ( -0.800 -3.500 -2.898) 4.614 3.289 ( 3.417 -2.681 1.651) 4.647 3.331 ( 1.981 -1.746 -0.217) 2.649 3.560 ( 4.012 -0.999 2.332) 4.747 3.665 ( 1.045 -1.019 -1.135) 1.849 3.866 ( 1.217 -5.533 0.777) 5.719 3.949 ( 1.571 -3.151 -3.049) 4.658 13.719 ( -0.036 0.374 0.516) 0.638 13.744 ( -0.476 0.451 -0.660) 0.930 13.847 ( 0.918 -0.340 0.415) 1.063 13.876 ( 0.630 0.847 -1.144) 1.557 17.493 ( -0.427 -0.201 1.009) 1.115 17.522 ( -1.399 -0.579 -0.255) 1.535 26.802 ( -0.727 2.024 1.104) 2.418 26.843 ( -1.296 1.156 -0.879) 1.946 26.922 ( -3.475 4.580 1.630) 5.975 27.106 ( -7.850 3.605 -6.773) 10.977 28.094 ( 12.721 -5.620 3.811) 14.420 28.291 ( 11.537 -3.521 -6.557) 13.730 ======================= Grid point 309 (99/150) ======================= q-point: ( 0.38 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 8.778 2.053 6.985) 11.404 1.216 ( 6.848 2.829 2.819) 7.927 1.388 ( 1.848 0.160 -2.030) 2.749 1.417 ( 0.730 1.698 -1.598) 2.443 1.843 ( 3.307 -3.388 4.797) 6.740 1.928 ( 2.748 -0.766 2.163) 3.580 2.226 ( -1.322 -0.459 0.854) 1.639 2.277 ( -0.839 2.270 0.392) 2.452 2.358 ( -2.627 4.540 -0.731) 5.296 2.393 ( -4.630 2.520 -3.022) 6.076 2.961 ( 0.931 -1.524 2.147) 2.793 3.029 ( -1.963 -2.936 -1.203) 3.731 3.340 ( 1.759 -2.423 0.765) 3.090 3.360 ( 0.923 -1.653 -0.241) 1.908 3.622 ( 2.243 -1.311 1.864) 3.197 3.675 ( 0.061 -0.865 0.098) 0.873 3.887 ( 0.999 -5.493 1.266) 5.725 3.966 ( 0.139 -3.235 -2.147) 3.885 13.726 ( 0.523 0.353 0.188) 0.658 13.739 ( -0.085 0.489 -0.425) 0.653 13.858 ( 0.333 -0.142 0.210) 0.418 13.880 ( -0.135 0.709 -0.874) 1.134 17.487 ( -0.198 -0.277 0.649) 0.733 17.500 ( -0.872 -0.394 0.095) 0.961 26.794 ( 0.121 1.154 0.079) 1.163 26.829 ( -0.482 1.039 -1.603) 1.970 26.879 ( -1.201 4.353 -0.085) 4.517 26.986 ( -4.387 4.776 -5.820) 8.714 28.298 ( 7.867 -7.119 3.014) 11.030 28.445 ( 4.355 -4.684 -4.302) 7.708 ======================= Grid point 310 (100/150) ======================= q-point: (-0.50 0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -0.000 0.590 3.235) 3.289 1.282 ( 0.000 3.216 0.984) 3.363 1.393 ( -0.000 0.893 1.284) 1.564 1.407 ( 0.000 1.135 1.935) 2.244 1.883 ( 0.000 -4.500 3.302) 5.581 1.950 ( 0.000 -2.267 1.413) 2.672 2.217 ( -0.000 -0.947 -2.718) 2.878 2.258 ( 0.000 1.601 -4.643) 4.911 2.336 ( -0.000 5.008 2.313) 5.516 2.350 ( 0.000 4.485 1.775) 4.823 2.987 ( 0.000 -2.128 0.603) 2.211 2.991 ( -0.000 -2.055 0.962) 2.269 3.358 ( 0.000 -2.237 0.285) 2.255 3.367 ( 0.000 -1.631 -0.262) 1.652 3.645 ( -0.000 -1.661 1.497) 2.236 3.673 ( 0.000 -0.498 0.361) 0.615 3.899 ( 0.000 -5.708 1.320) 5.858 3.964 ( 0.000 -3.015 -1.250) 3.264 13.733 ( -0.000 0.326 -0.012) 0.326 13.738 ( 0.000 0.514 -0.200) 0.551 13.862 ( 0.000 0.039 0.012) 0.041 13.877 ( -0.000 0.594 -0.689) 0.910 17.486 ( 0.000 -0.410 0.427) 0.591 17.490 ( -0.000 -0.223 0.259) 0.342 26.801 ( 0.000 0.824 -0.639) 1.043 26.819 ( -0.000 1.319 -1.745) 2.187 26.871 ( 0.000 2.918 -1.118) 3.125 26.940 ( -0.000 6.060 -4.681) 7.657 28.382 ( 0.000 -8.476 1.920) 8.691 28.480 ( -0.000 -4.071 -2.533) 4.794 ======================= Grid point 315 (101/150) ======================= q-point: ( 0.00 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.000 9.551 7.648) 12.236 0.990 ( 0.000 6.731 10.727) 12.664 1.222 ( 0.000 6.384 -5.438) 8.386 1.308 ( 0.000 7.247 -5.273) 8.962 1.627 ( 0.000 8.009 9.048) 12.083 1.824 ( 0.000 0.651 -0.544) 0.848 2.341 ( 0.000 0.714 4.977) 5.028 2.550 ( 0.000 3.696 -3.308) 4.960 2.559 ( 0.000 -2.123 2.788) 3.504 2.639 ( 0.000 -2.238 -0.725) 2.353 2.916 ( 0.000 -3.205 -1.291) 3.455 3.021 ( 0.000 -0.047 -4.774) 4.774 3.105 ( 0.000 -2.259 3.520) 4.183 3.221 ( 0.000 -2.448 -1.813) 3.047 3.411 ( 0.000 -1.633 3.402) 3.774 3.611 ( 0.000 0.779 -6.136) 6.185 3.683 ( 0.000 -6.502 3.561) 7.414 3.827 ( 0.000 -6.122 -3.746) 7.177 13.767 ( 0.000 0.314 0.231) 0.389 13.777 ( 0.000 0.317 -0.298) 0.435 13.790 ( 0.000 0.352 1.532) 1.572 13.855 ( 0.000 0.497 -1.868) 1.933 17.498 ( 0.000 -0.566 1.015) 1.162 17.540 ( 0.000 -1.465 -0.914) 1.726 26.880 ( 0.000 2.641 1.029) 2.834 26.940 ( 0.000 2.138 -1.817) 2.805 27.152 ( 0.000 -0.759 8.218) 8.253 27.481 ( 0.000 -0.170 -8.222) 8.224 27.554 ( 0.000 1.368 8.444) 8.554 27.913 ( 0.000 4.804 -11.210) 12.196 ======================= Grid point 316 (102/150) ======================= q-point: ( 0.12 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 1.421 7.966 7.840) 11.267 1.033 ( 3.807 6.216 9.899) 12.294 1.250 ( 2.964 4.916 -5.630) 8.041 1.351 ( 3.691 6.007 -5.477) 8.928 1.680 ( 4.755 6.549 7.994) 11.375 1.836 ( 1.285 0.737 0.383) 1.530 2.312 ( -2.498 0.390 4.668) 5.308 2.468 ( -5.593 0.094 0.402) 5.609 2.549 ( -2.133 2.866 -0.804) 3.662 2.635 ( -1.421 1.058 -2.160) 2.794 2.923 ( -0.146 -3.096 -0.372) 3.122 2.980 ( -1.589 -2.341 -2.104) 3.526 3.154 ( 3.441 -2.965 1.994) 4.961 3.243 ( 1.962 -2.686 -1.576) 3.681 3.452 ( 3.685 -1.561 3.274) 5.171 3.618 ( 0.535 -1.511 -1.750) 2.373 3.713 ( 2.387 -5.262 -0.339) 5.789 3.831 ( 0.595 -6.085 -3.950) 7.279 13.744 ( -1.169 0.722 0.744) 1.563 13.767 ( -0.716 0.484 -0.489) 0.993 13.818 ( 1.604 -0.010 1.015) 1.899 13.870 ( 1.171 0.388 -1.691) 2.093 17.495 ( -0.355 -0.555 0.920) 1.132 17.529 ( -1.006 -1.285 -0.631) 1.749 26.867 ( -1.416 1.695 0.890) 2.381 26.904 ( -2.911 1.141 -0.459) 3.160 27.106 ( -3.244 4.129 4.754) 7.083 27.356 ( -7.542 4.211 -6.038) 10.538 27.728 ( 11.818 -3.700 5.387) 13.504 28.021 ( 8.986 0.132 -9.384) 12.993 ======================= Grid point 317 (103/150) ======================= q-point: ( 0.25 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 4.800 6.001 7.541) 10.766 1.138 ( 6.754 4.155 7.408) 10.852 1.328 ( 4.544 2.357 -5.131) 7.248 1.423 ( 3.124 3.638 -4.787) 6.776 1.763 ( 2.516 1.604 5.621) 6.364 1.873 ( 2.061 0.339 1.005) 2.318 2.261 ( -2.449 0.021 4.090) 4.767 2.369 ( -3.739 1.755 0.215) 4.135 2.505 ( -1.952 4.784 -0.906) 5.245 2.565 ( -5.188 4.448 -3.512) 7.683 2.916 ( 0.056 -2.157 1.593) 2.682 2.971 ( -0.265 -4.389 -0.658) 4.446 3.220 ( 3.168 -3.913 1.570) 5.274 3.284 ( 1.897 -3.002 -1.190) 3.746 3.530 ( 3.786 -1.740 3.096) 5.191 3.631 ( 0.843 -2.692 1.323) 3.116 3.747 ( 0.924 -5.659 -1.427) 5.909 3.853 ( 1.335 -6.019 -4.459) 7.609 13.732 ( -0.060 0.849 0.641) 1.065 13.756 ( -0.363 0.701 -0.562) 0.969 13.844 ( 1.063 -0.004 0.888) 1.385 13.889 ( 0.597 0.373 -1.414) 1.580 17.486 ( -0.474 -0.549 0.714) 1.018 17.507 ( -1.118 -0.951 -0.193) 1.480 26.825 ( -2.163 -0.127 0.523) 2.229 26.860 ( -1.620 0.937 -0.805) 2.037 27.051 ( -2.400 7.325 1.711) 7.896 27.223 ( -5.759 7.810 -6.453) 11.654 27.953 ( 10.444 -7.759 5.133) 13.987 28.197 ( 7.972 -5.509 -6.960) 11.931 ======================= Grid point 318 (104/150) ======================= q-point: ( 0.38 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 7.017 4.032 5.593) 9.838 1.276 ( 6.604 2.978 3.411) 8.007 1.396 ( 1.504 0.607 -1.919) 2.513 1.459 ( 0.331 2.486 -1.768) 3.069 1.783 ( 0.465 -2.715 3.450) 4.414 1.887 ( -0.670 -3.034 -0.297) 3.122 2.223 ( -1.188 0.438 1.405) 1.891 2.326 ( -1.661 2.177 -2.456) 3.678 2.467 ( -2.249 5.517 -0.240) 5.963 2.484 ( -1.446 7.379 -0.018) 7.519 2.925 ( 0.729 -1.896 2.006) 2.854 2.960 ( -0.833 -3.485 0.584) 3.630 3.272 ( 1.991 -4.141 1.064) 4.717 3.311 ( 0.819 -3.218 -0.808) 3.417 3.587 ( 1.997 -2.035 2.589) 3.851 3.646 ( 0.501 -2.193 1.650) 2.790 3.760 ( 0.630 -6.539 -0.461) 6.586 3.868 ( 0.142 -6.199 -3.688) 7.215 13.737 ( 0.484 0.799 0.320) 0.987 13.752 ( -0.082 0.760 -0.370) 0.849 13.860 ( 0.639 0.300 0.581) 0.914 13.892 ( -0.178 0.480 -0.987) 1.112 17.478 ( -0.299 -0.593 0.516) 0.841 17.489 ( -0.651 -0.671 0.035) 0.935 26.801 ( -0.334 -0.473 -0.877) 1.051 26.832 ( -1.351 -0.243 -1.826) 2.285 27.013 ( -1.432 8.121 0.931) 8.299 27.138 ( -2.941 9.656 -5.526) 11.508 28.118 ( 6.034 -10.275 4.347) 12.684 28.313 ( 3.763 -8.159 -4.853) 10.212 ======================= Grid point 319 (105/150) ======================= q-point: (-0.50 0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.000 2.948 2.839) 4.092 1.342 ( 0.000 2.533 -0.478) 2.577 1.425 ( -0.000 2.269 1.338) 2.634 1.427 ( 0.000 0.815 3.156) 3.259 1.793 ( 0.000 -4.335 1.376) 4.548 1.873 ( 0.000 -5.242 -0.460) 5.262 2.216 ( -0.000 0.855 -0.817) 1.182 2.296 ( 0.000 1.984 -4.808) 5.201 2.459 ( -0.000 6.338 1.794) 6.587 2.467 ( 0.000 7.831 1.478) 7.970 2.939 ( 0.000 -2.362 1.219) 2.658 2.944 ( -0.000 -2.267 1.952) 2.992 3.293 ( 0.000 -4.110 0.673) 4.164 3.317 ( 0.000 -3.328 -0.520) 3.369 3.608 ( 0.000 -2.003 2.202) 2.977 3.649 ( 0.000 -2.083 1.600) 2.627 3.768 ( 0.000 -6.694 -0.164) 6.696 3.867 ( 0.000 -6.355 -2.940) 7.002 13.744 ( -0.000 0.755 0.098) 0.761 13.751 ( 0.000 0.749 -0.171) 0.768 13.868 ( 0.000 0.530 0.264) 0.592 13.888 ( -0.000 0.498 -0.646) 0.815 17.475 ( 0.000 -0.656 0.417) 0.777 17.482 ( -0.000 -0.528 0.110) 0.539 26.805 ( -0.000 -0.328 -1.513) 1.549 26.811 ( 0.000 -1.051 -2.402) 2.622 26.998 ( 0.000 8.341 0.870) 8.386 27.109 ( 0.000 10.145 -4.915) 11.273 28.179 ( 0.000 -11.320 3.822) 11.948 28.348 ( 0.000 -8.656 -3.860) 9.478 ======================= Grid point 324 (106/150) ======================= q-point: ( 0.00 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 7.543 9.057) 11.786 1.160 ( 0.000 9.503 5.642) 11.052 1.354 ( 0.000 6.515 -4.182) 7.741 1.452 ( 0.000 6.555 -6.317) 9.103 1.776 ( 0.000 5.782 3.434) 6.724 1.846 ( 0.000 2.099 0.199) 2.108 2.353 ( 0.000 0.358 7.158) 7.167 2.514 ( 0.000 -2.275 2.808) 3.614 2.590 ( 0.000 -2.449 -0.548) 2.509 2.605 ( 0.000 1.979 -2.216) 2.971 2.874 ( 0.000 -1.129 -0.049) 1.130 3.051 ( 0.000 2.795 -5.443) 6.118 3.054 ( 0.000 -2.705 2.961) 4.011 3.162 ( 0.000 -3.271 -2.201) 3.943 3.383 ( 0.000 -1.122 4.696) 4.828 3.568 ( 0.000 -4.652 1.978) 5.055 3.625 ( 0.000 0.545 -6.846) 6.868 3.692 ( 0.000 -6.877 -3.892) 7.902 13.773 ( 0.000 0.308 0.251) 0.397 13.784 ( 0.000 0.351 -0.301) 0.462 13.797 ( 0.000 0.243 1.533) 1.552 13.858 ( 0.000 -0.152 -1.604) 1.611 17.483 ( 0.000 -0.961 0.614) 1.140 17.510 ( 0.000 -1.465 -0.654) 1.605 26.907 ( 0.000 0.141 1.303) 1.311 26.963 ( 0.000 0.175 -1.438) 1.448 27.136 ( 0.000 -0.817 8.515) 8.554 27.478 ( 0.000 -0.157 -8.561) 8.563 27.626 ( 0.000 5.393 7.774) 9.461 27.997 ( 0.000 3.588 -11.678) 12.217 ======================= Grid point 325 (107/150) ======================= q-point: ( 0.12 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.209 8.246 6.844) 10.718 1.173 ( 1.704 7.467 7.412) 10.658 1.357 ( 0.598 5.451 -4.572) 7.140 1.469 ( 1.427 5.340 -5.938) 8.112 1.790 ( 0.722 3.499 3.048) 4.696 1.861 ( 1.304 1.993 0.039) 2.382 2.315 ( -2.981 -0.095 6.172) 6.855 2.470 ( -4.133 0.146 0.127) 4.138 2.571 ( 1.184 -0.236 1.204) 1.705 2.677 ( 2.773 2.240 -1.096) 3.729 2.857 ( -1.183 -2.436 0.269) 2.721 2.986 ( -3.805 2.107 -1.992) 4.784 3.095 ( 2.192 -2.721 0.840) 3.594 3.181 ( 1.560 -3.486 -2.132) 4.374 3.425 ( 3.621 -1.062 4.075) 5.554 3.553 ( -0.681 -4.125 1.994) 4.631 3.648 ( 1.040 -2.166 -4.955) 5.507 3.703 ( 1.358 -5.807 -4.987) 7.774 13.759 ( -0.784 0.743 0.617) 1.244 13.777 ( -0.443 0.511 -0.379) 0.775 13.818 ( 1.430 -0.011 1.171) 1.848 13.871 ( 1.108 -0.202 -1.506) 1.881 17.479 ( -0.305 -0.919 0.560) 1.118 17.502 ( -0.695 -1.306 -0.500) 1.561 26.871 ( -3.231 -0.751 1.516) 3.647 26.924 ( -2.718 0.557 -0.875) 2.910 27.171 ( 1.964 1.860 5.344) 5.989 27.443 ( -2.726 3.693 -7.192) 8.532 27.691 ( 5.573 0.518 6.596) 8.651 28.025 ( 2.648 0.430 -10.157) 10.505 ======================= Grid point 326 (108/150) ======================= q-point: ( 0.25 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 2.642 6.662 5.637) 9.118 1.234 ( 4.443 5.265 6.595) 9.537 1.383 ( 1.923 2.894 -4.500) 5.685 1.495 ( 1.049 3.294 -4.812) 5.925 1.781 ( -1.943 -0.043 2.808) 3.415 1.870 ( -1.060 -0.770 -1.173) 1.759 2.263 ( -1.963 0.363 4.602) 5.016 2.403 ( -2.480 1.323 -1.572) 3.221 2.588 ( 0.281 3.921 1.682) 4.275 2.685 ( -1.760 6.187 -1.912) 6.711 2.852 ( 0.941 -3.580 1.856) 4.141 2.932 ( -1.431 0.685 0.402) 1.637 3.141 ( 2.416 -3.878 1.204) 4.725 3.213 ( 1.564 -3.881 -1.805) 4.557 3.497 ( 3.149 -1.571 3.422) 4.909 3.556 ( 1.061 -4.241 2.832) 5.208 3.651 ( -0.339 -4.522 -3.312) 5.616 3.735 ( 1.308 -4.914 -5.752) 7.677 13.751 ( -0.020 0.992 0.584) 1.152 13.771 ( -0.208 0.733 -0.429) 0.875 13.845 ( 1.331 0.108 1.052) 1.700 13.891 ( 0.784 -0.078 -1.260) 1.486 17.472 ( -0.431 -0.823 0.456) 1.035 17.487 ( -0.795 -1.000 -0.235) 1.299 26.812 ( -2.375 -0.962 0.693) 2.654 26.870 ( -2.683 0.055 -1.644) 3.148 27.187 ( -0.123 5.763 2.816) 6.415 27.387 ( -2.874 7.675 -6.744) 10.613 27.813 ( 6.264 -5.584 6.118) 10.385 28.087 ( 3.263 -5.094 -7.302) 9.482 ======================= Grid point 327 (109/150) ======================= q-point: ( 0.38 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 5.296 4.488 4.084) 8.054 1.337 ( 5.618 3.139 4.099) 7.630 1.411 ( 0.254 0.824 -2.458) 2.605 1.509 ( 0.057 2.286 -2.479) 3.372 1.723 ( -3.003 -3.460 1.960) 4.983 1.817 ( -3.887 -3.877 -2.251) 5.933 2.243 ( -0.155 1.431 2.058) 2.511 2.361 ( -2.120 1.422 -3.472) 4.309 2.589 ( 0.071 6.111 1.744) 6.355 2.647 ( -1.364 8.263 -0.763) 8.409 2.881 ( 1.563 -2.375 2.595) 3.849 2.919 ( -0.292 -0.267 2.086) 2.124 3.184 ( 1.806 -4.413 1.145) 4.903 3.235 ( 0.618 -4.148 -1.067) 4.327 3.539 ( 1.532 -3.280 2.856) 4.611 3.580 ( 0.531 -3.822 2.905) 4.829 3.652 ( 0.858 -4.152 -2.881) 5.126 3.743 ( -0.365 -5.446 -4.673) 7.185 13.756 ( 0.396 0.962 0.325) 1.089 13.768 ( -0.083 0.805 -0.287) 0.859 13.868 ( 1.014 0.481 0.721) 1.334 13.899 ( 0.026 0.236 -0.780) 0.815 17.464 ( -0.304 -0.735 0.371) 0.877 17.474 ( -0.450 -0.779 -0.079) 0.904 26.784 ( -0.467 -1.011 -0.788) 1.364 26.823 ( -2.105 -0.599 -2.152) 3.069 27.178 ( -0.569 7.868 1.819) 8.095 27.337 ( -2.016 9.531 -6.071) 11.478 27.916 ( 3.874 -9.297 5.403) 11.429 28.140 ( 1.928 -8.628 -5.169) 10.241 ======================= Grid point 328 (110/150) ======================= q-point: (-0.50 0.27 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -0.000 3.791 1.800) 4.197 1.381 ( 0.000 1.298 -0.677) 1.464 1.443 ( -0.000 0.916 3.487) 3.606 1.472 ( 0.000 2.271 1.206) 2.571 1.707 ( 0.000 -4.361 -1.082) 4.493 1.756 ( -0.000 -5.986 -2.261) 6.399 2.246 ( -0.000 2.039 0.451) 2.089 2.333 ( 0.000 1.605 -3.872) 4.191 2.591 ( -0.000 6.500 1.640) 6.704 2.634 ( 0.000 8.366 0.073) 8.367 2.901 ( -0.000 -1.319 2.375) 2.717 2.914 ( 0.000 -0.594 2.925) 2.984 3.204 ( 0.000 -4.509 0.949) 4.608 3.240 ( 0.000 -4.247 -0.520) 4.279 3.563 ( -0.000 -2.769 1.998) 3.414 3.573 ( 0.000 -5.519 2.882) 6.226 3.670 ( 0.000 -2.725 -2.585) 3.756 3.734 ( 0.000 -6.167 -3.746) 7.216 13.761 ( -0.000 0.916 0.102) 0.921 13.767 ( 0.000 0.787 -0.114) 0.795 13.881 ( 0.000 0.717 0.347) 0.797 13.897 ( -0.000 0.369 -0.344) 0.504 17.461 ( 0.000 -0.700 0.330) 0.774 17.470 ( 0.000 -0.707 -0.028) 0.707 26.789 ( -0.000 -1.130 -1.929) 2.236 26.793 ( 0.000 -0.787 -1.820) 1.983 27.171 ( 0.000 8.506 1.533) 8.643 27.316 ( 0.000 9.917 -5.638) 11.407 27.955 ( 0.000 -10.509 5.019) 11.646 28.159 ( 0.000 -9.677 -4.403) 10.631 ======================= Grid point 333 (111/150) ======================= q-point: ( 0.00 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 0.000 6.620 6.113) 9.010 1.330 ( 0.000 7.151 3.972) 8.180 1.468 ( 0.000 4.574 -2.973) 5.456 1.547 ( 0.000 2.728 -6.475) 7.026 1.839 ( 0.000 1.860 2.000) 2.731 1.914 ( 0.000 3.303 -1.359) 3.572 2.357 ( 0.000 0.192 7.931) 7.933 2.473 ( 0.000 -1.675 2.914) 3.361 2.547 ( 0.000 -1.712 -0.256) 1.731 2.635 ( 0.000 0.963 -4.240) 4.349 2.858 ( 0.000 -0.759 3.953) 4.025 3.003 ( 0.000 -2.221 2.297) 3.195 3.096 ( 0.000 -3.146 -2.241) 3.863 3.111 ( 0.000 2.680 -5.613) 6.220 3.366 ( 0.000 -0.580 5.422) 5.453 3.506 ( 0.000 -1.687 0.306) 1.714 3.573 ( 0.000 -4.534 -2.627) 5.240 3.633 ( 0.000 0.348 -7.378) 7.386 13.778 ( 0.000 0.213 0.289) 0.359 13.790 ( 0.000 0.271 -0.319) 0.419 13.799 ( 0.000 0.060 1.371) 1.372 13.852 ( 0.000 -0.347 -1.295) 1.340 17.463 ( 0.000 -0.907 0.374) 0.981 17.484 ( 0.000 -1.055 -0.651) 1.239 26.895 ( 0.000 -1.063 1.767) 2.062 26.956 ( 0.000 -0.600 -1.346) 1.474 27.121 ( 0.000 -0.617 8.794) 8.815 27.475 ( 0.000 -0.102 -8.882) 8.883 27.742 ( 0.000 5.536 5.715) 7.956 28.055 ( 0.000 2.114 -10.224) 10.441 ======================= Grid point 334 (112/150) ======================= q-point: ( 0.12 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.887 6.754 5.573) 8.802 1.312 ( -1.127 6.275 4.141) 7.602 1.455 ( -1.059 4.079 -3.414) 5.423 1.548 ( 0.020 2.357 -6.098) 6.537 1.824 ( -1.677 0.787 1.926) 2.672 1.901 ( -1.624 1.380 -1.578) 2.651 2.313 ( -2.773 -0.086 6.336) 6.917 2.473 ( -2.876 0.225 -0.775) 2.987 2.557 ( 4.461 -0.891 2.997) 5.448 2.703 ( 4.328 0.389 -2.553) 5.040 2.836 ( -1.687 -0.156 3.955) 4.302 3.012 ( -0.035 -0.733 1.460) 1.634 