----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:32:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.891776910000000 -3.801427590000000 0.000000000000000 b 4.891776910000000 3.801427590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.925227490000000 Atomic positions (fractional): *1 P 0.24790112358569 0.75209887641431 0.25000000000000 30.974 2 P 0.75209887641431 0.24790112358569 0.75000000000000 30.974 *3 K 0.03082943646641 0.31174983487330 0.25000000000000 39.098 4 K 0.68825016512670 0.96917056353359 0.25000000000000 39.098 5 K 0.96917056353359 0.68825016512670 0.75000000000000 39.098 6 K 0.31174983487330 0.03082943646641 0.75000000000000 39.098 *7 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.783553820000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.602855180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.925227490000000 Atomic positions (fractional): *1 P 0.50000000000000 0.25209887641431 0.25000000000000 30.974 > 1 2 P 0.50000000000000 0.74790112358569 0.75000000000000 30.974 > 2 3 P 0.00000000000000 0.75209887641431 0.25000000000000 30.974 > 1 4 P 0.00000000000000 0.24790112358569 0.75000000000000 30.974 > 2 *5 K 0.17128963566986 0.14046019920344 0.25000000000000 39.098 > 3 6 K 0.82871036433014 0.14046019920344 0.25000000000000 39.098 > 4 7 K 0.82871036433014 0.85953980079656 0.75000000000000 39.098 > 5 8 K 0.17128963566986 0.85953980079656 0.75000000000000 39.098 > 6 9 K 0.67128963566986 0.64046019920344 0.25000000000000 39.098 > 3 10 K 0.32871036433014 0.64046019920344 0.25000000000000 39.098 > 4 11 K 0.32871036433014 0.35953980079656 0.75000000000000 39.098 > 5 12 K 0.67128963566986 0.35953980079656 0.75000000000000 39.098 > 6 *13 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 7 14 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 > 8 15 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 7 16 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.567107640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.205710359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.850454980000000 Atomic positions (fractional): *1 P 0.25000000000000 0.12604943820715 0.12500000000000 30.974 > 1 2 P 0.75000000000000 0.12604943820715 0.12500000000000 30.974 > 1 3 P 0.25000000000000 0.62604943820715 0.12500000000000 30.974 > 1 4 P 0.75000000000000 0.62604943820715 0.12500000000000 30.974 > 1 5 P 0.25000000000000 0.12604943820715 0.62500000000000 30.974 > 1 6 P 0.75000000000000 0.12604943820715 0.62500000000000 30.974 > 1 7 P 0.25000000000000 0.62604943820715 0.62500000000000 30.974 > 1 8 P 0.75000000000000 0.62604943820715 0.62500000000000 30.974 > 1 9 P 0.25000000000000 0.37395056179285 0.37500000000000 30.974 > 2 10 P 0.75000000000000 0.37395056179285 0.37500000000000 30.974 > 2 11 P 0.25000000000000 0.87395056179285 0.37500000000000 30.974 > 2 12 P 0.75000000000000 0.87395056179285 0.37500000000000 30.974 > 2 13 P 0.25000000000000 0.37395056179285 0.87500000000000 30.974 > 2 14 P 0.75000000000000 0.37395056179285 0.87500000000000 30.974 > 2 15 P 0.25000000000000 0.87395056179285 0.87500000000000 30.974 > 2 16 P 0.75000000000000 0.87395056179285 0.87500000000000 30.974 > 2 17 P 0.00000000000000 0.37604943820715 0.12500000000000 30.974 > 1 18 P 0.50000000000000 0.37604943820715 0.12500000000000 30.974 > 1 19 P 0.00000000000000 0.87604943820715 0.12500000000000 30.974 > 1 20 P 0.50000000000000 0.87604943820715 0.12500000000000 30.974 > 1 21 P 0.00000000000000 0.37604943820715 0.62500000000000 30.974 > 1 22 P 0.50000000000000 0.37604943820715 0.62500000000000 30.974 > 1 23 P 0.00000000000000 0.87604943820715 0.62500000000000 30.974 > 1 24 P 0.50000000000000 0.87604943820715 0.62500000000000 30.974 > 1 25 P 0.00000000000000 0.12395056179285 0.37500000000000 30.974 > 2 26 P 0.50000000000000 0.12395056179285 0.37500000000000 30.974 > 2 27 P 0.00000000000000 0.62395056179285 0.37500000000000 30.974 > 2 28 P 0.50000000000000 0.62395056179285 0.37500000000000 30.974 > 2 29 P 0.00000000000000 0.12395056179285 0.87500000000000 30.974 > 2 30 P 0.50000000000000 0.12395056179285 0.87500000000000 30.974 > 2 31 P 0.00000000000000 0.62395056179285 0.87500000000000 30.974 > 2 32 P 0.50000000000000 0.62395056179285 0.87500000000000 30.974 > 2 *33 K 0.08564481783493 0.07023009960172 0.12500000000000 39.098 > 3 34 K 0.58564481783493 0.07023009960172 0.12500000000000 39.098 > 3 35 K 0.08564481783493 0.57023009960172 0.12500000000000 39.098 > 3 36 K 0.58564481783493 0.57023009960172 0.12500000000000 39.098 > 3 37 K 0.08564481783493 0.07023009960172 0.62500000000000 39.098 > 3 38 K 0.58564481783493 0.07023009960172 0.62500000000000 39.098 > 3 39 K 0.08564481783493 0.57023009960172 0.62500000000000 39.098 > 3 40 K 0.58564481783493 0.57023009960172 0.62500000000000 39.098 > 3 41 K 0.41435518216507 0.07023009960172 0.12500000000000 39.098 > 4 42 K 0.91435518216507 0.07023009960172 0.12500000000000 39.098 > 4 43 K 0.41435518216507 0.57023009960172 0.12500000000000 39.098 > 4 44 K 0.91435518216507 0.57023009960172 0.12500000000000 39.098 > 4 45 K 0.41435518216507 0.07023009960172 0.62500000000000 39.098 > 4 46 K 0.91435518216507 0.07023009960172 0.62500000000000 39.098 > 4 47 K 0.41435518216507 0.57023009960172 0.62500000000000 39.098 > 4 48 K 0.91435518216507 0.57023009960172 0.62500000000000 39.098 > 4 49 K 0.41435518216507 0.42976990039828 0.37500000000000 39.098 > 5 50 K 0.91435518216507 0.42976990039828 0.37500000000000 39.098 > 5 51 K 0.41435518216507 0.92976990039828 0.37500000000000 39.098 > 5 52 K 0.91435518216507 0.92976990039828 0.37500000000000 39.098 > 5 53 K 0.41435518216507 0.42976990039828 0.87500000000000 39.098 > 5 54 K 0.91435518216507 0.42976990039828 0.87500000000000 39.098 > 5 55 K 0.41435518216507 0.92976990039828 0.87500000000000 39.098 > 5 56 K 0.91435518216507 0.92976990039828 0.87500000000000 39.098 > 5 57 K 0.08564481783493 0.42976990039828 0.37500000000000 39.098 > 6 58 K 0.58564481783493 0.42976990039828 0.37500000000000 39.098 > 6 59 K 0.08564481783493 0.92976990039828 0.37500000000000 39.098 > 6 60 K 0.58564481783493 0.92976990039828 0.37500000000000 39.098 > 6 61 K 0.08564481783493 0.42976990039828 0.87500000000000 39.098 > 6 62 K 0.58564481783493 0.42976990039828 0.87500000000000 39.098 > 6 63 K 0.08564481783493 0.92976990039828 0.87500000000000 39.098 > 6 64 K 0.58564481783493 0.92976990039828 0.87500000000000 39.098 > 6 65 K 0.33564481783493 0.32023009960172 0.12500000000000 39.098 > 3 66 K 0.83564481783493 0.32023009960172 0.12500000000000 39.098 > 3 67 K 0.33564481783493 0.82023009960172 0.12500000000000 39.098 > 3 68 K 0.83564481783493 0.82023009960172 0.12500000000000 39.098 > 3 69 K 0.33564481783493 0.32023009960172 0.62500000000000 39.098 > 3 70 K 0.83564481783493 0.32023009960172 0.62500000000000 39.098 > 3 71 K 0.33564481783493 0.82023009960172 0.62500000000000 39.098 > 3 72 K 0.83564481783493 0.82023009960172 0.62500000000000 39.098 > 3 73 K 0.16435518216507 0.32023009960172 0.12500000000000 39.098 > 4 74 K 0.66435518216507 0.32023009960172 0.12500000000000 39.098 > 4 75 K 0.16435518216507 0.82023009960172 0.12500000000000 39.098 > 4 76 K 0.66435518216507 0.82023009960172 0.12500000000000 39.098 > 4 77 K 0.16435518216507 0.32023009960172 0.62500000000000 39.098 > 4 78 K 0.66435518216507 0.32023009960172 0.62500000000000 39.098 > 4 79 K 0.16435518216507 0.82023009960172 0.62500000000000 39.098 > 4 80 K 0.66435518216507 0.82023009960172 0.62500000000000 39.098 > 4 81 K 0.16435518216507 0.17976990039828 0.37500000000000 39.098 > 5 82 K 0.66435518216507 0.17976990039828 0.37500000000000 39.098 > 5 83 K 0.16435518216507 0.67976990039828 0.37500000000000 39.098 > 5 84 K 0.66435518216507 0.67976990039828 0.37500000000000 39.098 > 5 85 K 0.16435518216507 0.17976990039828 0.87500000000000 39.098 > 5 86 K 0.66435518216507 0.17976990039828 0.87500000000000 39.098 > 5 87 K 0.16435518216507 0.67976990039828 0.87500000000000 39.098 > 5 88 K 0.66435518216507 0.67976990039828 0.87500000000000 39.098 > 5 89 K 0.33564481783493 0.17976990039828 0.37500000000000 39.098 > 6 90 K 0.83564481783493 0.17976990039828 0.37500000000000 39.098 > 6 91 K 0.33564481783493 0.67976990039828 0.37500000000000 39.098 > 6 92 K 0.83564481783493 0.67976990039828 0.37500000000000 39.098 > 6 93 K 0.33564481783493 0.17976990039828 0.87500000000000 39.098 > 6 94 K 0.83564481783493 0.17976990039828 0.87500000000000 39.098 > 6 95 K 0.33564481783493 0.67976990039828 0.87500000000000 39.098 > 6 96 K 0.83564481783493 0.67976990039828 0.87500000000000 39.098 > 6 *97 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 7 98 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 7 99 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 7 100 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 7 101 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 7 102 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 7 103 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 7 104 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 7 105 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 8 106 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 8 107 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 8 108 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 8 109 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 8 110 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 8 111 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 8 112 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 8 113 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 7 114 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 7 115 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 7 116 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 7 117 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 7 118 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 7 119 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 7 120 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 7 121 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 8 122 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 8 123 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 8 124 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 8 125 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 8 126 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 8 127 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 8 128 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2104124 0.0000000 0.0000000 0.0000000 6.6823070 0.0000000 0.0000000 0.0000000 10.5538443 -------------------------- Born effective charges -------------------------- 1 P -1.6050352 0.0000000 0.0000000 0.0000000 -2.6883230 0.0000000 0.0000000 0.0000000 -2.8205643 2 P -1.6050352 0.0000000 0.0000000 0.0000000 -2.6883230 0.0000000 0.0000000 0.0000000 -2.8205643 3 K 1.1655274 -0.0955630 0.0000000 -0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 4 K 1.1655274 0.0955630 0.0000000 0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 5 K 1.1655274 -0.0955630 0.0000000 -0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 6 K 1.1655274 0.0955630 0.0000000 0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 7 Ag -0.7260197 0.0000000 0.0000000 0.0000000 0.4229968 0.6971905 0.0000000 1.7217417 0.6003275 8 Ag -0.7260197 0.0000000 0.0000000 0.0000000 0.4229968 -0.6971905 0.0000000 -1.7217417 0.6003275 ---------------------------------------------------------------------------- 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: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 1.036 Solver_block: 160 / 160 - Time: 0.470 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.543 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:33:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:33:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.891776910000000 -3.801427590000000 0.000000000000000 b 4.891776910000000 3.801427590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.925227490000000 Atomic positions (fractional): 1 P 0.24790112358569 0.75209887641431 0.25000000000000 30.974 2 P 0.75209887641431 0.24790112358569 0.75000000000000 30.974 3 K 0.03082943646641 0.31174983487330 0.25000000000000 39.098 4 K 0.68825016512670 0.96917056353359 0.25000000000000 39.098 5 K 0.96917056353359 0.68825016512670 0.75000000000000 39.098 6 K 0.31174983487330 0.03082943646641 0.75000000000000 39.098 7 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.567107640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.205710359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.850454980000000 Atomic positions (fractional): 1 P 0.25000000000000 0.12604943820715 0.12500000000000 30.974 > 1 2 P 0.75000000000000 0.12604943820715 0.12500000000000 30.974 > 1 3 P 0.25000000000000 0.62604943820715 0.12500000000000 30.974 > 1 4 P 0.75000000000000 0.62604943820715 0.12500000000000 30.974 > 1 5 P 0.25000000000000 0.12604943820715 0.62500000000000 30.974 > 1 6 P 0.75000000000000 0.12604943820715 0.62500000000000 30.974 > 1 7 P 0.25000000000000 0.62604943820715 0.62500000000000 30.974 > 1 8 P 0.75000000000000 0.62604943820715 0.62500000000000 30.974 > 1 9 P 0.25000000000000 0.37395056179285 0.37500000000000 30.974 > 9 10 P 0.75000000000000 0.37395056179285 0.37500000000000 30.974 > 9 11 P 0.25000000000000 0.87395056179285 0.37500000000000 30.974 > 9 12 P 0.75000000000000 0.87395056179285 0.37500000000000 30.974 > 9 13 P 0.25000000000000 0.37395056179285 0.87500000000000 30.974 > 9 14 P 0.75000000000000 0.37395056179285 0.87500000000000 30.974 > 9 15 P 0.25000000000000 0.87395056179285 0.87500000000000 30.974 > 9 16 P 0.75000000000000 0.87395056179285 0.87500000000000 30.974 > 9 17 P 0.00000000000000 0.37604943820715 0.12500000000000 30.974 > 1 18 P 0.50000000000000 0.37604943820715 0.12500000000000 30.974 > 1 19 P 0.00000000000000 0.87604943820715 0.12500000000000 30.974 > 1 20 P 0.50000000000000 0.87604943820715 0.12500000000000 30.974 > 1 21 P 0.00000000000000 0.37604943820715 0.62500000000000 30.974 > 1 22 P 0.50000000000000 0.37604943820715 0.62500000000000 30.974 > 1 23 P 0.00000000000000 0.87604943820715 0.62500000000000 30.974 > 1 24 P 0.50000000000000 0.87604943820715 0.62500000000000 30.974 > 1 25 P 0.00000000000000 0.12395056179285 0.37500000000000 30.974 > 9 26 P 0.50000000000000 0.12395056179285 0.37500000000000 30.974 > 9 27 P 0.00000000000000 0.62395056179285 0.37500000000000 30.974 > 9 28 P 0.50000000000000 0.62395056179285 0.37500000000000 30.974 > 9 29 P 0.00000000000000 0.12395056179285 0.87500000000000 30.974 > 9 30 P 0.50000000000000 0.12395056179285 0.87500000000000 30.974 > 9 31 P 0.00000000000000 0.62395056179285 0.87500000000000 30.974 > 9 32 P 0.50000000000000 0.62395056179285 0.87500000000000 30.974 > 9 33 K 0.08564481783493 0.07023009960172 0.12500000000000 39.098 > 33 34 K 0.58564481783493 0.07023009960172 0.12500000000000 39.098 > 33 35 K 0.08564481783493 0.57023009960172 0.12500000000000 39.098 > 33 36 K 0.58564481783493 0.57023009960172 0.12500000000000 39.098 > 33 37 K 0.08564481783493 0.07023009960172 0.62500000000000 39.098 > 33 38 K 0.58564481783493 0.07023009960172 0.62500000000000 39.098 > 33 39 K 0.08564481783493 0.57023009960172 0.62500000000000 39.098 > 33 40 K 0.58564481783493 0.57023009960172 0.62500000000000 39.098 > 33 41 K 0.41435518216507 0.07023009960172 0.12500000000000 39.098 > 41 42 K 0.91435518216507 0.07023009960172 0.12500000000000 39.098 > 41 43 K 0.41435518216507 0.57023009960172 0.12500000000000 39.098 > 41 44 K 0.91435518216507 0.57023009960172 0.12500000000000 39.098 > 41 45 K 0.41435518216507 0.07023009960172 0.62500000000000 39.098 > 41 46 K 0.91435518216507 0.07023009960172 0.62500000000000 39.098 > 41 47 K 0.41435518216507 0.57023009960172 0.62500000000000 39.098 > 41 48 K 0.91435518216507 0.57023009960172 0.62500000000000 39.098 > 41 49 K 0.41435518216507 0.42976990039828 0.37500000000000 39.098 > 49 50 K 0.91435518216507 0.42976990039828 0.37500000000000 39.098 > 49 51 K 0.41435518216507 0.92976990039828 0.37500000000000 39.098 > 49 52 K 0.91435518216507 0.92976990039828 0.37500000000000 39.098 > 49 53 K 0.41435518216507 0.42976990039828 0.87500000000000 39.098 > 49 54 K 0.91435518216507 0.42976990039828 0.87500000000000 39.098 > 49 55 K 0.41435518216507 0.92976990039828 0.87500000000000 39.098 > 49 56 K 0.91435518216507 0.92976990039828 0.87500000000000 39.098 > 49 57 K 0.08564481783493 0.42976990039828 0.37500000000000 39.098 > 57 58 K 0.58564481783493 0.42976990039828 0.37500000000000 39.098 > 57 59 K 0.08564481783493 0.92976990039828 0.37500000000000 39.098 > 57 60 K 0.58564481783493 0.92976990039828 0.37500000000000 39.098 > 57 61 K 0.08564481783493 0.42976990039828 0.87500000000000 39.098 > 57 62 K 0.58564481783493 0.42976990039828 0.87500000000000 39.098 > 57 63 K 0.08564481783493 0.92976990039828 0.87500000000000 39.098 > 57 64 K 0.58564481783493 0.92976990039828 0.87500000000000 