----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:12:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.431883039742478 0.000000000000000 0.000000000000000 b -3.715941519871239 6.436199510371700 0.000000000000000 c 0.000000000000000 0.000000000000000 4.312753510000000 Atomic positions (fractional): *1 Cl 0.91418416667078 0.30266084280850 0.25000000000000 35.453 2 Cl 0.30266084280850 0.38847667613772 0.75000000000000 35.453 3 Cl 0.08581583332922 0.69733915719150 0.75000000000000 35.453 4 Cl 0.69733915719150 0.61152332386228 0.25000000000000 35.453 5 Cl 0.38847667613772 0.08581583332922 0.25000000000000 35.453 6 Cl 0.61152332386228 0.91418416667078 0.75000000000000 35.453 *7 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 8 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.431883039742478 0.000000000000000 0.000000000000000 b -3.715941519871239 6.436199510371700 0.000000000000000 c 0.000000000000000 0.000000000000000 4.312753510000000 Atomic positions (fractional): *1 Cl 0.91418416667078 0.30266084280850 0.25000000000000 35.453 > 1 2 Cl 0.30266084280850 0.38847667613772 0.75000000000000 35.453 > 2 3 Cl 0.08581583332922 0.69733915719150 0.75000000000000 35.453 > 3 4 Cl 0.69733915719150 0.61152332386228 0.25000000000000 35.453 > 4 5 Cl 0.38847667613772 0.08581583332922 0.25000000000000 35.453 > 5 6 Cl 0.61152332386228 0.91418416667078 0.75000000000000 35.453 > 6 *7 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 > 7 8 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.863766079484956 0.000000000000000 0.000000000000000 b -7.431883039742478 12.872399020743400 0.000000000000000 c 0.000000000000000 0.000000000000000 17.251014040000001 Atomic positions (fractional): *1 Cl 0.45709208333539 0.15133042140425 0.06250000000000 35.453 > 1 2 Cl 0.95709208333539 0.15133042140425 0.06250000000000 35.453 > 1 3 Cl 0.45709208333539 0.65133042140425 0.06250000000000 35.453 > 1 4 Cl 0.95709208333539 0.65133042140425 0.06250000000000 35.453 > 1 5 Cl 0.45709208333539 0.15133042140425 0.31250000000000 35.453 > 1 6 Cl 0.95709208333539 0.15133042140425 0.31250000000000 35.453 > 1 7 Cl 0.45709208333539 0.65133042140425 0.31250000000000 35.453 > 1 8 Cl 0.95709208333539 0.65133042140425 0.31250000000000 35.453 > 1 9 Cl 0.45709208333539 0.15133042140425 0.56250000000000 35.453 > 1 10 Cl 0.95709208333539 0.15133042140425 0.56250000000000 35.453 > 1 11 Cl 0.45709208333539 0.65133042140425 0.56250000000000 35.453 > 1 12 Cl 0.95709208333539 0.65133042140425 0.56250000000000 35.453 > 1 13 Cl 0.45709208333539 0.15133042140425 0.81250000000000 35.453 > 1 14 Cl 0.95709208333539 0.15133042140425 0.81250000000000 35.453 > 1 15 Cl 0.45709208333539 0.65133042140425 0.81250000000000 35.453 > 1 16 Cl 0.95709208333539 0.65133042140425 0.81250000000000 35.453 > 1 17 Cl 0.15133042140425 0.19423833806886 0.18750000000000 35.453 > 2 18 Cl 0.65133042140425 0.19423833806886 0.18750000000000 35.453 > 2 19 Cl 0.15133042140425 0.69423833806886 0.18750000000000 35.453 > 2 20 Cl 0.65133042140425 0.69423833806886 0.18750000000000 35.453 > 2 21 Cl 0.15133042140425 0.19423833806886 0.43750000000000 35.453 > 2 22 Cl 0.65133042140425 0.19423833806886 0.43750000000000 35.453 > 2 23 Cl 0.15133042140425 0.69423833806886 0.43750000000000 35.453 > 2 24 Cl 0.65133042140425 0.69423833806886 0.43750000000000 35.453 > 2 25 Cl 0.15133042140425 0.19423833806886 0.68750000000000 35.453 > 2 26 Cl 0.65133042140425 0.19423833806886 0.68750000000000 35.453 > 2 27 Cl 0.15133042140425 0.69423833806886 0.68750000000000 35.453 > 2 28 Cl 0.65133042140425 0.69423833806886 0.68750000000000 35.453 > 2 29 Cl 0.15133042140425 0.19423833806886 0.93750000000000 35.453 > 2 30 Cl 0.65133042140425 0.19423833806886 0.93750000000000 35.453 > 2 31 Cl 0.15133042140425 0.69423833806886 0.93750000000000 35.453 > 2 32 Cl 0.65133042140425 0.69423833806886 0.93750000000000 35.453 > 2 33 Cl 0.04290791666461 0.34866957859575 0.18750000000000 35.453 > 3 34 Cl 0.54290791666461 0.34866957859575 0.18750000000000 35.453 > 3 35 Cl 0.04290791666461 0.84866957859575 0.18750000000000 35.453 > 3 36 Cl 0.54290791666461 0.84866957859575 0.18750000000000 35.453 > 3 37 Cl 0.04290791666461 0.34866957859575 0.43750000000000 35.453 > 3 38 Cl 0.54290791666461 0.34866957859575 0.43750000000000 35.453 > 3 39 Cl 0.04290791666461 0.84866957859575 0.43750000000000 35.453 > 3 40 Cl 0.54290791666461 0.84866957859575 0.43750000000000 35.453 > 3 41 Cl 0.04290791666461 0.34866957859575 0.68750000000000 35.453 > 3 42 Cl 0.54290791666461 0.34866957859575 0.68750000000000 35.453 > 3 43 Cl 0.04290791666461 0.84866957859575 0.68750000000000 35.453 > 3 44 Cl 0.54290791666461 0.84866957859575 0.68750000000000 35.453 > 3 45 Cl 0.04290791666461 0.34866957859575 0.93750000000000 35.453 > 3 46 Cl 0.54290791666461 0.34866957859575 0.93750000000000 35.453 > 3 47 Cl 0.04290791666461 0.84866957859575 0.93750000000000 35.453 > 3 48 Cl 0.54290791666461 0.84866957859575 0.93750000000000 35.453 > 3 49 Cl 0.34866957859575 0.30576166193114 0.06250000000000 35.453 > 4 50 Cl 0.84866957859575 0.30576166193114 0.06250000000000 35.453 > 4 51 Cl 0.34866957859575 0.80576166193114 0.06250000000000 35.453 > 4 52 Cl 0.84866957859575 0.80576166193114 0.06250000000000 35.453 > 4 53 Cl 0.34866957859575 0.30576166193114 0.31250000000000 35.453 > 4 54 Cl 0.84866957859575 0.30576166193114 0.31250000000000 35.453 > 4 55 Cl 0.34866957859575 0.80576166193114 0.31250000000000 35.453 > 4 56 Cl 0.84866957859575 0.80576166193114 0.31250000000000 35.453 > 4 57 Cl 0.34866957859575 0.30576166193114 0.56250000000000 35.453 > 4 58 Cl 0.84866957859575 0.30576166193114 0.56250000000000 35.453 > 4 59 Cl 0.34866957859575 0.80576166193114 0.56250000000000 35.453 > 4 60 Cl 0.84866957859575 0.80576166193114 0.56250000000000 35.453 > 4 61 Cl 0.34866957859575 0.30576166193114 0.81250000000000 35.453 > 4 62 Cl 0.84866957859575 0.30576166193114 0.81250000000000 35.453 > 4 63 Cl 0.34866957859575 0.80576166193114 0.81250000000000 35.453 > 4 64 Cl 0.84866957859575 0.80576166193114 0.81250000000000 35.453 > 4 65 Cl 0.19423833806886 0.04290791666461 0.06250000000000 35.453 > 5 66 Cl 0.69423833806886 0.04290791666461 0.06250000000000 35.453 > 5 67 Cl 0.19423833806886 0.54290791666461 0.06250000000000 35.453 > 5 68 Cl 0.69423833806886 0.54290791666461 0.06250000000000 35.453 > 5 69 Cl 0.19423833806886 0.04290791666461 0.31250000000000 35.453 > 5 70 Cl 0.69423833806886 0.04290791666461 0.31250000000000 35.453 > 5 71 Cl 0.19423833806886 0.54290791666461 0.31250000000000 35.453 > 5 72 Cl 0.69423833806886 0.54290791666461 0.31250000000000 35.453 > 5 73 Cl 0.19423833806886 0.04290791666461 0.56250000000000 35.453 > 5 74 Cl 0.69423833806886 0.04290791666461 0.56250000000000 35.453 > 5 75 Cl 0.19423833806886 0.54290791666461 0.56250000000000 35.453 > 5 76 Cl 0.69423833806886 0.54290791666461 0.56250000000000 35.453 > 5 77 Cl 0.19423833806886 0.04290791666461 0.81250000000000 35.453 > 5 78 Cl 0.69423833806886 0.04290791666461 0.81250000000000 35.453 > 5 79 Cl 0.19423833806886 0.54290791666461 0.81250000000000 35.453 > 5 80 Cl 0.69423833806886 0.54290791666461 0.81250000000000 35.453 > 5 81 Cl 0.30576166193114 0.45709208333539 0.18750000000000 35.453 > 6 82 Cl 0.80576166193114 0.45709208333539 0.18750000000000 35.453 > 6 83 Cl 0.30576166193114 0.95709208333539 0.18750000000000 35.453 > 6 84 Cl 0.80576166193114 0.95709208333539 0.18750000000000 35.453 > 6 85 Cl 0.30576166193114 0.45709208333539 0.43750000000000 35.453 > 6 86 Cl 0.80576166193114 0.45709208333539 0.43750000000000 35.453 > 6 87 Cl 0.30576166193114 0.95709208333539 0.43750000000000 35.453 > 6 88 Cl 0.80576166193114 0.95709208333539 0.43750000000000 35.453 > 6 89 Cl 0.30576166193114 0.45709208333539 0.68750000000000 35.453 > 6 90 Cl 0.80576166193114 0.45709208333539 0.68750000000000 35.453 > 6 91 Cl 0.30576166193114 0.95709208333539 0.68750000000000 35.453 > 6 92 Cl 0.80576166193114 0.95709208333539 0.68750000000000 35.453 > 6 93 Cl 0.30576166193114 0.45709208333539 0.93750000000000 35.453 > 6 94 Cl 0.80576166193114 0.45709208333539 0.93750000000000 35.453 > 6 95 Cl 0.30576166193114 0.95709208333539 0.93750000000000 35.453 > 6 96 Cl 0.80576166193114 0.95709208333539 0.93750000000000 35.453 > 6 *97 La 0.16666666666667 0.33333333333333 0.06250000000000 138.905 > 7 98 La 0.66666666666667 0.33333333333333 0.06250000000000 138.905 > 7 99 La 0.16666666666667 0.83333333333333 0.06250000000000 138.905 > 7 100 La 0.66666666666667 0.83333333333333 0.06250000000000 138.905 > 7 101 La 0.16666666666667 0.33333333333333 0.31250000000000 138.905 > 7 102 La 0.66666666666667 0.33333333333333 0.31250000000000 138.905 > 7 103 La 0.16666666666667 0.83333333333333 0.31250000000000 138.905 > 7 104 La 0.66666666666667 0.83333333333333 0.31250000000000 138.905 > 7 105 La 0.16666666666667 0.33333333333333 0.56250000000000 138.905 > 7 106 La 0.66666666666667 0.33333333333333 0.56250000000000 138.905 > 7 107 La 0.16666666666667 0.83333333333333 0.56250000000000 138.905 > 7 108 La 0.66666666666667 0.83333333333333 0.56250000000000 138.905 > 7 109 La 0.16666666666667 0.33333333333333 0.81250000000000 138.905 > 7 110 La 0.66666666666667 0.33333333333333 0.81250000000000 138.905 > 7 111 La 0.16666666666667 0.83333333333333 0.81250000000000 138.905 > 7 112 La 0.66666666666667 0.83333333333333 0.81250000000000 138.905 > 7 113 La 0.33333333333333 0.16666666666667 0.18750000000000 138.905 > 8 114 La 0.83333333333333 0.16666666666667 0.18750000000000 138.905 > 8 115 La 0.33333333333333 0.66666666666667 0.18750000000000 138.905 > 8 116 La 0.83333333333333 0.66666666666667 0.18750000000000 138.905 > 8 117 La 0.33333333333333 0.16666666666667 0.43750000000000 138.905 > 8 118 La 0.83333333333333 0.16666666666667 0.43750000000000 138.905 > 8 119 La 0.33333333333333 0.66666666666667 0.43750000000000 138.905 > 8 120 La 0.83333333333333 0.66666666666667 0.43750000000000 138.905 > 8 121 La 0.33333333333333 0.16666666666667 0.68750000000000 138.905 > 8 122 La 0.83333333333333 0.16666666666667 0.68750000000000 138.905 > 8 123 La 0.33333333333333 0.66666666666667 0.68750000000000 138.905 > 8 124 La 0.83333333333333 0.66666666666667 0.68750000000000 138.905 > 8 125 La 0.33333333333333 0.16666666666667 0.93750000000000 138.905 > 8 126 La 0.83333333333333 0.16666666666667 0.93750000000000 138.905 > 8 127 La 0.33333333333333 0.66666666666667 0.93750000000000 138.905 > 8 128 La 0.83333333333333 0.66666666666667 0.93750000000000 138.905 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7952466 -0.0000323 0.0000000 0.0000323 3.7952466 0.0000000 0.0000000 0.0000000 4.1575706 -------------------------- Born effective charges -------------------------- 1 Cl -1.5351563 -0.4958060 0.0000000 -0.5156355 -0.9477980 0.0000000 0.0000000 0.0000000 -1.5176909 2 Cl -1.5326045 0.5171087 0.0000000 0.4972792 -0.9503497 0.0000000 0.0000000 0.0000000 -1.5176909 3 Cl -1.5351563 -0.4958060 0.0000000 -0.5156355 -0.9477980 0.0000000 0.0000000 0.0000000 -1.5176909 4 Cl -1.5326045 0.5171087 0.0000000 0.4972792 -0.9503497 0.0000000 0.0000000 0.0000000 -1.5176909 5 Cl -0.6566705 0.0084415 0.0000000 -0.0113880 -1.8262837 0.0000000 0.0000000 0.0000000 -1.5176909 6 Cl -0.6566705 0.0084415 0.0000000 -0.0113880 -1.8262837 0.0000000 0.0000000 0.0000000 -1.5176909 7 La 3.7244313 -0.0297442 0.0000000 0.0297442 3.7244313 0.0000000 0.0000000 0.0000000 4.5530728 8 La 3.7244313 -0.0297442 0.0000000 0.0297442 3.7244313 0.0000000 0.0000000 0.0000000 4.5530728 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 210 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 70 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (70, 68), data: True |-- (126, 126), data: True |-- (240, 235), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.056 Solver_block: 80 / 80 - Time: 0.387 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.477 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 210 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 70 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (70, 68), data: True |-- (126, 126), data: True |-- (240, 235), 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 05:12:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:12:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.431883039742478 0.000000000000000 0.000000000000000 b -3.715941519871239 6.436199510371700 0.000000000000000 c 0.000000000000000 0.000000000000000 4.312753510000000 Atomic positions (fractional): 1 Cl 0.91418416667078 0.30266084280850 0.25000000000000 35.453 2 Cl 0.30266084280850 0.38847667613772 0.75000000000000 35.453 3 Cl 0.08581583332922 0.69733915719150 0.75000000000000 35.453 4 Cl 0.69733915719150 0.61152332386228 0.25000000000000 35.453 5 Cl 0.38847667613772 0.08581583332922 0.25000000000000 35.453 6 Cl 0.61152332386228 0.91418416667078 0.75000000000000 35.453 7 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 8 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.863766079484956 0.000000000000000 0.000000000000000 b -7.431883039742478 12.872399020743400 0.000000000000000 c 0.000000000000000 0.000000000000000 17.251014040000001 Atomic positions (fractional): 1 Cl 0.45709208333539 0.15133042140425 0.06250000000000 35.453 > 1 2 Cl 0.95709208333539 0.15133042140425 0.06250000000000 35.453 > 1 3 Cl 0.45709208333539 0.65133042140425 0.06250000000000 35.453 > 1 4 Cl 0.95709208333539 0.65133042140425 0.06250000000000 35.453 > 1 5 Cl 0.45709208333539 0.15133042140425 0.31250000000000 35.453 > 1 6 Cl 0.95709208333539 0.15133042140425 0.31250000000000 35.453 > 1 7 Cl 0.45709208333539 0.65133042140425 0.31250000000000 35.453 > 1 8 Cl 0.95709208333539 0.65133042140425 0.31250000000000 35.453 > 1 9 Cl 0.45709208333539 0.15133042140425 0.56250000000000 35.453 > 1 10 Cl 0.95709208333539 0.15133042140425 0.56250000000000 35.453 > 1 11 Cl 0.45709208333539 0.65133042140425 0.56250000000000 35.453 > 1 12 Cl 0.95709208333539 0.65133042140425 0.56250000000000 35.453 > 1 13 Cl 0.45709208333539 0.15133042140425 0.81250000000000 35.453 > 1 14 Cl 0.95709208333539 0.15133042140425 0.81250000000000 35.453 > 1 15 Cl 0.45709208333539 0.65133042140425 0.81250000000000 35.453 > 1 16 Cl 0.95709208333539 0.65133042140425 0.81250000000000 35.453 > 1 17 Cl 0.15133042140425 0.19423833806886 0.18750000000000 35.453 > 17 18 Cl 0.65133042140425 0.19423833806886 0.18750000000000 35.453 > 17 19 Cl 0.15133042140425 0.69423833806886 0.18750000000000 35.453 > 17 20 Cl 0.65133042140425 0.69423833806886 0.18750000000000 35.453 > 17 21 Cl 0.15133042140425 0.19423833806886 0.43750000000000 35.453 > 17 22 Cl 0.65133042140425 0.19423833806886 0.43750000000000 35.453 > 17 23 Cl 