----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:42:34]------------------------- 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: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.957089585971622 -4.872894650000001 0.000000000000000 b 4.957089585971622 4.872894650000001 0.000000000000000 c -3.468683031935033 0.000000000000000 9.334380468800790 Atomic positions (fractional): *1 Cs 0.15011651145313 0.25796487651673 0.98180462784932 132.905 *2 Cs 0.65197147038996 0.34802852961004 0.25000000000000 132.905 3 Cs 0.84988348854687 0.74203512348327 0.01819537215068 132.905 4 Cs 0.34802852961004 0.65197147038996 0.75000000000000 132.905 5 Cs 0.25796487651673 0.15011651145313 0.48180462784932 132.905 6 Cs 0.74203512348327 0.84988348854687 0.51819537215068 132.905 *7 B 0.28705512637847 0.71294487362153 0.25000000000000 10.811 8 B 0.71294487362153 0.28705512637847 0.75000000000000 10.811 *9 As 0.83825953097172 0.40780832925914 0.64394448688535 74.922 10 As 0.40780832925914 0.83825953097172 0.14394448688535 74.922 11 As 0.59219167074086 0.16174046902828 0.85605551311465 74.922 12 As 0.16174046902828 0.59219167074086 0.35605551311465 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.914179171943244 0.000000000000000 0.000000000000000 b 0.000000000000000 9.745789300000002 0.000000000000000 c -3.468683031935033 0.000000000000000 9.334380468800790 Atomic positions (fractional): *1 Cs 0.70404069398493 0.55392418253180 0.98180462784932 132.905 > 1 *2 Cs 0.00000000000000 0.34802852961004 0.25000000000000 132.905 > 2 3 Cs 0.29595930601507 0.44607581746820 0.01819537215068 132.905 > 3 4 Cs 0.00000000000000 0.65197147038996 0.75000000000000 132.905 > 4 5 Cs 0.70404069398493 0.44607581746820 0.48180462784932 132.905 > 5 6 Cs 0.29595930601507 0.55392418253180 0.51819537215068 132.905 > 6 7 Cs 0.20404069398493 0.05392418253180 0.98180462784932 132.905 > 1 8 Cs 0.50000000000000 0.84802852961004 0.25000000000000 132.905 > 2 9 Cs 0.79595930601507 0.94607581746820 0.01819537215068 132.905 > 3 10 Cs 0.50000000000000 0.15197147038996 0.75000000000000 132.905 > 4 11 Cs 0.20404069398493 0.94607581746820 0.48180462784932 132.905 > 5 12 Cs 0.79595930601507 0.05392418253180 0.51819537215068 132.905 > 6 *13 B 0.00000000000000 0.71294487362153 0.25000000000000 10.811 > 7 14 B 0.00000000000000 0.28705512637847 0.75000000000000 10.811 > 8 15 B 0.50000000000000 0.21294487362153 0.25000000000000 10.811 > 7 16 B 0.50000000000000 0.78705512637847 0.75000000000000 10.811 > 8 *17 As 0.12303393011543 0.28477439914371 0.64394448688535 74.922 > 9 18 As 0.12303393011543 0.71522560085629 0.14394448688535 74.922 > 10 19 As 0.87696606988457 0.28477439914371 0.85605551311465 74.922 > 11 20 As 0.87696606988457 0.71522560085629 0.35605551311465 74.922 > 12 21 As 0.62303393011543 0.78477439914371 0.64394448688535 74.922 > 9 22 As 0.62303393011543 0.21522560085629 0.14394448688535 74.922 > 10 23 As 0.37696606988457 0.78477439914371 0.85605551311465 74.922 > 11 24 As 0.37696606988457 0.21522560085629 0.35605551311465 74.922 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.828358343886489 0.000000000000000 0.000000000000000 b 0.000000000000000 19.491578600000004 0.000000000000000 c -3.468683031935033 0.000000000000000 9.334380468800790 Atomic positions (fractional): *1 Cs 0.35202034699247 0.27696209126590 0.98180462784932 132.905 > 1 2 Cs 0.85202034699247 0.27696209126590 0.98180462784932 132.905 > 1 3 Cs 0.35202034699247 0.77696209126590 0.98180462784932 132.905 > 1 4 Cs 0.85202034699247 0.77696209126590 0.98180462784932 132.905 > 1 *5 Cs 0.00000000000000 0.17401426480502 0.25000000000000 132.905 > 2 6 Cs 0.50000000000000 0.17401426480502 0.25000000000000 132.905 > 2 7 Cs 0.00000000000000 0.67401426480502 0.25000000000000 132.905 > 2 8 Cs 0.50000000000000 0.67401426480502 0.25000000000000 132.905 > 2 9 Cs 0.14797965300753 0.22303790873410 0.01819537215068 132.905 > 3 10 Cs 0.64797965300753 0.22303790873410 0.01819537215068 132.905 > 3 11 Cs 0.14797965300753 0.72303790873410 0.01819537215068 132.905 > 3 12 Cs 0.64797965300753 0.72303790873410 0.01819537215068 132.905 > 3 13 Cs 0.00000000000000 0.32598573519498 0.75000000000000 132.905 > 4 14 Cs 0.50000000000000 0.32598573519498 0.75000000000000 132.905 > 4 15 Cs 0.00000000000000 0.82598573519498 0.75000000000000 132.905 > 4 16 Cs 0.50000000000000 0.82598573519498 0.75000000000000 132.905 > 4 17 Cs 0.35202034699247 0.22303790873410 0.48180462784932 132.905 > 5 18 Cs 0.85202034699247 0.22303790873410 0.48180462784932 132.905 > 5 19 Cs 0.35202034699247 0.72303790873410 0.48180462784932 132.905 > 5 20 Cs 0.85202034699247 0.72303790873410 0.48180462784932 132.905 > 5 21 Cs 0.14797965300753 0.27696209126590 0.51819537215068 132.905 > 6 22 Cs 0.64797965300753 0.27696209126590 0.51819537215068 132.905 > 6 23 Cs 0.14797965300753 0.77696209126590 0.51819537215068 132.905 > 6 24 Cs 0.64797965300753 0.77696209126590 0.51819537215068 132.905 > 6 25 Cs 0.10202034699247 0.02696209126590 0.98180462784932 132.905 > 1 26 Cs 0.60202034699247 0.02696209126590 0.98180462784932 132.905 > 1 27 Cs 0.10202034699247 0.52696209126590 0.98180462784932 132.905 > 1 28 Cs 0.60202034699247 0.52696209126590 0.98180462784932 132.905 > 1 29 Cs 0.25000000000000 0.42401426480502 0.25000000000000 132.905 > 2 30 Cs 0.75000000000000 0.42401426480502 0.25000000000000 132.905 > 2 31 Cs 0.25000000000000 0.92401426480502 0.25000000000000 132.905 > 2 32 Cs 0.75000000000000 0.92401426480502 0.25000000000000 132.905 > 2 33 Cs 0.39797965300753 0.47303790873410 0.01819537215068 132.905 > 3 34 Cs 0.89797965300753 0.47303790873410 0.01819537215068 132.905 > 3 35 Cs 0.39797965300753 0.97303790873410 0.01819537215068 132.905 > 3 36 Cs 0.89797965300753 0.97303790873410 0.01819537215068 132.905 > 3 37 Cs 0.25000000000000 0.07598573519498 0.75000000000000 132.905 > 4 38 Cs 0.75000000000000 0.07598573519498 0.75000000000000 132.905 > 4 39 Cs 0.25000000000000 0.57598573519498 0.75000000000000 132.905 > 4 40 Cs 0.75000000000000 0.57598573519498 0.75000000000000 132.905 > 4 41 Cs 0.10202034699247 0.47303790873410 0.48180462784932 132.905 > 5 42 Cs 0.60202034699247 0.47303790873410 0.48180462784932 132.905 > 5 43 Cs 0.10202034699247 0.97303790873410 0.48180462784932 132.905 > 5 44 Cs 0.60202034699247 0.97303790873410 0.48180462784932 132.905 > 5 45 Cs 0.39797965300753 0.02696209126590 0.51819537215068 132.905 > 6 46 Cs 0.89797965300753 0.02696209126590 0.51819537215068 132.905 > 6 47 Cs 0.39797965300753 0.52696209126590 0.51819537215068 132.905 > 6 48 Cs 0.89797965300753 0.52696209126590 0.51819537215068 132.905 > 6 *49 B 0.00000000000000 0.35647243681077 0.25000000000000 10.811 > 7 50 B 0.50000000000000 0.35647243681077 0.25000000000000 10.811 > 7 51 B 0.00000000000000 0.85647243681077 0.25000000000000 10.811 > 7 52 B 0.50000000000000 0.85647243681077 0.25000000000000 10.811 > 7 53 B 0.00000000000000 0.14352756318923 0.75000000000000 10.811 > 