----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:53:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mcc (124) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.780842370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.780842370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.437103700000000 Atomic positions (fractional): *1 F 0.68617629501372 0.84583436267412 0.62891617118618 18.998 2 F 0.31382370498628 0.15416563732588 0.62891617118618 18.998 3 F 0.84583436267412 0.68617629501372 0.87108382881382 18.998 4 F 0.84583436267412 0.31382370498628 0.62891617118618 18.998 5 F 0.15416563732588 0.68617629501372 0.62891617118618 18.998 6 F 0.31382370498628 0.84583436267412 0.87108382881382 18.998 7 F 0.84583436267412 0.68617629501372 0.12891617118618 18.998 8 F 0.31382370498628 0.84583436267412 0.12891617118618 18.998 9 F 0.68617629501372 0.15416563732588 0.12891617118618 18.998 10 F 0.84583436267412 0.31382370498628 0.37108382881382 18.998 11 F 0.15416563732588 0.68617629501372 0.37108382881382 18.998 12 F 0.15416563732588 0.31382370498628 0.12891617118618 18.998 13 F 0.68617629501372 0.84583436267412 0.37108382881382 18.998 14 F 0.31382370498628 0.15416563732588 0.37108382881382 18.998 15 F 0.15416563732588 0.31382370498628 0.87108382881382 18.998 16 F 0.68617629501372 0.15416563732588 0.87108382881382 18.998 *17 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 18 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 19 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 20 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 *21 Hg 0.00000000000000 0.00000000000000 0.75000000000000 200.590 22 Hg 0.00000000000000 0.00000000000000 0.25000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.780842370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.780842370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.437103700000000 Atomic positions (fractional): *1 F 0.68617629501372 0.84583436267412 0.62891617118618 18.998 > 1 2 F 0.31382370498628 0.15416563732588 0.62891617118618 18.998 > 2 3 F 0.84583436267412 0.68617629501372 0.87108382881382 18.998 > 3 4 F 0.84583436267412 0.31382370498628 0.62891617118618 18.998 > 4 5 F 0.15416563732588 0.68617629501372 0.62891617118618 18.998 > 5 6 F 0.31382370498628 0.84583436267412 0.87108382881382 18.998 > 6 7 F 0.84583436267412 0.68617629501372 0.12891617118618 18.998 > 7 8 F 0.31382370498628 0.84583436267412 0.12891617118618 18.998 > 8 9 F 0.68617629501372 0.15416563732588 0.12891617118618 18.998 > 9 10 F 0.84583436267412 0.31382370498628 0.37108382881382 18.998 > 10 11 F 0.15416563732588 0.68617629501372 0.37108382881382 18.998 > 11 12 F 0.15416563732588 0.31382370498628 0.12891617118618 18.998 > 12 13 F 0.68617629501372 0.84583436267412 0.37108382881382 18.998 > 13 14 F 0.31382370498628 0.15416563732588 0.37108382881382 18.998 > 14 15 F 0.15416563732588 0.31382370498628 0.87108382881382 18.998 > 15 16 F 0.68617629501372 0.15416563732588 0.87108382881382 18.998 > 16 *17 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 17 18 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 18 19 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 19 20 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 20 *21 Hg 0.00000000000000 0.00000000000000 0.75000000000000 200.590 > 21 22 Hg 0.00000000000000 0.00000000000000 0.25000000000000 200.590 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.561684740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.561684740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.437103700000000 Atomic positions (fractional): *1 F 0.34308814750686 0.42291718133706 0.62891617118618 18.998 > 1 2 F 0.84308814750686 0.42291718133706 0.62891617118618 18.998 > 1 3 F 0.34308814750686 0.92291718133706 0.62891617118618 18.998 > 1 4 F 0.84308814750686 0.92291718133706 0.62891617118618 18.998 > 1 5 F 0.15691185249314 0.07708281866294 0.62891617118618 18.998 > 2 6 F 0.65691185249314 0.07708281866294 0.62891617118618 18.998 > 2 7 F 0.15691185249314 0.57708281866294 0.62891617118618 18.998 > 2 8 F 0.65691185249314 0.57708281866294 0.62891617118618 18.998 > 2 9 F 0.42291718133706 0.34308814750686 0.87108382881382 18.998 > 3 10 F 0.92291718133706 0.34308814750686 0.87108382881382 18.998 > 3 11 F 0.42291718133706 0.84308814750686 0.87108382881382 18.998 > 3 12 F 0.92291718133706 0.84308814750686 0.87108382881382 18.998 > 3 13 F 0.42291718133706 0.15691185249314 0.62891617118618 18.998 > 4 14 F 0.92291718133706 0.15691185249314 0.62891617118618 18.998 > 4 15 F 0.42291718133706 0.65691185249314 0.62891617118618 18.998 > 4 16 F 0.92291718133706 0.65691185249314 0.62891617118618 18.998 > 4 17 F 0.07708281866294 0.34308814750686 0.62891617118618 18.998 > 5 18 F 0.57708281866294 0.34308814750686 0.62891617118618 18.998 > 5 19 F 0.07708281866294 0.84308814750686 0.62891617118618 18.998 > 5 20 F 0.57708281866294 0.84308814750686 0.62891617118618 18.998 > 5 21 F 0.15691185249314 0.42291718133706 0.87108382881382 18.998 > 6 22 F 0.65691185249314 0.42291718133706 0.87108382881382 18.998 > 6 23 F 0.15691185249314 0.92291718133706 0.87108382881382 18.998 > 6 24 F 0.65691185249314 0.92291718133706 0.87108382881382 18.998 > 6 25 F 0.42291718133706 0.34308814750686 0.12891617118618 18.998 > 7 26 F 0.92291718133706 0.34308814750686 0.12891617118618 18.998 > 7 27 F 0.42291718133706 0.84308814750686 0.12891617118618 18.998 > 7 28 F 0.92291718133706 0.84308814750686 0.12891617118618 18.998 > 7 29 F 0.15691185249314 0.42291718133706 0.12891617118618 18.998 > 8 30 F 0.65691185249314 0.42291718133706 0.12891617118618 18.998 > 8 31 F 0.15691185249314 0.92291718133706 0.12891617118618 18.998 > 8 32 F 0.65691185249314 0.92291718133706 0.12891617118618 18.998 > 8 33 F 0.34308814750686 0.07708281866294 0.12891617118618 18.998 > 9 34 F 0.84308814750686 0.07708281866294 0.12891617118618 18.998 > 9 35 F 0.34308814750686 0.57708281866294 0.12891617118618 18.998 > 9 36 F 0.84308814750686 0.57708281866294 0.12891617118618 18.998 > 9 37 F 0.42291718133706 0.15691185249314 0.37108382881382 18.998 > 10 38 F 0.92291718133706 0.15691185249314 0.37108382881382 18.998 > 10 39 F 0.42291718133706 0.65691185249314 0.37108382881382 18.998 > 10 40 F 0.92291718133706 0.65691185249314 0.37108382881382 18.998 > 10 41 F 0.07708281866294 0.34308814750686 0.37108382881382 18.998 > 11 42 F 0.57708281866294 0.34308814750686 0.37108382881382 18.998 > 11 43 F 0.07708281866294 0.84308814750686 0.37108382881382 18.998 > 11 44 F 0.57708281866294 0.84308814750686 0.37108382881382 18.998 > 11 45 F 0.07708281866294 0.15691185249314 0.12891617118618 18.998 > 12 46 F 0.57708281866294 0.15691185249314 0.12891617118618 18.998 > 12 47 F 0.07708281866294 0.65691185249314 0.12891617118618 18.998 > 12 48 F 0.57708281866294 0.65691185249314 0.12891617118618 18.998 > 12 49 F 0.34308814750686 0.42291718133706 0.37108382881382 18.998 > 13 50 F 0.84308814750686 0.42291718133706 0.37108382881382 18.998 > 13 51 F 0.34308814750686 0.92291718133706 0.37108382881382 18.998 > 13 52 F 0.84308814750686 0.92291718133706 0.37108382881382 18.998 > 13 53 F 0.15691185249314 0.07708281866294 0.37108382881382 18.998 > 14 54 F 0.65691185249314 0.07708281866294 0.37108382881382 18.998 > 14 55 F 0.15691185249314 0.57708281866294 0.37108382881382 18.998 > 14 56 F 0.65691185249314 0.57708281866294 0.37108382881382 18.998 > 14 57 F 0.07708281866294 0.15691185249314 0.87108382881382 18.998 > 15 58 F 0.57708281866294 0.15691185249314 0.87108382881382 18.998 > 15 59 F 0.07708281866294 0.65691185249314 0.87108382881382 18.998 > 15 60 F 0.57708281866294 0.65691185249314 0.87108382881382 18.998 > 15 61 F 0.34308814750686 0.07708281866294 0.87108382881382 18.998 > 16 62 F 0.84308814750686 0.07708281866294 0.87108382881382 18.998 > 16 63 F 0.34308814750686 0.57708281866294 0.87108382881382 18.998 > 16 64 F 0.84308814750686 0.57708281866294 0.87108382881382 18.998 > 16 *65 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 17 66 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 17 67 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 17 68 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 17 69 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 18 70 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 18 71 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 18 72 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 18 73 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 19 74 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 19 75 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 19 76 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 19 77 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 20 78 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 20 79 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 20 80 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 20 *81 Hg 0.00000000000000 0.00000000000000 0.75000000000000 200.590 > 21 82 Hg 0.50000000000000 0.00000000000000 0.75000000000000 200.590 > 21 83 Hg 0.00000000000000 0.50000000000000 0.75000000000000 200.590 > 21 84 Hg 0.50000000000000 0.50000000000000 0.75000000000000 200.590 > 21 85 Hg 0.00000000000000 0.00000000000000 0.25000000000000 200.590 > 22 86 Hg 0.50000000000000 0.00000000000000 0.25000000000000 200.590 > 22 87 Hg 0.00000000000000 0.50000000000000 0.25000000000000 200.590 > 22 88 Hg 0.50000000000000 0.50000000000000 0.25000000000000 200.590 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0659940 0.0000000 0.0000000 0.0000000 3.0659940 0.0000000 0.0000000 0.0000000 3.5073059 -------------------------- Born effective charges -------------------------- 1 F -1.1227011 0.3350392 -0.7265712 0.2766572 -0.6005832 0.2055926 -0.6470317 0.2866612 -1.0483697 2 F -1.1227011 0.3350392 0.7265712 0.2766572 -0.6005832 -0.2055926 0.6470317 -0.2866612 -1.0483697 3 F -0.6005832 0.2766572 -0.2055926 0.3350392 -1.1227011 0.7265712 -0.2866612 0.6470317 -1.0483697 4 F -0.6005832 -0.2766572 0.2055926 -0.3350392 -1.1227011 0.7265712 0.2866612 0.6470317 -1.0483697 5 F -0.6005832 -0.2766572 -0.2055926 -0.3350392 -1.1227011 -0.7265712 -0.2866612 -0.6470317 -1.0483697 6 F -1.1227011 -0.3350392 -0.7265712 -0.2766572 -0.6005832 -0.2055926 -0.6470317 -0.2866612 -1.0483697 7 F -0.6005832 0.2766572 0.2055926 0.3350392 -1.1227011 -0.7265712 0.2866612 -0.6470317 -1.0483697 8 F -1.1227011 -0.3350392 0.7265712 -0.2766572 -0.6005832 0.2055926 0.6470317 0.2866612 -1.0483697 9 F -1.1227011 -0.3350392 -0.7265712 -0.2766572 -0.6005832 -0.2055926 -0.6470317 -0.2866612 -1.0483697 10 F -0.6005832 -0.2766572 -0.2055926 -0.3350392 -1.1227011 -0.7265712 -0.2866612 -0.6470317 -1.0483697 11 F -0.6005832 -0.2766572 0.2055926 -0.3350392 -1.1227011 0.7265712 0.2866612 0.6470317 -1.0483697 12 F -0.6005832 0.2766572 -0.2055926 0.3350392 -1.1227011 0.7265712 -0.2866612 0.6470317 -1.0483697 13 F -1.1227011 0.3350392 0.7265712 0.2766572 -0.6005832 -0.2055926 0.6470317 -0.2866612 -1.0483697 14 F -1.1227011 0.3350392 -0.7265712 0.2766572 -0.6005832 0.2055926 -0.6470317 0.2866612 -1.0483697 15 F -0.6005832 0.2766572 0.2055926 0.3350392 -1.1227011 -0.7265712 0.2866612 -0.6470317 -1.0483697 16 F -1.1227011 -0.3350392 0.7265712 -0.2766572 -0.6005832 0.2055926 0.6470317 0.2866612 -1.0483697 17 Au 2.5432058 -1.3497807 0.0000000 -0.5162727 1.6373627 0.0000000 0.0000000 0.0000000 2.5450391 18 Au 1.6373627 0.5162727 0.0000000 1.3497807 2.5432058 0.0000000 0.0000000 0.0000000 2.5450391 19 Au 2.5432058 1.3497807 0.0000000 0.5162727 1.6373627 0.0000000 0.0000000 0.0000000 2.5450391 20 Au 1.6373627 -0.5162727 0.0000000 -1.3497807 2.5432058 0.0000000 0.0000000 0.0000000 2.5450391 21 Hg 2.7125691 0.0000000 0.0000000 0.0000000 2.7125691 0.0000000 0.0000000 0.0000000 3.2968793 22 Hg 2.7125691 0.0000000 0.0000000 0.0000000 2.7125691 0.0000000 0.0000000 0.0000000 3.2968793 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 8976/8976 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 641 Number of blocks in projector: 641 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (641, 625), data: False |-- (95, 92), data: True |-- (138, 134), data: True |-- (176, 171), data: True |-- (232, 228), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.464 Solver_block: 200 / 240 - Time: 0.479 Solver_block: 240 / 240 - Time: 0.242 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.200 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 264/264 Permutation basis: 8976/8976 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 641 Number of blocks in projector: 641 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (641, 625), data: False |-- (95, 92), data: True |-- (138, 134), data: True |-- (176, 171), data: True |-- (232, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:54:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:54:00]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mcc (124) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.780842370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.780842370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.437103700000000 Atomic positions (fractional): 1 F 0.68617629501372 0.84583436267412 0.62891617118618 18.998 2 F 0.31382370498628 0.15416563732588 0.62891617118618 18.998 3 F 0.84583436267412 0.68617629501372 0.87108382881382 18.998 4 F 0.84583436267412 0.31382370498628 0.62891617118618 18.998 5 F 0.15416563732588 0.68617629501372 0.62891617118618 18.998 6 F 0.31382370498628 0.84583436267412 0.87108382881382 18.998 7 F 0.84583436267412 0.68617629501372 0.12891617118618 18.998 8 F 0.31382370498628 0.84583436267412 0.12891617118618 18.998 9 F 0.68617629501372 0.15416563732588 0.12891617118618 18.998 10 F 0.84583436267412 0.31382370498628 0.37108382881382 18.998 11 F 0.15416563732588 0.68617629501372 0.37108382881382 18.998 12 F 0.15416563732588 0.31382370498628 0.12891617118618 18.998 13 F 0.68617629501372 0.84583436267412 0.37108382881382 18.998 14 F 0.31382370498628 0.15416563732588 0.37108382881382 18.998 15 F 0.15416563732588 0.31382370498628 0.87108382881382 18.998 16 F 0.68617629501372 0.15416563732588 0.87108382881382 18.998 17 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 18 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 19 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 20 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 21 Hg 0.00000000000000 0.00000000000000 0.75000000000000 200.590 22 Hg 0.00000000000000 0.00000000000000 0.25000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.561684740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.561684740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.437103700000000 Atomic positions (fractional): 1 F 0.34308814750686 0.42291718133706 0.62891617118618 18.998 > 1 2 F 0.84308814750686 0.42291718133706 0.62891617118618 18.998 > 1 3 F 0.34308814750686 0.92291718133706 0.62891617118618 18.998 > 1 4 F 0.84308814750686 0.92291718133706 0.62891617118618 18.998 > 1 5 F 0.15691185249314 0.07708281866294 0.62891617118618 18.998 > 5 6 F 0.65691185249314 0.07708281866294 0.62891617118618 18.998 > 5 7 F 0.15691185249314 0.57708281866294 0.62891617118618 18.998 > 5 8 F 0.65691185249314 0.57708281866294 0.62891617118618 18.998 > 5 9 F 0.42291718133706 0.34308814750686 0.87108382881382 18.998 > 9 10 F 0.92291718133706 0.34308814750686 0.87108382881382 18.998 > 9 11 F 0.42291718133706 0.84308814750686 0.87108382881382 18.998 > 9 12 F 0.92291718133706 0.84308814750686 0.87108382881382 18.998 > 9 13 F 0.42291718133706 0.15691185249314 0.62891617118618 18.998 > 13 14 F 0.92291718133706 0.15691185249314 0.62891617118618 18.998 > 13 15 F 0.42291718133706 0.65691185249314 0.62891617118618 18.998 > 13 16 F 0.92291718133706 0.65691185249314 0.62891617118618 18.998 > 13 17 F 0.07708281866294 0.34308814750686 0.62891617118618 18.998 > 17 18 F 0.57708281866294 0.34308814750686 0.62891617118618 18.998 > 17 19 F 0.07708281866294 0.84308814750686 0.62891617118618 18.998 > 17 20 F 0.57708281866294 0.84308814750686 0.62891617118618 18.998 > 17 21 F 0.15691185249314 0.42291718133706 0.87108382881382 18.998 > 21 22 F 0.65691185249314 0.42291718133706 0.87108382881382 18.998 > 21 23 F 0.15691185249314 0.92291718133706 0.87108382881382 18.998 > 21 24 F 0.65691185249314 0.92291718133706 0.87108382881382 18.998 > 21 25 F 0.42291718133706 0.34308814750686 0.12891617118618 18.998 > 25 26 F 0.92291718133706 0.34308814750686 0.12891617118618 18.998 > 25 27 F 0.42291718133706 0.84308814750686 0.12891617118618 18.998 > 25 28 F 0.92291718133706 0.84308814750686 0.12891617118618 18.998 > 25 29 F 0.15691185249314 0.42291718133706 0.12891617118618 18.998 > 29 30 F 0.65691185249314 0.42291718133706 0.12891617118618 18.998 > 29 31 F 0.15691185249314 0.92291718133706 0.12891617118618 18.998 > 29 32 F 0.65691185249314 0.92291718133706 0.12891617118618 18.998 > 29 33 F 0.34308814750686 0.07708281866294 0.12891617118618 18.998 > 33 34 F 0.84308814750686 0.07708281866294 0.12891617118618 18.998 > 33 35 F 0.34308814750686 0.57708281866294 0.12891617118618 18.998 > 33 36 F 0.84308814750686 0.57708281866294 0.12891617118618 18.998 > 33 37 F 0.42291718133706 0.15691185249314 0.37108382881382 18.998 > 37 38 F 0.92291718133706 0.15691185249314 0.37108382881382 18.998 > 37 39 F 0.42291718133706 0.65691185249314 0.37108382881382 18.998 > 37 40 F 0.92291718133706 0.65691185249314 0.37108382881382 18.998 > 37 41 F 0.07708281866294 0.34308814750686 0.37108382881382 18.998 > 41 42 F 0.57708281866294 0.34308814750686 0.37108382881382 18.998 > 41 43 F 0.07708281866294 0.84308814750686 0.37108382881382 18.998 > 41 44 F 0.57708281866294 0.84308814750686 0.37108382881382 18.998 > 41 45 F 0.07708281866294 0.15691185249314 0.12891617118618 18.998 > 45 46 F 0.57708281866294 0.15691185249314 0.12891617118618 18.998 > 45 47 F 0.07708281866294 0.65691185249314 0.12891617118618 18.998 > 45 48 F 0.57708281866294 0.65691185249314 0.12891617118618 18.998 > 45 49 F 0.34308814750686 0.42291718133706 0.37108382881382 18.998 > 49 50 F 0.84308814750686 0.42291718133706 0.37108382881382 18.998 > 49 51 F 