0.15133042140425 0.69423833806886 0.43750000000000 35.453 > 17 24 Cl 0.65133042140425 0.69423833806886 0.43750000000000 35.453 > 17 25 Cl 0.15133042140425 0.19423833806886 0.68750000000000 35.453 > 17 26 Cl 0.65133042140425 0.19423833806886 0.68750000000000 35.453 > 17 27 Cl 0.15133042140425 0.69423833806886 0.68750000000000 35.453 > 17 28 Cl 0.65133042140425 0.69423833806886 0.68750000000000 35.453 > 17 29 Cl 0.15133042140425 0.19423833806886 0.93750000000000 35.453 > 17 30 Cl 0.65133042140425 0.19423833806886 0.93750000000000 35.453 > 17 31 Cl 0.15133042140425 0.69423833806886 0.93750000000000 35.453 > 17 32 Cl 0.65133042140425 0.69423833806886 0.93750000000000 35.453 > 17 33 Cl 0.04290791666461 0.34866957859575 0.18750000000000 35.453 > 33 34 Cl 0.54290791666461 0.34866957859575 0.18750000000000 35.453 > 33 35 Cl 0.04290791666461 0.84866957859575 0.18750000000000 35.453 > 33 36 Cl 0.54290791666461 0.84866957859575 0.18750000000000 35.453 > 33 37 Cl 0.04290791666461 0.34866957859575 0.43750000000000 35.453 > 33 38 Cl 0.54290791666461 0.34866957859575 0.43750000000000 35.453 > 33 39 Cl 0.04290791666461 0.84866957859575 0.43750000000000 35.453 > 33 40 Cl 0.54290791666461 0.84866957859575 0.43750000000000 35.453 > 33 41 Cl 0.04290791666461 0.34866957859575 0.68750000000000 35.453 > 33 42 Cl 0.54290791666461 0.34866957859575 0.68750000000000 35.453 > 33 43 Cl 0.04290791666461 0.84866957859575 0.68750000000000 35.453 > 33 44 Cl 0.54290791666461 0.84866957859575 0.68750000000000 35.453 > 33 45 Cl 0.04290791666461 0.34866957859575 0.93750000000000 35.453 > 33 46 Cl 0.54290791666461 0.34866957859575 0.93750000000000 35.453 > 33 47 Cl 0.04290791666461 0.84866957859575 0.93750000000000 35.453 > 33 48 Cl 0.54290791666461 0.84866957859575 0.93750000000000 35.453 > 33 49 Cl 0.34866957859575 0.30576166193114 0.06250000000000 35.453 > 49 50 Cl 0.84866957859575 0.30576166193114 0.06250000000000 35.453 > 49 51 Cl 0.34866957859575 0.80576166193114 0.06250000000000 35.453 > 49 52 Cl 0.84866957859575 0.80576166193114 0.06250000000000 35.453 > 49 53 Cl 0.34866957859575 0.30576166193114 0.31250000000000 35.453 > 49 54 Cl 0.84866957859575 0.30576166193114 0.31250000000000 35.453 > 49 55 Cl 0.34866957859575 0.80576166193114 0.31250000000000 35.453 > 49 56 Cl 0.84866957859575 0.80576166193114 0.31250000000000 35.453 > 49 57 Cl 0.34866957859575 0.30576166193114 0.56250000000000 35.453 > 49 58 Cl 0.84866957859575 0.30576166193114 0.56250000000000 35.453 > 49 59 Cl 0.34866957859575 0.80576166193114 0.56250000000000 35.453 > 49 60 Cl 0.84866957859575 0.80576166193114 0.56250000000000 35.453 > 49 61 Cl 0.34866957859575 0.30576166193114 0.81250000000000 35.453 > 49 62 Cl 0.84866957859575 0.30576166193114 0.81250000000000 35.453 > 49 63 Cl 0.34866957859575 0.80576166193114 0.81250000000000 35.453 > 49 64 Cl 0.84866957859575 0.80576166193114 0.81250000000000 35.453 > 49 65 Cl 0.19423833806886 0.04290791666461 0.06250000000000 35.453 > 65 66 Cl 0.69423833806886 0.04290791666461 0.06250000000000 35.453 > 65 67 Cl 0.19423833806886 0.54290791666461 0.06250000000000 35.453 > 65 68 Cl 0.69423833806886 0.54290791666461 0.06250000000000 35.453 > 65 69 Cl 0.19423833806886 0.04290791666461 0.31250000000000 35.453 > 65 70 Cl 0.69423833806886 0.04290791666461 0.31250000000000 35.453 > 65 71 Cl 0.19423833806886 0.54290791666461 0.31250000000000 35.453 > 65 72 Cl 0.69423833806886 0.54290791666461 0.31250000000000 35.453 > 65 73 Cl 0.19423833806886 0.04290791666461 0.56250000000000 35.453 > 65 74 Cl 0.69423833806886 0.04290791666461 0.56250000000000 35.453 > 65 75 Cl 0.19423833806886 0.54290791666461 0.56250000000000 35.453 > 65 76 Cl 0.69423833806886 0.54290791666461 0.56250000000000 35.453 > 65 77 Cl 0.19423833806886 0.04290791666461 0.81250000000000 35.453 > 65 78 Cl 0.69423833806886 0.04290791666461 0.81250000000000 35.453 > 65 79 Cl 0.19423833806886 0.54290791666461 0.81250000000000 35.453 > 65 80 Cl 0.69423833806886 0.54290791666461 0.81250000000000 35.453 > 65 81 Cl 0.30576166193114 0.45709208333539 0.18750000000000 35.453 > 81 82 Cl 0.80576166193114 0.45709208333539 0.18750000000000 35.453 > 81 83 Cl 0.30576166193114 0.95709208333539 0.18750000000000 35.453 > 81 84 Cl 0.80576166193114 0.95709208333539 0.18750000000000 35.453 > 81 85 Cl 0.30576166193114 0.45709208333539 0.43750000000000 35.453 > 81 86 Cl 0.80576166193114 0.45709208333539 0.43750000000000 35.453 > 81 87 Cl 0.30576166193114 0.95709208333539 0.43750000000000 35.453 > 81 88 Cl 0.80576166193114 0.95709208333539 0.43750000000000 35.453 > 81 89 Cl 0.30576166193114 0.45709208333539 0.68750000000000 35.453 > 81 90 Cl 0.80576166193114 0.45709208333539 0.68750000000000 35.453 > 81 91 Cl 0.30576166193114 0.95709208333539 0.68750000000000 35.453 > 81 92 Cl 0.80576166193114 0.95709208333539 0.68750000000000 35.453 > 81 93 Cl 0.30576166193114 0.45709208333539 0.93750000000000 35.453 > 81 94 Cl 0.80576166193114 0.45709208333539 0.93750000000000 35.453 > 81 95 Cl 0.30576166193114 0.95709208333539 0.93750000000000 35.453 > 81 96 Cl 0.80576166193114 0.95709208333539 0.93750000000000 35.453 > 81 97 La 0.16666666666667 0.33333333333333 0.06250000000000 138.905 > 97 98 La 0.66666666666667 0.33333333333333 0.06250000000000 138.905 > 97 99 La 0.16666666666667 0.83333333333333 0.06250000000000 138.905 > 97 100 La 0.66666666666667 0.83333333333333 0.06250000000000 138.905 > 97 101 La 0.16666666666667 0.33333333333333 0.31250000000000 138.905 > 97 102 La 0.66666666666667 0.33333333333333 0.31250000000000 138.905 > 97 103 La 0.16666666666667 0.83333333333333 0.31250000000000 138.905 > 97 104 La 0.66666666666667 0.83333333333333 0.31250000000000 138.905 > 97 105 La 0.16666666666667 0.33333333333333 0.56250000000000 138.905 > 97 106 La 0.66666666666667 0.33333333333333 0.56250000000000 138.905 > 97 107 La 0.16666666666667 0.83333333333333 0.56250000000000 138.905 > 97 108 La 0.66666666666667 0.83333333333333 0.56250000000000 138.905 > 97 109 La 0.16666666666667 0.33333333333333 0.81250000000000 138.905 > 97 110 La 0.66666666666667 0.33333333333333 0.81250000000000 138.905 > 97 111 La 0.16666666666667 0.83333333333333 0.81250000000000 138.905 > 97 112 La 0.66666666666667 0.83333333333333 0.81250000000000 138.905 > 97 113 La 0.33333333333333 0.16666666666667 0.18750000000000 138.905 > 113 114 La 0.83333333333333 0.16666666666667 0.18750000000000 138.905 > 113 115 La 0.33333333333333 0.66666666666667 0.18750000000000 138.905 > 113 116 La 0.83333333333333 0.66666666666667 0.18750000000000 138.905 > 113 117 La 0.33333333333333 0.16666666666667 0.43750000000000 138.905 > 113 118 La 0.83333333333333 0.16666666666667 0.43750000000000 138.905 > 113 119 La 0.33333333333333 0.66666666666667 0.43750000000000 138.905 > 113 120 La 0.83333333333333 0.66666666666667 0.43750000000000 138.905 > 113 121 La 0.33333333333333 0.16666666666667 0.68750000000000 138.905 > 113 122 La 0.83333333333333 0.16666666666667 0.68750000000000 138.905 > 113 123 La 0.33333333333333 0.66666666666667 0.68750000000000 138.905 > 113 124 La 0.83333333333333 0.66666666666667 0.68750000000000 138.905 > 113 125 La 0.33333333333333 0.16666666666667 0.93750000000000 138.905 > 113 126 La 0.83333333333333 0.16666666666667 0.93750000000000 138.905 > 113 127 La 0.33333333333333 0.66666666666667 0.93750000000000 138.905 > 113 128 La 0.83333333333333 0.66666666666667 0.93750000000000 138.905 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7952466 -0.0000323 0.0000000 0.0000323 3.7952466 0.0000000 0.0000000 0.0000000 4.1575706 -------------------------- Born effective charges -------------------------- 1 Cl -1.5351563 -0.4958060 0.0000000 -0.5156355 -0.9477980 0.0000000 0.0000000 0.0000000 -1.5176909 2 Cl -1.5326045 0.5171087 0.0000000 0.4972792 -0.9503497 0.0000000 0.0000000 0.0000000 -1.5176909 3 Cl -1.5351563 -0.4958060 0.0000000 -0.5156355 -0.9477980 0.0000000 0.0000000 0.0000000 -1.5176909 4 Cl -1.5326045 0.5171087 0.0000000 0.4972792 -0.9503497 0.0000000 0.0000000 0.0000000 -1.5176909 5 Cl -0.6566705 0.0084415 0.0000000 -0.0113880 -1.8262837 0.0000000 0.0000000 0.0000000 -1.5176909 6 Cl -0.6566705 0.0084415 0.0000000 -0.0113880 -1.8262837 0.0000000 0.0000000 0.0000000 -1.5176909 7 La 3.7244313 -0.0297442 0.0000000 0.0297442 3.7244313 0.0000000 0.0000000 0.0000000 4.5530728 8 La 3.7244313 -0.0297442 0.0000000 0.0297442 3.7244313 0.0000000 0.0000000 0.0000000 4.5530728 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000118 (yyy) -0.00000118 (yyy) -0.00000118 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000238 (xy) -0.00000238 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:12:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:12:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.431883039742478 0.000000000000000 0.000000000000000 b -3.715941519871239 6.436199510371700 0.000000000000000 c 0.000000000000000 0.000000000000000 4.312753510000000 Atomic positions (fractional): 1 Cl 0.91418416667078 0.30266084280850 0.25000000000000 35.453 2 Cl 0.30266084280850 0.38847667613772 0.75000000000000 35.453 3 Cl 0.08581583332922 0.69733915719150 0.75000000000000 35.453 4 Cl 0.69733915719150 0.61152332386228 0.25000000000000 35.453 5 Cl 0.38847667613772 0.08581583332922 0.25000000000000 35.453 6 Cl 0.61152332386228 0.91418416667078 0.75000000000000 35.453 7 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 8 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.863766079484956 0.000000000000000 0.000000000000000 b -7.431883039742478 12.872399020743400 0.000000000000000 c 0.000000000000000 0.000000000000000 17.251014040000001 Atomic positions (fractional): 1 Cl 0.45709208333539 0.15133042140425 0.06250000000000 35.453 > 1 2 Cl 0.95709208333539 0.15133042140425 0.06250000000000 35.453 > 1 3 Cl 0.45709208333539 0.65133042140425 0.06250000000000 35.453 > 1 4 Cl 0.95709208333539 0.65133042140425 0.06250000000000 35.453 > 1 5 Cl 0.45709208333539 0.15133042140425 0.31250000000000 35.453 > 1 6 Cl 0.95709208333539 0.15133042140425 0.31250000000000 35.453 > 1 7 Cl 0.45709208333539 0.65133042140425 0.31250000000000 35.453 > 1 8 Cl 0.95709208333539 0.65133042140425 0.31250000000000 35.453 > 1 9 Cl 0.45709208333539 0.15133042140425 0.56250000000000 35.453 > 1 10 Cl 0.95709208333539 0.15133042140425 0.56250000000000 35.453 > 1 11 Cl 0.45709208333539 0.65133042140425 0.56250000000000 35.453 > 1 12 Cl 0.95709208333539 0.65133042140425 0.56250000000000 35.453 > 1 13 Cl 0.45709208333539 0.15133042140425 0.81250000000000 35.453 > 1 14 Cl 0.95709208333539 0.15133042140425 0.81250000000000 35.453 > 1 15 Cl 0.45709208333539 0.65133042140425 0.81250000000000 35.453 > 1 16 Cl 0.95709208333539 0.65133042140425 0.81250000000000 35.453 > 1 17 Cl 0.15133042140425 0.19423833806886 0.18750000000000 35.453 > 17 18 Cl 0.65133042140425 0.19423833806886 0.18750000000000 35.453 > 17 19 Cl 0.15133042140425 0.69423833806886 0.18750000000000 35.453 > 17 20 Cl 0.65133042140425 0.69423833806886 0.18750000000000 35.453 > 17 21 Cl 0.15133042140425 0.19423833806886 0.43750000000000 35.453 > 17 22 Cl 0.65133042140425 0.19423833806886 0.43750000000000 35.453 > 17 23 Cl 0.15133042140425 0.69423833806886 0.43750000000000 35.453 > 17 24 Cl 0.65133042140425 0.69423833806886 0.43750000000000 35.453 > 17 25 Cl 0.15133042140425 0.19423833806886 0.68750000000000 35.453 > 17 26 Cl 0.65133042140425 0.19423833806886 0.68750000000000 35.453 > 17 27 Cl 0.15133042140425 0.69423833806886 0.68750000000000 35.453 > 17 28 Cl 0.65133042140425 0.69423833806886 0.68750000000000 35.453 > 17 29 Cl 0.15133042140425 0.19423833806886 0.93750000000000 35.453 > 17 30 Cl 0.65133042140425 0.19423833806886 0.93750000000000 35.453 > 17 31 Cl 0.15133042140425 0.69423833806886 0.93750000000000 35.453 > 17 32 Cl 0.65133042140425 0.69423833806886 0.93750000000000 35.453 > 17 33 Cl 0.04290791666461 0.34866957859575 0.18750000000000 35.453 > 33 34 Cl 0.54290791666461 0.34866957859575 0.18750000000000 35.453 > 33 35 Cl 0.04290791666461 0.84866957859575 0.18750000000000 35.453 > 33 36 Cl 0.54290791666461 0.84866957859575 0.18750000000000 35.453 > 33 37 Cl 0.04290791666461 0.34866957859575 0.43750000000000 35.453 > 33 38 Cl 0.54290791666461 0.34866957859575 0.43750000000000 35.453 > 33 39 Cl 0.04290791666461 0.84866957859575 0.43750000000000 35.453 > 33 40 Cl 0.54290791666461 0.84866957859575 0.43750000000000 35.453 > 33 41 Cl 0.04290791666461 0.34866957859575 0.68750000000000 35.453 > 33 42 Cl 0.54290791666461 0.34866957859575 0.68750000000000 35.453 > 33 43 Cl 0.04290791666461 0.84866957859575 0.68750000000000 35.453 > 33 44 Cl 0.54290791666461 0.84866957859575 0.68750000000000 35.453 > 33 45 Cl 0.04290791666461 0.34866957859575 0.93750000000000 35.453 > 33 46 Cl 0.54290791666461 0.34866957859575 0.93750000000000 35.453 > 33 47 Cl 0.04290791666461 0.84866957859575 0.93750000000000 35.453 > 33 48 Cl 0.54290791666461 0.84866957859575 0.93750000000000 35.453 > 33 49 Cl 0.34866957859575 0.30576166193114 0.06250000000000 35.453 > 49 50 Cl 0.84866957859575 0.30576166193114 0.06250000000000 35.453 > 49 51 Cl 0.34866957859575 0.80576166193114 0.06250000000000 35.453 > 49 52 Cl 0.84866957859575 0.80576166193114 0.06250000000000 35.453 > 49 53 Cl 0.34866957859575 0.30576166193114 0.31250000000000 35.453 > 49 54 Cl 0.84866957859575 0.30576166193114 0.31250000000000 35.453 > 49 55 Cl 0.34866957859575 0.80576166193114 0.31250000000000 35.453 > 49 56 Cl 0.84866957859575 0.80576166193114 0.31250000000000 35.453 > 49 57 Cl 0.34866957859575 0.30576166193114 0.56250000000000 35.453 > 49 58 Cl 0.84866957859575 0.30576166193114 0.56250000000000 35.453 > 49 59 Cl 0.34866957859575 0.80576166193114 0.56250000000000 35.453 > 49 60 Cl 0.84866957859575 0.80576166193114 0.56250000000000 35.453 > 49 61 Cl 0.34866957859575 0.30576166193114 0.81250000000000 35.453 > 49 62 Cl 0.84866957859575 0.30576166193114 0.81250000000000 35.453 > 49 63 Cl 0.34866957859575 0.80576166193114 0.81250000000000 35.453 > 49 64 Cl 0.84866957859575 0.80576166193114 0.81250000000000 35.453 > 49 65 Cl 0.19423833806886 0.04290791666461 0.06250000000000 35.453 > 65 66 Cl 0.69423833806886 0.04290791666461 0.06250000000000 35.453 > 65 67 Cl 0.19423833806886 0.54290791666461 0.06250000000000 35.453 > 65 68 Cl 0.69423833806886 0.54290791666461 0.06250000000000 35.453 > 65 69 Cl 0.19423833806886 0.04290791666461 0.31250000000000 35.453 > 65 70 Cl 0.69423833806886 0.04290791666461 0.31250000000000 35.453 > 65 71 Cl 0.19423833806886 0.54290791666461 0.31250000000000 35.453 > 65 72 Cl 0.69423833806886 0.54290791666461 0.31250000000000 35.453 > 65 73 Cl 0.19423833806886 0.04290791666461 0.56250000000000 35.453 > 65 74 Cl 0.69423833806886 0.04290791666461 