3.076 ( -1.949 1.448 -3.193) 4.011 3.111 ( 1.053 -3.279 -2.311) 4.148 3.411 ( 3.707 -0.398 3.992) 5.462 3.490 ( -1.155 -1.927 0.866) 2.408 3.567 ( -0.591 -4.463 -2.588) 5.193 3.652 ( 1.375 -0.666 -6.969) 7.135 13.771 ( -0.380 0.472 0.496) 0.783 13.787 ( -0.222 0.412 -0.323) 0.569 13.817 ( 1.385 -0.039 1.140) 1.794 13.865 ( 1.118 -0.364 -1.226) 1.698 17.461 ( -0.207 -0.854 0.345) 0.944 17.479 ( -0.458 -0.955 -0.551) 1.194 26.851 ( -3.402 -1.054 2.021) 4.095 26.925 ( -2.611 -0.253 -1.517) 3.030 27.183 ( 4.732 -0.241 6.785) 8.275 27.485 ( 0.771 0.750 -8.217) 8.287 27.746 ( 0.412 4.102 5.523) 6.892 28.037 ( -1.596 0.634 -9.229) 9.387 ======================= Grid point 335 (113/150) ======================= q-point: ( 0.25 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 0.102 5.784 3.743) 6.891 1.334 ( 2.603 4.525 4.532) 6.913 1.437 ( -0.673 2.301 -3.753) 4.453 1.546 ( -0.245 1.634 -4.927) 5.196 1.765 ( -4.502 -1.235 1.634) 4.946 1.841 ( -4.510 -1.983 -2.051) 5.337 2.275 ( -0.957 0.676 4.665) 4.810 2.424 ( -1.984 0.938 -2.271) 3.158 2.644 ( 3.567 1.560 2.981) 4.903 2.768 ( 1.942 0.833 -2.352) 3.162 2.817 ( 0.388 1.000 4.987) 5.101 2.976 ( -2.548 2.978 0.056) 3.920 3.076 ( 1.426 -2.285 0.469) 2.734 3.137 ( 1.369 -3.528 -1.960) 4.262 3.458 ( -0.014 -2.186 2.064) 3.006 3.500 ( 2.816 -1.110 2.366) 3.842 3.554 ( -0.359 -4.632 -2.701) 5.374 3.673 ( 0.608 -1.727 -5.900) 6.178 13.768 ( 0.076 0.691 0.463) 0.835 13.784 ( -0.068 0.565 -0.344) 0.665 13.848 ( 1.643 0.126 1.039) 1.948 13.888 ( 1.072 -0.215 -0.977) 1.466 17.456 ( -0.285 -0.718 0.281) 0.822 17.468 ( -0.565 -0.770 -0.345) 1.015 26.792 ( -2.331 -0.911 1.086) 2.728 26.867 ( -3.134 -0.318 -2.148) 3.813 27.266 ( 3.305 2.094 4.282) 5.800 27.496 ( 0.121 2.733 -7.384) 7.875 27.758 ( 0.845 0.408 5.418) 5.499 28.004 ( -1.469 -3.128 -6.877) 7.696 ======================= Grid point 336 (114/150) ======================= q-point: ( 0.38 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 2.916 2.979 2.494) 4.858 1.398 ( 3.738 2.781 3.223) 5.665 1.425 ( -0.858 0.431 -2.942) 3.094 1.543 ( -0.100 0.867 -2.856) 2.986 1.660 ( -5.285 -2.221 1.113) 5.840 1.738 ( -5.534 -3.743 -2.683) 7.199 2.275 ( 0.797 1.576 2.295) 2.896 2.385 ( -2.094 0.986 -2.933) 3.736 2.689 ( 1.322 3.719 2.152) 4.495 2.777 ( -0.516 3.384 -2.040) 3.985 2.856 ( 2.837 0.447 5.100) 5.853 2.939 ( -1.361 1.936 2.124) 3.180 3.109 ( 1.670 -2.744 0.783) 3.307 3.156 ( 0.455 -3.502 -1.080) 3.693 3.458 ( 0.329 -3.815 1.472) 4.103 3.509 ( -1.277 -3.856 0.032) 4.062 3.590 ( 3.106 -1.702 -1.043) 3.692 3.672 ( -0.720 -1.976 -4.150) 4.652 13.773 ( 0.336 0.711 0.245) 0.823 13.783 ( -0.070 0.628 -0.253) 0.681 13.878 ( 1.331 0.406 0.752) 1.582 13.902 ( 0.349 0.103 -0.478) 0.601 17.451 ( -0.192 -0.561 0.217) 0.631 17.459 ( -0.350 -0.663 -0.172) 0.769 26.765 ( -0.476 -0.868 -0.391) 1.065 26.810 ( -2.489 -0.577 -2.252) 3.406 27.310 ( 1.317 5.082 2.350) 5.752 27.487 ( -0.816 4.671 -6.833) 8.317 27.777 ( 0.884 -3.716 5.491) 6.689 27.985 ( -0.476 -6.585 -4.836) 8.184 ======================= Grid point 337 (115/150) ======================= q-point: (-0.50 0.36 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -0.000 1.674 0.142) 1.680 1.389 ( 0.000 -0.435 -0.446) 0.623 1.466 ( -0.000 1.156 2.407) 2.670 1.511 ( 0.000 1.277 1.296) 1.819 1.630 ( 0.000 -2.786 -1.795) 3.314 1.653 ( -0.000 -3.813 -3.479) 5.162 2.291 ( -0.000 2.251 0.628) 2.337 2.356 ( 0.000 0.675 -2.579) 2.666 2.703 ( 0.000 4.495 1.629) 4.781 2.768 ( 0.000 4.003 -1.158) 4.167 2.898 ( -0.000 1.297 3.781) 3.997 2.916 ( 0.000 0.458 3.656) 3.685 3.129 ( -0.000 -2.578 0.595) 2.646 3.158 ( 0.000 -3.658 -0.266) 3.668 3.468 ( 0.000 -4.325 0.626) 4.370 3.488 ( 0.000 -4.389 0.152) 4.392 3.637 ( 0.000 -0.980 -1.850) 2.093 3.649 ( -0.000 -2.223 -2.588) 3.412 13.778 ( -0.000 0.724 0.015) 0.724 13.781 ( 0.000 0.598 -0.093) 0.605 13.894 ( 0.000 0.578 0.371) 0.687 13.903 ( -0.000 0.231 0.005) 0.231 17.449 ( 0.000 -0.487 0.183) 0.520 17.456 ( 0.000 -0.642 -0.101) 0.650 26.769 ( -0.000 -0.767 -1.538) 1.718 26.776 ( 0.000 -0.812 -1.719) 1.901 27.322 ( 0.000 6.386 1.571) 6.576 27.476 ( 0.000 5.257 -6.398) 8.281 27.786 ( 0.000 -5.424 5.432) 7.677 27.982 ( 0.000 -7.774 -4.136) 8.805 ======================= Grid point 342 (116/150) ======================= q-point: ( 0.00 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.000 3.083 3.408) 4.595 1.432 ( 0.000 2.803 2.787) 3.953 1.529 ( 0.000 1.496 -2.030) 2.522 1.568 ( 0.000 -0.083 -5.408) 5.409 1.870 ( 0.000 1.002 1.825) 2.082 1.955 ( 0.000 0.868 -1.711) 1.918 2.364 ( 0.000 0.350 6.771) 6.780 2.450 ( 0.000 -0.604 3.084) 3.142 2.525 ( 0.000 -0.548 -0.012) 0.549 2.643 ( 0.000 0.011 -6.825) 6.825 2.844 ( 0.000 -0.471 7.263) 7.278 2.972 ( 0.000 -0.804 1.657) 1.841 3.048 ( 0.000 -1.436 -2.087) 2.533 3.145 ( 0.000 0.678 -6.179) 6.216 3.359 ( 0.000 -0.170 5.733) 5.735 3.488 ( 0.000 -0.382 0.055) 0.386 3.521 ( 0.000 -0.873 -1.131) 1.429 3.638 ( 0.000 0.126 -7.654) 7.655 13.781 ( 0.000 0.075 0.319) 0.328 13.794 ( 0.000 0.101 -0.335) 0.350 13.800 ( 0.000 -0.004 1.236) 1.236 13.846 ( 0.000 -0.161 -1.127) 1.138 17.450 ( 0.000 -0.363 0.262) 0.447 17.469 ( 0.000 -0.387 -0.710) 0.809 26.876 ( 0.000 -0.565 2.028) 2.106 26.946 ( 0.000 -0.310 -1.493) 1.525 27.113 ( 0.000 -0.229 8.962) 8.965 27.474 ( 0.000 -0.034 -9.077) 9.077 27.824 ( 0.000 2.288 4.185) 4.769 28.082 ( 0.000 0.639 -8.829) 8.852 ======================= Grid point 343 (117/150) ======================= q-point: ( 0.12 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -0.244 2.277 3.391) 4.092 1.418 ( -1.028 3.536 2.381) 4.385 1.509 ( -1.805 1.151 -2.402) 3.218 1.567 ( -0.188 0.004 -5.158) 5.162 1.836 ( -3.367 0.386 1.510) 3.710 1.914 ( -4.110 0.131 -1.948) 4.550 2.311 ( -2.581 -0.075 6.120) 6.642 2.480 ( -2.471 0.331 -1.336) 2.828 2.543 ( 6.145 -0.395 3.436) 7.051 2.703 ( 4.131 -0.089 -4.707) 6.263 2.831 ( -0.768 -0.316 6.761) 6.812 2.995 ( 1.936 -0.339 1.749) 2.631 3.056 ( 0.862 -1.664 -2.281) 2.952 3.108 ( -3.014 0.884 -3.686) 4.843 3.405 ( 3.916 -0.179 3.383) 5.178 3.471 ( -1.525 -0.266 0.580) 1.653 3.510 ( -1.073 -1.192 -1.284) 2.054 3.644 ( 0.489 -0.159 -7.082) 7.100 13.777 ( -0.165 0.143 0.455) 0.505 13.793 ( -0.096 0.164 -0.335) 0.386 13.816 ( 1.424 -0.017 1.079) 1.786 13.859 ( 1.144 -0.163 -1.052) 1.562 17.448 ( -0.126 -0.339 0.239) 0.433 17.466 ( -0.339 -0.355 -0.623) 0.793 26.835 ( -3.214 -0.468 2.253) 3.953 26.920 ( -2.456 -0.201 -1.862) 3.089 27.175 ( 5.222 -0.308 7.506) 9.148 27.489 ( 1.357 -0.002 -8.238) 8.349 27.815 ( -0.898 2.079 3.742) 4.374 28.046 ( -3.444 0.222 -8.004) 8.717 ======================= Grid point 344 (118/150) ======================= q-point: ( 0.25 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -1.128 1.688 2.583) 3.285 1.416 ( 0.857 3.202 1.848) 3.795 1.467 ( -2.267 0.570 -2.772) 3.625 1.557 ( -0.835 -0.255 -4.374) 4.460 1.747 ( -5.314 -0.312 0.864) 5.393 1.805 ( -6.549 -1.234 -1.847) 6.915 2.285 ( -0.181 0.262 4.903) 4.914 2.439 ( -1.835 0.439 -2.246) 2.933 2.660 ( 5.313 0.298 2.997) 6.107 2.768 ( 2.336 0.186 -2.274) 3.265 2.830 ( 0.843 -0.299 5.944) 6.011 3.027 ( -0.332 1.931 0.102) 1.962 3.053 ( -0.705 -0.584 -0.529) 1.057 3.082 ( 1.470 -1.680 -1.272) 2.569 3.431 ( -1.665 -0.532 0.492) 1.816 3.482 ( -1.301 -1.285 -0.809) 2.000 3.497 ( 4.004 -0.546 0.993) 4.161 3.652 ( 0.207 -0.476 -5.588) 5.612 13.777 ( 0.159 0.222 0.396) 0.481 13.792 ( 0.012 0.218 -0.336) 0.401 13.850 ( 1.843 0.060 0.989) 2.092 13.884 ( 1.278 -0.098 -0.776) 1.499 17.445 ( -0.154 -0.276 0.180) 0.363 17.457 ( -0.458 -0.296 -0.418) 0.687 26.779 ( -2.252 -0.376 1.373) 2.664 26.861 ( -3.235 -0.170 -2.347) 4.000 27.283 ( 5.399 0.144 5.224) 7.514 27.515 ( 0.906 0.053 -6.492) 6.555 27.794 ( -1.065 1.760 2.643) 3.350 27.961 ( -4.740 -1.181 -5.878) 7.643 ======================= Grid point 345 (119/150) ======================= q-point: ( 0.38 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 0.486 0.884 1.109) 1.499 1.423 ( -1.944 -0.209 -2.272) 2.998 1.446 ( 1.831 1.594 0.916) 2.594 1.536 ( -1.313 -1.063 -2.745) 3.223 1.648 ( -4.268 0.552 0.159) 4.307 1.682 ( -5.398 -1.717 -1.439) 5.845 2.299 ( 1.524 0.715 2.271) 2.827 2.398 ( -2.422 0.285 -2.333) 3.375 2.741 ( 2.866 1.493 1.842) 3.720 2.797 ( 0.608 0.179 -0.694) 0.940 2.865 ( 2.604 -0.368 5.452) 6.053 2.979 ( -2.867 1.281 1.341) 3.415 3.081 ( 1.752 -0.118 0.674) 1.881 3.107 ( 0.765 -1.407 -0.867) 1.822 3.407 ( -0.533 -1.241 0.117) 1.356 3.447 ( -1.868 -1.796 -1.493) 2.991 3.575 ( 3.421 -0.194 -0.079) 3.428 3.649 ( -0.562 -0.487 -3.548) 3.625 13.783 ( 0.335 0.247 0.184) 0.455 13.792 ( -0.055 0.243 -0.273) 0.369 13.883 ( 1.492 0.157 0.757) 1.680 13.904 ( 0.577 0.031 -0.274) 0.639 17.443 ( -0.064 -0.192 0.099) 0.226 17.449 ( -0.338 -0.275 -0.204) 0.481 26.752 ( -0.426 -0.341 -0.090) 0.553 26.802 ( -2.676 -0.236 -2.231) 3.492 27.377 ( 4.029 1.683 2.531) 5.047 27.516 ( -0.846 -0.449 -4.450) 4.552 27.776 ( -0.730 2.227 1.529) 2.798 27.881 ( -2.968 -3.696 -3.583) 5.942 ======================= Grid point 346 (120/150) ======================= q-point: (-0.50 0.45 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -0.000 -0.158 -0.665) 0.683 1.387 ( 0.000 -0.680 -0.946) 1.165 1.482 ( 0.000 0.849 -0.132) 0.859 1.507 ( 0.000 -1.381 -0.518) 1.475 1.610 ( 0.000 0.276 -0.594) 0.655 1.616 ( -0.000 -0.376 -1.509) 1.555 2.332 ( -0.000 1.748 -0.058) 1.749 2.357 ( 0.000 -0.669 -1.251) 1.418 2.772 ( -0.000 2.452 1.073) 2.677 2.798 ( 0.000 -0.135 0.053) 0.144 2.920 ( -0.000 0.099 4.045) 4.046 2.924 ( 0.000 0.270 3.634) 3.644 3.104 ( -0.000 -0.258 0.172) 0.310 3.109 ( 0.000 -1.006 0.045) 1.007 3.411 ( 0.000 -1.301 -0.930) 1.599 3.418 ( -0.000 -2.098 -1.092) 2.365 3.626 ( 0.000 -0.221 -1.541) 1.557 3.627 ( -0.000 -0.393 -1.686) 1.731 13.788 ( -0.000 0.283 -0.070) 0.291 13.789 ( 0.000 0.213 -0.097) 0.234 13.903 ( 0.000 0.282 0.359) 0.456 13.905 ( -0.000 0.014 0.251) 0.252 17.443 ( -0.000 -0.090 0.027) 0.094 17.446 ( 0.000 -0.339 -0.080) 0.348 26.760 ( -0.000 -0.151 -1.368) 1.376 26.763 ( 0.000 -0.462 -1.473) 1.544 27.426 ( 0.000 4.248 0.483) 4.275 27.497 ( 0.000 -2.450 -2.674) 3.627 27.768 ( 0.000 2.847 1.066) 3.040 27.853 ( 0.000 -5.263 -2.651) 5.893 ======================= Grid point 396 (121/150) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.000 0.000 -9.019) 9.019 0.921 ( 0.000 0.000 9.019) 9.019 1.016 ( 0.000 0.000 -8.907) 8.907 1.016 ( 0.000 0.000 8.907) 8.907 1.700 ( 0.000 0.000 -10.073) 10.073 1.700 ( 0.000 0.000 10.073) 10.073 2.368 ( 0.000 0.000 -1.967) 1.967 2.368 ( 0.000 0.000 1.967) 1.967 2.656 ( 0.000 0.000 -2.319) 2.319 2.656 ( 0.000 0.000 2.319) 2.319 3.019 ( 0.000 0.000 -1.933) 1.933 3.019 ( 0.000 0.000 1.933) 1.933 3.230 ( 0.000 0.000 -3.268) 3.268 3.230 ( 0.000 0.000 3.268) 3.268 3.501 ( 0.000 0.000 -3.237) 3.237 3.501 ( 0.000 0.000 3.237) 3.237 3.919 ( 0.000 0.000 -0.955) 0.955 3.919 ( 0.000 0.000 0.955) 0.955 13.764 ( 0.000 0.000 -0.300) 0.300 13.764 ( 0.000 0.000 0.300) 0.300 13.803 ( 0.000 0.000 -1.026) 1.026 13.803 ( 0.000 0.000 1.026) 1.026 17.540 ( 0.000 0.000 -1.850) 1.850 17.540 ( 0.000 0.000 1.850) 1.850 26.816 ( 0.000 0.000 -1.925) 1.925 26.816 ( 0.000 0.000 1.925) 1.925 27.328 ( 0.000 0.000 -8.536) 8.536 27.328 ( 0.000 0.000 8.536) 8.536 27.678 ( 0.000 0.000 -3.362) 3.362 27.678 ( 0.000 0.000 3.362) 3.362 ======================= Grid point 398 (122/150) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 4.010 0.000 -6.847) 7.935 0.964 ( 4.010 0.000 6.847) 7.935 1.088 ( 6.636 0.000 -5.709) 8.754 1.088 ( 6.636 0.000 5.709) 8.754 1.750 ( 4.935 0.000 -8.041) 9.435 1.750 ( 4.935 0.000 8.041) 9.435 2.340 ( -2.509 0.000 -2.250) 3.370 2.340 ( -2.509 0.000 2.250) 3.370 2.575 ( -7.057 0.000 -3.413) 7.839 2.575 ( -7.057 0.000 3.413) 7.839 3.022 ( 0.205 0.000 -3.192) 3.198 3.022 ( 0.205 0.000 3.192) 3.198 3.282 ( 3.826 0.000 -2.108) 4.369 3.282 ( 3.826 0.000 2.108) 4.369 3.543 ( 3.853 0.000 -3.836) 5.437 3.543 ( 3.853 0.000 3.836) 5.437 3.926 ( 0.733 0.000 -0.372) 0.822 3.926 ( 0.733 0.000 0.372) 0.822 13.742 ( -1.283 0.000 -0.729) 1.476 13.742 ( -1.283 0.000 0.729) 1.476 13.830 ( 1.686 0.000 -0.385) 1.730 13.830 ( 1.686 0.000 0.385) 1.730 17.533 ( -0.727 0.000 -1.550) 1.712 17.533 ( -0.727 0.000 1.550) 1.712 26.811 ( -0.446 0.000 -1.734) 1.790 26.811 ( -0.446 0.000 1.734) 1.790 27.141 ( -11.847 0.000 -7.078) 13.800 27.141 ( -11.847 0.000 7.078) 13.800 27.919 ( 16.972 0.000 -3.455) 17.320 27.919 ( 16.972 0.000 3.455) 17.320 ======================= Grid point 400 (123/150) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 6.077 0.000 -5.251) 8.032 1.065 ( 6.077 0.000 5.251) 8.032 1.238 ( 7.903 0.000 -1.944) 8.139 1.238 ( 7.903 0.000 1.944) 8.139 1.866 ( 5.889 0.000 -2.861) 6.547 1.866 ( 5.889 0.000 2.861) 6.547 2.293 ( -1.582 0.000 -3.010) 3.400 2.293 ( -1.582 0.000 3.010) 3.400 2.422 ( -8.062 0.000 -3.932) 8.970 2.422 ( -8.062 0.000 3.932) 8.970 3.024 ( -0.106 0.000 -3.463) 3.465 3.024 ( -0.106 0.000 3.463) 3.465 3.344 ( 2.309 0.000 -0.919) 2.485 3.344 ( 2.309 0.000 0.919) 2.485 3.621 ( 3.328 0.000 -3.279) 4.672 3.621 ( 3.328 0.000 3.279) 4.672 3.948 ( 1.410 0.000 -0.927) 1.687 3.948 ( 1.410 0.000 0.927) 1.687 13.726 ( -0.313 0.000 -0.653) 0.724 13.726 ( -0.313 0.000 0.653) 0.724 13.855 ( 0.802 0.000 -0.032) 0.802 13.855 ( 0.802 0.000 0.032) 0.802 17.516 ( -0.908 0.000 -0.946) 1.312 17.516 ( -0.908 0.000 0.946) 1.312 26.800 ( -0.666 0.000 -1.144) 1.324 26.800 ( -0.666 0.000 1.144) 1.324 26.954 ( -7.049 0.000 -5.354) 8.852 26.954 ( -7.049 0.000 5.354) 8.852 28.226 ( 13.424 0.000 -4.449) 14.142 28.226 ( 13.424 0.000 4.449) 14.142 ======================= Grid point 402 (124/150) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 5.844 0.000 -3.538) 6.831 1.187 ( 5.844 0.000 3.538) 6.831 1.364 ( 4.206 0.000 -0.302) 4.216 1.364 ( 4.206 0.000 0.302) 4.216 1.953 ( 3.152 0.000 -1.315) 3.415 1.953 ( 3.152 0.000 1.315) 3.415 2.271 ( -6.931 0.000 -3.171) 7.622 2.271 ( -6.931 0.000 3.171) 7.622 2.296 ( 1.480 0.000 -2.745) 3.119 2.296 ( 1.480 0.000 2.745) 3.119 3.018 ( -0.343 0.000 -2.281) 2.307 3.018 ( -0.343 0.000 2.281) 2.307 3.374 ( 0.898 0.000 -0.363) 0.968 3.374 ( 0.898 0.000 0.363) 0.968 3.664 ( 1.209 0.000 -1.480) 1.911 3.664 ( 1.209 0.000 1.480) 1.911 3.973 ( 0.990 0.000 -1.155) 1.521 3.973 ( 0.990 0.000 1.155) 1.521 13.727 ( 0.231 0.000 -0.330) 0.403 13.727 ( 0.231 0.000 0.330) 0.403 13.862 ( 0.069 0.000 -0.029) 0.075 13.862 ( 0.069 0.000 0.029) 0.075 17.500 ( -0.576 0.000 -0.414) 0.709 17.500 ( -0.576 0.000 0.414) 0.709 26.787 ( -0.563 0.000 -0.286) 0.632 26.787 ( -0.563 0.000 0.286) 0.632 26.861 ( -2.761 0.000 -2.514) 3.735 26.861 ( -2.761 0.000 2.514) 3.735 28.425 ( 6.851 0.000 -3.052) 7.500 28.425 ( 6.851 0.000 3.052) 7.500 ======================= Grid point 404 (125/150) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 -0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 13.730 ( 0.000 0.000 0.000) 0.000 13.730 ( 0.000 0.000 0.000) 0.000 13.862 ( 0.000 0.000 0.000) 0.000 13.862 ( 0.000 0.000 0.000) 0.000 17.495 ( 0.000 0.000 0.000) 0.000 17.495 ( 0.000 0.000 0.000) 0.000 26.781 ( 0.000 0.000 0.000) 0.000 26.781 ( 0.000 0.000 0.000) 0.000 26.835 ( 0.000 0.000 0.000) 0.000 26.835 ( 0.000 0.000 0.000) 0.000 28.492 ( 0.000 0.000 0.000) 0.000 28.492 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 414 (126/150) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 0.000 4.989 -8.345) 9.723 0.973 ( 0.000 4.989 8.345) 9.723 1.061 ( 0.000 4.335 -8.542) 9.579 1.061 ( 0.000 4.335 8.542) 9.579 1.719 ( 0.000 1.885 -8.830) 9.029 1.719 ( 0.000 1.885 8.830) 9.029 2.392 ( 0.000 2.310 -3.703) 4.365 2.392 ( 0.000 2.310 3.703) 4.365 2.644 ( 0.000 -1.257 -2.317) 2.636 2.644 ( 0.000 -1.257 2.317) 2.636 2.990 ( 0.000 -2.572 -1.875) 3.183 2.990 ( 0.000 -2.572 1.875) 3.183 3.214 ( 0.000 -1.538 -3.298) 3.639 3.214 ( 0.000 -1.538 3.298) 3.639 3.501 ( 0.000 -0.094 -4.111) 4.113 3.501 ( 0.000 -0.094 4.111) 4.113 3.872 ( 0.000 -4.519 -2.703) 5.266 3.872 ( 0.000 -4.519 2.703) 5.266 13.766 ( 0.000 0.195 -0.295) 0.354 13.766 ( 0.000 0.195 0.295) 0.354 13.809 ( 0.000 0.558 -1.389) 1.497 13.809 ( 0.000 0.558 1.389) 1.497 17.535 ( 0.000 -0.528 -1.629) 1.712 17.535 ( 0.000 -0.528 1.629) 1.712 26.848 ( 0.000 2.841 -1.934) 3.437 26.848 ( 0.000 2.841 1.934) 3.437 27.325 ( 0.000 -0.289 -8.631) 8.635 27.325 ( 0.000 -0.289 8.631) 8.635 27.685 ( 0.000 0.898 -6.136) 6.202 27.685 ( 0.000 0.898 6.136) 6.202 ======================= Grid point 416 (127/150) ======================= q-point: ( 0.12 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 3.234 3.894 -6.833) 8.504 1.004 ( 3.234 3.894 6.833) 8.504 1.127 ( 5.913 3.765 -6.349) 9.457 1.127 ( 5.913 3.765 6.349) 9.457 