0.34308814750686 0.92291718133706 0.37108382881382 18.998 > 49 52 F 0.84308814750686 0.92291718133706 0.37108382881382 18.998 > 49 53 F 0.15691185249314 0.07708281866294 0.37108382881382 18.998 > 53 54 F 0.65691185249314 0.07708281866294 0.37108382881382 18.998 > 53 55 F 0.15691185249314 0.57708281866294 0.37108382881382 18.998 > 53 56 F 0.65691185249314 0.57708281866294 0.37108382881382 18.998 > 53 57 F 0.07708281866294 0.15691185249314 0.87108382881382 18.998 > 57 58 F 0.57708281866294 0.15691185249314 0.87108382881382 18.998 > 57 59 F 0.07708281866294 0.65691185249314 0.87108382881382 18.998 > 57 60 F 0.57708281866294 0.65691185249314 0.87108382881382 18.998 > 57 61 F 0.34308814750686 0.07708281866294 0.87108382881382 18.998 > 61 62 F 0.84308814750686 0.07708281866294 0.87108382881382 18.998 > 61 63 F 0.34308814750686 0.57708281866294 0.87108382881382 18.998 > 61 64 F 0.84308814750686 0.57708281866294 0.87108382881382 18.998 > 61 65 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 65 66 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 65 67 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 65 68 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 65 69 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 69 70 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 69 71 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 69 72 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 69 73 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 73 74 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 73 75 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 73 76 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 73 77 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 77 78 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 77 79 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 77 80 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 77 81 Hg 0.00000000000000 0.00000000000000 0.75000000000000 200.590 > 81 82 Hg 0.50000000000000 0.00000000000000 0.75000000000000 200.590 > 81 83 Hg 0.00000000000000 0.50000000000000 0.75000000000000 200.590 > 81 84 Hg 0.50000000000000 0.50000000000000 0.75000000000000 200.590 > 81 85 Hg 0.00000000000000 0.00000000000000 0.25000000000000 200.590 > 85 86 Hg 0.50000000000000 0.00000000000000 0.25000000000000 200.590 > 85 87 Hg 0.00000000000000 0.50000000000000 0.25000000000000 200.590 > 85 88 Hg 0.50000000000000 0.50000000000000 0.25000000000000 200.590 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0659940 0.0000000 0.0000000 0.0000000 3.0659940 0.0000000 0.0000000 0.0000000 3.5073059 -------------------------- Born effective charges -------------------------- 1 F -1.1227011 0.3350392 -0.7265712 0.2766572 -0.6005832 0.2055926 -0.6470317 0.2866612 -1.0483697 2 F -1.1227011 0.3350392 0.7265712 0.2766572 -0.6005832 -0.2055926 0.6470317 -0.2866612 -1.0483697 3 F -0.6005832 0.2766572 -0.2055926 0.3350392 -1.1227011 0.7265712 -0.2866612 0.6470317 -1.0483697 4 F -0.6005832 -0.2766572 0.2055926 -0.3350392 -1.1227011 0.7265712 0.2866612 0.6470317 -1.0483697 5 F -0.6005832 -0.2766572 -0.2055926 -0.3350392 -1.1227011 -0.7265712 -0.2866612 -0.6470317 -1.0483697 6 F -1.1227011 -0.3350392 -0.7265712 -0.2766572 -0.6005832 -0.2055926 -0.6470317 -0.2866612 -1.0483697 7 F -0.6005832 0.2766572 0.2055926 0.3350392 -1.1227011 -0.7265712 0.2866612 -0.6470317 -1.0483697 8 F -1.1227011 -0.3350392 0.7265712 -0.2766572 -0.6005832 0.2055926 0.6470317 0.2866612 -1.0483697 9 F -1.1227011 -0.3350392 -0.7265712 -0.2766572 -0.6005832 -0.2055926 -0.6470317 -0.2866612 -1.0483697 10 F -0.6005832 -0.2766572 -0.2055926 -0.3350392 -1.1227011 -0.7265712 -0.2866612 -0.6470317 -1.0483697 11 F -0.6005832 -0.2766572 0.2055926 -0.3350392 -1.1227011 0.7265712 0.2866612 0.6470317 -1.0483697 12 F -0.6005832 0.2766572 -0.2055926 0.3350392 -1.1227011 0.7265712 -0.2866612 0.6470317 -1.0483697 13 F -1.1227011 0.3350392 0.7265712 0.2766572 -0.6005832 -0.2055926 0.6470317 -0.2866612 -1.0483697 14 F -1.1227011 0.3350392 -0.7265712 0.2766572 -0.6005832 0.2055926 -0.6470317 0.2866612 -1.0483697 15 F -0.6005832 0.2766572 0.2055926 0.3350392 -1.1227011 -0.7265712 0.2866612 -0.6470317 -1.0483697 16 F -1.1227011 -0.3350392 0.7265712 -0.2766572 -0.6005832 0.2055926 0.6470317 0.2866612 -1.0483697 17 Au 2.5432058 -1.3497807 0.0000000 -0.5162727 1.6373627 0.0000000 0.0000000 0.0000000 2.5450391 18 Au 1.6373627 0.5162727 0.0000000 1.3497807 2.5432058 0.0000000 0.0000000 0.0000000 2.5450391 19 Au 2.5432058 1.3497807 0.0000000 0.5162727 1.6373627 0.0000000 0.0000000 0.0000000 2.5450391 20 Au 1.6373627 -0.5162727 0.0000000 -1.3497807 2.5432058 0.0000000 0.0000000 0.0000000 2.5450391 21 Hg 2.7125691 0.0000000 0.0000000 0.0000000 2.7125691 0.0000000 0.0000000 0.0000000 3.2968793 22 Hg 2.7125691 0.0000000 0.0000000 0.0000000 2.7125691 0.0000000 0.0000000 0.0000000 3.2968793 ---------------------------------------------------------------------------- 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[ 65, 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yxz) -0.00000003 (yxz) -0.00000003 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000003 (yx) 0.00000003 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:54:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:54:09]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mcc (124) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.780842370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.780842370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.437103700000000 Atomic positions (fractional): 1 F 0.68617629501372 0.84583436267412 0.62891617118618 18.998 2 F 0.31382370498628 0.15416563732588 0.62891617118618 18.998 3 F 0.84583436267412 0.68617629501372 0.87108382881382 18.998 4 F 0.84583436267412 0.31382370498628 0.62891617118618 18.998 5 F 0.15416563732588 0.68617629501372 0.62891617118618 18.998 6 F 0.31382370498628 0.84583436267412 0.87108382881382 18.998 7 F 0.84583436267412 0.68617629501372 0.12891617118618 18.998 8 F 0.31382370498628 0.84583436267412 0.12891617118618 18.998 9 F 0.68617629501372 0.15416563732588 0.12891617118618 18.998 10 F 0.84583436267412 0.31382370498628 0.37108382881382 18.998 11 F 0.15416563732588 0.68617629501372 0.37108382881382 18.998 12 F 0.15416563732588 0.31382370498628 0.12891617118618 18.998 13 F 0.68617629501372 0.84583436267412 0.37108382881382 18.998 14 F 0.31382370498628 0.15416563732588 0.37108382881382 18.998 15 F 0.15416563732588 0.31382370498628 0.87108382881382 18.998 16 F 0.68617629501372 0.15416563732588 0.87108382881382 18.998 17 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 18 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 19 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 20 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 21 Hg 0.00000000000000 0.00000000000000 0.75000000000000 200.590 22 Hg 0.00000000000000 0.00000000000000 0.25000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.561684740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.561684740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.437103700000000 Atomic positions (fractional): 1 F 0.34308814750686 0.42291718133706 0.62891617118618 18.998 > 1 2 F 0.84308814750686 0.42291718133706 0.62891617118618 18.998 > 1 3 F 0.34308814750686 0.92291718133706 0.62891617118618 18.998 > 1 4 F 0.84308814750686 0.92291718133706 0.62891617118618 18.998 > 1 5 F 0.15691185249314 0.07708281866294 0.62891617118618 18.998 > 5 6 F 0.65691185249314 0.07708281866294 0.62891617118618 18.998 > 5 7 F 0.15691185249314 0.57708281866294 0.62891617118618 18.998 > 5 8 F 0.65691185249314 0.57708281866294 0.62891617118618 18.998 > 5 9 F 0.42291718133706 0.34308814750686 0.87108382881382 18.998 > 9 10 F 0.92291718133706 0.34308814750686 0.87108382881382 18.998 > 9 11 F 0.42291718133706 0.84308814750686 0.87108382881382 18.998 > 9 12 F 0.92291718133706 0.84308814750686 0.87108382881382 18.998 > 9 13 F 0.42291718133706 0.15691185249314 0.62891617118618 18.998 > 13 14 F 0.92291718133706 0.15691185249314 0.62891617118618 18.998 > 13 15 F 0.42291718133706 0.65691185249314 0.62891617118618 18.998 > 13 16 F 0.92291718133706 0.65691185249314 0.62891617118618 18.998 > 13 17 F 0.07708281866294 0.34308814750686 0.62891617118618 18.998 > 17 18 F 0.57708281866294 0.34308814750686 0.62891617118618 18.998 > 17 19 F 0.07708281866294 0.84308814750686 0.62891617118618 18.998 > 17 20 F 0.57708281866294 0.84308814750686 0.62891617118618 18.998 > 17 21 F 0.15691185249314 0.42291718133706 0.87108382881382 18.998 > 21 22 F 0.65691185249314 0.42291718133706 0.87108382881382 18.998 > 21 23 F 0.15691185249314 0.92291718133706 0.87108382881382 18.998 > 21 24 F 0.65691185249314 0.92291718133706 0.87108382881382 18.998 > 21 25 F 0.42291718133706 0.34308814750686 0.12891617118618 18.998 > 25 26 F 0.92291718133706 0.34308814750686 0.12891617118618 18.998 > 25 27 F 0.42291718133706 0.84308814750686 0.12891617118618 18.998 > 25 28 F 0.92291718133706 0.84308814750686 0.12891617118618 18.998 > 25 29 F 0.15691185249314 0.42291718133706 0.12891617118618 18.998 > 29 30 F 0.65691185249314 0.42291718133706 0.12891617118618 18.998 > 29 31 F 0.15691185249314 0.92291718133706 0.12891617118618 18.998 > 29 32 F 0.65691185249314 0.92291718133706 0.12891617118618 18.998 > 29 33 F 0.34308814750686 0.07708281866294 0.12891617118618 18.998 > 33 34 F 0.84308814750686 0.07708281866294 0.12891617118618 18.998 > 33 35 F 0.34308814750686 0.57708281866294 0.12891617118618 18.998 > 33 36 F 0.84308814750686 0.57708281866294 0.12891617118618 18.998 > 33 37 F 0.42291718133706 0.15691185249314 0.37108382881382 18.998 > 37 38 F 0.92291718133706 0.15691185249314 0.37108382881382 18.998 > 37 39 F 0.42291718133706 0.65691185249314 0.37108382881382 18.998 > 37 40 F 0.92291718133706 0.65691185249314 0.37108382881382 18.998 > 37 41 F 0.07708281866294 0.34308814750686 0.37108382881382 18.998 > 41 42 F 0.57708281866294 0.34308814750686 0.37108382881382 18.998 > 41 43 F 0.07708281866294 0.84308814750686 0.37108382881382 18.998 > 41 44 F 0.57708281866294 0.84308814750686 0.37108382881382 18.998 > 41 45 F 0.07708281866294 0.15691185249314 0.12891617118618 18.998 > 45 46 F 0.57708281866294 0.15691185249314 0.12891617118618 18.998 > 45 47 F 0.07708281866294 0.65691185249314 0.12891617118618 18.998 > 45 48 F 0.57708281866294 0.65691185249314 0.12891617118618 18.998 > 45 49 F 0.34308814750686 0.42291718133706 0.37108382881382 18.998 > 49 50 F 0.84308814750686 0.42291718133706 0.37108382881382 18.998 > 49 51 F 0.34308814750686 0.92291718133706 0.37108382881382 18.998 > 49 52 F 0.84308814750686 0.92291718133706 0.37108382881382 18.998 > 49 53 F 0.15691185249314 0.07708281866294 0.37108382881382 18.998 > 53 54 F 0.65691185249314 0.07708281866294 0.37108382881382 18.998 > 53 55 F 0.15691185249314 0.57708281866294 0.37108382881382 18.998 > 53 56 F 0.65691185249314 0.57708281866294 0.37108382881382 18.998 > 53 57 F 0.07708281866294 0.15691185249314 0.87108382881382 18.998 > 57 58 F 0.57708281866294 0.15691185249314 0.87108382881382 18.998 > 57 59 F 0.07708281866294 0.65691185249314 0.87108382881382 18.998 > 57 60 F 0.57708281866294 0.65691185249314 0.87108382881382 18.998 > 57 61 F 0.34308814750686 0.07708281866294 0.87108382881382 18.998 > 61 62 F 0.84308814750686 0.07708281866294 0.87108382881382 18.998 > 61 63 F 0.34308814750686 0.57708281866294 0.87108382881382 18.998 > 61 64 F 0.84308814750686 0.57708281866294 0.87108382881382 18.998 > 61 65 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 65 66 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 65 67 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 65 68 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 65 69 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 69 70 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 69 71 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 69 72 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 69 73 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 73 74 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 73 75 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 73 76 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 73 77 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 77 78 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 77 79 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 77 80 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 77 81 Hg 0.00000000000000 0.00000000000000 0.75000000000000 200.590 > 81 82 Hg 0.50000000000000 0.00000000000000 0.75000000000000 200.590 > 81 83 Hg 0.00000000000000 0.50000000000000 0.75000000000000 200.590 > 81 84 Hg 0.50000000000000 0.50000000000000 0.75000000000000 200.590 > 81 85 Hg 0.00000000000000 0.00000000000000 0.25000000000000 200.590 > 85 86 Hg 0.50000000000000 0.00000000000000 0.25000000000000 200.590 > 85 87 Hg 0.00000000000000 0.50000000000000 0.25000000000000 200.590 > 85 88 Hg 0.50000000000000 0.50000000000000 0.25000000000000 200.590 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0659940 0.0000000 0.0000000 0.0000000 3.0659940 0.0000000 0.0000000 0.0000000 3.5073059 -------------------------- Born effective charges -------------------------- 1 F -1.1227011 0.3350392 -0.7265712 0.2766572 -0.6005832 0.2055926 -0.6470317 0.2866612 -1.0483697 2 F -1.1227011 0.3350392 0.7265712 0.2766572 -0.6005832 -0.2055926 0.6470317 -0.2866612 -1.0483697 3 F -0.6005832 0.2766572 -0.2055926 0.3350392 -1.1227011 0.7265712 -0.2866612 0.6470317 -1.0483697 4 F -0.6005832 -0.2766572 0.2055926 -0.3350392 -1.1227011 0.7265712 0.2866612 0.6470317 -1.0483697 5 F -0.6005832 -0.2766572 -0.2055926 -0.3350392 -1.1227011 -0.7265712 -0.2866612 -0.6470317 -1.0483697 6 F -1.1227011 -0.3350392 -0.7265712 -0.2766572 -0.6005832 -0.2055926 -0.6470317 -0.2866612 -1.0483697 7 F -0.6005832 0.2766572 0.2055926 0.3350392 -1.1227011 -0.7265712 0.2866612 -0.6470317 -1.0483697 8 F -1.1227011 -0.3350392 0.7265712 -0.2766572 -0.6005832 0.2055926 0.6470317 0.2866612 -1.0483697 9 F -1.1227011 -0.3350392 -0.7265712 -0.2766572 -0.6005832 -0.2055926 -0.6470317 -0.2866612 -1.0483697 10 F -0.6005832 -0.2766572 -0.2055926 -0.3350392 -1.1227011 -0.7265712 -0.2866612 -0.6470317 -1.0483697 11 F -0.6005832 -0.2766572 0.2055926 -0.3350392 -1.1227011 0.7265712 0.2866612 0.6470317 -1.0483697 12 F -0.6005832 0.2766572 -0.2055926 0.3350392 -1.1227011 0.7265712 -0.2866612 0.6470317 -1.0483697 13 F -1.1227011 0.3350392 0.7265712 0.2766572 -0.6005832 -0.2055926 0.6470317 -0.2866612 -1.0483697 14 F -1.1227011 0.3350392 -0.7265712 0.2766572 -0.6005832 0.2055926 -0.6470317 0.2866612 -1.0483697 15 F -0.6005832 0.2766572 0.2055926 0.3350392 -1.1227011 -0.7265712 0.2866612 -0.6470317 -1.0483697 16 F -1.1227011 -0.3350392 0.7265712 -0.2766572 -0.6005832 0.2055926 0.6470317 0.2866612 -1.0483697 17 Au 2.5432058 -1.3497807 0.0000000 -0.5162727 1.6373627 0.0000000 0.0000000 0.0000000 2.5450391 18 Au 1.6373627 0.5162727 0.0000000 1.3497807 2.5432058 0.0000000 0.0000000 0.0000000 2.5450391 19 Au 2.5432058 1.3497807 0.0000000 0.5162727 1.6373627 0.0000000 0.0000000 0.0000000 2.5450391 20 Au 1.6373627 -0.5162727 0.0000000 -1.3497807 2.5432058 0.0000000 0.0000000 0.0000000 2.5450391 21 Hg 2.7125691 0.0000000 0.0000000 0.0000000 2.7125691 0.0000000 0.0000000 0.0000000 3.2968793 22 Hg 2.7125691 0.0000000 0.0000000 0.0000000 2.7125691 0.0000000 0.0000000 0.0000000 3.2968793 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yxz) -0.00000003 (yxz) -0.00000003 (yzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 5 ] 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: 0.59, Number of G-points: 297, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 5.841 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.164 ( 0.000 0.000 0.000) 0.000 6.294 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 6.924 ( 0.000 0.000 0.000) 0.000 6.944 ( 0.000 0.000 0.000) 0.000 6.944 ( 0.000 0.000 0.000) 0.000 7.047 ( 0.000 0.000 0.000) 0.000 7.047 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.543 ( 0.000 0.000 0.000) 0.000 7.909 ( 0.000 0.000 0.000) 0.000 7.909 ( 0.000 0.000 0.000) 0.000 8.061 ( 0.000 0.000 0.000) 0.000 8.208 ( 0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 15.626 ( 0.000 0.000 0.000) 0.000 15.626 ( 0.000 0.000 0.000) 0.000 16.235 ( 0.000 0.000 0.000) 0.000 16.235 ( 0.000 0.000 0.000) 0.000 16.670 ( 0.000 0.000 0.000) 0.000 16.670 ( 0.000 0.000 0.000) 0.000 16.677 ( 0.000 0.000 0.000) 0.000 16.712 ( 0.000 0.000 0.000) 0.000 16.739 ( 0.000 0.000 0.000) 0.000 16.770 ( 0.000 0.000 0.000) 0.000 16.885 ( 0.000 0.000 0.000) 0.000 16.974 ( 0.000 0.000 0.000) 0.000 17.051 ( 0.000 0.000 0.000) 0.000 17.521 ( 0.000 0.000 0.000) 0.000 17.521 ( 0.000 0.000 0.000) 0.000 18.703 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 13.558 0.000 0.000) 13.558 0.290 ( 14.707 0.000 0.000) 14.707 0.438 ( 22.368 0.000 0.000) 22.368 1.062 ( 0.152 0.000 0.000) 0.152 1.120 ( 5.278 0.000 0.000) 5.278 1.388 ( 3.750 0.000 0.000) 3.750 1.389 ( 3.575 0.000 0.000) 3.575 1.394 ( 9.063 0.000 0.000) 9.063 1.528 ( 0.197 0.000 0.000) 0.197 1.988 ( -4.239 0.000 0.000) 4.239 2.106 ( 0.446 0.000 0.000) 0.446 2.180 ( -4.344 0.000 0.000) 4.344 2.226 ( 0.290 0.000 0.000) 0.290 2.283 ( 1.454 0.000 0.000) 1.454 2.385 ( -8.200 0.000 0.000) 8.200 2.638 ( -2.532 0.000 0.000) 2.532 2.649 ( 4.789 0.000 0.000) 4.789 2.720 ( -2.957 0.000 0.000) 2.957 2.802 ( -0.386 0.000 0.000) 0.386 2.819 ( 1.028 0.000 0.000) 1.028 3.494 ( -2.111 0.000 0.000) 2.111 3.510 ( -14.333 0.000 0.000) 14.333 4.399 ( 6.072 0.000 0.000) 6.072 4.601 ( 13.364 0.000 0.000) 13.364 4.814 ( 0.258 0.000 0.000) 0.258 4.836 ( 2.337 0.000 0.000) 2.337 5.790 ( -4.931 0.000 0.000) 4.931 5.931 ( -11.889 0.000 0.000) 11.889 5.987 ( -6.537 0.000 0.000) 6.537 6.113 ( -2.327 0.000 0.000) 2.327 6.149 ( -1.619 0.000 0.000) 1.619 6.384 ( 7.285 0.000 0.000) 7.285 6.491 ( -0.871 0.000 0.000) 0.871 6.505 ( -5.697 0.000 0.000) 5.697 6.570 ( 2.487 0.000 0.000) 2.487 6.582 ( -2.884 0.000 0.000) 2.884 6.632 ( 8.811 0.000 0.000) 8.811 6.946 ( 2.172 0.000 