0.56250000000000 35.453 > 65 75 Cl 0.19423833806886 0.54290791666461 0.56250000000000 35.453 > 65 76 Cl 0.69423833806886 0.54290791666461 0.56250000000000 35.453 > 65 77 Cl 0.19423833806886 0.04290791666461 0.81250000000000 35.453 > 65 78 Cl 0.69423833806886 0.04290791666461 0.81250000000000 35.453 > 65 79 Cl 0.19423833806886 0.54290791666461 0.81250000000000 35.453 > 65 80 Cl 0.69423833806886 0.54290791666461 0.81250000000000 35.453 > 65 81 Cl 0.30576166193114 0.45709208333539 0.18750000000000 35.453 > 81 82 Cl 0.80576166193114 0.45709208333539 0.18750000000000 35.453 > 81 83 Cl 0.30576166193114 0.95709208333539 0.18750000000000 35.453 > 81 84 Cl 0.80576166193114 0.95709208333539 0.18750000000000 35.453 > 81 85 Cl 0.30576166193114 0.45709208333539 0.43750000000000 35.453 > 81 86 Cl 0.80576166193114 0.45709208333539 0.43750000000000 35.453 > 81 87 Cl 0.30576166193114 0.95709208333539 0.43750000000000 35.453 > 81 88 Cl 0.80576166193114 0.95709208333539 0.43750000000000 35.453 > 81 89 Cl 0.30576166193114 0.45709208333539 0.68750000000000 35.453 > 81 90 Cl 0.80576166193114 0.45709208333539 0.68750000000000 35.453 > 81 91 Cl 0.30576166193114 0.95709208333539 0.68750000000000 35.453 > 81 92 Cl 0.80576166193114 0.95709208333539 0.68750000000000 35.453 > 81 93 Cl 0.30576166193114 0.45709208333539 0.93750000000000 35.453 > 81 94 Cl 0.80576166193114 0.45709208333539 0.93750000000000 35.453 > 81 95 Cl 0.30576166193114 0.95709208333539 0.93750000000000 35.453 > 81 96 Cl 0.80576166193114 0.95709208333539 0.93750000000000 35.453 > 81 97 La 0.16666666666667 0.33333333333333 0.06250000000000 138.905 > 97 98 La 0.66666666666667 0.33333333333333 0.06250000000000 138.905 > 97 99 La 0.16666666666667 0.83333333333333 0.06250000000000 138.905 > 97 100 La 0.66666666666667 0.83333333333333 0.06250000000000 138.905 > 97 101 La 0.16666666666667 0.33333333333333 0.31250000000000 138.905 > 97 102 La 0.66666666666667 0.33333333333333 0.31250000000000 138.905 > 97 103 La 0.16666666666667 0.83333333333333 0.31250000000000 138.905 > 97 104 La 0.66666666666667 0.83333333333333 0.31250000000000 138.905 > 97 105 La 0.16666666666667 0.33333333333333 0.56250000000000 138.905 > 97 106 La 0.66666666666667 0.33333333333333 0.56250000000000 138.905 > 97 107 La 0.16666666666667 0.83333333333333 0.56250000000000 138.905 > 97 108 La 0.66666666666667 0.83333333333333 0.56250000000000 138.905 > 97 109 La 0.16666666666667 0.33333333333333 0.81250000000000 138.905 > 97 110 La 0.66666666666667 0.33333333333333 0.81250000000000 138.905 > 97 111 La 0.16666666666667 0.83333333333333 0.81250000000000 138.905 > 97 112 La 0.66666666666667 0.83333333333333 0.81250000000000 138.905 > 97 113 La 0.33333333333333 0.16666666666667 0.18750000000000 138.905 > 113 114 La 0.83333333333333 0.16666666666667 0.18750000000000 138.905 > 113 115 La 0.33333333333333 0.66666666666667 0.18750000000000 138.905 > 113 116 La 0.83333333333333 0.66666666666667 0.18750000000000 138.905 > 113 117 La 0.33333333333333 0.16666666666667 0.43750000000000 138.905 > 113 118 La 0.83333333333333 0.16666666666667 0.43750000000000 138.905 > 113 119 La 0.33333333333333 0.66666666666667 0.43750000000000 138.905 > 113 120 La 0.83333333333333 0.66666666666667 0.43750000000000 138.905 > 113 121 La 0.33333333333333 0.16666666666667 0.68750000000000 138.905 > 113 122 La 0.83333333333333 0.16666666666667 0.68750000000000 138.905 > 113 123 La 0.33333333333333 0.66666666666667 0.68750000000000 138.905 > 113 124 La 0.83333333333333 0.66666666666667 0.68750000000000 138.905 > 113 125 La 0.33333333333333 0.16666666666667 0.93750000000000 138.905 > 113 126 La 0.83333333333333 0.16666666666667 0.93750000000000 138.905 > 113 127 La 0.33333333333333 0.66666666666667 0.93750000000000 138.905 > 113 128 La 0.83333333333333 0.66666666666667 0.93750000000000 138.905 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7952466 -0.0000323 0.0000000 0.0000323 3.7952466 0.0000000 0.0000000 0.0000000 4.1575706 -------------------------- Born effective charges -------------------------- 1 Cl -1.5351563 -0.4958060 0.0000000 -0.5156355 -0.9477980 0.0000000 0.0000000 0.0000000 -1.5176909 2 Cl -1.5326045 0.5171087 0.0000000 0.4972792 -0.9503497 0.0000000 0.0000000 0.0000000 -1.5176909 3 Cl -1.5351563 -0.4958060 0.0000000 -0.5156355 -0.9477980 0.0000000 0.0000000 0.0000000 -1.5176909 4 Cl -1.5326045 0.5171087 0.0000000 0.4972792 -0.9503497 0.0000000 0.0000000 0.0000000 -1.5176909 5 Cl -0.6566705 0.0084415 0.0000000 -0.0113880 -1.8262837 0.0000000 0.0000000 0.0000000 -1.5176909 6 Cl -0.6566705 0.0084415 0.0000000 -0.0113880 -1.8262837 0.0000000 0.0000000 0.0000000 -1.5176909 7 La 3.7244313 -0.0297442 0.0000000 0.0297442 3.7244313 0.0000000 0.0000000 0.0000000 4.5530728 8 La 3.7244313 -0.0297442 0.0000000 0.0297442 3.7244313 0.0000000 0.0000000 0.0000000 4.5530728 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000118 (yyy) -0.00000118 (yyy) -0.00000118 (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 8 12 ] 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: 0.70, Number of G-points: 271, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 5.206 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.229 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 15.757 9.465 0.000) 18.381 0.495 ( 21.680 12.517 0.000) 25.034 0.719 ( 31.430 17.953 0.000) 36.196 2.451 ( -2.675 -1.544 0.000) 3.089 2.973 ( -6.476 -3.532 0.000) 7.377 3.017 ( -3.383 -2.162 0.000) 4.015 3.694 ( 4.655 2.699 0.000) 5.381 4.629 ( -2.597 -1.537 0.000) 3.018 4.687 ( -3.891 -2.094 0.000) 4.419 4.708 ( -1.443 -0.949 0.000) 1.727 4.825 ( -5.844 -2.324 0.000) 6.289 5.026 ( -10.265 -6.212 0.000) 11.998 5.119 ( -5.332 -5.027 0.000) 7.328 5.270 ( 4.235 3.517 0.000) 5.505 5.438 ( 2.704 1.568 0.000) 3.126 5.466 ( 5.021 2.893 0.000) 5.794 5.558 ( 3.643 1.993 0.000) 4.153 5.699 ( 4.343 2.480 0.000) 5.001 6.042 ( 0.006 0.007 0.000) 0.009 6.167 ( 2.118 1.836 0.000) 2.803 6.194 ( 4.144 2.070 0.000) 4.632 6.210 ( -1.738 -1.003 0.000) 2.006 7.383 ( -1.903 -1.243 0.000) 2.274 7.523 ( 0.693 0.495 0.000) 0.852 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 238 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 12.176 8.100 0.000) 14.624 0.962 ( 19.686 11.365 0.000) 22.731 1.390 ( 28.379 15.801 0.000) 32.481 2.359 ( -5.556 -3.207 0.000) 6.415 2.822 ( -6.411 -3.191 0.000) 7.162 2.903 ( -6.480 -4.361 0.000) 7.811 3.808 ( 5.127 3.112 0.000) 5.998 4.544 ( -4.112 -2.728 0.000) 4.934 4.587 ( -4.768 -2.226 0.000) 5.262 4.633 ( -13.180 -4.599 0.000) 13.959 4.687 ( -0.447 -0.436 0.000) 0.624 4.840 ( -4.129 -3.828 0.000) 5.631 4.972 ( -5.116 -5.356 0.000) 7.406 5.362 ( 2.704 2.079 0.000) 3.411 5.507 ( 3.022 1.765 0.000) 3.499 5.605 ( 6.905 3.971 0.000) 7.965 5.622 ( 1.962 1.019 0.000) 2.211 5.819 ( 6.917 2.932 0.000) 7.513 6.027 ( -0.988 -0.798 0.000) 1.270 6.152 ( -3.359 -1.939 0.000) 3.879 6.233 ( 1.704 2.855 0.000) 3.325 6.293 ( 4.262 2.623 0.000) 5.005 7.331 ( -1.956 -1.834 0.000) 2.681 7.539 ( 0.262 0.511 0.000) 0.574 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 6.075 4.598 0.000) 7.619 1.359 ( 14.982 8.648 0.000) 17.299 1.964 ( 23.044 12.757 0.000) 26.340 2.209 ( -7.390 -4.264 0.000) 8.532 2.707 ( -8.222 -8.218 0.000) 11.624 2.724 ( -4.977 0.303 0.000) 4.987 3.924 ( 5.112 3.265 0.000) 6.066 4.356 ( -12.258 -5.461 0.000) 13.419 4.461 ( -2.616 -1.937 0.000) 3.255 4.502 ( -3.040 -1.219 0.000) 3.276 4.679 ( -0.172 -0.215 0.000) 0.275 4.778 ( -1.538 -0.961 0.000) 1.813 4.867 ( -2.187 -3.106 0.000) 3.798 5.400 ( 0.886 0.134 0.000) 0.896 5.563 ( 1.800 1.057 0.000) 2.087 5.645 ( 0.042 0.766 0.000) 0.767 5.760 ( 6.622 3.809 0.000) 7.639 5.966 ( 3.928 2.644 0.000) 4.735 6.019 ( 4.566 -1.929 0.000) 4.957 6.062 ( -4.545 -2.622 0.000) 5.247 6.245 ( -3.368 1.805 0.000) 3.821 6.372 ( 2.146 2.124 0.000) 3.019 7.298 ( -0.071 -1.080 0.000) 1.082 7.537 ( -0.720 0.046 0.000) 0.721 ======================= Grid point 4 (5/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.648 ( 0.000 0.000 0.000) 0.000 5.864 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 -0.000 0.000) 0.000 6.128 ( 0.000 -0.000 0.000) 0.000 6.178 ( -0.000 0.000 0.000) 0.000 6.401 ( 0.000 -0.000 0.000) 0.000 7.297 ( 0.000 0.000 0.000) 0.000 7.527 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/84) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 11.040 17.472 0.000) 20.668 0.842 ( 11.824 20.481 0.000) 23.649 1.188 ( 14.993 26.949 0.000) 30.839 2.390 ( -2.766 -4.791 0.000) 5.532 2.869 ( -2.947 -6.105 0.000) 6.779 2.932 ( -4.343 -6.410 0.000) 7.743 3.777 ( 3.094 5.193 0.000) 6.045 4.561 ( -2.908 -4.769 0.000) 5.585 4.646 ( -1.348 -3.852 0.000) 4.081 4.667 ( -1.378 -1.131 0.000) 1.783 4.707 ( -2.379 -9.834 0.000) 10.118 4.868 ( -6.523 -7.656 0.000) 10.058 5.005 ( -6.054 -6.826 0.000) 9.124 5.337 ( 3.034 4.165 0.000) 5.153 5.498 ( 2.288 3.925 0.000) 4.543 5.556 ( 3.473 6.048 0.000) 6.974 5.648 ( 2.558 4.620 0.000) 5.281 5.751 ( 1.644 4.024 0.000) 4.347 6.024 ( -0.993 -1.651 0.000) 1.926 6.171 ( -1.700 -2.944 0.000) 3.400 6.182 ( 2.005 1.868 0.000) 2.740 6.323 ( 4.700 7.418 0.000) 8.781 7.344 ( -2.024 -2.530 0.000) 3.241 7.527 ( 0.174 -0.243 0.000) 0.299 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 4.181 19.983 0.000) 20.416 1.236 ( 13.121 15.769 0.000) 20.514 1.685 ( 20.427 13.050 0.000) 24.239 2.265 ( -5.464 -6.471 0.000) 8.469 2.746 ( -7.864 -9.584 0.000) 12.397 2.794 ( -1.925 -0.872 0.000) 2.113 3.886 ( 4.086 4.688 0.000) 6.219 4.469 ( -2.441 -3.956 0.000) 4.648 4.518 ( -10.905 -6.832 0.000) 12.868 4.566 ( -4.290 -0.834 0.000) 4.371 4.653 ( 1.109 -2.578 0.000) 2.807 4.731 ( 0.489 -7.888 0.000) 7.903 4.860 ( -3.819 -4.378 0.000) 5.810 5.408 ( 1.055 2.960 0.000) 3.142 5.569 ( 1.134 4.254 0.000) 4.403 5.689 ( 5.851 4.534 0.000) 7.402 5.693 ( -1.729 3.454 0.000) 3.862 5.851 ( 6.525 2.075 0.000) 6.846 5.992 ( -0.686 -1.795 0.000) 1.922 6.097 ( -3.205 -3.705 0.000) 4.899 6.240 ( 2.383 0.640 0.000) 2.468 6.463 ( 0.987 10.102 0.000) 10.150 7.283 ( -1.351 -2.677 0.000) 2.998 7.518 ( 0.354 -2.839 0.000) 2.861 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -6.595 18.984 0.000) 20.097 1.550 ( 6.787 10.413 0.000) 12.429 2.103 ( -4.409 -6.457 0.000) 7.819 2.124 ( 22.099 3.410 0.000) 22.361 2.476 ( -9.599 -15.218 0.000) 17.993 2.788 ( -2.964 5.955 0.000) 6.652 4.007 ( 4.066 5.296 0.000) 6.677 4.267 ( -10.693 -3.559 0.000) 11.270 4.413 ( -0.374 -2.215 0.000) 2.247 4.505 ( -2.662 0.970 0.000) 2.833 4.649 ( 1.438 -2.577 0.000) 2.951 4.705 ( 5.366 -9.056 0.000) 10.526 4.793 ( -1.393 -0.724 0.000) 1.570 5.441 ( -0.621 3.543 0.000) 3.597 5.611 ( -0.798 3.601 0.000) 3.688 5.675 ( -1.914 0.309 0.000) 1.939 5.825 ( 5.248 2.755 0.000) 5.927 5.962 ( 0.585 -1.926 0.000) 2.013 5.994 ( 6.632 0.701 0.000) 6.669 5.999 ( -3.483 -3.716 0.000) 5.093 6.253 ( -1.953 0.844 0.000) 2.127 6.530 ( -5.008 10.464 0.000) 11.601 7.266 ( 1.802 -1.832 0.000) 2.570 7.487 ( 1.130 -5.149 0.000) 5.272 ======================= Grid point 13 (9/84) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -14.008 14.452 0.000) 20.127 1.550 ( -12.410 -0.670 0.000) 12.428 2.103 ( 7.795 0.588 0.000) 7.817 2.129 ( -13.353 -16.645 0.000) 21.339 2.488 ( 18.532 0.525 0.000) 18.539 2.783 ( -4.180 5.676 0.000) 7.049 4.003 ( -7.009 -0.959 0.000) 7.074 4.247 ( 7.232 5.981 0.000) 9.385 4.416 ( 2.304 -0.768 0.000) 2.429 4.501 ( 0.199 2.656 0.000) 2.664 4.651 ( 1.611 -2.414 0.000) 2.902 4.722 ( 5.828 -7.146 0.000) 9.221 4.796 ( 2.135 0.231 0.000) 2.147 5.452 ( -2.345 3.208 0.000) 3.974 5.611 ( -2.734 2.479 0.000) 3.690 5.656 ( -0.148 0.309 0.000) 0.342 5.825 ( -5.001 -3.156 0.000) 5.914 5.943 ( 0.190 -2.399 0.000) 2.407 5.999 ( 4.961 1.157 0.000) 5.094 6.071 ( 1.306 -3.982 0.000) 4.191 6.212 ( -2.882 2.850 0.000) 4.053 6.511 ( -7.612 8.404 0.000) 11.338 7.283 ( 1.459 -1.297 0.000) 1.953 7.479 ( 3.585 -4.140 0.000) 5.476 ======================= Grid point 14 (10/84) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -19.151 7.164 0.000) 20.447 1.236 ( -20.217 -3.480 0.000) 20.515 1.697 ( -21.735 -11.533 0.000) 24.606 2.265 ( 8.337 1.498 0.000) 8.471 2.746 ( 10.008 1.634 0.000) 10.141 2.797 ( 3.789 1.416 0.000) 4.045 3.882 ( -5.981 -0.959 0.000) 6.057 4.472 ( 4.673 -0.108 0.000) 4.674 4.475 ( 11.065 6.567 0.000) 12.867 4.559 ( 2.830 3.501 0.000) 4.501 4.656 ( 1.688 -2.212 0.000) 2.783 4.765 ( 5.901 -3.615 0.000) 6.920 4.874 ( 7.035 -0.455 0.000) 7.049 5.415 ( -3.979 0.330 0.000) 3.992 5.569 ( -4.250 1.156 0.000) 4.404 5.672 ( -0.789 3.196 0.000) 3.292 5.689 ( -6.854 -2.808 0.000) 7.407 5.883 ( -4.949 -5.188 0.000) 7.169 6.008 ( -0.306 -1.934 0.000) 1.958 6.097 ( 4.813 0.924 0.000) 4.901 6.212 ( -0.896 0.435 0.000) 0.996 6.444 ( -8.443 5.167 0.000) 9.899 7.300 ( 2.379 -0.962 0.000) 2.567 7.510 ( 2.531 -1.375 0.000) 2.881 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 238 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 11.372 17.363 0.000) 20.756 1.541 ( 8.597 14.895 0.000) 17.198 1.888 ( 4.428 9.414 0.000) 10.404 2.110 ( -5.327 -9.230 0.000) 10.657 2.484 ( -9.894 -16.364 0.000) 19.123 2.844 ( 2.626 4.263 0.000) 5.007 3.995 ( 4.132 6.849 0.000) 7.999 4.370 ( -2.139 -8.738 0.000) 8.996 4.407 ( -1.423 -2.284 0.000) 2.691 4.546 ( -0.266 -1.082 0.000) 1.114 4.578 ( -6.536 -6.292 0.000) 9.073 4.609 ( -1.182 -1.597 0.000) 1.987 4.809 ( -0.675 -1.249 0.000) 1.420 5.476 ( 0.990 3.716 0.000) 3.846 5.648 ( 1.884 3.229 0.000) 3.739 5.671 ( -0.420 -3.961 0.000) 3.983 5.781 ( 2.900 5.058 0.000) 5.831 5.929 ( 2.702 2.919 0.000) 3.977 5.992 ( -2.775 2.220 0.000) 3.554 6.012 ( -2.864 -4.966 0.000) 5.732 6.260 ( 2.393 1.431 0.000) 2.788 6.630 ( 5.419 6.621 0.000) 8.555 7.249 ( -1.882 -0.348 0.000) 1.914 7.432 ( -2.372 -5.543 0.000) 6.029 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -11.824 19.511 0.000) 22.814 1.742 ( -4.885 8.464 0.000) 9.773 1.967 ( 3.995 -6.922 0.000) 7.992 2.122 ( 6.686 -9.614 0.000) 11.710 2.159 ( 4.082 -7.993 0.000) 8.975 2.897 ( -2.167 3.672 0.000) 4.264 4.123 ( -2.606 5.203 0.000) 5.820 4.227 ( -1.361 0.015 0.000) 1.361 4.384 ( 0.495 -0.803 0.000) 0.944 4.509 ( 5.974 -8.799 0.000) 10.636 4.535 ( -1.273 1.995 0.000) 2.367 4.593 ( 1.735 -2.848 0.000) 3.334 4.800 ( -0.343 0.539 0.000) 0.639 5.519 ( -1.552 4.050 0.000) 4.337 5.622 ( 1.470 -4.200 0.000) 4.450 5.681 ( -1.548 2.670 0.000) 3.086 5.863 ( -0.611 1.080 0.000) 1.241 5.931 ( 1.495 -2.603 0.000) 3.002 5.961 ( -2.274 1.089 0.000) 2.521 6.002 ( 2.924 -0.530 0.000) 2.972 6.286 ( -1.592 1.872 0.000) 2.457 6.706 ( -4.214 6.134 0.000) 7.442 7.253 ( 0.502 1.075 0.000) 1.187 7.358 ( 3.131 -6.683 0.000) 7.380 ======================= Grid point 73 (13/84) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -0.000 -0.000 25.326) 25.326 