8 54 B 0.50000000000000 0.14352756318923 0.75000000000000 10.811 > 8 55 B 0.00000000000000 0.64352756318923 0.75000000000000 10.811 > 8 56 B 0.50000000000000 0.64352756318923 0.75000000000000 10.811 > 8 57 B 0.25000000000000 0.10647243681077 0.25000000000000 10.811 > 7 58 B 0.75000000000000 0.10647243681077 0.25000000000000 10.811 > 7 59 B 0.25000000000000 0.60647243681077 0.25000000000000 10.811 > 7 60 B 0.75000000000000 0.60647243681077 0.25000000000000 10.811 > 7 61 B 0.25000000000000 0.39352756318923 0.75000000000000 10.811 > 8 62 B 0.75000000000000 0.39352756318923 0.75000000000000 10.811 > 8 63 B 0.25000000000000 0.89352756318923 0.75000000000000 10.811 > 8 64 B 0.75000000000000 0.89352756318923 0.75000000000000 10.811 > 8 *65 As 0.06151696505771 0.14238719957186 0.64394448688535 74.922 > 9 66 As 0.56151696505771 0.14238719957186 0.64394448688535 74.922 > 9 67 As 0.06151696505771 0.64238719957186 0.64394448688535 74.922 > 9 68 As 0.56151696505771 0.64238719957186 0.64394448688535 74.922 > 9 69 As 0.06151696505771 0.35761280042814 0.14394448688535 74.922 > 10 70 As 0.56151696505771 0.35761280042814 0.14394448688535 74.922 > 10 71 As 0.06151696505771 0.85761280042814 0.14394448688535 74.922 > 10 72 As 0.56151696505771 0.85761280042814 0.14394448688535 74.922 > 10 73 As 0.43848303494229 0.14238719957186 0.85605551311465 74.922 > 11 74 As 0.93848303494229 0.14238719957186 0.85605551311465 74.922 > 11 75 As 0.43848303494229 0.64238719957186 0.85605551311465 74.922 > 11 76 As 0.93848303494229 0.64238719957186 0.85605551311465 74.922 > 11 77 As 0.43848303494229 0.35761280042814 0.35605551311465 74.922 > 12 78 As 0.93848303494229 0.35761280042814 0.35605551311465 74.922 > 12 79 As 0.43848303494229 0.85761280042814 0.35605551311465 74.922 > 12 80 As 0.93848303494229 0.85761280042814 0.35605551311465 74.922 > 12 81 As 0.31151696505771 0.39238719957186 0.64394448688535 74.922 > 9 82 As 0.81151696505771 0.39238719957186 0.64394448688535 74.922 > 9 83 As 0.31151696505771 0.89238719957186 0.64394448688535 74.922 > 9 84 As 0.81151696505771 0.89238719957186 0.64394448688535 74.922 > 9 85 As 0.31151696505771 0.10761280042814 0.14394448688535 74.922 > 10 86 As 0.81151696505771 0.10761280042814 0.14394448688535 74.922 > 10 87 As 0.31151696505771 0.60761280042814 0.14394448688535 74.922 > 10 88 As 0.81151696505771 0.60761280042814 0.14394448688535 74.922 > 10 89 As 0.18848303494228 0.39238719957186 0.85605551311465 74.922 > 11 90 As 0.68848303494229 0.39238719957186 0.85605551311465 74.922 > 11 91 As 0.18848303494228 0.89238719957186 0.85605551311465 74.922 > 11 92 As 0.68848303494229 0.89238719957186 0.85605551311465 74.922 > 11 93 As 0.18848303494228 0.10761280042814 0.35605551311465 74.922 > 12 94 As 0.68848303494229 0.10761280042814 0.35605551311465 74.922 > 12 95 As 0.18848303494228 0.60761280042814 0.35605551311465 74.922 > 12 96 As 0.68848303494229 0.60761280042814 0.35605551311465 74.922 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8572754 0.0000000 -0.9833713 0.0000000 4.3376987 0.0000000 -0.9833652 0.0000000 5.0760466 -------------------------- Born effective charges -------------------------- 1 Cs 1.0362591 -0.1252135 0.1344764 -0.1079651 1.2203800 -0.1018078 0.1161645 -0.0906095 1.1139708 2 Cs 1.3611761 0.0000000 -0.1240852 0.0000000 1.1514919 0.0000000 -0.0825723 0.0000000 1.3628082 3 Cs 1.0362591 -0.1252135 0.1344764 -0.1079651 1.2203800 -0.1018078 0.1161645 -0.0906095 1.1139708 4 Cs 1.3611761 0.0000000 -0.1240852 0.0000000 1.1514919 0.0000000 -0.0825723 0.0000000 1.3628082 5 Cs 1.0362591 0.1252135 0.1344764 0.1079651 1.2203800 0.1018078 0.1161645 0.0906095 1.1139708 6 Cs 1.0362591 0.1252135 0.1344764 0.1079651 1.2203800 0.1018078 0.1161645 0.0906095 1.1139708 7 B 2.2860225 0.0000000 -2.0425093 0.0000000 -1.0457560 0.0000000 -2.1134922 0.0000000 0.3112295 8 B 2.2860225 0.0000000 -2.0425093 0.0000000 -1.0457560 0.0000000 -2.1134922 0.0000000 0.3112295 9 As -2.8598584 0.0829012 0.9488208 0.0389178 -1.2732480 0.0171403 0.9818677 0.0008524 -1.9509896 10 As -2.8598584 -0.0829012 0.9488208 -0.0389178 -1.2732480 -0.0171403 0.9818677 -0.0008524 -1.9509896 11 As -2.8598584 -0.0829012 0.9488208 -0.0389178 -1.2732480 -0.0171403 0.9818677 -0.0008524 -1.9509896 12 As -2.8598584 0.0829012 0.9488208 0.0389178 -1.2732480 0.0171403 0.9818677 0.0008524 -1.9509896 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1394 Number of blocks in projector: 1394 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 182 Use standard eigh solver. Tree of FC basis block matrices: - (1394, 1367), data: False |-- (182, 178), data: True |-- (182, 178), data: True |-- (182, 178), data: True |-- (272, 268), data: True |-- (272, 268), data: True |-- (304, 297), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.545 Solver_block: 200 / 400 - Time: 1.572 Solver_block: 300 / 400 - Time: 1.573 Solver_block: 400 / 400 - Time: 1.567 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.289 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1394 Number of blocks in projector: 1394 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 182 Use standard eigh solver. Tree of FC basis block matrices: - (1394, 1367), data: False |-- (182, 178), data: True |-- (182, 178), data: True |-- (182, 178), data: True |-- (272, 268), data: True |-- (272, 268), data: True |-- (304, 297), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:42:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:42:55]------------------------- 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: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.957089585971622 -4.872894650000001 0.000000000000000 b 4.957089585971622 4.872894650000001 0.000000000000000 c -3.468683031935033 0.000000000000000 9.334380468800790 Atomic positions (fractional): 1 Cs 0.15011651145313 0.25796487651673 0.98180462784932 132.905 2 Cs 0.65197147038996 0.34802852961004 0.25000000000000 132.905 3 Cs 0.84988348854687 0.74203512348327 0.01819537215068 132.905 4 Cs 0.34802852961004 0.65197147038996 0.75000000000000 132.905 5 Cs 0.25796487651673 0.15011651145313 0.48180462784932 132.905 6 Cs 0.74203512348327 0.84988348854687 0.51819537215068 132.905 7 B 0.28705512637847 0.71294487362153 0.25000000000000 10.811 8 B 0.71294487362153 0.28705512637847 0.75000000000000 10.811 9 As 0.83825953097172 0.40780832925914 0.64394448688535 74.922 10 As 0.40780832925914 0.83825953097172 0.14394448688535 74.922 11 As 0.59219167074086 0.16174046902828 0.85605551311465 74.922 12 As 0.16174046902828 0.59219167074086 0.35605551311465 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.828358343886489 0.000000000000000 0.000000000000000 b 0.000000000000000 19.491578600000004 0.000000000000000 c -3.468683031935033 0.000000000000000 9.334380468800790 Atomic positions (fractional): 1 Cs 0.35202034699247 0.27696209126590 0.98180462784932 132.905 > 1 2 Cs 0.85202034699247 0.27696209126590 0.98180462784932 132.905 > 