0.000) 2.172 6.969 ( 2.346 0.000 0.000) 2.346 7.003 ( 1.836 0.000 0.000) 1.836 7.070 ( 2.154 0.000 0.000) 2.154 7.194 ( 0.416 0.000 0.000) 0.416 7.407 ( -0.701 0.000 0.000) 0.701 7.557 ( 1.456 0.000 0.000) 1.456 7.948 ( 3.892 0.000 0.000) 3.892 7.966 ( 2.559 0.000 0.000) 2.559 8.025 ( -3.611 0.000 0.000) 3.611 8.189 ( -1.959 0.000 0.000) 1.959 8.546 ( 1.117 0.000 0.000) 1.117 8.763 ( -2.713 0.000 0.000) 2.713 15.641 ( 1.552 0.000 0.000) 1.552 15.643 ( 1.711 0.000 0.000) 1.711 16.184 ( -4.633 0.000 0.000) 4.633 16.212 ( -2.353 0.000 0.000) 2.353 16.632 ( -2.948 0.000 0.000) 2.948 16.684 ( 0.771 0.000 0.000) 0.771 16.701 ( -1.144 0.000 0.000) 1.144 16.812 ( 6.886 0.000 0.000) 6.886 16.826 ( 4.733 0.000 0.000) 4.733 16.891 ( 0.608 0.000 0.000) 0.608 16.963 ( -1.112 0.000 0.000) 1.112 17.046 ( -0.482 0.000 0.000) 0.482 17.152 ( 0.104 0.000 0.000) 0.104 17.524 ( 0.265 0.000 0.000) 0.265 18.175 ( 0.066 0.000 0.000) 0.066 18.628 ( -7.618 0.000 0.000) 7.618 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 12.968 0.000 0.000) 12.968 0.557 ( 12.870 0.000 0.000) 12.870 0.850 ( 20.228 0.000 0.000) 20.228 1.082 ( 1.919 0.000 0.000) 1.919 1.243 ( 6.519 0.000 0.000) 6.519 1.483 ( 5.976 0.000 0.000) 5.976 1.484 ( 5.801 0.000 0.000) 5.801 1.546 ( 2.206 0.000 0.000) 2.206 1.600 ( 11.182 0.000 0.000) 11.182 1.876 ( -7.038 0.000 0.000) 7.038 2.074 ( -5.886 0.000 0.000) 5.886 2.122 ( 1.267 0.000 0.000) 1.267 2.225 ( -8.326 0.000 0.000) 8.326 2.227 ( -0.377 0.000 0.000) 0.377 2.329 ( 3.262 0.000 0.000) 3.262 2.569 ( -4.447 0.000 0.000) 4.447 2.640 ( -5.156 0.000 0.000) 5.156 2.718 ( 2.442 0.000 0.000) 2.442 2.793 ( -0.586 0.000 0.000) 0.586 2.831 ( -0.151 0.000 0.000) 0.151 3.196 ( -17.365 0.000 0.000) 17.365 3.443 ( -2.958 0.000 0.000) 2.958 4.562 ( 10.469 0.000 0.000) 10.469 4.829 ( 1.477 0.000 0.000) 1.477 4.885 ( 15.206 0.000 0.000) 15.206 4.899 ( 4.076 0.000 0.000) 4.076 5.668 ( -7.456 0.000 0.000) 7.456 5.675 ( -13.970 0.000 0.000) 13.970 5.857 ( -6.687 0.000 0.000) 6.687 6.055 ( -3.550 0.000 0.000) 3.550 6.099 ( -3.703 0.000 0.000) 3.703 6.364 ( -8.394 0.000 0.000) 8.394 6.467 ( -1.624 0.000 0.000) 1.624 6.520 ( -3.062 0.000 0.000) 3.062 6.534 ( 7.920 0.000 0.000) 7.920 6.636 ( 4.218 0.000 0.000) 4.218 6.798 ( 7.715 0.000 0.000) 7.715 7.002 ( 3.486 0.000 0.000) 3.486 7.022 ( 2.829 0.000 0.000) 2.829 7.044 ( 2.233 0.000 0.000) 2.233 7.117 ( 2.360 0.000 0.000) 2.360 7.204 ( 0.612 0.000 0.000) 0.612 7.388 ( -1.137 0.000 0.000) 1.137 7.601 ( 3.157 0.000 0.000) 3.157 7.927 ( -6.356 0.000 0.000) 6.356 8.036 ( 4.618 0.000 0.000) 4.618 8.046 ( 5.974 0.000 0.000) 5.974 8.133 ( -3.722 0.000 0.000) 3.722 8.570 ( 1.281 0.000 0.000) 1.281 8.688 ( -4.981 0.000 0.000) 4.981 15.685 ( 2.992 0.000 0.000) 2.992 15.685 ( 2.431 0.000 0.000) 2.431 16.085 ( -5.132 0.000 0.000) 5.132 16.148 ( -4.163 0.000 0.000) 4.163 16.572 ( -3.082 0.000 0.000) 3.082 16.679 ( -0.934 0.000 0.000) 0.934 16.706 ( 1.491 0.000 0.000) 1.491 16.907 ( 1.043 0.000 0.000) 1.043 16.931 ( 5.917 0.000 0.000) 5.917 16.933 ( -1.987 0.000 0.000) 1.987 16.978 ( 9.858 0.000 0.000) 9.858 17.033 ( -0.909 0.000 0.000) 0.909 17.154 ( 0.151 0.000 0.000) 0.151 17.525 ( -0.370 0.000 0.000) 0.370 18.176 ( 0.088 0.000 0.000) 0.088 18.426 ( -12.816 0.000 0.000) 12.816 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 10.852 0.000 0.000) 10.852 0.773 ( 9.315 0.000 0.000) 9.315 1.130 ( 2.824 0.000 0.000) 2.824 1.199 ( 15.477 0.000 0.000) 15.477 1.329 ( 1.930 0.000 0.000) 1.930 1.595 ( 5.256 0.000 0.000) 5.256 1.605 ( 6.225 0.000 0.000) 6.225 1.639 ( 7.580 0.000 0.000) 7.580 1.740 ( -6.275 0.000 0.000) 6.275 1.756 ( 2.879 0.000 0.000) 2.879 2.002 ( 0.134 0.000 0.000) 0.134 2.069 ( -7.794 0.000 0.000) 7.794 2.162 ( 3.163 0.000 0.000) 3.163 2.199 ( -2.859 0.000 0.000) 2.859 2.412 ( 5.544 0.000 0.000) 5.544 2.477 ( -4.680 0.000 0.000) 4.680 2.537 ( -4.970 0.000 0.000) 4.970 2.747 ( 0.765 0.000 0.000) 0.765 2.782 ( -0.508 0.000 0.000) 0.508 2.802 ( -2.994 0.000 0.000) 2.994 2.864 ( -16.724 0.000 0.000) 16.724 3.390 ( -2.437 0.000 0.000) 2.437 4.788 ( 12.706 0.000 0.000) 12.706 4.880 ( 3.969 0.000 0.000) 3.969 4.983 ( 4.301 0.000 0.000) 4.301 5.161 ( 12.932 0.000 0.000) 12.932 5.411 ( -13.168 0.000 0.000) 13.168 5.509 ( -9.094 0.000 0.000) 9.094 5.739 ( -5.326 0.000 0.000) 5.326 5.986 ( -3.381 0.000 0.000) 3.381 6.008 ( -5.582 0.000 0.000) 5.582 6.209 ( -7.034 0.000 0.000) 7.034 6.433 ( -1.704 0.000 0.000) 1.704 6.476 ( -1.545 0.000 0.000) 1.545 6.668 ( 5.425 0.000 0.000) 5.425 6.729 ( 5.450 0.000 0.000) 5.450 6.917 ( 4.670 0.000 0.000) 4.670 7.068 ( 2.988 0.000 0.000) 2.988 7.071 ( 2.168 0.000 0.000) 2.168 7.083 ( 1.669 0.000 0.000) 1.669 7.154 ( 1.385 0.000 0.000) 1.385 7.215 ( 0.513 0.000 0.000) 0.513 7.367 ( -0.920 0.000 0.000) 0.920 7.678 ( 4.820 0.000 0.000) 4.820 7.794 ( -7.052 0.000 0.000) 7.052 8.048 ( -5.012 0.000 0.000) 5.012 8.139 ( 5.894 0.000 0.000) 5.894 8.160 ( 5.348 0.000 0.000) 5.348 8.577 ( -6.327 0.000 0.000) 6.327 8.589 ( 0.618 0.000 0.000) 0.618 15.729 ( 2.012 0.000 0.000) 2.012 15.754 ( 4.180 0.000 0.000) 4.180 15.998 ( -3.695 0.000 0.000) 3.695 16.057 ( -5.164 0.000 0.000) 5.164 16.519 ( -2.269 0.000 0.000) 2.269 16.667 ( -0.351 0.000 0.000) 0.351 16.741 ( 2.085 0.000 0.000) 2.085 16.889 ( -2.498 0.000 0.000) 2.498 16.930 ( 1.280 0.000 0.000) 1.280 17.012 ( -1.210 0.000 0.000) 1.210 17.042 ( 5.376 0.000 0.000) 5.376 17.157 ( 0.126 0.000 0.000) 0.126 17.179 ( 10.770 0.000 0.000) 10.770 17.508 ( -1.279 0.000 0.000) 1.279 18.160 ( -14.125 0.000 0.000) 14.125 18.178 ( 0.065 0.000 0.000) 0.065 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 3.614 0.000 0.000) 3.614 0.911 ( 4.853 0.000 0.000) 4.853 1.177 ( 1.555 0.000 0.000) 1.555 1.338 ( -0.215 0.000 0.000) 0.215 1.415 ( 6.110 0.000 0.000) 6.110 1.613 ( -2.428 0.000 0.000) 2.428 1.700 ( 3.002 0.000 0.000) 3.002 1.717 ( 2.933 0.000 0.000) 2.933 1.738 ( -1.868 0.000 0.000) 1.868 1.795 ( 6.630 0.000 0.000) 6.630 1.941 ( -4.667 0.000 0.000) 4.667 2.049 ( 2.202 0.000 0.000) 2.202 2.119 ( -4.393 0.000 0.000) 4.393 2.243 ( 4.294 0.000 0.000) 4.294 2.421 ( 0.315 0.000 0.000) 0.315 2.470 ( -1.765 0.000 0.000) 1.765 2.534 ( 6.103 0.000 0.000) 6.103 2.573 ( -12.532 0.000 0.000) 12.532 2.720 ( -4.820 0.000 0.000) 4.820 2.754 ( 0.084 0.000 0.000) 0.084 2.775 ( -0.199 0.000 0.000) 0.199 3.356 ( -0.932 0.000 0.000) 0.932 4.984 ( 6.602 0.000 0.000) 6.602 5.030 ( 11.311 0.000 0.000) 11.311 5.048 ( 2.007 0.000 0.000) 2.007 5.183 ( -9.985 0.000 0.000) 9.985 5.321 ( -9.725 0.000 0.000) 9.725 5.355 ( 6.215 0.000 0.000) 6.215 5.663 ( -2.222 0.000 0.000) 2.222 5.907 ( -3.774 0.000 0.000) 3.774 5.935 ( -1.518 0.000 0.000) 1.518 6.114 ( -2.552 0.000 0.000) 2.552 6.410 ( -0.606 0.000 0.000) 0.606 6.457 ( -0.485 0.000 0.000) 0.485 6.736 ( 1.750 0.000 0.000) 1.750 6.820 ( 2.967 0.000 0.000) 2.967 6.977 ( 1.584 0.000 0.000) 1.584 7.101 ( 0.835 0.000 0.000) 0.835 7.105 ( 0.612 0.000 0.000) 0.612 7.108 ( 1.065 0.000 0.000) 1.065 7.170 ( 0.391 0.000 0.000) 0.391 7.222 ( 0.197 0.000 0.000) 0.197 7.357 ( -0.136 0.000 0.000) 0.136 7.683 ( -3.604 0.000 0.000) 3.604 7.774 ( 4.374 0.000 0.000) 4.374 7.951 ( -4.351 0.000 0.000) 4.351 8.236 ( 2.190 0.000 0.000) 2.190 8.250 ( 4.900 0.000 0.000) 4.900 8.459 ( -5.098 0.000 0.000) 5.098 8.595 ( 0.063 0.000 0.000) 0.063 15.758 ( 0.805 0.000 0.000) 0.805 15.841 ( 4.570 0.000 0.000) 4.570 15.948 ( -1.377 0.000 0.000) 1.377 15.957 ( -4.949 0.000 0.000) 4.949 16.489 ( -0.812 0.000 0.000) 0.812 16.663 ( -0.066 0.000 0.000) 0.066 16.784 ( 2.311 0.000 0.000) 2.311 16.840 ( -2.469 0.000 0.000) 2.469 16.954 ( 1.183 0.000 0.000) 1.183 16.988 ( -1.165 0.000 0.000) 1.165 17.122 ( 2.413 0.000 0.000) 2.413 17.159 ( 0.049 0.000 0.000) 0.049 17.366 ( 7.132 0.000 0.000) 7.132 17.484 ( -0.920 0.000 0.000) 0.920 17.924 ( -8.566 0.000 0.000) 8.566 18.178 ( 0.022 0.000 0.000) 0.022 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 9.503 9.503 0.000) 13.439 0.402 ( 9.802 9.802 0.000) 13.862 0.609 ( 15.237 15.237 0.000) 21.548 1.013 ( -1.017 -1.017 0.000) 1.439 1.237 ( 7.209 7.209 0.000) 10.194 1.374 ( 0.906 0.906 0.000) 1.282 1.454 ( 6.444 6.444 0.000) 9.113 1.465 ( 5.445 5.445 0.000) 7.700 1.526 ( -0.146 -0.146 0.000) 0.207 1.936 ( -4.627 -4.627 0.000) 6.543 2.110 ( 0.090 0.090 0.000) 0.128 2.126 ( -4.011 -4.011 0.000) 5.673 2.264 ( 1.835 1.835 0.000) 2.596 2.284 ( 0.708 0.708 0.000) 1.001 2.334 ( -5.531 -5.531 0.000) 7.822 2.562 ( -4.527 -4.527 0.000) 6.403 2.693 ( -2.811 -2.811 0.000) 3.975 2.719 ( 4.649 4.649 0.000) 6.574 2.778 ( -1.426 -1.426 0.000) 2.017 2.845 ( 1.531 1.531 0.000) 2.165 3.293 ( -8.975 -8.975 0.000) 12.692 3.596 ( -3.612 -3.612 0.000) 5.108 4.446 ( 4.790 4.790 0.000) 6.774 4.695 ( 10.316 10.316 0.000) 14.589 4.836 ( 1.488 1.488 0.000) 2.104 4.843 ( 1.508 1.508 0.000) 2.132 5.747 ( -4.281 -4.281 0.000) 6.054 5.859 ( -7.761 -7.761 0.000) 10.975 5.934 ( -4.153 -4.153 0.000) 5.873 6.108 ( -1.334 -1.334 0.000) 1.887 6.136 ( -1.430 -1.430 0.000) 2.022 6.421 ( 3.881 3.881 0.000) 5.488 6.454 ( -5.029 -5.029 0.000) 7.112 6.493 ( 0.069 0.069 0.000) 0.097 6.562 ( -1.852 -1.852 0.000) 2.620 6.578 ( 1.602 1.602 0.000) 2.265 6.715 ( 6.733 6.733 0.000) 9.522 6.963 ( 0.192 0.192 0.000) 0.271 6.965 ( 1.843 1.843 0.000) 2.607 6.997 ( 0.401 0.401 0.000) 0.567 7.098 ( 2.325 2.325 0.000) 3.288 7.220 ( 1.438 1.438 0.000) 2.033 7.400 ( -0.614 -0.614 0.000) 0.868 7.570 ( 1.331 1.331 0.000) 1.882 7.968 ( 2.889 2.889 0.000) 4.086 7.992 ( -3.439 -3.439 0.000) 4.864 8.007 ( 2.974 2.974 0.000) 4.205 8.171 ( -1.792 -1.792 0.000) 2.534 8.534 ( -0.221 -0.221 0.000) 0.313 8.751 ( -1.895 -1.895 0.000) 2.681 15.643 ( 0.879 0.879 0.000) 1.243 15.670 ( 2.086 2.086 0.000) 2.950 16.116 ( -4.734 -4.734 0.000) 6.694 16.232 ( -0.056 -0.056 0.000) 0.080 16.615 ( -2.022 -2.022 0.000) 2.859 16.700 ( 0.288 0.288 0.000) 0.407 16.754 ( 2.409 2.409 0.000) 3.407 16.781 ( 0.289 0.289 0.000) 0.409 16.841 ( 2.765 2.765 0.000) 3.911 16.896 ( 0.514 0.514 0.000) 0.727 16.956 ( -0.747 -0.747 0.000) 1.057 17.060 ( 1.530 1.530 0.000) 2.164 17.144 ( -0.383 -0.383 0.000) 0.542 17.504 ( -1.110 -1.110 0.000) 1.570 18.204 ( 1.453 1.453 0.000) 2.055 18.556 ( -7.274 -7.274 0.000) 10.288 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 11.832 5.898 0.000) 13.221 0.609 ( 10.948 5.069 0.000) 12.064 0.933 ( 17.054 8.390 0.000) 19.005 1.038 ( 3.255 -1.712 0.000) 3.677 1.348 ( 3.923 7.427 0.000) 8.399 1.419 ( 3.624 -1.904 0.000) 4.094 1.528 ( 0.637 -1.714 0.000) 1.829 1.587 ( 6.852 6.015 0.000) 9.118 1.625 ( 10.093 2.565 0.000) 10.414 1.827 ( -6.327 -4.753 0.000) 7.913 2.048 ( -3.491 -1.981 0.000) 4.014 2.103 ( -1.124 -1.601 0.000) 1.956 2.204 ( -6.800 -2.971 0.000) 7.420 2.265 ( -0.745 3.384 0.000) 3.465 2.333 ( 3.503 0.445 0.000) 3.532 2.481 ( -4.035 -5.524 0.000) 6.841 2.617 ( -4.825 -2.466 0.000) 5.418 2.753 ( -1.204 -2.383 0.000) 2.670 2.794 ( 2.591 4.226 0.000) 4.957 2.865 ( 0.314 1.932 0.000) 1.957 3.099 ( -11.651 -5.957 0.000) 13.085 3.479 ( -6.293 0.192 0.000) 6.296 4.579 ( 8.828 1.945 0.000) 9.040 4.858 ( 1.599 2.876 0.000) 3.291 4.907 ( 4.301 0.857 0.000) 4.386 4.941 ( 13.805 5.811 0.000) 14.979 5.640 ( -6.545 -2.781 0.000) 7.111 5.662 ( -11.721 -1.681 0.000) 11.841 5.849 ( -4.563 -0.587 0.000) 4.601 6.056 ( -3.871 -0.559 0.000) 3.911 6.097 ( -2.550 0.116 0.000) 2.553 6.330 ( -7.242 -3.252 0.000) 7.938 6.486 ( -0.918 1.795 0.000) 2.017 6.522 ( 6.156 -0.719 0.000) 6.198 6.523 ( -1.859 0.262 0.000) 1.878 6.631 ( 3.700 -0.060 0.000) 3.701 6.845 ( 6.172 4.094 0.000) 7.406 6.984 ( 1.656 -2.812 0.000) 3.263 7.011 ( 2.780 0.767 0.000) 2.884 7.018 ( 1.663 -1.618 0.000) 2.320 7.142 ( 1.988 1.851 0.000) 2.717 7.241 ( 0.857 2.605 0.000) 2.742 7.385 ( -0.962 -0.347 0.000) 1.022 7.608 ( 2.557 0.597 0.000) 2.626 7.900 ( -5.724 -2.632 0.000) 6.300 8.048 ( 4.969 1.805 0.000) 5.286 8.077 ( 4.374 2.303 0.000) 4.943 8.121 ( -3.393 -1.302 0.000) 3.634 8.537 ( 0.156 -2.431 0.000) 2.436 8.691 ( -4.063 -0.500 0.000) 4.094 15.674 ( 2.219 0.081 0.000) 2.221 15.718 ( 2.698 2.097 0.000) 3.417 16.023 ( -4.705 -4.213 0.000) 6.316 16.202 ( -2.846 3.258 0.000) 4.326 16.564 ( -2.941 -1.224 0.000) 3.186 16.702 ( -0.722 2.302 0.000) 2.413 16.730 ( 0.015 2.346 0.000) 2.346 16.878 ( 3.861 -3.469 0.000) 5.190 16.895 ( 1.723 -3.172 0.000) 3.610 16.915 ( 1.994 -1.155 0.000) 2.305 16.947 ( 1.188 -0.011 0.000) 1.188 17.115 ( 4.555 5.304 0.000) 6.991 17.140 ( -0.060 -1.157 0.000) 1.158 17.483 ( -1.323 -3.384 0.000) 3.633 18.220 ( 0.400 3.351 0.000) 3.374 18.363 ( -12.263 -6.380 0.000) 13.823 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 8.436 2.669 0.000) 8.848 0.812 ( 11.296 5.212 0.000) 12.441 1.120 ( 4.924 -0.020 0.000) 4.925 1.221 ( 11.679 2.538 0.000) 11.952 1.380 ( -0.393 4.211 0.000) 4.229 1.499 ( 4.126 -4.305 0.000) 5.963 1.546 ( 0.472 -6.734 0.000) 6.751 1.688 ( -0.532 0.996 0.000) 1.130 1.745 ( 2.613 2.496 0.000) 3.614 1.803 ( 8.203 2.012 0.000) 8.446 2.019 ( 0.774 1.144 0.000) 1.381 2.027 ( -6.224 -3.489 0.000) 7.135 2.136 ( -0.305 -3.527 0.000) 3.541 2.231 ( -3.269 3.668 0.000) 4.913 2.410 ( -3.028 -3.830 0.000) 4.883 2.413 ( 4.714 0.195 0.000) 4.718 2.524 ( -4.228 -1.643 0.000) 4.536 2.733 ( -0.770 -2.079 0.000) 2.217 2.767 ( -8.687 -3.628 0.000) 9.415 2.852 ( -1.724 2.496 0.000) 3.033 2.906 ( -4.336 7.956 0.000) 9.061 3.382 ( -3.790 -1.378 0.000) 4.032 4.774 ( 11.122 -1.119 0.000) 11.178 4.904 ( 3.262 2.365 0.000) 4.029 4.996 ( 4.691 1.318 0.000) 4.872 5.187 ( 10.659 1.920 0.000) 10.831 5.434 ( -11.544 2.325 0.000) 11.775 5.506 ( -6.828 0.076 0.000) 6.829 5.765 ( -3.960 2.642 0.000) 4.761 5.969 ( -4.984 -1.292 0.000) 5.149 6.036 ( -3.748 2.506 0.000) 4.508 6.204 ( -5.192 -0.500 0.000) 5.216 6.461 ( -1.379 2.788 0.000) 3.110 6.497 ( -0.978 2.069 0.000) 2.289 6.637 ( 5.268 -2.778 0.000) 5.956 6.715 ( 4.906 -1.295 0.000) 5.074 6.938 ( 3.408 1.831 0.000) 3.869 7.017 ( 1.665 -4.264 0.000) 4.578 7.052 ( 1.650 -2.537 0.000) 3.027 7.062 ( 2.241 -0.698 0.000) 2.347 7.170 ( 0.938 1.116 0.000) 1.458 7.254 ( 0.514 2.821 0.000) 2.868 7.367 ( -0.821 -0.050 0.000) 0.823 7.655 ( 1.354 -2.753 0.000) 3.068 7.797 ( -3.599 0.716 0.000) 3.669 8.044 ( -4.502 -0.493 0.000) 4.529 8.147 ( 5.235 0.887 0.000) 5.310 8.169 ( 4.853 0.869 0.000) 4.930 8.518 ( -2.890 -3.630 0.000) 4.640 8.617 ( -2.796 0.458 0.000) 2.833 15.723 ( 2.679 -0.385 0.000) 2.706 15.770 ( 2.708 1.349 0.000) 3.026 15.941 ( -3.686 -3.374 0.000) 4.997 16.134 ( -3.843 5.404 0.000) 6.631 16.513 ( -2.154 -0.634 0.000) 2.246 16.683 ( -0.863 1.546 0.000) 1.771 16.752 ( 1.726 0.958 0.000) 1.974 16.877 ( -1.888 -1.003 0.000) 2.138 16.911 ( 0.493 -3.037 0.000) 3.077 16.952 ( 1.343 -3.293 0.000) 3.556 17.035 ( 5.639 -0.921 0.000) 5.714 17.140 ( 0.115 -1.550 0.000) 1.554 17.238 ( 7.977 4.542 0.000) 9.179 17.449 ( -2.182 -5.218 0.000) 5.656 18.108 ( -13.548 -5.237 0.000) 14.524 18.224 ( 0.094 3.944 0.000) 3.945 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.326 1.741 0.000) 3.754 0.991 ( 6.059 7.413 0.000) 9.575 1.207 ( 3.308 2.908 0.000) 4.405 1.337 ( 0.861 -6.397 0.000) 6.455 1.354 ( -1.532 1.727 0.000) 2.309 1.533 ( -1.121 -10.951 0.000) 11.008 1.563 ( 2.554 -6.886 0.000) 7.345 1.668 ( -0.119 3.251 0.000) 3.253 1.834 ( 3.743 5.632 0.000) 6.762 1.926 ( -3.557 -1.298 0.000) 3.786 1.958 ( 7.944 2.024 0.000) 8.198 2.049 ( 1.279 1.979 0.000) 2.357 2.131 ( -6.726 3.817 0.000) 7.734 2.154 ( 1.399 -7.940 0.000) 8.063 2.391 ( 2.058 -1.666 0.000) 2.648 2.458 ( -0.921 -0.886 0.000) 1.278 2.511 ( 2.836 -2.513 0.000) 3.789 2.544 ( -10.894 -2.745 0.000) 11.234 2.727 ( 0.177 1.593 0.000) 1.603 2.807 ( -2.255 2.361 0.000) 3.265 2.886 ( -0.039 11.049 0.000) 11.049 3.333 ( -1.288 -2.449 0.000) 2.768 4.973 ( 2.990 0.012 0.000) 2.990 4.983 ( 9.254 -4.032 0.000) 10.094 5.080 ( 4.098 1.148 0.000) 4.256 5.237 ( -8.133 6.509 0.000) 10.417 5.253 ( -4.574 -4.859 0.000) 6.673 5.458 ( 2.633 7.405 0.000) 7.859 5.708 ( -1.690 4.491 0.000) 4.798 5.878 ( -3.620 -1.957 0.000) 4.115 5.973 ( -1.982 3.538 0.000) 4.056 6.142 ( -1.446 2.259 0.000) 2.683 6.442 ( -0.528 3.231 0.000) 3.274 6.483 ( -0.374 2.721 0.000) 2.746 6.708 ( 1.931 -2.759 0.000) 3.368 6.799 ( 2.822 -2.141 0.000) 3.542 6.980 ( 1.067 0.169 0.000) 1.080 7.042 ( 0.725 -4.819 0.000) 4.873 7.075 ( 0.634 -2.689 0.000) 2.763 7.089 ( 0.597 -1.845 0.000) 1.939 7.180 ( 0.226 0.651 0.000) 0.689 7.261 ( 0.168 2.731 0.000) 2.736 7.356 ( -0.297 -0.198 0.000) 0.356 7.629 ( -2.156 -4.844 0.000) 5.302 7.806 ( 2.721 2.720 0.000) 3.847 7.958 ( -3.703 0.601 0.000) 3.752 8.228 ( 2.248 -0.766 0.000) 2.375 8.260 ( 4.353 0.844 0.000) 4.434 8.434 ( -4.486 -2.444 0.000) 5.108 8.590 ( -0.478 -0.603 0.000) 0.769 15.766 ( 1.378 0.650 0.000) 1.524 15.818 ( 2.017 -2.324 0.000) 3.077 15.884 ( -2.081 -1.536 0.000) 2.586 16.071 ( -2.124 6.878 0.000) 7.199 16.485 ( -0.758 -0.319 0.000) 0.822 16.672 ( -0.279 0.571 0.000) 0.635 16.790 ( 2.176 0.524 0.000) 2.238 16.835 ( -2.300 -0.218 0.000) 2.311 16.918 ( 0.172 -3.961 0.000) 3.965 16.968 ( 0.334 -1.549 0.000) 1.585 17.116 ( 1.976 -0.629 0.000) 2.073 17.149 ( 0.964 -0.982 0.000) 1.376 17.391 ( 6.293 2.249 0.000) 6.683 17.408 ( -1.569 -6.974 0.000) 7.149 17.881 ( -8.323 -4.327 0.000) 9.381 18.225 ( 0.012 4.067 0.000) 4.067 ======================= Grid point 20 (10/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 8.377 8.377 0.000) 11.847 0.732 ( 7.223 7.223 0.000) 10.215 1.055 ( 3.463 3.463 0.000) 4.898 1.135 ( 11.004 11.004 0.000) 15.561 1.417 ( 1.926 1.926 0.000) 2.724 1.453 ( 2.483 2.483 0.000) 3.511 1.483 ( -2.648 -2.648 0.000) 3.745 1.698 ( 1.490 1.490 0.000) 2.107 1.703 ( 5.437 5.437 0.000) 7.689 1.723 ( -1.542 -1.542 0.000) 2.181 2.021 ( -0.550 -0.550 0.000) 0.778 2.062 ( -3.071 -3.071 0.000) 4.344 2.107 ( -6.006 -6.006 0.000) 8.494 2.326 ( 0.813 0.813 0.000) 1.150 2.358 ( 3.785 3.785 0.000) 5.353 2.405 ( -2.516 -2.516 0.000) 3.558 2.549 ( -4.220 -4.220 0.000) 5.967 2.720 ( -0.982 -0.982 0.000) 1.389 2.800 ( -4.212 -4.212 0.000) 5.956 2.890 ( 0.630 0.630 0.000) 0.890 3.049 ( 0.795 0.795 0.000) 1.124 3.422 ( -5.121 -5.121 0.000) 7.242 4.643 ( 4.748 4.748 0.000) 6.715 4.920 ( 2.305 2.305 0.000) 3.260 4.944 ( 3.862 3.862 0.000) 5.461 5.086 ( 8.086 8.086 0.000) 11.435 5.574 ( -3.559 -3.559 0.000) 5.034 5.600 ( -4.662 -4.662 0.000) 6.593 5.841 ( -0.251 -0.251 0.000) 0.355 6.018 ( -3.192 -3.192 0.000) 4.515 6.105 ( 0.349 0.349 0.000) 0.494 6.254 ( -4.257 -4.257 0.000) 6.020 6.523 ( 1.562 1.562 0.000) 2.209 6.528 ( 0.389 0.389 0.000) 0.550 6.528 ( 1.657 1.657 0.000) 2.343 6.643 ( 1.435 1.435 0.000) 2.030 6.926 ( 3.715 3.715 0.000) 5.254 6.944 ( -1.127 -1.127 0.000) 1.594 6.997 ( -0.450 -0.450 0.000) 0.636 7.026 ( 0.749 0.749 0.000) 1.060 7.172 ( 1.138 1.138 0.000) 1.609 7.281 ( 1.486 1.486 0.000) 2.101 7.376 ( -0.516 -0.516 0.000) 0.730 7.612 ( -0.611 -0.611 0.000) 0.864 7.843 ( -2.581 -2.581 0.000) 3.650 8.084 ( -2.457 -2.457 0.000) 3.475 8.104 ( 3.732 3.732 0.000) 5.278 8.124 ( 2.589 2.589 0.000) 3.662 8.496 ( -1.918 -1.918 0.000) 2.712 8.658 ( -2.652 -2.652 0.000) 3.751 15.687 ( 1.246 1.246 0.000) 1.762 15.761 ( 2.329 2.329 0.000) 3.294 15.946 ( -3.635 -3.635 0.000) 5.140 16.246 ( 1.026 1.026 0.000) 1.451 16.531 ( -1.881 -1.881 0.000) 2.660 16.741 ( 1.621 1.621 0.000) 2.292 16.760 ( -1.651 -1.651 0.000) 2.335 16.833 ( -2.239 -2.239 0.000) 3.166 16.850 ( 2.276 2.276 0.000) 3.218 16.914 ( 0.247 0.247 0.000) 0.350 16.943 ( 0.309 0.309 0.000) 0.437 17.120 ( -0.831 -0.831 0.000) 1.175 17.217 ( 5.365 5.365 0.000) 7.587 17.416 ( -3.591 -3.591 0.000) 5.078 18.194 ( -10.768 -10.768 0.000) 15.228 18.273 ( 1.959 1.959 0.000) 2.771 ======================= Grid point 21 (11/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 6.684 4.452 0.000) 8.030 0.902 ( 9.998 3.519 0.000) 10.599 1.154 ( 6.288 3.626 0.000) 7.259 1.284 ( 3.396 2.161 0.000) 4.025 1.411 ( -3.715 -5.669 0.000) 6.778 1.464 ( -1.814 2.683 0.000) 3.239 1.471 ( 0.538 3.066 0.000) 3.113 1.647 ( 2.354 -3.291 0.000) 4.047 1.812 ( 4.172 2.147 0.000) 4.692 1.814 ( 5.532 -0.485 0.000) 5.554 1.968 ( -4.727 -1.885 0.000) 5.089 2.026 ( 0.892 -0.255 0.000) 0.928 2.033 ( -2.329 -5.916 0.000) 6.358 2.307 ( -2.355 1.353 0.000) 2.716 2.371 ( -1.141 -0.720 0.000) 1.349 2.444 ( 3.955 4.634 0.000) 6.093 2.476 ( -2.856 -2.752 0.000) 3.967 2.662 ( -9.284 -6.220 0.000) 11.175 2.721 ( 1.382 0.690 0.000) 1.545 2.887 ( -1.061 1.134 0.000) 1.553 3.084 ( 2.000 9.138 0.000) 9.354 3.323 ( -4.476 -4.535 0.000) 6.371 4.759 ( 7.213 -0.136 0.000) 7.214 4.958 ( 2.031 2.882 0.000) 3.526 5.027 ( 3.888 1.586 0.000) 4.199 5.191 ( 1.099 -2.329 0.000) 2.575 5.499 ( -5.178 4.486 0.000) 6.851 5.539 ( 1.209 3.824 0.000) 4.011 5.835 ( -0.490 4.343 0.000) 4.370 5.942 ( -4.593 -1.513 0.000) 4.836 6.096 ( -1.543 3.523 0.000) 3.846 6.192 ( -1.564 -0.673 0.000) 1.702 6.527 ( -0.127 3.668 0.000) 3.671 6.550 ( 0.784 3.272 0.000) 3.365 6.582 ( 3.499 -2.559 0.000) 4.335 6.686 ( 2.886 -1.567 0.000) 3.284 6.936 ( 0.134 -3.806 0.000) 3.808 6.973 ( 1.113 1.540 0.000) 1.899 7.001 ( 0.626 -2.630 0.000) 2.704 7.039 ( 0.559 -1.654 0.000) 1.746 7.185 ( 0.300 0.407 0.000) 0.506 7.300 ( 0.539 1.766 0.000) 1.847 7.364 ( -0.751 -0.210 0.000) 0.780 7.570 ( -3.375 -5.678 0.000) 6.605 7.828 ( 1.072 2.315 0.000) 2.551 8.029 ( -3.189 -1.035 0.000) 3.353 8.169 ( 2.645 1.097 0.000) 2.863 8.189 ( 4.363 1.307 0.000) 4.555 8.451 ( -3.075 -3.224 0.000) 4.455 8.604 ( -2.544 -1.524 0.000) 2.965 15.718 ( 1.796 -0.177 0.000) 1.805 15.801 ( 1.493 1.766 0.000) 2.313 15.889 ( -2.123 -2.049 0.000) 2.951 16.241 ( -1.294 5.402 0.000) 5.555 16.500 ( -1.224 -0.551 0.000) 1.342 16.704 ( -2.740 -0.280 0.000) 2.754 16.774 ( 1.675 1.484 0.000) 2.238 16.814 ( 0.011 -5.431 0.000) 5.431 16.872 ( -0.857 1.180 0.000) 1.458 16.921 ( 0.424 -1.221 0.000) 1.293 17.002 ( 5.524 -2.375 0.000) 6.013 17.108 ( -0.404 -1.545 0.000) 1.597 17.324 ( 5.889 4.235 0.000) 7.254 17.342 ( -4.175 -5.483 0.000) 6.891 17.970 ( -11.874 -8.702 0.000) 14.721 18.297 ( 0.718 3.232 0.000) 3.311 ======================= Grid point 22 (12/45) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 3.125 3.690 0.000) 4.835 1.092 ( 9.176 -2.126 0.000) 9.419 1.258 ( -5.546 1.602 0.000) 5.773 1.276 ( 5.782 3.860 0.000) 6.952 1.349 ( -2.248 -7.532 0.000) 7.861 1.403 ( -3.965 2.938 0.000) 4.935 1.452 ( -0.213 -2.859 0.000) 2.867 1.716 ( 0.916 1.165 0.000) 1.482 1.875 ( 2.992 -1.228 0.000) 3.234 1.898 ( 2.711 -5.039 0.000) 5.722 1.941 ( 1.119 2.341 0.000) 2.595 2.003 ( -0.765 -5.961 0.000) 6.010 2.044 ( 0.695 -1.558 0.000) 1.706 2.253 ( -2.264 2.305 0.000) 3.231 2.368 ( 1.307 -0.755 0.000) 1.510 2.441 ( -0.719 -1.023 0.000) 1.251 2.481 ( -8.026 -3.503 0.000) 8.757 2.493 ( 1.027 3.985 0.000) 4.115 2.774 ( 3.629 2.761 0.000) 4.559 2.849 ( -2.808 1.875 0.000) 3.377 3.113 ( 0.853 11.705 0.000) 11.736 3.262 ( -1.699 -4.687 0.000) 4.986 4.902 ( 6.476 -4.015 0.000) 7.620 4.993 ( 1.311 1.925 0.000) 2.329 5.075 ( 1.075 -1.214 0.000) 1.621 5.133 ( -4.916 -7.509 0.000) 8.975 5.425 ( -2.120 12.227 0.000) 12.409 5.608 ( 3.920 7.729 0.000) 8.666 5.825 ( -0.364 7.328 0.000) 7.337 5.854 ( -3.695 -0.374 0.000) 3.714 6.063 ( -1.150 5.478 0.000) 5.597 6.184 ( 0.108 1.973 0.000) 1.976 6.524 ( -0.117 5.017 0.000) 5.018 6.557 ( 0.122 4.766 0.000) 4.768 6.639 ( 1.854 -4.146 0.000) 4.542 6.740 ( 2.032 -3.936 0.000) 4.430 6.942 ( 0.238 -5.252 0.000) 5.258 6.979 ( -0.072 -0.392 0.000) 0.399 7.013 ( 0.441 -3.661 0.000) 3.688 7.042 ( -0.203 -2.883 0.000) 2.890 7.187 ( 0.009 0.038 0.000) 0.039 7.305 ( 0.088 1.738 0.000) 1.740 7.348 ( -0.715 -0.581 0.000) 0.921 7.516 ( -1.626 -6.517 0.000) 6.717 7.866 ( 2.112 3.233 0.000) 3.862 7.969 ( -2.548 0.472 0.000) 2.591 8.209 ( 1.253 -1.102 0.000) 1.669 8.276 ( 4.388 0.500 0.000) 4.417 8.377 ( -4.297 -3.072 0.000) 5.282 8.571 ( -0.847 -1.276 0.000) 1.532 15.750 ( 1.271 -2.212 0.000) 2.551 15.807 ( -0.629 1.454 0.000) 1.584 15.873 ( 0.142 -0.168 0.000) 0.220 16.213 ( -1.041 7.821 0.000) 7.889 16.485 ( -0.369 0.518 0.000) 0.636 16.667 ( -1.048 -1.422 0.000) 1.766 16.807 ( 1.782 1.234 0.000) 2.168 16.820 ( 0.322 -5.665 0.000) 5.674 16.843 ( -1.783 1.324 0.000) 2.221 16.928 ( 0.266 -2.717 0.000) 2.730 17.096 ( 1.039 -1.369 0.000) 1.718 17.119 ( 3.799 -2.481 0.000) 4.537 17.258 ( -4.143 -7.595 0.000) 8.652 17.437 ( 4.964 2.320 0.000) 5.479 17.769 ( -7.544 -6.829 0.000) 10.176 18.305 ( 0.159 3.769 0.000) 3.773 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 1.616 1.616 0.000) 2.286 0.964 ( 5.048 5.048 0.000) 7.139 1.250 ( 5.897 5.897 0.000) 8.339 1.276 ( -1.777 -1.777 0.000) 2.514 1.303 ( -5.046 -5.046 0.000) 7.137 1.498 ( 0.131 0.131 0.000) 0.186 1.554 ( -0.182 -0.182 0.000) 0.258 1.658 ( 8.406 8.406 0.000) 11.888 1.792 ( -3.242 -3.242 0.000) 4.585 1.801 ( -0.526 -0.526 0.000) 0.744 1.925 ( -2.994 -2.994 0.000) 4.235 1.991 ( 1.426 1.426 0.000) 2.016 2.019 ( -0.330 -0.330 0.000) 0.466 2.264 ( -4.094 -4.094 0.000) 5.789 2.363 ( -0.376 -0.376 0.000) 0.532 2.437 ( -1.232 -1.232 0.000) 1.743 2.536 ( -6.908 -6.908 0.000) 9.770 2.569 ( 6.057 6.057 0.000) 8.566 2.754 ( 2.819 2.819 0.000) 3.986 2.896 ( -0.180 -0.180 0.000) 0.255 3.230 ( -4.512 -4.512 0.000) 6.381 3.235 ( 6.242 6.242 0.000) 8.828 4.777 ( 2.073 2.073 0.000) 2.932 5.007 ( 2.097 2.097 0.000) 2.965 5.047 ( 0.391 0.391 0.000) 0.553 5.103 ( -6.148 -6.148 0.000) 8.695 5.598 ( 5.300 5.300 0.000) 7.495 5.638 ( 5.792 5.792 0.000) 8.191 5.908 ( -2.160 -2.160 0.000) 3.054 5.918 ( 3.913 3.913 0.000) 5.534 6.158 ( 2.127 2.127 0.000) 3.007 6.185 ( 0.591 0.591 0.000) 0.836 6.551 ( -0.463 -0.463 0.000) 0.654 6.589 ( 2.610 2.610 0.000) 3.691 6.614 ( 3.098 3.098 0.000) 4.381 6.661 ( -1.007 -1.007 0.000) 1.424 6.877 ( -2.285 -2.285 0.000) 3.231 6.958 ( -1.657 -1.657 0.000) 2.343 6.988 ( -0.397 -0.397 0.000) 0.561 7.003 ( -1.650 -1.650 0.000) 2.334 7.187 ( -0.146 -0.146 0.000) 0.207 7.322 ( 0.600 0.600 0.000) 0.849 7.357 ( -0.704 -0.704 0.000) 0.995 7.459 ( -5.151 -5.151 0.000) 7.284 7.877 ( 2.637 2.637 0.000) 3.729 8.005 ( -1.455 -1.455 0.000) 2.057 8.183 ( 0.419 0.419 0.000) 0.592 8.223 ( 1.992 1.992 0.000) 2.817 8.392 ( -2.990 -2.990 0.000) 4.229 8.570 ( -1.724 -1.724 0.000) 2.437 15.715 ( -0.104 -0.104 0.000) 0.148 15.833 ( 1.334 1.334 0.000) 1.886 15.863 ( -0.471 -0.471 0.000) 0.666 16.330 ( 3.527 3.527 0.000) 4.988 16.498 ( 0.334 0.334 0.000) 0.472 16.670 ( -2.595 -2.595 0.000) 3.669 16.732 ( -2.578 -2.578 0.000) 3.646 16.801 ( 0.995 0.995 0.000) 1.407 16.892 ( -1.789 -1.789 0.000) 2.530 16.915 ( 1.168 1.168 0.000) 1.652 16.966 ( 0.605 0.605 0.000) 0.856 17.085 ( -0.919 -0.919 0.000) 1.300 17.242 ( -4.914 -4.914 0.000) 6.949 17.401 ( 3.860 3.860 0.000) 5.459 17.793 ( -9.212 -9.212 0.000) 13.028 18.343 ( 1.569 1.569 0.000) 2.219 ======================= Grid point 31 (14/45) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.564 -7.241 0.000) 7.263 1.049 ( 3.146 4.124 0.000) 5.187 1.222 ( -2.850 -4.786 0.000) 5.571 1.244 ( -1.127 -3.754 0.000) 3.920 1.367 ( 5.748 4.672 0.000) 7.408 1.464 ( -3.548 2.866 0.000) 4.561 1.547 ( 0.265 9.967 0.000) 9.970 1.704 ( -2.546 -1.882 0.000) 3.166 1.798 ( 0.108 -5.004 0.000) 5.005 1.864 ( 7.024 0.374 0.000) 7.034 1.892 ( 0.484 -3.031 0.000) 3.070 2.002 ( -1.227 1.067 0.000) 1.626 2.016 ( -0.072 -1.248 0.000) 1.250 2.196 ( -2.198 -5.345 0.000) 5.780 2.358 ( 0.104 -0.402 0.000) 0.416 2.411 ( -4.904 -3.762 0.000) 6.181 2.423 ( -0.364 -0.868 0.000) 0.941 2.640 ( 1.524 7.992 0.000) 8.136 2.823 ( 3.744 2.403 0.000) 4.449 2.878 ( -1.801 1.141 0.000) 2.132 3.167 ( -1.702 -4.577 0.000) 4.883 3.318 ( 2.204 9.065 0.000) 9.329 4.838 ( 3.796 -2.491 0.000) 4.541 4.981 ( -5.597 -7.701 0.000) 9.520 5.036 ( 0.888 1.998 0.000) 2.186 5.046 ( -0.275 -1.438 0.000) 1.464 5.679 ( 2.474 13.402 0.000) 13.628 5.741 ( 4.239 5.800 0.000) 7.184 5.857 ( -2.764 0.426 0.000) 2.796 5.972 ( 1.494 7.431 0.000) 7.580 6.167 ( -0.058 4.833 0.000) 4.834 6.216 ( 1.238 1.341 0.000) 1.825 6.559 ( 0.752 -3.964 0.000) 4.035 6.624 ( 0.982 5.158 0.000) 5.251 6.647 ( -0.443 -5.715 0.000) 5.732 6.656 ( 1.086 5.094 0.000) 5.209 6.849 ( -0.692 -4.158 0.000) 4.216 6.939 ( -0.421 -3.951 0.000) 3.973 6.963 ( -1.070 -1.193 0.000) 1.603 6.985 ( -0.680 -2.902 0.000) 2.981 7.183 ( -0.132 -0.365 0.000) 0.388 7.327 ( 0.056 0.606 0.000) 0.609 7.335 ( -1.117 -0.677 0.000) 1.306 7.398 ( -1.200 -5.237 0.000) 5.373 7.923 ( 1.890 2.558 0.000) 3.180 7.975 ( -1.443 0.138 0.000) 1.449 8.189 ( 0.204 -0.921 0.000) 0.943 8.259 ( 1.519 -2.376 0.000) 2.820 8.340 ( -2.057 -0.415 0.000) 2.099 8.546 ( -0.655 -1.183 0.000) 1.352 15.714 ( -0.043 -1.381 0.000) 1.382 15.842 ( -0.059 1.844 0.000) 1.845 15.872 ( 0.646 0.036 0.000) 0.647 16.369 ( 0.744 8.275 0.000) 8.309 16.509 ( 0.605 1.991 0.000) 2.081 16.626 ( -1.514 -2.328 0.000) 2.777 16.717 ( 0.420 -4.636 0.000) 4.655 16.812 ( 0.226 -1.130 0.000) 1.152 16.857 ( -1.448 -4.767 0.000) 4.982 16.896 ( -1.021 3.851 0.000) 3.984 17.040 ( 4.749 -4.721 0.000) 6.696 17.073 ( -0.316 -1.202 0.000) 1.243 17.150 ( -4.623 -3.779 0.000) 5.971 17.475 ( 3.577 1.610 0.000) 3.922 17.638 ( -5.983 -6.245 0.000) 8.649 18.361 ( 0.423 2.061 0.000) 2.104 ======================= Grid point 40 (15/45) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -3.149 -3.149 0.000) 4.453 1.114 ( 2.350 2.350 0.000) 3.324 1.157 ( -2.080 -2.080 0.000) 2.942 1.183 ( -1.868 -1.868 0.000) 2.642 1.453 ( 3.847 3.847 0.000) 5.441 1.495 ( -0.124 -0.124 0.000) 0.175 1.649 ( -0.596 -0.596 0.000) 0.842 1.722 ( -2.332 -2.332 0.000) 3.298 1.737 ( 4.985 4.985 0.000) 7.050 1.857 ( -0.708 -0.708 0.000) 1.001 1.898 ( 3.398 3.398 0.000) 4.805 1.985 ( -3.065 -3.065 0.000) 4.335 1.999 ( -0.429 -0.429 0.000) 0.607 2.109 ( -2.820 -2.820 0.000) 3.988 2.347 ( -2.273 -2.273 0.000) 3.215 2.352 ( -0.180 -0.180 0.000) 0.255 2.410 ( -0.368 -0.368 0.000) 0.521 2.742 ( 2.392 2.392 0.000) 3.383 2.869 ( 2.082 2.082 0.000) 2.944 2.890 ( -0.044 -0.044 0.000) 0.062 3.103 ( -1.789 -1.789 0.000) 2.530 3.444 ( 3.598 3.598 0.000) 5.089 4.813 ( 0.203 0.203 0.000) 0.288 4.860 ( -4.431 -4.431 0.000) 6.266 5.020 ( -0.781 -0.781 0.000) 1.105 5.069 ( 0.950 0.950 0.000) 1.344 5.826 ( 2.943 2.943 0.000) 4.162 5.859 ( -0.503 -0.503 0.000) 0.711 5.896 ( 7.438 7.438 0.000) 10.519 6.086 ( 3.580 3.580 0.000) 5.063 6.233 ( 1.286 1.286 0.000) 1.819 6.235 ( 1.089 1.089 0.000) 1.540 6.499 ( -1.697 -1.697 0.000) 2.400 6.536 ( -4.657 -4.657 0.000) 6.586 6.711 ( 3.346 3.346 0.000) 4.732 6.732 ( 2.253 2.253 0.000) 3.186 6.791 ( -1.647 -1.647 0.000) 2.329 6.869 ( -2.785 -2.785 0.000) 3.938 6.941 ( -1.024 -1.024 0.000) 1.448 6.942 ( -1.055 -1.055 0.000) 1.492 7.177 ( -0.217 -0.217 0.000) 0.307 7.324 ( -0.689 -0.689 0.000) 0.974 7.330 ( -1.431 -1.431 0.000) 2.024 7.332 ( 0.055 0.055 0.000) 0.078 7.960 ( 1.242 1.242 0.000) 1.757 7.974 ( -0.273 -0.273 0.000) 0.386 8.176 ( -0.349 -0.349 0.000) 0.494 8.215 ( -1.502 -1.502 0.000) 2.124 8.342 ( 0.183 0.183 0.000) 0.259 8.530 ( -0.454 -0.454 0.000) 0.642 15.697 ( -0.415 -0.415 0.000) 0.587 15.865 ( 0.376 0.376 0.000) 0.532 15.876 ( 0.488 0.488 0.000) 0.690 16.516 ( 5.941 5.941 0.000) 8.401 16.553 ( 2.058 2.058 0.000) 2.911 16.590 ( -1.224 -1.224 0.000) 1.731 16.657 ( -1.106 -1.106 0.000) 1.564 16.751 ( -5.458 -5.458 0.000) 7.719 16.772 ( -2.146 -2.146 0.000) 3.035 16.965 ( 1.490 1.490 0.000) 2.107 16.982 ( 0.227 0.227 0.000) 0.321 17.057 ( -0.431 -0.431 0.000) 0.610 17.088 ( -2.644 -2.644 0.000) 3.739 17.502 ( 1.327 1.327 0.000) 1.876 17.545 ( -3.228 -3.228 0.000) 4.565 18.386 ( 0.602 0.602 0.000) 0.851 ======================= Grid point 81 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 0.000 0.000 13.216) 13.216 0.256 ( 0.000 0.000 13.216) 13.216 0.553 ( 0.000 -0.000 28.426) 28.426 0.936 ( 0.000 0.000 -9.956) 9.956 0.936 ( -0.000 0.000 -9.956) 9.956 1.321 ( 0.000 -0.000 2.473) 2.473 1.503 ( 0.000 0.000 11.686) 11.686 1.503 ( 0.000 0.000 11.686) 11.686 1.508 ( 0.000 0.000 -1.994) 1.994 1.982 ( -0.000 0.000 -4.693) 4.693 1.982 ( -0.000 -0.000 -4.693) 4.693 1.997 ( 0.000 0.000 -20.316) 20.316 2.229 ( 0.000 -0.000 1.730) 1.730 2.229 ( 0.000 0.000 1.730) 1.730 2.548 ( 0.000 0.000 -0.259) 0.259 2.548 ( -0.000 0.000 -0.259) 0.259 2.758 ( 0.000 0.000 14.402) 14.402 2.826 ( -0.000 -0.000 3.321) 3.321 2.826 ( -0.000 -0.000 3.321) 3.321 3.334 ( -0.000 -0.000 -4.328) 4.328 3.400 ( 0.000 -0.000 -10.586) 10.586 3.400 ( 0.000 0.000 -10.586) 10.586 4.350 ( 0.000 0.000 1.035) 1.035 4.437 ( 0.000 0.000 -1.047) 1.047 4.962 ( 0.000 0.000 14.115) 14.115 4.962 ( -0.000 -0.000 14.115) 14.115 5.865 ( 0.000 0.000 2.454) 2.454 5.950 ( 0.000 0.000 -11.774) 11.774 5.950 ( 0.000 0.000 -11.774) 11.774 6.120 ( 0.000 0.000 -4.155) 4.155 6.149 ( -0.000 0.000 1.282) 1.282 6.276 ( -0.000 -0.000 -1.807) 1.807 6.503 ( -0.000 0.000 0.295) 0.295 6.521 ( 0.000 0.000 -0.168) 0.168 6.563 ( 0.000 0.000 -0.030) 0.030 6.579 ( 0.000 0.000 -0.731) 0.731 6.669 ( 0.000 0.000 4.326) 4.326 6.904 ( 0.000 0.000 -2.115) 2.115 6.955 ( 0.000 0.000 1.037) 1.037 6.955 ( -0.000 0.000 1.037) 1.037 7.038 ( 0.000 0.000 -0.955) 0.955 7.038 ( 0.000 -0.000 -0.955) 0.955 7.429 ( -0.000 -0.000 1.491) 1.491 7.533 ( 0.000 0.000 -1.037) 1.037 7.989 ( 0.000 0.000 7.695) 7.695 7.989 ( 0.000 0.000 7.695) 7.695 8.152 ( 0.000 0.000 0.699) 0.699 8.202 ( 0.000 0.000 -0.517) 0.517 8.487 ( 0.000 -0.000 -4.834) 4.834 8.487 ( -0.000 0.000 -4.834) 4.834 15.659 ( -0.000 0.000 3.397) 3.397 15.659 ( 0.000 0.000 3.397) 3.397 16.106 ( 0.000 0.000 -10.232) 10.232 16.106 ( 0.000 0.000 -10.232) 10.232 16.675 ( 0.000 0.000 -0.106) 0.106 16.712 ( 0.000 -0.000 -1.663) 1.663 16.735 ( 0.000 0.000 2.293) 2.293 16.802 ( 0.000 0.000 2.131) 2.131 16.823 ( -0.000 0.000 12.577) 12.577 16.823 ( 0.000 0.000 12.577) 12.577 16.881 ( -0.000 -0.000 -0.433) 0.433 16.946 ( 0.000 0.000 -2.786) 2.786 17.465 ( 0.000 0.000 -5.695) 5.695 17.465 ( 0.000 0.000 -5.695) 5.695 18.522 ( 0.000 0.000 2.217) 2.217 18.686 ( 0.000 0.000 -1.736) 1.736 ======================= Grid point 82 (17/45) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 9.656 0.000 9.476) 13.529 0.372 ( 10.348 0.000 8.404) 13.330 0.697 ( 12.919 0.000 21.275) 24.890 0.966 ( 2.938 0.000 -8.425) 8.923 1.002 ( 6.169 0.000 -9.536) 11.358 1.347 ( 2.774 0.000 1.029) 2.958 1.480 ( -0.911 0.000 2.025) 2.220 1.561 ( 4.015 0.000 7.196) 8.240 1.576 ( 6.966 0.000 11.233) 13.218 1.955 ( -3.020 0.000 -3.562) 4.669 1.961 ( -3.197 0.000 -17.370) 17.662 2.034 ( 3.805 0.000 -5.759) 6.903 2.228 ( -0.154 0.000 1.543) 1.551 2.240 ( 1.027 0.000 -0.814) 1.311 2.517 ( -3.930 0.000 5.029) 6.383 2.524 ( -2.414 0.000 -1.582) 2.886 2.690 ( -3.357 0.000 3.783) 5.057 2.812 ( -1.443 0.000 2.455) 2.848 2.885 ( 2.984 0.000 7.154) 7.751 3.070 ( -13.840 0.000 11.764) 18.164 3.354 ( -8.892 0.000 -12.584) 15.408 3.385 ( -1.379 0.000 -10.076) 10.170 4.402 ( 5.281 0.000 0.636) 5.319 4.538 ( 9.523 0.000 -3.765) 10.240 4.963 ( 0.200 0.000 13.862) 13.863 4.995 ( 2.441 0.000 12.780) 13.011 5.782 ( -9.095 0.000 -4.506) 10.151 5.861 ( -6.166 0.000 -2.643) 6.708 5.891 ( -5.271 0.000 -9.910) 11.224 6.097 ( -1.411 0.000 -4.549) 4.763 6.145 ( -1.245 0.000 2.513) 2.805 6.328 ( 4.114 0.000 -4.126) 5.827 6.507 ( -5.278 0.000 0.223) 5.283 6.511 ( 1.215 0.000 1.181) 1.695 6.537 ( -3.023 0.000 -0.672) 3.096 6.610 ( 7.671 0.000 -1.978) 7.922 6.673 ( 1.114 0.000 5.498) 5.610 6.924 ( 2.076 0.000 -2.194) 3.020 6.979 ( 2.273 0.000 1.014) 2.489 7.001 ( 2.413 0.000 0.055) 2.414 7.063 ( 2.421 0.000 -0.719) 2.526 7.117 ( 4.735 0.000 -4.264) 6.372 7.423 ( -0.602 0.000 1.586) 1.696 7.542 ( 0.996 0.000 -1.438) 1.749 8.020 ( 3.080 0.000 6.961) 7.612 8.028 ( 3.151 0.000 6.685) 7.390 8.078 ( -5.453 0.000 3.145) 6.295 8.182 ( -2.008 0.000 -0.591) 2.093 8.500 ( 1.288 0.000 -4.668) 4.843 8.580 ( 4.111 0.000 -11.216) 11.945 15.672 ( 1.352 0.000 3.180) 3.456 15.680 ( 2.070 0.000 3.809) 4.335 16.078 ( -2.681 0.000 -8.800) 9.199 16.165 ( 2.504 0.000 -8.711) 9.064 16.680 ( 0.613 0.000 0.294) 0.680 16.703 ( -3.605 0.000 3.941) 5.341 16.733 ( -2.094 0.000 3.383) 3.979 16.758 ( 4.177 0.000 -1.840) 4.565 16.820 ( 0.122 0.000 0.757) 0.766 16.888 ( 0.014 0.000 -0.711) 0.711 16.931 ( 6.853 0.000 8.163) 10.658 16.969 ( 1.996 0.000 1.451) 2.468 17.418 ( -3.813 0.000 1.965) 4.289 17.469 ( 0.306 0.000 -5.640) 5.648 18.316 ( -11.542 0.000 9.075) 14.682 18.607 ( -7.885 0.000 -2.093) 8.158 ======================= Grid point 83 (18/45) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 10.188 0.000 4.913) 11.311 0.598 ( 12.280 0.000 3.994) 12.913 0.971 ( 14.069 0.000 11.284) 18.035 