1.764 ( 4.319 1.374 -6.996) 8.336 1.764 ( 4.319 1.374 6.996) 8.336 2.364 ( -2.571 2.149 -3.656) 4.959 2.364 ( -2.571 2.149 3.656) 4.959 2.572 ( -6.279 -0.137 -3.447) 7.164 2.572 ( -6.279 -0.137 3.447) 7.164 2.996 ( 0.421 -2.454 -2.537) 3.555 2.996 ( 0.421 -2.454 2.537) 3.555 3.258 ( 3.411 -2.218 -2.294) 4.671 3.258 ( 3.411 -2.218 2.294) 4.671 3.542 ( 3.731 -0.193 -4.286) 5.686 3.542 ( 3.731 -0.193 4.286) 5.686 3.878 ( 0.650 -4.598 -2.431) 5.242 3.878 ( 0.650 -4.598 2.431) 5.242 13.746 ( -1.210 0.395 -0.713) 1.459 13.746 ( -1.210 0.395 0.713) 1.459 13.834 ( 1.593 0.346 -0.929) 1.877 13.834 ( 1.593 0.346 0.929) 1.877 17.528 ( -0.699 -0.497 -1.363) 1.610 17.528 ( -0.699 -0.497 1.363) 1.610 26.841 ( -0.651 2.545 -1.681) 3.119 26.841 ( -0.651 2.545 1.681) 3.119 27.161 ( -10.762 2.055 -7.118) 13.065 27.161 ( -10.762 2.055 7.118) 13.065 27.898 ( 15.388 -1.858 -5.226) 16.357 27.898 ( 15.388 -1.858 5.226) 16.357 ======================= Grid point 418 (128/150) ======================= q-point: ( 0.25 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 5.555 2.675 -5.824) 8.481 1.093 ( 5.555 2.675 5.824) 8.481 1.261 ( 7.185 2.224 -3.752) 8.405 1.261 ( 7.185 2.224 3.752) 8.405 1.860 ( 4.546 -0.491 -3.306) 5.642 1.860 ( 4.546 -0.491 3.306) 5.642 2.314 ( -2.047 1.687 -3.342) 4.267 2.314 ( -2.047 1.687 3.342) 4.267 2.437 ( -6.773 1.852 -3.593) 7.887 2.437 ( -6.773 1.852 3.593) 7.887 3.000 ( 0.021 -2.179 -2.888) 3.618 3.000 ( 0.021 -2.179 2.888) 3.618 3.318 ( 2.470 -2.425 -1.160) 3.651 3.318 ( 2.470 -2.425 1.160) 3.651 3.616 ( 3.150 -0.544 -3.350) 4.630 3.616 ( 3.150 -0.544 3.350) 4.630 3.898 ( 1.363 -4.758 -2.300) 5.457 3.898 ( 1.363 -4.758 2.300) 5.457 13.731 ( -0.308 0.471 -0.683) 0.885 13.731 ( -0.308 0.471 0.683) 0.885 13.858 ( 0.799 0.276 -0.767) 1.142 13.858 ( 0.799 0.276 0.767) 1.142 17.511 ( -0.873 -0.430 -0.830) 1.279 17.511 ( -0.873 -0.430 0.830) 1.279 26.824 ( -1.035 1.677 -1.138) 2.276 26.824 ( -1.035 1.677 1.138) 2.276 26.988 ( -6.520 3.912 -5.176) 9.198 26.988 ( -6.520 3.912 5.176) 9.198 28.180 ( 12.430 -4.361 -5.184) 14.157 28.180 ( 12.430 -4.361 5.184) 14.157 ======================= Grid point 420 (129/150) ======================= q-point: ( 0.38 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 5.434 1.808 -4.289) 7.155 1.206 ( 5.434 1.808 4.289) 7.155 1.379 ( 4.082 1.387 -1.602) 4.599 1.379 ( 4.082 1.387 1.602) 4.599 1.922 ( 2.038 -2.838 -2.803) 4.479 1.922 ( 2.038 -2.838 2.803) 4.479 2.258 ( -4.659 -0.140 -2.398) 5.242 2.258 ( -4.659 -0.140 2.398) 5.242 2.358 ( -0.271 4.874 -1.346) 5.063 2.358 ( -0.271 4.874 1.346) 5.063 2.997 ( -0.245 -1.912 -1.876) 2.690 2.997 ( -0.245 -1.912 1.876) 2.690 3.353 ( 1.101 -2.111 -0.527) 2.438 3.353 ( 1.101 -2.111 0.527) 2.438 3.657 ( 1.143 -0.746 -1.653) 2.144 3.657 ( 1.143 -0.746 1.653) 2.144 3.923 ( 1.006 -4.814 -2.282) 5.422 3.923 ( 1.006 -4.814 2.282) 5.422 13.731 ( 0.222 0.464 -0.386) 0.643 13.731 ( 0.222 0.464 0.386) 0.643 13.866 ( 0.097 0.329 -0.587) 0.680 13.866 ( 0.097 0.329 0.587) 0.680 17.497 ( -0.552 -0.368 -0.373) 0.761 17.497 ( -0.552 -0.368 0.373) 0.761 26.804 ( -0.871 0.644 -1.007) 1.479 26.804 ( -0.871 0.644 1.007) 1.479 26.903 ( -2.519 5.020 -2.746) 6.252 26.903 ( -2.519 5.020 2.746) 6.252 28.366 ( 6.409 -5.735 -3.966) 9.470 28.366 ( 6.409 -5.735 3.966) 9.470 ======================= Grid point 422 (130/150) ======================= q-point: (-0.50 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 0.000 1.331 -2.178) 2.553 1.270 ( 0.000 1.331 2.178) 2.553 1.413 ( 0.000 1.420 -0.825) 1.642 1.413 ( 0.000 1.420 0.825) 1.642 1.947 ( 0.000 -4.278 -2.322) 4.868 1.947 ( 0.000 -4.278 2.322) 4.868 2.195 ( 0.000 1.002 -1.258) 1.608 2.195 ( 0.000 1.002 1.258) 1.608 2.366 ( 0.000 4.490 -0.382) 4.506 2.366 ( 0.000 4.490 0.382) 4.506 2.994 ( 0.000 -1.772 -0.258) 1.791 2.994 ( 0.000 -1.772 0.258) 1.791 3.363 ( 0.000 -1.940 -0.229) 1.953 3.363 ( 0.000 -1.940 0.229) 1.953 3.667 ( 0.000 -0.785 -0.804) 1.124 3.667 ( 0.000 -0.785 0.804) 1.124 3.933 ( 0.000 -4.816 -1.921) 5.184 3.933 ( 0.000 -4.816 1.921) 5.184 13.735 ( 0.000 0.451 -0.152) 0.476 13.735 ( 0.000 0.451 0.152) 0.476 13.866 ( 0.000 0.371 -0.429) 0.568 13.866 ( 0.000 0.371 0.429) 0.568 17.491 ( 0.000 -0.343 -0.109) 0.360 17.491 ( 0.000 -0.343 0.109) 0.360 26.795 ( 0.000 0.270 -0.302) 0.405 26.795 ( 0.000 0.270 0.302) 0.405 26.880 ( 0.000 5.326 -1.741) 5.604 26.880 ( 0.000 5.326 1.741) 5.604 28.428 ( 0.000 -6.155 -2.762) 6.747 28.428 ( 0.000 -6.155 2.762) 6.747 ======================= Grid point 432 (131/150) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 0.000 7.745 -6.839) 10.333 1.104 ( 0.000 7.745 6.839) 10.333 1.175 ( 0.000 6.643 -8.488) 10.779 1.175 ( 0.000 6.643 8.488) 10.779 1.769 ( 0.000 2.940 -5.372) 6.124 1.769 ( 0.000 2.940 5.372) 6.124 2.449 ( 0.000 3.010 -6.189) 6.882 2.449 ( 0.000 3.010 6.189) 6.882 2.609 ( 0.000 -2.150 -2.281) 3.135 2.609 ( 0.000 -2.150 2.281) 3.135 2.942 ( 0.000 -1.587 -3.291) 3.653 2.942 ( 0.000 -1.587 3.291) 3.653 3.172 ( 0.000 -2.653 -3.232) 4.181 3.172 ( 0.000 -2.653 3.232) 4.181 3.498 ( 0.000 -0.200 -5.545) 5.549 3.498 ( 0.000 -0.200 5.545) 5.549 3.755 ( 0.000 -6.743 -3.839) 7.759 3.755 ( 0.000 -6.743 3.839) 7.759 13.772 ( 0.000 0.319 -0.291) 0.431 13.772 ( 0.000 0.319 0.291) 0.431 13.821 ( 0.000 0.485 -1.705) 1.772 13.821 ( 0.000 0.485 1.705) 1.772 17.519 ( 0.000 -1.029 -1.153) 1.546 17.519 ( 0.000 -1.029 1.153) 1.546 26.906 ( 0.000 2.465 -1.675) 2.980 26.906 ( 0.000 2.465 1.675) 2.980 27.317 ( 0.000 -0.474 -8.889) 8.902 27.317 ( 0.000 -0.474 8.889) 8.902 27.720 ( 0.000 2.737 -9.264) 9.660 27.720 ( 0.000 2.737 9.264) 9.660 ======================= Grid point 434 (132/150) ======================= q-point: ( 0.12 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 1.322 6.426 -5.951) 8.857 1.110 ( 1.322 6.426 5.951) 8.857 1.226 ( 4.215 5.726 -7.044) 10.009 1.226 ( 4.215 5.726 7.044) 10.009 1.801 ( 2.787 2.097 -4.254) 5.501 1.801 ( 2.787 2.097 4.254) 5.501 2.409 ( -3.440 1.772 -5.094) 6.397 2.409 ( -3.440 1.772 5.094) 6.397 2.581 ( -2.929 1.380 -3.031) 4.435 2.581 ( -2.929 1.380 3.031) 4.435 2.940 ( 0.124 -2.559 -1.916) 3.199 2.940 ( 0.124 -2.559 1.916) 3.199 3.202 ( 2.585 -3.212 -2.631) 4.891 3.202 ( 2.585 -3.212 2.631) 4.891 3.534 ( 3.247 -0.565 -5.138) 6.104 3.534 ( 3.247 -0.565 5.138) 6.104 3.759 ( 0.481 -6.807 -3.599) 7.715 3.759 ( 0.481 -6.807 3.599) 7.715 13.757 ( -0.966 0.612 -0.613) 1.297 13.757 ( -0.966 0.612 0.613) 1.297 13.840 ( 1.404 0.263 -1.388) 1.992 13.840 ( 1.404 0.263 1.388) 1.992 17.513 ( -0.607 -0.961 -0.962) 1.489 17.513 ( -0.607 -0.961 0.962) 1.489 26.887 ( -1.850 1.589 -1.121) 2.684 26.887 ( -1.850 1.589 1.121) 2.684 27.223 ( -6.717 3.928 -7.135) 10.558 27.223 ( -6.717 3.928 7.135) 10.558 27.858 ( 10.874 -1.786 -7.834) 13.520 27.858 ( 10.874 -1.786 7.834) 13.520 ======================= Grid point 436 (133/150) ======================= q-point: ( 0.25 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 4.131 4.404 -5.696) 8.301 1.165 ( 4.131 4.404 5.696) 8.301 1.320 ( 5.203 3.436 -5.335) 8.207 1.320 ( 5.203 3.436 5.335) 8.207 1.850 ( 1.502 -0.591 -3.210) 3.593 1.850 ( 1.502 -0.591 3.210) 3.593 2.339 ( -3.529 0.650 -3.391) 4.937 2.339 ( -3.529 0.650 3.391) 4.937 2.511 ( -3.293 5.560 -1.777) 6.702 2.511 ( -3.293 5.560 1.777) 6.702 2.947 ( 0.450 -2.797 -1.673) 3.290 2.947 ( 0.450 -2.797 1.673) 3.290 3.255 ( 2.495 -3.740 -1.814) 4.848 3.255 ( 2.495 -3.740 1.814) 4.848 3.598 ( 2.741 -1.211 -3.664) 4.733 3.598 ( 2.741 -1.211 3.664) 4.733 3.775 ( 1.114 -7.078 -3.494) 7.971 3.775 ( 1.114 -7.078 3.494) 7.971 13.744 ( -0.256 0.812 -0.653) 1.073 13.744 ( -0.256 0.812 0.653) 1.073 13.864 ( 0.871 0.256 -1.197) 1.502 13.864 ( 0.871 0.256 1.197) 1.502 17.499 ( -0.761 -0.815 -0.587) 1.260 17.499 ( -0.761 -0.815 0.587) 1.260 26.842 ( -2.428 0.144 -1.078) 2.660 26.842 ( -2.428 0.144 1.078) 2.660 27.112 ( -4.340 7.809 -4.764) 10.125 27.112 ( -4.340 7.809 4.764) 10.125 28.067 ( 9.591 -6.433 -6.584) 13.294 28.067 ( 9.591 -6.433 6.584) 13.294 ======================= Grid point 438 (134/150) ======================= q-point: ( 0.38 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 4.468 3.010 -4.625) 7.100 1.255 ( 4.468 3.010 4.625) 7.100 1.413 ( 3.663 1.805 -2.836) 4.972 1.413 ( 3.663 1.805 2.836) 4.972 1.852 ( -0.855 -4.007 -3.199) 5.198 1.852 ( -0.855 -4.007 