1 3 Cs 0.35202034699247 0.77696209126590 0.98180462784932 132.905 > 1 4 Cs 0.85202034699247 0.77696209126590 0.98180462784932 132.905 > 1 5 Cs 0.00000000000000 0.17401426480502 0.25000000000000 132.905 > 5 6 Cs 0.50000000000000 0.17401426480502 0.25000000000000 132.905 > 5 7 Cs 0.00000000000000 0.67401426480502 0.25000000000000 132.905 > 5 8 Cs 0.50000000000000 0.67401426480502 0.25000000000000 132.905 > 5 9 Cs 0.14797965300753 0.22303790873410 0.01819537215068 132.905 > 9 10 Cs 0.64797965300753 0.22303790873410 0.01819537215068 132.905 > 9 11 Cs 0.14797965300753 0.72303790873410 0.01819537215068 132.905 > 9 12 Cs 0.64797965300753 0.72303790873410 0.01819537215068 132.905 > 9 13 Cs 0.00000000000000 0.32598573519498 0.75000000000000 132.905 > 13 14 Cs 0.50000000000000 0.32598573519498 0.75000000000000 132.905 > 13 15 Cs 0.00000000000000 0.82598573519498 0.75000000000000 132.905 > 13 16 Cs 0.50000000000000 0.82598573519498 0.75000000000000 132.905 > 13 17 Cs 0.35202034699247 0.22303790873410 0.48180462784932 132.905 > 17 18 Cs 0.85202034699247 0.22303790873410 0.48180462784932 132.905 > 17 19 Cs 0.35202034699247 0.72303790873410 0.48180462784932 132.905 > 17 20 Cs 0.85202034699247 0.72303790873410 0.48180462784932 132.905 > 17 21 Cs 0.14797965300753 0.27696209126590 0.51819537215068 132.905 > 21 22 Cs 0.64797965300753 0.27696209126590 0.51819537215068 132.905 > 21 23 Cs 0.14797965300753 0.77696209126590 0.51819537215068 132.905 > 21 24 Cs 0.64797965300753 0.77696209126590 0.51819537215068 132.905 > 21 25 Cs 0.10202034699247 0.02696209126590 0.98180462784932 132.905 > 1 26 Cs 0.60202034699247 0.02696209126590 0.98180462784932 132.905 > 1 27 Cs 0.10202034699247 0.52696209126590 0.98180462784932 132.905 > 1 28 Cs 0.60202034699247 0.52696209126590 0.98180462784932 132.905 > 1 29 Cs 0.25000000000000 0.42401426480502 0.25000000000000 132.905 > 5 30 Cs 0.75000000000000 0.42401426480502 0.25000000000000 132.905 > 5 31 Cs 0.25000000000000 0.92401426480502 0.25000000000000 132.905 > 5 32 Cs 0.75000000000000 0.92401426480502 0.25000000000000 132.905 > 5 33 Cs 0.39797965300753 0.47303790873410 0.01819537215068 132.905 > 9 34 Cs 0.89797965300753 0.47303790873410 0.01819537215068 132.905 > 9 35 Cs 0.39797965300753 0.97303790873410 0.01819537215068 132.905 > 9 36 Cs 0.89797965300753 0.97303790873410 0.01819537215068 132.905 > 9 37 Cs 0.25000000000000 0.07598573519498 0.75000000000000 132.905 > 13 38 Cs 0.75000000000000 0.07598573519498 0.75000000000000 132.905 > 13 39 Cs 0.25000000000000 0.57598573519498 0.75000000000000 132.905 > 13 40 Cs 0.75000000000000 0.57598573519498 0.75000000000000 132.905 > 13 41 Cs 0.10202034699247 0.47303790873410 0.48180462784932 132.905 > 17 42 Cs 0.60202034699247 0.47303790873410 0.48180462784932 132.905 > 17 43 Cs 0.10202034699247 0.97303790873410 0.48180462784932 132.905 > 17 44 Cs 0.60202034699247 0.97303790873410 0.48180462784932 132.905 > 17 45 Cs 0.39797965300753 0.02696209126590 0.51819537215068 132.905 > 21 46 Cs 0.89797965300753 0.02696209126590 0.51819537215068 132.905 > 21 47 Cs 0.39797965300753 0.52696209126590 0.51819537215068 132.905 > 21 48 Cs 0.89797965300753 0.52696209126590 0.51819537215068 132.905 > 21 49 B 0.00000000000000 0.35647243681077 0.25000000000000 10.811 > 49 50 B 0.50000000000000 0.35647243681077 0.25000000000000 10.811 > 49 51 B 0.00000000000000 0.85647243681077 0.25000000000000 10.811 > 49 52 B 0.50000000000000 0.85647243681077 0.25000000000000 10.811 > 49 53 B 0.00000000000000 0.14352756318923 0.75000000000000 10.811 > 53 54 B 0.50000000000000 0.14352756318923 0.75000000000000 10.811 > 53 55 B 0.00000000000000 0.64352756318923 0.75000000000000 10.811 > 53 56 B 0.50000000000000 0.64352756318923 0.75000000000000 10.811 > 53 57 B 0.25000000000000 0.10647243681077 0.25000000000000 10.811 > 49 58 B 0.75000000000000 0.10647243681077 0.25000000000000 10.811 > 49 59 B 0.25000000000000 0.60647243681077 0.25000000000000 10.811 > 49 60 B 0.75000000000000 0.60647243681077 0.25000000000000 10.811 > 49 61 B 0.25000000000000 0.39352756318923 0.75000000000000 10.811 > 53 62 B 0.75000000000000 0.39352756318923 0.75000000000000 10.811 > 53 63 B 0.25000000000000 0.89352756318923 0.75000000000000 10.811 > 53 64 B 0.75000000000000 0.89352756318923 0.75000000000000 10.811 > 53 65 As 0.06151696505771 0.14238719957186 0.64394448688535 74.922 > 65 66 As 0.56151696505771 0.14238719957186 0.64394448688535 74.922 > 65 67 As 0.06151696505771 0.64238719957186 0.64394448688535 74.922 > 65 68 As 0.56151696505771 0.64238719957186 0.64394448688535 74.922 > 65 69 As 0.06151696505771 0.35761280042814 0.14394448688535 74.922 > 69 70 As 0.56151696505771 0.35761280042814 0.14394448688535 74.922 > 69 71 As 0.06151696505771 0.85761280042814 0.14394448688535 74.922 > 69 72 As 0.56151696505771 0.85761280042814 0.14394448688535 74.922 > 69 73 As 0.43848303494229 0.14238719957186 0.85605551311465 74.922 > 73 74 As 0.93848303494229 0.14238719957186 0.85605551311465 74.922 > 73 75 As 0.43848303494229 0.64238719957186 0.85605551311465 74.922 > 73 76 As 0.93848303494229 0.64238719957186 0.85605551311465 74.922 > 73 77 As 0.43848303494229 0.35761280042814 0.35605551311465 74.922 > 77 78 As 0.93848303494229 0.35761280042814 0.35605551311465 74.922 > 77 79 As 0.43848303494229 0.85761280042814 0.35605551311465 74.922 > 77 80 As 0.93848303494229 0.85761280042814 0.35605551311465 74.922 > 77 81 As 0.31151696505771 0.39238719957186 0.64394448688535 74.922 > 65 82 As 0.81151696505771 0.39238719957186 0.64394448688535 74.922 > 65 83 As 0.31151696505771 0.89238719957186 0.64394448688535 74.922 > 65 84 As 0.81151696505771 0.89238719957186 0.64394448688535 74.922 > 65 85 As 0.31151696505771 0.10761280042814 0.14394448688535 74.922 > 69 86 As 0.81151696505771 0.10761280042814 0.14394448688535 74.922 > 69 87 As 0.31151696505771 0.60761280042814 0.14394448688535 74.922 > 69 88 As 0.81151696505771 0.60761280042814 0.14394448688535 74.922 > 69 89 As 0.18848303494228 0.39238719957186 0.85605551311465 74.922 > 73 90 As 0.68848303494229 0.39238719957186 0.85605551311465 74.922 > 73 91 As 0.18848303494228 0.89238719957186 0.85605551311465 74.922 > 73 92 As 0.68848303494229 0.89238719957186 0.85605551311465 74.922 > 73 93 As 0.18848303494228 0.10761280042814 0.35605551311465 74.922 > 77 94 As 0.68848303494229 0.10761280042814 0.35605551311465 74.922 > 77 95 As 0.18848303494228 0.60761280042814 0.35605551311465 74.922 > 77 96 As 0.68848303494229 0.60761280042814 0.35605551311465 74.922 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8572754 0.0000000 -0.9833713 0.0000000 4.3376987 0.0000000 -0.9833652 0.0000000 5.0760466 -------------------------- Born effective charges -------------------------- 1 Cs 1.0362591 -0.1252135 0.1344764 -0.1079651 1.2203800 -0.1018078 0.1161645 -0.0906095 1.1139708 2 Cs 1.3611761 0.0000000 -0.1240852 0.0000000 1.1514919 0.0000000 -0.0825723 0.0000000 1.3628082 3 Cs 1.0362591 -0.1252135 