1.042 ( 4.876 0.000 -4.231) 6.456 1.153 ( 9.065 0.000 -7.767) 11.937 1.424 ( 4.886 0.000 -2.129) 5.329 1.469 ( 0.011 0.000 0.518) 0.518 1.656 ( 5.495 0.000 7.282) 9.123 1.731 ( 7.068 0.000 7.161) 10.061 1.862 ( -6.192 0.000 -1.518) 6.375 1.908 ( -0.877 0.000 -9.255) 9.296 2.104 ( 3.592 0.000 -3.258) 4.849 2.216 ( -1.318 0.000 1.035) 1.676 2.263 ( 0.847 0.000 -4.101) 4.188 2.402 ( -6.409 0.000 10.633) 12.415 2.464 ( -3.440 0.000 -2.719) 4.385 2.659 ( -0.511 0.000 -4.483) 4.512 2.764 ( -4.079 0.000 1.479) 4.338 2.875 ( -7.073 0.000 8.525) 11.077 2.908 ( -0.793 0.000 5.306) 5.365 3.131 ( -12.880 0.000 -4.836) 13.758 3.359 ( -0.933 0.000 -7.781) 7.837 4.539 ( 8.522 0.000 -0.543) 8.539 4.755 ( 11.983 0.000 -6.425) 13.597 4.979 ( 1.738 0.000 13.008) 13.124 5.049 ( 3.397 0.000 8.374) 9.037 5.562 ( -12.418 0.000 -7.347) 14.429 5.740 ( -6.695 0.000 3.864) 7.730 5.774 ( -6.567 0.000 -8.098) 10.426 6.070 ( -1.634 0.000 -3.791) 4.128 6.101 ( -3.035 0.000 4.125) 5.121 6.373 ( -8.136 0.000 0.958) 8.192 6.380 ( 0.714 0.000 -5.775) 5.819 6.471 ( -3.511 0.000 -2.520) 4.321 6.575 ( 5.466 0.000 2.085) 5.850 6.716 ( 3.235 0.000 5.806) 6.646 6.767 ( 7.792 0.000 -2.991) 8.346 6.979 ( 3.345 0.000 -2.390) 4.111 7.029 ( 2.611 0.000 0.697) 2.702 7.047 ( 2.388 0.000 0.267) 2.403 7.117 ( 2.768 0.000 -0.038) 2.769 7.178 ( 2.001 0.000 -2.247) 3.009 7.408 ( -0.860 0.000 1.983) 2.161 7.576 ( 2.716 0.000 -2.321) 3.573 7.957 ( -7.029 0.000 2.644) 7.510 8.080 ( 0.814 0.000 1.681) 1.868 8.101 ( 4.327 0.000 6.268) 7.616 8.142 ( -0.162 0.000 2.369) 2.375 8.530 ( 1.693 0.000 -4.086) 4.423 8.596 ( -1.800 0.000 -8.053) 8.252 15.711 ( 2.702 0.000 2.637) 3.776 15.728 ( 2.626 0.000 4.423) 5.144 16.018 ( -3.112 0.000 -5.879) 6.652 16.158 ( -2.827 0.000 -2.066) 3.502 16.625 ( -4.007 0.000 4.244) 5.837 16.701 ( 1.192 0.000 0.105) 1.197 16.701 ( -1.030 0.000 1.984) 2.235 16.828 ( 0.620 0.000 -6.090) 6.122 16.868 ( 6.789 0.000 -3.504) 7.640 16.879 ( -0.823 0.000 -2.198) 2.347 17.002 ( 1.182 0.000 4.039) 4.208 17.073 ( 7.731 0.000 6.996) 10.426 17.352 ( -2.723 0.000 7.734) 8.199 17.471 ( -0.165 0.000 -5.400) 5.403 18.180 ( -3.779 0.000 1.209) 3.968 18.402 ( -12.793 0.000 -2.434) 13.023 ======================= Grid point 84 (19/45) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 7.702 0.000 0.005) 7.702 0.820 ( 10.308 0.000 3.815) 10.991 1.147 ( 5.743 0.000 0.894) 5.812 1.197 ( 8.451 0.000 -0.357) 8.459 1.315 ( 6.709 0.000 -3.731) 7.676 1.506 ( 4.839 0.000 0.252) 4.846 1.514 ( 3.985 0.000 -5.967) 7.175 1.730 ( -6.928 0.000 -0.411) 6.940 1.749 ( 3.147 0.000 3.375) 4.615 1.761 ( -1.798 0.000 -3.074) 3.561 1.997 ( 7.216 0.000 5.993) 9.381 2.163 ( -0.591 0.000 -3.131) 3.187 2.197 ( 3.456 0.000 4.096) 5.359 2.203 ( -6.239 0.000 5.869) 8.566 2.377 ( 3.922 0.000 -1.101) 4.074 2.414 ( -1.269 0.000 -1.433) 1.914 2.645 ( -7.498 0.000 3.109) 8.117 2.650 ( -0.635 0.000 -6.589) 6.620 2.763 ( -7.027 0.000 -2.111) 7.338 2.852 ( -4.809 0.000 1.331) 4.990 2.906 ( -8.547 0.000 6.458) 10.712 3.355 ( 0.402 0.000 -3.581) 3.604 4.706 ( 8.202 0.000 -2.468) 8.565 4.961 ( 8.218 0.000 -2.970) 8.738 5.045 ( 5.388 0.000 10.742) 12.018 5.139 ( 6.611 0.000 -1.419) 6.762 5.333 ( -10.778 0.000 -4.806) 11.801 5.601 ( -7.969 0.000 6.833) 10.497 5.642 ( -7.263 0.000 -7.818) 10.671 6.032 ( -2.183 0.000 -0.821) 2.332 6.038 ( -3.227 0.000 5.070) 6.010 6.221 ( -6.933 0.000 1.340) 7.062 6.368 ( -1.414 0.000 -4.663) 4.872 6.417 ( -1.903 0.000 -4.698) 5.069 6.689 ( 5.393 0.000 1.586) 5.621 6.791 ( 4.388 0.000 5.161) 6.774 6.891 ( 4.920 0.000 -2.654) 5.590 7.043 ( 3.014 0.000 -2.435) 3.875 7.074 ( 1.923 0.000 0.229) 1.936 7.087 ( 1.628 0.000 0.195) 1.640 7.160 ( 1.650 0.000 0.544) 1.738 7.205 ( 1.019 0.000 -0.915) 1.370 7.394 ( -0.370 0.000 2.976) 2.999 7.649 ( 4.846 0.000 -2.917) 5.656 7.815 ( -7.338 0.000 2.164) 7.650 8.015 ( -5.302 0.000 -2.943) 6.064 8.193 ( 5.225 0.000 5.178) 7.356 8.201 ( 3.736 0.000 3.706) 5.262 8.532 ( -4.474 0.000 -4.256) 6.175 8.559 ( 1.225 0.000 -3.058) 3.294 15.771 ( 1.625 0.000 4.149) 4.456 15.775 ( 3.961 0.000 2.036) 4.454 15.969 ( -1.876 0.000 -2.678) 3.270 16.077 ( -5.078 0.000 0.656) 5.120 16.557 ( -2.935 0.000 3.428) 4.513 16.682 ( -0.632 0.000 1.529) 1.655 16.734 ( 1.883 0.000 -0.712) 2.013 16.840 ( 0.497 0.000 -7.040) 7.058 16.859 ( -1.178 0.000 -2.247) 2.537 17.005 ( 7.121 0.000 -3.396) 7.889 17.014 ( 0.201 0.000 4.667) 4.671 17.214 ( 6.233 0.000 2.968) 6.904 17.314 ( -1.356 0.000 8.960) 9.062 17.468 ( 0.390 0.000 -3.751) 3.772 18.137 ( -1.192 0.000 -3.564) 3.758 18.142 ( -13.529 0.000 -1.749) 13.642 ======================= Grid point 85 (20/45) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 3.076 0.000 -3.499) 4.659 0.971 ( 4.600 0.000 6.409) 7.890 1.240 ( 3.124 0.000 4.360) 5.364 1.269 ( 0.351 0.000 -6.511) 6.520 1.426 ( 4.314 0.000 -2.498) 4.985 1.563 ( 1.083 0.000 -9.465) 9.527 1.622 ( -3.412 0.000 -0.899) 3.528 1.631 ( 6.534 0.000 -2.081) 6.857 1.736 ( -0.466 0.000 0.080) 0.473 1.742 ( -3.797 0.000 -3.320) 5.044 2.066 ( -1.114 0.000 9.036) 9.104 2.132 ( 0.459 0.000 7.295) 7.310 2.147 ( 0.139 0.000 3.857) 3.859 2.324 ( 8.113 0.000 2.508) 8.491 2.420 ( 1.885 0.000 1.155) 2.211 2.492 ( 6.815 0.000 -4.166) 7.988 2.504 ( -6.735 0.000 0.165) 6.738 2.574 ( -9.882 0.000 1.132) 9.947 2.623 ( -2.735 0.000 -7.326) 7.820 2.751 ( -4.184 0.000 -1.749) 4.535 2.830 ( -1.184 0.000 7.516) 7.608 3.366 ( 0.416 0.000 -0.450) 0.613 4.835 ( 4.511 0.000 -5.034) 6.760 5.051 ( 1.892 0.000 0.275) 1.912 5.117 ( -2.682 0.000 -1.274) 2.970 5.237 ( 5.801 0.000 6.716) 8.875 5.306 ( 9.673 0.000 -7.044) 11.966 5.431 ( -9.308 0.000 10.605) 14.111 5.491 ( -8.515 0.000 -9.797) 12.980 5.988 ( -1.603 0.000 5.297) 5.534 5.996 ( -1.154 0.000 2.124) 2.417 6.129 ( -2.421 0.000 1.607) 2.906 6.345 ( -0.704 0.000 -4.700) 4.753 6.395 ( -0.525 0.000 -5.564) 5.589 6.760 ( 1.826 0.000 1.844) 2.595 6.867 ( 2.610 0.000 4.176) 4.924 6.955 ( 1.657 0.000 -2.354) 2.879 7.085 ( 1.239 0.000 -2.127) 2.461 7.098 ( 0.600 0.000 -0.271) 0.658 7.107 ( 0.451 0.000 -0.235) 0.508 7.180 ( 0.487 0.000 0.824) 0.957 7.218 ( 0.341 0.000 -0.374) 0.506 7.396 ( 0.351 0.000 4.527) 4.541 7.699 ( -3.790 0.000 1.666) 4.140 7.754 ( 5.426 0.000 -2.277) 5.884 7.905 ( -5.513 0.000 -4.396) 7.051 8.254 ( 1.498 0.000 1.826) 2.362 8.295 ( 4.779 0.000 4.090) 6.290 8.438 ( -4.640 0.000 -1.919) 5.022 8.575 ( 0.413 0.000 -2.090) 2.130 15.789 ( 0.395 0.000 3.170) 3.195 15.859 ( 4.536 0.000 1.659) 4.830 15.947 ( -0.477 0.000 -0.158) 0.503 15.976 ( -5.059 0.000 1.237) 5.208 16.518 ( -1.070 0.000 2.839) 3.034 16.675 ( -0.172 0.000 1.133) 1.146 16.767 ( 1.269 0.000 -1.719) 2.137 16.836 ( -0.932 0.000 0.063) 0.934 16.847 ( 0.162 0.000 -8.000) 8.002 17.015 ( -0.069 0.000 4.593) 4.594 17.123 ( 4.265 0.000 -0.536) 4.299 17.274 ( 0.092 0.000 -7.066) 7.067 17.297 ( -0.390 0.000 9.115) 9.123 17.514 ( 3.642 0.000 1.363) 3.889 17.919 ( -8.073 0.000 -0.284) 8.078 18.124 ( -0.282 0.000 -5.271) 5.279 ======================= Grid point 91 (21/45) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 7.671 7.671 7.196) 13.018 0.464 ( 8.322 8.322 6.822) 13.603 0.803 ( 9.360 9.360 16.103) 20.845 0.951 ( 1.719 1.719 -4.750) 5.336 1.094 ( 6.704 6.704 -10.951) 14.485 1.362 ( 1.633 1.633 1.017) 2.523 1.487 ( -0.171 -0.171 -0.493) 0.549 1.591 ( 4.369 4.369 9.899) 11.669 1.637 ( 5.229 5.229 9.688) 12.188 1.915 ( -3.541 -3.541 -2.117) 5.437 1.938 ( -1.929 -1.929 -14.910) 15.158 2.073 ( 2.701 2.701 -4.446) 5.861 2.232 ( 0.200 0.200 -1.627) 1.651 2.236 ( -0.130 -0.130 -0.827) 0.847 2.474 ( -2.966 -2.966 -1.282) 4.386 2.496 ( -4.486 -4.486 9.586) 11.495 2.686 ( 0.419 0.419 -3.094) 3.151 2.780 ( -2.461 -2.461 2.002) 4.016 2.928 ( 2.639 2.639 7.580) 8.449 2.956 ( -8.629 -8.629 11.429) 16.719 3.224 ( -7.276 -7.276 -6.580) 12.214 3.434 ( -0.973 -0.973 -13.328) 13.399 4.449 ( 4.671 4.671 0.685) 6.641 4.613 ( 7.403 7.403 -4.955) 11.582 4.978 ( 0.179 0.179 12.390) 12.393 5.000 ( 1.932 1.932 12.312) 12.611 5.747 ( -4.842 -4.842 -1.645) 7.042 5.769 ( -6.509 -6.509 -8.436) 12.486 5.875 ( -2.430 -2.430 -4.371) 5.560 6.078 ( -1.219 -1.219 -4.942) 5.234 6.146 ( -0.829 -0.829 3.133) 3.345 6.350 ( 1.856 1.856 -4.371) 5.099 6.462 ( -3.960 -3.960 -0.105) 5.602 6.513 ( -2.104 -2.104 -2.082) 3.631 6.533 ( 1.322 1.322 2.495) 3.118 6.634 ( 2.290 2.290 0.790) 3.333 6.720 ( 4.753 4.753 2.235) 7.083 6.943 ( 1.811 1.811 -2.195) 3.373 6.972 ( 0.090 0.090 0.833) 0.843 6.997 ( 0.450 0.450 0.069) 0.640 7.096 ( 2.751 2.751 -0.127) 3.893 7.171 ( 3.371 3.371 -3.535) 5.936 7.417 ( -0.500 -0.500 1.693) 1.835 7.551 ( 0.986 0.986 -1.765) 2.249 8.033 ( -4.328 -4.328 3.010) 6.821 8.033 ( 1.925 1.925 6.152) 6.727 8.070 ( 3.083 3.083 6.324) 7.681 8.166 ( -1.588 -1.588 -0.350) 2.273 8.493 ( 0.085 0.085 -4.180) 4.182 8.612 ( 1.380 1.380 -10.696) 10.873 15.675 ( 0.817 0.817 3.267) 3.465 15.707 ( 2.182 2.182 3.771) 4.873 16.109 ( 0.200 0.200 -9.867) 9.871 16.109 ( -2.724 -2.724 -3.913) 5.491 16.664 ( -1.669 -1.669 2.563) 3.485 16.713 ( 0.350 0.350 1.196) 1.294 16.729 ( -0.365 -0.365 -1.264) 1.365 16.831 ( 5.321 5.321 -5.447) 9.289 16.835 ( 0.471 0.471 5.018) 5.062 16.865 ( -1.099 -1.099 -0.563) 1.654 16.919 ( 1.776 1.776 5.206) 5.780 17.003 ( 1.954 1.954 4.377) 5.176 17.387 ( -2.900 -2.900 5.523) 6.878 17.456 ( -0.707 -0.707 -4.928) 5.029 18.257 ( -4.138 -4.138 5.095) 7.760 18.533 ( -7.432 -7.432 -2.305) 10.760 ======================= Grid point 92 (22/45) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 9.561 5.208 3.848) 11.547 0.651 ( 10.450 5.337 4.054) 12.414 0.959 ( 6.468 -1.925 -0.765) 6.791 1.086 ( 10.859 7.709 7.514) 15.290 1.230 ( 7.108 5.060 -9.879) 13.181 1.410 ( 3.184 -0.764 -0.101) 3.276 1.479 ( -0.312 0.277 0.126) 0.436 1.693 ( 5.542 3.897 6.504) 9.392 1.756 ( 5.445 2.056 5.595) 8.073 1.825 ( -5.532 -3.536 0.525) 6.587 1.917 ( 0.953 1.292 -6.561) 6.754 2.116 ( 1.706 -0.151 -0.027) 1.712 2.207 ( -2.136 0.130 -3.185) 3.837 2.264 ( 2.196 0.112 -5.310) 5.747 2.370 ( -7.038 -4.279 10.781) 13.567 2.425 ( -2.239 -2.125 -0.971) 3.236 2.684 ( -3.477 -0.068 -2.314) 4.177 2.723 ( -1.500 -1.798 -2.470) 3.404 2.819 ( -5.101 -3.707 6.230) 8.864 2.943 ( -2.782 -0.569 4.220) 5.087 3.079 ( -6.637 -1.604 -0.830) 6.878 3.385 ( -2.808 0.676 -8.217) 8.710 4.572 ( 7.799 3.284 0.208) 8.465 4.790 ( 10.025 3.519 -5.882) 12.144 4.984 ( 1.047 0.479 9.983) 10.050 5.059 ( 3.883 1.271 7.126) 8.214 5.568 ( -10.763 0.471 -5.816) 12.243 5.682 ( -4.635 -4.651 0.115) 6.568 5.806 ( -4.613 1.977 -3.120) 5.910 6.054 ( -1.592 -1.547 -3.874) 4.465 6.109 ( -2.539 0.530 4.073) 4.828 6.331 ( -5.858 -3.398 0.239) 6.776 6.405 ( 0.037 1.773 -4.843) 5.157 6.467 ( -2.395 -0.264 -3.431) 4.192 6.581 ( 3.900 0.516 2.973) 4.932 6.691 ( 3.592 -0.984 3.408) 5.048 6.829 ( 5.662 4.453 -0.981) 7.270 6.984 ( 1.933 -1.010 -1.220) 2.499 6.994 ( 2.313 -0.866 -0.391) 2.501 7.019 ( 1.724 -1.690 0.008) 2.414 7.149 ( 2.373 2.295 0.590) 3.353 7.220 ( 1.808 3.008 -1.849) 3.967 7.406 ( -0.633 -0.180 2.116) 2.216 7.583 ( 2.459 0.722 -2.374) 3.493 7.925 ( -6.509 -3.146 2.440) 7.630 8.067 ( -0.345 -0.952 0.146) 1.023 8.131 ( 2.757 2.189 5.305) 6.367 8.147 ( 1.772 0.756 4.044) 4.479 8.502 ( 0.513 -1.941 -3.551) 4.079 8.607 ( -1.636 0.278 -7.580) 7.760 15.704 ( 2.187 -0.004 3.062) 3.763 15.754 ( 2.469 1.930 3.723) 4.866 16.019 ( -4.290 -0.832 -2.422) 4.996 16.129 ( -0.338 -1.453 -5.630) 5.824 16.613 ( -3.304 -1.559 3.443) 5.020 16.713 ( -0.833 1.166 -1.473) 2.055 16.730 ( 0.681 1.881 1.969) 2.806 16.809 ( -0.499 -0.604 -2.715) 2.826 16.863 ( -0.254 -1.415 -1.475) 2.060 16.916 ( 3.664 3.890 -2.531) 5.913 16.999 ( 2.645 -0.072 2.144) 3.406 17.068 ( 6.896 -0.577 6.961) 9.815 17.334 ( -2.268 -1.657 7.863) 8.350 17.442 ( -0.969 -2.326 -4.177) 4.878 18.197 ( -2.020 1.417 -1.358) 2.817 18.340 ( -12.131 -6.335 -2.380) 13.891 ======================= Grid point 93 (23/45) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 8.178 4.956 -0.788) 9.595 0.845 ( 9.245 2.574 3.571) 10.239 1.088 ( 6.825 -3.232 -1.767) 7.756 1.256 ( 5.584 3.801 -0.665) 6.787 1.347 ( 3.677 3.177 -3.288) 5.867 1.469 ( 3.032 -3.018 -0.283) 4.287 1.496 ( 2.212 -1.529 0.760) 2.795 1.715 ( -3.521 -1.385 0.121) 3.785 1.795 ( 3.408 3.752 2.821) 5.801 1.805 ( 0.639 3.925 -3.574) 5.347 1.990 ( 4.806 -0.830 5.896) 7.652 2.131 ( -0.445 -4.570 4.057) 6.127 2.184 ( -0.203 2.321 -3.486) 4.193 2.213 ( -4.729 -1.815 6.950) 8.600 2.358 ( 4.894 -1.274 -4.018) 6.459 2.395 ( -0.623 -0.877 0.010) 1.076 2.567 ( -6.453 -4.455 1.012) 7.906 2.721 ( -1.441 2.826 -5.705) 6.528 2.722 ( -5.400 -2.285 -2.439) 6.350 2.806 ( -8.410 -3.676 1.915) 9.376 3.006 ( -2.294 7.836 5.902) 10.075 3.350 ( -0.808 -0.954 -3.002) 3.252 4.729 ( 7.833 2.146 -1.606) 8.279 4.967 ( 7.786 0.406 -0.624) 7.822 5.026 ( 3.313 -1.026 6.064) 6.985 5.152 ( 5.831 0.790 -2.723) 6.484 5.366 ( -9.661 3.357 -3.984) 10.976 5.585 ( -5.308 -0.800 5.561) 7.729 5.700 ( -6.300 5.116 -4.619) 9.338 6.011 ( -2.505 -1.627 0.971) 3.140 6.065 ( -2.060 2.187 3.026) 4.265 6.208 ( -5.660 -1.175 1.183) 5.900 6.397 ( -1.131 2.725 -4.847) 5.674 6.432 ( -1.106 1.580 -5.202) 5.548 6.671 ( 4.791 -1.575 2.576) 5.663 6.769 ( 4.412 -1.835 4.011) 6.239 6.918 ( 3.409 2.098 -1.816) 4.396 7.017 ( 1.583 -3.834 -0.269) 4.157 7.042 ( 2.197 -0.957 -1.503) 2.829 7.053 ( 1.453 -2.560 -0.253) 2.955 7.183 ( 1.159 1.497 1.105) 2.192 7.245 ( 0.882 2.856 -0.879) 3.115 7.398 ( -0.059 0.331 3.199) 3.217 7.642 ( 3.221 -0.924 -1.845) 3.825 7.800 ( -5.707 -1.208 1.041) 5.925 8.007 ( -4.616 -0.811 -3.247) 5.702 8.202 ( 4.252 0.725 4.942) 6.560 8.210 ( 3.523 0.794 3.667) 5.146 8.491 ( -2.382 -2.918 -2.716) 4.644 8.573 ( -1.084 0.247 -4.143) 4.289 15.755 ( 2.875 -0.761 3.057) 4.265 15.795 ( 1.780 1.198 2.548) 3.330 15.950 ( -2.890 -1.738 0.159) 3.376 16.100 ( -2.271 2.325 -3.103) 4.493 16.551 ( -2.867 -0.718 3.200) 4.356 16.691 ( -1.116 0.691 0.097) 1.316 16.749 ( 1.131 1.194 -0.253) 1.664 16.820 ( 1.079 -2.011 -5.030) 5.524 16.852 ( -0.703 -0.392 -2.409) 2.540 16.970 ( 1.098 -1.376 3.619) 4.024 17.042 ( 3.449 0.939 -1.104) 3.741 17.223 ( 7.647 -0.056 4.479) 8.862 17.303 ( -0.977 -0.588 6.733) 6.828 17.420 ( -0.850 -3.971 -2.774) 4.918 18.091 ( -12.882 -5.086 -1.632) 13.945 18.173 ( -0.865 3.017 -4.697) 5.649 ======================= Grid point 94 (24/45) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 3.631 6.233 -4.324) 8.410 0.986 ( 4.635 1.664 5.738) 7.562 1.193 ( 3.115 -4.740 -6.339) 8.506 1.303 ( 0.310 2.206 1.904) 2.931 1.363 ( -0.554 -1.369 -2.882) 3.239 1.501 ( -0.696 -5.425 1.466) 5.663 1.543 ( 2.871 -6.285 -1.502) 7.071 1.708 ( 1.425 5.557 2.614) 6.305 1.796 ( -1.050 5.334 -9.795) 11.203 1.836 ( 0.744 5.635 -0.457) 5.702 2.057 ( 1.535 -1.616 7.760) 8.074 2.100 ( -2.538 -2.458 4.519) 5.736 2.130 ( 0.220 -1.809 4.755) 5.093 2.278 ( 5.276 -4.562 5.167) 8.681 2.373 ( 0.297 -2.535 -1.246) 2.841 2.470 ( -1.931 -1.748 -0.131) 2.607 2.490 ( 4.811 -1.052 -2.253) 5.416 2.541 ( -9.117 -2.240 0.098) 9.388 2.678 ( -5.080 2.254 -4.534) 7.173 2.722 ( -0.285 0.999 -5.463) 5.561 2.972 ( -1.038 10.410 6.854) 12.507 3.346 ( 0.061 -2.151 0.176) 2.159 4.846 ( 3.664 1.203 -4.129) 5.650 5.069 ( 3.202 0.922 -0.484) 3.367 5.106 ( 2.826 -2.184 2.822) 4.552 5.214 ( -2.146 -1.237 -1.707) 3.008 5.265 ( 1.640 -0.632 -0.541) 1.839 5.504 ( -1.263 5.713 3.538) 6.838 5.573 ( -6.381 7.141 -4.909) 10.761 5.978 ( -0.743 -1.144 3.532) 3.787 6.023 ( -1.877 3.054 4.570) 5.808 6.139 ( -1.519 0.954 0.301) 1.819 6.377 ( -0.597 3.169 -4.965) 5.921 6.419 ( -0.361 2.447 -5.745) 6.255 6.740 ( 1.946 -1.952 2.562) 3.763 6.844 ( 2.576 -2.215 3.767) 5.073 6.960 ( 1.091 0.347 -1.926) 2.241 7.040 ( 0.701 -4.612 -0.123) 4.667 7.067 ( 0.168 -2.697 -1.309) 3.003 7.072 ( 0.760 -2.201 -1.286) 2.659 7.196 ( 0.283 0.954 1.361) 1.686 7.256 ( 0.258 2.648 -0.521) 2.711 7.404 ( 0.493 0.734 5.041) 5.118 7.648 ( -2.147 -4.324 1.792) 5.150 7.778 ( 3.180 1.857 -2.663) 4.545 7.912 ( -4.556 0.599 -4.458) 6.402 8.252 ( 1.282 -0.375 2.037) 2.436 8.296 ( 4.469 0.180 3.580) 5.729 8.418 ( -4.209 -1.940 -1.402) 4.842 8.567 ( 0.023 -0.825 -2.320) 2.462 15.795 ( 0.850 0.463 2.926) 3.082 15.833 ( 2.356 -2.480 1.351) 3.678 15.903 ( -2.087 -1.290 1.680) 2.974 16.060 ( -1.420 5.409 -1.439) 5.774 16.512 ( -1.065 -0.456 2.669) 2.909 16.676 ( -0.405 -0.237 0.075) 0.475 16.768 ( 0.661 -0.194 -2.394) 2.492 16.837 ( 0.514 -0.825 -5.452) 5.538 16.840 ( -0.391 0.594 -0.393) 0.812 16.972 ( -0.233 -3.486 4.151) 5.425 17.114 ( 2.820 -1.095 -0.372) 3.048 17.293 ( 0.051 -0.204 5.158) 5.163 17.301 ( -0.043 1.580 -1.495) 2.175 17.453 ( 3.962 -5.130 1.539) 6.662 17.877 ( -7.745 -4.232 -0.061) 8.826 18.163 ( -0.221 3.464 -6.022) 6.951 ======================= Grid point 101 (25/45) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 7.007 7.007 2.239) 10.160 0.780 ( 7.447 7.447 4.220) 11.346 0.964 ( 3.073 3.073 -4.964) 6.598 1.276 ( 9.531 9.531 10.376) 17.010 1.301 ( 2.425 2.425 -12.335) 12.803 1.415 ( 2.079 2.079 0.676) 3.017 1.476 ( -0.412 -0.412 0.934) 1.100 1.720 ( -4.943 -4.943 0.521) 7.010 1.788 ( 4.753 4.753 6.155) 9.114 1.819 ( 3.087 3.087 3.627) 5.676 1.956 ( 2.161 2.161 0.113) 3.058 2.068 ( -3.727 -3.727 1.370) 5.445 2.240 ( -5.463 -5.463 7.730) 10.929 2.244 ( 1.795 1.795 -6.967) 7.415 2.293 ( 1.781 1.781 -4.012) 4.737 2.398 ( -1.320 -1.320 0.505) 1.934 2.590 ( -6.455 -6.455 1.749) 9.295 2.751 ( 1.590 1.590 -7.527) 7.856 2.760 ( -2.322 -2.322 3.328) 4.676 2.847 ( -7.313 -7.313 -0.548) 10.357 3.116 ( 3.166 3.166 4.783) 6.552 3.361 ( -2.715 -2.715 -5.335) 6.573 4.660 ( 5.636 5.636 1.860) 8.185 4.878 ( 5.223 5.223 -3.818) 8.314 4.998 ( 1.080 1.080 4.843) 5.078 5.101 ( 2.839 2.839 1.218) 4.196 5.569 ( -3.059 -3.059 -2.554) 5.023 5.580 ( -3.079 -3.079 0.277) 4.364 5.838 ( 0.959 0.959 -0.341) 1.398 6.012 ( -2.696 -2.696 -2.509) 4.565 6.115 ( 0.200 0.200 2.830) 2.844 6.254 ( -4.199 -4.199 0.672) 5.976 6.442 ( 1.812 1.812 -4.958) 5.581 6.465 ( 0.037 0.037 -4.689) 4.689 6.598 ( 1.495 1.495 3.704) 4.265 6.693 ( 1.206 1.206 3.151) 3.582 6.908 ( 3.288 3.288 -1.231) 4.810 6.949 ( -1.152 -1.152 0.412) 1.681 7.000 ( -0.194 -0.194 -0.055) 0.280 7.009 ( 0.900 0.900 -1.672) 2.101 7.186 ( 1.449 1.449 1.281) 2.416 7.268 ( 1.843 1.843 -1.246) 2.889 7.402 ( -0.084 -0.084 2.620) 2.623 7.602 ( 1.025 