3.199) 5.198 2.268 ( -3.507 1.039 -3.087) 4.786 2.268 ( -3.507 1.039 3.087) 4.786 2.478 ( -0.213 6.963 -0.776) 7.009 2.478 ( -0.213 6.963 0.776) 7.009 2.954 ( 0.225 -2.130 -1.065) 2.392 2.954 ( 0.225 -2.130 1.065) 2.392 3.293 ( 1.343 -3.737 -1.067) 4.112 3.293 ( 1.343 -3.737 1.067) 4.112 3.634 ( 1.064 -1.464 -2.168) 2.824 3.634 ( 1.064 -1.464 2.168) 2.824 3.796 ( 0.874 -7.403 -3.531) 8.248 3.796 ( 0.874 -7.403 3.531) 8.248 13.745 ( 0.186 0.817 -0.412) 0.933 13.745 ( 0.186 0.817 0.412) 0.933 13.874 ( 0.245 0.470 -0.870) 1.019 13.874 ( 0.245 0.470 0.870) 1.019 17.486 ( -0.479 -0.689 -0.305) 0.893 17.486 ( -0.479 -0.689 0.305) 0.893 26.803 ( -1.466 -0.543 -1.027) 1.870 26.803 ( -1.466 -0.543 1.027) 1.870 27.052 ( -1.918 9.103 -3.281) 9.864 27.052 ( -1.918 9.103 3.281) 9.864 28.213 ( 5.116 -9.025 -5.399) 11.695 28.213 ( 5.116 -9.025 5.399) 11.695 ======================= Grid point 440 (135/150) ======================= q-point: (-0.50 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.000 2.351 -2.772) 3.635 1.307 ( 0.000 2.351 2.772) 3.635 1.448 ( 0.000 1.853 -0.603) 1.949 1.448 ( 0.000 1.853 0.603) 1.949 1.840 ( 0.000 -6.144 -2.773) 6.741 1.840 ( 0.000 -6.144 2.773) 6.741 2.228 ( 0.000 2.113 -2.187) 3.041 2.228 ( 0.000 2.113 2.187) 3.041 2.480 ( 0.000 6.689 -0.249) 6.694 2.480 ( 0.000 6.689 0.249) 6.694 2.956 ( 0.000 -1.754 -0.377) 1.794 2.956 ( 0.000 -1.754 0.377) 1.794 3.306 ( 0.000 -3.659 -0.640) 3.714 3.306 ( 0.000 -3.659 0.640) 3.714 3.644 ( 0.000 -1.474 -1.496) 2.100 3.644 ( 0.000 -1.474 1.496) 2.100 3.805 ( 0.000 -7.544 -3.217) 8.202 3.805 ( 0.000 -7.544 3.217) 8.202 13.747 ( 0.000 0.780 -0.204) 0.807 13.747 ( 0.000 0.780 0.204) 0.807 13.876 ( 0.000 0.604 -0.578) 0.836 13.876 ( 0.000 0.604 0.578) 0.836 17.481 ( 0.000 -0.641 -0.204) 0.673 17.481 ( 0.000 -0.641 0.204) 0.673 26.788 ( 0.000 -0.704 -0.007) 0.704 26.788 ( 0.000 -0.704 0.007) 0.704 27.034 ( 0.000 9.308 -2.898) 9.749 27.034 ( 0.000 9.308 2.898) 9.749 28.263 ( 0.000 -9.837 -4.763) 10.929 28.263 ( 0.000 -9.837 4.763) 10.929 ======================= Grid point 450 (136/150) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 0.000 7.866 -5.205) 9.433 1.264 ( 0.000 7.866 5.205) 9.433 1.308 ( 0.000 6.245 -8.660) 10.677 1.308 ( 0.000 6.245 8.660) 10.677 1.829 ( 0.000 2.851 -1.941) 3.449 1.829 ( 0.000 2.851 1.941) 3.449 2.497 ( 0.000 1.473 -7.556) 7.698 2.497 ( 0.000 1.473 7.556) 7.699 2.563 ( 0.000 -2.285 -2.197) 3.170 2.563 ( 0.000 -2.285 2.197) 3.170 2.942 ( 0.000 1.528 -5.629) 5.833 2.942 ( 0.000 1.528 5.629) 5.833 3.112 ( 0.000 -3.197 -2.978) 4.369 3.112 ( 0.000 -3.197 2.978) 4.369 3.493 ( 0.000 -0.193 -6.663) 6.666 3.493 ( 0.000 -0.193 6.663) 6.666 3.622 ( 0.000 -6.091 -3.411) 6.981 3.622 ( 0.000 -6.091 3.411) 6.981 13.778 ( 0.000 0.334 -0.303) 0.451 13.778 ( 0.000 0.334 0.303) 0.451 13.827 ( 0.000 0.102 -1.631) 1.635 13.827 ( 0.000 0.102 1.631) 1.635 17.496 ( 0.000 -1.264 -0.752) 1.471 17.496 ( 0.000 -1.264 0.752) 1.471 26.934 ( 0.000 0.342 -1.513) 1.551 26.934 ( 0.000 0.342 1.513) 1.551 27.307 ( 0.000 -0.498 -9.236) 9.249 27.307 ( 0.000 -0.498 9.236) 9.249 27.793 ( 0.000 4.249 -9.799) 10.680 27.793 ( 0.000 4.249 9.799) 10.680 ======================= Grid point 452 (137/150) ======================= q-point: ( 0.12 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -0.513 7.225 -4.777) 8.677 1.249 ( -0.513 7.225 4.777) 8.677 1.338 ( 2.262 5.142 -7.229) 9.155 1.338 ( 2.262 5.142 7.229) 9.155 1.840 ( 0.710 1.682 -2.047) 2.743 1.840 ( 0.710 1.682 2.047) 2.743 2.424 ( -4.498 -0.018 -4.690) 6.499 2.424 ( -4.498 -0.018 4.690) 6.499 2.617 ( 2.448 1.478 -3.565) 4.570 2.617 ( 2.448 1.478 3.566) 4.570 2.917 ( -1.607 0.669 -4.483) 4.809 2.917 ( -1.607 0.669 4.483) 4.809 3.134 ( 1.876 -3.498 -2.627) 4.760 3.134 ( 1.876 -3.498 2.627) 4.760 3.521 ( 2.419 -0.754 -5.568) 6.117 3.521 ( 2.419 -0.754 5.568) 6.117 3.625 ( 0.358 -6.119 -3.153) 6.893 3.625 ( 0.358 -6.119 3.153) 6.893 13.769 ( -0.608 0.612 -0.471) 0.982 13.769 ( -0.608 0.612 0.471) 0.982 13.843 ( 1.274 -0.024 -1.446) 1.927 13.843 ( 1.274 -0.024 1.446) 1.927 17.491 ( -0.456 -1.176 -0.633) 1.411 17.491 ( -0.456 -1.176 0.633) 1.411 26.901 ( -3.012 -0.100 -1.476) 3.356 26.901 ( -3.012 -0.100 1.476) 3.356 27.295 ( -1.141 2.751 -7.570) 8.135 27.295 ( -1.141 2.751 7.570) 8.135 27.843 ( 4.601 0.523 -8.966) 10.092 27.843 ( 4.601 0.523 8.966) 10.092 ======================= Grid point 454 (138/150) ======================= q-point: ( 0.25 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 2.042 5.224 -4.780) 7.370 1.263 ( 2.042 5.224 4.780) 7.370 1.388 ( 2.827 3.094 -5.945) 7.274 1.388 ( 2.827 3.094 5.945) 7.274 1.833 ( -1.912 -1.261 -2.528) 3.411 1.833 ( -1.912 -1.261 2.528) 3.411 2.348 ( -3.234 0.487 -3.956) 5.133 2.348 ( -3.234 0.487 3.956) 5.133 2.632 ( -0.467 5.619 -2.908) 6.345 2.632 ( -0.467 5.619 2.908) 6.345 2.907 ( 0.531 -0.757 -2.823) 2.970 2.907 ( 0.531 -0.757 2.823) 2.970 3.175 ( 2.106 -4.098 -2.135) 5.078 3.175 ( 2.106 -4.098 2.135) 5.078 3.568 ( 1.986 -1.938 -3.485) 4.454 3.568 ( 1.986 -1.938 3.485) 4.454 3.637 ( 0.886 -6.068 -3.914) 7.275 3.637 ( 0.886 -6.068 3.914) 7.275 13.761 ( -0.144 0.864 -0.522) 1.020 13.761 ( -0.144 0.864 0.522) 1.020 13.867 ( 1.099 0.094 -1.244) 1.662 13.867 ( 1.099 0.094 1.244) 1.662 17.480 ( -0.580 -0.986 -0.408) 1.214 17.480 ( -0.580 -0.986 0.408) 1.214 26.837 ( -3.101 -0.556 -1.750) 3.604 26.837 ( -3.101 -0.556 1.750) 3.604 27.266 ( -1.709 6.845 -5.461) 8.921 27.266 ( -1.709 6.845 5.461) 8.921 27.945 ( 5.234 -5.225 -7.456) 10.502 27.945 ( 5.234 -5.225 7.456) 10.502 ======================= Grid point 456 (139/150) ======================= q-point: ( 0.38 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 3.182 3.212 -3.965) 6.013 1.320 ( 3.182 3.212 3.965) 6.013 1.446 ( 2.931 1.465 -4.043) 5.204 1.446 ( 2.931 1.465 4.043) 5.204 1.767 ( -4.168 -4.295 -2.684) 6.559 1.767 ( -4.168 -4.295 2.684) 6.559 2.295 ( -2.091 1.608 -3.258) 4.192 2.295 ( -2.091 1.608 3.258) 4.192 2.623 ( -0.260 6.994 -1.681) 7.198 2.623 ( -0.260 6.994 1.681) 7.198 2.924 ( 0.915 -0.596 -1.448) 1.814 2.924 ( 0.915 -0.596 1.448) 1.814 3.210 ( 1.356 -4.356 -1.494) 4.801 3.210 ( 1.356 -4.356 1.494) 4.801 3.592 ( 0.611 -3.512 -2.647) 4.440 3.592 ( 0.611 -3.512 2.647) 4.440 3.656 ( 0.841 -5.357 -4.186) 6.850 3.656 ( 0.841 -5.357 4.186) 6.850 13.762 ( 0.134 0.886 -0.342) 0.959 13.762 ( 0.134 0.886 0.342) 0.959 13.883 ( 0.549 0.448 -0.837) 1.097 13.883 ( 0.549 0.448 0.837) 1.097 17.471 ( -0.369 -0.823 -0.273) 0.942 17.471 ( -0.369 -0.823 0.273) 0.942 26.789 ( -1.707 -0.775 -1.198) 2.225 26.789 ( -1.707 -0.775 1.198) 2.225 27.236 ( -1.213 8.653 -4.277) 9.728 27.236 ( -1.213 8.653 4.277) 9.728 28.029 ( 3.088 -8.787 -6.203) 11.190 28.029 ( 3.088 -8.787 6.203) 11.190 ======================= Grid point 458 (140/150) ======================= q-point: (-0.50 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 0.000 2.305 -1.705) 2.867 1.357 ( 0.000 2.305 1.705) 2.867 1.483 ( 0.000 1.706 -0.506) 1.780 1.483 ( 0.000 1.706 0.506) 1.780 1.713 ( 0.000 -6.322 -1.718) 6.552 1.713 ( -0.000 -6.322 1.718) 6.552 2.273 ( 0.000 2.304 -2.305) 3.259 2.273 ( 0.000 2.304 2.305) 3.259 2.621 ( 0.000 6.964 -1.314) 7.087 2.621 ( 0.000 6.964 1.314) 7.087 2.934 ( 0.000 -0.287 -0.663) 0.722 2.934 ( 0.000 -0.287 0.663) 0.722 3.224 ( 0.000 -4.347 -1.057) 4.474 3.224 ( 0.000 -4.347 1.057) 4.474 3.598 ( 0.000 -4.259 -1.233) 4.434 3.598 ( 0.000 -4.259 1.233) 4.434 3.665 ( 0.000 -4.926 -2.868) 5.700 3.665 ( 0.000 -4.926 2.868) 5.700 13.764 ( 0.000 0.848 -0.155) 0.862 13.764 ( 0.000 0.848 0.155) 0.862 13.889 ( 0.000 0.644 -0.458) 0.790 13.889 ( 0.000 0.644 0.458) 0.790 17.467 ( 0.000 -0.762 -0.242) 0.799 17.467 ( 0.000 -0.762 0.242) 0.799 26.772 ( 0.000 -0.853 -0.209) 0.878 26.772 ( 0.000 -0.853 0.209) 0.878 27.223 ( 0.000 9.080 -3.883) 9.876 27.223 ( 0.000 9.080 3.883) 9.876 28.060 ( 0.000 -9.918 -5.701) 11.440 28.060 ( 0.000 -9.918 5.701) 11.440 ======================= Grid point 468 (141/150) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 0.000 5.775 -3.715) 6.867 1.404 ( 0.000 5.775 3.715) 6.867 1.412 ( 0.000 3.993 -7.426) 8.431 1.412 ( 0.000 3.993 7.426) 8.431 1.880 ( 0.000 2.205 -2.150) 3.079 1.880 ( 0.000 2.205 2.150) 3.079 2.509 ( 0.000 -0.074 -7.822) 7.823 2.509 ( 0.000 -0.074 7.822) 7.823 2.523 ( 0.000 -1.573 -2.153) 2.666 