39.098 > 57 65 K 0.33564481783493 0.32023009960172 0.12500000000000 39.098 > 33 66 K 0.83564481783493 0.32023009960172 0.12500000000000 39.098 > 33 67 K 0.33564481783493 0.82023009960172 0.12500000000000 39.098 > 33 68 K 0.83564481783493 0.82023009960172 0.12500000000000 39.098 > 33 69 K 0.33564481783493 0.32023009960172 0.62500000000000 39.098 > 33 70 K 0.83564481783493 0.32023009960172 0.62500000000000 39.098 > 33 71 K 0.33564481783493 0.82023009960172 0.62500000000000 39.098 > 33 72 K 0.83564481783493 0.82023009960172 0.62500000000000 39.098 > 33 73 K 0.16435518216507 0.32023009960172 0.12500000000000 39.098 > 41 74 K 0.66435518216507 0.32023009960172 0.12500000000000 39.098 > 41 75 K 0.16435518216507 0.82023009960172 0.12500000000000 39.098 > 41 76 K 0.66435518216507 0.82023009960172 0.12500000000000 39.098 > 41 77 K 0.16435518216507 0.32023009960172 0.62500000000000 39.098 > 41 78 K 0.66435518216507 0.32023009960172 0.62500000000000 39.098 > 41 79 K 0.16435518216507 0.82023009960172 0.62500000000000 39.098 > 41 80 K 0.66435518216507 0.82023009960172 0.62500000000000 39.098 > 41 81 K 0.16435518216507 0.17976990039828 0.37500000000000 39.098 > 49 82 K 0.66435518216507 0.17976990039828 0.37500000000000 39.098 > 49 83 K 0.16435518216507 0.67976990039828 0.37500000000000 39.098 > 49 84 K 0.66435518216507 0.67976990039828 0.37500000000000 39.098 > 49 85 K 0.16435518216507 0.17976990039828 0.87500000000000 39.098 > 49 86 K 0.66435518216507 0.17976990039828 0.87500000000000 39.098 > 49 87 K 0.16435518216507 0.67976990039828 0.87500000000000 39.098 > 49 88 K 0.66435518216507 0.67976990039828 0.87500000000000 39.098 > 49 89 K 0.33564481783493 0.17976990039828 0.37500000000000 39.098 > 57 90 K 0.83564481783493 0.17976990039828 0.37500000000000 39.098 > 57 91 K 0.33564481783493 0.67976990039828 0.37500000000000 39.098 > 57 92 K 0.83564481783493 0.67976990039828 0.37500000000000 39.098 > 57 93 K 0.33564481783493 0.17976990039828 0.87500000000000 39.098 > 57 94 K 0.83564481783493 0.17976990039828 0.87500000000000 39.098 > 57 95 K 0.33564481783493 0.67976990039828 0.87500000000000 39.098 > 57 96 K 0.83564481783493 0.67976990039828 0.87500000000000 39.098 > 57 97 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 97 98 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 97 99 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 97 100 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 97 101 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 97 102 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 97 103 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 97 104 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 97 105 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 105 106 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 105 107 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 105 108 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 105 109 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 105 110 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 105 111 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 105 112 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 105 113 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 97 114 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 97 115 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 97 116 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 97 117 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 97 118 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 97 119 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 97 120 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 97 121 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 105 122 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 105 123 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 105 124 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 105 125 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 105 126 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 105 127 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 105 128 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2104124 0.0000000 0.0000000 0.0000000 6.6823070 0.0000000 0.0000000 0.0000000 10.5538443 -------------------------- Born effective charges -------------------------- 1 P -1.6050352 0.0000000 0.0000000 0.0000000 -2.6883230 0.0000000 0.0000000 0.0000000 -2.8205643 2 P -1.6050352 0.0000000 0.0000000 0.0000000 -2.6883230 0.0000000 0.0000000 0.0000000 -2.8205643 3 K 1.1655274 -0.0955630 0.0000000 -0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 4 K 1.1655274 0.0955630 0.0000000 0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 5 K 1.1655274 -0.0955630 0.0000000 -0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 6 K 1.1655274 0.0955630 0.0000000 0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 7 Ag -0.7260197 0.0000000 0.0000000 0.0000000 0.4229968 0.6971905 0.0000000 1.7217417 0.6003275 8 Ag -0.7260197 0.0000000 0.0000000 0.0000000 0.4229968 -0.6971905 0.0000000 -1.7217417 0.6003275 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (zyz) 0.00000002 (zyz) 0.00000002 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (zy) -0.00000002 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:33:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:33:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.891776910000000 -3.801427590000000 0.000000000000000 b 4.891776910000000 3.801427590000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.925227490000000 Atomic positions (fractional): 1 P 0.24790112358569 0.75209887641431 0.25000000000000 30.974 2 P 0.75209887641431 0.24790112358569 0.75000000000000 30.974 3 K 0.03082943646641 0.31174983487330 0.25000000000000 39.098 4 K 0.68825016512670 0.96917056353359 0.25000000000000 39.098 5 K 0.96917056353359 0.68825016512670 0.75000000000000 39.098 6 K 0.31174983487330 0.03082943646641 0.75000000000000 39.098 7 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 8 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.567107640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.205710359999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.850454980000000 Atomic positions (fractional): 1 P 0.25000000000000 0.12604943820715 0.12500000000000 30.974 > 1 2 P 0.75000000000000 0.12604943820715 0.12500000000000 30.974 > 1 3 P 0.25000000000000 0.62604943820715 0.12500000000000 30.974 > 1 4 P 0.75000000000000 0.62604943820715 0.12500000000000 30.974 > 1 5 P 0.25000000000000 0.12604943820715 0.62500000000000 30.974 > 1 6 P 0.75000000000000 0.12604943820715 0.62500000000000 30.974 > 1 7 P 0.25000000000000 0.62604943820715 0.62500000000000 30.974 > 1 8 P 0.75000000000000 0.62604943820715 0.62500000000000 30.974 > 1 9 P 0.25000000000000 0.37395056179285 0.37500000000000 30.974 > 9 10 P 0.75000000000000 0.37395056179285 0.37500000000000 30.974 > 9 11 P 0.25000000000000 0.87395056179285 0.37500000000000 30.974 > 9 12 P 0.75000000000000 0.87395056179285 0.37500000000000 30.974 > 9 13 P 0.25000000000000 0.37395056179285 0.87500000000000 30.974 > 9 14 P 0.75000000000000 0.37395056179285 0.87500000000000 30.974 > 9 15 P 0.25000000000000 0.87395056179285 0.87500000000000 30.974 > 9 16 P 0.75000000000000 0.87395056179285 0.87500000000000 30.974 > 9 17 P 0.00000000000000 0.37604943820715 0.12500000000000 30.974 > 1 18 P 0.50000000000000 0.37604943820715 0.12500000000000 30.974 > 1 19 P 0.00000000000000 0.87604943820715 0.12500000000000 30.974 > 1 20 P 0.50000000000000 0.87604943820715 0.12500000000000 30.974 > 1 21 P 0.00000000000000 0.37604943820715 0.62500000000000 30.974 > 1 22 P 0.50000000000000 0.37604943820715 0.62500000000000 30.974 > 1 23 P 0.00000000000000 0.87604943820715 0.62500000000000 30.974 > 1 24 P 0.50000000000000 0.87604943820715 0.62500000000000 30.974 > 1 25 P 0.00000000000000 0.12395056179285 0.37500000000000 30.974 > 9 26 P 0.50000000000000 0.12395056179285 0.37500000000000 30.974 > 9 27 P 0.00000000000000 0.62395056179285 0.37500000000000 30.974 > 9 28 P 0.50000000000000 0.62395056179285 0.37500000000000 30.974 > 9 29 P 0.00000000000000 0.12395056179285 0.87500000000000 30.974 > 9 30 P 0.50000000000000 0.12395056179285 0.87500000000000 30.974 > 9 31 P 0.00000000000000 0.62395056179285 0.87500000000000 30.974 > 9 32 P 0.50000000000000 0.62395056179285 0.87500000000000 30.974 > 9 33 K 0.08564481783493 0.07023009960172 0.12500000000000 39.098 > 33 34 K 0.58564481783493 0.07023009960172 0.12500000000000 39.098 > 33 35 K 0.08564481783493 0.57023009960172 0.12500000000000 39.098 > 33 36 K 0.58564481783493 0.57023009960172 0.12500000000000 39.098 > 33 37 K 0.08564481783493 0.07023009960172 0.62500000000000 39.098 > 33 38 K 0.58564481783493 0.07023009960172 0.62500000000000 39.098 > 33 39 K 0.08564481783493 0.57023009960172 0.62500000000000 39.098 > 33 40 K 0.58564481783493 0.57023009960172 0.62500000000000 39.098 > 33 41 K 0.41435518216507 0.07023009960172 0.12500000000000 39.098 > 41 42 K 0.91435518216507 0.07023009960172 0.12500000000000 39.098 > 41 43 K 0.41435518216507 0.57023009960172 0.12500000000000 39.098 > 41 44 K 0.91435518216507 0.57023009960172 0.12500000000000 39.098 > 41 45 K 0.41435518216507 0.07023009960172 0.62500000000000 39.098 > 41 46 K 0.91435518216507 0.07023009960172 0.62500000000000 39.098 > 41 47 K 0.41435518216507 0.57023009960172 0.62500000000000 39.098 > 41 48 K 0.91435518216507 0.57023009960172 0.62500000000000 39.098 > 41 49 K 0.41435518216507 0.42976990039828 0.37500000000000 39.098 > 49 50 K 0.91435518216507 0.42976990039828 0.37500000000000 39.098 > 49 51 K 0.41435518216507 0.92976990039828 0.37500000000000 39.098 > 49 52 K 0.91435518216507 0.92976990039828 0.37500000000000 39.098 > 49 53 K 0.41435518216507 0.42976990039828 0.87500000000000 39.098 > 49 54 K 0.91435518216507 0.42976990039828 0.87500000000000 39.098 > 49 55 K 0.41435518216507 0.92976990039828 0.87500000000000 39.098 > 49 56 K 0.91435518216507 0.92976990039828 0.87500000000000 39.098 > 49 57 K 0.08564481783493 0.42976990039828 0.37500000000000 39.098 > 57 58 K 0.58564481783493 0.42976990039828 0.37500000000000 39.098 > 57 59 K 0.08564481783493 0.92976990039828 0.37500000000000 39.098 > 57 60 K 0.58564481783493 0.92976990039828 0.37500000000000 39.098 > 57 61 K 0.08564481783493 0.42976990039828 0.87500000000000 39.098 > 57 62 K 0.58564481783493 0.42976990039828 0.87500000000000 39.098 > 57 63 K 0.08564481783493 0.92976990039828 0.87500000000000 39.098 > 57 64 K 0.58564481783493 0.92976990039828 0.87500000000000 39.098 > 57 65 K 0.33564481783493 0.32023009960172 0.12500000000000 39.098 > 33 66 K 0.83564481783493 0.32023009960172 0.12500000000000 39.098 > 33 67 K 0.33564481783493 0.82023009960172 0.12500000000000 39.098 > 33 68 K 0.83564481783493 0.82023009960172 0.12500000000000 39.098 > 33 69 K 0.33564481783493 0.32023009960172 0.62500000000000 39.098 > 33 70 K 0.83564481783493 0.32023009960172 0.62500000000000 39.098 > 33 71 K 0.33564481783493 0.82023009960172 0.62500000000000 39.098 > 33 72 K 0.83564481783493 0.82023009960172 0.62500000000000 39.098 > 33 73 K 0.16435518216507 0.32023009960172 0.12500000000000 39.098 > 41 74 K 0.66435518216507 0.32023009960172 0.12500000000000 39.098 > 41 75 K 0.16435518216507 0.82023009960172 0.12500000000000 39.098 > 41 76 K 0.66435518216507 0.82023009960172 0.12500000000000 39.098 > 41 77 K 0.16435518216507 0.32023009960172 0.62500000000000 39.098 > 41 78 K 0.66435518216507 0.32023009960172 0.62500000000000 39.098 > 41 79 K 0.16435518216507 0.82023009960172 0.62500000000000 39.098 > 41 80 K 0.66435518216507 0.82023009960172 0.62500000000000 39.098 > 41 81 K 0.16435518216507 0.17976990039828 0.37500000000000 39.098 > 49 82 K 0.66435518216507 0.17976990039828 0.37500000000000 39.098 > 49 83 K 0.16435518216507 0.67976990039828 0.37500000000000 39.098 > 49 84 K 0.66435518216507 0.67976990039828 0.37500000000000 39.098 > 49 85 K 0.16435518216507 0.17976990039828 0.87500000000000 39.098 > 49 86 K 0.66435518216507 0.17976990039828 0.87500000000000 39.098 > 49 87 K 0.16435518216507 0.67976990039828 0.87500000000000 39.098 > 49 88 K 0.66435518216507 0.67976990039828 0.87500000000000 39.098 > 49 89 K 0.33564481783493 0.17976990039828 0.37500000000000 39.098 > 57 90 K 0.83564481783493 0.17976990039828 0.37500000000000 39.098 > 57 91 K 0.33564481783493 0.67976990039828 0.37500000000000 39.098 > 57 92 K 0.83564481783493 0.67976990039828 0.37500000000000 39.098 > 57 93 K 0.33564481783493 0.17976990039828 0.87500000000000 39.098 > 57 94 K 0.83564481783493 0.17976990039828 0.87500000000000 39.098 > 57 95 K 0.33564481783493 0.67976990039828 0.87500000000000 39.098 > 57 96 K 0.83564481783493 0.67976990039828 0.87500000000000 39.098 > 57 97 Ag 0.25000000000000 0.00000000000000 0.00000000000000 107.868 > 97 98 Ag 0.75000000000000 0.00000000000000 0.00000000000000 107.868 > 97 99 Ag 0.25000000000000 0.50000000000000 0.00000000000000 107.868 > 97 100 Ag 0.75000000000000 0.50000000000000 0.00000000000000 107.868 > 97 101 Ag 0.25000000000000 0.00000000000000 0.50000000000000 107.868 > 97 102 Ag 0.75000000000000 0.00000000000000 0.50000000000000 107.868 > 97 103 Ag 0.25000000000000 0.50000000000000 0.50000000000000 107.868 > 97 104 Ag 0.75000000000000 0.50000000000000 0.50000000000000 107.868 > 97 105 Ag 0.25000000000000 0.00000000000000 0.25000000000000 107.868 > 105 106 Ag 0.75000000000000 0.00000000000000 0.25000000000000 107.868 > 105 107 Ag 0.25000000000000 0.50000000000000 0.25000000000000 107.868 > 105 108 Ag 0.75000000000000 0.50000000000000 0.25000000000000 107.868 > 105 109 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 105 110 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 105 111 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 105 112 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 105 113 Ag 0.00000000000000 0.25000000000000 0.00000000000000 107.868 > 97 114 Ag 0.50000000000000 0.25000000000000 0.00000000000000 107.868 > 97 115 Ag 0.00000000000000 0.75000000000000 0.00000000000000 107.868 > 97 116 Ag 0.50000000000000 0.75000000000000 0.00000000000000 107.868 > 97 117 Ag 0.00000000000000 0.25000000000000 0.50000000000000 107.868 > 97 118 Ag 0.50000000000000 0.25000000000000 0.50000000000000 107.868 > 97 119 Ag 0.00000000000000 0.75000000000000 0.50000000000000 107.868 > 97 120 Ag 0.50000000000000 0.75000000000000 0.50000000000000 107.868 > 97 121 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 105 122 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 105 123 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 105 124 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 105 125 Ag 0.00000000000000 0.25000000000000 0.75000000000000 107.868 > 105 126 Ag 0.50000000000000 0.25000000000000 0.75000000000000 107.868 > 105 127 Ag 0.00000000000000 0.75000000000000 0.75000000000000 107.868 > 105 128 Ag 0.50000000000000 0.75000000000000 0.75000000000000 107.868 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2104124 0.0000000 0.0000000 0.0000000 6.6823070 0.0000000 0.0000000 0.0000000 10.5538443 -------------------------- Born effective charges -------------------------- 1 P -1.6050352 0.0000000 0.0000000 0.0000000 -2.6883230 0.0000000 0.0000000 0.0000000 -2.8205643 2 P -1.6050352 0.0000000 0.0000000 0.0000000 -2.6883230 0.0000000 0.0000000 0.0000000 -2.8205643 3 K 1.1655274 -0.0955630 0.0000000 -0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 4 K 1.1655274 0.0955630 0.0000000 0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 5 K 1.1655274 -0.0955630 0.0000000 -0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 6 K 1.1655274 0.0955630 0.0000000 0.2317266 1.1326631 0.0000000 0.0000000 0.0000000 1.1101184 7 Ag -0.7260197 0.0000000 0.0000000 0.0000000 0.4229968 0.6971905 0.0000000 1.7217417 0.6003275 8 Ag -0.7260197 0.0000000 0.0000000 0.0000000 0.4229968 -0.6971905 0.0000000 -1.7217417 0.6003275 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zyz) 0.00000002 (zyz) 0.00000002 (zzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 299, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 105 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 2.158 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.479 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 6.899 ( 0.000 0.000 0.000) 0.000 7.653 ( 0.000 0.000 0.000) 0.000 8.789 ( 0.000 0.000 0.000) 0.000 9.062 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 5.618 -23.377 0.000) 24.042 0.498 ( 23.333 -11.657 0.000) 26.083 0.716 ( 15.170 -30.389 0.000) 33.965 2.147 ( -0.459 1.041 0.000) 1.138 2.245 ( -3.041 0.575 0.000) 3.095 2.365 ( 5.845 -2.594 0.000) 6.395 2.585 ( 0.141 8.609 0.000) 8.610 2.629 ( 1.328 2.934 0.000) 3.220 2.654 ( 6.890 8.237 0.000) 10.739 2.979 ( -4.158 4.439 0.000) 6.083 3.042 ( 1.611 -11.788 0.000) 11.898 3.195 ( -8.390 -7.018 0.000) 10.938 3.314 ( 1.891 -4.110 0.000) 4.524 3.460 ( -11.885 -4.894 