1.025 -1.601) 2.160 7.848 ( -4.388 -4.388 1.275) 6.336 8.038 ( -2.122 -2.122 -2.862) 4.147 8.172 ( 2.316 2.316 5.100) 6.061 8.178 ( 2.129 2.129 4.949) 5.793 8.471 ( -1.454 -1.454 -2.621) 3.331 8.595 ( -1.485 -1.485 -6.101) 6.452 15.715 ( 1.117 1.117 2.883) 3.288 15.791 ( 1.820 1.820 2.929) 3.898 15.970 ( -3.391 -3.391 1.571) 5.047 16.136 ( 1.489 1.489 -8.765) 9.014 16.575 ( -2.198 -2.198 3.000) 4.319 16.712 ( -0.879 -0.879 -3.469) 3.685 16.763 ( 1.683 1.683 1.444) 2.784 16.786 ( -2.552 -2.552 -2.053) 4.152 16.850 ( 0.224 0.224 -0.380) 0.495 16.990 ( 1.556 1.556 7.972) 8.270 17.015 ( 2.111 2.111 -4.392) 5.311 17.064 ( 2.047 2.047 5.583) 6.289 17.309 ( -0.430 -0.430 5.458) 5.491 17.399 ( -2.170 -2.170 -1.637) 3.478 18.173 ( -10.511 -10.511 -1.997) 14.998 18.220 ( 0.808 0.808 -4.748) 4.883 ======================= Grid point 102 (26/45) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 7.166 3.227 -1.162) 7.944 0.922 ( 6.915 4.667 3.982) 9.244 1.062 ( 5.988 1.315 -5.923) 8.524 1.304 ( -0.999 0.622 -6.936) 7.035 1.379 ( 1.775 -2.512 2.828) 4.178 1.459 ( -1.310 -0.098 1.073) 1.696 1.495 ( 0.828 6.606 3.638) 7.587 1.683 ( 4.810 -1.459 3.613) 6.190 1.856 ( 1.198 2.012 2.371) 3.332 1.886 ( 3.247 4.167 0.082) 5.284 1.959 ( -0.801 -2.457 5.407) 5.993 2.031 ( 0.091 -5.753 2.436) 6.248 2.129 ( -4.373 -4.921 6.897) 9.535 2.259 ( -0.035 4.400 -4.618) 6.379 2.357 ( -3.000 -3.193 -0.492) 4.408 2.387 ( 6.063 3.682 -5.533) 8.997 2.485 ( -3.685 -3.390 0.396) 5.022 2.667 ( -8.973 -4.245 0.294) 9.931 2.731 ( -1.539 -1.330 0.447) 2.083 2.778 ( -0.293 1.252 -8.203) 8.304 3.161 ( 1.404 7.623 4.918) 9.180 3.308 ( -2.178 -3.255 -1.003) 4.043 4.778 ( 6.280 2.661 1.853) 7.068 4.973 ( 4.182 0.619 1.141) 4.379 5.028 ( 2.104 0.995 0.122) 2.331 5.153 ( 1.959 -0.885 -3.495) 4.103 5.456 ( -5.653 5.763 -2.592) 8.479 5.577 ( 0.593 -0.009 2.629) 2.696 5.818 ( -3.474 6.575 -1.273) 7.545 5.971 ( -1.011 -2.478 0.863) 2.812 6.116 ( -0.305 2.892 2.311) 3.714 6.184 ( -2.620 -1.061 0.593) 2.888 6.459 ( -0.110 3.358 -5.308) 6.282 6.474 ( 0.886 2.689 -5.736) 6.397 6.642 ( 2.898 -1.215 4.090) 5.158 6.734 ( 2.830 -1.652 3.376) 4.705 6.940 ( 0.115 -3.549 0.317) 3.565 6.949 ( 1.086 0.348 -1.695) 2.043 7.003 ( 0.107 -1.842 -0.451) 1.899 7.024 ( 0.506 -1.495 -1.469) 2.156 7.204 ( 0.422 0.610 1.699) 1.853 7.291 ( 0.701 1.805 -0.834) 2.108 7.405 ( 0.421 0.376 3.922) 3.962 7.602 ( -1.655 -3.330 2.429) 4.442 7.791 ( -0.549 0.695 -2.680) 2.823 7.986 ( -3.165 -1.241 -3.873) 5.153 8.214 ( 1.633 0.334 3.839) 4.185 8.228 ( 3.268 1.101 3.642) 5.016 8.436 ( -2.475 -2.702 -1.565) 3.984 8.563 ( -1.438 -1.179 -4.031) 4.439 15.743 ( 1.640 -0.466 2.539) 3.058 15.818 ( 0.801 1.143 1.560) 2.093 15.915 ( -2.092 -1.635 2.280) 3.500 16.161 ( 0.904 3.806 -6.641) 7.707 16.534 ( -1.917 -0.814 2.606) 3.336 16.689 ( -1.761 -1.184 -1.911) 2.855 16.742 ( -1.089 -2.623 -3.257) 4.321 16.797 ( 1.493 0.191 -0.670) 1.648 16.851 ( -0.014 0.106 -0.466) 0.478 16.971 ( -2.403 1.761 6.429) 7.086 17.049 ( 2.003 -0.125 -1.780) 2.683 17.165 ( 5.921 -5.217 7.647) 10.989 17.324 ( 1.841 2.367 -0.289) 3.013 17.357 ( -1.915 -2.309 1.697) 3.446 17.956 ( -11.393 -8.507 -1.019) 14.255 18.229 ( 0.201 2.474 -6.643) 7.091 ======================= Grid point 103 (27/45) ======================= q-point: ( 0.44 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 5.620 -0.201 -0.153) 5.625 1.025 ( 4.136 2.573 -1.153) 5.005 1.125 ( -1.309 1.358 -6.805) 7.061 1.294 ( 0.790 -2.202 -3.654) 4.339 1.399 ( 0.642 -3.334 3.185) 4.656 1.425 ( -1.673 -1.929 1.897) 3.181 1.461 ( -1.796 4.971 3.236) 6.198 1.780 ( -0.323 1.685 4.054) 4.402 1.871 ( 4.796 2.485 -1.437) 5.589 1.932 ( 0.876 3.918 0.403) 4.035 1.983 ( 1.342 -5.237 6.925) 8.785 2.019 ( -1.281 -6.318 3.003) 7.111 2.089 ( -0.327 -2.238 3.595) 4.247 2.247 ( -1.210 0.260 -0.646) 1.396 2.324 ( 1.311 -1.809 -3.132) 3.848 2.446 ( -0.624 -1.037 0.333) 1.255 2.480 ( -2.035 -0.110 -0.127) 2.042 2.500 ( -2.665 -0.330 0.134) 2.688 2.716 ( -0.183 2.078 -5.494) 5.877 2.760 ( -1.136 1.883 -7.487) 7.803 3.175 ( 0.269 9.987 4.770) 11.071 3.283 ( -0.576 -4.158 1.709) 4.532 4.877 ( 3.142 1.693 -1.068) 3.725 5.031 ( 1.835 -3.625 -0.830) 4.147 5.079 ( 3.184 -0.624 3.252) 4.594 5.149 ( -2.447 -4.029 1.990) 5.117 5.376 ( -2.275 9.687 -4.150) 10.782 5.617 ( 3.650 5.647 -2.405) 7.141 5.724 ( -5.380 7.805 -0.891) 9.522 5.965 ( -0.001 0.327 3.477) 3.492 6.101 ( -0.830 4.616 3.699) 5.973 6.162 ( -0.176 1.369 -0.760) 1.576 6.455 ( -0.162 4.620 -5.754) 7.381 6.484 ( 0.167 4.112 -6.264) 7.495 6.692 ( 1.724 -2.788 4.264) 5.378 6.787 ( 2.042 -3.636 3.684) 5.564 6.944 ( 0.199 -5.051 0.280) 5.063 6.959 ( 0.198 -0.674 -1.823) 1.954 6.999 ( -0.499 -3.838 -1.277) 4.076 7.026 ( -0.094 -2.883 -1.754) 3.376 7.207 ( 0.022 0.187 1.868) 1.877 7.298 ( 0.133 1.663 -0.681) 1.802 7.418 ( 0.661 0.543 6.412) 6.469 7.554 ( -2.106 -4.999 3.749) 6.594 7.820 ( 2.444 2.512 -4.205) 5.474 7.924 ( -2.920 0.504 -4.543) 5.424 8.236 ( 0.607 -1.276 2.233) 2.643 8.298 ( 3.861 -0.416 1.992) 4.364 8.373 ( -3.802 -2.262 -0.089) 4.425 8.546 ( -0.378 -1.305 -2.531) 2.873 15.771 ( 0.974 -2.498 1.977) 3.331 15.821 ( -0.252 1.033 1.170) 1.581 15.893 ( -0.355 -0.067 2.216) 2.246 16.170 ( 0.100 6.020 -4.219) 7.352 16.508 ( -0.691 0.245 2.216) 2.334 16.655 ( -1.152 -1.846 -1.219) 2.494 16.741 ( 0.414 -2.799 -3.934) 4.846 16.808 ( -0.150 -2.093 -6.764) 7.082 16.870 ( 2.025 1.037 4.175) 4.755 16.920 ( -2.704 -0.354 5.103) 5.786 17.083 ( 1.165 -1.934 -1.285) 2.597 17.245 ( 2.148 -5.696 5.509) 8.211 17.308 ( -1.689 -0.557 6.727) 6.958 17.403 ( 4.113 0.975 -3.218) 5.313 17.766 ( -6.966 -6.926 0.397) 9.831 18.231 ( 0.009 3.120 -7.438) 8.065 ======================= Grid point 111 (28/45) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 1.292 1.292 -1.613) 2.437 1.007 ( 4.534 4.534 3.678) 7.392 1.132 ( 4.256 4.256 -6.914) 9.167 1.285 ( -2.282 -2.282 -2.576) 4.129 1.334 ( -1.117 -1.117 1.755) 2.361 1.439 ( -1.040 -1.040 -3.879) 4.149 1.622 ( 1.272 1.272 6.254) 6.507 1.728 ( 9.170 9.170 7.203) 14.835 1.873 ( -0.652 -0.652 4.397) 4.493 1.885 ( -5.013 -5.013 7.480) 10.306 1.921 ( -2.981 -2.981 1.236) 4.393 1.964 ( 2.567 2.567 -0.797) 3.717 2.072 ( -1.242 -1.242 3.603) 4.009 2.255 ( -5.022 -5.022 -0.981) 7.169 2.327 ( 1.293 1.293 -3.334) 3.802 2.443 ( -1.290 -1.290 0.604) 1.922 2.494 ( 5.675 5.675 -6.420) 10.278 2.560 ( -6.086 -6.086 1.327) 8.709 2.728 ( 0.669 0.669 -2.500) 2.673 2.794 ( 0.287 0.287 -8.709) 8.718 3.240 ( -3.240 -3.240 1.244) 4.748 3.282 ( 4.645 4.645 3.080) 7.255 4.828 ( 2.836 2.836 4.869) 6.308 4.996 ( 1.305 1.305 -0.968) 2.084 5.048 ( 0.856 0.856 0.317) 1.252 5.117 ( -2.582 -2.582 1.221) 3.850 5.578 ( 3.655 3.655 -2.123) 5.588 5.583 ( 3.443 3.443 -4.671) 6.747 5.912 ( -1.635 -1.635 0.267) 2.328 5.940 ( 3.807 3.807 1.048) 5.484 6.166 ( 1.976 1.976 1.554) 3.197 6.173 ( 0.070 0.070 0.138) 0.170 6.514 ( 2.264 2.264 -6.305) 7.071 6.529 ( 2.609 2.609 -5.233) 6.403 6.631 ( 0.146 0.146 4.415) 4.420 6.711 ( -0.646 -0.646 3.754) 3.864 6.882 ( -2.233 -2.233 0.525) 3.201 6.933 ( -1.341 -1.341 -1.753) 2.582 6.981 ( -1.370 -1.370 -1.190) 2.274 6.989 ( -1.709 -1.709 -1.492) 2.840 7.208 ( -0.064 -0.064 1.996) 1.998 7.314 ( 0.585 0.585 -0.839) 1.178 7.412 ( 0.379 0.379 5.251) 5.279 7.530 ( -3.655 -3.655 6.418) 8.241 7.824 ( 2.415 2.415 -4.889) 5.964 7.961 ( -1.445 -1.445 -4.279) 4.742 8.213 ( -0.300 -0.300 2.632) 2.666 8.248 ( 0.912 0.912 2.282) 2.622 8.388 ( -2.283 -2.283 -0.336) 3.247 8.538 ( -1.197 -1.197 -3.166) 3.590 15.736 ( -0.310 -0.310 2.042) 2.089 15.836 ( 0.594 0.594 0.085) 0.844 15.895 ( -0.284 -0.284 3.144) 3.170 16.236 ( 3.685 3.685 -7.676) 9.278 16.524 ( -0.275 -0.275 1.944) 1.982 16.654 ( -2.093 -2.093 -1.673) 3.400 16.689 ( -2.180 -2.180 -2.652) 4.067 16.790 ( -1.303 -1.303 -3.969) 4.376 16.846 ( -0.402 -0.402 1.459) 1.566 17.022 ( 0.362 0.362 7.266) 7.284 17.039 ( 0.042 0.042 0.290) 0.296 17.085 ( -0.838 -0.838 5.411) 5.540 17.320 ( -1.398 -1.398 6.390) 6.689 17.378 ( 2.909 2.909 -2.413) 4.769 17.781 ( -9.200 -9.200 -0.353) 13.016 18.264 ( 1.138 1.138 -7.969) 8.130 ======================= Grid point 112 (29/45) ======================= q-point: ( 0.44 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 0.637 -4.391 -1.440) 4.665 1.087 ( 3.116 2.887 2.788) 5.081 1.173 ( 0.238 0.491 -5.276) 5.304 1.236 ( -2.167 -3.023 0.456) 3.747 1.356 ( 2.738 0.979 -1.009) 3.078 1.418 ( -1.340 1.389 -3.160) 3.703 1.623 ( -0.011 8.974 6.233) 10.926 1.770 ( -3.799 -2.527 4.768) 6.599 1.869 ( -0.016 -5.114 6.147) 7.996 1.892 ( -0.049 -3.804 1.124) 3.967 1.929 ( 7.498 1.787 5.477) 9.455 1.994 ( 0.211 1.290 1.151) 1.742 2.058 ( -0.914 -0.700 2.991) 3.205 2.176 ( -2.442 -5.359 -1.877) 6.181 2.344 ( 0.742 1.452 -1.634) 2.309 2.426 ( -1.498 -1.364 0.774) 2.169 2.432 ( -4.025 -2.965 1.890) 5.345 2.587 ( 2.400 6.534 -5.090) 8.623 2.752 ( 1.679 1.604 -6.983) 7.359 2.786 ( -1.091 0.839 -8.185) 8.300 3.198 ( -1.070 -4.147 2.921) 5.184 3.339 ( 1.340 6.578 1.161) 6.813 4.895 ( 3.892 0.161 4.620) 6.044 4.984 ( -2.949 -1.416 -0.100) 3.273 5.062 ( 0.732 -0.915 2.864) 3.094 5.080 ( -0.889 -2.955 4.733) 5.650 5.581 ( -0.033 10.645 -7.901) 13.256 5.705 ( 5.220 3.173 -7.050) 9.328 5.853 ( -3.256 5.580 2.238) 6.837 6.006 ( 1.864 3.862 1.299) 4.481 6.180 ( 0.558 2.776 1.397) 3.158 6.191 ( 0.378 1.887 0.001) 1.924 6.545 ( 0.901 4.453 -6.700) 8.095 6.565 ( 1.008 3.848 -6.491) 7.613 6.640 ( 0.497 -2.317 5.433) 5.927 6.707 ( 0.007 -4.606 4.332) 6.323 6.855 ( -0.674 -4.045 0.589) 4.143 6.915 ( -0.444 -3.767 -1.664) 4.142 6.945 ( -1.503 -1.607 -1.968) 2.952 6.967 ( -0.737 -3.000 -1.941) 3.648 7.205 ( -0.120 -0.264 2.114) 2.134 7.319 ( 0.074 0.519 -0.845) 0.994 7.423 ( 0.736 0.058 7.698) 7.733 7.474 ( -1.940 -3.027 7.153) 8.006 7.872 ( 2.172 2.651 -4.929) 6.003 7.931 ( -1.536 0.245 -4.496) 4.757 8.207 ( -0.236 -1.577 1.533) 2.212 8.262 ( 0.409 -2.983 0.108) 3.013 8.353 ( -1.118 -0.052 1.420) 1.809 8.522 ( -0.404 -1.062 -2.392) 2.649 15.732 ( -0.122 -1.490 1.744) 2.297 15.841 ( 0.033 0.761 -0.606) 0.973 15.899 ( 0.302 0.669 3.235) 3.317 16.289 ( 1.515 6.293 -7.214) 9.692 16.524 ( 0.322 1.394 1.399) 2.001 16.614 ( -1.649 -2.156 -1.035) 2.905 16.675 ( 0.500 -3.447 -3.168) 4.708 16.751 ( -2.013 -3.937 -6.226) 7.637 16.843 ( -0.017 -2.395 2.465) 3.437 16.979 ( -1.619 4.399 7.082) 8.492 17.049 ( 0.115 -1.422 -2.019) 2.472 17.125 ( 2.153 -5.440 6.525) 8.763 17.301 ( -0.548 -0.278 11.327) 11.343 17.436 ( 2.826 1.741 -4.062) 5.245 17.627 ( -5.824 -7.084 0.071) 9.171 18.276 ( 0.284 1.625 -8.610) 8.767 ======================= Grid point 121 (30/45) ======================= q-point: ( 0.44 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -1.901 -1.901 1.795) 3.233 1.117 ( -0.037 -0.037 -3.719) 3.720 1.169 ( 0.634 0.634 2.908) 3.044 1.194 ( -1.441 -1.441 3.219) 3.809 1.414 ( 3.315 3.315 -3.544) 5.877 1.444 ( 0.482 0.482 -4.447) 4.499 1.698 ( -2.018 -2.018 4.678) 5.480 1.768 ( 3.290 3.290 2.238) 5.162 1.784 ( -2.659 -2.659 4.939) 6.208 1.849 ( -0.865 -0.865 -0.803) 1.463 1.989 ( 3.747 3.747 8.901) 10.359 1.999 ( -0.029 -0.029 1.125) 1.126 2.048 ( -1.336 -1.336 5.840) 6.138 2.094 ( -2.501 -2.501 -1.328) 3.778 2.359 ( 0.281 0.281 0.444) 0.595 2.365 ( -2.595 -2.595 1.786) 4.082 2.414 ( -0.386 -0.386 0.840) 1.002 2.688 ( 2.934 2.934 -5.682) 7.035 2.778 ( 1.190 1.190 -8.820) 8.979 2.793 ( -0.188 -0.188 -9.112) 9.116 3.139 ( -1.626 -1.626 3.655) 4.318 3.422 ( 2.117 2.117 -2.532) 3.921 4.907 ( 1.535 1.535 8.449) 8.723 4.949 ( -2.412 -2.412 8.431) 9.095 5.030 ( -1.300 -1.300 1.800) 2.574 5.065 ( 0.252 0.252 0.076) 0.364 5.735 ( 2.877 2.877 -9.510) 10.343 5.743 ( 2.375 2.375 -10.001) 10.550 5.945 ( 3.507 3.507 2.804) 5.697 6.079 ( 2.618 2.618 -0.909) 3.812 6.206 ( 0.814 0.814 -0.062) 1.152 6.218 ( 0.101 0.101 0.508) 0.528 6.595 ( -0.365 -0.365 6.458) 6.479 6.609 ( 0.553 0.553 -1.435) 1.634 6.631 ( -1.102 -1.102 -0.124) 1.563 6.634 ( 1.038 1.038 -7.612) 7.752 6.798 ( -1.643 -1.643 0.681) 2.422 6.851 ( -2.199 -2.199 -1.070) 3.289 6.920 ( -0.946 -0.946 -2.206) 2.579 6.923 ( -1.139 -1.139 -2.068) 2.621 7.200 ( -0.175 -0.175 2.234) 2.248 7.323 ( 0.066 0.066 -0.912) 0.916 7.425 ( 0.269 0.269 8.920) 8.928 7.437 ( -1.047 -1.047 9.353) 9.469 7.914 ( 1.561 1.561 -4.614) 5.115 7.932 ( -0.230 -0.230 -4.380) 4.392 8.182 ( -0.794 -0.794 0.531) 1.243 8.212 ( -1.618 -1.618 -0.281) 2.306 8.355 ( 0.132 0.132 1.409) 1.421 8.508 ( -0.387 -0.387 -2.185) 2.253 15.713 ( -0.454 -0.454 1.634) 1.756 15.849 ( 0.151 0.151 -1.650) 1.664 15.913 ( 0.542 0.542 3.769) 3.846 16.397 ( 3.988 3.988 -10.503) 11.921 16.554 ( 1.349 1.349 0.082) 1.909 16.581 ( -1.211 -1.211 -0.723) 1.859 16.631 ( -0.812 -0.812 -2.162) 2.448 16.668 ( -3.818 -3.818 -4.510) 7.035 16.798 ( -1.764 -1.764 2.667) 3.653 17.029 ( -0.369 -0.369 -2.594) 2.646 17.049 ( 0.785 0.785 7.016) 7.103 17.059 ( -0.247 -0.247 6.928) 6.936 17.298 ( -0.040 -0.040 16.109) 16.109 17.463 ( 1.224 1.224 -3.952) 4.315 17.515 ( -4.007 -4.007 -2.255) 6.099 18.296 ( 0.451 0.451 -9.241) 9.263 ======================= Grid point 162 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.000 -0.000 12.499) 12.499 0.503 ( 0.000 0.000 12.499) 12.499 0.731 ( -0.000 -0.000 -11.291) 11.291 0.731 ( 0.000 -0.000 -11.291) 11.291 1.082 ( -0.000 0.000 26.681) 26.681 1.383 ( -0.000 0.000 3.727) 3.727 1.454 ( -0.000 0.000 -3.434) 3.434 1.569 ( -0.000 -0.000 -24.039) 24.039 1.717 ( 0.000 0.000 9.700) 9.700 1.717 ( 0.000 -0.000 9.700) 9.700 1.870 ( 0.000 0.000 -6.705) 6.705 1.870 ( -0.000 -0.000 -6.705) 6.705 2.312 ( -0.000 -0.000 6.907) 6.907 2.312 ( 0.000 0.000 6.907) 6.907 2.464 ( 0.000 0.000 -7.610) 7.610 2.464 ( 0.000 0.000 -7.610) 7.610 2.958 ( 0.000 0.000 9.731) 9.731 2.958 ( 0.000 -0.000 9.731) 9.731 3.015 ( -0.000 0.000 12.003) 12.003 3.172 ( 0.000 0.000 -12.156) 12.156 3.172 ( 0.000 0.000 -12.156) 12.156 3.212 ( -0.000 0.000 -8.429) 8.429 4.377 ( 0.000 0.000 1.682) 1.682 4.410 ( 0.000 0.000 -1.690) 1.690 5.292 ( 0.000 0.000 19.040) 19.040 5.292 ( 0.000 0.000 19.040) 19.040 5.655 ( -0.000 0.000 -18.040) 18.040 5.655 ( 0.000 0.000 -18.040) 18.040 5.932 ( -0.000 0.000 4.375) 4.375 6.026 ( 0.000 0.000 -5.235) 5.235 6.184 ( -0.000 0.000 2.267) 2.267 6.232 ( 0.000 0.000 -2.574) 2.574 6.510 ( 0.000 0.000 0.372) 0.372 6.516 ( -0.000 -0.000 -0.305) 0.305 6.563 ( -0.000 0.000 0.118) 0.118 6.568 ( 0.000 0.000 -0.398) 0.398 6.760 ( 0.000 0.000 4.871) 4.871 6.846 ( 0.000 -0.000 -3.885) 3.885 6.981 ( -0.000 -0.000 1.628) 1.628 6.981 ( 0.000 0.000 1.628) 1.628 7.013 ( 0.000 0.000 -1.581) 1.581 7.013 ( 0.000 0.000 -1.581) 1.581 7.465 ( 0.000 0.000 2.141) 2.141 7.505 ( 0.000 0.000 -1.865) 1.865 8.169 ( -0.000 -0.000 10.247) 10.247 8.169 ( 0.000 0.000 10.247) 10.247 8.169 ( -0.000 -0.000 1.031) 1.031 8.188 ( 0.000 0.000 -0.919) 0.919 8.355 ( 0.000 -0.000 -8.666) 8.666 8.355 ( 0.000 0.000 -8.666) 8.666 15.755 ( 0.000 0.000 6.670) 6.670 15.755 ( 0.000 0.000 6.670) 6.670 15.911 ( 0.000 0.000 -9.460) 9.460 15.911 ( 0.000 0.000 -9.460) 9.460 16.676 ( 0.000 0.000 0.225) 0.225 16.687 ( 0.000 0.000 -0.955) 0.955 16.796 ( 0.000 0.000 3.906) 3.906 16.840 ( 0.000 0.000 1.747) 1.747 16.867 ( 0.000 0.000 -1.061) 1.061 16.876 ( 0.000 0.000 -4.204) 4.204 17.078 ( 0.000 0.000 13.231) 13.231 17.078 ( 0.000 0.000 13.231) 13.231 17.309 ( 0.000 0.000 -10.412) 10.412 17.309 ( -0.000 -0.000 -10.412) 10.412 18.577 ( -0.000 0.000 3.290) 3.290 18.639 ( 0.000 0.000 -3.000) 3.000 ======================= Grid point 163 (32/45) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 5.382 0.000 10.453) 11.758 0.573 ( 5.876 0.000 10.819) 12.311 0.784 ( 5.694 0.000 -9.822) 11.354 0.805 ( 7.264 0.000 -10.562) 12.818 1.138 ( 5.239 0.000 23.425) 24.004 1.392 ( 0.840 0.000 2.895) 3.014 1.456 ( 0.458 0.000 -2.586) 2.626 1.577 ( 1.000 0.000 -21.015) 21.039 1.734 ( 1.653 0.000 8.240) 8.404 1.780 ( 6.227 0.000 8.424) 10.476 1.864 ( -0.785 0.000 -5.677) 5.731 1.917 ( 4.421 0.000 -6.272) 7.673 2.291 ( -2.006 0.000 6.175) 6.492 2.314 ( 0.096 0.000 7.166) 7.167 2.439 ( -2.468 0.000 -7.422) 7.822 2.470 ( 0.477 0.000 -7.435) 7.450 2.847 ( -8.611 0.000 10.980) 13.954 2.925 ( -3.640 0.000 8.346) 9.106 3.030 ( -1.180 0.000 5.175) 5.308 3.078 ( -9.322 0.000 -10.658) 14.159 3.175 ( -2.248 0.000 -3.212) 3.921 3.176 ( 0.858 0.000 -9.182) 9.222 4.428 ( 5.217 0.000 2.020) 5.594 4.476 ( 6.551 0.000 -2.851) 7.144 5.273 ( -2.138 0.000 15.611) 15.757 5.282 ( -1.006 0.000 18.145) 18.173 5.571 ( -7.579 0.000 -14.326) 16.207 5.628 ( -2.582 0.000 -16.663) 16.862 5.902 ( -2.908 0.000 4.288) 5.181 5.998 ( -2.243 0.000 -5.412) 5.858 6.197 ( 0.563 0.000 2.871) 2.926 6.256 ( 1.879 0.000 -3.353) 3.844 6.514 ( -4.132 0.000 0.453) 4.157 6.523 ( -1.722 0.000 -0.252) 1.740 6.539 ( 0.652 0.000 1.097) 1.276 6.570 ( 4.699 0.000 -1.999) 5.106 6.776 ( 1.736 0.000 5.121) 5.407 6.865 ( 1.930 0.000 -3.970) 4.415 7.005 ( 1.928 0.000 1.388) 2.375 7.010 ( 2.050 0.000 0.722) 2.173 7.046 ( 3.297 0.000 -0.806) 3.394 7.058 ( 4.217 0.000 -2.138) 4.728 7.462 ( -0.273 0.000 2.344) 2.360 7.506 ( 0.270 0.000 -2.177) 2.194 8.124 ( -4.332 0.000 2.005) 4.774 8.149 ( -2.962 0.000 0.772) 3.061 8.194 ( 2.260 0.000 9.517) 9.781 8.202 ( 2.084 0.000 7.562) 7.843 8.374 ( 1.897 0.000 -8.210) 8.426 8.386 ( 2.652 0.000 -9.661) 10.018 15.762 ( 0.673 0.000 6.163) 6.200 15.788 ( 3.028 0.000 7.431) 8.024 15.905 ( -0.563 0.000 -8.555) 8.573 15.962 ( 4.277 0.000 -10.491) 11.329 16.692 ( 1.565 0.000 0.806) 1.761 16.714 ( 2.628 0.000 -1.579) 3.066 16.768 ( -2.790 0.000 3.494) 4.471 16.813 ( -1.988 0.000 3.002) 3.601 16.829 ( -3.853 0.000 -2.112) 4.394 16.857 ( -1.029 0.000 -1.939) 2.195 17.103 ( 1.917 0.000 11.065) 11.230 17.127 ( 4.470 0.000 11.354) 12.202 17.316 ( 0.630 0.000 -10.046) 10.066 17.330 ( 1.969 0.000 -8.786) 9.004 18.455 ( -10.778 0.000 5.815) 12.247 18.549 ( -8.837 0.000 -3.990) 9.695 ======================= Grid point 164 (33/45) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 5.354 0.000 5.763) 7.867 0.691 ( 7.868 0.000 4.620) 9.124 0.944 ( 10.135 0.000 -4.359) 11.033 0.977 ( 9.649 0.000 -7.487) 12.213 1.248 ( 5.055 0.000 14.212) 15.084 1.407 ( 0.432 0.000 -1.395) 1.461 1.488 ( 3.451 0.000 1.604) 3.805 1.616 ( 3.046 0.000 -12.128) 12.505 1.768 ( 1.344 0.000 4.149) 4.361 1.828 ( -3.328 0.000 -2.492) 4.157 1.936 ( 9.435 0.000 5.352) 10.847 2.017 ( 5.449 0.000 -4.311) 6.948 2.247 ( -2.175 0.000 3.956) 4.515 2.308 ( -0.898 0.000 6.308) 6.372 2.389 ( -1.883 0.000 -5.055) 5.394 2.478 ( 0.172 0.000 -6.056) 6.059 2.668 ( -9.288 0.000 8.460) 12.564 2.805 ( -8.766 0.000 -0.418) 8.775 2.897 ( -8.253 0.000 -1.293) 8.353 2.959 ( -5.764 0.000 -1.582) 5.977 3.129 ( -2.465 0.000 3.500) 4.281 3.208 ( 2.243 0.000 -6.109) 6.508 4.564 ( 8.459 0.000 2.988) 8.971 4.644 ( 10.439 0.000 -5.105) 11.620 5.212 ( -3.898 0.000 8.487) 9.340 5.252 ( -2.326 0.000 13.020) 13.226 5.412 ( -7.730 0.000 -6.371) 10.017 5.565 ( -3.778 0.000 -13.128) 13.660 5.833 ( -4.019 0.000 5.844) 7.092 5.958 ( -1.760 0.000 -6.900) 7.121 6.188 ( -1.336 0.000 4.698) 4.885 6.279 ( 0.256 0.000 -4.847) 4.854 6.401 ( -7.022 0.000 1.894) 7.273 6.437 ( -5.243 0.000 -1.645) 5.495 6.620 ( 5.930 0.000 3.108) 6.695 6.694 ( 7.273 0.000 -4.269) 8.433 6.825 ( 3.179 0.000 5.301) 6.181 6.916 ( 3.209 0.000 -4.095) 5.203 7.045 ( 2.099 0.000 0.789) 2.243 7.052 ( 2.157 0.000 0.075) 2.159 7.117 ( 3.527 0.000 0.261) 3.537 7.136 ( 3.402 0.000 -1.766) 3.834 7.459 ( 0.149 0.000 3.167) 3.171 7.521 ( 1.531 0.000 -3.202) 3.549 8.014 ( -6.838 0.000 3.062) 7.492 8.066 ( -5.406 0.000 -2.168) 5.824 8.245 ( 2.896 0.000 7.705) 8.232 8.248 ( 2.313 0.000 6.941) 7.316 8.423 ( 3.029 0.000 -6.501) 7.172 8.432 ( 1.690 0.000 -8.088) 8.262 15.783 ( 1.617 0.000 4.816) 5.080 15.846 ( 2.120 0.000 6.497) 6.834 15.900 ( 0.633 0.000 -4.648) 4.691 16.031 ( 2.067 0.000 -9.385) 9.610 16.699 ( -3.909 0.000 3.298) 5.115 16.721 ( 0.398 0.000 1.634) 1.682 16.745 ( -0.899 0.000 1.214) 1.510 16.763 ( -1.812 0.000 -2.381) 2.992 16.820 ( 4.105 0.000 -0.891) 4.200 16.838 ( -0.526 0.000 -1.880) 1.952 17.132 ( 0.765 0.000 8.957) 8.990 17.220 ( 4.097 0.000 6.965) 8.081 17.333 ( 1.675 0.000 -7.703) 7.883 17.374 ( 2.459 0.000 -4.351) 4.998 18.241 ( -10.239 0.000 4.752) 11.288 18.335 ( -12.468 0.000 -4.508) 13.258 ======================= Grid point 165 (34/45) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 4.846 0.000 4.189) 6.405 0.858 ( 9.118 0.000 -1.477) 9.237 1.140 ( 9.577 0.000 -1.447) 9.685 1.140 ( 6.255 0.000 -3.083) 6.973 1.309 ( 1.935 0.000 3.897) 4.351 1.404 ( -0.750 0.000 -5.453) 5.504 1.586 ( 5.599 0.000 5.567) 7.896 1.680 ( 2.284 0.000 -4.131) 4.720 1.739 ( -4.571 0.000 0.842) 4.648 1.762 ( -2.277 0.000 -1.016) 2.493 2.116 ( 5.013 0.000 -0.830) 5.082 2.125 ( 9.707 0.000 1.878) 9.887 2.221 ( -0.463 0.000 3.436) 3.467 2.308 ( 2.012 0.000 3.583) 4.109 2.377 ( 0.204 0.000 -0.981) 1.002 2.457 ( -3.243 0.000 2.980) 4.405 2.527 ( -3.983 0.000 -2.765) 4.849 2.623 ( -9.444 0.000 -5.100) 10.733 2.749 ( -7.501 0.000 2.666) 7.961 2.826 ( -7.594 0.000 -3.685) 8.441 3.085 ( -1.986 0.000 10.037) 10.232 3.252 ( 2.172 0.000 -7.145) 7.468 4.731 ( 8.183 0.000 4.715) 9.444 4.856 ( 11.044 0.000 -7.193) 13.180 5.139 ( -3.326 0.000 1.506) 3.651 5.174 ( -5.504 0.000 -0.225) 5.508 5.324 ( -1.146 0.000 6.584) 6.683 5.484 ( -4.717 0.000 -8.515) 9.735 5.752 ( -4.415 0.000 8.888) 9.924 5.928 ( -1.447 0.000 -8.714) 8.833 6.155 ( -1.933 0.000 6.408) 6.693 6.266 ( -6.338 0.000 3.455) 7.219 6.271 ( -0.768 0.000 -5.719) 5.770 6.340 ( -4.439 0.000 -3.667) 5.758 6.737 ( 5.460 0.000 3.694) 6.592 6.820 ( 5.361 0.000 -4.482) 6.987 6.893 ( 3.716 0.000 5.089) 6.301 6.980 ( 3.299 0.000 -3.974) 5.164 7.079 ( 1.340 0.000 0.339) 1.382 7.086 ( 1.203 0.000 -0.286) 1.236 7.171 ( 2.031 0.000 0.623) 2.124 7.186 ( 1.855 0.000 -0.955) 2.086 7.476 ( 1.793 0.000 5.096) 5.402 7.573 ( 4.012 0.000 -4.773) 6.235 7.873 ( -7.545 0.000 3.684) 8.396 7.948 ( -6.772 0.000 -3.907) 7.819 8.284 ( 1.364 0.000 4.403) 4.610 8.302 ( 2.877 0.000 4.459) 5.306 8.445 ( -0.259 0.000 -3.309) 3.319 8.479 ( 2.565 0.000 -4.817) 5.457 15.826 ( 2.838 0.000 3.027) 4.149 15.862 ( 0.185 0.000 2.373) 2.380 15.928 ( 1.418 0.000 1.230) 1.877 16.031 ( -1.919 0.000 -5.487) 5.813 16.631 ( -2.966 0.000 3.909) 4.906 16.701 ( -0.980 0.000 -3.168) 3.316 16.719 ( -1.228 0.000 2.065) 2.403 16.755 ( -0.649 0.000 -1.913) 2.020 16.855 ( 2.173 0.000 2.084) 3.011 16.926 ( 6.208 0.000 -4.519) 7.678 17.130 ( -0.860 0.000 6.875) 6.929 17.239 ( -1.870 0.000 -2.561) 3.172 17.410 ( 5.790 0.000 -0.374) 5.802 17.418 ( 1.953 0.000 1.478) 2.449 18.083 ( -6.047 0.000 -1.040) 6.136 18.101 ( -11.235 0.000 -2.200) 11.449 ======================= Grid point 166 (35/45) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 2.389 0.000 5.120) 5.650 1.020 ( 6.726 0.000 -8.394) 10.757 1.178 ( -1.786 0.000 5.374) 5.663 1.292 ( 5.793 0.000 -0.334) 5.803 1.360 ( 2.871 0.000 -2.270) 3.660 1.378 ( -1.989 0.000 -7.563) 7.820 1.622 ( -3.482 0.000 0.454) 3.512 1.637 ( -1.164 0.000 -0.546) 1.285 1.727 ( 0.296 0.000 2.104) 2.125 1.749 ( 1.523 0.000 0.439) 1.585 2.217 ( 0.151 0.000 4.754) 4.756 2.220 ( 5.133 0.000 2.522) 5.719 2.275 ( 3.773 0.000 7.060) 8.005 2.363 ( 1.664 0.000 3.655) 4.016 2.400 ( 2.651 0.000 -4.146) 4.922 2.413 ( 1.582 0.000 -1.655) 2.289 2.458 ( -6.842 0.000 -3.836) 7.844 2.482 ( -2.685 0.000 -7.115) 7.605 2.617 ( -5.366 0.000 3.471) 6.391 2.693 ( -4.966 0.000 -3.921) 6.327 3.057 ( -0.775 0.000 13.801) 13.823 3.284 ( 0.938 0.000 -8.589) 8.640 4.850 ( 3.507 0.000 6.696) 7.558 5.036 ( 6.087 0.000 -6.357) 8.801 5.087 ( -2.721 0.000 -1.225) 2.984 5.096 ( -0.805 0.000 -7.004) 7.050 5.336 ( 1.313 0.000 3.719) 3.944 5.393 ( -3.887 0.000 -2.719) 4.744 5.673 ( -2.959 0.000 13.271) 13.597 5.906 ( -0.719 0.000 -10.057) 10.082 6.122 ( -1.231 0.000 7.894) 7.989 6.182 ( -2.140 0.000 4.049) 4.580 6.257 ( -0.510 0.000 -5.711) 5.734 6.280 ( -1.586 0.000 -5.754) 5.969 6.810 ( 1.960 0.000 3.685) 4.174 6.890 ( 1.835 0.000 -4.160) 4.546 6.954 ( 2.043 0.000 4.477) 4.922 7.031 ( 1.592 0.000 -3.480) 3.826 7.094 ( 0.225 0.000 -0.143) 0.267 7.097 ( 0.085 0.000 -0.500) 0.507 7.196 ( 0.609 0.000 0.765) 0.978 7.209 ( 0.572 0.000 -0.591) 0.822 7.526 ( 2.714 0.000 8.212) 8.648 7.674 ( 6.182 0.000 -6.357) 8.868 7.744 ( -4.920 0.000 2.890) 5.706 7.812 ( -7.044 0.000 -4.457) 8.335 8.301 ( 0.426 0.000 2.896) 2.927 8.350 ( 1.805 0.000 -0.963) 2.046 8.429 ( -1.002 0.000 3.310) 3.459 8.514 ( 0.961 0.000 -4.198) 4.306 15.865 ( 0.185 0.000 3.999) 4.004 15.891 ( 3.869 0.000 1.147) 4.036 15.943 ( 0.253 0.000 -0.022) 0.254 15.971 ( -3.925 0.000 -2.010) 4.410 16.591 ( -1.036 0.000 4.701) 4.814 16.695 ( 0.143 0.000 -6.045) 6.047 16.703 ( -0.440 0.000 1.667) 1.724 16.738 ( -0.751 0.000 -2.152) 2.279 16.897 ( 1.538 0.000 5.851) 6.050 17.042 ( 5.210 0.000 -7.942) 9.498 17.109 ( -0.919 0.000 4.610) 4.700 17.177 ( -3.827 0.000 -2.856) 4.775 17.445 ( 0.759 0.000 5.804) 5.853 17.514 ( 3.833 0.000 -1.544) 4.133 17.929 ( -5.567 0.000 1.951) 5.899 18.007 ( -1.936 0.000 -5.884) 6.194 ======================= Grid point 172 (36/45) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 4.787 4.787 9.101) 11.343 0.640 ( 5.589 5.589 10.630) 13.246 0.794 ( 2.728 2.728 -7.931) 8.819 0.871 ( 5.863 5.863 -11.867) 14.476 1.200 ( 5.925 5.925 20.832) 22.454 1.406 ( 1.223 1.223 3.026) 3.486 1.459 ( 0.441 0.441 -2.380) 2.460 1.591 ( 1.543 1.543 -18.942) 19.067 1.757 ( 1.831 1.831 6.522) 7.017 1.812 ( 2.391 2.391 4.088) 5.305 1.872 ( 1.772 1.772 -0.443) 2.545 1.961 ( 4.070 4.070 -6.127) 8.407 2.265 ( -2.362 -2.362 4.868) 5.903 2.295 ( -2.175 -2.175 5.513) 6.313 2.419 ( -0.965 -0.965 -4.100) 4.322 2.495 ( 1.618 1.618 -8.051) 8.370 2.767 ( -7.622 -7.622 10.143) 14.801 2.855 ( -5.220 -5.220 4.043) 8.416 3.024 ( -6.702 -6.702 -3.246) 10.019 3.069 ( -4.287 -4.287 -2.732) 6.650 3.088 ( 1.753 1.753 2.343) 3.411 3.212 ( 1.282 1.282 -7.838) 8.045 4.477 ( 4.888 4.888 2.254) 7.271 4.533 ( 5.738 5.738 -3.513) 8.843 5.244 ( -3.144 -3.144 13.775) 14.475 5.252 ( -2.512 -2.512 12.585) 13.077 5.570 ( -2.347 -2.347 -10.934) 11.427 5.590 ( -1.695 -1.695 -12.159) 12.393 5.881 ( -1.972 -1.972 3.797) 4.711 5.974 ( -1.760 -1.760 -5.507) 6.043 6.211 ( 0.678 0.678 3.449) 3.579 6.276 ( 1.666 1.666 -3.443) 4.172 6.463 ( -4.052 -4.052 0.426) 5.746 6.481 ( -3.354 -3.354 -1.359) 4.934 6.573 ( 2.361 2.361 1.818) 3.802 6.609 ( 3.479 3.479 -2.026) 5.321 6.799 ( 2.277 2.277 4.759) 5.746 6.884 ( 1.883 1.883 -3.880) 4.706 6.990 ( -0.154 -0.154 0.863) 0.890 6.998 ( 0.073 0.073 -0.036) 0.110 7.096 ( 3.626 3.626 0.290) 5.136 7.117 ( 4.034 4.034 -1.968) 6.035 7.460 ( -0.164 -0.164 2.547) 2.558 7.509 ( 0.357 0.357 -2.474) 2.525 8.085 ( -3.931 -3.931 2.375) 6.045 8.117 ( -3.001 -3.001 -0.274) 4.252 8.221 ( 2.127 2.127 8.676) 9.182 8.221 ( 1.891 1.891 8.401) 8.816 8.379 ( 0.951 0.951 -7.429) 7.549 8.409 ( 1.817 1.817 -10.363) 10.676 15.768 ( 0.615 0.615 6.393) 6.452 15.811 ( 2.118 2.118 6.874) 7.499 15.921 ( 0.624 0.624 -8.978) 9.022 15.970 ( 1.425 1.425 -8.756) 8.985 16.700 ( 0.345 0.345 1.541) 1.617 16.728 ( 0.385 0.385 -1.043) 1.177 16.751 ( -1.107 -1.107 2.727) 3.145 16.789 ( -0.165 -0.165 -0.075) 0.246 16.834 ( -1.100 -1.100 -1.417) 2.104 16.847 ( -0.628 -0.628 -1.231) 1.518 17.121 ( 1.505 1.505 11.678) 11.870 17.136 ( 1.416 1.416 8.327) 8.565 17.327 ( 0.857 0.857 -7.769) 7.862 17.345 ( 1.483 1.483 -7.540) 7.826 18.368 ( -7.838 -7.838 5.890) 12.553 18.469 ( -7.839 -7.839 -4.397) 11.927 ======================= Grid point 173 (37/45) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 4.711 3.605 3.788) 7.038 0.754 ( 6.215 4.794 5.719) 9.711 0.915 ( 9.042 -1.970 -1.685) 9.406 1.006 ( 7.455 2.802 -9.956) 12.749 1.325 ( 5.418 7.613 12.189) 15.359 1.431 ( 1.542 1.303 1.935) 2.796 1.490 ( 3.210 -0.112 0.843) 3.321 1.640 ( 3.455 2.820 -12.148) 12.940 1.768 ( -1.175 0.930 1.146) 1.887 1.829 ( -0.476 -0.726 0.683) 1.105 1.974 ( 7.995 3.874 4.944) 10.167 2.053 ( 4.884 3.281 -4.126) 7.187 2.217 ( -1.977 -2.412 1.496) 3.459 2.244 ( -2.444 -5.439 3.747) 7.042 2.406 ( -0.655 1.389 0.131) 1.541 2.517 ( 0.148 2.775 -6.004) 6.616 2.600 ( -8.647 -6.519 6.984) 12.886 2.724 ( -8.118 -6.554 -1.928) 10.610 2.859 ( -8.660 -2.226 -1.148) 9.015 2.987 ( -5.297 -6.159 1.374) 8.239 3.093 ( -0.607 4.943 0.277) 4.987 3.253 ( 2.569 1.662 -3.472) 4.628 4.601 ( 7.423 3.996 2.549) 8.807 4.688 ( 10.102 4.141 -4.462) 11.794 5.168 ( -4.116 -3.855 6.283) 8.442 5.197 ( -3.189 -4.536 6.908) 8.859 5.454 ( -7.308 4.048 -4.668) 9.570 5.603 ( 1.157 1.166 -6.165) 6.381 5.820 ( -4.504 0.091 3.766) 5.872 5.951 ( -0.740 -0.869 -5.619) 5.733 6.204 ( -1.387 1.029 5.258) 5.534 6.300 ( 0.523 1.928 -4.551) 4.970 6.359 ( -5.898 -3.080 0.680) 6.688 6.417 ( -3.731 -2.480 -1.654) 4.776 6.635 ( 4.494 1.417 2.984) 5.577 6.696 ( 5.245 0.422 -2.558) 5.851 6.855 ( 3.145 2.712 3.484) 5.421 6.930 ( 2.780 1.239 -3.517) 4.651 7.005 ( 1.442 -2.477 0.729) 2.957 7.016 ( 1.511 -2.128 -0.386) 2.638 7.162 ( 2.938 3.091 0.832) 4.344 7.184 ( 2.847 3.392 -1.592) 4.706 7.460 ( 0.317 0.136 3.302) 3.320 7.526 ( 1.628 0.523 -3.357) 3.767 7.983 ( -6.468 -3.155 3.193) 7.873 8.040 ( -4.901 -2.580 -2.417) 6.043 8.262 ( 2.241 1.457 7.381) 7.850 8.263 ( 1.926 1.339 7.059) 7.438 8.409 ( 1.794 -0.776 -5.744) 6.067 8.443 ( 1.639 0.592 -8.666) 8.840 15.786 ( 1.330 0.309 5.268) 5.442 15.850 ( 1.294 0.243 4.822) 4.999 15.924 ( 0.398 2.281 -4.784) 5.315 16.009 ( 1.796 -1.931 -7.054) 7.531 16.671 ( -2.936 -2.117 2.512) 4.405 16.705 ( -1.903 -1.659 0.138) 2.528 16.760 ( 1.205 1.202 1.027) 1.988 16.778 ( -2.480 0.392 -1.007) 2.705 16.827 ( 0.084 0.840 -2.048) 2.215 16.863 ( 4.158 2.435 -1.352) 5.004 17.125 ( -0.646 0.031 7.373) 7.402 17.208 ( 4.871 -1.496 6.803) 8.499 17.336 ( 0.053 0.851 -5.849) 5.911 17.382 ( 2.191 0.191 -2.230) 3.133 18.207 ( -7.997 -3.185 2.575) 8.985 18.277 ( -11.296 -5.763 -3.933) 13.277 ======================= Grid point 174 (38/45) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 5.056 2.123 1.212) 5.616 0.881 ( 6.759 2.578 -0.441) 7.248 1.080 ( 6.582 -2.857 0.901) 7.232 1.149 ( 7.667 -1.297 -4.940) 9.212 1.375 ( 0.850 7.927 1.790) 8.171 1.469 ( 2.015 1.991 1.095) 3.037 1.555 ( 1.402 -1.753 2.557) 3.403 1.693 ( -1.484 0.997 -4.195) 4.560 1.739 ( 1.875 3.208 1.234) 3.916 1.814 ( -0.313 3.023 -0.801) 3.143 2.114 ( 3.158 0.505 0.261) 3.209 2.140 ( 5.539 -0.530 4.003) 6.854 2.218 ( 2.842 1.199 -2.474) 3.954 2.236 ( 2.366 -5.782 3.274) 7.053 2.378 ( -2.787 -1.603 3.227) 4.555 2.450 ( -3.919 -2.775 7.348) 8.778 2.504 ( -4.062 -1.110 -7.443) 8.551 2.593 ( -3.710 -2.168 -6.120) 7.478 2.700 ( -8.075 -1.704 -0.419) 8.264 2.845 ( -9.190 -2.596 1.064) 9.608 3.101 ( 1.431 4.040 3.349) 5.439 3.291 ( 1.173 2.378 -2.370) 3.556 4.744 ( 7.038 1.943 2.573) 7.741 4.899 ( 10.820 3.889 -4.591) 12.380 5.108 ( -1.543 -2.103 0.326) 2.628 5.138 ( -2.518 -5.012 1.883) 5.917 5.320 ( -6.028 3.442 -0.610) 6.968 5.611 ( -1.833 9.166 -2.268) 9.619 5.719 ( -4.598 -2.951 5.893) 8.036 5.934 ( -1.131 0.473 -6.165) 6.286 6.169 ( -1.850 1.259 6.402) 6.782 6.254 ( -4.598 -0.890 2.436) 5.279 6.297 ( -0.763 2.401 -5.254) 5.827 6.344 ( -3.499 0.327 -3.666) 5.078 6.731 ( 4.809 -0.486 3.686) 6.079 6.801 ( 5.363 -1.653 -1.993) 5.956 6.909 ( 2.348 1.382 1.958) 3.356 6.982 ( 2.444 -0.289 -2.775) 3.709 7.033 ( 1.242 -3.324 0.355) 3.566 7.044 ( 1.046 -3.126 -0.601) 3.351 7.204 ( 1.491 2.293 1.090) 2.944 7.225 ( 1.424 2.782 -1.089) 3.310 7.480 ( 1.935 0.465 4.845) 5.238 7.579 ( 3.949 0.607 -4.345) 5.902 7.848 ( -7.178 -2.348 3.585) 8.360 7.934 ( -6.010 -1.413 -4.060) 7.389 8.288 ( 0.840 0.336 4.171) 4.268 8.306 ( 2.225 0.347 4.358) 4.906 8.429 ( 0.092 -1.380 -2.453) 2.816 8.477 ( 1.822 -0.363 -5.354) 5.667 15.819 ( 1.955 -0.620 2.786) 3.460 15.860 ( 0.234 -0.418 3.158) 3.194 15.937 ( 0.476 0.916 -0.503) 1.148 16.024 ( -0.179 -0.305 -4.414) 4.428 16.613 ( -2.660 -1.619 2.928) 4.274 16.675 ( -1.115 -1.239 -1.457) 2.214 16.733 ( -1.774 -0.291 -0.340) 1.830 16.757 ( -1.242 -0.062 -2.149) 2.482 16.861 ( 3.138 1.202 2.027) 3.924 16.962 ( 5.439 2.905 -2.483) 6.647 17.100 ( -1.742 -2.230 4.796) 5.569 17.258 ( -1.276 1.459 -0.857) 2.119 17.367 ( 4.252 -3.157 -1.180) 5.425 17.424 ( 2.195 -0.378 3.709) 4.327 18.059 ( -9.898 -3.611 -1.160) 10.600 18.085 ( -5.343 -0.436 -3.252) 6.270 ======================= Grid point 175 (39/45) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 2.683 2.830 1.697) 4.253 0.993 ( 3.958 -1.986 -7.453) 8.670 1.152 ( 1.392 -1.093 5.555) 5.830 1.264 ( 2.789 -3.901 -3.812) 6.126 1.396 ( 1.457 8.447 3.900) 9.418 1.509 ( 2.672 2.419 -2.917) 4.636 1.534 ( -1.276 -4.856 0.878) 5.097 1.612 ( -5.473 1.533 -5.551) 7.945 1.788 ( 1.589 5.182 3.621) 6.518 1.828 ( 0.791 5.484 -0.617) 5.575 2.159 ( 2.832 -3.469 1.554) 4.740 2.205 ( 1.437 -3.886 5.496) 6.883 2.241 ( -1.817 -3.368 5.632) 6.810 2.323 ( 1.958 -4.842 -2.020) 5.600 2.358 ( 2.128 -0.869 0.098) 2.301 2.435 ( 4.515 -0.201 -1.079) 4.646 2.449 ( -0.738 1.590 -0.108) 1.757 2.542 ( -5.615 1.582 -3.030) 6.574 2.571 ( -1.811 -1.756 -3.555) 4.359 2.660 ( -8.868 -2.909 -1.153) 9.404 3.131 ( 1.162 6.303 8.761) 10.855 3.300 ( 0.004 1.170 -5.136) 5.267 4.850 ( 3.281 0.421 4.255) 5.389 5.014 ( 0.626 -2.041 -6.593) 6.930 5.106 ( 0.952 1.517 -1.775) 2.522 5.143 ( 0.244 4.596 -1.368) 4.801 5.282 ( 5.721 -2.002 1.149) 6.170 5.476 ( -10.266 4.608 -1.104) 11.307 5.698 ( 0.575 2.883 10.211) 10.625 5.911 ( -0.955 0.607 -8.439) 8.514 6.143 ( -0.759 2.114 7.246) 7.586 6.192 ( -1.683 1.033 4.634) 5.037 6.279 ( -0.835 2.132 -5.881) 6.311 6.299 ( -1.021 1.915 -6.155) 6.527 6.801 ( 2.127 -0.842 3.854) 4.482 6.878 ( 1.971 -1.342 -2.469) 3.432 6.947 ( 1.634 -0.690 2.527) 3.087 7.017 ( 0.956 -1.530 -2.781) 3.315 7.044 ( -0.037 -3.991 0.015) 3.991 7.053 ( 0.086 -3.591 -0.759) 3.672 7.222 ( 0.401 1.762 1.223) 2.182 7.242 ( 0.392 2.358 -0.884) 2.548 7.533 ( 3.034 0.794 7.502) 8.131 7.663 ( 2.949 -1.054 -2.889) 4.261 7.734 ( -2.239 -0.682 0.396) 2.374 7.814 ( -6.295 0.063 -4.797) 7.914 8.298 ( 0.209 -0.405 2.685) 2.723 8.343 ( 1.308 -0.828 -0.975) 1.829 8.420 ( -0.669 -0.863 3.455) 3.624 8.504 ( 0.795 -1.017 -4.185) 4.380 15.851 ( 0.937 -1.386 1.227) 2.075 15.869 ( 0.681 -2.164 2.745) 3.561 15.937 ( -0.244 0.632 1.774) 1.899 16.011 ( -0.800 2.784 -3.322) 4.407 16.579 ( -0.859 -1.074 4.079) 4.305 16.659 ( -0.521 -1.935 -2.642) 3.316 16.717 ( 0.032 -0.517 -1.851) 1.922 16.732 ( -1.135 -0.636 -2.515) 2.832 16.922 ( 2.543 2.279 5.379) 6.371 17.029 ( -0.215 -1.095 -0.071) 1.118 17.098 ( 3.593 -1.271 -0.554) 3.851 17.195 ( -4.395 2.065 -3.563) 6.023 17.435 ( 1.484 -1.208 3.345) 3.854 17.474 ( 2.719 -3.585 1.334) 4.693 17.903 ( -5.018 -2.570 3.601) 6.690 18.021 ( -1.598 1.194 -7.816) 8.066 ======================= Grid point 182 (40/45) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 4.238 4.238 2.967) 6.688 0.844 ( 4.649 4.649 -0.345) 6.583 0.925 ( 4.195 4.195 3.720) 7.002 1.076 ( 4.196 4.196 -10.472) 12.037 1.437 ( -0.432 -0.432 2.874) 2.938 1.477 ( -0.318 -0.318 -1.140) 1.225 1.511 ( 9.715 9.715 11.770) 18.091 1.713 ( 3.725 3.725 -6.456) 8.333 1.778 ( -0.287 -0.287 0.742) 0.846 1.833 ( 1.608 1.608 -1.952) 2.997 2.057 ( 3.811 3.811 5.507) 7.705 2.121 ( 1.686 1.686 -1.009) 2.589 2.148 ( -1.712 -1.712 1.135) 2.673 2.183 ( -0.114 -0.114 -2.950) 2.954 2.420 ( -0.567 -0.567 3.105) 3.207 2.438 ( -8.864 -8.864 8.857) 15.349 2.569 ( 1.686 1.686 -9.595) 9.887 2.580 ( -7.599 -7.599 -3.553) 11.318 2.810 ( -4.327 -4.327 1.824) 6.385 2.839 ( -6.389 -6.389 -1.039) 9.095 3.198 ( 3.245 3.245 3.663) 5.872 3.265 ( 1.115 1.115 -3.978) 4.280 4.713 ( 6.870 6.870 3.629) 10.371 4.794 ( 7.156 7.156 -4.584) 11.110 5.089 ( -3.588 -3.588 3.632) 6.240 5.119 ( -3.331 -3.331 0.217) 4.716 5.536 ( 0.056 0.056 -0.167) 0.184 5.563 ( -0.505 -0.505 -2.067) 2.187 5.851 ( 0.866 0.866 2.441) 2.731 5.928 ( -0.779 -0.779 -5.042) 5.161 6.209 ( -0.502 -0.502 6.033) 6.075 6.291 ( -3.857 -3.857 2.254) 5.902 6.338 ( 1.559 1.559 -5.039) 5.500 6.376 ( -1.172 -1.172 -4.410) 4.711 6.669 ( 2.173 2.173 3.515) 4.669 6.718 ( 2.004 2.004 -1.017) 3.011 6.906 ( 2.029 2.029 1.456) 3.217 6.946 ( 0.035 0.035 -1.613) 1.613 6.981 ( 0.198 0.198 -0.250) 0.376 6.991 ( -0.386 -0.386 -0.742) 0.922 7.213 ( 2.054 2.054 1.415) 3.231 7.240 ( 2.251 2.251 -1.464) 3.504 7.468 ( 0.881 0.881 4.000) 4.190 7.546 ( 1.763 1.763 -3.852) 4.588 7.901 ( -5.137 -5.137 3.800) 8.199 7.975 ( -3.888 -3.888 -3.712) 6.633 8.286 ( 0.736 0.736 5.622) 5.718 8.290 ( 1.240 1.240 6.762) 6.986 8.401 ( 0.028 0.028 -4.166) 4.166 8.453 ( 0.536 0.536 -7.872) 7.909 15.794 ( 0.502 0.502 