0.1344764 -0.1079651 1.2203800 -0.1018078 0.1161645 -0.0906095 1.1139708 4 Cs 1.3611761 0.0000000 -0.1240852 0.0000000 1.1514919 0.0000000 -0.0825723 0.0000000 1.3628082 5 Cs 1.0362591 0.1252135 0.1344764 0.1079651 1.2203800 0.1018078 0.1161645 0.0906095 1.1139708 6 Cs 1.0362591 0.1252135 0.1344764 0.1079651 1.2203800 0.1018078 0.1161645 0.0906095 1.1139708 7 B 2.2860225 0.0000000 -2.0425093 0.0000000 -1.0457560 0.0000000 -2.1134922 0.0000000 0.3112295 8 B 2.2860225 0.0000000 -2.0425093 0.0000000 -1.0457560 0.0000000 -2.1134922 0.0000000 0.3112295 9 As -2.8598584 0.0829012 0.9488208 0.0389178 -1.2732480 0.0171403 0.9818677 0.0008524 -1.9509896 10 As -2.8598584 -0.0829012 0.9488208 -0.0389178 -1.2732480 -0.0171403 0.9818677 -0.0008524 -1.9509896 11 As -2.8598584 -0.0829012 0.9488208 -0.0389178 -1.2732480 -0.0171403 0.9818677 -0.0008524 -1.9509896 12 As -2.8598584 0.0829012 0.9488208 0.0389178 -1.2732480 0.0171403 0.9818677 0.0008524 -1.9509896 ---------------------------------------------------------------------------- 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] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 5, 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] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] 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] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (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 19:43:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:43:08]------------------------- 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: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.957089585971622 -4.872894650000001 0.000000000000000 b 4.957089585971622 4.872894650000001 0.000000000000000 c -3.468683031935033 0.000000000000000 9.334380468800790 Atomic positions (fractional): 1 Cs 0.15011651145313 0.25796487651673 0.98180462784932 132.905 2 Cs 0.65197147038996 0.34802852961004 0.25000000000000 132.905 3 Cs 0.84988348854687 0.74203512348327 0.01819537215068 132.905 4 Cs 0.34802852961004 0.65197147038996 0.75000000000000 132.905 5 Cs 0.25796487651673 0.15011651145313 0.48180462784932 132.905 6 Cs 0.74203512348327 0.84988348854687 0.51819537215068 132.905 7 B 0.28705512637847 0.71294487362153 0.25000000000000 10.811 8 B 0.71294487362153 0.28705512637847 0.75000000000000 10.811 9 As 0.83825953097172 0.40780832925914 0.64394448688535 74.922 10 As 0.40780832925914 0.83825953097172 0.14394448688535 74.922 11 As 0.59219167074086 0.16174046902828 0.85605551311465 74.922 12 As 0.16174046902828 0.59219167074086 0.35605551311465 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.828358343886489 0.000000000000000 0.000000000000000 b 0.000000000000000 19.491578600000004 0.000000000000000 c -3.468683031935033 0.000000000000000 9.334380468800790 Atomic positions (fractional): 1 Cs 0.35202034699247 0.27696209126590 0.98180462784932 132.905 > 1 2 Cs 0.85202034699247 0.27696209126590 0.98180462784932 132.905 > 1 3 Cs 0.35202034699247 0.77696209126590 0.98180462784932 132.905 > 1 4 Cs 0.85202034699247 0.77696209126590 0.98180462784932 132.905 > 1 5 Cs 0.00000000000000 0.17401426480502 0.25000000000000 132.905 > 5 6 Cs 0.50000000000000 0.17401426480502 0.25000000000000 132.905 > 5 7 Cs 0.00000000000000 0.67401426480502 0.25000000000000 132.905 > 5 8 Cs 0.50000000000000 0.67401426480502 0.25000000000000 132.905 > 5 9 Cs 0.14797965300753 0.22303790873410 0.01819537215068 132.905 > 9 10 Cs 0.64797965300753 0.22303790873410 0.01819537215068 132.905 > 9 11 Cs 0.14797965300753 0.72303790873410 0.01819537215068 132.905 > 9 12 Cs 0.64797965300753 0.72303790873410 0.01819537215068 132.905 > 9 13 Cs 0.00000000000000 0.32598573519498 0.75000000000000 132.905 > 13 14 Cs 0.50000000000000 0.32598573519498 0.75000000000000 132.905 > 13 15 Cs 0.00000000000000 0.82598573519498 0.75000000000000 132.905 > 13 16 Cs 0.50000000000000 0.82598573519498 0.75000000000000 132.905 > 13 17 Cs 0.35202034699247 0.22303790873410 0.48180462784932 132.905 > 17 18 Cs 0.85202034699247 0.22303790873410 0.48180462784932 132.905 > 17 19 Cs 0.35202034699247 0.72303790873410 0.48180462784932 132.905 > 17 20 Cs 0.85202034699247 0.72303790873410 0.48180462784932 132.905 > 17 21 Cs 0.14797965300753 0.27696209126590 0.51819537215068 132.905 > 21 22 Cs 0.64797965300753 0.27696209126590 0.51819537215068 132.905 > 21 23 Cs 0.14797965300753 0.77696209126590 0.51819537215068 132.905 > 21 24 Cs 0.64797965300753 0.77696209126590 0.51819537215068 132.905 > 21 25 Cs 0.10202034699247 0.02696209126590 0.98180462784932 132.905 > 1 26 Cs 0.60202034699247 0.02696209126590 0.98180462784932 132.905 > 1 27 Cs 0.10202034699247 0.52696209126590 0.98180462784932 132.905 > 1 28 Cs 0.60202034699247 0.52696209126590 0.98180462784932 132.905 > 1 29 Cs 0.25000000000000 0.42401426480502 0.25000000000000 132.905 > 5 30 Cs 0.75000000000000 0.42401426480502 0.25000000000000 132.905 > 5 31 Cs 0.25000000000000 0.92401426480502 0.25000000000000 132.905 > 5 32 Cs 0.75000000000000 0.92401426480502 0.25000000000000 132.905 > 5 33 Cs 0.39797965300753 0.47303790873410 0.01819537215068 132.905 > 9 34 Cs 0.89797965300753 0.47303790873410 0.01819537215068 132.905 > 9 35 Cs 0.39797965300753 0.97303790873410 0.01819537215068 132.905 > 9 36 Cs 0.89797965300753 0.97303790873410 0.01819537215068 132.905 > 9 37 Cs 0.25000000000000 0.07598573519498 0.75000000000000 132.905 > 13 38 Cs 0.75000000000000 0.07598573519498 0.75000000000000 132.905 > 13 39 Cs 0.25000000000000 0.57598573519498 0.75000000000000 132.905 > 13 40 Cs 0.75000000000000 0.57598573519498 0.75000000000000 132.905 > 13 41 Cs 0.10202034699247 0.47303790873410 0.48180462784932 132.905 > 17 42 Cs 0.60202034699247 0.47303790873410 0.48180462784932 132.905 > 17 43 Cs 0.10202034699247 0.97303790873410 0.48180462784932 132.905 > 17 44 Cs 0.60202034699247 0.97303790873410 0.48180462784932 132.905 > 17 45 Cs 0.39797965300753 0.02696209126590 0.51819537215068 132.905 > 21 46 Cs 0.89797965300753 0.02696209126590 0.51819537215068 132.905 > 21 47 Cs 0.39797965300753 0.52696209126590 0.51819537215068 132.905 > 21 48 Cs 0.89797965300753 0.52696209126590 0.51819537215068 132.905 > 21 49 B 0.00000000000000 0.35647243681077 0.25000000000000 10.811 > 49 50 B 0.50000000000000 0.35647243681077 0.25000000000000 10.811 > 49 51 B 0.00000000000000 0.85647243681077 0.25000000000000 10.811 > 49 52 B 0.50000000000000 0.85647243681077 0.25000000000000 10.811 > 49 53 B 0.00000000000000 0.14352756318923 0.75000000000000 10.811 > 53 54 B 0.50000000000000 0.14352756318923 0.75000000000000 10.811 > 53 55 B 0.00000000000000 0.64352756318923 0.75000000000000 10.811 > 53 56 B 0.50000000000000 0.64352756318923 0.75000000000000 10.811 > 53 57 B 0.25000000000000 0.10647243681077 0.25000000000000 10.811 > 49 58 B 0.75000000000000 0.10647243681077 0.25000000000000 10.811 > 49 59 B 0.25000000000000 0.60647243681077 0.25000000000000 10.811 > 49 60 B 0.75000000000000 0.60647243681077 