0.000) 12.853 3.746 ( 2.185 4.417 0.000) 4.928 3.924 ( -20.658 -1.353 0.000) 20.702 4.065 ( -1.101 2.079 0.000) 2.353 4.464 ( -6.971 -2.745 0.000) 7.492 4.698 ( 10.636 -3.456 0.000) 11.183 5.502 ( 31.502 25.651 0.000) 40.624 6.890 ( -0.248 0.714 0.000) 0.756 7.672 ( 0.244 -1.963 0.000) 1.978 8.798 ( -0.371 -1.294 0.000) 1.346 9.542 ( -21.473 -15.348 0.000) 26.394 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 4.841 -20.336 0.000) 20.904 0.969 ( 20.343 -11.233 0.000) 23.238 1.361 ( 12.360 -25.827 0.000) 28.632 2.105 ( -1.988 2.268 0.000) 3.016 2.194 ( -3.085 0.235 0.000) 3.094 2.419 ( 1.973 11.871 0.000) 12.034 2.506 ( 7.662 -2.761 0.000) 8.144 2.584 ( 6.831 10.773 0.000) 12.756 2.630 ( -0.079 -0.762 0.000) 0.766 2.846 ( -5.671 3.294 0.000) 6.559 3.192 ( -7.307 -5.301 0.000) 9.027 3.262 ( 2.716 -11.208 0.000) 11.533 3.372 ( -4.766 -0.195 0.000) 4.770 3.435 ( 3.803 -3.582 0.000) 5.224 3.645 ( -18.969 3.076 0.000) 19.217 3.715 ( 2.996 3.082 0.000) 4.298 3.994 ( -2.054 4.076 0.000) 4.564 4.377 ( -11.695 -1.056 0.000) 11.743 4.896 ( 8.841 -4.466 0.000) 9.905 5.475 ( 15.046 13.709 0.000) 20.355 6.874 ( -0.267 0.709 0.000) 0.758 7.715 ( 0.281 -2.535 0.000) 2.550 8.815 ( -0.584 -1.384 0.000) 1.502 9.515 ( -9.746 -5.835 0.000) 11.359 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 3.271 -14.040 0.000) 14.416 1.361 ( 13.719 -8.747 0.000) 16.270 1.839 ( 6.887 -15.699 0.000) 17.143 2.040 ( -2.316 1.493 0.000) 2.756 2.159 ( -1.894 0.669 0.000) 2.009 2.259 ( 1.536 9.329 0.000) 9.455 2.472 ( 3.037 9.878 0.000) 10.334 2.620 ( 3.173 -1.900 0.000) 3.699 2.643 ( -0.065 -0.729 0.000) 0.732 2.778 ( 1.555 0.014 0.000) 1.555 3.193 ( -4.899 -4.272 0.000) 6.500 3.299 ( -2.732 3.174 0.000) 4.187 3.346 ( -15.377 4.743 0.000) 16.092 3.469 ( 2.964 -9.172 0.000) 9.639 3.557 ( 2.996 -3.952 0.000) 4.959 3.764 ( 9.607 0.020 0.000) 9.607 3.883 ( -2.544 5.463 0.000) 6.026 4.202 ( -14.324 1.710 0.000) 14.426 5.052 ( 4.431 -3.755 0.000) 5.808 5.439 ( 7.101 7.693 0.000) 10.469 6.863 ( -0.138 0.324 0.000) 0.352 7.754 ( 0.162 -1.656 0.000) 1.664 8.825 ( -0.451 -0.641 0.000) 0.783 9.491 ( -4.417 -2.349 0.000) 5.003 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 0.000 -0.000 0.000) 0.000 1.539 ( -0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 -0.000 0.000) 0.000 2.123 ( -0.000 -0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 -0.000 0.000) 0.000 2.649 ( 0.000 -0.000 0.000) 0.000 2.658 ( -0.000 -0.000 0.000) 0.000 2.838 ( -0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 -0.000 0.000) 0.000 3.246 ( 0.000 -0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 -0.000 0.000) 0.000 3.793 ( 0.000 -0.000 0.000) 0.000 3.922 ( 0.000 -0.000 0.000) 0.000 4.007 ( -0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.417 ( 0.000 -0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 7.769 ( 0.000 -0.000 0.000) 0.000 8.827 ( 0.000 -0.000 0.000) 0.000 9.482 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 14.456 -0.000 0.000) 14.456 0.396 ( 15.784 -0.000 0.000) 15.784 0.987 ( 34.998 -0.000 0.000) 34.998 2.150 ( -0.609 0.000 0.000) 0.609 2.189 ( -5.896 0.000 0.000) 5.896 2.444 ( 9.136 -0.000 0.000) 9.136 2.597 ( -0.750 0.000 0.000) 0.750 2.796 ( 3.719 -0.000 0.000) 3.719 2.887 ( 7.998 -0.000 0.000) 7.998 2.892 ( -6.642 0.000 0.000) 6.642 2.916 ( 2.439 -0.000 0.000) 2.439 3.020 ( -3.208 0.000 0.000) 3.208 3.236 ( -4.799 0.000 0.000) 4.799 3.374 ( 4.379 -0.000 0.000) 4.379 3.665 ( -16.919 0.000 0.000) 16.919 3.801 ( 2.401 -0.000 0.000) 2.401 4.062 ( -2.107 0.000 0.000) 2.107 4.316 ( -11.460 0.000 0.000) 11.460 4.797 ( 9.377 -0.000 0.000) 9.377 6.111 ( -1.481 0.000 0.000) 1.481 6.891 ( -0.547 0.000 0.000) 0.547 7.660 ( 0.518 -0.000 0.000) 0.518 8.801 ( 0.935 -0.000 0.000) 0.935 9.058 ( -0.286 0.000 0.000) 0.286 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 10.746 -14.628 0.000) 18.152 0.821 ( 11.469 -21.914 0.000) 24.734 1.425 ( 26.254 -4.394 0.000) 26.619 2.089 ( -6.115 1.325 0.000) 6.257 2.149 ( -1.892 -0.729 0.000) 2.027 2.549 ( 2.462 -1.689 0.000) 2.986 2.587 ( 0.035 1.496 0.000) 1.497 2.685 ( 2.733 10.613 0.000) 10.959 2.792 ( -4.994 5.076 0.000) 7.121 2.915 ( 9.919 8.952 0.000) 13.361 3.011 ( -4.524 -5.072 0.000) 6.796 3.113 ( 3.611 -11.833 0.000) 12.372 3.201 ( -9.122 -6.660 0.000) 11.294 3.406 ( -3.244 -0.597 0.000) 3.299 3.533 ( 0.268 1.316 0.000) 1.343 3.831 ( 4.207 1.056 0.000) 4.338 4.012 ( -2.896 2.057 0.000) 3.552 4.184 ( -12.836 -2.435 0.000) 13.064 4.912 ( 4.181 -2.849 0.000) 5.059 5.902 ( 3.158 17.162 0.000) 17.450 6.879 ( -0.592 0.465 0.000) 0.753 7.683 ( 0.562 -1.755 0.000) 1.843 8.796 ( 0.346 0.388 0.000) 0.519 9.217 ( -5.432 -14.046 0.000) 15.060 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 7.503 -14.886 0.000) 16.670 1.296 ( 9.609 -17.715 0.000) 20.153 1.763 ( 11.461 -5.954 0.000) 12.915 1.994 ( -6.341 0.028 0.000) 6.341 2.138 ( -1.295 -0.382 0.000) 1.350 2.475 ( 2.207 12.346 0.000) 12.542 2.538 ( -7.447 2.328 0.000) 7.803 2.575 ( -11.852 0.967 0.000) 11.892 2.629 ( 0.039 -0.268 0.000) 0.270 2.941 ( 13.768 6.769 0.000) 15.342 3.049 ( -4.602 -5.876 0.000) 7.464 3.206 ( -1.134 -1.675 0.000) 2.023 3.348 ( -0.932 3.049 0.000) 3.188 3.349 ( 3.860 -10.800 0.000) 11.470 3.590 ( 6.249 -0.386 0.000) 6.261 3.899 ( 6.820 -0.540 0.000) 6.841 3.922 ( -3.381 3.922 0.000) 5.178 4.056 ( -8.231 0.639 0.000) 8.256 4.987 ( -2.005 -4.435 0.000) 4.867 5.682 ( 0.614 12.816 0.000) 12.830 6.865 ( -0.373 0.335 0.000) 0.502 7.724 ( 0.371 -2.210 0.000) 2.241 8.798 ( -0.790 -0.832 0.000) 1.148 9.342 ( -3.505 -8.785 0.000) 9.458 ======================= Grid point 13 (9/105) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 4.357 -8.545 0.000) 9.592 1.556 ( 1.603 0.019 0.000) 1.603 1.904 ( -3.526 -8.189 0.000) 8.916 1.940 ( -4.948 -2.670 0.000) 5.622 2.130 ( -0.551 -0.259 0.000) 0.609 2.304 ( 1.808 10.386 0.000) 10.542 2.322 ( -9.966 1.285 0.000) 10.049 2.559 ( -5.885 -5.513 0.000) 8.064 2.641 ( -0.075 -0.797 0.000) 0.800 2.961 ( 6.383 7.971 0.000) 10.211 3.102 ( -3.193 -7.121 0.000) 7.804 3.267 ( 12.439 2.555 0.000) 12.698 3.303 ( 0.692 1.377 0.000) 1.541 3.553 ( 3.396 -7.321 0.000) 8.071 3.642 ( 2.962 1.559 0.000) 3.347 3.807 ( -3.272 4.003 0.000) 5.170 3.844 ( -8.761 2.287 0.000) 9.055 4.143 ( 16.889 -0.831 0.000) 16.909 5.002 ( -7.843 -4.904 0.000) 9.250 5.490 ( -3.513 8.330 0.000) 9.040 6.859 ( -0.132 0.050 0.000) 0.141 7.758 ( 0.140 -1.380 0.000) 1.387 8.803 ( -1.189 -1.443 0.000) 1.870 9.434 ( -0.094 -5.525 0.000) 5.526 ======================= Grid point 14 (10/105) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -15.892 11.576 0.000) 19.661 1.398 ( 0.362 6.207 0.000) 6.218 1.961 ( -1.216 2.407 0.000) 2.697 1.972 ( -2.070 -6.514 0.000) 6.835 2.144 ( 0.744 -2.005 0.000) 2.138 2.210 ( 1.049 3.068 0.000) 3.243 2.275 ( -4.501 -6.090 0.000) 7.573 2.548 ( -5.927 -1.714 0.000) 6.170 2.648 ( -0.026 -0.125 0.000) 0.127 2.882 ( 4.963 8.135 0.000) 9.529 3.203 ( -0.694 -7.787 0.000) 7.818 3.293 ( 2.616 1.275 0.000) 2.910 3.403 ( 1.664 -3.985 0.000) 4.319 3.577 ( -0.937 6.838 0.000) 6.902 3.621 ( 0.620 3.598 0.000) 3.651 3.775 ( 9.161 3.290 0.000) 9.734 3.806 ( 0.752 -6.403 0.000) 6.447 4.371 ( 15.605 -0.395 0.000) 15.610 4.941 ( -12.306 -3.152 0.000) 12.704 5.324 ( -6.986 3.463 0.000) 7.797 6.859 ( 0.006 -0.178 0.000) 0.178 7.769 ( -0.015 0.214 0.000) 0.214 8.817 ( -0.602 -1.495 0.000) 1.612 9.524 ( 2.595 -3.507 0.000) 4.362 ======================= Grid point 15 (11/105) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -17.472 14.032 0.000) 22.409 1.183 ( -1.210 17.539 0.000) 17.581 1.728 ( -1.372 22.838 0.000) 22.879 2.065 ( 0.183 -5.081 0.000) 5.084 2.209 ( 1.334 -1.056 0.000) 1.701 2.232 ( -0.525 -7.696 0.000) 7.714 2.361 ( -2.825 -8.812 0.000) 9.253 2.469 ( -4.607 2.288 0.000) 5.143 2.644 ( 0.028 0.613 0.000) 0.613 2.872 ( 3.506 -0.049 0.000) 3.506 3.289 ( 0.741 -1.545 0.000) 1.714 3.360 ( 4.264 -5.008 0.000) 6.577 3.413 ( -1.241 10.193 0.000) 10.268 3.450 ( -2.621 -3.257 0.000) 4.180 3.557 ( -2.443 1.376 0.000) 2.804 3.930 ( 0.965 -6.110 0.000) 6.186 3.939 ( 17.297 0.926 0.000) 17.322 4.532 ( 10.016 1.265 0.000) 10.096 4.794 ( -13.203 0.631 0.000) 13.218 5.204 ( -8.383 -1.014 0.000) 8.444 6.865 ( 0.059 -0.514 0.000) 0.517 7.750 ( -0.073 1.853 0.000) 1.855 8.831 ( 0.073 -0.355 0.000) 0.362 9.616 ( 3.782 -2.755 0.000) 4.679 ======================= Grid point 16 (12/105) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -0.000 15.860 0.000) 15.860 0.834 ( -0.000 22.967 0.000) 22.967 1.237 ( -0.000 33.794 0.000) 33.794 2.125 ( 0.000 -2.218 0.000) 2.218 2.245 ( 0.000 -1.649 0.000) 1.649 2.381 ( -0.000 3.521 0.000) 3.521 2.388 ( 0.000 -11.336 0.000) 11.336 2.486 ( 0.000 -8.148 0.000) 8.148 2.632 ( -0.000 0.830 0.000) 0.830 2.932 ( 0.000 -3.700 0.000) 3.700 3.225 ( -0.000 11.478 0.000) 11.478 3.305 ( -0.000 0.583 0.000) 0.583 3.382 ( -0.000 6.740 0.000) 6.740 3.526 ( 0.000 -6.234 0.000) 6.234 3.589 ( 0.000 -8.326 0.000) 8.326 4.021 ( 0.000 -4.155 0.000) 4.155 4.084 ( 0.000 -1.607 0.000) 1.607 4.572 ( -0.000 3.102 0.000) 3.102 4.643 ( -0.000 2.933 0.000) 2.933 5.158 ( 0.000 -1.685 0.000) 1.685 6.878 ( 0.000 -0.864 0.000) 0.864 7.711 ( -0.000 2.672 0.000) 2.672 8.824 ( -0.000 1.193 0.000) 1.193 9.699 ( 0.000 -2.913 0.000) 2.913 ======================= Grid point 19 (13/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 13.543 -0.000 0.000) 13.543 0.801 ( 15.665 -0.000 0.000) 15.665 1.694 ( 19.327 -0.000 0.000) 19.327 1.997 ( -8.744 0.000 0.000) 8.744 2.129 ( -0.971 0.000 0.000) 0.971 2.477 ( -10.115 0.000 0.000) 10.115 2.586 ( -0.198 0.000 0.000) 0.198 2.719 ( -15.826 0.000 0.000) 15.826 2.888 ( 3.219 -0.000 0.000) 3.219 2.910 ( -4.831 0.000 0.000) 4.831 2.999 ( 3.820 -0.000 0.000) 3.820 3.090 ( 7.286 -0.000 0.000) 7.286 3.197 ( 13.614 -0.000 0.000) 13.614 3.384 ( 1.167 -0.000 0.000) 1.167 3.588 ( 5.259 -0.000 0.000) 5.259 3.831 ( -4.131 0.000 0.000) 4.131 3.989 ( -3.363 0.000 0.000) 3.363 4.063 ( -0.377 0.000 0.000) 0.377 4.910 ( -1.164 0.000 0.000) 1.164 5.998 ( -8.090 0.000 0.000) 8.090 6.874 ( -0.760 0.000 0.000) 0.760 7.676 ( 0.688 -0.000 0.000) 0.688 8.832 ( 1.404 -0.000 0.000) 1.404 9.050 ( -0.353 0.000 0.000) 0.353 ======================= Grid point 20 (14/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 11.222 -8.828 0.000) 14.278 1.137 ( 12.555 -15.358 0.000) 19.836 1.871 ( 7.970 2.112 0.000) 8.245 1.888 ( -8.806 -0.817 0.000) 8.844 2.118 ( -0.957 -0.218 0.000) 0.982 2.334 ( -16.646 -4.050 0.000) 17.131 2.473 ( -12.154 3.495 0.000) 12.646 2.588 ( 0.014 -0.021 0.000) 0.026 2.754 ( 2.428 12.860 0.000) 13.087 2.889 ( -5.427 -4.699 0.000) 7.178 3.210 ( 3.684 -11.998 0.000) 12.550 3.218 ( 3.183 1.410 0.000) 3.481 3.241 ( 10.466 4.667 0.000) 11.459 3.430 ( 6.921 2.548 0.000) 7.375 3.673 ( 6.651 -0.012 0.000) 6.651 3.807 ( -4.907 -4.044 0.000) 6.358 3.928 ( -3.430 2.108 0.000) 4.026 4.153 ( 15.070 0.710 0.000) 15.086 4.875 ( -7.041 -2.066 0.000) 7.338 5.799 ( -10.220 7.645 0.000) 12.764 6.863 ( -0.583 0.124 0.000) 0.596 7.697 ( 0.525 -1.479 0.000) 1.569 8.808 ( 0.378 2.766 0.000) 2.791 9.152 ( -0.745 -9.896 0.000) 9.924 ======================= Grid point 21 (15/105) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 7.688 -9.516 0.000) 12.233 1.530 ( 7.870 -11.979 0.000) 14.333 1.765 ( -10.302 4.726 0.000) 11.334 1.814 ( -7.214 -3.112 0.000) 7.856 2.114 ( -0.652 -0.532 0.000) 0.841 2.200 ( -8.890 -0.818 0.000) 8.927 2.405 ( -3.531 -5.455 0.000) 6.498 2.522 ( 1.349 11.560 0.000) 11.639 2.633 ( 0.190 1.121 0.000) 1.137 2.925 ( -4.242 -7.431 0.000) 8.556 3.163 ( 3.783 5.762 0.000) 6.892 3.308 ( 0.170 -1.019 0.000) 1.033 3.445 ( 3.265 -10.873 0.000) 11.353 3.450 ( 4.108 5.776 0.000) 7.088 3.718 ( 3.591 2.240 0.000) 4.232 3.834 ( -3.168 4.097 0.000) 5.179 3.840 ( 7.109 0.055 0.000) 7.109 4.387 ( 20.664 0.993 0.000) 20.688 4.802 ( -11.645 -3.796 0.000) 12.248 5.531 ( -11.480 7.237 0.000) 13.571 6.857 ( -0.261 -0.038 0.000) 0.263 7.732 ( 0.244 -1.897 0.000) 1.912 8.776 ( -0.832 0.481 0.000) 0.961 9.309 ( 0.164 -9.301 0.000) 9.302 ======================= Grid point 22 (16/105) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -10.155 14.187 0.000) 17.447 1.443 ( 2.852 -2.736 0.000) 3.952 1.824 ( -3.210 -6.790 0.000) 7.511 1.886 ( 2.484 -10.761 0.000) 11.044 2.122 ( -0.156 -1.188 0.000) 1.198 2.152 ( -3.711 -3.331 0.000) 4.986 2.340 ( 0.807 10.528 0.000) 10.558 2.454 ( -2.105 -3.427 0.000) 4.022 2.639 ( -0.034 -0.789 0.000) 0.790 3.034 ( -1.042 -9.630 0.000) 9.687 3.117 ( 5.308 9.063 0.000) 10.503 3.302 ( -3.585 -0.507 0.000) 3.621 3.351 ( -2.375 2.497 0.000) 3.446 3.637 ( 3.156 -5.467 0.000) 6.312 3.699 ( 1.323 3.799 0.000) 4.023 3.723 ( -3.184 2.373 0.000) 3.971 3.985 ( 14.546 1.465 0.000) 14.620 4.583 ( 12.044 1.905 0.000) 12.193 4.718 ( -9.672 -3.325 0.000) 10.227 5.293 ( -9.502 4.489 0.000) 10.509 6.857 ( -0.053 -0.146 0.000) 0.155 7.760 ( 0.051 -1.186 0.000) 1.187 8.776 ( -0.674 -1.720 0.000) 1.848 9.454 ( 0.860 -7.343 0.000) 7.393 ======================= Grid point 23 (17/105) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.000 16.487 0.000) 16.487 1.404 ( -0.000 9.071 0.000) 9.071 1.942 ( 0.000 -8.692 0.000) 8.692 1.962 ( -0.000 4.839 0.000) 4.839 2.152 ( 0.000 -2.727 0.000) 2.727 2.217 ( 0.000 -6.771 0.000) 6.771 2.228 ( -0.000 3.410 0.000) 3.410 2.462 ( -0.000 0.202 0.000) 0.202 2.648 ( 0.000 -0.177 0.000) 0.177 2.968 ( -0.000 9.424 0.000) 9.424 3.195 ( 0.000 -9.052 0.000) 9.052 3.305 ( 0.000 -4.258 0.000) 4.258 3.354 ( 0.000 -2.399 0.000) 2.399 3.562 ( -0.000 8.760 0.000) 8.760 3.630 ( -0.000 5.379 0.000) 5.379 3.818 ( 0.000 -8.132 0.000) 8.132 4.077 ( -0.000 1.040 0.000) 1.040 4.655 ( 0.000 -3.033 0.000) 3.033 4.659 ( -0.000 3.131 0.000) 3.131 5.170 ( -0.000 2.649 0.000) 2.649 6.860 ( 0.000 -0.251 0.000) 0.251 7.768 ( -0.000 0.302 0.000) 0.302 8.807 ( 0.000 -2.148 0.000) 2.148 9.566 ( 0.000 -5.412 0.000) 5.412 ======================= Grid point 28 (18/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 11.616 -0.000 0.000) 11.616 1.170 ( 12.298 -0.000 0.000) 12.298 1.760 ( -9.398 0.000 0.000) 9.398 2.006 ( 6.501 -0.000 0.000) 6.501 2.056 ( -17.819 0.000 0.000) 17.819 2.105 ( -0.757 0.000 0.000) 0.757 2.350 ( -10.548 0.000 0.000) 10.548 2.584 ( -0.032 0.000 0.000) 0.032 2.783 ( -4.740 0.000 0.000) 4.740 2.953 ( 1.740 -0.000 0.000) 1.740 3.094 ( 3.133 -0.000 0.000) 3.133 3.249 ( 1.517 -0.000 0.000) 1.517 3.310 ( -4.610 0.000 0.000) 4.610 3.570 ( 7.990 -0.000 0.000) 7.990 3.761 ( 1.716 -0.000 0.000) 1.716 3.803 ( 14.625 -0.000 0.000) 14.625 3.905 ( -2.826 0.000 0.000) 2.826 4.404 ( 22.783 -0.000 0.000) 22.783 4.738 ( -11.861 0.000 0.000) 11.861 5.679 ( -16.739 0.000 0.000) 16.739 6.856 ( -0.528 0.000 0.000) 0.528 7.691 ( 0.455 -0.000 0.000) 0.455 8.865 ( 1.043 -0.000 0.000) 1.043 9.042 ( -0.209 0.000 0.000) 0.209 ======================= Grid point 29 (19/105) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 7.907 -5.445 0.000) 9.600 1.409 ( 7.099 -12.095 0.000) 14.024 1.669 ( -7.105 -2.538 0.000) 7.545 1.773 ( -8.925 9.243 0.000) 12.849 2.099 ( -2.303 -1.840 0.000) 2.948 2.100 ( -0.405 -0.267 0.000) 0.485 2.277 ( -3.348 -4.846 0.000) 5.889 2.588 ( 0.004 -0.309 0.000) 0.309 2.771 ( -3.052 -4.720 0.000) 5.620 2.799 ( 0.963 13.512 0.000) 13.546 3.232 ( -1.010 1.504 0.000) 1.811 3.274 ( -1.407 -1.181 0.000) 1.837 3.284 ( 1.725 -12.262 0.000) 12.382 3.586 ( 1.949 5.779 0.000) 6.099 3.778 ( 1.492 0.853 0.000) 1.719 3.856 ( -1.712 2.341 0.000) 2.900 4.018 ( 17.020 0.481 0.000) 17.027 4.576 ( -12.960 -1.344 0.000) 13.029 4.699 ( 20.612 0.981 0.000) 20.635 5.425 ( -17.089 2.697 0.000) 17.300 6.852 ( -0.239 -0.111 0.000) 0.263 7.707 ( 0.206 -1.296 0.000) 1.312 8.813 ( 0.046 4.476 0.000) 4.476 9.149 ( 0.158 -9.805 0.000) 9.806 ======================= Grid point 30 (20/105) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 0.000 -5.985 0.000) 5.985 1.528 ( -0.000 12.862 0.000) 12.862 1.689 ( 0.000 -5.757 0.000) 5.757 1.690 ( 0.000 -14.992 0.000) 14.992 2.086 ( 0.000 -1.070 0.000) 1.070 2.105 ( 0.000 -0.676 0.000) 0.676 2.367 ( 0.000 -5.956 0.000) 5.956 2.540 ( -0.000 10.617 0.000) 10.617 2.636 ( -0.000 2.256 0.000) 2.256 2.863 ( 0.000 -8.721 0.000) 8.721 3.227 ( 0.000 -0.793 0.000) 0.793 3.269 ( -0.000 0.940 0.000) 0.940 3.454 ( -0.000 10.213 0.000) 10.213 3.493 ( 0.000 -11.478 0.000) 11.478 3.761 ( -0.000 2.466 0.000) 2.466 3.786 ( -0.000 4.723 0.000) 4.723 4.134 ( -0.000 2.179 0.000) 2.179 4.510 ( 0.000 -4.489 0.000) 4.489 4.808 ( -0.000 5.099 0.000) 5.099 5.255 ( -0.000 1.710 0.000) 1.710 6.853 ( 0.000 -0.192 0.000) 0.192 7.735 ( 0.000 -1.770 0.000) 1.770 8.764 ( -0.000 1.096 0.000) 1.096 9.316 ( 0.000 -9.732 0.000) 9.732 ======================= Grid point 38 (21/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.000 -0.000 0.000) 0.000 1.351 ( 0.000 -0.000 0.000) 0.000 1.591 ( 0.000 -0.000 0.000) 0.000 1.798 ( 0.000 -0.000 0.000) 0.000 2.082 ( 0.000 -0.000 0.000) 0.000 2.095 ( 0.000 -0.000 0.000) 0.000 2.196 ( 0.000 -0.000 0.000) 0.000 2.584 ( 0.000 -0.000 0.000) 0.000 2.711 ( 0.000 -0.000 0.000) 0.000 2.975 ( 0.000 -0.000 0.000) 0.000 3.138 ( 0.000 -0.000 0.000) 0.000 3.225 ( 0.000 -0.000 0.000) 0.000 3.261 ( 0.000 -0.000 0.000) 0.000 3.653 ( 0.000 -0.000 0.000) 0.000 3.792 ( -0.000 0.000 0.000) 0.000 3.865 ( 0.000 -0.000 0.000) 0.000 4.183 ( 0.000 -0.000 0.000) 0.000 4.425 ( 0.000 -0.000 0.000) 0.000 4.906 ( 0.000 -0.000 0.000) 0.000 5.280 ( 0.000 -0.000 0.000) 0.000 6.849 ( 0.000 -0.000 0.000) 0.000 7.698 ( 0.000 -0.000 0.000) 0.000 8.880 ( 0.000 -0.000 0.000) 0.000 9.040 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 67 (22/105) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 0.000 0.000 15.170) 15.170 0.558 ( 0.000 0.000 25.962) 25.962 0.730 ( 0.000 0.000 34.073) 34.073 2.051 ( 0.000 0.000 -7.830) 7.830 2.383 ( 0.000 0.000 5.161) 5.161 2.443 ( 0.000 0.000 -12.696) 12.696 2.573 ( 0.000 0.000 -3.952) 3.952 2.682 ( 0.000 0.000 -14.371) 14.371 2.776 ( 0.000 0.000 2.392) 2.392 2.848 ( 0.000 0.000 4.117) 4.117 3.011 ( 0.000 0.000 -0.714) 0.714 3.082 ( 0.000 0.000 1.601) 1.601 3.237 ( 0.000 0.000 -4.682) 4.682 3.413 ( 0.000 0.000 9.624) 9.624 3.666 ( 0.000 0.000 2.925) 2.925 3.964 ( 0.000 0.000 -4.171) 4.171 4.129 ( 0.000 0.000 2.316) 2.316 4.462 ( 0.000 0.000 -1.574) 1.574 4.608 ( 0.000 0.000 2.716) 2.716 5.177 ( 0.000 0.000 -2.060) 2.060 6.962 ( 0.000 0.000 5.871) 5.871 8.272 ( 0.000 0.000 -5.792) 5.792 8.821 ( 0.000 0.000 2.666) 2.666 9.060 ( 0.000 0.000 -0.219) 0.219 ======================= Grid point 68 (23/105) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 5.148 -6.261 16.443) 18.332 0.617 ( 26.044 -6.303 8.101) 27.993 1.090 ( 5.122 -24.821 24.659) 35.360 2.071 ( 1.408 -0.737 -6.339) 6.535 2.349 ( 2.506 8.719 -10.936) 14.209 2.429 ( 2.657 0.540 2.825) 3.916 2.481 ( -6.796 7.941 10.958) 15.143 2.585 ( 0.034 0.413 -2.921) 2.950 2.727 ( 3.053 0.633 -5.870) 6.647 2.894 ( 3.914 -1.417 -3.721) 5.583 2.970 ( -2.790 4.145 -1.112) 5.119 3.171 ( -7.140 -7.922 -4.216) 11.468 3.300 ( -3.383 -5.912 -5.916) 9.022 3.473 ( 3.646 -3.407 7.226) 8.782 3.678 ( 4.713 2.911 0.490) 5.561 3.874 ( -13.195 0.209 -2.743) 13.478 4.081 ( -4.538 1.498 0.860) 4.855 4.425 ( -8.133 -2.771 -2.228) 8.876 4.707 ( 10.441 -2.172 1.645) 10.791 5.279 ( 15.292 3.856 -7.385) 17.414 6.978 ( -0.614 -1.539 5.910) 6.138 8.021 ( -4.433 13.888 10.522) 17.979 8.780 ( 0.216 0.809 -0.265) 0.879 9.287 ( -4.351 -15.872 -10.770) 19.669 ======================= Grid point 69 (24/105) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 5.656 -18.103 1.087) 18.997 1.056 ( 22.347 -7.991 5.229) 24.302 1.548 ( 6.829 -19.608 13.960) 25.019 2.085 ( 0.345 0.957 -2.838) 3.015 2.227 ( 2.065 7.951 -8.864) 12.085 2.294 ( -4.676 4.410 5.564) 8.501 2.529 ( 6.074 -1.709 1.856) 6.577 2.591 ( 0.089 -0.700 -3.713) 3.780 2.690 ( 4.622 9.269 3.979) 11.095 2.855 ( -2.610 3.367 0.860) 4.346 3.028 ( 3.213 -6.783 -12.730) 14.778 3.148 ( -7.645 -3.144 -6.594) 10.574 3.346 ( -3.620 -4.863 -2.496) 6.556 3.577 ( 3.705 -3.914 8.026) 9.667 3.630 ( -11.505 4.069 -0.722) 12.224 3.707 ( -0.623 1.233 0.210) 1.397 3.983 ( -3.573 3.774 -0.662) 5.239 4.343 ( -11.474 -2.049 -2.515) 11.924 4.888 ( 9.242 -3.409 -0.087) 9.852 5.370 ( 12.140 6.435 -6.394) 15.154 6.977 ( -1.106 0.231 7.145) 7.234 7.840 ( -1.670 4.334 7.621) 8.925 8.782 ( -0.144 -0.541 -2.311) 2.378 9.398 ( -5.328 -6.781 -8.559) 12.151 ======================= Grid point 70 (25/105) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 4.231 -16.534 -2.132) 17.200 1.408 ( 12.750 -5.654 3.307) 14.333 1.843 ( 4.973 -5.491 0.628) 7.435 2.049 ( 0.141 3.012 -0.646) 3.083 2.160 ( 2.637 3.949 -5.712) 7.428 2.201 ( -4.299 -0.768 4.290) 6.122 2.550 ( -0.541 7.954 3.568) 8.735 2.597 ( 0.396 0.092 -3.401) 3.425 2.635 ( 3.870 -0.614 0.865) 4.013 2.833 ( 3.509 -1.072 4.504) 5.809 3.119 ( -3.554 -2.366 -8.676) 9.670 3.157 ( 1.900 -3.218 -8.782) 9.544 3.369 ( -13.899 4.869 2.025) 14.866 3.381 ( -2.897 -5.112 -4.586) 7.454 3.681 ( 4.096 -0.645 5.506) 6.893 3.753 ( 5.455 -1.446 0.146) 5.645 3.882 ( -0.644 3.114 0.122) 3.182 4.195 ( -12.994 0.923 -0.536) 13.038 5.033 ( 4.768 -2.863 -1.291) 5.710 5.392 ( 6.322 4.731 -3.525) 8.647 6.954 ( -0.795 0.750 7.183) 7.266 7.793 ( -0.486 0.678 2.651) 2.779 8.787 ( -0.223 -0.295 -3.019) 3.041 9.415 ( -3.104 -2.493 -6.549) 7.665 ======================= Grid point 71 (26/105) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 0.000 -0.000 1.052) 1.052 1.514 ( -0.000 0.000 -1.980) 1.980 1.897 ( 0.000 -0.000 -5.870) 5.870 2.021 ( 0.000 -0.000 1.166) 1.166 2.154 ( -0.000 -0.000 -2.755) 2.755 2.191 ( 0.000 0.000 2.836) 2.836 2.451 ( 0.000 -0.000 4.444) 4.444 2.601 ( 0.000 -0.000 -4.350) 4.350 2.669 ( -0.000 -0.000 0.302) 0.302 2.916 ( -0.000 0.000 4.653) 4.653 3.142 ( -0.000 0.000 -1.769) 1.769 3.149 ( 0.000 -0.000 -6.358) 6.358 3.201 ( 0.000 -0.000 -0.092) 0.092 3.429 ( 0.000 -0.000 -8.939) 8.939 3.728 ( -0.000 0.000 -3.553) 3.553 3.744 ( 0.000 -0.000 6.274) 6.274 3.984 ( 0.000 -0.000 -2.008) 2.008 4.005 ( -0.000 0.000 5.256) 5.256 5.090 ( 0.000 0.000 -1.876) 1.876 5.391 ( 0.000 -0.000 -2.238) 2.238 6.941 ( 0.000 0.000 6.812) 6.812 7.786 ( 0.000 -0.000 1.049) 1.049 8.788 ( 0.000 0.000 -3.197) 3.197 9.414 ( 0.000 -0.000 -6.044) 6.044 ======================= Grid point 77 (27/105) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 9.005 -0.000 21.068) 22.911 0.755 ( 10.103 -0.000 22.887) 25.018 1.070 ( 28.980 -0.000 10.244) 30.737 2.087 ( 1.581 -0.000 -5.450) 5.675 2.399 ( -13.544 0.000 8.188) 15.827 2.487 ( 7.025 -0.000 3.498) 7.848 2.507 ( 3.260 -0.000 -8.672) 9.264 2.607 ( 1.589 -0.000 -5.216) 5.453 2.704 ( 2.018 -0.000 -13.646) 13.795 2.924 ( -4.870 0.000 -0.337) 4.882 3.007 ( 2.456 -0.000 2.117) 3.242 3.051 ( 1.296 -0.000 2.659) 2.959 3.201 ( -3.745 0.000 -3.683) 5.252 3.474 ( 1.137 -0.000 7.059) 7.150 3.677 ( -14.089 0.000 0.832) 14.113 3.761 ( 4.425 -0.000 -0.759) 4.490 4.054 ( -2.802 0.000 -0.772) 2.907 4.271 ( -11.348 0.000 -2.963) 11.728 4.818 ( 9.163 -0.000 1.972) 9.373 5.549 ( 15.961 -0.000 -19.370) 25.099 6.951 ( -0.765 0.000 5.577) 5.629 8.049 ( -11.410 0.000 8.464) 14.206 8.821 ( 0.394 -0.000 2.098) 2.135 9.056 ( -0.310 0.000 -0.260) 0.405 ======================= Grid point 78 (28/105) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 11.189 -2.975 11.846) 16.564 1.103 ( 10.146 -15.311 16.588) 24.750 1.481 ( 21.813 -7.132 6.574) 23.873 2.097 ( -0.005 0.473 -2.871) 2.910 2.216 ( -9.977 1.731 7.230) 12.442 2.461 ( 3.893 9.105 -10.626) 14.525 2.562 ( 1.177 -1.257 0.598) 1.823 2.594 ( 1.109 1.466 -3.809) 4.229 2.789 ( -1.046 1.595 -1.761) 2.596 2.923 ( 3.131 -5.328 -8.365) 10.400 3.001 ( -4.267 -3.322 -1.701) 5.669 3.035 ( 5.636 7.252 2.765) 9.592 3.189 ( -5.819 -5.633 -1.255) 8.195 3.434 ( -8.134 -1.073 1.204) 8.293 3.621 ( 4.026 -0.679 6.232) 7.450 3.803 ( 4.044 1.168 -1.296) 4.404 3.993 ( -3.132 2.493 -1.450) 4.258 4.153 ( -11.111 -2.818 -2.432) 11.718 4.925 ( 4.350 -2.136 1.378) 5.038 5.635 ( 8.161 7.190 -15.158) 18.656 6.952 ( -1.256 -1.036 5.673) 5.902 7.876 ( -5.335 4.278 9.378) 11.607 8.792 ( 0.657 2.009 0.184) 2.122 9.177 ( -3.049 -11.046 -3.009) 11.848 ======================= Grid point 79 (29/105) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 9.245 -12.253 1.517) 15.424 1.443 ( 9.263 -9.495 9.020) 16.041 1.801 ( 8.394 -6.720 4.047) 11.489 2.045 ( -5.423 1.020 3.261) 6.409 2.127 ( -3.429 -0.726 0.015) 3.505 2.346 ( 4.015 10.491 -8.748) 14.238 2.548 ( -5.819 -0.311 0.591) 5.857 2.589 ( -0.608 -0.178 -3.177) 3.239 2.620 ( -11.985 2.967 2.756) 12.651 3.001 ( 9.201 4.338 2.190) 10.406 3.028 ( 1.306 -3.255 -2.218) 4.149 3.106 ( 0.493 -4.127 -10.087) 10.910 3.250 ( 2.806 -6.071 -2.116) 7.015 3.355 ( -1.533 3.239 0.146) 3.586 3.717 ( 5.407 -1.549 7.611) 9.464 3.809 ( -1.585 2.151 -5.126) 5.781 3.955 ( 6.972 1.059 0.605) 7.078 4.052 ( -9.434 -0.236 -0.236) 9.439 4.990 ( -1.653 -3.496 0.498) 3.899 5.566 ( 1.891 8.018 -8.287) 11.685 6.945 ( -1.271 -0.203 6.252) 6.383 7.794 ( -1.671 0.946 4.487) 4.880 8.777 ( -0.327 0.239 -1.436) 1.492 9.293 ( -2.381 -7.491 -4.247) 8.934 ======================= Grid point 80 (30/105) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 5.887 -10.190 -0.382) 11.774 1.579 ( 1.398 3.815 1.887) 4.480 1.881 ( -4.353 0.101 -1.340) 4.556 1.984 ( -4.652 -2.068 3.024) 5.921 2.110 ( -1.848 -1.421 -1.510) 2.778 2.251 ( 3.207 4.905 -2.594) 6.409 2.376 ( -9.448 0.836 4.115) 10.339 2.567 ( -6.129 -5.129 0.575) 8.012 2.597 ( -0.129 -0.294 -4.155) 4.167 3.015 ( 3.072 4.401 -1.727) 5.638 3.087 ( -1.781 -3.000 1.116) 3.662 3.200 ( 6.711 -1.945 -5.998) 9.208 3.292 ( 6.545 4.582 1.354) 8.103 3.415 ( 4.358 -4.449 -7.497) 9.746 3.711 ( -3.592 2.847 -3.412) 5.714 3.783 ( 3.846 0.236 6.316) 7.398 3.916 ( -7.669 2.804 2.633) 8.580 4.136 ( 16.270 -1.671 -0.248) 16.357 4.994 ( -7.405 -3.915 -0.458) 8.389 5.439 ( -3.144 6.095 -4.100) 7.990 6.935 ( -0.599 -0.296 6.345) 6.380 7.780 ( -0.450 -0.402 1.381) 1.507 8.773 ( -0.831 -0.691 -2.385) 2.618 9.375 ( 0.018 -4.614 -5.282) 7.014 ======================= Grid point 81 (31/105) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -13.064 10.858 2.951) 17.241 1.405 ( 0.294 8.793 0.825) 8.837 1.821 ( -1.055 -1.443 -7.474) 7.685 1.972 ( -3.473 -2.443 -0.168) 4.250 2.111 ( -1.032 -0.895 -2.954) 3.255 2.263 ( 2.796 0.437 3.445) 4.458 2.365 ( -3.690 -8.382 6.045) 10.974 2.550 ( -5.694 -1.680 0.093) 5.938 2.599 ( -0.110 -0.254 -4.458) 4.467 2.933 ( 2.764 8.287 1.875) 8.935 3.128 ( -1.063 -2.394 -7.199) 7.661 3.211 ( 2.080 2.246 -5.687) 6.459 3.398 ( 1.296 -3.593 1.191) 4.001 3.489 ( 4.224 -0.134 -5.938) 7.289 3.666 ( 0.517 2.307 2.155) 3.199 3.799 ( 2.504 4.123 1.761) 5.135 3.855 ( 4.850 -2.626 3.950) 6.784 4.362 ( 15.181 -0.292 -0.813) 15.206 4.926 ( -11.646 -2.435 -1.035) 11.942 5.298 ( -6.937 2.849 -2.259) 7.832 6.943 ( 0.117 -1.096 6.931) 7.018 7.786 ( -0.019 -0.571 1.081) 1.222 8.779 ( -0.487 -1.017 -3.038) 3.241 9.447 ( 1.999 -2.458 -6.780) 7.484 ======================= Grid point 82 (32/105) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -15.018 13.558 6.507) 21.254 1.134 ( -1.636 20.132 -2.378) 20.338 1.773 ( -0.555 10.743 3.776) 11.401 2.014 ( -1.347 -6.792 -4.993) 8.537 2.115 ( -1.006 -1.331 -5.751) 5.988 2.304 ( 3.049 -1.353 7.349) 8.071 2.460 ( -4.971 -5.054 4.065) 8.172 2.503 ( -2.120 -3.306 3.574) 5.310 2.600 ( -0.025 0.244 -4.185) 4.192 2.874 ( 2.316 1.796 -0.152) 2.935 3.088 ( -1.994 4.113 -13.200) 13.969 3.248 ( 5.057 -0.953 -8.689) 10.098 3.449 ( 2.176 -0.709 1.262) 2.614 3.513 ( -3.264 -1.929 -0.454) 3.818 3.584 ( -3.521 3.294 6.317) 7.947 3.858 ( 6.356 -1.109 -3.532) 7.355 4.003 ( 10.680 -1.878 3.270) 11.326 4.514 ( 10.098 1.908 -1.476) 10.383 4.783 ( -11.981 0.651 -0.407) 12.006 5.181 ( -7.819 -0.489 -2.045) 8.097 6.970 ( 0.389 -1.560 7.919) 8.081 7.802 ( 0.202 -1.611 3.645) 3.990 8.789 ( -0.007 -0.288 -3.348) 3.360 9.500 ( 2.496 -0.171 -9.338) 9.668 ======================= Grid point 83 (33/105) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.000 13.939 9.715) 16.990 0.764 ( -0.000 21.689 0.720) 21.701 1.473 ( -0.000 23.012 16.342) 28.224 2.073 ( 0.000 -0.145 -4.497) 4.499 2.183 ( 0.000 -8.595 -11.815) 14.611 2.387 ( 0.000 -5.952 10.651) 12.202 2.424 ( -0.000 1.250 3.209) 3.444 2.591 ( -0.000 0.686 -3.949) 4.008 2.610 ( 0.000 -7.850 4.567) 9.082 2.914 ( 0.000 -3.613 -1.567) 3.938 2.976 ( -0.000 7.263 -13.821) 15.613 3.315 ( -0.000 0.880 -10.756) 10.792 3.412 ( -0.000 4.716 -5.668) 7.374 3.489 ( -0.000 2.727 7.981) 8.434 3.572 ( 0.000 -5.132 4.282) 6.684 3.933 ( 0.000 -2.080 -5.277) 5.672 4.116 ( 0.000 -1.224 2.076) 2.409 4.539 ( -0.000 3.511 -2.043) 4.062 4.659 ( -0.000 2.284 1.544) 2.757 5.138 ( 0.000 -1.610 -1.850) 2.452 6.993 ( 0.000 -0.458 7.491) 7.505 7.864 ( 0.000 -6.544 9.025) 11.148 8.785 ( -0.000 0.680 -2.808) 2.889 9.489 ( -0.000 4.958 -13.481) 14.364 ======================= Grid point 86 (34/105) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 12.575 -0.000 14.276) 19.025 1.002 ( 10.084 -0.000 21.170) 23.449 1.706 ( 17.903 -0.000 1.586) 17.973 2.085 ( -11.211 0.000 6.718) 13.070 2.102 ( -0.308 0.000 -2.539) 2.557 2.480 ( -9.050 0.000 -0.082) 9.050 2.556 ( 0.705 -0.000 -3.115) 3.194 2.712 ( 4.881 -0.000 -11.630) 12.613 2.744 ( -12.405 0.000 1.137) 12.457 2.855 ( 1.317 -0.000 -9.614) 9.704 2.922 ( -4.535 0.000 0.778) 4.601 3.083 ( 7.106 -0.000 -1.234) 7.212 3.279 ( 10.683 -0.000 3.284) 11.177 3.377 ( 0.933 -0.000 -0.603) 1.111 3.673 ( 5.067 -0.000 5.460) 7.449 3.820 ( -1.879 0.000 0.149) 1.885 3.974 ( -3.353 0.000 -1.001) 3.499 4.039 ( -0.489 0.000 -2.097) 2.153 4.930 ( -1.080 0.000 1.869) 2.159 5.747 ( -0.400 0.000 -16.189) 16.194 6.928 ( -0.958 0.000 5.026) 5.117 7.833 ( -5.469 0.000 8.030) 9.716 8.841 ( 1.062 -0.000 1.013) 1.468 9.047 ( -0.334 0.000 -0.276) 0.433 ======================= Grid point 87 (35/105) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 11.982 -0.853 9.245) 15.158 1.342 ( 9.127 -14.411 15.211) 22.855 1.871 ( 6.837 1.776 0.627) 7.091 1.949 ( -9.108 -0.363 5.057) 10.424 2.095 ( -1.292 -0.166 -1.972) 2.363 2.368 ( -12.599 -4.446 2.260) 13.550 2.507 ( -13.183 4.332 3.277) 14.258 2.548 ( 0.984 3.568 -4.441) 5.781 2.633 ( 2.035 8.091 -7.860) 11.462 2.896 ( -4.851 -4.122 0.222) 6.370 3.011 ( 2.780 -8.699 -12.825) 15.745 3.226 ( 5.404 -3.685 -2.971) 7.184 3.279 ( 5.710 7.286 1.967) 9.463 3.447 ( 8.395 1.796 1.686) 8.749 3.756 ( 3.258 -1.070 2.365) 4.165 3.802 ( 0.810 0.359 2.536) 2.687 3.940 ( -3.580 -0.689 1.495) 3.941 4.119 ( 14.147 0.339 -3.051) 14.476 4.893 ( -6.861 -1.621 1.716) 7.255 5.652 ( -6.442 4.968 -10.913) 13.612 6.922 ( -0.993 -0.544 5.129) 5.253 7.776 ( -2.580 0.202 4.747) 5.407 8.807 ( 0.468 3.465 0.260) 3.506 9.135 ( -0.551 -8.515 -1.490) 8.662 ======================= Grid point 88 (36/105) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 9.329 -7.247 2.861) 12.155 1.632 ( 5.027 -4.265 7.296) 9.834 1.787 ( -7.797 0.739 2.762) 8.305 1.867 ( -7.643 -0.951 4.474) 8.907 2.083 ( -0.868 -0.434 -1.994) 2.218 2.262 ( -8.763 -0.082 4.930) 10.055 2.411 ( -3.906 -4.920 0.499) 6.302 2.428 ( 2.032 10.595 -7.127) 12.930 2.594 ( 0.109 0.209 -3.441) 3.449 2.932 ( -3.236 -6.673 -0.001) 7.417 3.119 ( 0.845 -0.450 -9.629) 9.677 3.246 ( 1.012 0.375 -0.407) 1.153 3.331 ( 1.270 -3.982 -6.180) 7.461 3.514 ( 7.788 4.861 3.573) 9.852 3.760 ( 3.088 2.849 -2.903) 5.106 3.835 ( 2.699 0.595 6.691) 7.240 3.903 ( 1.961 1.619 3.242) 4.120 4.357 ( 20.150 -0.042 -2.628) 20.321 4.812 ( -11.584 -3.061 1.070) 12.029 5.456 ( -9.887 5.245 -6.107) 12.750 6.919 ( -0.689 -0.527 5.394) 5.464 7.761 ( -0.833 -0.832 1.834) 2.179 8.765 ( -0.533 1.384 -0.693) 1.638 9.271 ( 0.196 -7.904 -3.435) 8.621 ======================= Grid point 89 (37/105) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -5.861 11.044 3.839) 13.079 1.481 ( 1.408 -0.555 3.759) 4.052 1.802 ( -0.938 -1.616 -1.344) 2.301 1.870 ( -2.347 -4.685 -1.120) 5.358 2.086 ( -0.528 -0.998 -1.662) 2.009 2.222 ( -2.580 -4.091 4.631) 6.696 2.312 ( 1.224 4.227 -1.191) 4.559 2.454 ( -2.338 -3.531 -0.028) 4.235 2.596 ( -0.007 -0.199 -4.127) 4.132 3.026 ( -0.672 -6.781 -2.725) 7.339 3.097 ( 1.649 4.673 -5.496) 7.400 3.248 ( -0.346 -0.984 -1.408) 1.752 3.350 ( -2.206 2.718 -1.247) 3.716 3.529 ( 3.557 -0.864 -2.680) 4.537 3.707 ( -2.439 3.811 -0.031) 4.525 3.834 ( 0.989 1.046 5.289) 5.481 4.007 ( 13.714 1.337 2.453) 13.995 4.569 ( 13.607 1.754 -1.421) 13.793 4.713 ( -11.223 -3.508 0.009) 11.759 5.255 ( -9.083 3.543 -3.397) 10.324 6.925 ( -0.180 -0.959 5.910) 5.990 7.772 ( -0.166 -0.990 0.606) 1.173 8.753 ( -0.512 -0.793 -1.806) 2.038 9.393 ( 0.726 -5.986 -5.468) 8.140 ======================= Grid point 90 (38/105) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.000 15.746 6.788) 17.147 1.410 ( -0.000 12.617 0.618) 12.632 1.863 ( -0.000 1.180 -5.669) 5.790 1.886 ( 0.000 -6.551 -3.826) 7.587 2.098 ( 0.000 -0.701 -2.617) 2.709 2.308 ( 0.000 -7.527 5.213) 9.156 2.310 ( 0.000 -1.044 5.161) 5.266 2.470 ( 0.000 -0.823 0.698) 1.079 2.599 ( 0.000 -0.183 -4.550) 4.554 2.982 ( -0.000 8.686 -1.405) 8.799 3.100 ( 0.000 -1.470 -9.199) 9.316 3.276 ( -0.000 1.212 -4.843) 4.993 3.327 ( 0.000 -7.015 3.525) 7.851 3.567 ( -0.000 1.536 -4.117) 4.394 3.613 ( -0.000 4.152 3.390) 5.360 3.845 ( 0.000 -1.842 1.269) 2.236 4.098 ( -0.000 0.646 2.226) 2.317 4.640 ( -0.000 2.983 -1.601) 3.386 4.661 ( 0.000 -2.839 0.677) 2.918 5.144 ( -0.000 2.145 -2.428) 3.240 6.945 ( 0.000 -1.543 7.056) 7.222 7.785 ( 0.000 -0.792 1.112) 1.366 8.772 ( 0.000 -1.476 -2.912) 3.265 9.479 ( 0.000 -3.710 -7.513) 8.379 ======================= Grid point 95 (39/105) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 9.589 -0.000 16.756) 19.306 1.281 ( 10.802 -0.000 9.927) 14.671 1.816 ( -9.707 0.000 5.153) 10.990 1.997 ( 6.164 -0.000 -0.683) 6.202 2.058 ( -6.503 0.000 -0.512) 6.523 2.152 ( -9.472 0.000 4.325) 10.413 2.389 ( -10.508 0.000 3.727) 11.150 2.566 ( 0.197 -0.000 -1.847) 1.857 2.776 ( -1.594 0.000 -3.400) 3.755 2.835 ( -0.179 0.000 -6.218) 6.221 2.908 ( 1.922 -0.000 -13.114) 13.254 3.245 ( 1.983 -0.000 -2.725) 3.370 3.311 ( -6.129 0.000 -0.606) 6.159 3.615 ( 12.035 -0.000 2.898) 12.379 3.812 ( 4.457 -0.000 -2.242) 4.989 3.839 ( 3.129 -0.000 6.312) 7.045 3.924 ( 3.562 -0.000 4.246) 5.542 4.353 ( 21.827 -0.000 -4.645) 22.316 4.761 ( -11.647 0.000 2.227) 11.858 5.561 ( -13.320 0.000 -9.373) 16.287 6.907 ( -0.580 0.000 4.718) 4.753 7.746 ( -1.854 0.000 3.373) 3.848 8.867 ( 0.868 -0.000 0.367) 0.942 9.040 ( -0.163 0.000 -0.190) 0.250 ======================= Grid point 96 (40/105) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 7.992 -0.251 8.237) 11.480 1.546 ( 5.738 -11.446 11.463) 17.186 1.713 ( -7.314 -0.851 4.410) 8.583 1.833 ( -6.671 8.692 4.614) 11.888 2.066 ( -0.559 -0.351 -1.404) 1.551 2.158 ( -2.333 -3.476 3.734) 5.610 2.295 ( -3.912 -2.880 1.897) 5.215 2.562 ( 0.182 1.277 -2.716) 3.006 2.679 ( 1.209 10.952 -9.048) 14.257 2.792 ( -2.726 -4.636 1.504) 5.584 3.057 ( 0.870 -7.779 -13.519) 15.622 3.231 ( -3.025 0.607 -0.768) 3.179 3.283 ( 0.407 -2.699 -3.543) 4.473 3.678 ( 4.110 4.857 6.011) 8.753 3.807 ( -1.324 1.770 -4.083) 4.644 3.870 ( 1.497 0.190 6.800) 6.966 4.054 ( 15.114 1.173 3.284) 15.511 4.598 ( -8.952 -0.598 1.673) 9.127 4.642 ( 15.607 -0.155 -4.638) 16.282 5.352 ( -14.798 1.857 -6.128) 16.124 6.904 ( -0.335 -0.340 4.789) 4.813 7.736 ( -0.682 -0.832 1.797) 2.094 8.814 ( 0.091 4.703 0.328) 4.716 9.133 ( 0.138 -8.533 -1.401) 8.649 ======================= Grid point 97 (41/105) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 0.000 -4.942 4.278) 6.537 1.580 ( -0.000 11.686 4.285) 12.447 1.727 ( 0.000 -2.865 3.971) 4.897 1.760 ( 0.000 -9.227 6.044) 11.031 2.065 ( 0.000 -0.741 -0.938) 1.196 2.161 ( 0.000 -1.205 4.216) 4.385 2.365 ( 0.000 -5.629 -0.079) 5.630 2.454 ( -0.000 10.714 -6.757) 12.666 2.596 ( -0.000 0.563 -3.459) 3.505 2.885 ( 0.000 -8.145 1.387) 8.263 3.137 ( 0.000 -1.346 -11.802) 11.878 3.214 ( 0.000 -0.771 -0.792) 1.105 3.351 ( 0.000 -3.605 -6.698) 7.607 3.597 ( -0.000 6.535 7.736) 10.127 3.751 ( -0.000 3.451 -3.180) 4.693 3.865 ( -0.000 1.424 6.723) 6.873 4.153 ( -0.000 2.403 1.933) 3.083 4.531 ( 0.000 -3.930 1.950) 4.387 4.754 ( -0.000 3.550 -4.582) 5.797 5.210 ( -0.000 1.216 -3.929) 4.113 6.910 ( 0.000 -0.642 5.091) 5.131 7.751 ( 0.000 -1.289 0.891) 1.566 8.757 ( -0.000 1.902 -0.389) 1.942 9.277 ( 0.000 -8.278 -3.472) 8.977 ======================= Grid point 105 (42/105) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 0.000 -0.000 15.094) 15.094 1.443 ( 0.000 -0.000 8.261) 8.261 1.641 ( 0.000 -0.000 4.804) 4.804 1.879 ( 0.000 -0.000 6.501) 6.501 2.070 ( 0.000 -0.000 -1.087) 1.087 2.096 ( 0.000 -0.000 0.414) 0.414 2.240 ( 0.000 -0.000 4.088) 4.088 2.568 ( 0.000 -0.000 -1.588) 1.588 2.731 ( 0.000 -0.000 1.722) 1.722 2.850 ( 0.000 -0.000 -10.260) 10.260 2.934 ( 0.000 -0.000 -13.893) 13.893 3.212 ( 0.000 -0.000 -1.107) 1.107 3.265 ( 0.000 -0.000 -2.518) 2.518 3.751 ( 0.000 -0.000 6.814) 6.814 3.811 ( -0.000 0.000 -4.944) 4.944 3.879 ( -0.000 0.000 6.742) 6.742 4.210 ( 0.000 -0.000 2.567) 2.567 4.457 ( 0.000 -0.000 2.993) 2.993 4.821 ( 0.000 -0.000 -7.323) 7.323 5.226 ( 0.000 -0.000 -4.704) 4.704 6.900 ( 0.000 -0.000 4.668) 4.668 7.724 ( 0.000 -0.000 1.646) 1.646 8.879 ( 0.000 -0.000 0.156) 0.156 9.038 ( 0.000 -0.000 -0.128) 0.128 ======================= Grid point 134 (43/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 0.000 15.704) 15.704 1.085 ( 0.000 0.000 23.803) 23.803 1.425 ( 0.000 0.000 31.548) 31.548 1.856 ( 0.000 0.000 -10.569) 10.569 2.178 ( 0.000 0.000 -11.706) 11.706 2.341 ( 0.000 0.000 -13.893) 13.893 2.449 ( 0.000 0.000 -7.810) 7.810 2.519 ( 0.000 0.000 4.583) 4.583 2.841 ( 0.000 0.000 3.440) 3.440 2.882 ( 0.000 0.000 -0.632) 0.632 2.989 ( 0.000 0.000 -1.551) 1.551 3.101 ( 0.000 0.000 -7.855) 7.855 3.133 ( 0.000 0.000 3.420) 3.420 3.596 ( 0.000 0.000 7.379) 7.379 3.737 ( 0.000 0.000 3.290) 3.290 3.846 ( 0.000 0.000 -7.318) 7.318 4.171 ( 0.000 0.000 1.792) 1.792 4.415 ( 0.000 0.000 -2.801) 2.801 4.688 ( 0.000 0.000 4.724) 4.724 5.115 ( 0.000 0.000 -3.704) 3.704 7.137 ( 0.000 0.000 10.396) 10.396 8.111 ( 0.000 0.000 -9.065) 9.065 8.885 ( 0.000 0.000 3.192) 3.192 9.052 ( 0.000 0.000 -0.591) 0.591 ======================= Grid point 135 (44/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 18.128 -5.728 12.101) 22.536 0.996 ( 2.925 6.718 24.345) 25.424 1.618 ( 2.614 -14.706 24.546) 28.733 1.902 ( 3.368 -2.357 -9.607) 10.450 2.102 ( 1.975 7.417 -10.209) 12.772 2.441 ( 0.215 -4.325 -11.429) 12.222 2.464 ( 2.242 -4.240 -10.546) 11.586 2.529 ( 1.861 0.311 4.238) 4.639 2.685 ( -6.988 7.111 6.381) 11.837 2.889 ( 4.889 5.167 -0.484) 7.130 2.948 ( -1.967 4.644 -0.839) 5.113 3.045 ( -2.504 0.009 -6.858) 7.301 3.234 ( -2.090 -7.681 -0.487) 7.975 3.625 ( 2.306 -1.501 6.193) 6.777 3.731 ( 1.271 2.369 2.738) 3.837 3.791 ( -6.855 0.567 -5.064) 8.541 4.105 ( -7.788 0.649 1.575) 7.972 4.371 ( -9.217 -2.497 -3.100) 10.040 4.766 ( 9.237 -0.904 3.807) 10.032 5.168 ( 8.680 1.342 -4.471) 9.856 7.142 ( -0.806 -0.985 9.548) 9.633 8.041 ( -2.577 5.584 -5.600) 8.317 8.817 ( 0.112 4.754 3.370) 5.829 9.142 ( -0.907 -7.489 -4.571) 8.820 ======================= Grid point 136 (45/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 4.570 -4.842 16.358) 17.661 1.195 ( 19.470 -6.903 7.957) 22.137 1.848 ( 2.827 -6.303 13.130) 14.836 1.990 ( 2.964 -2.460 -6.620) 7.660 2.031 ( 4.276 5.039 -5.985) 8.916 2.446 ( -4.220 0.238 -0.699) 4.284 2.474 ( -2.715 4.706 -0.900) 5.508 2.571 ( 1.305 -0.717 -1.140) 1.875 2.637 ( 6.740 -4.365 -7.139) 10.745 2.844 ( 2.239 5.638 -2.077) 6.412 2.859 ( 0.930 3.591 -2.375) 4.404 3.010 ( -3.509 -1.716 -4.394) 5.879 3.301 ( -4.719 -5.418 -1.236) 7.291 3.608 ( -10.367 2.921 -2.114) 10.976 3.701 ( 1.138 -3.403 3.483) 5.000 3.748 ( 2.892 1.891 3.639) 5.018 3.986 ( -6.307 2.223 1.218) 6.797 4.283 ( -11.335 -3.094 -3.272) 12.197 4.910 ( 8.880 -1.499 2.188) 9.268 5.257 ( 9.065 2.252 -4.570) 10.399 7.140 ( -1.394 -0.296 8.392) 8.512 7.906 ( -2.636 5.630 -2.072) 6.553 8.762 ( 0.245 2.377 1.109) 2.634 9.223 ( -1.878 -4.339 -7.713) 9.047 ======================= Grid point 137 (46/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 4.434 -12.103 7.419) 14.872 1.493 ( 10.513 -3.408 4.991) 12.127 1.858 ( 2.704 6.240 1.010) 6.875 2.038 ( 0.597 -0.932 -2.076) 2.352 2.072 ( 5.601 -0.436 0.015) 5.618 2.311 ( -6.322 2.123 5.372) 8.563 2.455 ( -0.082 0.500 -8.500) 8.515 2.596 ( 0.526 0.465 -1.742) 1.878 2.675 ( 2.052 5.157 3.033) 6.324 2.805 ( 1.663 2.381 -10.328) 10.729 2.911 ( 4.487 -4.803 -7.870) 10.254 3.058 ( 1.766 -5.632 -0.291) 5.910 3.288 ( -6.226 -1.798 -3.101) 7.184 3.415 ( -10.852 3.212 1.739) 11.450 3.709 ( 0.223 2.287 0.137) 2.302 3.831 ( 4.963 -3.727 3.868) 7.313 3.895 ( -1.858 1.601 1.732) 3.002 4.182 ( -9.725 -1.006 -0.753) 9.806 5.023 ( 4.863 -1.216 0.721) 5.064 5.316 ( 5.244 1.780 -3.593) 6.601 7.118 ( -1.180 0.534 8.075) 8.178 7.809 ( -1.399 2.841 -2.142) 3.823 8.738 ( 0.110 1.044 -0.723) 1.274 9.247 ( -1.440 -1.605 -8.751) 9.012 ======================= Grid point 138 (47/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 0.000 -0.000 5.893) 5.893 1.496 ( -0.000 0.000 1.406) 1.406 1.827 ( 0.000 -0.000 -0.796) 0.796 2.041 ( 0.000 0.000 -1.292) 1.292 2.135 ( -0.000 0.000 2.958) 2.958 2.247 ( -0.000 0.000 3.172) 3.172 2.445 ( 0.000 -0.000 -8.018) 8.018 2.569 ( 0.000 -0.000 4.129) 4.129 2.651 ( 0.000 -0.000 -3.192) 3.192 2.798 ( 0.000 0.000 -11.651) 11.651 3.004 ( 0.000 -0.000 -9.010) 9.010 3.177 ( -0.000 0.000 -0.691) 0.691 3.243 ( -0.000 -0.000 -2.543) 2.543 3.266 ( 0.000 -0.000 4.083) 4.083 3.683 ( -0.000 0.000 -0.614) 0.614 3.868 ( 0.000 0.000 5.003) 5.003 3.931 ( 0.000 -0.000 -2.214) 2.214 4.101 ( -0.000 -0.000 3.508) 3.508 5.065 ( 0.000 0.000 0.057) 0.057 5.334 ( 0.000 -0.000 -3.000) 3.000 7.104 ( 0.000 0.000 8.069) 8.069 7.777 ( 0.000 -0.000 -2.708) 2.708 8.730 ( 0.000 0.000 -1.322) 1.322 9.250 ( 0.000 -0.000 -8.988) 8.988 ======================= Grid point 144 (48/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 21.627 -0.000 9.708) 23.706 1.151 ( 5.012 -0.000 22.179) 22.739 1.520 ( 8.041 -0.000 27.607) 28.754 1.938 ( 4.714 -0.000 -8.420) 9.650 2.224 ( 3.214 -0.000 -11.606) 12.043 2.394 ( 3.310 -0.000 -14.554) 14.926 2.451 ( -0.090 0.000 -6.677) 6.678 2.574 ( 4.842 -0.000 4.466) 6.587 2.634 ( -9.739 0.000 5.718) 11.293 2.909 ( -4.995 0.000 -1.259) 5.151 3.016 ( 4.264 -0.000 -1.136) 4.413 3.088 ( -1.520 0.000 -6.729) 6.899 3.091 ( -0.898 0.000 2.195) 2.371 3.604 ( -8.937 0.000 3.825) 9.722 3.680 ( -2.891 0.000 -0.341) 2.911 3.791 ( 3.440 -0.000 2.561) 4.289 4.034 ( -4.492 0.000 -0.734) 4.552 4.206 ( -12.034 0.000 -3.218) 12.457 4.879 ( 8.644 -0.000 3.689) 9.398 5.308 ( 10.110 -0.000 -7.114) 12.362 7.118 ( -1.359 0.000 9.919) 10.012 8.036 ( -5.297 0.000 -6.257) 8.198 8.879 ( -0.295 0.000 3.054) 3.068 9.046 ( -0.374 0.000 -0.654) 0.754 ======================= Grid point 145 (49/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 7.544 6.140 21.163) 23.291 1.361 ( 16.878 -3.919 8.207) 19.172 1.758 ( 7.950 -10.001 18.321) 22.335 2.000 ( 2.955 -0.996 -5.975) 6.740 2.196 ( 4.292 6.212 -8.949) 11.708 2.381 ( -6.720 1.770 0.430) 6.962 2.505 ( -1.713 2.377 -3.360) 4.458 2.529 ( -0.348 -4.587 -6.667) 8.100 2.663 ( 5.180 -3.071 -2.772) 6.629 2.856 ( -2.425 1.223 0.517) 2.765 2.948 ( -2.342 2.573 -3.883) 5.214 3.067 ( 4.250 5.169 -0.443) 6.707 3.155 ( -1.866 -4.375 -1.220) 4.911 3.455 ( -10.194 -0.877 0.472) 10.242 3.708 ( 2.584 -0.958 1.276) 3.037 3.818 ( 2.592 1.569 2.463) 3.905 3.972 ( -2.176 2.046 -0.142) 2.990 4.094 ( -9.318 -3.257 -3.081) 10.340 4.973 ( 4.430 -1.038 3.141) 5.529 5.400 ( 6.576 2.111 -7.891) 10.487 7.107 ( -1.695 -0.873 8.953) 9.154 7.933 ( -5.176 3.250 -3.329) 6.959 8.823 ( 0.316 4.320 2.708) 5.108 9.111 ( -1.184 -6.041 -3.179) 6.929 ======================= Grid point 146 (50/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 8.364 -2.332 14.045) 16.512 1.593 ( 10.496 -1.687 5.365) 11.908 1.937 ( 2.289 -1.667 7.718) 8.221 2.035 ( 0.796 -0.540 -2.573) 2.747 2.160 ( 2.225 3.347 -2.758) 4.874 2.242 ( -6.156 2.148 4.162) 7.735 2.473 ( 0.435 1.241 -7.398) 7.514 2.552 ( -3.826 -2.442 -1.359) 4.738 2.689 ( -9.412 2.778 2.324) 10.085 2.805 ( -0.546 -2.428 -10.735) 11.019 2.950 ( 1.854 -0.300 -5.737) 6.036 3.085 ( 9.809 -0.051 -0.096) 9.809 3.190 ( -0.854 -2.478 -1.486) 3.013 3.392 ( 0.893 2.638 2.069) 3.469 3.708 ( -3.502 1.079 -3.385) 4.988 3.860 ( 5.736 -1.376 4.711) 7.549 3.939 ( 2.200 2.063 -1.515) 3.375 4.060 ( -3.641 -2.736 1.044) 4.673 5.018 ( -1.083 -1.704 2.308) 3.067 5.408 ( 1.563 3.133 -6.399) 7.294 7.098 ( -1.657 -0.614 8.110) 8.300 7.827 ( -3.150 2.572 -2.242) 4.644 8.768 ( 0.113 2.709 1.094) 2.924 9.182 ( -0.986 -4.239 -5.901) 7.333 ======================= Grid point 147 (51/105) ======================= q-point: ( 0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 6.827 -7.206 7.047) 12.173 1.633 ( 1.869 7.345 3.513) 8.353 1.857 ( -4.777 6.920 -0.318) 8.415 2.048 ( 0.690 0.042 -0.201) 0.720 2.095 ( -6.914 0.391 3.503) 7.761 2.249 ( 3.892 -2.370 2.380) 5.141 2.451 ( -1.728 1.414 -4.842) 5.332 2.491 ( -6.363 -0.643 1.800) 6.644 2.575 ( -6.332 -3.693 -0.313) 7.337 2.808 ( 0.068 1.194 -13.684) 13.736 2.989 ( -1.269 -1.495 -8.202) 8.433 3.186 ( 0.124 -0.530 -8.637) 8.654 3.273 ( 8.438 -2.985 5.157) 10.330 3.383 ( 8.474 4.795 3.365) 10.302 3.657 ( -0.731 0.004 -1.029) 1.262 3.902 ( -0.332 1.826 0.989) 2.102 3.935 ( 0.923 1.318 2.907) 3.323 4.149 ( 10.910 -2.495 1.282) 11.265 5.000 ( -6.504 -2.019 1.356) 6.944 5.345 ( -3.343 2.898 -4.524) 6.328 7.091 ( -0.849 -0.811 7.997) 8.083 7.774 ( -1.139 0.492 -2.711) 2.981 8.735 ( -0.288 1.107 -0.388) 1.208 9.230 ( 0.181 -2.453 -7.965) 8.336 ======================= Grid point 148 (52/105) ======================= q-point: (-0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -3.756 13.351 4.323) 14.527 1.467 ( -3.766 7.738 5.908) 10.438 1.735 ( -1.023 -4.161 -0.115) 4.286 1.995 ( -7.106 -0.195 1.741) 7.318 2.050 ( -0.090 0.862 -1.913) 2.100 2.333 ( 3.574 -2.480 2.938) 5.250 2.455 ( 0.804 -1.079 -5.871) 6.023 2.487 ( -3.979 -6.642 2.749) 8.216 2.557 ( -4.912 -2.520 0.074) 5.522 2.789 ( 0.458 1.272 -13.056) 13.126 2.933 ( -4.093 3.354 -11.139) 12.332 3.157 ( 1.497 4.420 -3.351) 5.745 3.404 ( 7.505 0.967 0.487) 7.583 3.454 ( 2.749 -4.380 3.252) 6.108 3.701 ( 4.439 -0.400 1.360) 4.660 3.823 ( -3.321 2.855 0.254) 4.387 3.960 ( 7.345 1.355 5.831) 9.476 4.339 ( 13.604 0.001 -1.434) 13.679 4.920 ( -10.380 -1.504 0.920) 10.528 5.236 ( -7.277 1.631 -3.441) 8.213 7.108 ( 0.257 -1.691 8.172) 8.349 7.779 ( 0.125 -1.789 -2.533) 3.103 8.725 ( -0.304 -0.240 -1.168) 1.231 9.268 ( 1.145 -1.029 -9.506) 9.630 ======================= Grid point 149 (53/105) ======================= q-point: (-0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -8.799 12.374 10.074) 18.222 1.180 ( -3.601 15.131 7.800) 17.400 1.846 ( 1.892 -4.168 1.061) 4.698 1.936 ( -4.728 -1.152 0.672) 4.912 2.010 ( -1.174 2.736 -4.500) 5.396 2.432 ( 2.040 -3.657 -1.565) 4.471 2.472 ( 1.498 -1.045 -1.399) 2.301 2.537 ( -2.532 -1.407 2.422) 3.776 2.566 ( -2.778 -5.829 0.929) 6.524 2.779 ( 0.100 1.579 -11.212) 11.323 2.829 ( -2.377 1.163 -8.650) 9.046 3.105 ( 2.529 4.285 -3.766) 6.240 3.441 ( 4.660 4.145 0.028) 6.237 3.557 ( -1.215 -6.185 3.501) 7.211 3.697 ( -3.359 0.495 3.832) 5.120 3.791 ( 3.506 1.442 -2.736) 4.675 4.081 ( 10.783 -0.250 4.228) 11.585 4.472 ( 10.179 2.746 -2.565) 10.850 4.796 ( -10.236 -0.098 1.730) 10.381 5.124 ( -7.681 -0.297 -3.317) 8.372 7.143 ( 0.593 -1.446 8.255) 8.401 7.837 ( 0.642 -4.671 -1.532) 4.957 8.733 ( -0.133 -1.103 -0.811) 1.375 9.286 ( 1.113 0.947 -10.218) 10.322 ======================= Grid point 150 (54/105) ======================= q-point: (-0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -0.000 11.495 13.450) 17.693 0.970 ( -0.000 6.402 17.275) 18.423 1.817 ( -0.000 9.468 15.635) 18.278 1.925 ( -0.000 1.660 -10.239) 10.373 1.981 ( 0.000 -4.259 -5.522) 6.974 2.459 ( -0.000 0.126 -8.712) 8.713 2.504 ( 0.000 -0.397 4.089) 4.109 2.559 ( -0.000 4.610 -11.346) 12.247 2.601 ( 0.000 -7.171 8.302) 10.970 2.771 ( 0.000 -3.722 -2.963) 4.758 2.867 ( 0.000 -4.977 -3.303) 5.973 3.082 ( -0.000 1.215 -7.814) 7.908 3.374 ( -0.000 7.107 -0.046) 7.107 3.617 ( 0.000 -1.489 4.818) 5.043 3.678 ( 0.000 -1.786 4.621) 4.954 3.817 ( 0.000 -0.990 -5.798) 5.882 4.168 ( 0.000 -0.174 2.822) 2.827 4.489 ( -0.000 3.597 -2.947) 4.650 4.710 ( -0.000 0.862 3.320) 3.430 5.082 ( 0.000 -1.432 -3.382) 3.673 7.159 ( -0.000 0.163 8.562) 8.563 7.943 ( 0.000 -7.149 -2.105) 7.452 8.759 ( 0.000 -2.288 1.140) 2.556 9.252 ( -0.000 4.417 -9.080) 10.097 ======================= Grid point 153 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 8.393 -0.000 18.326) 20.157 1.454 ( 10.140 -0.000 17.590) 20.303 1.806 ( 10.892 -0.000 10.287) 14.982 2.025 ( 1.780 -0.000 -4.660) 4.988 2.207 ( -8.326 0.000 2.852) 8.801 2.428 ( -2.361 0.000 -6.565) 6.977 2.441 ( 2.503 -0.000 -6.446) 6.914 2.515 ( 0.765 -0.000 -6.205) 6.252 2.631 ( -3.516 0.000 -4.979) 6.096 2.836 ( -7.569 0.000 3.187) 8.213 2.944 ( -4.986 0.000 1.195) 5.127 3.020 ( 3.599 -0.000 -5.160) 6.291 3.284 ( 9.193 -0.000 -1.808) 9.369 3.378 ( 1.751 -0.000 0.943) 1.989 3.723 ( 0.841 -0.000 -1.420) 1.650 3.850 ( 0.690 -0.000 1.482) 1.634 3.978 ( 0.019 -0.000 1.643) 1.643 3.989 ( -0.732 0.000 -1.954) 2.087 4.988 ( -0.862 0.000 3.558) 3.661 5.472 ( 1.380 -0.000 -9.837) 9.933 7.078 ( -1.531 0.000 8.983) 9.112 7.884 ( -5.769 0.000 -2.876) 6.446 8.878 ( 0.254 -0.000 2.343) 2.357 9.037 ( -0.294 0.000 -0.688) 0.749 ======================= Grid point 154 (56/105) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 9.413 5.716 17.227) 20.446 1.663 ( 8.468 -5.945 12.387) 16.139 1.928 ( 3.420 -0.995 6.671) 7.562 2.038 ( 0.181 -0.024 -2.442) 2.449 2.083 ( -9.687 -0.182 6.246) 11.527 2.357 ( 1.416 4.283 -6.081) 7.571 2.429 ( -5.808 -0.159 -1.534) 6.009 2.505 ( 0.463 1.423 -5.767) 5.958 2.598 ( -10.530 2.839 2.523) 11.194 2.737 ( -0.962 -4.894 -9.243) 10.503 2.906 ( -3.963 -2.410 -0.469) 4.662 3.110 ( 3.277 -2.379 -7.646) 8.652 3.296 ( 3.340 4.089 0.237) 5.285 3.489 ( 10.384 0.127 2.012) 10.578 3.704 ( -0.756 1.862 -4.256) 4.706 3.916 ( 6.794 -1.212 4.485) 8.231 3.976 ( 0.405 1.747 -0.018) 1.794 4.057 ( 9.808 -2.454 -0.640) 10.131 4.949 ( -6.401 -0.833 3.545) 7.364 5.435 ( -4.248 1.891 -8.859) 10.005 7.066 ( -1.333 -0.633 8.368) 8.497 7.809 ( -4.065 0.959 -2.257) 4.747 8.831 ( 0.295 4.397 2.108) 4.885 9.093 ( -0.239 -5.239 -2.463) 5.794 ======================= Grid point 155 (57/105) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 8.941 -0.461 11.598) 14.651 1.761 ( 1.502 5.970 4.661) 7.722 1.892 ( -3.023 1.455 6.116) 6.976 1.984 ( -7.861 -0.385 5.780) 9.765 2.052 ( 0.259 -0.706 0.093) 0.758 2.300 ( 2.863 4.017 -3.389) 5.985 2.386 ( -9.150 0.368 6.071) 10.987 2.425 ( -4.409 -3.082 0.858) 5.447 2.487 ( 0.263 1.427 -6.609) 6.766 2.815 ( 0.905 -1.952 -13.732) 13.900 2.920 ( -2.532 -3.646 -4.541) 6.350 3.167 ( 0.790 -2.005 -9.498) 9.740 3.279 ( -1.651 -1.568 2.717) 