0.496 ( -0.000 0.000 25.326) 25.326 0.826 ( 0.000 0.000 42.072) 42.072 2.561 ( -0.000 0.000 7.896) 7.896 3.045 ( -0.000 0.000 -1.143) 1.143 3.045 ( -0.000 0.000 -1.143) 1.143 3.715 ( -0.000 0.000 8.486) 8.486 4.657 ( -0.000 0.000 -7.313) 7.313 4.657 ( 0.000 0.000 -7.313) 7.313 4.809 ( 0.000 0.000 -8.074) 8.074 4.809 ( -0.000 0.000 -8.074) 8.074 5.164 ( 0.000 0.000 -0.428) 0.428 5.217 ( -0.000 0.000 0.503) 0.503 5.217 ( -0.000 0.000 0.503) 0.503 5.309 ( 0.000 -0.000 -7.156) 7.156 5.309 ( -0.000 -0.000 -7.156) 7.156 5.769 ( 0.000 0.000 10.014) 10.014 5.769 ( -0.000 -0.000 10.014) 10.014 6.002 ( 0.000 0.000 -3.440) 3.440 6.158 ( 0.000 0.000 1.628) 1.628 6.158 ( 0.000 0.000 1.628) 1.628 6.176 ( -0.000 0.000 -5.377) 5.377 7.502 ( 0.000 -0.000 -1.363) 1.363 7.541 ( 0.000 -0.000 -1.950) 1.950 ======================= Grid point 74 (14/84) ======================= q-point: ( 0.12 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 11.356 6.342 15.105) 19.933 0.617 ( 9.289 5.616 20.148) 22.886 1.165 ( 21.840 12.579 31.827) 40.598 2.526 ( -3.124 -1.807 7.290) 8.134 2.984 ( -5.106 -2.891 0.479) 5.887 3.013 ( -2.751 -1.646 -0.056) 3.207 3.747 ( 2.682 1.551 5.707) 6.494 4.594 ( -4.139 -3.279 -8.248) 9.793 4.608 ( -4.379 -1.459 -7.786) 9.051 4.703 ( -7.130 -4.088 -0.410) 8.229 4.790 ( -2.165 -1.349 -4.388) 5.076 5.031 ( -6.802 -3.977 -1.163) 7.965 5.203 ( -2.734 -2.767 3.148) 5.004 5.253 ( 3.016 3.159 -3.650) 5.692 5.319 ( 1.443 0.897 -4.304) 4.627 5.364 ( 3.496 1.682 -3.750) 5.395 5.689 ( -1.904 -1.123 7.363) 7.687 5.774 ( 1.109 0.165 4.743) 4.873 6.045 ( -0.924 1.595 -1.051) 2.122 6.113 ( -0.694 -2.140 -4.762) 5.267 6.232 ( 6.133 2.712 3.361) 7.501 6.260 ( 4.141 3.326 2.549) 5.891 7.426 ( -6.095 -3.570 1.711) 7.268 7.507 ( 0.394 0.267 -1.677) 1.743 ======================= Grid point 75 (15/84) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 10.308 5.976 14.268) 18.589 0.931 ( 20.137 11.893 1.688) 23.448 1.664 ( 21.589 12.439 22.779) 33.759 2.424 ( -5.860 -3.517 6.257) 9.266 2.843 ( -6.689 -4.199 0.806) 7.938 2.925 ( -5.168 -2.695 3.186) 6.642 3.824 ( 4.032 2.357 1.813) 5.010 4.469 ( -8.943 -1.008 -8.114) 12.118 4.494 ( -2.936 -5.490 -5.614) 8.383 4.596 ( -3.610 -1.423 -2.968) 4.886 4.717 ( -3.463 -2.314 -0.430) 4.187 4.877 ( -5.733 -4.015 3.516) 7.833 5.061 ( -6.865 -4.345 7.223) 10.871 5.358 ( 4.029 3.533 -3.806) 6.573 5.426 ( 5.909 4.313 -9.563) 12.040 5.441 ( 4.468 0.398 -4.976) 6.699 5.664 ( -1.744 0.407 2.324) 2.935 5.813 ( 3.597 -1.747 -3.328) 5.202 6.016 ( -4.697 4.354 -1.330) 6.541 6.102 ( 2.759 -3.510 -1.487) 4.706 6.349 ( 3.649 1.674 7.714) 8.696 6.364 ( 4.007 3.849 4.576) 7.198 7.317 ( -3.454 -2.354 -1.001) 4.298 7.514 ( -0.100 0.123 -2.497) 2.502 ======================= Grid point 76 (16/84) ======================= q-point: ( 0.38 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 5.762 3.739 11.853) 13.700 1.377 ( 18.416 10.458 1.930) 21.266 2.071 ( 9.340 7.167 9.436) 15.088 2.290 ( -1.103 -2.367 8.393) 8.789 2.705 ( -3.940 -5.492 -0.432) 6.773 2.790 ( -7.952 -1.587 6.787) 10.575 3.929 ( 5.358 3.076 0.457) 6.195 4.290 ( -9.880 -2.868 -5.268) 11.559 4.411 ( -1.555 -3.568 -4.744) 6.136 4.520 ( -3.249 -1.099 0.680) 3.497 4.665 ( -0.843 -0.756 -1.213) 1.660 4.784 ( -2.265 -1.773 0.836) 2.996 4.932 ( -3.974 -2.490 5.833) 7.484 5.423 ( 1.090 1.090 1.149) 1.922 5.516 ( 4.822 -0.832 -5.044) 7.027 5.571 ( 4.881 4.840 -12.257) 14.053 5.633 ( -2.909 1.371 -1.563) 3.576 5.823 ( 0.499 -3.800 -12.422) 12.999 5.993 ( -2.071 2.548 0.759) 3.370 6.149 ( 5.345 -0.818 2.566) 5.985 6.380 ( -1.941 1.481 10.457) 10.738 6.444 ( 2.319 1.600 5.429) 6.117 7.267 ( -0.575 -1.030 -2.799) 3.037 7.503 ( -0.932 -0.244 -3.262) 3.401 ======================= Grid point 77 (17/84) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.000 0.000 11.406) 11.406 1.646 ( 0.000 0.000 8.093) 8.093 2.028 ( -0.000 -0.000 -5.135) 5.135 2.449 ( 0.000 0.000 6.375) 6.375 2.575 ( -0.000 -0.000 12.530) 12.530 2.704 ( -0.000 -0.000 1.250) 1.250 4.038 ( 0.000 0.000 1.892) 1.892 4.136 ( -0.000 0.000 -4.399) 4.399 4.380 ( 0.000 0.000 -4.336) 4.336 4.486 ( 0.000 0.000 1.454) 1.454 4.657 ( 0.000 0.000 -2.015) 2.015 4.757 ( 0.000 0.000 -0.238) 0.238 4.887 ( 0.000 -0.000 4.873) 4.873 5.434 ( 0.000 0.000 2.120) 2.120 5.566 ( 0.000 -0.000 -1.844) 1.844 5.602 ( 0.000 0.000 -5.597) 5.597 5.651 ( 0.000 -0.000 -12.312) 12.312 5.792 ( 0.000 -0.000 -14.695) 14.695 5.989 ( 0.000 0.000 1.049) 1.049 6.216 ( 0.000 -0.000 0.971) 0.971 6.348 ( -0.000 0.000 14.022) 14.022 6.472 ( 0.000 -0.000 5.428) 5.428 7.262 ( 0.000 0.000 -3.256) 3.256 7.491 ( 0.000 0.000 -3.566) 3.566 ======================= Grid point 83 (18/84) ======================= q-point: ( 0.12 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 10.127 18.885 3.056) 21.646 0.825 ( 8.874 13.638 14.486) 21.785 1.520 ( 12.028 20.967 25.845) 35.388 2.457 ( -3.049 -5.180 6.518) 8.866 2.891 ( -3.582 -5.994 0.804) 7.029 2.946 ( -2.926 -5.232 2.392) 6.454 3.801 ( 2.182 3.744 2.652) 5.080 4.482 ( -3.570 -7.316 -8.060) 11.456 4.560 ( -2.037 -3.153 -6.644) 7.631 4.620 ( -1.650 -3.538 -2.647) 4.717 4.732 ( -2.916 -4.654 -0.734) 5.541 4.910 ( -4.743 -7.146 2.616) 8.967 5.104 ( -4.940 -7.605 7.891) 12.021 5.310 ( 3.601 4.155 -5.471) 7.756 5.391 ( 3.243 5.320 -8.570) 10.596 5.434 ( 1.859 5.119 -4.108) 6.822 5.688 ( 0.875 -0.756 1.965) 2.280 5.791 ( -1.076 3.886 1.166) 4.198 5.980 ( 0.457 -5.401 -3.439) 6.419 6.156 ( -0.634 2.287 0.347) 2.399 6.296 ( 2.371 4.104 4.223) 6.348 6.359 ( 4.191 5.877 4.581) 8.549 7.341 ( -2.765 -4.344 -0.149) 5.151 7.506 ( -0.130 -0.478 -2.097) 2.155 ======================= Grid point 84 (19/84) ======================= q-point: ( 0.25 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 3.545 17.109 8.586) 19.468 1.208 ( 16.445 15.253 0.647) 22.439 1.915 ( 15.098 11.799 19.704) 27.485 2.321 ( -6.178 -7.144 5.192) 10.778 2.748 ( -6.765 -5.814 -0.317) 8.926 2.845 ( -2.407 -4.469 5.342) 7.369 3.890 ( 3.695 4.370 0.493) 5.744 4.378 ( -1.535 -5.629 -8.210) 10.072 4.448 ( -8.457 -1.734 -4.249) 9.622 4.562 ( -2.627 -2.388 -1.928) 4.040 4.645 ( -0.552 -4.108 -0.360) 4.160 4.782 ( -2.257 -5.135 3.358) 6.538 4.950 ( -4.300 -6.631 8.038) 11.273 5.409 ( 3.206 2.846 -2.693) 5.063 5.476 ( 1.245 3.270 -8.031) 8.760 5.537 ( 4.409 5.313 -7.849) 10.453 5.686 ( -0.377 -0.903 -2.791) 2.958 5.802 ( -1.702 1.944 -5.478) 6.057 5.974 ( 3.210 -2.469 0.280) 4.060 6.151 ( -1.976 3.435 3.091) 5.026 6.364 ( 2.289 0.027 8.475) 8.779 6.483 ( 2.153 7.410 2.085) 7.993 7.264 ( -1.786 -2.771 -1.595) 3.662 7.489 ( -0.082 -2.788 -2.788) 3.944 ======================= Grid point 85 (20/84) ======================= q-point: ( 0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -4.587 15.493 7.646) 17.875 1.598 ( 12.030 11.704 4.113) 17.281 2.073 ( -8.260 -6.441 0.484) 10.486 2.287 ( 15.621 1.022 12.585) 20.085 2.558 ( -6.192 -9.886 7.204) 13.710 2.788 ( -3.366 2.062 0.744) 4.017 4.011 ( 4.708 5.402 0.251) 7.170 4.229 ( -9.983 -3.050 -4.113) 11.220 4.357 ( 0.765 -2.371 -3.868) 4.601 4.509 ( -1.980 0.182 0.072) 1.990 4.625 ( 1.453 -2.913 -1.833) 3.736 4.735 ( 1.286 -3.707 1.097) 4.074 4.851 ( -0.579 -4.512 6.536) 7.963 5.459 ( -0.379 2.836 1.317) 3.150 5.527 ( 2.042 2.017 -10.155) 10.553 5.637 ( 1.525 0.172 -8.689) 8.824 5.661 ( -0.939 0.888 -3.363) 3.603 5.773 ( -0.543 -2.314 -9.860) 10.143 6.008 ( -0.725 3.534 -0.435) 3.634 6.189 ( 3.084 2.861 6.838) 8.028 6.359 ( -1.415 -2.707 9.158) 9.654 6.552 ( -2.922 7.538 1.980) 8.323 7.240 ( 1.185 -1.338 -2.349) 2.951 7.455 ( 0.869 -4.725 -3.099) 5.717 ======================= Grid point 86 (21/84) ======================= q-point: (-0.50 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -11.456 11.321 8.157) 18.054 1.607 ( -16.500 -3.996 4.754) 17.630 2.033 ( 7.291 0.377 -0.583) 7.324 2.317 ( -5.632 -9.266 12.360) 16.442 2.591 ( 14.547 -0.107 10.037) 17.673 2.761 ( -3.005 4.102 -1.876) 5.420 4.015 ( -7.573 -1.437 0.898) 7.761 4.192 ( 5.847 4.533 -4.937) 8.894 4.388 ( 3.934 0.744 -3.150) 5.094 4.502 ( 0.163 1.436 0.702) 1.607 4.627 ( 2.001 -2.768 -1.901) 3.909 4.743 ( 2.949 -2.259 0.587) 3.761 4.850 ( 4.314 -2.058 5.941) 7.625 5.459 ( -2.586 2.171 -0.070) 3.377 5.572 ( -0.126 -0.600 -8.503) 8.525 5.596 ( -0.509 -1.058 -7.617) 7.707 5.636 ( -4.741 0.691 -5.740) 7.477 5.793 ( 4.969 -1.790 -8.000) 9.586 6.005 ( -4.094 3.361 -1.629) 5.542 6.250 ( -3.389 1.186 2.829) 4.571 6.307 ( 3.027 -2.101 13.236) 13.740 6.539 ( -5.655 5.392 2.644) 8.249 7.252 ( 1.085 -0.903 -2.824) 3.157 7.450 ( 3.467 -3.501 -2.869) 5.701 ======================= Grid point 87 (22/84) ======================= q-point: (-0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -16.207 5.615 9.530) 19.622 1.210 ( -21.908 -6.518 0.520) 22.863 1.907 ( -16.308 -6.412 18.091) 25.186 2.330 ( 7.986 0.964 6.322) 10.232 2.782 ( 5.214 1.179 -1.493) 5.550 2.813 ( 8.172 1.508 6.346) 10.456 3.889 ( -5.675 -1.002 0.769) 5.813 4.338 ( 7.162 2.256 -7.925) 10.918 4.488 ( 3.940 3.014 -4.441) 6.658 4.546 ( 3.548 1.532 -0.505) 3.897 4.649 ( 4.041 -1.829 0.099) 4.437 4.795 ( 5.470 -0.994 2.020) 5.915 4.950 ( 8.162 0.251 6.865) 10.669 5.405 ( -4.739 -0.744 -3.210) 5.772 5.493 ( -4.717 -1.941 -10.776) 11.922 5.538 ( -5.947 -0.025 -3.168) 6.738 5.647 ( 1.894 2.326 -4.534) 5.437 5.874 ( 6.002 -1.887 -4.962) 8.013 5.918 ( -7.147 -0.156 -1.343) 7.273 6.188 ( -2.664 0.613 4.073) 4.905 6.341 ( 0.147 -0.502 8.616) 8.632 6.471 ( -7.009 2.392 3.072) 8.018 7.274 ( 2.803 -0.362 -2.156) 3.555 7.485 ( 2.651 -1.105 -2.529) 3.827 ======================= Grid point 92 (23/84) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 11.103 14.962 6.035) 19.585 1.493 ( 6.585 16.141 -1.774) 17.523 2.077 ( 7.055 -0.126 12.604) 14.445 2.167 ( -8.462 -3.036 8.496) 12.369 2.576 ( -8.090 -11.785 8.568) 16.665 2.815 ( 1.880 1.259 -2.550) 3.409 3.999 ( 3.873 7.024 0.264) 8.026 4.278 ( 1.133 -4.935 -8.177) 9.618 4.377 ( -6.986 -5.529 -1.522) 9.038 4.524 ( 0.212 -0.566 -0.341) 0.694 4.591 ( -0.743 -1.687 -1.420) 2.327 4.689 ( -3.278 -4.156 5.101) 7.351 4.839 ( -2.084 -3.948 4.703) 6.484 5.478 ( 1.448 3.852 -1.731) 4.464 5.547 ( 1.019 3.178 -12.060) 12.513 5.619 ( 1.366 3.534 -2.727) 4.668 5.633 ( 0.915 -3.255 -9.100) 9.707 5.771 ( -2.540 -4.409 -4.194) 6.594 6.056 ( 4.110 7.621 -0.240) 8.662 6.199 ( -1.990 2.478 7.671) 8.304 6.334 ( 0.697 -3.417 8.268) 8.973 6.618 ( 4.398 5.715 -1.036) 7.285 7.230 ( -1.273 -0.245 -1.611) 2.068 7.408 ( -2.427 -5.155 -2.327) 6.155 ======================= Grid point 93 (24/84) ======================= q-point: ( 0.38 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -10.493 17.101 1.897) 20.153 1.798 ( 1.415 5.410 4.847) 7.400 1.895 ( -0.232 -8.962 -3.001) 9.454 2.273 ( 4.074 -3.359 14.139) 15.093 2.365 ( 3.414 -6.518 16.130) 17.729 2.841 ( -1.535 2.139 -5.563) 6.155 4.132 ( -1.118 5.628 0.760) 5.788 4.188 ( -4.349 0.133 -5.379) 6.918 4.295 ( 4.772 -4.614 -3.611) 7.556 4.529 ( -1.039 1.621 -0.583) 2.012 4.571 ( 0.981 -2.027 -0.723) 2.365 4.641 ( 2.913 -4.418 6.653) 8.501 4.804 ( 0.339 -0.716 2.205) 2.343 5.523 ( -0.888 3.098 -0.791) 3.319 5.578 ( -0.333 -0.162 -11.033) 11.039 5.593 ( -1.006 1.011 -9.277) 9.386 5.686 ( 3.406 -3.826 -7.979) 9.482 5.695 ( -1.384 -0.163 -1.588) 2.113 6.140 ( -4.683 6.957 1.098) 8.458 6.235 ( 4.793 2.058 10.523) 11.745 6.280 ( -1.816 -5.329 5.006) 7.534 6.683 ( -3.162 4.685 -2.174) 6.056 7.237 ( -0.071 1.445 -1.421) 2.028 7.339 ( 2.958 -5.979 -1.826) 6.916 ======================= Grid point 146 (25/84) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.000 -0.000 23.821) 23.821 0.972 ( 0.000 -0.000 23.821) 23.821 1.612 ( 0.000 0.000 38.947) 38.947 2.761 ( 0.000 0.000 12.061) 12.061 3.012 ( -0.000 0.000 -2.309) 2.309 3.012 ( 0.000 0.000 -2.309) 2.309 3.951 ( -0.000 -0.000 15.609) 15.609 4.480 ( -0.000 0.000 -10.380) 10.380 4.480 ( 0.000 0.000 -10.380) 10.380 4.617 ( 0.000 0.000 -10.905) 10.905 4.617 ( 0.000 0.000 -10.905) 10.905 5.155 ( -0.000 0.000 -0.309) 0.309 5.161 ( -0.000 0.000 -8.157) 8.157 5.161 ( -0.000 -0.000 -8.157) 8.157 5.203 ( 0.000 0.000 -2.306) 2.306 5.203 ( 0.000 0.000 -2.306) 2.306 5.907 ( 0.000 0.000 -6.223) 6.223 5.970 ( 0.000 0.000 10.204) 10.204 5.970 ( 0.000 -0.000 10.204) 10.204 6.034 ( -0.000 0.000 -8.963) 8.963 6.207 ( 0.000 0.000 3.303) 3.303 6.207 ( 0.000 0.000 3.303) 3.303 7.457 ( -0.000 0.000 -3.452) 3.452 7.484 ( -0.000 -0.000 -4.005) 4.005 ======================= Grid point 147 (26/84) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.506 0.275 23.003) 23.010 1.036 ( 5.283 3.059 22.117) 22.944 1.806 ( 14.272 8.258 33.341) 37.196 2.705 ( -4.555 -2.658 10.196) 11.479 2.966 ( -4.207 -2.413 -2.123) 5.294 3.023 ( 0.488 0.281 0.678) 0.881 3.911 ( -2.662 -1.543 10.386) 10.832 4.407 ( -4.841 -2.682 -10.276) 11.672 4.454 ( -1.521 -0.936 -6.837) 7.067 4.615 ( -3.007 -1.395 -7.356) 8.069 4.658 ( 1.714 0.387 -8.704) 8.880 4.962 ( -3.839 -1.857 -4.863) 6.468 5.136 ( 0.747 0.209 -7.899) 7.937 5.182 ( -1.117 0.190 -3.136) 3.335 5.260 ( 2.131 0.385 -3.224) 3.884 5.348 ( 4.149 2.386 -1.011) 4.892 5.793 ( -5.819 -2.308 2.091) 6.600 5.879 ( -4.086 -7.475 5.515) 10.148 5.980 ( -5.804 6.742 -4.500) 9.969 6.065 ( 6.082 -3.382 0.844) 7.010 6.280 ( 4.653 5.476 2.312) 7.549 6.307 ( 7.085 2.261 2.362) 7.803 7.421 ( -4.811 -2.763 -1.906) 5.866 7.456 ( -0.150 -0.099 -3.744) 3.748 ======================= Grid point 148 (27/84) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 12.348 7.176 13.532) 19.674 1.183 ( 7.272 4.024 18.988) 20.727 2.145 ( 13.842 8.675 25.369) 30.173 2.573 ( -6.620 -4.640 8.157) 11.484 2.830 ( -7.204 -4.227 -1.787) 8.542 3.015 ( -1.575 -0.606 5.041) 5.316 3.878 ( 0.390 0.205 3.305) 3.334 4.293 ( -5.727 -2.143 -9.346) 11.169 4.409 ( -2.447 -2.564 -2.161) 4.151 4.521 ( -3.078 -1.632 -4.624) 5.789 4.654 ( -0.629 -1.706 -5.222) 5.530 4.929 ( -3.331 -0.452 0.565) 3.409 5.161 ( -1.965 1.140 -2.788) 3.596 5.202 ( -0.701 1.231 -3.528) 3.801 5.260 ( 5.305 0.639 -8.020) 9.637 5.405 ( 3.825 -1.561 -2.375) 4.765 5.686 ( -6.937 1.277 -1.640) 7.242 5.746 ( -2.557 -7.794 0.630) 8.227 5.988 ( -3.055 9.208 -1.575) 9.829 6.115 ( 6.166 -5.930 2.116) 8.813 6.414 ( 3.105 6.560 0.753) 7.297 6.448 ( 7.271 0.998 2.137) 7.644 7.304 ( -5.021 -2.883 -0.422) 5.806 7.446 ( -0.767 -0.446 -4.400) 4.489 ======================= Grid point 149 (28/84) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 4.804 3.224 16.870) 17.835 1.448 ( 18.962 10.035 5.938) 22.260 2.243 ( -11.714 -3.991 7.110) 14.272 2.514 ( 5.978 1.311 12.528) 13.943 2.710 ( -0.594 -1.949 2.295) 3.069 2.952 ( -4.904 -1.447 8.952) 10.309 3.931 ( 3.979 2.467 -0.783) 4.747 4.173 ( -5.837 -2.702 -7.148) 9.616 4.342 ( -2.063 -1.730 -0.588) 2.756 4.493 ( -0.149 -0.178 -3.244) 3.253 4.632 ( 0.402 -1.767 -1.993) 2.694 4.824 ( -5.861 -1.905 3.201) 6.944 5.055 ( -5.251 -1.265 5.898) 7.997 5.288 ( 3.721 4.676 -11.677) 13.118 5.401 ( 7.325 2.112 -7.996) 11.048 5.446 ( 4.652 -4.853 -5.061) 8.415 5.580 ( -8.495 4.212 -3.847) 10.233 5.638 ( -2.533 -6.030 -2.583) 7.032 6.021 ( -1.577 4.713 1.932) 5.332 6.174 ( 5.392 -2.740 0.566) 6.075 6.504 ( 1.247 4.580 1.476) 4.971 6.543 ( 3.189 -0.575 3.517) 4.783 7.218 ( -2.323 -1.454 -1.610) 3.178 7.422 ( -1.251 -0.664 -4.847) 5.049 ======================= Grid point 150 (29/84) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 206 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 0.000 0.000 16.565) 16.565 1.825 ( 0.000 0.000 9.576) 9.576 1.938 ( 0.000 0.000 -3.601) 3.601 2.560 ( 0.000 0.000 3.318) 3.318 2.787 ( 0.000 0.000 8.053) 8.053 2.845 ( -0.000 -0.000 14.157) 14.157 4.034 ( 0.000 0.000 -6.038) 6.038 4.056 ( -0.000 -0.000 -1.911) 1.911 4.316 ( 0.000 0.000 -0.094) 0.094 4.494 ( 0.000 0.000 -2.039) 2.039 4.630 ( 0.000 0.000 1.021) 1.021 4.755 ( 0.000 0.000 0.177) 0.177 5.002 ( 0.000 0.000 6.354) 6.354 5.357 ( 0.000 0.000 -11.173) 11.173 5.470 ( -0.000 0.000 -13.377) 13.377 5.499 ( 0.000 -0.000 -2.747) 2.747 5.529 ( -0.000 -0.000 -1.224) 1.224 5.542 ( -0.000 0.000 -4.501) 4.501 6.029 ( 0.000 0.000 3.139) 3.139 6.213 ( 0.000 -0.000 -0.961) 0.961 6.544 ( -0.000 0.000 1.231) 1.231 6.554 ( 0.000 -0.000 6.040) 6.040 7.195 ( 0.000 0.000 -2.898) 2.898 7.405 ( 0.000 0.000 -4.894) 4.894 ======================= Grid point 156 (30/84) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 4.658 8.103 16.818) 19.241 1.162 ( 5.228 9.155 19.019) 21.745 2.053 ( 8.865 14.823 28.003) 32.901 2.613 ( -4.067 -6.366 8.536) 11.398 2.875 ( -3.903 -6.735 -2.053) 8.050 3.018 ( -0.554 -1.236 4.001) 4.224 3.880 ( -0.397 -0.639 5.035) 5.091 4.301 ( -3.283 -6.730 -9.770) 12.310 4.453 ( -0.661 -0.283 -3.286) 3.364 4.542 ( -2.196 -3.955 -5.312) 6.977 4.669 ( -1.627 -0.691 -5.275) 5.563 4.916 ( -0.635 -3.458 -1.840) 3.968 5.144 ( 2.900 2.120 -9.521) 10.176 5.207 ( -0.652 -0.231 -1.795) 1.924 5.273 ( 0.140 -0.273 -1.874) 1.899 5.381 ( -0.641 3.860 -2.657) 4.730 5.706 ( -2.765 -8.655 0.712) 9.114 5.808 ( -4.227 3.512 0.632) 5.532 5.942 ( 5.840 -7.011 -0.065) 9.125 6.143 ( -2.724 7.106 -1.389) 7.736 6.346 ( 5.087 3.388 2.238) 6.509 6.430 ( 3.012 7.056 1.531) 7.823 7.337 ( -2.989 -5.222 -0.473) 6.036 7.446 ( -0.557 -0.943 -4.124) 4.267 ======================= Grid point 157 (31/84) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 11.422 11.304 9.616) 18.727 1.358 ( 5.964 12.271 13.755) 19.374 2.336 ( 8.488 9.859 22.134) 25.674 2.433 ( -7.579 -9.585 5.625) 13.452 2.733 ( -4.762 -4.948 -1.065) 6.950 2.974 ( -1.679 -4.036 7.245) 8.462 3.906 ( 2.245 2.817 0.965) 3.729 4.194 ( -2.195 -5.786 -10.137) 11.876 4.404 ( -4.708 0.165 -0.000) 4.710 4.494 ( -0.564 -1.063 -4.203) 4.372 4.615 ( -1.725 -2.190 -2.670) 3.860 4.852 ( -1.785 -5.975 3.276) 7.043 5.107 ( -3.918 -6.110 7.131) 10.175 5.243 ( 4.095 2.363 -8.423) 9.659 5.346 ( 4.338 6.396 -10.042) 12.672 5.402 ( -0.968 2.820 -8.246) 8.769 5.589 ( -1.775 -6.181 -2.022) 6.741 5.779 ( -5.673 4.928 1.018) 7.583 5.981 ( 5.365 -5.852 0.662) 7.967 6.169 ( -1.530 7.864 -1.139) 8.092 6.467 ( 5.458 0.730 2.146) 5.910 6.526 ( 1.519 4.650 1.047) 5.003 7.243 ( -2.873 -3.016 -0.331) 4.178 7.418 ( -0.730 -2.566 -4.450) 5.188 ======================= Grid point 158 (32/84) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -0.706 9.202 13.277) 16.169 1.684 ( 16.065 12.744 4.709) 21.040 2.109 ( -16.705 -9.147 2.916) 19.267 2.549 ( 3.971 1.739 10.199) 11.082 2.675 ( 4.756 -1.326 6.440) 8.115 2.883 ( -3.416 -5.880 9.466) 11.655 3.995 ( 3.770 3.185 -3.024) 5.788 4.107 ( -3.735 -1.964 -7.494) 8.601 4.329 ( -2.410 -1.251 1.419) 3.064 4.492 ( 0.331 0.341 -2.151) 2.203 4.589 ( 1.253 -2.259 -1.078) 2.799 4.767 ( -1.839 -3.289 2.594) 4.575 5.007 ( -1.742 -3.701 8.679) 9.594 5.320 ( 4.558 -0.519 -8.727) 9.860 5.391 ( -2.316 0.132 -11.942) 12.165 5.504 ( 5.481 6.021 -10.046) 12.932 5.520 ( -1.103 -2.631 -0.405) 2.882 5.711 ( -7.496 4.363 -0.257) 8.677 5.993 ( 1.004 -2.599 -0.292) 2.802 6.243 ( 1.049 6.334 0.037) 6.421 6.510 ( 1.035 -2.957 4.512) 5.493 6.580 ( 0.268 3.211 0.113) 3.225 7.197 ( -0.634 -0.463 -1.605) 1.787 7.381 ( 0.389 -3.567 -4.263) 5.572 ======================= Grid point 159 (33/84) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -7.913 4.707 12.588) 15.596 1.705 ( -19.653 -6.938 5.714) 21.611 2.073 ( 15.349 8.319 3.786) 17.865 2.545 ( -1.281 -1.670 8.057) 8.327 2.746 ( -3.516 -3.682 3.741) 6.317 2.836 ( 8.726 -0.481 13.144) 15.784 3.989 ( -4.547 -1.747 -5.498) 7.346 4.107 ( 2.916 2.014 -2.809) 4.522 4.331 ( 2.522 1.614 -1.260) 3.249 4.496 ( -0.341 0.195 -2.447) 2.478 4.609 ( 3.087 -1.932 1.290) 3.863 4.752 ( 2.489 -0.421 0.745) 2.632 4.991 ( 2.722 -0.714 7.698) 8.197 5.323 ( -4.461 -1.752 -12.958) 13.816 5.400 ( 6.443 -2.198 -6.909) 9.700 5.464 ( -3.121 -1.167 -4.368) 5.494 5.609 ( -5.581 2.271 0.129) 6.027 5.667 ( 2.863 7.418 -6.218) 10.094 5.966 ( -1.413 -2.418 -1.289) 3.083 6.286 ( -2.837 4.263 1.049) 5.227 6.477 ( -0.216 -3.855 3.478) 5.196 6.589 ( -1.746 1.191 1.527) 2.607 7.200 ( 0.796 0.484 -1.954) 2.164 7.379 ( 2.860 -2.219 -4.129) 5.491 ======================= Grid point 160 (34/84) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -14.939 -3.651 8.999) 17.819 1.368 ( -14.512 0.088 14.561) 20.558 2.277 ( -3.760 1.318 17.347) 17.799 2.494 ( 3.543 -1.887 10.794) 11.516 2.742 ( 5.471 0.970 -2.444) 6.070 2.961 ( 5.378 0.288 8.084) 9.713 3.905 ( -3.377 -0.443 0.267) 3.416 4.184 ( 5.810 -0.296 -7.634) 9.598 4.414 ( 2.768 3.555 -2.205) 5.016 4.495 ( 0.725 -0.064 -3.747) 3.817 4.640 ( 2.469 -1.070 -1.605) 3.133 4.829 ( 6.010 -0.305 1.452) 6.190 5.086 ( 7.353 1.928 5.959) 9.659 5.221 ( -5.601 -0.849 -11.635) 12.941 5.368 ( -6.040 -1.896 -6.776) 9.273 5.460 ( -0.601 -2.750 -4.283) 5.125 5.569 ( 3.325 1.577 -1.414) 3.942 5.802 ( 2.803 9.019 -2.898) 9.879 5.897 ( -2.033 -5.251 -0.416) 5.646 6.243 ( -4.520 0.668 1.706) 4.877 6.423 ( -3.251 -1.874 0.755) 3.828 6.542 ( -4.469 -0.527 1.985) 4.918 7.244 ( 3.898 0.912 -0.587) 4.047 7.417 ( 2.662 -0.612 -4.347) 5.134 ======================= Grid point 165 (35/84) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 9.223 13.640 4.752) 17.138 1.603 ( 5.311 12.973 10.276) 17.381 2.199 ( -5.126 -14.249 4.248) 15.728 2.499 ( 2.121 6.213 19.637) 20.705 2.675 ( -3.337 -0.073 -2.749) 4.324 2.851 ( -2.428 -8.449 9.856) 13.207 3.976 ( 2.334 3.498 -4.499) 6.158 4.124 ( -0.254 -0.682 -5.989) 6.033 4.355 ( -3.082 -5.075 -0.600) 5.968 4.495 ( 0.146 1.045 -2.318) 2.547 4.576 ( -2.006 -1.874 -0.098) 2.748 4.750 ( -1.293 -3.758 2.643) 4.773 4.991 ( -1.884 -4.681 8.903) 10.233 5.299 ( 0.661 3.164 -8.905) 9.473 5.392 ( 0.272 -2.512 -10.768) 11.060 5.474 ( 3.715 3.598 -6.391) 8.221 5.569 ( -2.925 4.736 -0.761) 5.618 5.763 ( -0.801 -6.510 0.717) 6.598 5.977 ( 3.744 4.541 -5.541) 8.083 6.294 ( -0.417 5.106 1.945) 5.480 6.459 ( 1.512 -1.871 2.991) 3.838 6.598 ( 1.296 2.816 -1.265) 3.348 7.206 ( -0.521 -0.476 -0.534) 0.885 7.350 ( -2.178 -4.022 -3.487) 5.751 ======================= Grid point 166 (36/84) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -7.413 11.796 6.964) 15.576 1.880 ( 9.528 0.862 2.174) 9.811 1.918 ( -6.970 -5.094 6.463) 10.784 2.581 ( -3.336 1.992 12.674) 13.256 2.676 ( 7.796 1.635 8.446) 11.610 2.735 ( -1.266 -8.294 4.864) 9.698 4.011 ( 0.064 -0.431 -11.384) 11.392 4.149 ( -2.535 4.421 -0.043) 5.096 4.273 ( 2.323 -3.868 0.276) 4.520 4.510 ( -0.477 1.233 -1.536) 2.026 4.549 ( 1.191 -1.789 -0.442) 2.194 4.717 ( 0.626 -1.486 2.597) 3.056 4.947 ( 0.771 -1.757 10.759) 10.929 5.331 ( 1.539 1.272 -9.613) 9.819 5.360 ( -1.148 -2.313 -11.286) 11.578 5.536 ( -4.767 3.552 -1.294) 6.084 5.616 ( 6.139 4.542 -4.521) 8.874 5.675 ( -2.111 -6.384 -0.169) 6.726 6.035 ( -2.646 4.163 -7.280) 8.793 6.345 ( -0.242 3.740 2.705) 4.622 6.431 ( 0.798 -4.243 4.909) 6.537 6.628 ( -0.822 1.484 -3.476) 3.868 7.211 ( -0.948 1.970 -1.014) 2.410 7.297 ( 2.342 -4.290 -2.344) 5.420 ======================= Grid point 219 (37/84) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -0.000 0.000 21.569) 21.569 1.412 ( 0.000 0.000 21.569) 21.569 2.315 ( 0.000 -0.000 33.325) 33.325 2.953 ( -0.000 0.000 -4.035) 4.035 2.953 ( 0.000 0.000 -4.035) 4.035 3.004 ( 0.000 0.000 12.616) 12.616 4.278 ( 0.000 0.000 -10.060) 10.060 4.278 ( 0.000 0.000 -10.060) 10.060 4.296 ( 0.000 0.000 19.370) 19.370 4.411 ( 0.000 -0.000 -10.027) 10.027 4.411 ( 0.000 0.000 -10.027) 10.027 4.999 ( -0.000 0.000 -8.253) 8.253 4.999 ( -0.000 0.000 -8.253) 8.253 5.127 ( -0.000 -0.000 -5.401) 5.401 5.127 ( 0.000 -0.000 -5.401) 5.401 5.157 ( 0.000 0.000 0.646) 0.646 5.769 ( -0.000 0.000 -7.795) 7.795 5.845 ( 0.000 -0.000 -10.091) 10.091 6.151 ( -0.000 0.000 8.454) 8.454 6.151 ( 0.000 0.000 8.454) 8.454 6.280 ( 0.000 -0.000 4.083) 4.083 6.280 ( 0.000 0.000 4.083) 4.083 7.367 ( -0.000 -0.000 -5.771) 5.771 7.387 ( 0.000 0.000 -5.926) 5.926 ======================= Grid point 220 (38/84) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -1.749 -0.948 21.738) 21.829 1.452 ( 3.492 1.945 20.754) 21.136 2.421 ( 8.200 4.771 29.622) 31.104 2.851 ( -6.159 -3.749 2.228) 7.546 2.906 ( -4.265 -2.270 -4.170) 6.382 3.069 ( 2.886 1.641 6.149) 6.988 4.056 ( -8.910 -5.053 1.636) 10.373 4.216 ( -4.007 -2.356 -9.065) 10.187 4.393 ( 1.611 -1.301 -2.441) 3.201 4.459 ( -0.176 5.263 -8.841) 10.290 4.517 ( 7.039 0.452 0.853) 7.104 4.868 ( -4.749 -0.965 -4.806) 6.825 4.967 ( 0.713 -1.873 -8.641) 8.870 5.120 ( -3.737 3.920 -3.546) 6.474 5.157 ( 3.758 -3.280 -7.160) 8.727 5.301 ( 6.103 3.637 -3.249) 7.812 5.757 ( -1.959 -0.338 -4.827) 5.221 5.840 ( 0.429 -1.009 -6.177) 6.274 6.040 ( -8.865 -2.060 7.203) 11.607 6.136 ( 1.787 -2.088 5.564) 6.206 6.330 ( 2.137 3.133 2.689) 4.649 6.353 ( 5.199 1.821 2.350) 5.989 7.358 ( -2.063 -1.224 -4.799) 5.365 7.364 ( -0.759 -0.405 -5.392) 5.461 ======================= Grid point 221 (39/84) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 4.398 3.020 17.747) 18.531 1.555 ( 5.632 2.587 19.010) 19.995 2.586 ( -0.769 1.815 16.172) 16.291 2.698 ( -2.663 -4.729 5.612) 7.807 2.794 ( -4.027 -1.188 -0.390) 4.216 3.112 ( 0.883 0.481 5.617) 5.706 3.916 ( -3.846 -1.332 0.049) 4.070 4.120 ( -3.857 -3.618 -8.276) 9.822 4.402 ( 1.707 -2.284 -3.302) 4.363 4.447 ( -4.881 2.344 -1.273) 5.562 4.566 ( 2.269 -1.647 -0.790) 2.913 4.875 ( 1.617 3.453 -5.943) 7.061 5.057 ( 4.162 3.744 -5.411) 7.786 5.088 ( -1.787 4.128 -4.040) 6.046 5.165 ( 1.993 -4.533 -7.229) 8.762 5.352 ( 1.252 -4.451 -2.122) 5.087 5.670 ( -6.416 -0.112 0.792) 6.466 5.814 ( -4.901 -6.393 4.659) 9.306 5.945 ( -0.856 8.769 -2.815) 9.249 6.168 ( 5.230 -5.535 3.175) 8.251 6.402 ( 1.794 5.023 -1.391) 5.513 6.456 ( 4.826 1.473 -0.939) 5.133 7.286 ( -3.795 -2.263 -1.898) 4.809 7.349 ( -0.933 -0.470 -5.504) 5.602 ======================= Grid point 222 (40/84) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 9.714 8.444 9.974) 16.283 1.678 ( 7.477 0.726 17.198) 18.767 2.333 ( -16.324 -8.188 2.257) 18.402 2.637 ( -3.687 -1.848 1.521) 4.396 2.873 ( 6.701 2.834 11.855) 13.910 3.110 ( -1.084 -0.381 7.290) 7.380 3.889 ( -0.670 2.453 -3.128) 4.031 4.021 ( -2.486 -5.430 -7.820) 9.840 4.391 ( -1.820 0.074 2.959) 3.475 4.413 ( 0.090 0.320 -4.580) 4.592 4.615 ( 4.758 0.442 1.565) 5.029 4.887 ( -4.473 -1.219 2.282) 5.168 5.045 ( -2.231 5.756 -9.257) 11.127 5.115 ( -2.109 1.398 -6.700) 7.161 5.258 ( 5.045 -0.011 -3.784) 6.307 5.328 ( 8.253 -8.984 -2.213) 12.398 5.580 ( -5.982 3.410 2.051) 7.184 5.651 ( -7.278 -3.370 2.913) 8.534 6.047 ( 0.608 8.750 -0.177) 8.773 6.185 ( 4.601 -8.096 1.079) 9.375 6.479 ( 1.521 4.284 -3.346) 5.645 6.535 ( 2.979 0.738 -3.675) 4.788 7.203 ( -3.033 -1.887 -0.577) 3.618 7.325 ( -1.049 -0.504 -4.973) 5.108 ======================= Grid point 223 (41/84) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 0.000 0.000 14.641) 14.641 1.916 ( 0.000 0.000 2.583) 2.583 1.997 ( -0.000 -0.000 7.866) 7.866 2.592 ( 0.000 0.000 0.900) 0.900 2.958 ( -0.000 -0.000 7.897) 7.897 3.088 ( 0.000 0.000 10.432) 10.432 3.914 ( 0.000 0.000 -5.583) 5.583 3.954 ( 0.000 -0.000 -6.881) 6.881 4.377 ( 0.000 0.000 3.284) 3.284 4.418 ( 0.000 0.000 -4.825) 4.825 4.708 ( -0.000 -0.000 6.306) 6.306 4.776 ( 0.000 0.000 3.097) 3.097 5.056 ( 0.000 0.000 -5.730) 5.730 5.120 ( 0.000 0.000 -13.173) 13.173 5.254 ( 0.000 0.000 -2.476) 2.476 5.440 ( 0.000 0.000 -0.955) 0.955 5.518 ( 0.000 0.000 1.317) 1.317 5.556 ( 0.000 -0.000 1.820) 1.820 6.102 ( 0.000 0.000 4.162) 4.162 6.178 ( 0.000 0.000 -2.927) 2.927 6.517 ( 0.000 0.000 -3.520) 3.520 6.564 ( 0.000 0.000 -4.416) 4.416 7.165 ( 0.000 0.000 -0.521) 0.521 7.312 ( 0.000 0.000 -4.587) 4.587 ======================= Grid point 229 (42/84) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 1.206 1.620 19.825) 19.927 1.532 ( 3.134 6.081 18.959) 20.156 2.566 ( 5.588 7.964 24.156) 26.041 2.733 ( -5.882 -6.977 2.518) 9.466 2.819 ( -2.800 -6.612 -3.511) 7.993 3.103 ( 0.663 1.234 5.665) 5.835 3.949 ( -2.133 -4.809 1.101) 5.375 4.121 ( -4.100 -5.562 -8.566) 11.006 4.401 ( -2.108 0.100 -5.840) 6.210 4.484 ( 5.023 -0.919 0.314) 5.116 4.567 ( -3.167 2.906 -1.790) 4.656 4.879 ( 5.520 -0.185 -1.708) 5.781 4.953 ( -2.676 1.543 -8.999) 9.515 5.068 ( 2.147 0.439 -8.801) 9.070 5.259 ( 1.390 2.194 -2.839) 3.848 5.323 ( -3.282 1.894 -2.942) 4.797 5.730 ( -0.199 -8.420 1.040) 8.486 5.797 ( -3.309 3.852 -1.849) 5.404 5.972 ( 4.636 -8.208 2.864) 9.853 6.137 ( -5.250 5.731 1.687) 7.953 6.387 ( 4.585 1.566 1.609) 5.105 6.428 ( 1.458 5.344 -1.164) 5.660 7.312 ( -1.988 -3.331 -2.380) 4.551 7.350 ( -0.563 -1.086 -5.695) 5.825 ======================= Grid point 230 (43/84) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 8.311 6.600 13.984) 17.555 1.654 ( 2.808 7.453 16.011) 17.882 2.499 ( -11.391 -9.830 1.060) 15.083 2.668 ( -3.119 -1.837 2.577) 4.443 2.777 ( 6.009 1.681 14.101) 15.420 3.107 ( -0.161 -1.264 6.529) 6.652 3.906 ( 0.109 -1.823 -1.483) 2.353 4.006 ( -3.120 -3.689 -8.591) 9.857 4.382 ( -0.066 -1.190 -5.057) 5.196 4.485 ( -3.355 1.220 4.775) 5.962 4.564 ( 1.087 0.892 -1.697) 2.203 4.886 ( 0.400 -3.551 -0.644) 3.631 5.078 ( 8.724 1.256 -10.758) 13.908 5.128 ( 3.310 3.254 -5.509) 7.204 5.236 ( -2.791 -3.427 -0.935) 4.518 5.252 ( -7.092 6.116 -1.644) 9.508 5.612 ( -2.920 -5.030 3.062) 6.573 5.806 ( -5.011 3.700 1.776) 6.477 5.990 ( 7.704 -9.489 -0.862) 12.253 6.132 ( -2.158 8.100 -1.231) 8.473 6.478 ( 4.372 0.835 -0.805) 4.524 6.497 ( 1.114 3.545 -3.511) 5.112 7.237 ( -3.056 -2.415 -0.849) 3.986 7.325 ( -0.567 -1.956 -4.959) 5.361 ======================= Grid point 231 (44/84) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 3.186 4.083 14.905) 15.779 1.781 ( 9.871 10.658 5.478) 15.525 2.177 ( -15.450 -7.624 3.907) 