5.064) 5.113 15.851 ( -0.190 -0.190 1.684) 1.706 15.971 ( -0.700 -0.700 -1.525) 1.818 15.981 ( 2.473 2.473 -5.610) 6.611 16.628 ( -2.347 -2.347 2.569) 4.197 16.668 ( -1.774 -1.774 -1.578) 2.963 16.759 ( -2.046 -2.046 -0.396) 2.921 16.772 ( -0.346 -0.346 -0.815) 0.950 16.855 ( 1.580 1.580 1.682) 2.797 16.916 ( 3.289 3.289 -4.438) 6.429 17.154 ( 0.158 0.158 6.580) 6.583 17.173 ( 1.020 1.020 3.779) 4.045 17.366 ( 0.998 0.998 -1.070) 1.771 17.369 ( -0.611 -0.611 0.324) 0.923 18.131 ( -8.742 -8.742 -1.706) 12.481 18.137 ( -3.708 -3.708 -2.755) 5.924 ======================= Grid point 183 (41/45) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 3.507 3.709 -0.676) 5.149 0.949 ( 4.916 3.366 -2.079) 6.310 1.038 ( 6.296 0.063 4.451) 7.711 1.156 ( 3.921 1.851 -6.805) 8.069 1.425 ( -0.603 -3.361 1.598) 3.770 1.463 ( -0.776 -3.580 -0.670) 3.724 1.618 ( -0.520 10.380 7.556) 12.850 1.772 ( 1.684 4.843 0.030) 5.128 1.806 ( 3.094 3.629 0.188) 4.772 1.877 ( 4.624 3.709 -2.225) 6.331 2.086 ( 0.300 -3.501 4.731) 5.893 2.100 ( -0.881 -4.709 2.458) 5.384 2.185 ( 2.427 3.262 -1.825) 4.456 2.268 ( 4.079 1.843 -2.241) 5.006 2.274 ( -3.935 -6.449 4.323) 8.704 2.360 ( -5.612 -6.868 -0.087) 8.870 2.482 ( -1.568 -0.449 0.427) 1.686 2.592 ( 0.248 0.974 -8.434) 8.494 2.678 ( -7.162 -1.354 -0.038) 7.289 2.748 ( -5.774 -5.641 0.309) 8.078 3.213 ( 0.659 5.955 0.600) 6.021 3.310 ( 1.726 -0.430 0.900) 1.994 4.820 ( 4.024 5.815 1.909) 7.325 4.979 ( 11.409 2.875 -0.675) 11.785 5.034 ( -2.853 -2.688 0.410) 3.941 5.090 ( 1.507 -0.423 -2.017) 2.553 5.422 ( -7.033 5.983 -0.862) 9.274 5.627 ( 1.147 -5.224 2.009) 5.714 5.797 ( -4.089 8.397 -0.659) 9.363 5.938 ( 0.558 -0.234 -2.499) 2.571 6.196 ( -0.443 1.587 5.175) 5.431 6.235 ( -1.721 -1.129 3.727) 4.258 6.352 ( -0.206 2.958 -5.498) 6.247 6.358 ( -0.868 1.359 -5.320) 5.559 6.723 ( 3.336 -0.152 4.017) 5.224 6.773 ( 3.613 -0.970 -0.133) 3.743 6.926 ( 0.256 -0.125 -0.155) 0.324 6.946 ( 0.306 -2.984 0.024) 3.000 6.983 ( -0.179 -2.032 -1.089) 2.312 6.995 ( -0.039 -1.845 -1.109) 2.153 7.239 ( 0.749 1.205 1.820) 2.307 7.270 ( 0.889 1.704 -1.365) 2.358 7.497 ( 2.233 1.462 5.170) 5.818 7.599 ( 3.599 1.515 -3.404) 5.180 7.794 ( -5.589 -2.926 3.593) 7.260 7.897 ( -4.224 -2.269 -5.092) 6.994 8.288 ( -0.380 -0.637 3.488) 3.566 8.307 ( 0.535 -0.503 3.067) 3.154 8.404 ( 0.096 -0.957 -0.536) 1.101 8.467 ( 0.859 -0.489 -5.356) 5.447 15.804 ( 0.440 -0.932 3.062) 3.231 15.844 ( -0.414 -1.028 0.603) 1.262 15.957 ( -0.229 0.951 1.877) 2.117 16.038 ( 2.494 1.928 -5.145) 6.034 16.583 ( -2.107 -1.296 2.204) 3.313 16.647 ( -0.523 -1.931 -1.918) 2.772 16.708 ( -2.898 -1.825 -0.127) 3.427 16.747 ( -1.894 -1.164 -2.805) 3.579 16.891 ( 2.334 1.319 2.711) 3.813 16.990 ( 3.932 -0.742 -3.130) 5.080 17.100 ( -3.125 3.242 5.348) 6.991 17.263 ( 4.894 -2.056 0.623) 5.345 17.322 ( -2.410 -0.171 0.885) 2.573 17.405 ( 1.702 -1.414 2.556) 3.381 17.962 ( -8.276 -5.997 2.673) 10.564 18.075 ( -2.545 -0.648 -8.208) 8.618 ======================= Grid point 184 (42/45) ======================= q-point: ( 0.44 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 4.183 1.514 -2.437) 5.072 0.995 ( -0.505 3.205 -3.271) 4.607 1.134 ( 2.916 -0.740 4.332) 5.274 1.216 ( 1.924 -0.996 -3.949) 4.504 1.424 ( 0.667 -4.980 0.786) 5.086 1.447 ( -0.910 -5.033 0.295) 5.123 1.583 ( -1.537 9.679 7.789) 12.518 1.737 ( -2.053 5.935 -6.921) 9.346 1.898 ( 4.288 6.226 2.264) 7.892 1.946 ( 0.250 7.056 1.054) 7.139 2.079 ( 0.390 -5.273 1.578) 5.518 2.105 ( -0.195 -6.492 4.052) 7.656 2.160 ( -2.361 -4.251 3.451) 5.962 2.222 ( -2.173 -4.345 -2.457) 5.444 2.324 ( 5.630 -3.443 4.155) 7.798 2.430 ( 7.983 1.288 -4.140) 9.084 2.473 ( -0.033 0.480 2.868) 2.909 2.525 ( -7.034 -1.384 2.157) 7.487 2.590 ( -4.419 0.398 -7.510) 8.723 2.619 ( -4.165 -0.349 -5.477) 6.889 3.248 ( 2.445 4.798 2.213) 5.823 3.311 ( -1.302 -0.044 0.906) 1.586 4.881 ( 2.397 2.888 1.230) 3.950 4.975 ( -2.580 -1.335 -3.147) 4.283 5.143 ( 5.101 2.069 2.003) 5.858 5.217 ( 8.102 1.503 3.800) 9.074 5.300 ( -3.455 4.689 -2.864) 6.490 5.527 ( -8.977 0.677 -4.080) 9.884 5.791 ( 1.708 6.379 5.072) 8.327 5.933 ( -0.754 1.809 -4.858) 5.239 6.196 ( 0.210 3.169 5.874) 6.677 6.218 ( -0.270 1.600 5.699) 5.925 6.333 ( -0.914 3.252 -6.503) 7.328 6.350 ( -0.287 3.236 -7.172) 7.874 6.781 ( 2.094 -1.202 4.488) 5.096 6.841 ( 2.539 -2.336 0.485) 3.485 6.923 ( -0.097 -1.889 -0.728) 2.027 6.955 ( 0.366 -4.397 0.668) 4.463 6.973 ( -1.350 -3.909 -1.304) 4.336 6.983 ( -0.328 -3.361 -2.174) 4.016 7.247 ( 0.126 0.740 2.014) 2.149 7.279 ( 0.174 1.356 -1.348) 1.919 7.555 ( 3.565 1.411 6.740) 7.754 7.642 ( -1.790 -0.848 4.197) 4.641 7.729 ( 1.450 0.385 -4.086) 4.353 7.813 ( -4.357 -0.073 -6.065) 7.468 8.279 ( -0.321 -1.666 2.182) 2.764 8.313 ( 0.145 -2.337 -0.998) 2.546 8.404 ( -0.075 -0.649 3.540) 3.599 8.481 ( 0.441 -1.183 -4.003) 4.197 15.811 ( 0.334 -2.339 1.739) 2.934 15.836 ( -0.405 -1.249 0.118) 1.318 15.960 ( 0.309 1.554 4.627) 4.891 16.069 ( 0.720 3.260 -5.759) 6.656 16.560 ( -0.196 -0.675 2.838) 2.923 16.627 ( -1.619 -1.492 -1.674) 2.765 16.681 ( 0.508 -2.775 -1.913) 3.408 16.710 ( -1.777 -1.841 -3.015) 3.954 16.944 ( 2.904 -1.057 2.815) 4.180 17.013 ( -2.416 -1.048 0.985) 2.812 17.086 ( 2.082 1.550 4.581) 5.265 17.249 ( -2.585 3.067 -4.807) 6.260 17.371 ( 3.662 -4.770 1.489) 6.195 17.423 ( -0.052 -1.758 2.174) 2.796 17.838 ( -3.875 -4.030 8.104) 9.845 18.042 ( -0.898 0.758 -11.447) 11.507 ======================= Grid point 192 (43/45) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 1.955 1.955 1.808) 3.303 0.992 ( 2.789 2.789 -5.120) 6.463 1.108 ( 4.939 4.939 4.514) 8.316 1.204 ( 2.595 2.595 -5.183) 6.350 1.358 ( -2.779 -2.779 1.199) 4.109 1.386 ( -3.198 -3.198 -1.878) 4.897 1.754 ( 1.411 1.411 6.606) 6.901 1.850 ( -0.095 -0.095 -2.794) 2.797 1.897 ( 9.221 9.221 7.096) 14.847 1.958 ( 4.014 4.014 0.214) 5.681 2.012 ( -3.339 -3.339 3.771) 6.043 2.017 ( -3.413 -3.413 3.812) 6.151 2.149 ( -3.990 -3.990 4.461) 7.194 2.221 ( -6.192 -6.192 -2.645) 9.147 2.269 ( 2.861 2.861 -1.463) 4.302 2.336 ( 5.162 5.162 -8.215) 10.990 2.476 ( -0.227 -0.227 3.831) 3.844 2.586 ( -3.170 -3.170 -2.290) 5.033 2.630 ( -1.990 -1.990 -3.981) 4.876 2.669 ( -3.072 -3.072 -3.296) 5.454 3.277 ( -0.613 -0.613 2.358) 2.512 3.310 ( 2.102 2.102 -0.421) 3.002 4.926 ( 2.641 2.641 4.080) 5.531 4.973 ( 1.002 1.002 -1.482) 2.050 5.074 ( 3.854 3.854 2.766) 6.112 5.125 ( 4.438 4.438 -1.216) 6.393 5.508 ( -2.088 -2.088 -1.953) 3.540 5.524 ( -1.047 -1.047 -2.846) 3.208 5.917 ( 0.780 0.780 0.435) 1.186 5.934 ( 3.008 3.008 -1.177) 4.413 6.223 ( 0.457 0.457 4.420) 4.467 6.231 ( 1.779 1.779 4.505) 5.160 6.384 ( 1.046 1.046 -6.067) 6.244 6.400 ( 1.580 1.580 -6.806) 7.164 6.731 ( 1.027 1.027 4.725) 4.943 6.770 ( 0.665 0.665 1.276) 1.585 6.895 ( -2.047 -2.047 0.631) 2.963 6.905 ( -1.502 -1.502 -0.917) 2.313 6.949 ( -2.407 -2.407 -1.483) 3.713 6.953 ( -2.187 -2.187 -1.800) 3.578 7.252 ( 0.213 0.213 2.310) 2.330 7.290 ( 0.489 0.489 -1.624) 1.765 7.534 ( 2.295 2.295 6.971) 7.690 7.636 ( 1.940 1.940 0.148) 2.747 7.746 ( -1.810 -1.810 0.908) 2.715 7.853 ( -2.142 -2.142 -6.594) 7.257 8.263 ( -1.657 -1.657 2.262) 3.256 8.284 ( -1.655 -1.655 0.579) 2.411 8.396 ( -0.049 -0.049 1.907) 1.909 8.462 ( -0.055 -0.055 -4.291) 4.292 15.785 ( -0.866 -0.866 2.756) 3.016 15.827 ( -0.743 -0.743 -1.291) 1.665 15.975 ( 1.014 1.014 5.005) 5.207 16.089 ( 2.956 2.956 -7.030) 8.179 16.564 ( -0.833 -0.833 2.307) 2.590 16.611 ( -1.158 -1.158 -2.500) 2.989 16.667 ( -2.587 -2.587 0.547) 3.700 16.709 ( -2.607 -2.607 -3.576) 5.136 16.901 ( 0.018 0.018 3.663) 3.663 16.978 ( 0.031 0.031 -4.122) 4.122 17.164 ( 0.798 0.798 6.865) 6.957 17.230 ( 1.081 1.081 4.330) 4.592 17.325 ( -0.590 -0.590 -0.736) 1.113 17.387 ( -0.045 -0.045 -1.458) 1.459 17.845 ( -5.776 -5.776 8.330) 11.667 18.061 ( -0.793 -0.793 -12.295) 12.346 ======================= Grid point 193 (44/45) ======================= q-point: ( 0.44 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 1.149 -0.340 2.364) 2.651 1.037 ( 0.950 -0.167 -5.369) 5.455 1.173 ( 1.869 5.134 2.712) 6.099 1.225 ( -0.684 1.849 -1.413) 2.426 1.345 ( 1.100 -2.775 0.194) 2.992 1.367 ( 0.773 -2.801 -1.976) 3.514 1.740 ( -1.468 5.833 5.077) 7.871 1.803 ( -2.939 1.628 -1.316) 3.609 1.942 ( -1.045 -7.790 3.460) 8.587 1.965 ( -1.267 -7.214 2.199) 7.647 2.016 ( 1.564 3.903 3.563) 5.511 2.067 ( 3.409 2.815 2.127) 4.906 2.117 ( -0.916 0.627 1.997) 2.285 2.160 ( 0.340 0.156 1.902) 1.938 2.309 ( 3.326 2.093 0.260) 3.938 2.462 ( 6.328 1.597 -6.583) 9.270 2.465 ( -2.789 -1.101 2.993) 4.237 2.491 ( -3.009 -1.815 4.140) 5.430 2.588 ( -4.824 -0.307 -8.044) 9.385 2.621 ( -0.393 -0.230 -8.274) 8.287 3.267 ( -0.073 -1.832 3.859) 4.272 3.333 ( 0.233 1.574 -1.944) 2.512 4.950 ( 1.398 3.656 0.947) 4.027 4.978 ( -1.128 1.769 -0.295) 2.118 5.177 ( 4.731 1.226 7.787) 9.193 5.221 ( 4.046 -0.488 8.687) 9.595 5.412 ( -3.666 5.679 -8.438) 10.811 5.518 ( -1.979 -1.150 -10.388) 10.637 5.914 ( 0.291 5.778 3.334) 6.677 5.984 ( 1.064 3.406 -2.725) 4.490 6.246 ( 1.450 1.730 5.790) 6.214 6.258 ( 0.543 2.419 5.785) 6.294 6.394 ( 0.221 2.908 -7.885) 8.407 6.411 ( -0.128 2.771 -8.368) 8.815 6.758 ( 1.326 -1.109 5.608) 5.868 6.793 ( 1.334 -2.466 3.580) 4.547 6.869 ( -0.733 -3.620 0.500) 3.727 6.884 ( -0.617 -2.863 -1.738) 3.405 6.897 ( -2.143 -3.432 -1.952) 4.493 6.914 ( -1.544 -3.572 -3.148) 5.005 7.252 ( -0.035 -0.008 2.514) 2.515 7.294 ( 0.048 0.316 -1.744) 1.773 7.584 ( 2.815 1.573 8.323) 8.926 7.636 ( -2.122 0.034 8.721) 8.976 7.752 ( 2.233 1.882 -7.026) 7.609 7.813 ( -2.181 0.014 -7.431) 7.744 8.236 ( -0.906 -2.596 1.365) 3.070 8.256 ( -0.918 -3.271 -0.710) 3.471 8.397 ( 0.047 -0.154 3.073) 3.077 8.463 ( 0.057 -0.705 -3.543) 3.613 15.774 ( -0.302 -1.477 2.418) 2.849 15.816 ( -0.292 -0.763 -1.839) 2.013 15.992 ( 0.618 1.725 6.331) 6.591 16.134 ( 1.375 3.417 -8.189) 8.979 16.556 ( 0.406 0.153 1.576) 1.635 16.600 ( -1.839 -1.358 -0.291) 2.305 16.624 ( 0.144 -2.724 -1.692) 3.210 16.660 ( -2.151 -3.128 -3.027) 4.855 16.903 ( 0.182 -2.348 3.735) 4.415 16.980 ( -0.009 -1.683 -3.842) 4.194 17.150 ( -0.566 3.837 8.881) 9.691 17.263 ( 0.221 -2.932 6.717) 7.333 17.326 ( 1.327 1.534 -6.737) 7.036 17.390 ( -0.064 -1.541 -2.949) 3.328 17.759 ( -2.613 -3.887 13.963) 14.728 18.049 ( -0.370 0.016 -14.501) 14.505 ======================= Grid point 202 (45/45) ======================= q-point: ( 0.44 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -0.761 -0.761 3.888) 4.034 1.022 ( -0.732 -0.732 -5.091) 5.195 1.252 ( 1.749 1.749 4.688) 5.301 1.261 ( 0.652 0.652 3.531) 3.650 1.338 ( 1.818 1.818 -3.880) 4.654 1.351 ( 0.847 0.847 -4.931) 5.075 1.798 ( -3.781 -3.781 4.799) 7.185 1.802 ( 0.635 0.635 1.397) 1.661 1.827 ( -0.643 -0.643 -1.165) 1.478 1.848 ( -3.605 -3.605 0.304) 5.107 2.025 ( -0.574 -0.574 1.537) 1.738 2.057 ( -1.320 -1.320 -1.752) 2.560 2.213 ( 3.897 3.897 9.623) 11.090 2.215 ( 4.622 4.622 12.487) 14.094 2.357 ( 1.590 1.590 -0.739) 2.367 2.414 ( -3.807 -3.807 3.593) 6.473 2.467 ( -0.206 -0.206 5.140) 5.148 2.511 ( 3.227 3.227 -12.369) 13.184 2.570 ( -1.969 -1.969 -11.339) 11.676 2.607 ( -0.756 -0.756 -8.778) 8.842 3.234 ( -1.110 -1.110 5.802) 6.011 3.345 ( 0.021 0.021 -5.327) 5.327 5.003 ( 1.837 1.837 1.497) 2.998 5.024 ( 1.733 1.733 -0.679) 2.542 5.190 ( 0.480 0.480 14.042) 14.059 5.206 ( -0.952 -0.952 13.750) 13.816 5.490 ( 1.216 1.216 -14.748) 14.848 5.499 ( 0.338 0.338 -14.502) 14.510 5.996 ( 2.441 2.441 2.604) 4.325 6.045 ( 2.104 2.104 -2.389) 3.816 6.274 ( 1.238 1.238 6.569) 6.798 6.286 ( 0.338 0.338 6.307) 6.325 6.437 ( 1.384 1.384 -9.511) 9.711 6.446 ( 0.648 0.648 -9.483) 9.527 6.742 ( -0.354 -0.354 6.726) 6.744 6.754 ( -1.393 -1.393 6.238) 6.542 6.815 ( -1.602 -1.602 0.974) 2.465 6.833 ( -1.696 -1.696 -0.923) 2.570 6.856 ( -1.052 -1.052 -4.408) 4.653 6.862 ( -1.513 -1.513 -4.220) 4.731 7.251 ( -0.094 -0.094 2.720) 2.723 7.296 ( 0.004 0.004 -1.924) 1.924 7.614 ( 1.403 1.403 10.013) 10.208 7.633 ( -0.514 -0.514 10.222) 10.248 7.791 ( 1.754 1.754 -8.042) 8.416 7.811 ( -0.311 -0.311 -7.997) 8.009 8.193 ( -1.419 -1.419 0.598) 2.094 8.204 ( -1.686 -1.686 -0.515) 2.440 8.395 ( -0.024 -0.024 2.705) 2.705 8.454 ( -0.222 -0.222 -3.187) 3.202 15.755 ( -0.467 -0.467 2.594) 2.677 15.807 ( -0.257 -0.257 -2.593) 2.618 16.019 ( 0.846 0.846 7.274) 7.371 16.188 ( 1.761 1.761 -10.255) 10.553 16.561 ( 0.309 0.309 0.829) 0.937 16.575 ( -1.011 -1.011 0.247) 1.450 16.591 ( -0.699 -0.699 -1.657) 1.930 16.605 ( -1.997 -1.997 -2.288) 3.635 16.869 ( -1.016 -1.016 4.518) 4.742 16.958 ( -0.573 -0.573 -4.480) 4.553 17.203 ( 0.767 0.767 8.467) 8.536 17.217 ( -0.640 -0.640 8.708) 8.755 17.356 ( 0.949 0.949 -7.062) 7.188 17.370 ( -0.479 -0.479 -6.481) 6.516 17.701 ( -1.746 -1.746 18.771) 18.933 18.047 ( -0.123 -0.123 -16.214) 16.215 =================== 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 3/26730 10.0 107.781 107.781 109.402 -0.000 -0.000 0.000 3/26730 20.0 23.160 23.160 28.449 -0.000 -0.000 0.000 3/26730 30.0 11.862 11.862 15.777 -0.000 -0.000 0.000 3/26730 40.0 7.900 7.900 10.854 -0.000 -0.000 0.000 3/26730 50.0 5.843 5.843 8.152 -0.000 -0.000 0.000 3/26730 60.0 4.589 4.589 6.454 -0.000 -0.000 0.000 3/26730 70.0 3.756 3.756 5.307 -0.000 -0.000 0.000 3/26730 80.0 3.170 3.170 4.492 -0.000 -0.000 0.000 3/26730 90.0 2.740 2.740 3.891 -0.000 -0.000 0.000 3/26730 100.0 2.413 2.413 3.433 -0.000 -0.000 0.000 3/26730 110.0 2.157 2.157 3.074 -0.000 -0.000 0.000 3/26730 120.0 1.952 1.952 2.786 -0.000 -0.000 0.000 3/26730 130.0 1.784 1.784 2.551 -0.000 -0.000 0.000 3/26730 140.0 1.644 1.644 2.356 -0.000 -0.000 0.000 3/26730 150.0 1.526 1.526 2.191 -0.000 -0.000 0.000 3/26730 160.0 1.425 1.425 2.050 -0.000 -0.000 0.000 3/26730 170.0 1.338 1.338 1.929 -0.000 -0.000 0.000 3/26730 180.0 1.261 1.261 1.822 -0.000 -0.000 0.000 3/26730 190.0 1.193 1.193 1.728 -0.000 -0.000 0.000 3/26730 200.0 1.133 1.133 1.644 -0.000 -0.000 0.000 3/26730 210.0 1.079 1.079 1.569 -0.000 -0.000 0.000 3/26730 220.0 1.031 1.031 1.501 -0.000 -0.000 0.000 3/26730 230.0 0.986 0.986 1.440 -0.000 -0.000 0.000 3/26730 240.0 0.946 0.946 1.383 -0.000 -0.000 0.000 3/26730 250.0 0.909 0.909 1.331 -0.000 -0.000 0.000 3/26730 260.0 0.875 0.875 1.283 -0.000 -0.000 0.000 3/26730 270.0 0.843 0.843 1.239 -0.000 -0.000 0.000 3/26730 280.0 0.814 0.814 1.198 -0.000 -0.000 0.000 3/26730 290.0 0.787 0.787 1.159 -0.000 -0.000 0.000 3/26730 300.0 0.761 0.761 1.123 -0.000 -0.000 0.000 3/26730 310.0 0.738 0.738 1.089 -0.000 -0.000 0.000 3/26730 320.0 0.715 0.715 1.057 -0.000 -0.000 0.000 3/26730 330.0 0.694 0.694 1.028 -0.000 -0.000 0.000 3/26730 340.0 0.675 0.675 0.999 -0.000 -0.000 0.000 3/26730 350.0 0.656 0.656 0.973 -0.000 -0.000 0.000 3/26730 360.0 0.638 0.638 0.947 -0.000 -0.000 0.000 3/26730 370.0 0.622 0.622 0.923 -0.000 -0.000 0.000 3/26730 380.0 0.606 0.606 0.900 -0.000 -0.000 0.000 3/26730 390.0 0.591 0.591 0.879 -0.000 -0.000 0.000 3/26730 400.0 0.576 0.576 0.858 -0.000 -0.000 0.000 3/26730 410.0 0.563 0.563 0.838 -0.000 -0.000 0.000 3/26730 420.0 0.550 0.550 0.819 -0.000 -0.000 0.000 3/26730 430.0 0.537 0.537 0.801 -0.000 -0.000 0.000 3/26730 440.0 0.526 0.526 0.784 -0.000 -0.000 0.000 3/26730 450.0 0.514 0.514 0.768 -0.000 -0.000 0.000 3/26730 460.0 0.503 0.503 0.752 -0.000 -0.000 0.000 3/26730 470.0 0.493 0.493 0.736 -0.000 -0.000 0.000 3/26730 480.0 0.483 0.483 0.722 -0.000 -0.000 0.000 3/26730 490.0 0.473 0.473 0.708 -0.000 -0.000 0.000 3/26730 500.0 0.464 0.464 0.694 -0.000 -0.000 0.000 3/26730 510.0 0.455 0.455 0.681 -0.000 -0.000 0.000 3/26730 520.0 0.447 0.447 0.669 -0.000 -0.000 0.000 3/26730 530.0 0.438 0.438 0.657 -0.000 -0.000 0.000 3/26730 540.0 0.430 0.430 0.645 -0.000 -0.000 0.000 3/26730 550.0 0.423 0.423 0.634 -0.000 -0.000 0.000 3/26730 560.0 0.415 0.415 0.623 -0.000 -0.000 0.000 3/26730 570.0 0.408 0.408 0.612 -0.000 -0.000 0.000 3/26730 580.0 0.401 0.401 0.602 -0.000 -0.000 0.000 3/26730 590.0 0.395 0.395 0.592 -0.000 -0.000 0.000 3/26730 600.0 0.388 0.388 0.583 -0.000 -0.000 0.000 3/26730 610.0 0.382 0.382 0.573 -0.000 -0.000 0.000 3/26730 620.0 0.376 0.376 0.564 -0.000 -0.000 0.000 3/26730 630.0 0.370 0.370 0.556 -0.000 -0.000 0.000 3/26730 640.0 0.364 0.364 0.547 -0.000 -0.000 0.000 3/26730 650.0 0.359 0.359 0.539 -0.000 -0.000 0.000 3/26730 660.0 0.354 0.354 0.531 -0.000 -0.000 0.000 3/26730 670.0 0.348 0.348 0.524 -0.000 -0.000 0.000 3/26730 680.0 0.343 0.343 0.516 -0.000 -0.000 0.000 3/26730 690.0 0.338 0.338 0.509 -0.000 -0.000 0.000 3/26730 700.0 0.334 0.334 0.502 -0.000 -0.000 0.000 3/26730 710.0 0.329 0.329 0.495 -0.000 -0.000 0.000 3/26730 720.0 0.325 0.325 0.488 -0.000 -0.000 0.000 3/26730 730.0 0.320 0.320 0.482 -0.000 -0.000 0.000 3/26730 740.0 0.316 0.316 0.475 -0.000 -0.000 0.000 3/26730 750.0 0.312 0.312 0.469 -0.000 -0.000 0.000 3/26730 760.0 0.308 0.308 0.463 -0.000 -0.000 0.000 3/26730 770.0 0.304 0.304 0.457 -0.000 -0.000 0.000 3/26730 780.0 0.300 0.300 0.451 -0.000 -0.000 0.000 3/26730 790.0 0.296 0.296 0.446 -0.000 -0.000 0.000 3/26730 800.0 0.293 0.293 0.440 -0.000 -0.000 0.000 3/26730 810.0 0.289 0.289 0.435 -0.000 -0.000 0.000 3/26730 820.0 0.285 0.285 0.430 -0.000 -0.000 0.000 3/26730 830.0 0.282 0.282 0.425 -0.000 -0.000 0.000 3/26730 840.0 0.279 0.279 0.420 -0.000 -0.000 0.000 3/26730 850.0 0.276 0.276 0.415 -0.000 -0.000 0.000 3/26730 860.0 0.272 0.272 0.410 -0.000 -0.000 0.000 3/26730 870.0 0.269 0.269 0.406 -0.000 -0.000 0.000 3/26730 880.0 0.266 0.266 0.401 -0.000 -0.000 0.000 3/26730 890.0 0.263 0.263 0.397 -0.000 -0.000 0.000 3/26730 900.0 0.260 0.260 0.392 -0.000 -0.000 0.000 3/26730 910.0 0.258 0.258 0.388 -0.000 -0.000 0.000 3/26730 920.0 0.255 0.255 0.384 -0.000 -0.000 0.000 3/26730 930.0 0.252 0.252 0.380 -0.000 -0.000 0.000 3/26730 940.0 0.249 0.249 0.376 -0.000 -0.000 0.000 3/26730 950.0 0.247 0.247 0.372 -0.000 -0.000 0.000 3/26730 960.0 0.244 0.244 0.368 -0.000 -0.000 0.000 3/26730 970.0 0.242 0.242 0.364 -0.000 -0.000 0.000 3/26730 980.0 0.239 0.239 0.361 -0.000 -0.000 0.000 3/26730 990.0 0.237 0.237 0.357 -0.000 -0.000 0.000 3/26730 1000.0 0.235 0.235 0.354 -0.000 -0.000 0.000 3/26730 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:55:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|