2.523 ( 0.000 -1.573 2.153) 2.666 2.981 ( 0.000 1.704 -7.534) 7.724 2.981 ( 0.000 1.704 7.534) 7.724 3.050 ( 0.000 -2.845 -2.539) 3.813 3.050 ( 0.000 -2.845 2.539) 3.813 3.490 ( 0.000 -0.093 -7.365) 7.366 3.490 ( 0.000 -0.093 7.365) 7.366 3.529 ( 0.000 -2.902 -1.918) 3.478 3.529 ( 0.000 -2.902 1.918) 3.478 13.784 ( 0.000 0.247 -0.332) 0.414 13.784 ( 0.000 0.247 0.332) 0.414 13.826 ( 0.000 -0.123 -1.407) 1.413 13.826 ( 0.000 -0.123 1.407) 1.413 17.472 ( 0.000 -1.036 -0.572) 1.184 17.472 ( 0.000 -1.036 0.572) 1.184 26.927 ( 0.000 -0.755 -1.644) 1.809 26.927 ( 0.000 -0.755 1.644) 1.809 27.298 ( 0.000 -0.369 -9.563) 9.570 27.298 ( 0.000 -0.369 9.563) 9.570 27.876 ( 0.000 3.736 -8.359) 9.156 27.876 ( 0.000 3.736 8.359) 9.156 ======================= Grid point 470 (142/150) ======================= q-point: ( 0.12 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -1.514 5.753 -3.756) 7.035 1.383 ( -1.514 5.753 3.756) 7.035 1.421 ( 0.688 3.177 -6.692) 7.440 1.421 ( 0.688 3.177 6.692) 7.440 1.864 ( -1.817 0.758 -2.172) 2.931 1.864 ( -1.817 0.758 2.172) 2.931 2.421 ( -3.934 -0.142 -4.566) 6.028 2.421 ( -3.934 -0.142 4.566) 6.028 2.626 ( 5.169 -0.395 -4.210) 6.679 2.626 ( 5.169 -0.395 4.210) 6.679 2.952 ( -2.038 1.888 -6.581) 7.143 2.952 ( -2.038 1.888 6.581) 7.143 3.070 ( 1.492 -2.650 -2.103) 3.697 3.070 ( 1.492 -2.650 2.103) 3.697 3.501 ( 0.665 -1.410 -3.490) 3.823 3.501 ( 0.665 -1.410 3.490) 3.823 3.536 ( 0.909 -2.326 -2.599) 3.604 3.536 ( 0.909 -2.326 2.599) 3.604 13.780 ( -0.288 0.427 -0.398) 0.650 13.780 ( -0.288 0.427 0.398) 0.650 13.840 ( 1.258 -0.157 -1.293) 1.811 13.840 ( 1.258 -0.157 1.293) 1.811 17.469 ( -0.300 -0.964 -0.497) 1.125 17.469 ( -0.300 -0.964 0.497) 1.125 26.891 ( -3.197 -0.684 -2.038) 3.852 26.891 ( -3.197 -0.684 2.038) 3.852 27.326 ( 2.297 0.529 -8.171) 8.504 27.326 ( 2.297 0.529 8.171) 8.504 27.873 ( -0.161 2.134 -7.805) 8.093 27.873 ( -0.161 2.134 7.805) 8.093 ======================= Grid point 472 (143/150) ======================= q-point: ( 0.25 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -0.449 4.116 -3.786) 5.611 1.360 ( -0.449 4.116 3.786) 5.611 1.440 ( 1.238 2.153 -5.815) 6.323 1.440 ( 1.238 2.153 5.815) 6.323 1.800 ( -4.717 -1.799 -2.083) 5.461 1.800 ( -4.717 -1.799 2.083) 5.461 2.362 ( -2.254 0.816 -4.152) 4.795 2.362 ( -2.254 0.816 4.152) 4.795 2.704 ( 2.629 1.519 -3.374) 4.539 2.704 ( 2.629 1.519 3.374) 4.539 2.926 ( -0.328 2.109 -4.973) 5.412 2.926 ( -0.328 2.109 4.973) 5.412 3.101 ( 1.620 -2.985 -1.864) 3.874 3.101 ( 1.620 -2.985 1.864) 3.874 3.503 ( -0.424 -3.829 -2.565) 4.629 3.503 ( -0.424 -3.829 2.565) 4.629 3.569 ( 2.088 -1.272 -4.716) 5.312 3.569 ( 2.088 -1.272 4.716) 5.312 13.777 ( -0.022 0.613 -0.411) 0.738 13.777 ( -0.022 0.613 0.411) 0.738 13.868 ( 1.409 0.010 -1.084) 1.778 13.868 ( 1.409 0.010 1.084) 1.778 17.462 ( -0.389 -0.804 -0.345) 0.957 17.462 ( -0.389 -0.804 0.345) 0.957 26.824 ( -3.212 -0.606 -2.152) 3.914 26.824 ( -3.212 -0.606 2.152) 3.914 27.365 ( 1.306 2.896 -6.146) 6.919 27.365 ( 1.306 2.896 6.146) 6.919 27.874 ( 0.314 -1.793 -6.623) 6.868 27.874 ( 0.314 -1.793 6.623) 6.868 ======================= Grid point 474 (144/150) ======================= q-point: ( 0.38 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 1.050 1.452 -2.835) 3.354 1.369 ( 1.050 1.452 2.835) 3.354 1.473 ( 2.225 1.130 -4.242) 4.922 1.473 ( 2.225 1.130 4.242) 4.922 1.691 ( -5.945 -2.970 -2.145) 6.983 1.691 ( -5.945 -2.970 2.145) 6.983 2.327 ( -1.273 1.458 -3.062) 3.622 2.327 ( -1.273 1.458 3.062) 3.622 2.732 ( 0.596 3.606 -2.411) 4.378 2.732 ( 0.596 3.606 2.411) 4.378 2.936 ( 0.885 1.515 -2.579) 3.120 2.936 ( 0.885 1.515 2.579) 3.120 3.130 ( 1.286 -3.258 -1.436) 3.785 3.130 ( 1.286 -3.258 1.436) 3.785 3.490 ( -0.694 -5.084 -1.742) 5.419 3.490 ( -0.694 -5.084 1.742) 5.419 3.605 ( 1.443 -1.023 -2.531) 3.088 3.605 ( 1.443 -1.023 2.531) 3.088 13.778 ( 0.103 0.648 -0.266) 0.708 13.778 ( 0.103 0.648 0.266) 0.708 13.891 ( 0.887 0.327 -0.667) 1.157 13.891 ( 0.887 0.327 0.667) 1.157 17.455 ( -0.251 -0.664 -0.231) 0.747 17.455 ( -0.251 -0.664 0.231) 0.747 26.774 ( -1.802 -0.627 -1.354) 2.340 26.774 ( -1.802 -0.627 1.354) 2.340 27.377 ( 0.092 5.100 -4.704) 6.939 27.377 ( 0.092 5.100 4.704) 6.939 27.884 ( 0.523 -5.397 -5.663) 7.840 27.884 ( 0.523 -5.397 5.663) 7.840 ======================= Grid point 476 (145/150) ======================= q-point: (-0.50 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 0.000 0.149 -0.141) 0.205 1.383 ( 0.000 0.149 0.141) 0.205 1.513 ( 0.000 0.559 -1.728) 1.816 1.513 ( 0.000 0.559 1.728) 1.816 1.609 ( -0.000 -3.055 -0.290) 3.068 1.609 ( -0.000 -3.055 0.290) 3.068 2.314 ( 0.000 1.695 -1.781) 2.459 2.314 ( 0.000 1.695 1.781) 2.459 2.737 ( 0.000 4.241 -1.846) 4.625 2.737 ( 0.000 4.241 1.846) 4.625 2.946 ( 0.000 1.274 -0.731) 1.469 2.946 ( 0.000 1.274 0.731) 1.469 3.144 ( 0.000 -3.265 -0.947) 3.400 3.144 ( 0.000 -3.265 0.947) 3.400 3.482 ( 0.000 -5.584 -0.739) 5.632 3.482 ( 0.000 -5.584 0.739) 5.632 3.620 ( 0.000 -0.899 -0.259) 0.935 3.620 ( 0.000 -0.899 0.259) 0.935 13.779 ( 0.000 0.636 -0.074) 0.640 13.779 ( 0.000 0.636 0.074) 0.640 13.900 ( 0.000 0.486 -0.252) 0.547 13.900 ( 0.000 0.486 0.252) 0.547 17.453 ( 0.000 -0.611 -0.195) 0.642 17.453 ( 0.000 -0.611 0.195) 0.642 26.756 ( 0.000 -0.657 -0.246) 0.701 26.756 ( 0.000 -0.657 0.246) 0.701 27.376 ( 0.000 5.869 -4.091) 7.154 27.376 ( 0.000 5.869 4.091) 7.154 27.890 ( 0.000 -6.710 -5.315) 8.560 27.890 ( 0.000 -6.710 5.315) 8.560 ======================= Grid point 486 (146/150) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 0.000 1.281 -5.121) 5.278 1.464 ( 0.000 1.281 5.121) 5.278 1.484 ( 0.000 2.117 -2.611) 3.361 1.484 ( 0.000 2.117 2.611) 3.361 1.912 ( 0.000 0.941 -2.474) 2.647 1.912 ( 0.000 0.941 2.474) 2.647 2.502 ( 0.000 -0.506 -2.199) 2.257 2.502 ( 0.000 -0.506 2.199) 2.257 2.503 ( 0.000 -0.269 -7.614) 7.619 2.503 ( 0.000 -0.269 7.614) 7.619 2.999 ( 0.000 0.247 -8.518) 8.521 2.999 ( 0.000 0.247 8.518) 8.521 3.008 ( 0.000 -1.196 -2.043) 2.367 3.008 ( 0.000 -1.196 2.043) 2.367 3.489 ( 0.000 -0.019 -7.696) 7.696 3.489 ( 0.000 -0.019 7.696) 7.696 3.501 ( 0.000 -0.360 -1.008) 1.070 3.501 ( 0.000 -0.360 1.008) 1.070 13.788 ( 0.000 0.090 -0.357) 0.368 13.788 ( 0.000 0.090 0.357) 0.368 13.824 ( 0.000 -0.080 -1.251) 1.253 13.824 ( 0.000 -0.080 1.251) 1.253 17.457 ( 0.000 -0.398 -0.528) 0.661 17.457 ( 0.000 -0.398 0.528) 0.661 26.914 ( 0.000 -0.432 -1.865) 1.914 26.914 ( 0.000 -0.432 1.865) 1.914 27.293 ( 0.000 -0.135 -9.761) 9.762 27.293 ( 0.000 -0.135 9.761) 9.762 27.930 ( 0.000 1.452 -6.916) 7.067 27.930 ( 0.000 1.452 6.916) 7.067 ======================= Grid point 488 (147/150) ======================= q-point: ( 0.12 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -1.474 1.247 -3.395) 3.906 1.455 ( -1.474 1.247 3.395) 3.906 1.473 ( -0.402 1.986 -3.777) 4.286 1.473 ( -0.402 1.986 3.777) 4.286 1.873 ( -3.920 0.173 -2.208) 4.503 1.873 ( -3.920 0.173 2.208) 4.503 2.419 ( -3.107 -0.006 -4.821) 5.735 2.419 ( -3.107 -0.006 4.821) 5.735 2.616 ( 5.825 -0.322 -4.228) 7.205 2.616 ( 5.825 -0.322 4.228) 7.205 2.968 ( -1.434 -0.124 -6.682) 6.836 2.968 ( -1.434 -0.124 6.682) 6.836 3.039 ( 1.629 -0.498 -2.566) 3.080 3.039 ( 1.629 -0.498 2.566) 3.080 3.479 ( -1.059 -0.465 -2.372) 2.639 3.479 ( -1.059 -0.465 2.372) 2.639 3.517 ( 1.523 -0.283 -5.260) 5.483 3.517 ( 1.523 -0.283 5.260) 5.483 13.786 ( -0.119 0.147 -0.403) 0.445 13.786 ( -0.119 0.147 0.403) 0.445 13.838 ( 1.298 -0.077 -1.152) 1.737 13.838 ( 1.298 -0.077 1.152) 1.737 17.455 ( -0.202 -0.371 -0.467) 0.630 17.455 ( -0.202 -0.371 0.467) 0.630 26.879 ( -3.034 -0.347 -2.316) 3.833 26.879 ( -3.034 -0.347 2.316) 3.833 27.328 ( 3.113 -0.072 -8.485) 9.038 27.328 ( 3.113 -0.072 8.485) 9.038 27.909 ( -1.977 1.080 -6.204) 6.600 27.909 ( -1.977 1.080 6.204) 6.600 ======================= Grid point 490 (148/150) ======================= q-point: ( 0.25 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -2.148 1.252 -2.641) 3.627 1.415 ( -2.148 1.252 2.641) 3.627 1.474 ( 0.268 1.052 -4.019) 4.163 1.474 ( 0.268 1.052 4.019) 4.163 1.771 ( -6.001 -0.849 -1.590) 6.265 1.771 ( -6.001 -0.849 1.590) 6.265 2.375 ( -1.678 0.407 -4.296) 4.630 2.375 ( -1.678 0.407 4.296) 4.630 2.716 ( 4.126 0.147 -2.893) 5.041 2.716 ( 4.126 0.147 2.893) 5.041 2.952 ( -0.157 0.249 -6.051) 6.058 