3.545 3.582 ( 8.028 4.922 1.564) 9.546 3.702 ( 4.975 0.521 -1.374) 5.188 3.934 ( 1.010 3.874 1.052) 4.140 4.001 ( 6.243 0.345 6.399) 8.947 4.294 ( 17.632 -2.420 -2.795) 18.015 4.855 ( -11.062 -1.609 3.146) 11.612 5.316 ( -8.480 2.284 -6.642) 11.011 7.063 ( -0.935 -0.913 7.990) 8.096 7.761 ( -1.816 0.160 -2.616) 3.188 8.767 ( -0.147 3.243 1.312) 3.502 9.175 ( 0.257 -4.536 -5.382) 7.044 ======================= Grid point 156 (58/105) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -0.275 7.024 6.827) 9.800 1.603 ( 0.544 2.423 7.697) 8.087 1.772 ( 0.604 9.615 -0.701) 9.659 1.896 ( -7.036 -0.008 3.594) 7.900 2.059 ( 0.037 -0.011 -0.706) 0.707 2.320 ( -0.878 -2.479 3.727) 4.562 2.340 ( 0.070 -4.420 4.231) 6.119 2.451 ( -2.733 -3.535 -0.497) 4.495 2.471 ( 0.136 0.460 -6.933) 6.949 2.830 ( 1.348 1.388 -14.587) 14.715 2.917 ( -2.870 0.312 -9.441) 9.872 3.202 ( 1.081 -0.690 -8.772) 8.865 3.326 ( -1.883 -6.503 4.341) 8.043 3.576 ( 6.210 5.275 3.533) 8.881 3.713 ( -3.025 1.023 1.060) 3.365 3.892 ( 2.707 4.235 0.471) 5.048 4.102 ( 11.050 1.092 6.261) 12.748 4.524 ( 13.865 0.328 -2.731) 14.135 4.737 ( -11.599 -2.617 2.450) 12.140 5.163 ( -8.887 1.830 -4.988) 10.354 7.077 ( -0.239 -1.791 8.055) 8.255 7.755 ( -0.382 -0.980 -2.905) 3.089 8.727 ( -0.239 1.212 0.045) 1.236 9.244 ( 0.508 -3.141 -8.134) 8.734 ======================= Grid point 157 (59/105) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -0.000 13.604 9.823) 16.779 1.448 ( -0.000 16.925 3.862) 17.360 1.808 ( 0.000 -6.326 1.112) 6.423 1.839 ( 0.000 -1.140 -0.090) 1.144 2.043 ( -0.000 1.834 -2.569) 3.156 2.403 ( 0.000 -2.976 0.165) 2.981 2.405 ( 0.000 -6.638 3.985) 7.742 2.479 ( 0.000 -1.639 -3.016) 3.433 2.484 ( 0.000 -2.848 0.361) 2.871 2.814 ( -0.000 1.465 -12.706) 12.790 2.856 ( -0.000 3.864 -12.944) 13.509 3.192 ( -0.000 3.402 -5.715) 6.651 3.431 ( 0.000 -7.496 5.570) 9.339 3.549 ( -0.000 4.594 3.477) 5.761 3.668 ( 0.000 -0.332 1.476) 1.513 3.847 ( -0.000 3.230 -0.990) 3.378 4.175 ( -0.000 0.900 5.023) 5.103 4.597 ( -0.000 2.526 -2.417) 3.496 4.691 ( 0.000 -2.407 2.262) 3.303 5.073 ( -0.000 1.032 -4.161) 4.287 7.113 ( 0.000 -2.385 8.274) 8.611 7.781 ( 0.000 -2.509 -2.359) 3.444 8.720 ( 0.000 -0.361 -1.031) 1.092 9.287 ( 0.000 -1.502 -10.015) 10.128 ======================= Grid point 162 (60/105) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 8.047 -0.000 14.445) 16.535 1.664 ( 6.675 -0.000 19.281) 20.404 1.963 ( -8.441 0.000 8.419) 11.921 1.992 ( 4.092 -0.000 1.205) 4.266 2.034 ( -1.168 0.000 -1.644) 2.017 2.244 ( -8.693 0.000 3.378) 9.326 2.495 ( -8.435 0.000 4.572) 9.594 2.497 ( 1.034 -0.000 -5.017) 5.123 2.574 ( 2.616 -0.000 -10.342) 10.668 2.640 ( -1.154 0.000 -9.735) 9.803 2.825 ( -3.921 0.000 0.750) 3.992 3.129 ( 2.030 -0.000 -7.982) 8.236 3.288 ( -5.912 0.000 -1.013) 5.999 3.662 ( 9.995 -0.000 -0.632) 10.015 3.716 ( 3.507 -0.000 -3.279) 4.801 3.979 ( 3.559 -0.000 6.064) 7.031 4.047 ( 6.264 -0.000 5.679) 8.456 4.225 ( 20.240 -0.000 -6.969) 21.406 4.829 ( -11.096 0.000 4.153) 11.848 5.358 ( -9.978 0.000 -8.987) 13.428 7.048 ( -0.782 0.000 8.361) 8.398 7.766 ( -3.211 0.000 -2.076) 3.824 8.888 ( 0.439 -0.000 1.647) 1.705 9.033 ( -0.060 0.000 -0.581) 0.584 ======================= Grid point 163 (61/105) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 6.601 4.441 13.989) 16.093 1.815 ( 0.198 -5.043 11.465) 12.527 1.865 ( -1.483 3.259 9.278) 9.945 1.929 ( -3.565 3.522 5.717) 7.602 2.039 ( -0.162 -0.523 -0.867) 1.026 2.241 ( -3.096 -6.490 3.113) 7.835 2.375 ( -4.760 2.506 5.823) 7.928 2.440 ( 0.881 8.152 -7.883) 11.375 2.519 ( 0.362 2.203 -5.765) 6.182 2.754 ( 0.860 -6.718 -13.552) 15.150 2.821 ( -2.207 -3.969 -0.270) 4.549 3.153 ( 0.748 -0.837 -8.459) 8.534 3.221 ( -3.608 -0.389 0.231) 3.637 3.671 ( -0.278 0.747 -6.569) 6.617 3.806 ( 5.708 2.911 4.000) 7.553 4.002 ( 1.284 1.141 4.732) 5.034 4.147 ( 12.724 1.972 5.131) 13.861 4.502 ( 18.215 -1.180 -6.612) 19.414 4.675 ( -13.231 -0.910 4.389) 13.970 5.204 ( -11.768 0.572 -7.247) 13.832 7.043 ( -0.432 -0.397 8.125) 8.146 7.738 ( -1.402 -0.251 -2.330) 2.731 8.836 ( 0.092 4.867 1.920) 5.233 9.093 ( 0.123 -5.391 -2.354) 5.884 ======================= Grid point 164 (62/105) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 0.000 -0.677 10.447) 10.469 1.691 ( -0.000 10.063 6.231) 11.836 1.847 ( -0.000 0.460 6.510) 6.527 1.911 ( -0.000 3.116 7.319) 7.955 2.047 ( 0.000 -0.990 -0.641) 1.179 2.273 ( 0.000 -0.547 6.018) 6.043 2.338 ( -0.000 3.255 -2.412) 4.051 2.364 ( 0.000 -4.291 0.004) 4.291 2.492 ( -0.000 1.572 -6.383) 6.574 2.838 ( 0.000 -2.324 -15.255) 15.431 2.872 ( 0.000 -3.284 -3.608) 4.879 3.181 ( 0.000 -1.982 -9.693) 9.893 3.227 ( 0.000 -3.321 2.709) 4.286 3.664 ( -0.000 0.205 -4.765) 4.769 3.754 ( -0.000 6.326 6.210) 8.865 3.974 ( -0.000 3.302 2.894) 4.391 4.226 ( -0.000 2.160 5.143) 5.578 4.593 ( 0.000 -2.691 3.978) 4.803 4.644 ( -0.000 0.352 -5.242) 5.254 5.104 ( -0.000 0.351 -5.857) 5.867 7.052 ( 0.000 -1.033 7.972) 8.039 7.738 ( 0.000 -0.687 -2.791) 2.875 8.764 ( -0.000 3.517 1.488) 3.819 9.181 ( 0.000 -4.798 -5.415) 7.235 ======================= Grid point 172 (63/105) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 0.000 -0.000 12.629) 12.629 1.790 ( -0.000 0.000 8.909) 8.909 1.815 ( 0.000 -0.000 19.756) 19.756 1.990 ( 0.000 -0.000 2.538) 2.538 2.041 ( 0.000 -0.000 -1.459) 1.459 2.135 ( 0.000 -0.000 3.476) 3.476 2.366 ( 0.000 -0.000 7.630) 7.630 2.508 ( 0.000 -0.000 -4.365) 4.365 2.612 ( 0.000 -0.000 -10.996) 10.996 2.640 ( 0.000 -0.000 -13.081) 13.081 2.767 ( 0.000 -0.000 1.200) 1.200 3.153 ( 0.000 -0.000 -7.904) 7.904 3.193 ( 0.000 -0.000 -0.222) 0.222 3.670 ( 0.000 -0.000 -7.969) 7.969 3.873 ( -0.000 0.000 4.485) 4.485 4.017 ( -0.000 0.000 5.416) 5.416 4.286 ( 0.000 -0.000 4.235) 4.235 4.546 ( 0.000 -0.000 5.265) 5.265 4.640 ( 0.000 -0.000 -8.827) 8.827 5.104 ( 0.000 -0.000 -6.437) 6.437 7.038 ( 0.000 -0.000 8.201) 8.201 7.725 ( 0.000 -0.000 -2.160) 2.160 8.895 ( 0.000 -0.000 1.394) 1.394 9.032 ( 0.000 -0.000 -0.502) 0.502 ======================= Grid point 201 (64/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.000 0.000 15.849) 15.849 1.554 ( 0.000 0.000 20.458) 20.458 1.605 ( 0.000 0.000 -13.203) 13.203 1.981 ( 0.000 0.000 -6.235) 6.235 2.044 ( 0.000 0.000 26.648) 26.648 2.072 ( 0.000 0.000 -10.282) 10.282 2.241 ( 0.000 0.000 -11.946) 11.946 2.633 ( 0.000 0.000 5.510) 5.510 2.835 ( 0.000 0.000 -3.492) 3.492 2.863 ( 0.000 0.000 -11.996) 11.996 2.908 ( 0.000 0.000 2.692) 2.692 2.985 ( 0.000 0.000 -1.870) 1.870 3.237 ( 0.000 0.000 6.718) 6.718 3.652 ( 0.000 0.000 -10.761) 10.761 3.721 ( 0.000 0.000 4.453) 4.453 3.788 ( 0.000 0.000 1.248) 1.248 4.214 ( 0.000 0.000 2.441) 2.441 4.348 ( 0.000 0.000 -3.447) 3.447 4.799 ( 0.000 0.000 5.545) 5.545 5.024 ( 0.000 0.000 -4.793) 4.793 7.383 ( 0.000 0.000 12.507) 12.507 7.898 ( 0.000 0.000 -11.074) 11.074 8.949 ( 0.000 0.000 2.769) 2.769 9.033 ( 0.000 0.000 -1.212) 1.212 ======================= Grid point 202 (65/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 12.248 -4.958 13.677) 19.017 1.494 ( 1.662 6.558 22.214) 23.221 1.670 ( 5.526 -2.945 -12.157) 13.675 1.953 ( 1.722 2.584 -3.253) 4.497 2.106 ( 1.338 -4.080 20.963) 21.398 2.159 ( 1.778 -6.665 -11.887) 13.744 2.240 ( 0.856 0.703 -12.659) 12.707 2.633 ( 1.425 1.134 4.831) 5.163 2.744 ( -3.508 6.867 -3.178) 8.340 2.813 ( 0.383 3.995 -6.108) 7.309 2.932 ( 0.989 3.645 -0.346) 3.793 2.950 ( -1.580 -1.133 -0.932) 2.156 3.277 ( -3.121 -6.060 4.692) 8.275 3.623 ( -5.211 -0.371 -8.710) 10.156 3.736 ( 1.757 -0.310 3.694) 4.102 3.791 ( 2.276 1.229 1.341) 2.913 4.149 ( -9.164 -0.387 2.649) 9.547 4.296 ( -9.614 -1.947 -3.845) 10.535 4.860 ( 8.214 -0.088 4.913) 9.572 5.072 ( 7.480 0.752 -4.757) 8.896 7.370 ( -1.132 0.677 11.737) 11.811 7.862 ( -1.690 2.771 -10.405) 10.899 8.899 ( -0.175 4.351 4.048) 5.945 9.060 ( -0.462 -2.053 -3.632) 4.198 ======================= Grid point 203 (66/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 14.353 -5.848 9.931) 18.407 1.440 ( 3.241 2.508 21.085) 21.479 1.810 ( 6.865 -3.315 -9.292) 12.019 1.957 ( 2.782 1.119 1.422) 3.319 2.147 ( 1.648 1.766 11.529) 11.779 2.228 ( 0.838 0.440 -12.774) 12.809 2.314 ( 2.819 -6.109 -13.521) 15.103 2.573 ( -4.525 6.684 -0.341) 8.079 2.638 ( 3.177 1.439 0.890) 3.600 2.737 ( 0.450 5.036 -4.969) 7.089 2.859 ( 0.296 5.120 2.005) 5.507 2.972 ( 0.309 -1.783 -1.458) 2.324 3.319 ( -6.214 -5.609 3.238) 8.976 3.534 ( -8.765 -0.169 -4.708) 9.951 3.763 ( 0.440 -0.313 2.726) 2.779 3.809 ( 3.490 0.891 1.524) 3.911 4.034 ( -8.223 -0.242 3.123) 8.800 4.203 ( -10.752 -3.636 -4.251) 12.120 4.976 ( 8.427 -0.254 3.943) 9.308 5.164 ( 8.204 0.902 -4.456) 9.379 7.335 ( -1.700 1.143 10.133) 10.338 7.777 ( -2.350 3.859 -9.060) 10.125 8.827 ( -0.056 3.925 4.538) 6.000 9.072 ( -0.855 -0.524 -6.681) 6.756 ======================= Grid point 204 (67/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 3.755 -3.679 15.370) 16.244 1.627 ( 7.928 -3.662 7.756) 11.680 1.912 ( 3.244 6.188 2.919) 7.572 1.935 ( 1.363 -1.341 -4.747) 5.118 2.166 ( 4.668 -0.695 3.822) 6.073 2.235 ( 1.310 -0.001 -8.705) 8.802 2.387 ( -2.191 -0.681 -7.425) 7.772 2.436 ( -2.584 2.778 -3.862) 5.414 2.675 ( 1.178 2.153 -1.991) 3.160 2.709 ( 7.049 -0.000 -5.903) 9.194 2.766 ( -1.172 4.628 1.820) 5.109 2.997 ( -0.234 -0.064 -6.078) 6.083 3.310 ( -5.775 -3.908 3.964) 8.021 3.427 ( -7.546 0.126 -0.632) 7.574 3.733 ( -2.573 1.378 2.083) 3.585 3.840 ( 1.392 0.297 -1.749) 2.255 3.986 ( -1.642 -2.066 5.409) 6.019 4.155 ( -5.595 -2.883 -2.062) 6.623 5.066 ( 4.797 -0.152 3.245) 5.793 5.237 ( 4.875 0.622 -3.981) 6.324 7.296 ( -1.310 1.004 8.928) 9.079 7.694 ( -1.618 2.649 -8.169) 8.739 8.775 ( 0.018 2.261 4.088) 4.672 9.062 ( -0.668 0.238 -8.517) 8.546 ======================= Grid point 205 (68/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 0.000 -0.000 8.577) 8.577 1.660 ( 0.000 0.000 12.196) 12.196 1.850 ( 0.000 0.000 2.571) 2.571 1.972 ( 0.000 0.000 -4.712) 4.712 2.198 ( -0.000 0.000 -5.999) 5.999 2.294 ( -0.000 0.000 2.432) 2.432 2.323 ( 0.000 0.000 1.851) 1.851 2.419 ( -0.000 0.000 -13.790) 13.790 2.662 ( -0.000 -0.000 4.501) 4.501 2.682 ( 0.000 -0.000 -1.614) 1.614 2.809 ( 0.000 -0.000 -8.627) 8.627 2.973 ( -0.000 0.000 -10.859) 10.859 3.338 ( -0.000 0.000 3.729) 3.729 3.342 ( 0.000 -0.000 2.763) 2.763 3.698 ( -0.000 0.000 1.928) 1.928 3.841 ( 0.000 -0.000 -3.930) 3.930 4.009 ( 0.000 0.000 5.744) 5.744 4.142 ( -0.000 -0.000 0.248) 0.248 5.099 ( 0.000 0.000 2.975) 2.975 5.263 ( 0.000 -0.000 -3.757) 3.757 7.278 ( 0.000 0.000 8.561) 8.561 7.661 ( 0.000 -0.000 -7.953) 7.953 8.756 ( 0.000 0.000 3.802) 3.802 9.055 ( 0.000 -0.000 -9.101) 9.101 ======================= Grid point 211 (69/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 17.899 -0.000 10.668) 20.836 1.594 ( 3.062 -0.000 19.289) 19.530 1.740 ( 8.294 -0.000 -10.037) 13.020 2.028 ( 3.998 -0.000 -5.836) 7.074 2.087 ( 2.970 -0.000 24.412) 24.592 2.124 ( 4.165 -0.000 -10.291) 11.102 2.259 ( 1.377 -0.000 -11.214) 11.298 2.667 ( 2.176 -0.000 4.038) 4.587 2.729 ( -7.797 0.000 2.793) 8.282 2.831 ( -2.984 0.000 -8.347) 8.864 2.958 ( -0.582 0.000 -3.444) 3.493 2.972 ( 4.681 -0.000 -2.429) 5.274 3.171 ( -4.037 0.000 5.619) 6.919 3.531 ( -8.870 0.000 -8.319) 12.161 3.745 ( -0.005 0.000 4.431) 4.431 3.833 ( 2.731 -0.000 0.930) 2.884 4.037 ( -6.755 0.000 1.023) 6.832 4.136 ( -11.802 0.000 -3.314) 12.259 4.969 ( 8.093 -0.000 4.729) 9.374 5.183 ( 8.096 -0.000 -5.350) 9.704 7.354 ( -2.055 0.000 12.094) 12.267 7.853 ( -3.275 0.000 -10.406) 10.909 8.941 ( -0.495 0.000 2.731) 2.776 9.027 ( -0.452 0.000 -1.274) 1.352 ======================= Grid point 212 (70/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 14.837 -2.179 8.227) 17.105 1.580 ( 5.089 6.097 19.622) 21.169 1.853 ( 6.445 -1.653 -7.677) 10.159 2.056 ( 6.313 2.874 -3.169) 7.626 2.158 ( 2.226 -2.194 17.844) 18.116 2.232 ( 2.908 -2.966 -10.127) 10.946 2.289 ( 3.111 -1.661 -11.683) 12.204 2.579 ( -8.819 3.794 3.781) 10.319 2.670 ( -2.087 0.027 0.984) 2.308 2.793 ( 0.229 2.023 -8.495) 8.735 2.905 ( -0.502 3.194 1.862) 3.731 3.027 ( 2.920 1.498 -2.835) 4.337 3.174 ( -1.295 -3.440 3.354) 4.976 3.420 ( -7.081 -0.483 -4.491) 8.399 3.730 ( -3.423 -0.636 2.214) 4.125 3.851 ( 0.245 0.458 -0.365) 0.635 3.984 ( -1.500 0.888 0.891) 1.957 4.035 ( -5.282 -2.877 -2.122) 6.378 5.054 ( 4.455 -0.362 4.409) 6.278 5.264 ( 5.107 0.599 -5.557) 7.571 7.321 ( -2.342 0.425 11.101) 11.353 7.787 ( -3.773 2.044 -9.441) 10.370 8.893 ( -0.194 3.967 3.662) 5.402 9.043 ( -0.635 -1.678 -3.306) 3.762 ======================= Grid point 213 (71/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 5.993 3.736 18.845) 20.125 1.700 ( 8.808 -0.935 5.330) 10.338 1.938 ( 2.481 -0.969 -4.903) 5.580 2.065 ( 3.439 6.305 2.281) 7.535 2.206 ( 3.420 -1.352 8.595) 9.349 2.259 ( 1.076 0.459 -10.421) 10.487 2.342 ( -3.141 0.452 -3.517) 4.737 2.438 ( -2.869 0.907 -3.966) 4.978 2.639 ( -5.137 -2.343 -1.633) 5.877 2.775 ( 0.956 1.367 -6.241) 6.460 2.809 ( -5.051 4.920 0.941) 7.114 3.004 ( -1.843 0.839 -5.408) 5.775 3.243 ( 5.355 -2.368 4.546) 7.413 3.403 ( 3.425 0.702 -1.382) 3.759 3.682 ( -4.534 -0.618 1.178) 4.725 3.840 ( -0.994 -0.433 -4.224) 4.361 3.985 ( 3.174 -0.314 3.900) 5.038 4.076 ( 1.661 -3.125 -0.041) 3.539 5.087 ( -0.547 -0.490 4.101) 4.166 5.289 ( 0.656 0.969 -5.148) 5.279 7.286 ( -1.892 0.389 9.687) 9.878 7.706 ( -2.852 2.158 -8.472) 9.196 8.826 ( -0.013 3.794 4.121) 5.602 9.054 ( -0.386 -0.521 -6.076) 6.110 ======================= Grid point 214 (72/105) ======================= q-point: ( 0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 5.286 -0.519 13.235) 14.261 1.746 ( 2.644 4.818 7.503) 9.300 1.883 ( -3.664 6.822 2.396) 8.106 1.998 ( 0.440 2.612 -2.659) 3.753 2.213 ( -1.872 2.394 -1.098) 3.231 2.261 ( -3.218 -0.212 -1.546) 3.577 2.331 ( 3.964 -2.631 1.153) 4.895 2.433 ( 0.878 0.406 -11.957) 11.997 2.597 ( -9.089 0.365 2.455) 9.422 2.629 ( -4.695 -0.838 1.143) 4.905 2.805 ( -1.636 0.654 -8.691) 8.868 2.964 ( -1.010 -0.388 -11.005) 11.059 3.380 ( 7.845 -2.673 4.054) 9.226 3.441 ( 7.369 3.393 1.484) 8.248 3.670 ( 0.603 -1.614 2.233) 2.821 3.836 ( -0.274 0.415 -4.401) 4.429 4.047 ( 4.713 0.353 5.189) 7.019 4.166 ( 6.528 -1.931 -0.130) 6.809 5.056 ( -5.650 -0.593 3.783) 6.826 5.249 ( -4.104 1.090 -4.616) 6.272 7.268 ( -0.787 -0.485 8.838) 8.886 7.657 ( -1.116 0.441 -7.992) 8.081 8.774 ( -0.045 2.258 4.022) 4.613 9.056 ( 0.212 -0.082 -8.237) 8.240 ======================= Grid point 215 (73/105) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -1.721 8.885 9.176) 12.888 1.641 ( -4.074 8.958 10.078) 14.086 1.805 ( 0.834 -4.168 5.817) 7.204 1.941 ( -2.758 2.218 -4.614) 5.815 2.128 ( -5.190 2.634 5.935) 8.313 2.227 ( -0.533 0.582 -9.290) 9.323 2.414 ( 1.922 -0.435 -10.846) 11.024 2.432 ( 1.937 -1.255 -2.155) 3.157 2.552 ( -4.559 -5.268 -0.517) 6.986 2.630 ( -3.503 -2.190 1.134) 4.284 2.715 ( -3.924 0.872 -6.148) 7.346 3.001 ( 1.389 -1.498 -9.454) 9.673 3.474 ( 7.982 3.525 3.700) 9.478 3.511 ( 5.026 -2.366 1.857) 5.857 3.731 ( 3.171 -0.917 1.565) 3.654 3.809 ( -2.668 0.771 -1.480) 3.147 4.092 ( 7.819 2.551 6.374) 10.405 4.295 ( 11.193 0.885 -2.851) 11.584 4.969 ( -9.417 -0.785 3.529) 10.087 5.154 ( -8.012 0.652 -4.303) 9.118 7.284 ( 0.390 -1.702 8.653) 8.827 7.666 ( 0.343 -2.083 -7.818) 8.098 8.755 ( -0.065 -0.031 4.034) 4.035 9.065 ( 0.640 -0.368 -9.409) 9.438 ======================= Grid point 216 (74/105) ======================= q-point: (-0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -7.076 9.716 11.455) 16.604 1.443 ( -1.333 6.433 16.422) 17.687 1.793 ( -3.672 3.355 -6.374) 8.085 1.951 ( 1.653 0.358 2.830) 3.297 2.056 ( -3.341 -4.227 5.572) 7.751 2.218 ( -0.300 0.084 -11.375) 11.379 2.392 ( -0.381 5.310 -13.264) 14.293 2.507 ( 1.171 -4.935 -6.227) 8.031 2.566 ( -2.602 -2.829 0.513) 3.878 2.641 ( -0.186 -5.141 -1.472) 5.351 2.751 ( -1.179 -5.834 3.827) 7.076 3.016 ( 0.851 1.342 -5.624) 5.844 3.495 ( 6.140 5.944 4.395) 9.610 3.612 ( 4.086 -2.809 0.989) 5.056 3.741 ( -1.836 0.037 0.123) 1.840 3.753 ( -3.330 0.687 -0.173) 3.404 4.182 ( 10.436 1.823 5.288) 11.841 4.401 ( 10.117 3.478 -4.230) 11.505 4.855 ( -9.224 -0.681 3.791) 9.996 5.043 ( -8.124 -0.476 -4.296) 9.202 7.325 ( 0.697 -2.022 9.120) 9.367 7.728 ( 0.802 -4.214 -8.145) 9.206 8.774 ( -0.016 -2.337 4.453) 5.029 9.081 ( 0.547 -0.428 -9.139) 9.165 ======================= Grid point 217 (75/105) ======================= q-point: (-0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -0.000 9.489 14.065) 16.966 1.401 ( 0.000 -2.167 21.946) 22.052 1.698 ( -0.000 4.375 -11.375) 12.187 1.926 ( -0.000 0.757 0.799) 1.101 2.123 ( 0.000 -2.254 12.371) 12.574 2.219 ( 0.000 -0.646 -13.065) 13.081 2.270 ( -0.000 7.704 -13.624) 15.651 2.596 ( 0.000 -2.224 4.228) 4.777 2.629 ( 0.000 -8.244 -7.557) 11.184 2.735 ( 0.000 -5.426 -1.946) 5.765 2.841 ( 0.000 -5.882 3.442) 6.814 2.990 ( -0.000 2.166 -2.584) 3.372 3.417 ( -0.000 7.660 4.298) 8.784 3.687 ( -0.000 2.291 -6.603) 6.989 3.702 ( 0.000 -2.392 3.217) 4.009 3.745 ( 0.000 -1.805 1.605) 2.415 4.235 ( -0.000 1.310 3.617) 3.847 4.412 ( -0.000 3.611 -4.202) 5.541 4.795 ( 0.000 -0.353 4.632) 4.645 4.998 ( 0.000 -1.234 -4.447) 4.615 7.359 ( 0.000 -1.463 10.364) 10.466 7.810 ( 0.000 -4.560 -9.290) 10.349 8.828 ( 0.000 -4.047 4.831) 6.302 9.085 ( -0.000 0.574 -7.085) 7.108 ======================= Grid point 220 (76/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 11.920 -0.000 5.949) 13.322 1.706 ( 5.513 -0.000 16.686) 17.573 1.914 ( 4.729 -0.000 -5.232) 7.052 2.148 ( 3.661 -0.000 6.696) 7.632 2.184 ( 3.756 -0.000 9.060) 9.808 2.251 ( 4.189 -0.000 -7.895) 8.937 2.304 ( 1.680 -0.000 -8.529) 8.693 2.486 ( -9.096 0.000 3.290) 9.673 2.590 ( -8.239 0.000 -0.835) 8.282 2.843 ( 3.570 -0.000 -9.075) 9.752 2.915 ( -6.610 0.000 1.557) 6.791 2.966 ( -5.672 0.000 0.681) 5.712 3.251 ( 9.130 -0.000 -0.392) 9.138 3.383 ( 4.237 -0.000 -2.015) 4.692 3.677 ( -3.813 0.000 -0.545) 3.852 3.823 ( -1.963 0.000 -3.825) 4.300 3.991 ( 2.049 -0.000 1.589) 2.593 4.014 ( 3.036 -0.000 1.152) 3.247 5.076 ( -0.548 0.000 4.705) 4.737 5.306 ( 0.502 -0.000 -6.470) 6.490 7.294 ( -2.311 0.000 11.164) 11.400 7.751 ( -4.188 0.000 -8.911) 9.846 8.931 ( -0.167 0.000 2.546) 2.552 9.016 ( -0.268 0.000 -1.323) 1.349 ======================= Grid point 221 (77/105) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 6.451 5.379 17.279) 19.213 1.806 ( 8.156 0.146 3.502) 8.877 1.964 ( 2.536 -0.032 -3.575) 4.383 2.172 ( -2.390 2.985 5.515) 6.711 2.209 ( 1.659 -2.052 10.469) 10.797 2.252 ( 0.237 1.756 -2.696) 3.226 2.359 ( 1.524 0.018 -8.143) 8.285 2.387 ( -3.578 -0.244 -1.911) 4.063 2.514 ( -6.089 -2.953 -3.072) 7.432 2.758 ( -9.673 3.958 4.558) 11.402 2.840 ( -0.179 2.534 -8.052) 8.444 2.943 ( -3.543 -2.561 -5.869) 7.318 3.317 ( 3.047 0.057 2.227) 3.774 3.497 ( 8.171 -0.142 -3.004) 8.707 3.649 ( 1.710 0.039 1.306) 2.152 3.865 ( 7.939 1.059 -5.884) 9.938 4.030 ( 4.472 -0.424 3.524) 5.709 4.084 ( 5.377 -2.215 1.113) 5.920 5.039 ( -5.778 -0.365 4.899) 7.584 5.277 ( -4.470 0.420 -6.499) 7.899 7.266 ( -1.768 0.153 10.331) 10.482 7.692 ( -3.290 0.987 -8.162) 8.855 8.891 ( 0.040 3.807 3.341) 5.065 9.034 ( -0.065 -1.527 -3.072) 3.432 ======================= Grid point 222 (78/105) ======================= q-point: ( 0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 6.295 4.273 15.220) 17.016 1.849 ( 2.261 4.077 4.117) 6.220 1.959 ( 0.492 3.585 -0.307) 3.632 2.056 ( -3.294 5.397 3.949) 7.455 2.165 ( -4.874 0.564 7.594) 9.041 2.281 ( 1.387 1.516 -4.635) 5.070 2.336 ( 2.071 -0.869 -3.703) 4.331 2.419 ( -1.061 -3.642 -1.058) 3.938 2.492 ( -4.383 -0.061 -1.926) 4.787 2.580 ( -6.186 2.907 -0.198) 6.838 2.794 ( -2.560 1.511 -7.491) 8.059 2.939 ( -0.640 -1.058 -11.704) 11.769 3.358 ( -1.350 -4.411 4.567) 6.492 3.550 ( 2.055 -0.262 -3.647) 4.194 3.732 ( 9.407 1.409 3.377) 10.094 3.903 ( 5.188 4.634 -3.375) 7.732 4.126 ( 7.976 -0.591 5.019) 9.443 4.249 ( 13.015 -3.186 -1.646) 13.500 4.943 ( -10.233 -0.596 5.022) 11.415 5.183 ( -8.636 0.592 -6.023) 10.546 7.248 ( -0.964 -0.323 9.436) 9.491 7.647 ( -1.626 0.443 -7.816) 7.995 8.826 ( 0.001 3.865 4.107) 5.639 9.054 ( 0.252 -0.728 -5.949) 5.998 ======================= Grid point 223 (79/105) ======================= q-point: (-0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -1.144 8.338 8.101) 11.682 1.797 ( 2.447 0.674 8.009) 8.401 1.829 ( 1.483 12.454 8.968) 15.419 1.937 ( -4.219 3.077 -1.211) 5.361 2.113 ( -2.934 1.187 6.784) 7.486 2.248 ( 0.207 2.334 -10.114) 10.382 2.401 ( 0.593 -3.455 -3.362) 4.858 2.426 ( -2.776 -1.321 4.304) 5.289 2.457 ( 0.450 -0.372 -6.693) 6.719 2.554 ( -0.241 -3.494 -0.960) 3.631 2.704 ( -3.764 3.911 -9.758) 11.166 2.978 ( 0.777 -2.781 -11.586) 11.940 3.436 ( -0.817 -6.578 5.230) 8.443 3.594 ( 3.241 -1.244 -1.537) 3.796 3.763 ( 0.684 3.463 3.080) 4.684 3.874 ( 3.181 5.077 -1.856) 6.272 4.245 ( 10.609 1.155 6.747) 12.626 4.459 ( 12.780 -0.423 -3.458) 13.247 4.815 ( -10.932 -1.333 4.773) 12.003 5.051 ( -9.502 0.524 -5.633) 11.059 7.256 ( -0.164 -1.568 8.917) 9.055 7.640 ( -0.301 -1.078 -7.717) 7.798 8.773 ( -0.041 2.307 4.296) 4.876 9.066 ( 0.334 -0.381 -8.448) 8.463 ======================= Grid point 224 (80/105) ======================= q-point: (-0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -0.000 10.834 10.157) 14.850 1.602 ( -0.000 12.980 10.708) 16.827 1.834 ( -0.000 4.083 -2.923) 5.022 1.902 ( 0.000 -6.649 6.698) 9.438 2.039 ( -0.000 4.426 4.500) 6.311 2.223 ( -0.000 0.827 -11.076) 11.107 2.445 ( 0.000 -0.454 -6.379) 6.395 2.459 ( 0.000 -1.085 -11.430) 11.481 2.478 ( 0.000 -5.147 2.903) 5.909 2.608 ( -0.000 2.218 -7.874) 8.181 2.645 ( 0.000 -5.829 4.817) 7.562 3.021 ( 0.000 -1.385 -9.467) 9.568 3.543 ( 0.000 -6.529 4.784) 8.094 3.657 ( -0.000 6.778 5.279) 8.591 3.672 ( 0.000 -3.111 -1.035) 3.279 3.811 ( -0.000 4.917 -2.326) 5.439 4.300 ( -0.000 2.357 6.461) 6.878 4.533 ( -0.000 2.655 -3.847) 4.675 4.759 ( 0.000 -1.862 4.208) 4.601 4.974 ( 0.000 -0.125 -5.151) 5.152 7.291 ( 0.000 -2.401 8.739) 9.063 7.672 ( 0.000 -2.926 -7.683) 8.221 8.754 ( 0.000 -0.052 4.263) 4.263 9.076 ( 0.000 -0.535 -9.715) 9.729 ======================= Grid point 229 (81/105) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 5.728 -0.000 13.968) 15.096 1.900 ( 6.397 -0.000 2.869) 7.011 1.993 ( 1.592 -0.000 -1.869) 2.455 2.114 ( -6.648 0.000 7.570) 10.075 2.213 ( 1.449 -0.000 16.228) 16.292 2.269 ( -3.702 0.000 -1.332) 3.934 2.355 ( 2.133 -0.000 -7.299) 7.604 2.404 ( 0.893 -0.000 -5.449) 5.522 2.417 ( -2.351 0.000 -5.112) 5.627 2.671 ( -9.088 0.000 5.796) 10.779 2.824 ( -4.646 0.000 -1.114) 4.778 2.912 ( 1.735 -0.000 -12.522) 12.641 3.292 ( -4.139 0.000 1.863) 4.539 3.525 ( -1.563 0.000 -7.990) 8.142 3.772 ( 13.584 -0.000 4.880) 14.434 4.033 ( 6.526 -0.000 -4.512) 7.934 4.118 ( 15.597 -0.000 0.578) 15.608 4.134 ( 7.205 -0.000 2.393) 7.593 4.932 ( -10.363 0.000 5.417) 11.693 5.190 ( -9.251 0.000 -7.022) 11.614 7.248 ( -1.180 0.000 10.336) 10.403 7.660 ( -2.611 0.000 -7.532) 7.971 8.932 ( 0.159 -0.000 2.318) 2.323 9.014 ( 0.033 -0.000 -1.260) 1.260 ======================= Grid point 230 (82/105) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 4.494 4.508 14.090) 15.461 1.943 ( 1.762 3.814 1.403) 4.429 1.997 ( -0.454 1.518 -0.120) 1.589 2.031 ( -2.836 -0.847 8.558) 9.055 2.200 ( -0.683 4.477 9.877) 10.866 2.263 ( -1.848 -3.508 -1.501) 4.240 2.340 ( 0.499 -1.209 3.117) 3.381 2.385 ( 0.648 2.939 -6.769) 7.408 2.472 ( 1.037 -2.260 -7.267) 7.680 2.544 ( -5.703 2.447 3.797) 7.275 2.779 ( -2.393 0.222 -4.045) 4.706 2.928 ( 0.502 -0.013 -12.737) 12.747 3.264 ( -2.694 -2.705 3.821) 5.401 3.519 ( -1.250 -1.909 -7.365) 7.710 3.887 ( 6.485 2.834 3.894) 8.078 4.041 ( 2.334 3.691 -1.244) 4.541 4.250 ( 12.217 0.194 4.300) 12.953 4.387 ( 15.743 -3.155 -3.939) 16.533 4.785 ( -12.254 -0.474 5.885) 13.602 5.056 ( -10.782 -0.095 -6.761) 12.727 7.236 ( -0.552 0.038 9.894) 9.909 7.633 ( -1.196 0.199 -7.295) 7.395 8.893 ( 0.063 3.924 3.277) 5.112 9.036 ( 0.120 -1.679 -3.046) 3.480 ======================= Grid point 231 (83/105) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -0.000 8.583 5.720) 10.315 1.847 ( -0.000 2.983 13.044) 13.381 1.948 ( -0.000 2.258 1.188) 2.551 2.049 ( -0.000 11.331 6.490) 13.058 2.077 ( 0.000 -2.791 5.307) 5.996 2.306 ( -0.000 4.171 -7.937) 8.966 2.329 ( 0.000 -4.701 -2.135) 5.163 2.419 ( 0.000 -4.390 5.935) 7.382 2.426 ( -0.000 3.427 6.437) 7.293 2.528 ( 0.000 -0.723 -12.973) 12.993 2.740 ( -0.000 2.803 -8.006) 8.483 2.942 ( 0.000 -1.723 -12.733) 12.849 3.320 ( 0.000 -5.906 5.483) 8.059 3.557 ( 0.000 -3.361 -5.321) 6.293 3.856 ( -0.000 5.053 3.846) 6.351 3.984 ( -0.000 5.161 -1.584) 5.398 4.352 ( -0.000 0.533 6.020) 6.044 4.547 ( 0.000 -1.687 -3.991) 4.333 4.698 ( 0.000 -1.476 5.810) 5.995 4.972 ( 0.000 -0.218 -6.545) 6.549 7.236 ( 0.000 -0.606 9.395) 9.414 7.626 ( 0.000 -0.265 -7.522) 7.527 8.826 ( -0.000 3.943 4.217) 5.773 9.058 ( 0.000 -0.881 -6.026) 6.090 ======================= Grid point 239 (84/105) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 0.000 -0.000 12.902) 12.902 1.975 ( -0.000 0.000 5.646) 5.646 2.005 ( 0.000 -0.000 -0.207) 0.207 2.031 ( 0.000 -0.000 2.836) 2.836 2.195 ( 0.000 -0.000 1.059) 1.059 2.226 ( 0.000 -0.000 17.940) 17.940 2.380 ( 0.000 -0.000 -6.352) 6.352 2.413 ( -0.000 0.000 -7.782) 7.782 2.426 ( 0.000 -0.000 -6.639) 6.639 2.535 ( 0.000 -0.000 7.685) 7.685 2.759 ( 0.000 -0.000 -2.284) 2.284 2.935 ( 0.000 -0.000 -12.646) 12.646 3.222 ( 0.000 -0.000 3.252) 3.252 3.492 ( 0.000 -0.000 -8.515) 8.515 3.954 ( -0.000 0.000 3.699) 3.699 4.080 ( 0.000 -0.000 0.187) 0.187 4.366 ( 0.000 -0.000 3.002) 3.002 4.485 ( 0.000 -0.000 -5.280) 5.280 4.674 ( 0.000 -0.000 6.692) 6.692 4.965 ( 0.000 -0.000 -6.732) 6.732 7.234 ( 0.000 -0.000 10.027) 10.027 7.626 ( 0.000 -0.000 -6.986) 6.986 8.935 ( 0.000 -0.000 2.224) 2.224 9.015 ( 0.000 -0.000 -1.209) 1.209 ======================= Grid point 268 (85/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 0.000 0.000 -15.112) 15.112 1.304 ( 0.000 0.000 15.112) 15.112 1.936 ( 0.000 0.000 -2.229) 2.229 1.936 ( 0.000 0.000 2.229) 2.229 1.943 ( 0.000 0.000 -16.333) 16.333 1.943 ( 0.000 0.000 16.333) 16.333 2.533 ( 0.000 0.000 -19.401) 19.401 2.533 ( 0.000 0.000 19.401) 19.401 2.744 ( 0.000 0.000 -4.940) 4.940 2.744 ( 0.000 0.000 4.940) 4.940 2.952 ( 0.000 0.000 -1.621) 1.621 2.952 ( 0.000 0.000 1.621) 1.621 3.420 ( 0.000 0.000 -10.417) 10.417 3.420 ( 0.000 0.000 10.417) 10.417 3.785 ( 0.000 0.000 -1.603) 1.603 3.785 ( 0.000 0.000 1.603) 1.603 4.275 ( 0.000 0.000 -3.306) 3.306 4.275 ( 0.000 0.000 3.306) 3.306 4.916 ( 0.000 0.000 -5.426) 5.426 4.916 ( 0.000 0.000 5.426) 5.426 7.649 ( 0.000 0.000 -12.402) 12.402 7.649 ( 0.000 0.000 12.402) 12.402 9.000 ( 0.000 0.000 -2.013) 2.013 9.000 ( 0.000 0.000 2.013) 2.013 ======================= Grid point 270 (86/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 8.277 -3.952 -13.538) 16.352 1.397 ( 8.277 -3.952 13.538) 16.352 1.916 ( 0.827 3.313 -17.000) 17.339 1.916 ( 0.827 3.313 17.000) 17.339 1.974 ( 2.109 -2.660 -4.880) 5.944 1.974 ( 2.109 -2.660 4.880) 5.944 2.501 ( 0.149 4.147 -15.944) 16.475 2.501 ( 0.149 4.147 15.944) 16.475 2.731 ( 0.358 2.145 -3.956) 4.514 2.731 ( 0.358 2.145 3.956) 4.514 2.940 ( -0.937 0.396 -0.489) 1.129 2.940 ( -0.937 0.396 0.489) 1.129 3.427 ( -4.004 -3.612 -9.010) 10.500 3.427 ( -4.004 -3.612 9.010) 10.500 3.791 ( 2.070 0.753 -1.358) 2.588 3.791 ( 2.070 0.753 1.358) 2.588 4.216 ( -9.625 -1.173 -3.589) 10.339 4.216 ( -9.625 -1.173 3.589) 10.339 4.967 ( 7.572 0.382 -5.094) 9.134 4.967 ( 7.572 0.382 5.094) 9.134 7.623 ( -1.391 1.899 -11.964) 12.194 7.623 ( -1.391 1.899 11.964) 12.194 8.982 ( -0.329 1.786 -3.795) 4.207 8.982 ( -0.329 1.786 3.795) 4.207 ======================= Grid point 272 (87/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 10.087 -4.920 -10.203) 15.167 1.600 ( 10.087 -4.920 10.203) 15.167 1.872 ( 1.946 3.625 -18.665) 19.113 1.872 ( 1.946 3.625 18.665) 19.113 2.071 ( 3.344 -4.141 -8.459) 9.994 2.071 ( 3.344 -4.141 8.459) 9.994 2.407 ( 0.126 6.542 -11.464) 13.200 2.407 ( 0.126 6.542 11.464) 13.200 2.684 ( -0.274 3.157 -2.192) 3.852 2.684 ( -0.274 3.157 2.192) 3.852 2.919 ( 0.164 1.974 -3.223) 3.783 2.919 ( 0.164 1.974 3.223) 3.783 3.421 ( -7.282 -4.179 -5.674) 10.134 3.421 ( -7.282 -4.179 5.674) 10.134 3.809 ( 1.922 0.834 -1.332) 2.483 3.809 ( 1.922 0.834 1.332) 2.483 4.112 ( -9.638 -2.705 -4.169) 10.844 4.112 ( -9.638 -2.705 4.169) 10.844 5.068 ( 8.178 0.336 -4.572) 9.375 5.068 ( 8.178 0.336 4.572) 9.375 7.560 ( -2.026 2.688 -10.906) 11.414 7.560 ( -2.026 2.688 10.906) 11.414 8.939 ( -0.435 2.574 -5.908) 6.459 8.939 ( -0.435 2.574 5.908) 6.459 ======================= Grid point 274 (88/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 5.811 -2.336 -8.506) 10.563 1.772 ( 5.811 -2.336 8.506) 10.563 1.861 ( 2.463 0.712 -13.714) 13.952 1.861 ( 2.463 0.712 13.714) 13.952 2.132 ( 0.154 1.204 -9.312) 9.390 2.132 ( 0.154 1.204 9.312) 9.390 2.357 ( 2.679 0.223 -7.720) 8.175 2.357 ( 2.679 0.223 7.720) 8.175 2.646 ( 1.515 1.338 -0.947) 2.232 2.646 ( 1.515 1.338 0.947) 2.232 2.861 ( -1.405 4.394 -5.887) 7.479 2.861 ( -1.405 4.394 5.887) 7.479 3.389 ( -5.885 -2.779 -2.972) 7.154 3.389 ( -5.885 -2.778 2.972) 7.154 3.788 ( -1.918 1.276 -2.860) 3.673 3.788 ( -1.918 1.276 2.860) 3.673 4.090 ( -2.579 -3.387 -4.144) 5.941 4.090 ( -2.579 -3.387 4.144) 5.941 5.149 ( 4.814 0.237 -4.260) 6.432 5.149 ( 4.814 0.237 4.260) 6.432 7.497 ( -1.488 1.925 -9.885) 10.180 7.497 ( -1.488 1.925 9.885) 10.180 8.896 ( -0.285 1.847 -7.070) 7.312 8.896 ( -0.285 1.847 7.070) 7.312 ======================= Grid point 276 (89/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -0.000 0.000 -9.910) 9.910 1.817 ( 0.000 -0.000 9.910) 9.910 1.888 ( 0.000 -0.000 -2.894) 2.894 1.888 ( 0.000 -0.000 2.894) 2.894 2.103 ( 0.000 0.000 -6.731) 6.731 2.103 ( 0.000 0.000 6.731) 6.731 2.388 ( 0.000 0.000 -1.520) 1.520 2.388 ( 0.000 0.000 1.520) 1.520 2.680 ( 0.000 -0.000 -2.613) 2.613 2.680 ( 0.000 -0.000 2.613) 2.613 2.777 ( 0.000 -0.000 -7.124) 7.124 2.777 ( -0.000 -0.000 7.124) 7.124 3.374 ( 0.000 -0.000 -0.094) 0.094 3.374 ( 0.000 0.000 0.094) 0.094 3.758 ( 0.000 -0.000 -3.605) 3.605 3.758 ( 0.000 0.000 3.605) 3.605 4.109 ( -0.000 -0.000 -3.353) 3.353 4.109 ( 0.000 -0.000 3.353) 3.353 5.178 ( 0.000 -0.000 -4.177) 4.177 5.178 ( 0.000 -0.000 4.177) 4.177 7.470 ( 0.000 -0.000 -9.490) 9.490 7.470 ( 0.000 -0.000 9.490) 9.490 8.878 ( 0.000 -0.000 -7.409) 7.409 8.878 ( 0.000 0.000 7.409) 7.409 ======================= Grid point 288 (90/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 12.631 -0.000 -11.275) 16.931 1.507 ( 12.631 -0.000 11.275) 16.931 1.963 ( 2.644 -0.000 -11.112) 11.422 1.963 ( 2.644 -0.000 11.112) 11.422 1.994 ( 3.706 -0.000 -2.301) 4.362 1.994 ( 3.706 -0.000 2.301) 4.362 2.542 ( 0.678 -0.000 -17.625) 17.638 2.542 ( 0.678 -0.000 17.625) 17.638 2.740 ( -2.640 0.000 -1.631) 3.103 2.740 ( -2.640 0.000 1.631) 3.103 2.936 ( 1.259 -0.000 -0.563) 1.379 2.936 ( 1.259 -0.000 0.563) 1.379 3.332 ( -5.962 0.000 -9.352) 11.091 3.332 ( -5.962 0.000 9.352) 11.091 3.819 ( 1.058 -0.000 -2.261) 2.496 3.819 ( 1.058 -0.000 2.261) 2.496 4.074 ( -9.766 0.000 -2.442) 10.066 4.074 ( -9.766 0.000 2.442) 10.066 5.073 ( 7.788 -0.000 -5.090) 9.303 5.073 ( 7.788 -0.000 5.090) 9.303 7.613 ( -2.605 0.000 -12.095) 12.372 7.613 ( -2.605 0.000 12.095) 12.372 8.992 ( -0.512 0.000 -2.045) 2.108 8.992 ( -0.512 0.000 2.045) 2.108 ======================= Grid point 290 (91/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 10.459 -2.032 -8.059) 13.359 1.680 ( 10.459 -2.032 8.059) 13.359 1.971 ( 3.389 3.482 -15.993) 16.715 1.971 ( 3.389 3.482 15.993) 16.715 2.078 ( 5.869 -2.255 -5.105) 8.099 2.078 ( 5.869 -2.255 5.105) 8.099 2.503 ( -0.266 5.198 -13.112) 14.108 2.503 ( -0.266 5.198 13.112) 14.108 2.678 ( -5.329 -0.058 -0.237) 5.334 2.678 ( -5.329 -0.058 0.237) 5.334 2.962 ( 1.903 1.328 -3.128) 3.895 2.962 ( 1.903 1.328 3.128) 3.895 3.288 ( -3.364 -2.563 -6.805) 8.012 3.288 ( -3.364 -2.563 6.805) 8.012 3.800 ( -4.536 -0.257 -3.719) 5.872 3.800 ( -4.536 -0.257 3.719) 5.872 4.005 ( -1.339 -0.954 -1.061) 1.957 4.005 ( -1.339 -0.954 1.061) 1.957 5.154 ( 4.598 0.025 -4.982) 6.779 5.154 ( 4.598 0.025 4.982) 6.779 7.562 ( -2.986 1.458 -11.422) 11.896 7.562 ( -2.986 1.458 11.422) 11.896 8.970 ( -0.437 1.727 -3.587) 4.005 8.970 ( -0.437 1.727 3.587) 4.005 ======================= Grid point 292 (92/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 5.788 -1.349 -6.029) 8.465 1.817 ( 5.788 -1.349 6.029) 8.465 1.953 ( 4.231 4.104 -16.791) 17.796 1.953 ( 4.231 4.104 16.791) 17.796 2.166 ( 2.730 0.587 -7.284) 7.801 2.166 ( 2.730 0.587 7.284) 7.801 2.402 ( -1.185 3.733 -6.318) 7.434 2.402 ( -1.185 3.733 6.318) 7.434 2.635 ( -2.633 -1.411 -2.416) 3.842 2.635 ( -2.633 -1.411 2.416) 3.842 2.894 ( -5.367 3.957 -4.781) 8.205 2.894 ( -5.367 3.957 4.781) 8.205 3.340 ( 4.971 -1.778 -4.173) 6.729 3.340 ( 4.971 -1.778 4.173) 6.729 3.746 ( -3.930 -0.828 -4.269) 5.861 3.746 ( -3.930 -0.828 4.269) 5.861 4.051 ( 3.332 -2.139 -2.238) 4.548 4.051 ( 3.332 -2.139 2.238) 4.548 5.184 ( 0.009 0.115 -4.852) 4.854 5.184 ( 0.009 0.115 4.852) 4.854 7.501 ( -2.304 1.540 -10.399) 10.762 7.501 ( -2.304 1.540 10.399) 10.762 8.930 ( -0.178 2.452 -5.553) 6.072 8.930 ( -0.178 2.452 5.553) 6.072 ======================= Grid point 294 (93/105) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 0.816 2.572 -6.657) 7.183 1.850 ( 0.816 2.572 6.657) 7.183 1.944 ( 3.153 3.958 -8.426) 9.829 1.944 ( 3.153 3.958 8.426) 9.829 2.123 ( -0.557 2.996 -8.606) 9.130 2.123 ( -0.557 2.996 8.606) 9.130 2.371 ( -1.897 -0.706 -3.294) 3.866 2.371 ( -1.897 -0.706 3.294) 3.866 2.646 ( -3.177 -0.783 -5.046) 6.014 2.646 ( -3.177 -0.783 5.046) 6.014 2.756 ( -3.973 0.875 -8.007) 8.981 2.756 ( -3.973 0.875 8.007) 8.981 3.439 ( 7.358 -0.030 -1.515) 7.513 3.439 ( 7.358 -0.030 1.515) 7.513 3.742 ( 0.661 -1.032 -4.234) 4.408 3.742 ( 0.661 -1.032 4.234) 4.408 4.135 ( 5.158 -0.947 -2.916) 6.000 4.135 ( 5.158 -0.947 2.916) 6.000 