17.667 2.586 ( -1.372 -3.591 -1.401) 4.091 2.903 ( 5.440 0.721 12.332) 13.498 3.077 ( -0.491 -3.128 9.310) 9.834 3.868 ( 0.489 -6.225 -8.447) 10.504 3.990 ( -0.534 5.268 -4.772) 7.128 4.360 ( 0.087 -3.238 -2.371) 4.014 4.454 ( -2.259 2.296 0.850) 3.331 4.619 ( 5.142 -0.600 4.434) 6.817 4.821 ( -3.213 -3.880 2.529) 5.637 5.113 ( -0.031 -2.218 -8.721) 8.998 5.147 ( -6.670 3.281 -3.620) 8.268 5.250 ( 1.337 3.994 1.263) 4.397 5.308 ( 8.894 2.710 -6.366) 11.268 5.540 ( -1.423 -2.105 1.686) 3.050 5.711 ( -9.190 4.003 0.378) 10.031 6.001 ( 3.891 -8.809 0.526) 9.644 6.220 ( 1.805 7.878 -1.920) 8.307 6.517 ( -0.324 -1.159 -3.236) 3.453 6.542 ( 2.244 0.462 -3.654) 4.312 7.180 ( -1.722 -0.211 -0.558) 1.822 7.299 ( 0.189 -2.141 -4.095) 4.625 ======================= Grid point 232 (45/84) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -8.379 -2.169 10.896) 13.915 1.856 ( -12.349 -1.827 10.458) 16.285 2.146 ( 15.416 9.279 3.171) 18.271 2.581 ( 3.463 -0.748 -0.991) 3.679 2.919 ( -2.584 -3.687 10.455) 11.383 3.070 ( 2.897 -1.308 10.504) 10.975 3.840 ( 2.053 -3.283 -8.130) 9.005 4.034 ( -0.364 3.621 -5.028) 6.207 4.344 ( 2.049 -2.338 -0.852) 3.223 4.447 ( -1.249 2.403 -0.113) 2.710 4.658 ( -0.197 -4.228 2.837) 5.095 4.792 ( 3.700 0.964 4.276) 5.736 5.062 ( -5.024 1.245 -13.049) 14.038 5.096 ( -1.013 0.360 0.660) 1.261 5.318 ( -0.488 2.504 -2.588) 3.634 5.401 ( 5.466 -5.746 0.590) 7.953 5.557 ( -4.612 8.865 -3.750) 10.673 5.626 ( 0.576 2.525 1.066) 2.801 5.962 ( 0.972 -7.110 0.433) 7.189 6.298 ( -1.167 5.385 0.265) 5.516 6.467 ( -1.892 -3.951 -3.329) 5.502 6.558 ( -0.409 -0.617 -4.793) 4.849 7.183 ( 1.153 1.517 -0.306) 1.930 7.298 ( 1.679 -1.342 -4.253) 4.766 ======================= Grid point 233 (46/84) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -9.027 -2.730 13.839) 16.747 1.674 ( -9.220 -0.339 16.271) 18.705 2.474 ( 13.348 5.623 3.229) 14.840 2.677 ( 6.397 2.400 -0.823) 6.882 2.788 ( -6.575 -5.347 14.735) 16.998 3.106 ( 1.410 -0.356 6.941) 7.091 3.873 ( 2.982 0.971 -3.530) 4.722 4.052 ( 2.760 -2.025 -5.999) 6.907 4.379 ( 2.442 -0.228 -3.926) 4.629 4.465 ( -0.309 3.848 2.033) 4.363 4.600 ( -1.698 -1.646 -1.473) 2.786 4.867 ( 3.287 -1.363 2.913) 4.598 4.987 ( -4.366 0.930 -12.350) 13.132 5.118 ( 0.707 0.667 -4.095) 4.209 5.246 ( -3.900 -0.564 -2.511) 4.673 5.418 ( -1.266 -5.660 -1.934) 6.114 5.571 ( 4.198 5.560 2.010) 7.251 5.771 ( 5.287 8.285 0.190) 9.830 5.900 ( -0.876 -5.041 0.371) 5.130 6.260 ( -4.089 -3.658 0.247) 5.492 6.414 ( -2.434 1.139 -0.949) 2.850 6.516 ( -3.463 -1.088 -4.152) 5.515 7.239 ( 3.530 1.348 -0.483) 3.809 7.323 ( 2.039 -0.418 -5.229) 5.628 ======================= Grid point 238 (47/84) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 8.014 10.673 9.465) 16.362 1.820 ( 2.081 8.982 11.811) 14.983 2.269 ( -6.068 -13.530 2.753) 15.082 2.576 ( -2.930 -5.499 -5.065) 8.030 2.857 ( 1.694 4.871 15.973) 16.784 3.058 ( -1.757 -3.684 9.755) 10.574 3.817 ( -1.271 -4.222 -9.638) 10.598 4.050 ( 0.537 4.993 -3.497) 6.119 4.326 ( -1.506 -4.547 -4.165) 6.347 4.491 ( 1.164 0.052 3.323) 3.522 4.581 ( -2.213 0.520 0.764) 2.398 4.812 ( -0.587 -3.205 3.459) 4.752 5.092 ( 1.311 0.495 -2.180) 2.592 5.157 ( 7.664 1.717 -5.463) 9.568 5.285 ( -5.295 1.869 -3.065) 6.397 5.325 ( -0.815 3.584 -1.671) 4.038 5.576 ( -3.054 2.331 0.709) 3.907 5.769 ( 2.896 -10.659 -0.514) 11.058 5.892 ( 1.034 2.651 -2.581) 3.842 6.286 ( -1.341 7.069 -1.992) 7.466 6.469 ( 3.005 -1.906 -1.028) 3.704 6.542 ( -0.354 1.222 -4.879) 5.042 7.203 ( -0.756 -0.943 -0.280) 1.240 7.279 ( -1.239 -2.443 -3.831) 4.709 ======================= Grid point 239 (48/84) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -5.949 5.692 9.558) 12.615 1.949 ( 5.447 2.944 4.819) 7.846 2.052 ( -2.845 -3.112 6.699) 7.915 2.513 ( 1.594 -2.875 -6.679) 7.444 2.922 ( -0.126 1.404 13.620) 13.693 3.000 ( 1.757 -3.839 12.825) 13.502 3.779 ( 1.054 -2.322 -11.632) 11.908 4.112 ( -2.467 6.181 -3.827) 7.677 4.263 ( 2.486 -5.760 -3.137) 7.014 4.498 ( -1.885 2.471 1.928) 3.657 4.575 ( 2.921 -3.364 3.177) 5.472 4.780 ( -0.173 -0.474 3.628) 3.662 5.117 ( -1.144 2.010 1.647) 2.839 5.188 ( -4.205 1.573 -3.359) 5.607 5.252 ( 4.247 -2.729 0.494) 5.072 5.403 ( -2.411 4.401 -8.191) 9.606 5.574 ( 3.192 4.795 -0.340) 5.770 5.675 ( -1.934 -7.331 -0.472) 7.597 5.924 ( -0.492 0.771 -3.920) 4.025 6.351 ( -0.150 5.138 -1.528) 5.363 6.450 ( -0.070 -4.307 -2.192) 4.834 6.549 ( 0.390 0.026 -4.632) 4.648 7.197 ( -0.817 1.624 -0.856) 2.010 7.250 ( 1.366 -2.544 -2.591) 3.880 ======================= Grid point 292 (49/84) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 0.000 0.000 18.968) 18.968 1.804 ( -0.000 0.000 18.968) 18.968 2.848 ( 0.000 0.000 -7.007) 7.007 2.848 ( 0.000 -0.000 -7.007) 7.007 2.882 ( -0.000 0.000 24.858) 24.858 3.232 ( -0.000 0.000 10.567) 10.567 4.111 ( 0.000 0.000 -6.756) 6.756 4.111 ( -0.000 -0.000 -6.756) 6.756 4.239 ( -0.000 0.000 -7.727) 7.727 4.239 ( -0.000 0.000 -7.727) 7.727 4.670 ( 0.000 0.000 18.515) 18.515 4.856 ( -0.000 0.000 -6.192) 6.192 4.856 ( 0.000 0.000 -6.192) 6.192 5.005 ( 0.000 0.000 -6.839) 6.839 5.005 ( 0.000 0.000 -6.839) 6.839 5.182 ( -0.000 0.000 1.828) 1.828 5.617 ( 0.000 0.000 -7.564) 7.564 5.659 ( 0.000 -0.000 -8.781) 8.781 6.292 ( 0.000 -0.000 6.011) 6.011 6.292 ( -0.000 0.000 6.011) 6.011 6.355 ( 0.000 -0.000 3.480) 3.480 6.355 ( -0.000 0.000 3.480) 3.480 7.241 ( -0.000 0.000 -6.840) 6.840 7.261 ( 0.000 0.000 -6.872) 6.872 ======================= Grid point 293 (50/84) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -2.239 -1.233 19.007) 19.178 1.832 ( 2.462 1.352 18.446) 18.659 2.785 ( -5.616 -3.197 -6.871) 9.432 2.808 ( -3.283 -1.927 -6.096) 7.187 2.930 ( 3.779 2.195 22.086) 22.514 3.240 ( 0.458 0.253 9.420) 9.435 4.018 ( -6.173 -3.191 -2.986) 7.563 4.068 ( -2.916 -2.176 -5.989) 7.008 4.264 ( 2.270 -0.716 -7.739) 8.097 4.283 ( 1.924 3.408 -8.866) 9.691 4.719 ( 0.051 -2.690 10.311) 10.656 4.783 ( -5.317 1.950 -3.693) 6.761 4.845 ( 5.157 0.510 -0.483) 5.204 4.994 ( -0.831 -0.402 -8.527) 8.576 5.047 ( 2.000 1.107 -4.911) 5.417 5.253 ( 4.466 2.409 -1.002) 5.172 5.646 ( 2.320 1.931 -5.891) 6.620 5.720 ( 4.518 2.134 -6.051) 7.847 6.174 ( -8.734 -4.318 6.298) 11.601 6.247 ( -1.872 -1.798 5.406) 5.997 6.374 ( 1.033 -1.238 1.707) 2.348 6.393 ( 1.156 2.534 1.689) 3.257 7.240 ( -0.216 -0.188 -6.450) 6.456 7.259 ( -0.319 -0.127 -5.782) 5.792 ======================= Grid point 294 (51/84) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -0.058 0.363 17.037) 17.041 1.905 ( 4.117 1.761 16.944) 17.525 2.603 ( -10.508 -5.755 -5.537) 13.198 2.719 ( -4.303 -2.407 -4.213) 6.485 3.019 ( 3.465 2.151 15.824) 16.342 3.244 ( 0.066 -0.251 7.573) 7.577 3.899 ( -4.929 -0.965 -0.958) 5.113 3.986 ( -2.797 -4.322 -5.230) 7.339 4.291 ( 2.677 -2.553 -7.127) 8.029 4.334 ( -1.240 4.797 -9.452) 10.672 4.673 ( 0.630 -1.396 7.143) 7.305 4.745 ( -0.281 1.491 -5.969) 6.159 4.949 ( -0.168 -1.393 -8.801) 8.912 5.034 ( 3.060 6.559 1.034) 7.311 5.101 ( 6.372 0.174 2.342) 6.790 5.313 ( 1.906 -1.300 -1.700) 2.866 5.688 ( -1.909 2.225 0.401) 2.959 5.833 ( 7.278 1.556 -3.638) 8.284 5.957 ( -11.691 -2.818 5.073) 13.052 6.231 ( 2.576 -3.147 2.980) 5.041 6.369 ( 0.521 -1.213 -2.108) 2.488 6.427 ( -0.531 3.207 -1.615) 3.630 7.221 ( -1.295 -1.431 -4.642) 5.028 7.248 ( -0.857 0.107 -4.607) 4.687 ======================= Grid point 295 (52/84) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 4.209 3.591 11.304) 12.585 1.993 ( 4.849 0.382 14.684) 15.469 2.342 ( -12.807 -5.927 -0.915) 14.142 2.633 ( -3.055 -1.672 -2.167) 4.101 3.069 ( 0.676 0.841 8.496) 8.564 3.244 ( 0.483 -0.552 6.715) 6.755 3.841 ( -3.135 3.037 -1.303) 4.556 3.902 ( -0.798 -6.110 -3.746) 7.211 4.303 ( 2.200 -3.138 -7.089) 8.058 4.338 ( -2.757 3.829 -8.701) 9.898 4.737 ( 5.077 3.544 7.921) 10.054 4.791 ( 2.840 2.253 -7.071) 7.946 4.910 ( -0.584 -4.073 -11.366) 12.088 5.037 ( -6.085 2.386 6.929) 9.526 5.266 ( 6.462 1.302 2.992) 7.239 5.345 ( 6.694 -1.512 1.818) 7.099 5.631 ( -4.621 0.073 2.827) 5.418 5.736 ( -10.156 -2.738 5.057) 11.671 5.992 ( 5.303 5.941 -4.918) 9.360 6.226 ( 1.906 -7.292 2.865) 8.063 6.394 ( 2.104 1.306 -6.126) 6.607 6.440 ( -1.514 3.136 -4.454) 5.654 7.176 ( -1.704 -1.684 -2.285) 3.311 7.234 ( -0.800 0.065 -4.412) 4.485 ======================= Grid point 296 (53/84) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 206 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 0.000 0.000 6.351) 6.351 2.088 ( 0.000 0.000 12.411) 12.411 2.117 ( -0.000 -0.000 4.434) 4.434 2.597 ( 0.000 0.000 -1.078) 1.078 3.074 ( 0.000 -0.000 5.115) 5.115 3.246 ( 0.000 0.000 6.387) 6.387 3.845 ( -0.000 0.000 -3.679) 3.679 3.851 ( 0.000 -0.000 -0.610) 0.610 4.306 ( 0.000 0.000 -7.269) 7.269 4.331 ( 0.000 0.000 -8.339) 8.339 4.845 ( -0.000 -0.000 -2.811) 2.811 4.848 ( 0.000 0.000 -10.194) 10.194 4.884 ( -0.000 -0.000 0.187) 0.187 4.930 ( 0.000 0.000 11.242) 11.242 5.315 ( 0.000 0.000 4.664) 4.664 5.459 ( 0.000 0.000 2.197) 2.197 5.587 ( -0.000 0.000 1.085) 1.085 5.590 ( 0.000 -0.000 5.117) 5.117 6.090 ( 0.000 0.000 -5.854) 5.854 6.181 ( 0.000 0.000 3.822) 3.822 6.428 ( -0.000 0.000 -8.515) 8.515 6.438 ( 0.000 -0.000 -3.897) 3.897 7.150 ( 0.000 -0.000 -1.372) 1.372 7.227 ( -0.000 -0.000 -4.298) 4.298 ======================= Grid point 302 (54/84) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -0.398 -1.150 18.143) 18.184 1.884 ( 1.881 3.918 17.196) 17.737 2.673 ( -4.629 -8.365 -6.143) 11.364 2.734 ( -2.984 -5.207 -5.203) 7.943 2.996 ( 2.396 4.005 18.185) 18.775 3.243 ( -0.148 0.017 8.035) 8.037 3.938 ( -1.075 -6.080 -1.396) 6.330 3.984 ( -5.057 -3.522 -5.102) 8.001 4.267 ( -1.088 0.259 -7.690) 7.771 4.366 ( 5.019 4.364 -9.455) 11.560 4.654 ( -3.312 -2.517 3.480) 5.424 4.789 ( 1.505 -1.102 -4.059) 4.467 4.903 ( -1.471 -2.310 -3.836) 4.714 4.954 ( 4.305 8.003 3.950) 9.909 5.168 ( 3.526 5.680 -5.803) 8.853 5.282 ( -1.288 1.292 -0.788) 1.987 5.706 ( 5.780 1.215 -3.204) 6.719 5.764 ( -2.425 3.070 -1.584) 4.221 6.044 ( -2.095 -9.039 4.273) 10.215 6.208 ( -3.626 0.220 4.969) 6.156 6.369 ( -1.124 0.597 -3.069) 3.322 6.428 ( 2.779 0.449 0.735) 2.910 7.232 ( -0.985 -0.505 -5.758) 5.864 7.248 ( -0.051 -1.200 -4.314) 4.478 ======================= Grid point 303 (55/84) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 3.109 2.790 14.270) 14.869 1.956 ( 1.817 3.602 14.808) 15.348 2.474 ( -9.313 -7.428 -3.267) 12.353 2.629 ( -2.126 -6.587 -3.778) 7.886 3.067 ( 1.750 2.514 12.971) 13.327 3.233 ( -0.443 -0.760 6.512) 6.571 3.835 ( -1.597 -9.429 -4.316) 10.492 3.912 ( -2.380 2.229 -1.487) 3.584 4.248 ( 0.073 -2.557 -8.676) 9.045 4.457 ( -2.162 6.935 -8.159) 10.924 4.635 ( 4.756 -2.736 5.242) 7.588 4.797 ( 0.411 2.659 -5.650) 6.257 4.904 ( 0.550 0.926 -4.952) 5.068 5.128 ( 8.590 3.550 4.206) 10.202 5.207 ( -7.416 4.061 1.048) 8.520 5.275 ( 2.844 1.342 0.496) 3.184 5.680 ( -4.177 -4.299 3.185) 6.788 5.844 ( 3.757 2.053 1.168) 4.438 5.926 ( -1.892 -5.305 -3.544) 6.655 6.166 ( -1.073 0.735 4.114) 4.315 6.383 ( 0.958 1.759 -7.010) 7.290 6.466 ( 1.141 0.326 -1.371) 1.813 7.194 ( -2.094 -1.220 -3.558) 4.305 7.237 ( -0.101 -1.215 -3.960) 4.144 ======================= Grid point 304 (56/84) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 4.490 6.650 6.740) 10.479 1.996 ( 1.625 0.183 12.389) 12.496 2.248 ( -9.648 -3.833 3.200) 10.863 2.553 ( 1.052 -6.259 -2.167) 6.707 3.093 ( -0.953 1.738 7.878) 8.124 3.229 ( 1.167 -0.852 6.645) 6.801 3.742 ( 1.511 -8.793 -3.448) 9.565 3.918 ( -1.309 4.504 -2.573) 5.349 4.227 ( 1.893 -4.511 -9.739) 10.899 4.452 ( -4.856 6.528 -4.562) 9.328 4.724 ( 7.177 -2.729 2.930) 8.218 4.830 ( 0.589 -1.169 -4.749) 4.927 4.922 ( -1.571 5.395 -0.966) 5.701 5.087 ( -8.895 3.586 0.827) 9.626 5.288 ( 6.375 1.200 2.929) 7.118 5.362 ( 4.897 2.632 5.490) 7.813 5.583 ( -2.184 -3.281 2.197) 4.513 5.726 ( -9.540 -0.552 0.656) 9.579 5.980 ( 6.279 -7.135 -2.651) 9.867 6.201 ( 1.836 5.615 0.827) 5.965 6.408 ( 0.275 0.126 -7.211) 7.218 6.469 ( -0.887 -0.418 -3.703) 3.831 7.157 ( -0.964 -0.170 -1.977) 2.207 7.222 ( -0.101 -1.195 -3.862) 4.044 ======================= Grid point 305 (57/84) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -6.849 -1.430 8.866) 11.294 2.085 ( -5.302 -0.709 11.864) 13.014 2.190 ( 11.174 6.179 1.577) 12.865 2.555 ( 4.792 -3.642 -2.076) 6.367 3.085 ( -1.386 1.138 7.060) 7.284 3.243 ( 0.827 -0.642 7.667) 7.738 3.725 ( 5.062 -5.577 -2.752) 8.019 3.941 ( -0.867 3.546 -4.057) 5.458 4.230 ( 3.480 -4.275 -9.662) 11.124 4.439 ( -4.491 7.015 -4.597) 9.514 4.746 ( -2.744 -7.401 5.145) 9.422 4.791 ( 1.185 -0.566 -7.624) 7.736 4.972 ( -0.276 2.957 9.353) 9.813 5.013 ( -4.079 6.522 -6.119) 9.829 5.325 ( -2.356 -0.913 2.445) 3.516 5.444 ( 0.686 -2.171 0.938) 2.462 5.559 ( -0.290 2.911 4.023) 4.974 5.647 ( 3.638 1.542 0.738) 4.020 5.965 ( 0.717 -6.373 -0.140) 6.415 6.297 ( 1.459 4.583 -0.510) 4.837 6.387 ( -0.691 -2.413 -4.187) 4.881 6.433 ( -2.300 -0.469 -7.058) 7.438 7.166 ( 1.229 1.360 -1.622) 2.448 7.215 ( 0.631 -1.032 -4.182) 4.354 ======================= Grid point 306 (58/84) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -3.319 -0.540 14.547) 14.930 1.977 ( -5.591 -1.243 14.707) 15.783 2.459 ( 12.337 5.133 -3.337) 13.772 2.630 ( 6.526 -1.281 -3.771) 7.645 3.061 ( -2.647 0.080 12.072) 12.359 3.243 ( 0.253 -0.619 7.485) 7.514 3.804 ( 7.376 -0.389 -2.442) 7.780 3.955 ( 0.899 -0.458 -3.926) 4.054 4.255 ( 2.879 -2.265 -8.958) 9.678 4.428 ( -5.550 6.712 -7.390) 11.422 4.642 ( -0.284 -4.922 3.216) 5.886 4.791 ( -1.639 1.546 -4.782) 5.286 4.920 ( -2.363 -2.349 0.170) 3.336 5.055 ( -2.006 2.924 1.131) 3.722 5.241 ( -4.947 0.016 1.457) 5.157 5.355 ( -4.301 -3.635 -3.629) 6.699 5.647 ( 4.077 3.829 4.728) 7.324 5.787 ( 6.678 0.664 0.203) 6.714 5.912 ( -0.576 -0.063 1.369) 1.486 6.267 ( -1.889 -5.736 0.932) 6.110 6.388 ( -1.359 0.462 -4.506) 4.729 6.411 ( 0.072 2.898 -3.528) 4.566 7.211 ( 2.101 1.205 -2.486) 3.471 7.222 ( 1.027 -0.654 -4.976) 5.122 ======================= Grid point 311 (59/84) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 388 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 5.483 6.563 10.238) 13.340 2.042 ( -1.153 5.080 10.769) 11.963 2.299 ( -3.055 -10.927 0.422) 11.354 2.498 ( -3.953 -5.723 -3.107) 7.618 3.110 ( 1.893 1.843 10.308) 10.641 3.220 ( -1.562 -0.616 7.524) 7.709 3.672 ( -2.991 -6.463 -4.033) 8.184 3.971 ( 0.649 3.303 -4.500) 5.620 4.179 ( -2.190 -4.084 -10.445) 11.427 4.576 ( 7.119 1.247 -2.892) 7.785 4.601 ( -4.404 3.940 4.302) 7.309 4.808 ( 0.270 -2.217 -4.159) 4.721 4.992 ( 1.598 6.498 0.573) 6.716 5.137 ( 7.279 -1.297 2.236) 7.724 5.255 ( -4.690 3.376 0.945) 5.856 5.383 ( -0.642 5.430 1.789) 5.753 5.598 ( -2.673 -2.279 1.839) 3.965 5.740 ( 3.628 -11.135 -2.269) 11.929 5.885 ( -2.173 1.189 1.799) 3.061 6.251 ( -1.736 5.728 -0.863) 6.047 6.414 ( -0.199 0.045 -6.695) 6.698 6.442 ( 2.560 -1.383 -2.721) 3.984 7.177 ( -1.379 -0.514 -2.507) 2.907 7.207 ( 0.026 -1.575 -3.461) 3.803 ======================= Grid point 312 (60/84) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -8.330 1.993 7.380) 11.306 2.056 ( 8.794 6.889 6.092) 12.724 2.162 ( -2.738 -5.739 4.858) 8.002 2.434 ( 2.903 -4.353 -1.811) 5.537 3.137 ( -2.052 2.566 8.960) 9.543 3.204 ( 1.829 -1.912 8.725) 9.118 3.609 ( 2.040 -3.935 -4.544) 6.348 4.009 ( -2.147 4.541 -6.538) 8.245 4.128 ( 2.730 -5.066 -10.050) 11.580 4.575 ( -4.101 5.965 2.885) 7.792 4.686 ( 3.674 -2.821 8.424) 9.614 4.754 ( 0.196 -3.434 -9.267) 9.885 5.059 ( -2.317 6.956 1.928) 7.581 5.160 ( -6.408 2.471 -1.459) 7.021 5.268 ( 5.841 -3.297 2.120) 7.034 5.433 ( -1.093 3.406 5.182) 6.296 5.568 ( 2.669 2.495 -0.382) 3.673 5.640 ( -2.471 -7.154 -3.475) 8.329 5.891 ( 1.549 -1.559 1.084) 2.451 6.310 ( 0.494 4.150 -2.065) 4.662 6.384 ( -0.422 -2.447 -3.839) 4.572 6.453 ( -0.377 -0.270 -5.247) 5.267 7.167 ( -0.133 0.977 -2.226) 2.435 7.194 ( 0.474 -1.474 -3.182) 3.539 ======================= Grid point 365 (61/84) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 0.000 -0.000 16.413) 16.413 2.145 ( -0.000 -0.000 16.413) 16.413 2.677 ( -0.000 0.000 -10.714) 10.714 2.677 ( 0.000 0.000 -10.714) 10.714 3.260 ( -0.000 0.000 14.052) 14.052 3.393 ( 0.000 -0.000 5.545) 5.545 4.028 ( -0.000 0.000 -1.816) 1.816 4.028 ( -0.000 0.000 -1.816) 1.816 4.113 ( -0.000 0.000 -5.316) 5.316 4.113 ( 0.000 0.000 -5.316) 5.316 4.775 ( 0.000 -0.000 -1.873) 1.873 4.775 ( -0.000 0.000 -1.873) 1.873 4.877 ( -0.000 -0.000 -6.052) 6.052 4.877 ( 0.000 0.000 -6.052) 6.052 4.983 ( 0.000 0.000 13.211) 13.211 5.212 ( -0.000 -0.000 0.483) 0.483 5.495 ( -0.000 0.000 -4.531) 4.531 5.520 ( 0.000 0.000 -5.351) 5.351 6.382 ( 0.000 0.000 3.301) 3.301 6.382 ( 0.000 -0.000 3.301) 3.301 6.408 ( -0.000 0.000 1.774) 1.774 6.408 ( 0.000 0.000 1.774) 1.774 7.123 ( 0.000 0.000 -4.832) 4.832 7.138 ( 0.000 0.000 -5.342) 5.342 ======================= Grid point 366 (62/84) ======================= q-point: ( 0.12 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( -2.767 -1.557 16.011) 16.323 2.162 ( 1.452 0.790 15.710) 15.796 2.617 ( -5.081 -2.942 -10.247) 11.810 2.654 ( -1.909 -1.078 -9.653) 9.899 3.270 ( 0.634 0.389 12.752) 12.774 3.389 ( -0.418 -0.274 5.291) 5.315 3.985 ( -3.439 -1.925 -0.172) 3.944 3.995 ( -2.430 -1.561 -1.317) 3.174 4.123 ( 0.505 0.510 -7.109) 7.145 4.126 ( 0.826 0.384 -6.667) 6.729 4.724 ( -4.127 -0.441 -1.395) 4.379 4.755 ( 0.044 -2.402 0.490) 2.452 4.839 ( -1.954 -1.284 -6.376) 6.792 4.925 ( 3.349 2.714 -5.564) 7.038 5.056 ( 5.897 3.276 11.267) 13.132 5.258 ( 3.116 1.728 0.483) 3.596 5.553 ( 4.921 3.048 -3.103) 6.568 5.613 ( 6.833 3.774 -4.837) 9.183 6.277 ( -7.911 -4.724 4.256) 10.150 6.331 ( -4.443 -1.203 2.828) 5.402 6.392 ( 0.178 -4.069 0.391) 4.091 6.415 ( -1.357 2.192 0.452) 2.617 7.131 ( 0.626 0.305 -4.188) 4.246 7.152 ( 0.929 0.586 -4.766) 4.891 ======================= Grid point 367 (63/84) ======================= q-point: ( 0.25 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -2.743 -1.357 14.193) 14.519 2.201 ( 1.880 0.632 13.445) 13.590 2.469 ( -7.573 -4.229 -8.002) 11.801 2.601 ( -2.718 -1.387 -7.584) 8.175 3.272 ( -1.088 -0.110 10.157) 10.216 3.375 ( -0.362 -0.929 5.115) 5.211 3.896 ( -3.678 -2.769 0.547) 4.636 3.933 ( -2.779 -1.408 0.019) 3.116 4.128 ( -1.501 2.285 -10.293) 10.650 4.139 ( 1.266 -1.535 -8.217) 8.455 4.661 ( -3.212 1.229 -2.138) 4.050 4.748 ( 1.944 -5.087 -4.100) 6.817 4.834 ( 2.370 2.663 2.978) 4.645 5.040 ( 5.502 5.420 -2.773) 8.206 5.213 ( 7.755 4.147 7.789) 11.747 5.315 ( 2.026 0.438 1.877) 2.796 5.681 ( 3.777 3.597 -0.697) 5.262 5.755 ( 5.630 2.195 -3.885) 7.184 6.062 ( -10.363 -5.276 5.270) 12.767 6.246 ( -2.614 -1.388 -2.770) 4.053 6.344 ( -0.333 -5.216 0.967) 5.315 6.404 ( -2.657 2.696 -0.961) 3.905 7.139 ( 0.170 -0.419 -3.101) 3.133 7.165 ( -0.156 0.352 -3.807) 3.826 ======================= Grid point 368 (64/84) ======================= q-point: ( 0.38 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -0.435 0.198 10.428) 10.439 2.215 ( -0.614 -2.051 6.474) 6.819 2.321 ( -4.703 -1.602 0.360) 4.981 2.549 ( -1.891 -0.764 -6.147) 6.476 3.233 ( -2.452 -0.509 8.857) 9.204 3.362 ( 0.165 -1.327 5.069) 5.242 3.828 ( -1.573 -1.594 -0.222) 2.251 3.885 ( -1.684 -0.423 1.075) 2.042 4.124 ( -2.695 4.484 -11.180) 12.344 4.137 ( 1.836 -4.036 -9.219) 10.230 4.645 ( -1.126 2.808 -4.485) 5.410 4.712 ( 0.502 -5.389 -7.764) 9.464 4.963 ( 7.083 4.853 11.001) 13.955 5.190 ( 3.872 5.064 5.827) 8.637 5.327 ( 2.074 -0.995 2.815) 3.635 5.386 ( 6.919 3.663 3.187) 8.453 5.666 ( -4.693 -3.011 0.362) 5.587 5.764 ( -8.362 -2.049 -4.303) 9.625 5.956 ( 3.745 1.066 4.085) 5.644 6.242 ( 1.374 0.485 -8.347) 8.473 6.286 ( -0.620 -4.299 2.941) 5.246 6.384 ( -2.388 2.291 -2.124) 3.932 7.129 ( -0.408 -1.022 -2.079) 2.352 7.157 ( -0.801 0.200 -3.382) 3.482 ======================= Grid point 369 (65/84) ======================= q-point: (-0.50 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 204 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 0.000 0.000 7.292) 7.292 2.169 ( -0.000 0.000 0.859) 0.859 2.290 ( 0.000 0.000 7.902) 7.902 2.528 ( 0.000 0.000 -5.704) 5.704 3.206 ( 0.000 0.000 8.828) 8.828 3.357 ( 0.000 0.000 5.016) 5.016 3.809 ( -0.000 0.000 -0.642) 0.642 3.869 ( 0.000 -0.000 1.220) 1.220 4.126 ( -0.000 0.000 -10.278) 10.278 4.129 ( 0.000 -0.000 -10.233) 10.233 4.665 ( 0.000 -0.000 -6.925) 6.925 4.675 ( -0.000 0.000 -6.733) 6.733 5.095 ( -0.000 -0.000 13.156) 13.156 5.191 ( 0.000 0.000 13.972) 13.972 5.392 ( 0.000 0.000 2.684) 2.684 5.497 ( 0.000 0.000 1.346) 1.346 5.574 ( 0.000 0.000 -3.347) 3.347 5.625 ( -0.000 -0.000 -3.988) 3.988 6.019 ( 0.000 -0.000 1.029) 1.029 6.235 ( -0.000 0.000 -1.481) 1.481 6.279 ( 0.000 0.000 -3.287) 3.287 6.374 ( 0.000 0.000 -2.939) 2.939 7.118 ( 0.000 -0.000 -1.572) 1.572 7.150 ( -0.000 0.000 -3.368) 3.368 ======================= Grid point 375 (66/84) ======================= q-point: ( 0.12 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( -1.518 -2.920 14.945) 15.303 2.189 ( 0.782 1.846 14.210) 14.351 2.521 ( -3.768 -6.605 -9.217) 11.949 2.607 ( -1.949 -3.604 -7.863) 8.867 3.278 ( 0.324 0.019 10.827) 10.832 3.379 ( -0.705 -0.480 5.217) 5.286 3.915 ( -3.486 -5.203 0.228) 6.267 3.945 ( -1.408 -2.642 0.505) 3.036 4.109 ( -0.611 -2.103 -8.118) 8.408 4.161 ( 1.531 2.588 -10.809) 11.219 4.674 ( 0.794 -2.881 0.646) 3.058 4.766 ( -3.841 2.825 0.019) 4.768 4.820 ( 1.839 0.982 -2.514) 3.266 4.999 ( 4.347 3.940 -5.724) 8.196 5.167 ( 4.008 7.425 8.411) 11.914 5.300 ( 0.769 2.186 1.884) 2.987 5.652 ( 4.685 5.964 -1.672) 7.766 5.717 ( 2.058 5.342 -3.195) 6.556 6.127 ( -4.960 -9.583 4.226) 11.588 6.285 ( -0.346 -5.237 -2.009) 5.619 6.318 ( -5.568 -0.706 2.570) 6.173 6.428 ( 1.426 -0.939 -0.929) 1.944 7.139 ( -0.153 0.342 -3.428) 3.448 7.164 ( 0.426 0.218 -3.999) 4.028 ======================= Grid point 376 (67/84) ======================= q-point: ( 0.25 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( -0.663 -0.350 12.044) 12.068 2.210 ( -0.225 0.437 11.088) 11.099 2.383 ( -5.261 -4.430 -5.923) 9.076 2.536 ( -0.956 -5.148 -5.849) 7.850 3.276 ( -1.062 0.329 8.904) 8.974 3.356 ( -1.163 -0.518 5.709) 5.849 3.805 ( -2.081 -5.910 1.629) 6.474 3.903 ( -1.133 -1.433 0.081) 1.828 4.065 ( 0.092 -5.465 -9.109) 10.624 4.210 ( -0.373 4.889 -15.099) 15.876 4.675 ( 0.079 -0.017 0.450) 0.457 4.754 ( -2.518 6.551 -1.375) 7.151 4.895 ( 4.390 3.755 4.029) 7.043 5.141 ( 7.570 4.108 -4.050) 9.517 5.302 ( 0.756 1.698 6.818) 7.067 5.320 ( 3.829 3.058 5.130) 7.094 5.710 ( -4.043 -2.701 -0.102) 4.864 5.783 ( 3.782 -0.506 -4.985) 6.277 5.965 ( -4.831 -3.136 5.424) 7.912 6.231 ( -0.142 0.253 -6.680) 6.687 6.265 ( -0.922 -1.702 4.029) 4.470 6.427 ( -0.649 -0.466 -2.786) 2.898 7.129 ( -0.717 -0.466 -2.383) 2.531 7.165 ( -0.177 -0.557 -3.466) 3.515 ======================= Grid point 377 (68/84) ======================= q-point: ( 0.38 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 0.062 2.748 7.515) 8.002 2.172 ( -2.125 -1.690 4.931) 5.629 2.300 ( -1.407 -1.139 2.661) 3.218 2.486 ( 1.326 -5.358 -4.906) 7.385 3.246 ( -3.070 1.813 8.475) 9.194 3.351 ( 0.807 0.261 5.923) 5.984 3.746 ( 1.663 -5.763 3.373) 6.882 3.879 ( -0.594 -0.570 -1.962) 2.128 4.021 ( 2.092 -6.686 -10.013) 12.220 4.237 ( -2.654 5.929 -15.666) 16.960 4.673 ( -1.542 2.166 -1.330) 2.972 4.789 ( -3.442 10.082 -3.646) 11.260 5.025 ( 6.489 1.079 9.904) 11.890 5.230 ( -3.965 -1.252 11.268) 12.010 5.330 ( 7.959 1.573 -0.412) 8.123 5.447 ( 4.973 2.376 3.651) 6.611 5.591 ( -3.903 -3.944 -1.813) 5.837 5.670 ( -6.742 -7.181 -7.214) 12.209 5.986 ( 3.120 0.916 4.808) 5.804 6.245 ( -0.761 0.864 1.099) 1.592 6.266 ( 1.787 1.840 -5.098) 5.707 6.399 ( -1.936 -0.900 -3.664) 4.241 7.116 ( -0.147 -0.186 -1.730) 1.747 7.152 ( -0.404 -0.746 -3.277) 3.385 ======================= Grid point 378 (69/84) ======================= q-point: (-0.50 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -2.483 0.822 8.251) 8.656 2.205 ( 4.077 3.421 0.188) 5.326 2.279 ( 0.344 -1.308 7.177) 7.303 2.482 ( 3.683 -3.880 -5.270) 7.510 3.232 ( -0.792 2.476 8.729) 9.108 3.373 ( 0.548 0.936 5.392) 5.500 3.747 ( 4.534 -4.500 4.700) 7.931 3.875 ( 0.486 0.121 -3.022) 3.063 4.014 ( 3.967 -5.208 -10.965) 12.770 4.237 ( -3.751 5.057 -14.849) 16.128 4.664 ( -2.557 3.131 -0.882) 4.138 4.824 ( -3.681 8.925 -4.702) 10.739 5.014 ( -4.813 -5.335 9.674) 12.050 5.197 ( -0.600 -0.791 11.782) 11.823 5.359 ( -2.200 -3.408 -0.734) 4.123 5.454 ( -4.923 -3.423 1.479) 6.176 5.599 ( 6.541 2.598 -1.909) 7.293 5.633 ( 7.043 0.391 -2.638) 7.531 5.995 ( -1.479 -1.644 4.392) 4.917 6.249 ( -0.086 0.341 -5.813) 5.824 6.319 ( 0.773 3.757 -1.058) 3.979 6.347 ( -1.354 -2.354 -1.949) 3.342 7.127 ( 0.994 0.767 -2.011) 2.371 7.143 ( 0.190 -0.693 -3.093) 3.175 ======================= Grid point 379 (70/84) ======================= q-point: (-0.38 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 0.892 0.725 12.278) 12.331 2.227 ( -1.636 -0.729 10.724) 10.873 2.373 ( 7.576 3.047 -5.443) 9.813 2.532 ( 5.012 -1.486 -6.037) 7.986 3.259 ( 0.960 1.798 9.007) 9.235 3.378 ( -0.021 -0.355 5.392) 5.404 3.812 ( 6.493 -1.648 3.726) 7.665 3.899 ( 1.881 0.602 -1.918) 2.753 4.053 ( 4.535 -1.870 -10.597) 11.677 4.209 ( -3.929 2.614 -13.649) 14.442 4.652 ( -1.536 2.158 1.203) 2.909 4.823 ( -2.313 0.327 -1.682) 2.879 4.881 ( -6.287 0.046 2.871) 6.912 5.097 ( -5.990 -2.613 -0.933) 6.602 5.316 ( -7.145 -1.861 5.442) 9.172 5.333 ( -0.713 -1.548 2.560) 3.076 5.711 ( 1.138 2.342 1.188) 2.862 5.758 ( 4.171 -1.715 -2.722) 5.268 5.971 ( 2.791 1.626 4.792) 5.779 6.237 ( -0.435 -0.121 -7.932) 7.945 6.307 ( 2.048 -3.652 2.304) 4.778 6.388 ( 1.129 3.847 -1.104) 4.158 7.142 ( 0.306 -0.524 -2.995) 3.056 7.154 ( 0.983 0.689 -2.951) 3.186 ======================= Grid point 384 (71/84) ======================= q-point: ( 0.25 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 2.173 2.531 8.818) 9.428 2.222 ( -3.312 0.869 7.534) 8.276 2.287 ( -0.270 -5.991 -1.975) 6.314 2.431 ( -2.478 -4.390 -4.207) 6.566 3.281 ( 1.942 0.381 8.191) 8.427 3.361 ( -2.003 0.596 6.553) 6.878 3.694 ( -2.713 -4.859 6.664) 8.682 3.879 ( -0.284 -0.926 -4.812) 4.909 3.959 ( -2.198 -4.430 -10.994) 12.055 4.294 ( 2.033 3.300 -19.776) 20.152 4.721 ( 2.047 3.794 7.021) 8.239 4.867 ( 1.197 3.353 6.565) 7.468 5.006 ( 2.768 7.690 -1.269) 8.271 5.193 ( 6.240 1.285 -0.967) 6.444 5.289 ( -4.095 -0.647 4.864) 6.391 5.414 ( 2.490 4.551 3.569) 6.297 5.615 ( -4.099 -5.317 -0.988) 6.786 5.667 ( -2.782 -9.450 -5.580) 11.322 5.971 ( 0.255 1.693 6.896) 7.106 6.252 ( 1.138 1.547 -2.550) 3.193 6.289 ( -1.175 3.391 -2.519) 4.385 6.390 ( 0.846 -3.112 -2.926) 4.354 7.124 ( -0.899 -0.073 -2.283) 2.454 7.145 ( 0.032 -1.251 -2.891) 3.150 ======================= Grid point 385 (72/84) ======================= q-point: ( 0.38 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -3.626 3.465 5.236) 7.250 2.169 ( 2.125 2.118 4.685) 5.563 2.247 ( 1.124 -5.103 3.513) 6.296 2.389 ( 1.752 -2.945 -3.979) 5.251 3.296 ( -2.661 2.884 8.044) 8.950 3.355 ( 1.626 -0.601 6.929) 7.143 3.644 ( 1.914 -3.538 8.463) 9.371 3.872 ( -0.232 0.214 -7.233) 7.240 3.914 ( 2.009 -3.592 -10.830) 11.586 4.328 ( -1.622 2.731 -21.546) 21.779 4.765 ( -3.337 6.227 7.804) 10.527 4.900 ( 1.540 -2.955 11.674) 12.141 5.090 ( -4.126 9.505 -3.651) 10.986 5.209 ( -2.149 -0.780 8.635) 8.933 5.301 ( 4.646 -5.588 -0.818) 7.313 5.476 ( 0.862 -0.111 -0.671) 1.098 5.531 ( -0.122 -1.743 -3.619) 4.018 5.552 ( 1.414 -2.604 -4.471) 5.364 5.987 ( 0.375 -0.377 8.226) 8.244 6.283 ( -2.312 2.135 -1.897) 3.674 6.317 ( 2.703 2.808 -2.984) 4.908 6.355 ( -1.328 -3.210 -3.891) 5.217 7.120 ( 0.195 0.465 -2.185) 2.242 7.134 ( 0.090 -0.897 -2.775) 2.917 ======================= Grid point 438 (73/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( -0.000 0.000 -13.859) 13.859 2.438 ( 0.000 0.000 -13.859) 13.859 2.438 ( 0.000 0.000 13.859) 13.859 2.438 ( -0.000 0.000 13.859) 13.859 3.423 ( 0.000 0.000 -3.031) 3.031 3.423 ( 0.000 0.000 3.031) 3.031 4.036 ( 0.000 -0.000 -2.452) 2.452 4.036 ( 0.000 -0.000 -2.452) 2.452 4.036 ( 0.000 0.000 2.452) 2.452 4.036 ( -0.000 0.000 2.452) 2.452 4.787 ( 0.000 0.000 -2.910) 2.910 4.787 ( -0.000 0.000 -2.910) 2.910 4.787 ( -0.000 0.000 2.910) 2.910 4.787 ( 0.000 0.000 2.910) 2.910 5.166 ( 0.000 0.000 -5.759) 5.759 5.166 ( 0.000 0.000 5.759) 5.759 5.459 ( 0.000 -0.000 -0.840) 0.840 5.459 ( 0.000 0.000 0.840) 0.840 6.420 ( 0.000 0.000 -0.607) 0.607 6.420 ( 0.000 0.000 -0.607) 0.607 6.420 ( 0.000 0.000 0.607) 0.607 6.420 ( 0.000 0.000 0.607) 0.607 7.077 ( -0.000 0.000 -0.471) 0.471 7.077 ( 0.000 -0.000 0.471) 0.471 ======================= Grid point 440 (74/84) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -3.899 -2.231 -12.988) 13.743 2.391 ( -3.899 -2.231 12.988) 13.743 2.438 ( -0.062 -0.056 -12.657) 12.657 2.438 ( -0.062 -0.056 12.657) 12.657 3.419 ( -0.411 -0.237 -2.740) 2.781 3.419 ( -0.411 -0.237 2.740) 2.781 4.010 ( -2.373 -1.618 -2.087) 3.550 4.010 ( -2.373 -1.618 2.087) 3.550 4.028 ( -0.626 -0.094 -2.175) 2.265 4.028 ( -0.626 -0.094 2.175) 2.265 4.735 ( -3.424 -2.148 -2.474) 4.740 4.735 ( -3.424 -2.148 2.474) 4.740 4.820 ( 3.240 2.026 -4.325) 5.771 4.820 ( 3.240 2.026 4.325) 5.771 5.222 ( 4.147 2.400 -5.125) 7.017 5.222 ( 4.147 2.400 5.125) 7.017 5.543 ( 6.548 3.771 -1.978) 7.811 5.543 ( 6.548 3.771 1.978) 7.811 6.337 ( -6.759 -3.910 -1.885) 8.032 6.337 ( -6.759 -3.910 1.885) 8.032 6.409 ( -0.952 -0.542 -1.020) 1.497 6.409 ( -0.952 -0.542 1.020) 1.497 7.096 ( 1.259 0.726 -0.684) 1.606 7.096 ( 1.259 0.726 0.684) 1.606 ======================= Grid point 442 (75/84) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( -5.241 -2.929 -10.401) 12.009 2.284 ( -5.241 -2.929 10.401) 12.009 2.432 ( -0.412 -0.343 -9.716) 9.731 2.432 ( -0.412 -0.343 9.716) 9.731 3.404 ( -0.936 -0.539 -2.898) 3.092 3.404 ( -0.936 -0.539 2.898) 3.092 3.933 ( -3.614 -2.554 -3.059) 5.380 3.933 ( -3.614 -2.554 3.059) 5.380 4.019 ( -0.593 0.348 -2.556) 2.647 4.019 ( -0.593 0.348 2.556) 2.647 4.663 ( -2.384 -2.082 -2.535) 4.055 4.663 ( -2.384 -2.082 2.535) 4.055 4.945 ( 7.524 4.866 -6.209) 10.901 4.945 ( 7.524 4.866 6.209) 10.901 5.324 ( 4.525 2.710 -2.538) 5.853 5.324 ( 4.525 2.710 2.538) 5.853 5.691 ( 5.031 2.763 -2.251) 6.166 5.691 ( 5.031 2.763 2.251) 6.166 6.161 ( -7.498 -4.364 -5.000) 10.013 6.161 ( -7.498 -4.364 5.000) 10.013 6.379 ( -1.641 -0.898 -1.737) 2.553 6.379 ( -1.641 -0.898 1.737) 2.553 7.116 ( 0.397 0.226 -0.835) 0.952 7.116 ( 0.397 0.226 0.835) 0.952 ======================= Grid point 444 (76/84) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( -3.600 -1.956 -6.687) 7.842 2.181 ( -3.600 -1.956 6.687) 7.842 2.419 ( -0.540 -0.446 -6.843) 6.879 2.419 ( -0.540 -0.446 6.843) 6.879 3.381 ( -0.902 -0.527 -4.518) 4.637 3.381 ( -0.902 -0.527 4.518) 4.637 3.861 ( -2.193 -1.505 -4.063) 4.856 3.861 ( -2.193 -1.505 4.063) 4.856 4.015 ( -0.327 0.379 -1.958) 2.021 4.015 ( -0.327 0.379 1.958) 2.021 4.618 ( -1.043 -1.328 -1.768) 2.445 4.618 ( -1.043 -1.328 1.768) 2.445 5.153 ( 10.112 6.327 -7.664) 14.178 5.153 ( 10.112 6.327 7.664) 14.178 5.411 ( 2.725 1.961 -2.697) 4.307 5.411 ( 2.725 1.961 2.697) 4.307 5.674 ( -6.653 -4.353 -2.393) 8.303 5.674 ( -6.653 -4.353 2.393) 8.303 6.084 ( 0.986 0.538 -7.756) 7.837 6.084 ( 0.986 0.538 7.756) 7.837 6.341 ( -1.702 -0.889 -2.543) 3.187 6.341 ( -1.702 -0.889 2.543) 3.187 7.114 ( -0.415 -0.246 -0.813) 0.945 7.114 ( -0.415 -0.246 0.813) 0.945 ======================= Grid point 446 (77/84) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 0.000 0.000 -4.282) 4.282 2.139 ( 0.000 0.000 4.282) 4.282 2.411 ( 0.000 0.000 -5.736) 5.736 2.411 ( 0.000 0.000 5.736) 5.736 3.370 ( 0.000 0.000 -5.550) 5.550 3.370 ( 0.000 0.000 5.550) 5.550 3.835 ( 0.000 0.000 -4.195) 4.195 3.835 ( 0.000 0.000 4.195) 4.195 4.014 ( 0.000 0.000 -0.517) 0.517 4.014 ( 0.000 0.000 0.517) 0.517 4.602 ( 0.000 0.000 -0.469) 0.469 4.602 ( 0.000 0.000 0.469) 0.469 5.339 ( -0.000 -0.000 -9.402) 9.402 5.339 ( -0.000 0.000 9.402) 9.402 5.440 ( 0.000 0.000 -9.840) 9.840 5.440 ( 0.000 0.000 9.840) 9.840 5.520 ( 0.000 0.000 -2.312) 2.312 5.520 ( 0.000 0.000 2.312) 2.312 6.113 ( 0.000 0.000 -6.766) 6.766 6.113 ( 0.000 0.000 6.766) 6.766 6.318 ( 0.000 0.000 -2.966) 2.966 6.318 ( 0.000 0.000 2.966) 2.966 7.108 ( 0.000 0.000 -0.837) 0.837 7.108 ( 0.000 0.000 0.837) 0.837 ======================= Grid point 458 (78/84) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -2.667 -4.762 -11.739) 12.946 2.319 ( -2.667 -4.762 11.739) 12.946 2.429 ( -0.581 -0.856 -10.672) 10.722 2.429 ( -0.581 -0.856 10.672) 10.722 3.411 ( -0.323 -0.564 -2.626) 2.705 3.411 ( -0.323 -0.564 2.626) 2.705 3.974 ( -2.884 -2.285 -5.111) 6.298 3.974 ( -2.884 -2.285 5.111) 6.298 3.995 ( 0.032 -2.908 -4.727) 5.550 3.995 ( 0.032 -2.908 4.727) 5.550 4.712 ( -0.633 0.177 -3.305) 3.370 4.712 ( -0.633 0.177 3.305) 3.370 4.875 ( 3.016 4.159 -5.896) 7.820 4.875 ( 3.016 4.159 5.896) 7.820 5.297 ( 2.781 4.717 -3.462) 6.479 5.297 ( 2.781 4.717 3.462) 6.479 5.657 ( 3.710 6.571 -2.218) 7.866 5.657 ( 3.710 6.571 2.218) 7.866 6.208 ( -4.795 -8.256 -4.203) 10.432 6.208 ( -4.795 -8.256 4.203) 10.432 6.389 ( -0.787 -1.424 -3.061) 3.467 6.389 ( -0.787 -1.424 3.061) 3.467 7.113 ( 0.414 0.721 -0.862) 1.198 7.113 ( 0.414 0.721 0.862) 1.198 ======================= Grid point 460 (79/84) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -3.595 -2.479 -8.824) 9.846 2.227 ( -3.595 -2.480 8.824) 9.846 2.404 ( -0.253 -2.559 -7.777) 8.191 2.404 ( -0.253 -2.559 7.777) 8.191 3.399 ( -0.827 0.192 -2.617) 2.751 3.399 ( -0.827 0.192 2.617) 2.751 3.888 ( -3.449 -2.467 -4.448) 6.145 3.888 ( -3.449 -2.467 4.448) 6.145 3.978 ( 1.446 -3.681 -4.687) 6.132 3.978 ( 1.446 -3.681 4.687) 6.132 4.706 ( -3.976 6.360 -2.714) 7.976 4.706 ( -3.976 6.360 2.714) 7.976 5.019 ( 9.731 2.846 -7.444) 12.578 5.019 ( 9.731 2.846 7.444) 12.578 5.388 ( 2.908 3.379 -0.475) 4.483 5.388 ( 2.908 3.379 0.475) 4.483 5.711 ( -2.442 -2.648 -1.617) 3.948 5.711 ( -2.442 -2.648 1.617) 3.948 6.088 ( -1.301 -1.309 -7.068) 7.305 6.088 ( -1.301 -1.309 7.068) 7.305 6.357 ( -1.334 -1.318 -4.367) 4.753 6.357 ( -1.334 -1.318 4.367) 4.753 7.117 ( -0.213 -0.277 -1.128) 1.181 7.117 ( -0.213 -0.277 1.128) 1.181 ======================= Grid point 462 (80/84) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( -2.395 0.508 -4.766) 5.358 2.165 ( -2.395 0.508 4.766) 5.358 2.380 ( 1.188 -3.423 -5.394) 6.498 2.380 ( 1.188 -3.423 5.394) 6.498 3.389 ( -1.099 1.325 -4.016) 4.369 3.389 ( -1.099 1.325 4.016) 4.369 3.830 ( -0.571 -2.099 -3.755) 4.340 3.830 ( -0.571 -2.099 3.755) 4.340 3.969 ( 1.701 -3.684 -8.369) 9.301 3.969 ( 1.701 -3.684 8.369) 9.301 4.705 ( -5.138 9.393 -3.866) 11.383 4.705 ( -5.138 9.393 3.866) 11.383 5.229 ( 11.222 1.240 -9.416) 14.701 5.229 ( 11.222 1.240 9.416) 14.701 5.443 ( 0.368 0.081 -8.669) 8.678 5.443 ( 0.368 0.081 8.669) 8.678 5.552 ( -6.406 -6.634 -2.509) 9.557 5.552 ( -6.406 -6.634 2.509) 9.557 6.117 ( 1.108 2.508 -7.465) 7.953 6.117 ( 1.108 2.508 7.465) 7.953 6.325 ( -1.027 -0.710 -3.953) 4.146 6.325 ( -1.027 -0.710 3.953) 4.146 7.107 ( -0.215 -0.424 -1.025) 1.130 7.107 ( -0.215 -0.424 1.025) 1.130 ======================= Grid point 464 (81/84) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 0.658 2.222 -5.021) 5.530 2.163 ( 0.658 2.222 5.021) 5.530 2.382 ( 2.480 -2.629 -4.564) 5.821 2.382 ( 2.480 -2.629 4.564) 5.821 3.389 ( -0.592 1.625 -5.163) 5.445 3.389 ( -0.592 1.625 5.163) 5.445 3.832 ( 2.317 -0.451 -2.129) 3.178 3.832 ( 2.317 -0.451 2.129) 3.178 3.964 ( 1.879 -3.503 -10.330) 11.068 3.964 ( 1.879 -3.503 10.330) 11.068 4.714 ( -4.985 9.676 -5.058) 12.002 4.714 ( -4.985 9.676 5.058) 12.002 5.222 ( -7.052 -9.727 -9.338) 15.217 5.222 ( -7.052 -9.727 9.338) 15.217 5.430 ( 0.048 -0.125 -7.582) 7.584 5.430 ( 0.048 -0.125 7.582) 7.584 5.567 ( 8.707 2.261 -2.543) 9.349 5.567 ( 8.707 2.261 2.543) 9.349 6.117 ( -2.706 0.324 -7.175) 7.675 6.117 ( -2.706 0.324 7.175) 7.675 6.323 ( 1.055 0.481 -0.798) 1.407 6.323 ( 1.055 0.481 0.798) 1.407 7.107 ( 0.480 -0.022 -0.350) 0.595 7.107 ( 0.480 -0.022 0.350) 0.595 ======================= Grid point 466 (82/84) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 3.996 1.964 -8.960) 10.005 2.225 ( 3.996 1.964 8.960) 10.005 2.406 ( 2.288 -1.161 -7.128) 7.576 2.406 ( 2.288 -1.161 7.128) 7.576 3.399 ( 0.237 0.808 -4.026) 4.113 3.399 ( 0.237 0.808 4.026) 4.113 3.896 ( 4.115 1.831 -1.886) 4.883 3.896 ( 4.115 1.831 1.886) 4.883 3.967 ( 2.245 -2.908 -9.347) 10.043 3.967 ( 2.245 -2.908 9.347) 10.043 4.720 ( -3.692 6.268 -5.364) 9.038 4.720 ( -3.692 6.268 5.364) 9.038 5.008 ( -7.119 -6.838 -6.806) 11.991 5.008 ( -7.119 -6.838 6.806) 11.991 5.385 ( -4.168 -0.600 -0.208) 4.216 5.385 ( -4.168 -0.600 0.208) 4.216 5.715 ( 3.209 0.463 -0.825) 3.345 5.715 ( 3.209 0.463 0.825) 3.345 6.088 ( 1.784 0.451 -7.085) 7.320 6.088 ( 1.784 0.451 7.085) 7.320 6.356 ( 1.849 0.567 -2.252) 2.968 6.356 ( 1.849 0.567 2.252) 2.968 7.117 ( 0.344 0.041 -0.487) 0.598 7.117 ( 0.344 0.041 0.487) 0.598 ======================= Grid point 476 (83/84) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -0.090 -0.448 -6.809) 6.824 2.198 ( -0.090 -0.448 6.809) 6.824 2.342 ( -2.108 -3.345 -4.951) 6.337 2.342 ( -2.108 -3.345 4.951) 6.337 3.410 ( 0.444 0.795 -3.149) 3.278 3.410 ( 0.444 0.795 3.149) 3.278 3.822 ( -2.328 -3.783 -1.455) 4.674 3.822 ( -2.328 -3.783 1.455) 4.674 3.929 ( -0.267 -1.015 -16.332) 16.366 3.929 ( -0.267 -1.015 16.332) 16.366 4.860 ( 3.140 7.419 -6.521) 10.364 4.860 ( 3.140 7.419 6.521) 10.364 5.077 ( 3.567 4.207 -7.926) 9.656 5.077 ( 3.567 4.207 7.926) 9.656 5.434 ( 0.744 0.443 -5.706) 5.771 5.434 ( 0.744 0.443 5.706) 5.771 5.582 ( -5.499 -8.373 -1.208) 10.090 5.582 ( -5.499 -8.373 1.208) 10.090 6.121 ( 1.810 3.219 -7.887) 8.709 6.121 ( 1.810 3.219 7.887) 8.709 6.330 ( -0.686 -1.342 -3.181) 3.520 6.330 ( -0.686 -1.342 3.181) 3.520 7.107 ( -0.341 -0.581 -0.693) 0.966 7.107 ( -0.341 -0.581 0.693) 0.966 ======================= Grid point 478 (84/84) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -1.719 2.828 -2.561) 4.184 2.200 ( -1.719 2.828 2.561) 4.184 2.300 ( 2.480 -4.143 -3.453) 5.936 2.300 ( 2.480 -4.143 3.453) 5.936 3.420 ( -0.719 1.259 -2.424) 2.824 3.420 ( -0.719 1.259 2.424) 2.824 3.780 ( 1.276 -2.186 -0.381) 2.560 3.780 ( 1.276 -2.186 0.381) 2.560 3.923 ( 0.459 -0.915 -18.701) 18.729 3.923 ( 0.459 -0.915 18.701) 18.729 4.927 ( -6.368 11.777 -7.787) 15.488 4.927 ( -6.368 11.777 7.787) 15.488 5.172 ( 3.789 -7.528 -10.771) 13.676 5.172 ( 3.789 -7.528 10.771) 13.676 5.382 ( 1.432 -2.701 -8.070) 8.630 5.382 ( 1.432 -2.701 8.070) 8.630 5.505 ( 0.328 -0.040 -0.768) 0.837 5.505 ( 0.328 -0.040 0.768) 0.837 6.160 ( -0.785 1.409 -8.726) 8.873 6.160 ( -0.785 1.409 8.726) 8.874 6.314 ( 0.124 -0.284 -1.171) 1.212 6.314 ( 0.124 -0.284 1.171) 1.212 7.100 ( 0.135 -0.229 -0.387) 0.470 7.100 ( 0.135 -0.229 0.387) 0.470 =================== 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 3/18432 10.0 785.286 785.286 882.972 0.000 0.000 -0.000 3/18432 20.0 227.150 227.150 318.353 0.000 0.000 -0.000 3/18432 30.0 85.221 85.221 127.168 0.000 0.000 -0.000 3/18432 40.0 39.723 39.723 61.247 0.000 0.000 -0.000 3/18432 50.0 22.460 22.460 35.682 0.000 0.000 -0.000 3/18432 60.0 14.720 14.720 23.985 0.000 0.000 -0.000 3/18432 70.0 10.694 10.694 17.775 0.000 0.000 -0.000 3/18432 80.0 8.336 8.336 14.068 -0.000 0.000 -0.000 3/18432 90.0 6.823 6.823 11.649 -0.000 0.000 -0.000 3/18432 100.0 5.783 5.783 9.960 -0.000 0.000 -0.000 3/18432 110.0 5.027 5.027 8.717 -0.000 0.000 -0.000 3/18432 120.0 4.454 4.454 7.765 -0.000 0.000 -0.000 3/18432 130.0 4.005 4.005 7.011 -0.000 0.000 -0.000 3/18432 140.0 3.643 3.643 6.398 -0.000 0.000 -0.000 3/18432 150.0 3.344 3.344 5.890 -0.000 0.000 -0.000 3/18432 160.0 3.094 3.094 5.461 -0.000 0.000 -0.000 3/18432 170.0 2.880 2.880 5.093 -0.000 0.000 -0.000 3/18432 180.0 2.696 2.696 4.774 -0.000 0.000 -0.000 3/18432 190.0 2.535 2.535 4.495 -0.000 0.000 -0.000 3/18432 200.0 2.393 2.393 4.248 -0.000 0.000 -0.000 3/18432 210.0 2.267 2.267 4.028 -0.000 0.000 -0.000 3/18432 220.0 2.154 2.154 3.830 -0.000 0.000 -0.000 3/18432 230.0 2.052 2.052 3.652 -0.000 0.000 -0.000 3/18432 240.0 1.960 1.960 3.490 -0.000 0.000 -0.000 3/18432 250.0 1.876 1.876 3.342 -0.000 0.000 -0.000 3/18432 260.0 1.799 1.799 3.207 -0.000 0.000 -0.000 3/18432 270.0 1.728 1.728 3.082 -0.000 0.000 -0.000 3/18432 280.0 1.663 1.663 2.967 -0.000 0.000 -0.000 3/18432 290.0 1.603 1.603 2.861 -0.000 0.000 -0.000 3/18432 300.0 1.547 1.547 2.762 -0.000 0.000 -0.000 3/18432 310.0 1.495 1.495 2.670 -0.000 0.000 -0.000 3/18432 320.0 1.447 1.447 2.584 -0.000 0.000 -0.000 3/18432 330.0 1.401 1.401 2.503 -0.000 0.000 -0.000 3/18432 340.0 1.359 1.359 2.428 -0.000 0.000 -0.000 3/18432 350.0 1.319 1.319 2.357 -0.000 0.000 -0.000 3/18432 360.0 1.281 1.281 2.290 -0.000 0.000 -0.000 3/18432 370.0 1.245 1.245 2.226 -0.000 0.000 -0.000 3/18432 380.0 1.212 1.212 2.167 -0.000 0.000 -0.000 3/18432 390.0 1.180 1.180 2.110 -0.000 0.000 -0.000 3/18432 400.0 1.150 1.150 2.056 -0.000 0.000 -0.000 3/18432 410.0 1.121 1.121 2.006 -0.000 0.000 -0.000 3/18432 420.0 1.094 1.094 1.957 -0.000 0.000 -0.000 3/18432 430.0 1.068 1.068 1.911 -0.000 0.000 -0.000 3/18432 440.0 1.043 1.043 1.867 -0.000 0.000 -0.000 3/18432 450.0 1.020 1.020 1.825 -0.000 0.000 -0.000 3/18432 460.0 0.997 0.997 1.785 -0.000 0.000 -0.000 3/18432 470.0 0.976 0.976 1.746 -0.000 0.000 -0.000 3/18432 480.0 0.955 0.955 1.710 -0.000 0.000 -0.000 3/18432 490.0 0.935 0.935 1.674 -0.000 0.000 -0.000 3/18432 500.0 0.916 0.916 1.641 -0.000 0.000 -0.000 3/18432 510.0 0.898 0.898 1.608 -0.000 0.000 -0.000 3/18432 520.0 0.881 0.881 1.577 -0.000 0.000 -0.000 3/18432 530.0 0.864 0.864 1.547 -0.000 0.000 -0.000 3/18432 540.0 0.848 0.848 1.518 -0.000 0.000 -0.000 3/18432 550.0 0.832 0.832 1.490 -0.000 0.000 -0.000 3/18432 560.0 0.817 0.817 1.464 -0.000 0.000 -0.000 3/18432 570.0 0.803 0.803 1.438 -0.000 0.000 -0.000 3/18432 580.0 0.789 0.789 1.413 -0.000 0.000 -0.000 3/18432 590.0 0.775 0.775 1.389 -0.000 0.000 -0.000 3/18432 600.0 0.762 0.762 1.366 -0.000 0.000 -0.000 3/18432 610.0 0.750 0.750 1.343 -0.000 0.000 -0.000 3/18432 620.0 0.738 0.738 1.321 -0.000 0.000 -0.000 3/18432 630.0 0.726 0.726 1.300 -0.000 0.000 -0.000 3/18432 640.0 0.715 0.715 1.280 -0.000 0.000 -0.000 3/18432 650.0 0.703 0.703 1.260 -0.000 0.000 -0.000 3/18432 660.0 0.693 0.693 1.241 -0.000 0.000 -0.000 3/18432 670.0 0.682 0.682 1.222 -0.000 0.000 -0.000 3/18432 680.0 0.672 0.672 1.204 -0.000 0.000 -0.000 3/18432 690.0 0.663 0.663 1.187 -0.000 0.000 -0.000 3/18432 700.0 0.653 0.653 1.170 -0.000 0.000 -0.000 3/18432 710.0 0.644 0.644 1.153 -0.000 0.000 -0.000 3/18432 720.0 0.635 0.635 1.137 -0.000 0.000 -0.000 3/18432 730.0 0.626 0.626 1.122 -0.000 0.000 -0.000 3/18432 740.0 0.618 0.618 1.107 -0.000 0.000 -0.000 3/18432 750.0 0.609 0.609 1.092 -0.000 0.000 -0.000 3/18432 760.0 0.601 0.601 1.077 -0.000 0.000 -0.000 3/18432 770.0 0.593 0.593 1.063 -0.000 0.000 -0.000 3/18432 780.0 0.586 0.586 1.050 -0.000 0.000 -0.000 3/18432 790.0 0.578 0.578 1.036 -0.000 0.000 -0.000 3/18432 800.0 0.571 0.571 1.023 -0.000 0.000 -0.000 3/18432 810.0 0.564 0.564 1.011 -0.000 0.000 -0.000 3/18432 820.0 0.557 0.557 0.998 -0.000 0.000 -0.000 3/18432 830.0 0.550 0.550 0.986 -0.000 0.000 -0.000 3/18432 840.0 0.544 0.544 0.975 -0.000 0.000 -0.000 3/18432 850.0 0.538 0.538 0.963 -0.000 0.000 -0.000 3/18432 860.0 0.531 0.531 0.952 -0.000 0.000 -0.000 3/18432 870.0 0.525 0.525 0.941 -0.000 0.000 -0.000 3/18432 880.0 0.519 0.519 0.930 -0.000 0.000 -0.000 3/18432 890.0 0.513 0.513 0.920 -0.000 0.000 -0.000 3/18432 900.0 0.508 0.508 0.910 -0.000 0.000 -0.000 3/18432 910.0 0.502 0.502 0.900 -0.000 0.000 -0.000 3/18432 920.0 0.497 0.497 0.890 -0.000 0.000 -0.000 3/18432 930.0 0.491 0.491 0.880 -0.000 0.000 -0.000 3/18432 940.0 0.486 0.486 0.871 -0.000 0.000 -0.000 3/18432 950.0 0.481 0.481 0.862 -0.000 0.000 -0.000 3/18432 960.0 0.476 0.476 0.853 -0.000 0.000 -0.000 3/18432 970.0 0.471 0.471 0.844 -0.000 0.000 -0.000 3/18432 980.0 0.466 0.466 0.835 -0.000 0.000 -0.000 3/18432 990.0 0.461 0.461 0.827 -0.000 0.000 -0.000 3/18432 1000.0 0.457 0.457 0.819 -0.000 0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m8812.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:13:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|