2.952 ( -0.157 0.249 6.051) 6.058 3.068 ( 1.365 -0.412 -1.055) 1.774 3.068 ( 1.365 -0.412 1.055) 1.774 3.451 ( -1.664 -1.223 -1.655) 2.647 3.451 ( -1.664 -1.223 1.655) 2.647 3.555 ( 2.196 -0.276 -4.301) 4.837 3.555 ( 2.196 -0.276 4.301) 4.837 13.785 ( 0.055 0.211 -0.390) 0.446 13.785 ( 0.055 0.211 0.390) 0.446 13.868 ( 1.627 0.001 -0.933) 1.876 13.868 ( 1.627 0.001 0.933) 1.876 17.450 ( -0.266 -0.309 -0.324) 0.521 17.450 ( -0.266 -0.309 0.324) 0.521 26.815 ( -3.155 -0.257 -2.348) 3.941 26.815 ( -3.155 -0.257 2.348) 3.941 27.392 ( 3.008 0.374 -6.202) 6.903 27.392 ( 3.008 0.374 6.202) 6.903 27.862 ( -2.587 0.011 -4.464) 5.160 27.862 ( -2.587 0.011 4.464) 5.160 ======================= Grid point 492 (149/150) ======================= q-point: ( 0.38 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -1.002 0.198 -1.771) 2.045 1.383 ( -1.002 0.198 1.771) 2.045 1.482 ( 0.601 -0.058 -2.639) 2.708 1.482 ( 0.601 -0.058 2.639) 2.708 1.659 ( -4.951 -0.468 -0.952) 5.064 1.659 ( -4.951 -0.468 0.952) 5.064 2.348 ( -1.034 0.578 -2.763) 3.006 2.348 ( -1.034 0.578 2.763) 3.006 2.773 ( 1.795 0.890 -1.554) 2.536 2.773 ( 1.795 0.890 1.554) 2.536 2.957 ( 0.502 0.283 -3.570) 3.616 2.957 ( 0.502 0.283 3.570) 3.616 3.093 ( 1.153 -0.526 -0.661) 1.430 3.093 ( 1.153 -0.526 0.661) 1.430 3.419 ( -1.441 -1.842 -1.216) 2.636 3.419 ( -1.441 -1.842 1.216) 2.636 3.594 ( 1.572 -0.225 -2.077) 2.615 3.594 ( 1.572 -0.225 2.077) 2.615 13.787 ( 0.105 0.232 -0.250) 0.357 13.787 ( 0.105 0.232 0.250) 0.357 13.896 ( 1.093 0.122 -0.538) 1.225 13.896 ( 1.093 0.122 0.538) 1.225 17.446 ( -0.175 -0.253 -0.168) 0.351 17.446 ( -0.175 -0.253 0.168) 0.351 26.765 ( -1.823 -0.239 -1.441) 2.336 26.765 ( -1.823 -0.239 1.441) 2.336 27.437 ( 1.470 1.218 -3.741) 4.200 27.437 ( 1.470 1.218 3.741) 4.200 27.819 ( -1.615 -1.368 -2.877) 3.571 27.819 ( -1.615 -1.368 2.877) 3.571 ======================= Grid point 494 (150/150) ======================= q-point: (-0.50 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 -0.579 -0.272) 0.640 1.374 ( 0.000 -0.579 0.272) 0.640 1.491 ( 0.000 -1.286 -0.940) 1.593 1.491 ( 0.000 -1.286 0.940) 1.593 1.603 ( 0.000 0.800 -0.027) 0.800 1.603 ( 0.000 0.800 0.027) 0.800 2.338 ( 0.000 0.611 -0.687) 0.919 2.338 ( 0.000 0.611 0.687) 0.919 2.790 ( 0.000 1.279 -0.765) 1.491 2.790 ( 0.000 1.279 0.765) 1.491 2.963 ( 0.000 0.169 -0.028) 0.172 2.963 ( 0.000 0.169 0.028) 0.172 3.106 ( 0.000 -0.586 -0.182) 0.613 3.106 ( 0.000 -0.586 0.182) 0.613 3.403 ( 0.000 -2.079 -0.262) 2.096 3.403 ( 0.000 -2.079 0.262) 2.096 3.610 ( 0.000 -0.185 -0.010) 0.185 3.610 ( 0.000 -0.185 0.010) 0.185 13.788 ( 0.000 0.234 -0.018) 0.235 13.788 ( 0.000 0.234 0.018) 0.235 13.907 ( 0.000 0.180 -0.076) 0.195 13.907 ( 0.000 0.180 0.076) 0.195 17.444 ( 0.000 -0.232 -0.074) 0.244 17.444 ( 0.000 -0.232 0.074) 0.244 26.747 ( 0.000 -0.244 -0.108) 0.267 26.747 ( 0.000 -0.244 0.108) 0.267 27.451 ( 0.000 1.692 -1.983) 2.607 27.451 ( 0.000 1.692 1.983) 2.607 27.803 ( 0.000 -2.046 -2.406) 3.158 27.803 ( 0.000 -2.046 2.406) 3.158 =================== 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 3/21120 10.0 25.496 22.495 18.102 0.000 0.000 0.000 3/21120 20.0 6.784 6.066 4.888 0.000 0.000 0.000 3/21120 30.0 3.186 2.873 2.352 0.000 0.000 0.000 3/21120 40.0 2.024 1.830 1.514 0.000 0.000 0.000 3/21120 50.0 1.490 1.352 1.125 0.000 0.000 0.000 3/21120 60.0 1.187 1.081 0.902 0.000 0.000 0.000 3/21120 70.0 0.991 0.905 0.757 0.000 0.000 0.000 3/21120 80.0 0.852 0.781 0.654 0.000 0.000 0.000 3/21120 90.0 0.749 0.688 0.577 0.000 0.000 0.000 3/21120 100.0 0.669 0.616 0.517 0.000 0.000 0.000 3/21120 110.0 0.605 0.558 0.468 0.000 0.000 0.000 3/21120 120.0 0.553 0.510 0.428 0.000 0.000 0.000 3/21120 130.0 0.509 0.470 0.395 0.000 0.000 0.000 3/21120 140.0 0.472 0.436 0.367 0.000 0.000 0.000 3/21120 150.0 0.441 0.407 0.342 0.000 0.000 0.000 3/21120 160.0 0.413 0.382 0.321 0.000 0.000 0.000 3/21120 170.0 0.389 0.360 0.303 0.000 0.000 0.000 3/21120 180.0 0.369 0.341 0.287 0.000 0.000 0.000 3/21120 190.0 0.350 0.324 0.273 0.000 0.000 0.000 3/21120 200.0 0.334 0.309 0.261 0.000 0.000 0.000 3/21120 210.0 0.320 0.296 0.250 0.000 0.000 0.000 3/21120 220.0 0.307 0.284 0.240 0.000 0.000 0.000 3/21120 230.0 0.295 0.273 0.231 0.000 0.000 0.000 3/21120 240.0 0.285 0.264 0.223 0.000 0.000 0.000 3/21120 250.0 0.275 0.255 0.216 0.000 0.000 0.000 3/21120 260.0 0.266 0.247 0.209 0.000 0.000 0.000 3/21120 270.0 0.259 0.240 0.204 0.000 0.000 0.000 3/21120 280.0 0.251 0.233 0.198 0.000 0.000 0.000 3/21120 290.0 0.245 0.227 0.193 0.000 0.000 0.000 3/21120 300.0 0.238 0.221 0.188 0.000 0.000 0.000 3/21120 310.0 0.233 0.216 0.184 0.000 0.000 0.000 3/21120 320.0 0.227 0.211 0.180 0.000 0.000 0.000 3/21120 330.0 0.222 0.207 0.176 0.000 0.000 0.000 3/21120 340.0 0.218 0.202 0.173 0.000 0.000 0.000 3/21120 350.0 0.213 0.198 0.170 0.000 0.000 0.000 3/21120 360.0 0.209 0.195 0.167 0.000 0.000 0.000 3/21120 370.0 0.205 0.191 0.164 0.000 0.000 0.000 3/21120 380.0 0.201 0.188 0.161 0.000 0.000 0.000 3/21120 390.0 0.198 0.184 0.158 0.000 0.000 0.000 3/21120 400.0 0.194 0.181 0.156 0.000 0.000 0.000 3/21120 410.0 0.191 0.178 0.153 0.000 0.000 0.000 3/21120 420.0 0.188 0.175 0.151 0.000 0.000 0.000 3/21120 430.0 0.185 0.173 0.148 0.000 0.000 0.000 3/21120 440.0 0.182 0.170 0.146 0.000 0.000 0.000 3/21120 450.0 0.179 0.168 0.144 0.000 0.000 0.000 3/21120 460.0 0.176 0.165 0.142 0.000 0.000 0.000 3/21120 470.0 0.174 0.163 0.140 0.000 0.000 0.000 3/21120 480.0 0.171 0.161 0.138 0.000 0.000 0.000 3/21120 490.0 0.169 0.158 0.137 0.000 0.000 0.000 3/21120 500.0 0.167 0.156 0.135 0.000 0.000 0.000 3/21120 510.0 0.164 0.154 0.133 0.000 0.000 0.000 3/21120 520.0 0.162 0.152 0.131 0.000 0.000 0.000 3/21120 530.0 0.160 0.150 0.130 0.000 0.000 0.000 3/21120 540.0 0.158 0.148 0.128 0.000 0.000 0.000 3/21120 550.0 0.156 0.146 0.127 0.000 0.000 0.000 3/21120 560.0 0.154 0.145 0.125 0.000 0.000 0.000 3/21120 570.0 0.152 0.143 0.124 0.000 0.000 0.000 3/21120 580.0 0.150 0.141 0.122 0.000 0.000 0.000 3/21120 590.0 0.148 0.140 0.121 0.000 0.000 0.000 3/21120 600.0 0.146 0.138 0.119 0.000 0.000 0.000 3/21120 610.0 0.145 0.136 0.118 0.000 0.000 0.000 3/21120 620.0 0.143 0.135 0.117 0.000 0.000 0.000 3/21120 630.0 0.141 0.133 0.115 0.000 0.000 0.000 3/21120 640.0 0.140 0.132 0.114 0.000 0.000 0.000 3/21120 650.0 0.138 0.130 0.113 0.000 0.000 0.000 3/21120 660.0 0.136 0.129 0.112 0.000 0.000 0.000 3/21120 670.0 0.135 0.128 0.110 0.000 0.000 0.000 3/21120 680.0 0.133 0.126 0.109 0.000 0.000 0.000 3/21120 690.0 0.132 0.125 0.108 0.000 0.000 0.000 3/21120 700.0 0.131 0.124 0.107 0.000 0.000 0.000 3/21120 710.0 0.129 0.122 0.106 0.000 0.000 0.000 3/21120 720.0 0.128 0.121 0.105 0.000 0.000 0.000 3/21120 730.0 0.126 0.120 0.104 0.000 0.000 0.000 3/21120 740.0 0.125 0.119 0.103 0.000 0.000 0.000 3/21120 750.0 0.124 0.117 0.102 0.000 0.000 0.000 3/21120 760.0 0.123 0.116 0.101 0.000 0.000 0.000 3/21120 770.0 0.121 0.115 0.100 0.000 0.000 0.000 3/21120 780.0 0.120 0.114 0.099 0.000 0.000 0.000 3/21120 790.0 0.119 0.113 0.098 0.000 0.000 0.000 3/21120 800.0 0.118 0.112 0.097 0.000 0.000 0.000 3/21120 810.0 0.117 0.111 0.096 0.000 0.000 0.000 3/21120 820.0 0.116 0.110 0.095 0.000 0.000 0.000 3/21120 830.0 0.114 0.109 0.094 0.000 0.000 0.000 3/21120 840.0 0.113 0.108 0.093 0.000 0.000 0.000 3/21120 850.0 0.112 0.107 0.093 0.000 0.000 0.000 3/21120 860.0 0.111 0.106 0.092 0.000 0.000 0.000 3/21120 870.0 0.110 0.105 0.091 0.000 0.000 0.000 3/21120 880.0 0.109 0.104 0.090 0.000 0.000 0.000 3/21120 890.0 0.108 0.103 0.089 0.000 0.000 0.000 3/21120 900.0 0.107 0.102 0.089 0.000 0.000 0.000 3/21120 910.0 0.106 0.101 0.088 0.000 0.000 0.000 3/21120 920.0 0.105 0.100 0.087 0.000 0.000 0.000 3/21120 930.0 0.104 0.100 0.086 0.000 0.000 0.000 3/21120 940.0 0.104 0.099 0.086 0.000 0.000 0.000 3/21120 950.0 0.103 0.098 0.085 0.000 0.000 0.000 3/21120 960.0 0.102 0.097 0.084 0.000 0.000 0.000 3/21120 970.0 0.101 0.096 0.084 0.000 0.000 0.000 3/21120 980.0 0.100 0.096 0.083 0.000 0.000 0.000 3/21120 990.0 0.099 0.095 0.082 0.000 0.000 0.000 3/21120 1000.0 0.098 0.094 0.082 0.000 0.000 0.000 3/21120 Thermal conductivity related properties were written into "kappa-m8118.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:22:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|