5.149 ( -4.880 0.219 -4.782) 6.836 5.149 ( -4.880 0.219 4.782) 6.836 7.465 ( -0.873 0.130 -9.646) 9.686 7.465 ( -0.873 0.130 9.646) 9.686 8.893 ( 0.105 1.706 -6.956) 7.163 8.893 ( 0.105 1.706 6.956) 7.163 ======================= Grid point 296 (94/105) ======================= q-point: (-0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -3.508 4.988 -6.642) 9.017 1.768 ( -3.508 4.988 6.642) 9.017 1.876 ( -0.703 4.782 -7.088) 8.579 1.876 ( -0.703 4.782 7.088) 8.579 2.123 ( 1.930 -1.258 -9.406) 9.684 2.123 ( 1.930 -1.258 9.406) 9.684 2.328 ( -4.344 1.915 -8.775) 9.977 2.328 ( -4.344 1.915 8.775) 9.977 2.575 ( -3.866 -1.740 -2.569) 4.957 2.575 ( -3.866 -1.740 2.569) 4.957 2.804 ( 0.982 -4.443 -8.537) 9.674 2.804 ( 0.982 -4.443 8.537) 9.674 3.523 ( 7.171 1.005 -0.863) 7.292 3.523 ( 7.171 1.005 0.863) 7.292 3.769 ( -0.062 -0.687 -2.032) 2.146 3.769 ( -0.062 -0.687 2.032) 2.146 4.214 ( 9.038 2.058 -4.920) 10.494 4.214 ( 9.038 2.058 4.920) 10.494 5.058 ( -8.734 -0.082 -4.655) 9.897 5.058 ( -8.734 -0.082 4.655) 9.897 7.477 ( 0.444 -1.855 -9.475) 9.665 7.477 ( 0.444 -1.855 9.475) 9.665 8.882 ( 0.271 -0.137 -7.684) 7.690 8.882 ( 0.271 -0.137 7.684) 7.690 ======================= Grid point 298 (95/105) ======================= q-point: (-0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -4.998 7.461 -10.109) 13.522 1.604 ( -4.998 7.461 10.109) 13.522 1.823 ( -0.693 0.139 -17.499) 17.513 1.823 ( -0.693 0.139 17.499) 17.513 2.125 ( -0.196 4.956 -10.714) 11.806 2.125 ( -0.196 4.956 10.714) 11.806 2.293 ( -1.504 -5.679 -10.502) 12.034 2.293 ( -1.504 -5.679 10.502) 12.034 2.611 ( -0.798 -4.604 -1.977) 5.074 2.611 ( -0.798 -4.604 1.977) 5.074 2.879 ( 0.466 -3.363 -6.875) 7.668 2.879 ( 0.466 -3.363 6.875) 7.668 3.584 ( 7.073 3.624 -3.314) 8.611 3.584 ( 7.073 3.624 3.314) 8.611 3.748 ( -4.359 -1.081 -0.648) 4.538 3.748 ( -4.359 -1.081 0.648) 4.538 4.297 ( 10.116 3.375 -5.402) 11.955 4.297 ( 10.116 3.375 5.402) 11.955 4.947 ( -8.640 -0.711 -4.638) 9.832 4.947 ( -8.640 -0.711 4.638) 9.832 7.529 ( 0.785 -3.157 -10.031) 10.545 7.529 ( 0.785 -3.157 10.031) 10.545 8.904 ( 0.242 -1.973 -7.515) 7.774 8.904 ( 0.242 -1.973 7.515) 7.774 ======================= Grid point 300 (96/105) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -0.000 7.273 -13.089) 14.973 1.440 ( -0.000 7.273 13.089) 14.973 1.849 ( 0.000 -3.419 -19.706) 20.000 1.849 ( 0.000 -3.419 19.706) 20.000 2.027 ( -0.000 5.154 -8.643) 10.064 2.027 ( -0.000 5.154 8.643) 10.064 2.405 ( 0.000 -7.150 -12.232) 14.168 2.405 ( 0.000 -7.150 12.232) 14.168 2.678 ( 0.000 -3.816 -3.432) 5.132 2.678 ( 0.000 -3.816 3.432) 5.132 2.926 ( 0.000 -1.988 -3.688) 4.190 2.926 ( 0.000 -1.988 3.688) 4.190 3.542 ( -0.000 6.345 -6.903) 9.376 3.542 ( -0.000 6.345 6.903) 9.376 3.749 ( 0.000 -2.300 -1.113) 2.555 3.749 ( 0.000 -2.300 1.113) 2.555 4.320 ( -0.000 2.776 -4.342) 5.154 4.320 ( -0.000 2.776 4.342) 5.154 4.898 ( 0.000 -0.969 -4.949) 5.043 4.898 ( 0.000 -0.969 4.949) 5.043 7.589 ( 0.000 -3.154 -11.094) 11.534 7.589 ( 0.000 -3.154 11.094) 11.534 8.946 ( 0.000 -2.640 -6.173) 6.714 8.946 ( 0.000 -2.640 6.173) 6.714 ======================= Grid point 306 (97/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 7.977 -0.000 -5.126) 9.482 1.783 ( 7.977 -0.000 5.126) 9.482 2.049 ( 3.707 -0.000 -13.661) 14.155 2.049 ( 3.707 -0.000 13.661) 14.155 2.140 ( 6.387 -0.000 -2.110) 6.727 2.140 ( 6.387 -0.000 2.110) 6.727 2.552 ( -5.939 0.000 -5.899) 8.371 2.552 ( -5.940 0.000 5.899) 8.371 2.575 ( -2.522 0.000 -12.815) 13.061 2.575 ( -2.522 0.000 12.815) 13.061 2.959 ( -5.194 0.000 -1.516) 5.411 2.959 ( -5.194 0.000 1.516) 5.411 3.295 ( 7.300 -0.000 -4.450) 8.549 3.295 ( 7.300 -0.000 4.449) 8.549 3.729 ( -4.009 0.000 -4.390) 5.945 3.729 ( -4.009 0.000 4.390) 5.945 4.018 ( 3.346 -0.000 -0.692) 3.417 4.018 ( 3.346 -0.000 0.692) 3.417 5.183 ( -0.134 0.000 -5.374) 5.375 5.183 ( -0.134 0.000 5.374) 5.375 7.534 ( -3.136 0.000 -11.228) 11.657 7.534 ( -3.136 0.000 11.228) 11.657 8.981 ( -0.257 0.000 -2.054) 2.070 8.981 ( -0.257 0.000 2.054) 2.070 ======================= Grid point 308 (98/105) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 5.452 -0.330 -3.355) 6.410 1.875 ( 5.452 -0.330 3.355) 6.410 2.069 ( 3.926 3.050 -13.558) 14.441 2.069 ( 3.926 3.050 13.558) 14.441 2.210 ( 2.750 0.001 -3.148) 4.179 2.210 ( 2.750 0.001 3.148) 4.179 2.416 ( -6.697 2.599 -1.376) 7.314 2.416 ( -6.697 2.599 1.376) 7.314 2.585 ( 0.070 -0.537 -12.881) 12.892 2.585 ( 0.070 -0.537 12.881) 12.892 2.853 ( -7.961 2.016 -4.019) 9.143 2.853 ( -7.961 2.016 4.019) 9.143 3.396 ( 3.953 -1.741 -4.993) 6.602 3.396 ( 3.953 -1.741 4.993) 6.602 3.738 ( 6.307 0.606 -5.747) 8.554 3.738 ( 6.307 0.606 5.747) 8.554 4.082 ( 5.273 -1.315 -1.319) 5.592 4.082 ( 5.273 -1.315 1.319) 5.592 5.151 ( -5.106 -0.123 -5.592) 7.574 5.151 ( -5.106 -0.123 5.592) 7.574 7.490 ( -2.410 0.829 -10.523) 10.827 7.490 ( -2.410 0.829 10.523) 10.827 8.964 ( -0.024 1.664 -3.464) 3.844 8.964 ( -0.024 1.664 3.464) 3.844 ======================= Grid point 310 (99/105) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 1.609 2.548 -2.992) 4.247 1.909 ( 1.609 2.548 2.992) 4.247 2.060 ( 3.370 3.914 -12.819) 13.821 2.060 ( 3.370 3.914 12.819) 13.821 2.187 ( 0.132 4.078 -8.688) 9.598 2.187 ( 0.132 4.078 8.688) 9.598 2.322 ( -3.952 0.278 -5.979) 7.173 2.322 ( -3.952 0.278 5.979) 7.173 2.606 ( -0.484 -0.674 -9.375) 9.412 2.606 ( -0.484 -0.673 9.375) 9.412 2.713 ( -5.736 1.780 -8.364) 10.296 2.713 ( -5.735 1.780 8.364) 10.296 3.459 ( -0.089 -3.834 -4.741) 6.097 3.459 ( -0.089 -3.834 4.741) 6.097 3.817 ( 8.341 3.089 -4.372) 9.911 3.817 ( 8.341 3.089 4.372) 9.911 4.207 ( 9.916 -1.990 -2.724) 10.474 4.207 ( 9.916 -1.990 2.724) 10.474 5.059 ( -9.380 -0.106 -5.766) 11.011 5.059 ( -9.380 -0.106 5.766) 11.011 7.455 ( -1.189 0.361 -9.852) 9.930 7.455 ( -1.189 0.361 9.852) 9.930 8.930 ( 0.139 2.349 -5.587) 6.062 8.930 ( 0.139 2.349 5.587) 6.062 ======================= Grid point 312 (100/105) ======================= q-point: (-0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -1.291 6.032 -5.088) 7.996 1.834 ( -1.291 6.032 5.088) 7.996 1.987 ( 0.393 7.915 -6.740) 10.403 1.987 ( 0.393 7.915 6.740) 10.403 2.148 ( 2.444 1.423 -12.197) 12.521 2.148 ( 2.444 1.423 12.197) 12.521 2.294 ( -3.143 -0.665 -8.372) 8.968 2.294 ( -3.143 -0.665 8.372) 8.968 2.528 ( -3.069 2.212 -5.532) 6.702 2.528 ( -3.069 2.212 5.532) 6.702 2.736 ( 0.319 -4.792 -10.760) 11.783 2.736 ( 0.319 -4.792 10.760) 11.783 3.534 ( 0.583 -4.949 -3.933) 6.348 3.534 ( 0.583 -4.949 3.933) 6.348 3.824 ( 2.748 4.528 -2.679) 5.935 3.824 ( 2.748 4.528 2.679) 5.935 4.371 ( 11.631 0.280 -5.021) 12.672 4.371 ( 11.631 0.280 5.021) 12.672 4.929 ( -10.313 -0.376 -5.765) 11.821 4.929 ( -10.313 -0.376 5.765) 11.821 7.452 ( -0.170 -1.148 -9.472) 9.543 7.452 ( -0.170 -1.148 9.472) 9.543 8.898 ( 0.150 1.605 -7.234) 7.411 8.898 ( 0.150 1.605 7.234) 7.411 ======================= Grid point 314 (101/105) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -0.000 7.880 -8.377) 11.501 1.705 ( -0.000 7.880 8.377) 11.501 1.866 ( -0.000 5.643 -12.445) 13.664 1.866 ( -0.000 5.643 12.445) 13.664 2.191 ( 0.000 -3.741 -10.681) 11.317 2.191 ( 0.000 -3.741 10.681) 11.317 2.223 ( -0.000 5.263 -11.397) 12.553 2.223 ( -0.000 5.263 11.397) 12.553 2.531 ( 0.000 -3.792 -2.154) 4.361 2.531 ( 0.000 -3.792 2.154) 4.361 2.818 ( 0.000 -4.469 -9.473) 10.474 2.818 ( 0.000 -4.469 9.473) 10.474 3.627 ( 0.000 -5.036 -3.155) 5.942 3.627 ( 0.000 -5.036 3.155) 5.942 3.750 ( -0.000 5.803 -3.542) 6.799 3.750 ( -0.000 5.803 3.542) 6.799 4.432 ( -0.000 3.020 -5.697) 6.448 4.432 ( -0.000 3.020 5.697) 6.448 4.862 ( 0.000 -1.111 -5.277) 5.393 4.862 ( 0.000 -1.111 5.277) 5.393 7.484 ( 0.000 -2.608 -9.458) 9.811 7.484 ( 0.000 -2.608 9.458) 9.811 8.887 ( 0.000 -0.205 -7.958) 7.961 8.887 ( 0.000 -0.205 7.958) 7.961 ======================= Grid point 324 (102/105) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.939 ( 4.447 -0.000 -1.765) 4.784 1.939 ( 4.447 -0.000 1.765) 4.784 2.143 ( 3.330 -0.000 -11.323) 11.802 2.143 ( 3.330 -0.000 11.323) 11.802 2.220 ( -1.690 0.000 -2.436) 2.965 2.220 ( -1.690 0.000 2.436) 2.965 2.350 ( -3.865 0.000 -1.849) 4.285 2.350 ( -3.865 0.000 1.849) 4.285 2.604 ( 1.390 -0.000 -16.501) 16.559 2.604 ( 1.390 -0.000 16.501) 16.559 2.774 ( -6.783 0.000 -3.676) 7.715 2.774 ( -6.783 0.000 3.676) 7.715 3.374 ( -2.484 0.000 -5.837) 6.344 3.374 ( -2.484 0.000 5.837) 6.344 3.895 ( 12.585 -0.000 -6.625) 14.223 3.895 ( 12.585 -0.000 6.625) 14.223 4.150 ( 8.619 -0.000 -0.723) 8.649 4.150 ( 8.619 -0.000 0.723) 8.649 5.054 ( -9.636 0.000 -6.089) 11.398 5.054 ( -9.636 0.000 6.089) 11.398 7.469 ( -1.791 0.000 -10.190) 10.347 7.469 ( -1.791 0.000 10.190) 10.347 8.979 ( 0.082 -0.000 -2.008) 2.010 8.979 ( 0.082 -0.000 2.008) 2.010 ======================= Grid point 326 (103/105) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 1.602 1.914 -1.140) 2.744 1.968 ( 1.602 1.914 1.140) 2.744 2.150 ( 1.886 3.036 -10.292) 10.895 2.150 ( 1.886 3.036 10.292) 10.895 2.191 ( -2.008 -1.303 -5.624) 6.112 2.191 ( -2.008 -1.303 5.624) 6.112 2.323 ( -0.488 1.827 -3.357) 3.853 2.323 ( -0.488 1.827 3.357) 3.853 2.611 ( 1.225 0.326 -14.674) 14.729 2.611 ( 1.225 0.326 14.674) 14.729 2.679 ( -4.628 2.467 -6.859) 8.634 2.679 ( -4.628 2.466 6.859) 8.634 3.373 ( -1.796 -3.538 -6.270) 7.420 3.373 ( -1.796 -3.538 6.270) 7.420 3.974 ( 4.869 3.666 -4.207) 7.406 3.974 ( 4.869 3.666 4.207) 7.406 4.323 ( 13.249 -2.193 -2.760) 13.710 4.323 ( 13.249 -2.193 2.760) 13.710 4.917 ( -11.256 -0.310 -6.471) 12.987 4.917 ( -11.256 -0.310 6.471) 12.987 7.448 ( -0.810 0.375 -9.810) 9.851 7.448 ( -0.810 0.375 9.810) 9.851 8.966 ( 0.091 1.620 -3.499) 3.857 8.966 ( 0.091 1.620 3.499) 3.857 ======================= Grid point 328 (104/105) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( -0.000 4.713 -3.067) 5.623 1.917 ( -0.000 4.713 3.067) 5.623 2.098 ( -0.000 4.691 -10.267) 11.287 2.098 ( -0.000 4.691 10.267) 11.287 2.229 ( 0.000 -3.435 -7.035) 7.829 2.229 ( 0.000 -3.435 7.035) 7.829 2.242 ( -0.000 6.443 -11.318) 13.024 2.242 ( -0.000 6.443 11.318) 13.024 2.571 ( -0.000 4.852 -7.458) 8.897 2.571 ( -0.000 4.852 7.458) 8.897 2.662 ( 0.000 -3.923 -13.075) 13.651 2.662 ( 0.000 -3.923 13.075) 13.651 3.440 ( 0.000 -5.629 -5.714) 8.021 3.440 ( 0.000 -5.629 5.714) 8.021 3.929 ( -0.000 5.079 -3.181) 5.993 3.929 ( -0.000 5.079 3.181) 5.993 4.462 ( 0.000 -1.238 -4.415) 4.586 4.462 ( 0.000 -1.238 4.415) 4.586 4.831 ( 0.000 -0.678 -6.663) 6.698 4.831 ( 0.000 -0.678 6.663) 6.698 7.440 ( 0.000 -0.132 -9.625) 9.626 7.440 ( 0.000 -0.132 9.625) 9.626 8.933 ( -0.000 2.304 -5.712) 6.159 8.933 ( -0.000 2.304 5.712) 6.159 ======================= Grid point 344 (105/105) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 8.58e-05 8.58e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 0.000 -0.000 -0.238) 0.238 1.999 ( 0.000 -0.000 0.238) 0.238 2.157 ( 0.000 -0.000 -4.758) 4.758 2.157 ( 0.000 -0.000 4.758) 4.758 2.196 ( 0.000 -0.000 -10.228) 10.228 2.196 ( 0.000 -0.000 10.228) 10.228 2.329 ( 0.000 -0.000 -0.043) 0.043 2.329 ( 0.000 -0.000 0.043) 0.043 2.625 ( 0.000 -0.000 -16.517) 16.517 2.625 ( -0.000 0.000 16.517) 16.517 2.675 ( 0.000 -0.000 -5.458) 5.458 2.675 ( 0.000 -0.000 5.458) 5.458 3.328 ( 0.000 -0.000 -6.649) 6.649 3.328 ( 0.000 -0.000 6.649) 6.649 4.035 ( 0.000 -0.000 -3.679) 3.679 4.035 ( 0.000 -0.000 3.679) 3.679 4.415 ( 0.000 -0.000 -2.075) 2.075 4.415 ( 0.000 -0.000 2.075) 2.075 4.820 ( 0.000 -0.000 -6.992) 6.992 4.820 ( 0.000 -0.000 6.992) 6.992 7.446 ( 0.000 -0.000 -9.714) 9.714 7.446 ( 0.000 -0.000 9.714) 9.714 8.981 ( 0.000 -0.000 -1.981) 1.981 8.981 ( 0.000 -0.000 1.981) 1.981 =================== 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 3/12288 10.0 383.367 330.027 220.867 0.000 0.000 -0.000 3/12288 20.0 64.564 54.397 48.496 0.000 0.000 -0.000 3/12288 30.0 25.718 22.411 25.277 0.000 0.000 -0.000 3/12288 40.0 15.028 13.318 17.170 0.000 0.000 -0.000 3/12288 50.0 10.610 9.416 13.064 0.000 0.000 -0.000 3/12288 60.0 8.285 7.303 10.568 0.000 0.000 -0.000 3/12288 70.0 6.852 5.985 8.882 0.000 0.000 -0.000 3/12288 80.0 5.872 5.083 7.667 0.000 0.000 -0.000 3/12288 90.0 5.154 4.426 6.749 0.000 0.000 -0.000 3/12288 100.0 4.601 3.926 6.031 0.000 0.000 -0.000 3/12288 110.0 4.160 3.530 5.454 0.000 0.000 -0.000 3/12288 120.0 3.799 3.210 4.980 0.000 0.000 -0.000 3/12288 130.0 3.497 2.944 4.583 0.000 0.000 -0.000 3/12288 140.0 3.241 2.721 4.245 0.000 0.000 -0.000 3/12288 150.0 3.021 2.529 3.955 0.000 0.000 -0.000 3/12288 160.0 2.829 2.364 3.703 0.000 0.000 -0.000 3/12288 170.0 2.660 2.219 3.481 0.000 0.000 -0.000 3/12288 180.0 2.511 2.092 3.284 0.000 0.000 -0.000 3/12288 190.0 2.377 1.978 3.109 0.000 0.000 -0.000 3/12288 200.0 2.257 1.876 2.952 0.000 0.000 -0.000 3/12288 210.0 2.149 1.785 2.810 0.000 0.000 -0.000 3/12288 220.0 2.051 1.702 2.681 0.000 0.000 -0.000 3/12288 230.0 1.961 1.626 2.564 0.000 0.000 -0.000 3/12288 240.0 1.879 1.557 2.456 0.000 0.000 -0.000 3/12288 250.0 1.804 1.494 2.358 0.000 0.000 -0.000 3/12288 260.0 1.734 1.436 2.267 0.000 0.000 -0.000 3/12288 270.0 1.670 1.382 2.182 0.000 0.000 -0.000 3/12288 280.0 1.610 1.332 2.104 0.000 0.000 -0.000 3/12288 290.0 1.555 1.286 2.031 0.000 0.000 -0.000 3/12288 300.0 1.503 1.242 1.963 0.000 0.000 -0.000 3/12288 310.0 1.454 1.202 1.900 0.000 0.000 -0.000 3/12288 320.0 1.409 1.164 1.841 0.000 0.000 -0.000 3/12288 330.0 1.366 1.128 1.785 0.000 0.000 -0.000 3/12288 340.0 1.326 1.095 1.732 0.000 0.000 -0.000 3/12288 350.0 1.288 1.064 1.683 0.000 0.000 -0.000 3/12288 360.0 1.252 1.034 1.636 0.000 0.000 -0.000 3/12288 370.0 1.218 1.006 1.592 0.000 0.000 -0.000 3/12288 380.0 1.186 0.979 1.550 0.000 0.000 -0.000 3/12288 390.0 1.156 0.954 1.510 0.000 0.000 -0.000 3/12288 400.0 1.127 0.930 1.472 0.000 0.000 -0.000 3/12288 410.0 1.099 0.907 1.436 0.000 0.000 -0.000 3/12288 420.0 1.073 0.885 1.402 0.000 0.000 -0.000 3/12288 430.0 1.048 0.865 1.370 0.000 0.000 -0.000 3/12288 440.0 1.025 0.845 1.338 0.000 0.000 -0.000 3/12288 450.0 1.002 0.826 1.309 0.000 0.000 -0.000 3/12288 460.0 0.980 0.808 1.280 0.000 0.000 -0.000 3/12288 470.0 0.959 0.791 1.253 0.000 0.000 -0.000 3/12288 480.0 0.939 0.774 1.227 0.000 0.000 -0.000 3/12288 490.0 0.920 0.759 1.202 0.000 0.000 -0.000 3/12288 500.0 0.902 0.743 1.178 0.000 0.000 -0.000 3/12288 510.0 0.884 0.729 1.155 0.000 0.000 -0.000 3/12288 520.0 0.867 0.715 1.133 0.000 0.000 -0.000 3/12288 530.0 0.851 0.701 1.111 0.000 0.000 -0.000 3/12288 540.0 0.835 0.688 1.091 0.000 0.000 -0.000 3/12288 550.0 0.820 0.676 1.071 0.000 0.000 -0.000 3/12288 560.0 0.805 0.664 1.052 0.000 0.000 -0.000 3/12288 570.0 0.791 0.652 1.033 0.000 0.000 -0.000 3/12288 580.0 0.777 0.641 1.016 0.000 0.000 -0.000 3/12288 590.0 0.764 0.630 0.998 0.000 0.000 -0.000 3/12288 600.0 0.752 0.619 0.982 0.000 0.000 -0.000 3/12288 610.0 0.739 0.609 0.966 0.000 0.000 -0.000 3/12288 620.0 0.727 0.599 0.950 0.000 0.000 -0.000 3/12288 630.0 0.716 0.590 0.935 0.000 0.000 -0.000 3/12288 640.0 0.705 0.581 0.921 0.000 0.000 -0.000 3/12288 650.0 0.694 0.572 0.906 0.000 0.000 -0.000 3/12288 660.0 0.683 0.563 0.893 0.000 0.000 -0.000 3/12288 670.0 0.673 0.555 0.879 0.000 0.000 -0.000 3/12288 680.0 0.663 0.546 0.866 0.000 0.000 -0.000 3/12288 690.0 0.654 0.538 0.854 0.000 0.000 -0.000 3/12288 700.0 0.644 0.531 0.842 0.000 0.000 -0.000 3/12288 710.0 0.635 0.523 0.830 0.000 0.000 -0.000 3/12288 720.0 0.626 0.516 0.818 0.000 0.000 -0.000 3/12288 730.0 0.618 0.509 0.807 0.000 0.000 -0.000 3/12288 740.0 0.609 0.502 0.796 0.000 0.000 -0.000 3/12288 750.0 0.601 0.495 0.786 0.000 0.000 -0.000 3/12288 760.0 0.593 0.489 0.775 0.000 0.000 -0.000 3/12288 770.0 0.586 0.482 0.765 0.000 0.000 -0.000 3/12288 780.0 0.578 0.476 0.756 0.000 0.000 -0.000 3/12288 790.0 0.571 0.470 0.746 0.000 0.000 -0.000 3/12288 800.0 0.564 0.464 0.737 0.000 0.000 -0.000 3/12288 810.0 0.557 0.459 0.728 0.000 0.000 -0.000 3/12288 820.0 0.550 0.453 0.719 0.000 0.000 -0.000 3/12288 830.0 0.543 0.448 0.710 0.000 0.000 -0.000 3/12288 840.0 0.537 0.442 0.702 0.000 0.000 -0.000 3/12288 850.0 0.531 0.437 0.693 0.000 0.000 -0.000 3/12288 860.0 0.525 0.432 0.685 0.000 0.000 -0.000 3/12288 870.0 0.519 0.427 0.677 0.000 0.000 -0.000 3/12288 880.0 0.513 0.422 0.670 0.000 0.000 -0.000 3/12288 890.0 0.507 0.417 0.662 0.000 0.000 -0.000 3/12288 900.0 0.501 0.413 0.655 0.000 0.000 -0.000 3/12288 910.0 0.496 0.408 0.648 0.000 0.000 -0.000 3/12288 920.0 0.490 0.404 0.641 0.000 0.000 -0.000 3/12288 930.0 0.485 0.399 0.634 0.000 0.000 -0.000 3/12288 940.0 0.480 0.395 0.627 0.000 0.000 -0.000 3/12288 950.0 0.475 0.391 0.621 0.000 0.000 -0.000 3/12288 960.0 0.470 0.387 0.614 0.000 0.000 -0.000 3/12288 970.0 0.465 0.383 0.608 0.000 0.000 -0.000 3/12288 980.0 0.460 0.379 0.602 0.000 0.000 -0.000 3/12288 990.0 0.456 0.375 0.595 0.000 0.000 -0.000 3/12288 1000.0 0.451 0.372 0.590 0.000 0.000 -0.000 3/12288 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:34:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|