0.25000000000000 10.811 > 49 61 B 0.25000000000000 0.39352756318923 0.75000000000000 10.811 > 53 62 B 0.75000000000000 0.39352756318923 0.75000000000000 10.811 > 53 63 B 0.25000000000000 0.89352756318923 0.75000000000000 10.811 > 53 64 B 0.75000000000000 0.89352756318923 0.75000000000000 10.811 > 53 65 As 0.06151696505771 0.14238719957186 0.64394448688535 74.922 > 65 66 As 0.56151696505771 0.14238719957186 0.64394448688535 74.922 > 65 67 As 0.06151696505771 0.64238719957186 0.64394448688535 74.922 > 65 68 As 0.56151696505771 0.64238719957186 0.64394448688535 74.922 > 65 69 As 0.06151696505771 0.35761280042814 0.14394448688535 74.922 > 69 70 As 0.56151696505771 0.35761280042814 0.14394448688535 74.922 > 69 71 As 0.06151696505771 0.85761280042814 0.14394448688535 74.922 > 69 72 As 0.56151696505771 0.85761280042814 0.14394448688535 74.922 > 69 73 As 0.43848303494229 0.14238719957186 0.85605551311465 74.922 > 73 74 As 0.93848303494229 0.14238719957186 0.85605551311465 74.922 > 73 75 As 0.43848303494229 0.64238719957186 0.85605551311465 74.922 > 73 76 As 0.93848303494229 0.64238719957186 0.85605551311465 74.922 > 73 77 As 0.43848303494229 0.35761280042814 0.35605551311465 74.922 > 77 78 As 0.93848303494229 0.35761280042814 0.35605551311465 74.922 > 77 79 As 0.43848303494229 0.85761280042814 0.35605551311465 74.922 > 77 80 As 0.93848303494229 0.85761280042814 0.35605551311465 74.922 > 77 81 As 0.31151696505771 0.39238719957186 0.64394448688535 74.922 > 65 82 As 0.81151696505771 0.39238719957186 0.64394448688535 74.922 > 65 83 As 0.31151696505771 0.89238719957186 0.64394448688535 74.922 > 65 84 As 0.81151696505771 0.89238719957186 0.64394448688535 74.922 > 65 85 As 0.31151696505771 0.10761280042814 0.14394448688535 74.922 > 69 86 As 0.81151696505771 0.10761280042814 0.14394448688535 74.922 > 69 87 As 0.31151696505771 0.60761280042814 0.14394448688535 74.922 > 69 88 As 0.81151696505771 0.60761280042814 0.14394448688535 74.922 > 69 89 As 0.18848303494228 0.39238719957186 0.85605551311465 74.922 > 73 90 As 0.68848303494229 0.39238719957186 0.85605551311465 74.922 > 73 91 As 0.18848303494228 0.89238719957186 0.85605551311465 74.922 > 73 92 As 0.68848303494229 0.89238719957186 0.85605551311465 74.922 > 73 93 As 0.18848303494228 0.10761280042814 0.35605551311465 74.922 > 77 94 As 0.68848303494229 0.10761280042814 0.35605551311465 74.922 > 77 95 As 0.18848303494228 0.60761280042814 0.35605551311465 74.922 > 77 96 As 0.68848303494229 0.60761280042814 0.35605551311465 74.922 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8572754 0.0000000 -0.9833713 0.0000000 4.3376987 0.0000000 -0.9833652 0.0000000 5.0760466 -------------------------- Born effective charges -------------------------- 1 Cs 1.0362591 -0.1252135 0.1344764 -0.1079651 1.2203800 -0.1018078 0.1161645 -0.0906095 1.1139708 2 Cs 1.3611761 0.0000000 -0.1240852 0.0000000 1.1514919 0.0000000 -0.0825723 0.0000000 1.3628082 3 Cs 1.0362591 -0.1252135 0.1344764 -0.1079651 1.2203800 -0.1018078 0.1161645 -0.0906095 1.1139708 4 Cs 1.3611761 0.0000000 -0.1240852 0.0000000 1.1514919 0.0000000 -0.0825723 0.0000000 1.3628082 5 Cs 1.0362591 0.1252135 0.1344764 0.1079651 1.2203800 0.1018078 0.1161645 0.0906095 1.1139708 6 Cs 1.0362591 0.1252135 0.1344764 0.1079651 1.2203800 0.1018078 0.1161645 0.0906095 1.1139708 7 B 2.2860225 0.0000000 -2.0425093 0.0000000 -1.0457560 0.0000000 -2.1134922 0.0000000 0.3112295 8 B 2.2860225 0.0000000 -2.0425093 0.0000000 -1.0457560 0.0000000 -2.1134922 0.0000000 0.3112295 9 As -2.8598584 0.0829012 0.9488208 0.0389178 -1.2732480 0.0171403 0.9818677 0.0008524 -1.9509896 10 As -2.8598584 -0.0829012 0.9488208 -0.0389178 -1.2732480 -0.0171403 0.9818677 -0.0008524 -1.9509896 11 As -2.8598584 -0.0829012 0.9488208 -0.0389178 -1.2732480 -0.0171403 0.9818677 -0.0008524 -1.9509896 12 As -2.8598584 0.0829012 0.9488208 0.0389178 -1.2732480 0.0171403 0.9818677 0.0008524 -1.9509896 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 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: 0.54, Number of G-points: 309, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 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 0.991 ( 0.000 0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 8.610 ( 0.000 0.000 0.000) 0.000 9.379 ( 0.000 0.000 0.000) 0.000 9.429 ( 0.000 0.000 0.000) 0.000 9.650 ( 0.000 0.000 0.000) 0.000 9.711 ( 0.000 0.000 0.000) 0.000 29.309 ( 0.000 0.000 0.000) 0.000 29.357 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 6.366 -7.963 3.283) 10.711 0.289 ( 9.630 -6.457 9.044) 14.705 0.504 ( 13.983 -15.919 8.632) 22.879 0.923 ( -6.570 0.101 3.891) 7.636 1.036 ( -1.518 1.956 -1.131) 2.722 1.126 ( 4.851 0.352 -2.988) 5.708 1.147 ( 2.972 -0.491 -0.110) 3.014 1.199 ( 1.299 -0.440 -1.345) 1.921 1.223 ( 0.207 0.099 -0.414) 0.473 1.337 ( 0.523 0.868 -4.244) 4.363 1.392 ( -2.930 -0.442 -5.185) 5.972 1.511 ( 1.653 3.235 1.609) 3.974 1.533 ( 1.724 3.454 1.428) 4.116 1.589 ( 0.423 -0.522 3.708) 3.768 1.636 ( 0.705 1.025 1.648) 2.065 1.687 ( 6.029 -0.702 -4.535) 7.577 1.804 ( -0.232 0.963 0.258) 1.024 1.937 ( -1.922 -0.376 -2.211) 2.954 1.990 ( -1.005 -0.913 -0.064) 1.359 2.039 ( -3.074 -0.836 -1.028) 3.348 2.108 ( 2.832 1.267 -2.547) 4.014 2.177 ( 1.728 -0.531 -5.903) 6.173 2.356 ( -1.700 1.219 1.707) 2.699 2.434 ( -0.979 -1.385 0.071) 1.698 2.498 ( 1.322 0.025 2.741) 3.043 2.535 ( 1.206 2.305 2.540) 3.636 2.624 ( -0.927 1.693 -1.408) 2.389 3.033 ( -13.128 -4.963 11.226) 17.972 8.596 ( 0.135 -0.032 -0.444) 0.465 8.613 ( -0.295 -0.156 0.550) 0.644 9.384 ( 0.565 0.006 0.471) 0.736 9.491 ( -5.468 -5.447 -2.755) 8.195 9.657 ( 0.930 0.099 0.322) 0.989 9.779 ( -1.030 2.441 7.390) 7.851 29.383 ( 1.259 -0.556 3.651) 3.902 29.502 ( 20.055 10.283 -25.587) 34.097 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 5.912 -7.691 3.099) 10.184 0.555 ( 9.156 -5.364 6.145) 12.263 0.815 ( -1.828 -1.526 3.037) 3.859 0.954 ( -2.237 0.519 0.994) 2.502 0.993 ( 6.479 -7.909 5.000) 11.381 1.112 ( -0.592 2.063 -2.498) 3.293 1.175 ( 0.961 0.122 -0.943) 1.352 1.219 ( 1.590 -0.536 -1.175) 2.048 1.251 ( 3.441 1.095 -2.039) 4.147 1.304 ( -0.376 0.413 -2.446) 2.509 1.351 ( 0.102 -0.994 -2.318) 2.524 1.511 ( 2.164 2.592 0.423) 3.403 1.532 ( 2.461 0.818 1.514) 3.003 1.621 ( -0.784 -0.551 3.288) 3.425 1.624 ( -0.703 0.365 1.302) 1.524 1.739 ( 1.785 0.976 -0.591) 2.118 1.811 ( 2.861 -0.668 -0.476) 2.977 1.895 ( -2.293 0.597 -0.446) 2.411 1.970 ( -0.582 1.018 -4.206) 4.367 2.009 ( -3.686 -2.157 1.189) 4.433 2.083 ( 1.938 3.049 -5.497) 6.578 2.171 ( -0.846 0.981 -1.821) 2.234 2.319 ( -1.118 1.575 -1.881) 2.696 2.465 ( 0.826 -3.457 -0.800) 3.643 2.513 ( -1.848 0.353 0.232) 1.895 2.533 ( 0.751 -0.911 1.497) 1.907 2.593 ( 1.700 2.431 1.425) 3.291 2.953 ( -9.463 -0.077 6.658) 11.571 8.598 ( 0.480 -0.187 -0.920) 1.054 8.614 ( -0.430 0.000 1.087) 1.169 9.399 ( 1.045 0.163 0.903) 1.390 9.471 ( -3.201 -2.135 -1.834) 4.263 9.677 ( 1.516 -0.053 0.573) 1.621 9.763 ( -0.897 1.322 2.127) 2.660 29.431 ( 1.008 0.084 5.277) 5.373 29.503 ( 8.236 3.457 -12.603) 15.447 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 4.627 -6.571 3.226) 8.660 0.747 ( 6.031 -1.069 0.634) 6.158 0.795 ( -1.935 0.982 -0.476) 2.222 0.861 ( -4.093 0.871 1.664) 4.503 1.047 ( -1.298 2.011 -1.195) 2.675 1.096 ( -0.993 1.152 -0.565) 1.623 1.184 ( 0.520 -0.105 -1.460) 1.554 1.227 ( 0.168 0.869 -1.494) 1.736 1.311 ( 1.010 -0.293 0.298) 1.093 1.335 ( 1.440 -2.347 0.830) 2.876 1.420 ( 5.409 -3.922 2.455) 7.118 1.504 ( 0.400 0.919 -0.702) 1.223 1.561 ( 0.339 -0.343 0.868) 0.993 1.600 ( -1.312 0.663 2.892) 3.245 1.665 ( 1.639 -1.791 0.975) 2.616 1.732 ( 0.328 0.960 0.092) 1.018 1.817 ( -0.576 2.439 -3.080) 3.971 1.901 ( -0.994 -1.139 -0.861) 1.740 1.925 ( 1.902 -2.233 -1.808) 3.446 2.004 ( -2.740 -1.919 1.353) 3.609 2.033 ( 1.319 4.833 -1.206) 5.153 2.095 ( -2.752 2.629 -1.483) 4.085 2.270 ( -0.714 0.706 -1.967) 2.208 2.472 ( -1.148 -0.419 -0.674) 1.396 2.533 ( 1.159 -0.256 0.227) 1.208 2.566 ( -0.194 -1.993 -1.048) 2.260 2.622 ( 3.798 0.335 1.607) 4.138 2.852 ( -5.893 1.106 3.275) 6.832 8.604 ( 0.596 -0.222 -1.082) 1.255 8.612 ( -0.525 0.116 1.160) 1.279 9.418 ( 1.380 0.414 1.103) 1.815 9.445 ( -2.097 -0.915 -1.379) 2.672 9.707 ( 1.596 -0.410 0.534) 1.733 9.738 ( -1.254 0.816 0.184) 1.507 29.455 ( 0.386 0.606 1.954) 2.082 29.507 ( 2.340 0.520 -3.813) 4.504 ======================= Grid point 8 (5/72) ======================= q-point: ( 0.14 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 11.675 0.000 6.313) 13.273 0.448 ( 9.577 0.000 14.305) 17.215 0.678 ( 18.327 0.000 8.780) 20.322 0.864 ( -4.362 -0.000 3.856) 5.822 1.011 ( -2.414 -0.000 -0.838) 2.555 1.177 ( 1.927 0.000 -0.939) 2.143 1.197 ( 0.726 0.000 -2.391) 2.499 1.217 ( -0.010 -0.000 1.124) 1.124 1.228 ( 6.808 0.000 -3.730) 7.763 1.308 ( -3.091 -0.000 -6.000) 6.749 1.335 ( 1.374 0.000 -4.433) 4.641 1.570 ( -1.389 -0.000 1.368) 1.950 1.576 ( 1.276 0.000 -2.050) 2.414 1.614 ( 2.842 0.000 1.021) 3.020 1.637 ( -1.774 -0.000 -0.173) 1.782 1.709 ( 2.055 0.000 -0.473) 2.108 1.825 ( 1.120 0.000 1.988) 2.281 1.904 ( -1.276 -0.000 -0.773) 1.492 1.974 ( -1.761 -0.000 2.352) 2.939 1.976 ( -1.333 -0.000 -4.052) 4.265 2.153 ( 2.492 0.000 -2.249) 3.356 2.154 ( 1.016 0.000 -7.591) 7.658 2.347 ( -1.451 -0.000 1.160) 1.858 2.383 ( -2.018 -0.000 -1.852) 2.739 2.519 ( -3.519 -0.000 -0.306) 3.532 2.534 ( 1.682 0.000 2.249) 2.809 2.657 ( -0.120 -0.000 -0.279) 0.303 2.906 ( -8.960 -0.000 14.508) 17.052 8.599 ( 0.774 0.000 -1.617) 1.793 8.612 ( -0.358 -0.000 1.252) 1.302 9.403 ( 1.370 0.000 0.774) 1.573 9.413 ( -0.580 -0.000 -0.721) 0.926 9.676 ( 1.190 0.000 0.647) 1.355 9.789 ( -2.818 -0.000 3.804) 4.734 29.430 ( 1.504 0.000 6.609) 6.778 29.620 ( 7.035 0.000 -24.427) 25.420 ======================= Grid point 9 (6/72) ======================= q-point: ( 0.29 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 10.131 1.836 8.070) 13.081 0.680 ( 9.653 -2.428 7.776) 12.631 0.820 ( -0.230 1.752 2.671) 3.203 0.941 ( -1.767 0.708 1.043) 2.170 1.047 ( 9.975 -4.745 5.417) 12.303 1.142 ( -0.558 3.130 -2.901) 4.303 1.184 ( -0.063 0.179 -1.635) 1.646 1.212 ( 0.712 0.636 -1.104) 1.459 1.267 ( -1.360 -1.827 -1.652) 2.813 1.303 ( 3.391 0.597 -2.019) 3.992 1.338 ( 1.820 -1.863 -3.788) 4.597 1.532 ( -1.656 1.052 0.653) 2.068 1.587 ( 3.235 0.487 -6.263) 7.065 1.603 ( -1.724 0.397 0.884) 1.978 1.651 ( 1.355 0.245 3.033) 3.331 1.744 ( -0.081 -1.880 0.904) 2.087 1.824 ( -0.905 1.416 -0.200) 1.692 1.884 ( -0.926 0.337 -0.172) 1.000 1.947 ( -1.138 0.576 0.039) 1.276 1.958 ( -1.180 -0.089 -0.752) 1.402 2.114 ( 0.885 1.270 -4.667) 4.917 2.167 ( 0.812 0.714 -3.904) 4.051 2.317 ( -1.835 2.214 -1.120) 3.086 2.398 ( 1.048 -4.657 -0.586) 4.810 2.471 ( -2.623 -0.831 -0.846) 2.878 2.560 ( 1.249 0.998 1.284) 2.050 2.650 ( 0.531 0.286 1.540) 1.654 2.850 ( -9.078 -0.649 8.976) 12.783 8.601 ( 0.946 0.041 -1.740) 1.980 8.614 ( -0.483 -0.014 1.483) 1.560 9.409 ( -0.760 -0.904 -0.982) 1.536 9.431 ( 1.881 0.119 0.950) 2.111 9.697 ( 0.996 -0.182 0.806) 1.295 9.759 ( -2.477 0.486 1.063) 2.739 29.478 ( -0.080 0.504 7.439) 7.457 29.563 ( 3.461 2.398 -14.609) 15.204 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.43 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 5.801 0.336 6.823) 8.962 0.802 ( 2.011 1.564 1.329) 2.874 0.845 ( 1.841 3.954 -1.229) 4.532 0.886 ( 4.300 1.224 2.474) 5.110 1.059 ( -0.391 1.510 -2.691) 3.110 1.124 ( -0.111 4.287 0.997) 4.403 1.170 ( -0.588 -0.526 -1.324) 1.541 1.238 ( -0.845 0.421 1.284) 1.593 1.269 ( -1.481 -2.114 -1.702) 3.092 1.340 ( 3.065 -0.843 -1.860) 3.683 1.434 ( 1.916 -5.226 -0.751) 5.617 1.499 ( -0.787 0.330 2.518) 2.658 1.565 ( -1.713 1.997 1.742) 3.155 1.599 ( 1.020 -0.066 -5.963) 6.050 1.698 ( 2.370 -0.599 0.796) 2.571 1.744 ( -0.475 2.705 1.212) 3.002 1.813 ( -0.776 0.085 -2.573) 2.688 1.837 ( -1.652 -3.990 -1.648) 4.622 1.926 ( 0.148 1.147 1.614) 1.986 1.979 ( 0.563 -1.757 3.003) 3.525 2.091 ( 0.128 0.974 -2.741) 2.912 2.093 ( -1.901 5.303 -1.729) 5.893 2.262 ( 0.084 0.546 -1.705) 1.793 2.465 ( -0.285 -1.451 0.445) 1.544 2.488 ( 0.667 -4.221 -0.896) 4.367 2.554 ( -0.246 1.373 0.621) 1.527 2.676 ( -0.429 0.784 3.431) 3.545 2.786 ( -3.537 -2.423 1.723) 4.620 8.606 ( 0.838 -0.059 -1.458) 1.683 8.613 ( -0.449 0.157 1.256) 1.343 9.403 ( -0.706 -0.524 -1.093) 1.403 9.464 ( 2.483 0.397 1.232) 2.800 9.718 ( 0.500 -0.508 0.594) 0.927 9.719 ( -2.441 0.376 -0.166) 2.475 29.474 ( -1.048 1.696 0.090) 1.996 29.517 ( -0.156 0.800 -2.150) 2.300 ======================= Grid point 11 (8/72) ======================= q-point: (-0.43 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -5.077 5.611 -0.388) 7.577 0.745 ( 0.042 6.635 -1.991) 6.928 0.870 ( 5.156 3.038 3.319) 6.844 0.934 ( 4.144 2.145 -0.759) 4.727 1.070 ( 3.859 -0.555 -1.640) 4.229 1.104 ( 0.920 -0.358 2.619) 2.799 1.174 ( -0.319 -0.990 0.808) 1.317 1.215 ( -2.974 -0.096 2.775) 4.069 1.277 ( 0.340 -1.103 -0.142) 1.163 1.348 ( -0.868 2.217 -1.497) 2.812 1.404 ( -3.733 4.397 -2.117) 6.144 1.464 ( -3.039 0.306 -2.354) 3.857 1.539 ( -2.688 0.306 -0.950) 2.867 1.580 ( 0.080 -2.137 -3.978) 4.516 1.676 ( -1.046 2.746 -2.378) 3.780 1.715 ( 0.346 0.403 -0.625) 0.821 1.799 ( -0.588 -1.278 0.566) 1.517 1.908 ( -2.374 -1.971 2.860) 4.208 1.948 ( -0.082 2.600 -1.630) 3.069 1.978 ( 1.853 -2.718 5.965) 6.812 2.062 ( 2.274 0.783 0.138) 2.409 2.101 ( 2.880 -2.669 0.188) 3.931 2.281 ( 1.616 -0.967 0.973) 2.119 2.482 ( -1.975 -2.760 -1.163) 3.588 2.510 ( -3.653 0.709 0.081) 3.722 2.540 ( 1.553 -0.275 2.146) 2.663 2.617 ( -2.466 3.138 1.557) 4.284 2.874 ( 5.318 -5.125 -3.182) 8.042 8.608 ( -0.127 0.323 0.575) 0.672 8.613 ( 0.428 -0.019 -0.846) 0.948 9.394 ( -0.454 -0.147 -0.935) 1.050 9.506 ( 3.122 0.423 1.539) 3.507 9.679 ( -2.148 0.114 -0.482) 2.205 9.731 ( -0.179 -0.780 -0.243) 0.837 29.430 ( -1.704 0.714 -1.384) 2.309 29.486 ( -2.874 0.897 2.138) 3.693 ======================= Grid point 12 (9/72) ======================= q-point: (-0.29 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -4.774 8.288 -2.359) 9.851 0.595 ( -0.330 11.610 -0.481) 11.625 0.893 ( 4.586 3.347 -0.292) 5.685 0.982 ( 1.600 -0.191 1.092) 1.946 1.027 ( -4.086 10.471 -4.416) 12.077 1.127 ( 0.349 0.722 0.859) 1.175 1.175 ( -0.773 0.831 0.391) 1.201 1.197 ( -3.046 0.247 0.258) 3.067 1.214 ( 1.201 0.173 2.833) 3.082 1.313 ( 0.837 -0.439 2.483) 2.657 1.370 ( -0.066 -1.919 0.972) 2.152 1.444 ( 0.638 -1.143 -4.105) 4.308 1.479 ( -3.832 0.066 -0.006) 3.833 1.579 ( -1.216 -2.464 -5.342) 6.007 1.619 ( -1.662 1.081 -0.295) 2.004 1.699 ( -2.536 0.362 0.958) 2.735 1.790 ( -0.595 0.481 -0.485) 0.906 1.914 ( 0.983 -1.128 1.369) 2.028 1.977 ( 1.405 -2.430 0.694) 2.891 2.056 ( -0.641 -2.056 5.016) 5.458 2.066 ( 1.343 1.047 -1.049) 2.000 2.190 ( 2.255 -0.253 2.024) 3.041 2.327 ( 1.138 -1.003 1.948) 2.469 2.439 ( -2.936 -0.774 -2.308) 3.814 2.476 ( -2.685 -1.784 -1.777) 3.681 2.552 ( 0.123 2.505 -0.296) 2.525 2.595 ( 1.856 -0.280 2.444) 3.082 3.010 ( 5.480 -4.504 -2.987) 7.697 8.604 ( 0.032 0.403 0.365) 0.545 8.614 ( 0.285 -0.026 -0.644) 0.704 9.385 ( -0.260 0.063 -0.542) 0.605 9.559 ( 3.735 0.268 1.977) 4.234 9.652 ( -1.266 -0.171 -0.307) 1.314 9.730 ( -1.034 -0.888 -1.733) 2.204 29.387 ( -3.490 0.381 1.606) 3.861 29.431 ( -3.266 1.464 1.090) 3.741 ======================= Grid point 13 (10/72) ======================= q-point: (-0.14 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( -0.000 10.198 -0.000) 10.198 0.412 ( -0.000 13.302 -0.000) 13.302 0.659 ( -0.000 21.324 -0.000) 21.324 0.967 ( 0.000 -1.121 0.000) 1.121 1.019 ( 0.000 -1.811 0.000) 1.811 1.104 ( -0.000 1.223 -0.000) 1.223 1.143 ( -0.000 2.206 -0.000) 2.206 1.179 ( 0.000 -0.406 0.000) 0.406 1.244 ( -0.000 0.519 -0.000) 0.519 1.331 ( 0.000 -1.025 0.000) 1.025 1.425 ( 0.000 -2.532 0.000) 2.532 1.456 ( 0.000 -0.681 0.000) 0.681 1.464 ( 0.000 -3.227 0.000) 3.227 1.587 ( 0.000 -2.013 0.000) 2.013 1.593 ( -0.000 0.511 -0.000) 0.511 1.651 ( -0.000 1.882 -0.000) 1.882 1.791 ( 0.000 -0.954 0.000) 0.954 1.948 ( 0.000 -1.366 0.000) 1.366 2.037 ( 0.000 -2.513 0.000) 2.513 2.043 ( -0.000 2.574 -0.000) 2.574 2.082 ( 0.000 -0.880 0.000) 0.880 2.194 ( -0.000 0.941 -0.000) 0.941 2.354 ( 0.000 -0.443 0.000) 0.443 2.430 ( 0.000 -0.581 0.000) 0.581 2.464 ( 0.000 -1.041 0.000) 1.041 2.519 ( -0.000 1.684 -0.000) 1.684 2.631 ( 0.000 -1.017 0.000) 1.017 3.112 ( 0.000 -3.632 0.000) 3.632 8.600 ( -0.000 0.275 -0.000) 0.275 8.615 ( 0.000 -0.028 0.000) 0.028 9.380 ( -0.000 0.093 -0.000) 0.093 9.617 ( 0.000 -0.969 0.000) 0.969 9.645 ( 0.000 -0.268 0.000) 0.268 9.711 ( 0.000 -0.016 0.000) 0.016 29.336 ( -0.000 1.603 -0.000) 1.603 29.383 ( -0.000 1.623 -0.000) 1.623 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.29 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 5.321 0.000 5.116) 7.381 0.837 ( 8.930 0.000 7.056) 11.381 0.879 ( 4.207 0.000 2.653) 4.973 0.929 ( -1.652 -0.000 1.533) 2.253 1.101 ( -2.847 -0.000 -2.740) 3.951 1.183 ( -0.182 -0.000 0.521) 0.552 1.194 ( 7.836 0.000 3.416) 8.548 1.204 ( -2.637 -0.000 -2.304) 3.502 1.256 ( 0.597 0.000 -0.495) 0.775 1.268 ( 0.747 0.000 -7.022) 7.062 1.373 ( 4.213 0.000 -1.902) 4.622 1.530 ( -0.806 -0.000 3.531) 3.622 1.579 ( -0.317 -0.000 -2.959) 2.976 1.616 ( 2.556 0.000 -1.415) 2.922 1.642 ( -2.047 -0.000 -2.122) 2.948 1.721 ( -0.770 -0.000 1.569) 1.747 1.830 ( -1.798 -0.000 -0.595) 1.894 1.879 ( -0.758 -0.000 1.197) 1.417 1.936 ( -0.969 -0.000 3.612) 3.739 1.947 ( -0.671 -0.000 -2.223) 2.322 2.097 ( -0.518 -0.000 -4.357) 4.387 2.179 ( 3.374 0.000 -5.981) 6.867 2.324 ( -0.657 -0.000 0.152) 0.674 2.386 ( 2.978 0.000 1.086) 3.170 2.418 ( -2.602 -0.000 -0.856) 2.739 2.595 ( 1.045 0.000 0.674) 1.243 2.642 ( -0.789 -0.000 0.357) 0.866 2.765 ( -8.656 -0.000 7.894) 11.715 8.606 ( 1.007 0.000 -1.959) 2.203 8.616 ( -0.448 -0.000 1.627) 1.688 9.394 ( -0.068 -0.000 -0.835) 0.838 9.470 ( 2.426 0.000 0.983) 2.617 9.710 ( 0.321 0.000 0.883) 0.940 9.725 ( -2.885 -0.000 0.027) 2.885 29.511 ( -1.817 -0.000 7.403) 7.622 29.531 ( 0.342 0.000 -11.293) 11.298 ======================= Grid point 17 (12/72) ======================= q-point: ( 0.43 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.252 2.026 0.388) 2.078 0.884 ( -0.739 3.269 0.357) 3.371 0.943 ( 4.529 1.033 3.005) 5.533 0.990 ( 5.895 0.190 1.915) 6.202 1.053 ( -1.434 0.498 -0.434) 1.579 1.155 ( 1.428 0.846 0.332) 1.692 1.179 ( -0.475 1.515 -3.005) 3.399 1.211 ( 0.234 0.644 -1.627) 1.765 1.286 ( 1.595 1.481 5.454) 5.872 1.320 ( -0.192 -5.221 -2.938) 5.994 1.387 ( 1.424 1.174 -2.683) 3.257 1.508 ( -3.071 0.654 -0.900) 3.266 1.558 ( -0.079 0.411 0.299) 0.514 1.600 ( -1.641 2.327 0.115) 2.849 1.696 ( 2.588 -3.436 -1.244) 4.478 1.724 ( -2.113 -2.745 -1.805) 3.906 1.773 ( -2.549 1.672 -1.624) 3.454 1.845 ( 0.354 2.730 2.257) 3.560 1.939 ( -0.008 -1.637 0.370) 1.678 1.989 ( 3.042 -1.471 4.452) 5.589 2.069 ( -0.703 -0.580 -4.034) 4.135 2.171 ( 2.967 5.628 -3.079) 7.068 2.279 ( 0.238 2.592 -0.508) 2.652 2.391 ( -1.946 -2.114 -0.221) 2.882 2.483 ( 0.625 -3.476 1.914) 4.017 2.572 ( -1.287 1.965 1.243) 2.658 2.675 ( -0.441 -1.428 1.087) 1.848 2.698 ( -3.430 -3.315 1.493) 4.998 8.610 ( 0.807 -0.015 -1.490) 1.694 8.617 ( -0.264 0.146 1.232) 1.268 9.391 ( 0.076 -0.053 -0.708) 0.714 9.510 ( 2.377 -0.007 0.905) 2.543 9.683 ( -2.554 0.084 -0.396) 2.586 9.716 ( -0.213 -0.235 0.617) 0.694 29.466 ( -1.027 1.189 -5.485) 5.706 29.509 ( -2.654 0.366 4.111) 4.907 ======================= Grid point 18 (13/72) ======================= q-point: (-0.43 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -2.494 5.697 -0.705) 6.259 0.820 ( 0.100 3.883 -1.509) 4.167 0.980 ( 0.979 0.405 0.536) 1.187 1.022 ( 1.842 5.092 1.437) 5.602 1.083 ( 3.215 -2.513 0.920) 4.183 1.145 ( 1.217 0.998 -1.156) 1.953 1.180 ( 0.283 0.414 -0.325) 0.597 1.207 ( 0.067 0.162 2.647) 2.653 1.293 ( 1.644 1.182 1.082) 2.295 1.333 ( -2.243 0.452 -0.495) 2.341 1.405 ( 2.593 -1.915 -2.325) 3.974 1.445 ( -2.075 2.843 -1.164) 3.707 1.506 ( -3.582 3.620 1.128) 5.216 1.541 ( -1.289 1.554 -2.189) 2.978 1.664 ( -3.493 1.446 -2.643) 4.613 1.698 ( -1.956 -1.058 -1.290) 2.571 1.791 ( 2.423 -1.446 -0.295) 2.837 1.867 ( -0.395 -2.994 1.914) 3.575 1.989 ( -0.004 -1.434 3.321) 3.618 2.005 ( 0.137 6.064 0.043) 6.065 2.066 ( 0.506 -1.172 -3.678) 3.893 2.163 ( 7.323 0.067 3.476) 8.106 2.293 ( 1.657 -1.423 -0.280) 2.202 2.393 ( -3.010 -2.161 0.433) 3.731 2.440 ( -6.445 -0.241 -0.936) 6.517 2.587 ( 1.640 0.268 2.340) 2.870 2.639 ( -0.754 2.158 1.020) 2.503 2.812 ( 2.167 -8.616 -2.174) 9.147 8.613 ( 0.395 0.023 -0.687) 0.793 8.616 ( -0.045 0.310 0.507) 0.596 9.388 ( 0.045 0.126 -0.462) 0.481 9.549 ( 1.932 -0.550 0.808) 2.165 9.650 ( -1.518 -0.002 -0.315) 1.551 9.716 ( -0.520 -0.202 0.024) 0.559 29.415 ( -1.007 1.069 -1.892) 2.395 29.476 ( -2.113 1.285 1.860) 3.094 ======================= Grid point 19 (14/72) ======================= q-point: (-0.29 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -0.000 8.148 -0.000) 8.148 0.740 ( -0.000 7.626 -0.000) 7.626 0.974 ( -0.000 2.978 -0.000) 2.978 0.985 ( 0.000 -0.266 0.000) 0.266 1.138 ( 0.000 -0.020 0.000) 0.020 1.147 ( -0.000 7.268 -0.000) 7.268 1.165 ( 0.000 -0.446 0.000) 0.446 1.176 ( 0.000 -0.167 0.000) 0.167 1.316 ( -0.000 7.418 -0.000) 7.418 1.318 ( 0.000 -1.353 0.000) 1.353 1.334 ( -0.000 0.307 -0.000) 0.307 1.409 ( 0.000 -0.578 0.000) 0.578 1.479 ( -0.000 1.789 -0.000) 1.789 1.502 ( 0.000 -2.813 0.000) 2.813 1.616 ( -0.000 0.793 -0.000) 0.793 1.687 ( -0.000 0.024 -0.000) 0.024 1.807 ( -0.000 1.600 -0.000) 1.600 1.924 ( -0.000 1.786 -0.000) 1.786 1.933 ( 0.000 -4.452 0.000) 4.452 2.037 ( 0.000 -2.127 0.000) 2.127 2.074 ( 0.000 -0.556 0.000) 0.556 2.248 ( -0.000 2.258 -0.000) 2.258 2.320 ( 0.000 -1.821 0.000) 1.821 2.378 ( 0.000 -2.716 0.000) 2.716 2.415 ( 0.000 -2.071 0.000) 2.071 2.587 ( -0.000 2.143 -0.000) 2.143 2.617 ( -0.000 0.543 -0.000) 0.543 2.947 ( 0.000 -7.630 0.000) 7.630 8.611 ( -0.000 0.381 -0.000) 0.381 8.614 ( -0.000 0.025 -0.000) 0.025 9.384 ( -0.000 0.190 -0.000) 0.190 9.583 ( 0.000 -1.193 0.000) 1.193 9.639 ( 0.000 -0.137 0.000) 0.137 9.711 ( -0.000 0.027 -0.000) 0.027 29.384 ( -0.000 1.436 -0.000) 1.436 29.440 ( -0.000 1.954 -0.000) 1.954 ======================= Grid point 24 (15/72) ======================= q-point: ( 0.43 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -1.606 -0.000 -2.023) 2.583 0.895 ( -1.029 -0.000 0.594) 1.188 0.975 ( 1.908 0.000 -0.326) 1.935 1.031 ( -1.539 -0.000 0.324) 1.573 1.090 ( 5.037 0.000 -0.789) 5.098 1.158 ( -0.415 -0.000 -0.875) 0.968 1.194 ( 0.336 0.000 -0.940) 0.999 1.214 ( -2.444 -0.000 3.307) 4.113 1.316 ( 7.095 0.000 0.183) 7.097 1.367 ( 0.526 0.000 2.748) 2.798 1.408 ( 3.124 0.000 -0.424) 3.153 1.421 ( -4.917 -0.000 -2.692) 5.606 1.584 ( -0.856 -0.000 0.464) 0.974 1.596 ( -1.389 -0.000 2.349) 2.729 1.653 ( -3.120 -0.000 -1.684) 3.545 1.671 ( -1.570 -0.000 -3.931) 4.233 1.752 ( 0.962 0.000 -0.580) 1.124 1.868 ( -2.968 -0.000 -1.219) 3.209 1.926 ( 1.391 0.000 5.465) 5.640 2.014 ( -0.233 -0.000 -5.129) 5.134 2.104 ( 8.067 0.000 3.876) 8.950 2.239 ( 2.987 0.000 -2.998) 4.232 2.338 ( 0.593 0.000 0.593) 0.838 2.368 ( -0.792 -0.000 0.899) 1.198 2.398 ( -6.363 -0.000 0.191) 6.365 2.580 ( -0.241 -0.000 0.559) 0.608 2.618 ( -0.703 -0.000 -0.339) 0.781 2.674 ( -0.830 -0.000 1.334) 1.571 8.613 ( 0.482 0.000 -0.868) 0.993 8.622 ( -0.061 -0.000 0.715) 0.718 9.390 ( 0.173 0.000 -0.355) 0.395 9.540 ( 1.385 0.000 0.449) 1.455 9.650 ( -1.592 -0.000 -0.303) 1.621 9.714 ( -0.301 -0.000 0.398) 0.499 29.433 ( -0.859 -0.000 -3.598) 3.699 29.496 ( -2.163 -0.000 3.041) 3.732 ======================= Grid point 25 (16/72) ======================= q-point: (-0.43 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -0.000 2.735 -0.000) 2.735 0.858 ( -0.000 3.008 -0.000) 3.008 1.003 ( -0.000 1.253 -0.000) 1.253 1.027 ( 0.000 -2.889 0.000) 2.889 1.147 ( -0.000 0.982 -0.000) 0.982 1.149 ( 0.000 -2.751 0.000) 2.751 1.182 ( -0.000 2.693 -0.000) 2.693 1.188 ( -0.000 0.890 -0.000) 0.890 1.331 ( -0.000 2.289 -0.000) 2.289 1.376 ( 0.000 -0.777 0.000) 0.777 1.389 ( -0.000 1.711 -0.000) 1.711 1.446 ( -0.000 0.336 -0.000) 0.336 1.552 ( -0.000 2.141 -0.000) 2.141 1.565 ( -0.000 3.420 -0.000) 3.420 1.624 ( 0.000 -0.061 0.000) 0.061 1.647 ( 0.000 -2.106 0.000) 2.106 1.803 ( 0.000 -3.373 0.000) 3.373 1.819 ( -0.000 0.986 -0.000) 0.986 1.977 ( 0.000 -1.474 0.000) 1.474 2.007 ( 0.000 -2.555 0.000) 2.555 2.158 ( -0.000 8.852 -0.000) 8.852 2.265 ( 0.000 -1.445 0.000) 1.445 2.309 ( 0.000 -1.354 0.000) 1.354 2.309 ( -0.000 2.591 -0.000) 2.591 2.368 ( 0.000 -0.777 0.000) 0.777 2.610 ( -0.000 0.216 -0.000) 0.216 2.663 ( -0.000 1.220 -0.000) 1.220 2.678 ( 0.000 -9.705 0.000) 9.705 8.614 ( -0.000 0.005 -0.000) 0.005 8.622 ( -0.000 0.210 -0.000) 0.210 9.390 ( -0.000 0.132 -0.000) 0.132 9.555 ( 0.000 -0.545 0.000) 0.545 9.637 ( -0.000 0.010 -0.000) 0.010 9.712 ( -0.000 0.028 -0.000) 0.028 29.413 ( -0.000 0.508 -0.000) 0.508 29.482 ( -0.000 0.778 -0.000) 0.778 ======================= Grid point 49 (17/72) ======================= 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 3.268 0.000 10.965) 11.441 0.273 ( 1.293 0.000 12.295) 12.363 0.527 ( 6.311 0.000 23.474) 24.307 0.908 ( 8.244 0.000 -5.763) 10.059 1.026 ( -1.117 -0.000 -5.743) 5.850 1.082 ( -7.322 -0.000 1.620) 7.499 1.097 ( 2.912 0.000 0.095) 2.914 1.187 ( -1.701 -0.000 -0.083) 1.703 1.228 ( 0.263 0.000 -0.745) 0.791 1.274 ( -0.209 -0.000 -3.079) 3.086 1.325 ( -2.979 -0.000 -5.938) 6.644 1.535 ( -4.910 -0.000 -1.520) 5.140 1.549 ( -2.238 -0.000 -0.568) 2.309 1.606 ( 1.053 0.000 0.724) 1.278 1.643 ( 1.627 0.000 -0.282) 1.651 1.652 ( 1.708 0.000 7.210) 7.409 1.824 ( -0.554 -0.000 0.081) 0.560 1.924 ( 3.022 0.000 -3.589) 4.692 1.926 ( -2.941 -0.000 -3.618) 4.662 1.989 ( -0.738 -0.000 -3.250) 3.332 2.098 ( 1.352 0.000 1.441) 1.976 2.129 ( -3.060 -0.000 1.823) 3.562 2.459 ( -3.057 -0.000 1.555) 3.430 2.466 ( -2.753 -0.000 -0.172) 2.758 2.523 ( 0.565 0.000 2.160) 2.233 2.617 ( 1.804 0.000 1.735) 2.503 2.652 ( -4.084 -0.000 1.196) 4.256 2.988 ( 19.578 0.000 -3.652) 19.916 8.599 ( -1.174 -0.000 0.264) 1.203 8.611 ( 0.951 0.000 0.021) 0.951 9.384 ( 0.470 0.000 0.435) 0.641 9.424 ( -0.445 -0.000 -0.425) 0.616 9.666 ( -0.141 -0.000 1.470) 1.477 9.806 ( 7.821 0.000 -1.501) 7.964 29.381 ( 5.088 0.000 2.126) 5.514 29.571 ( -35.715 -0.000 -1.925) 35.767 ======================= Grid point 50 (18/72) ======================= q-point: ( 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 6.265 -1.440 8.620) 10.753 0.463 ( 8.802 -4.046 7.792) 12.432 0.818 ( 8.032 -6.832 15.088) 18.408 0.956 ( 1.102 2.001 -5.211) 5.690 0.988 ( -2.694 0.264 -1.830) 3.267 1.019 ( 2.896 -1.867 -2.696) 4.375 1.136 ( 2.419 0.301 -0.221) 2.447 1.168 ( -0.606 0.050 -1.006) 1.175 1.206 ( 0.815 1.248 -1.087) 1.844 1.270 ( -1.210 -1.102 -3.000) 3.418 1.290 ( 0.681 -1.113 -0.801) 1.531 1.520 ( 1.738 1.210 0.821) 2.271 1.531 ( -1.428 -0.721 -1.282) 2.050 1.619 ( -2.212 -1.078 -6.212) 6.682 1.646 ( 2.251 -1.766 1.043) 3.046 1.712 ( 2.787 1.558 5.117) 6.032 1.803 ( 0.561 1.876 -1.339) 2.372 1.904 ( 0.714 -0.239 -2.250) 2.373 1.959 ( 0.489 0.075 0.272) 0.564 1.965 ( 0.748 -0.265 -4.130) 4.205 2.086 ( -3.336 -0.315 0.841) 3.455 2.132 ( 0.390 -1.235 0.466) 1.376 2.386 ( -2.802 2.554 1.931) 4.255 2.441 ( -4.068 -1.657 0.142) 4.395 2.543 ( 0.238 -0.067 1.145) 1.172 2.577 ( -5.000 0.420 1.159) 5.150 2.621 ( 2.459 2.978 0.887) 3.963 3.093 ( 0.370 0.971 -3.554) 3.703 8.590 ( -0.504 -0.107 -0.191) 0.549 8.627 ( 0.802 -0.095 0.621) 1.018 9.398 ( 0.917 -0.128 0.779) 1.210 9.434 ( -1.385 -2.433 -1.869) 3.366 9.677 ( 0.713 0.180 1.416) 1.595 9.829 ( 0.629 2.574 -1.873) 3.245 29.283 ( -4.859 -0.894 0.174) 4.944 29.484 ( 5.404 -0.198 5.492) 7.707 ======================= Grid point 51 (19/72) ======================= q-point: ( 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 7.159 -2.845 4.743) 9.047 0.654 ( 6.538 -2.198 3.992) 7.969 0.878 ( -4.571 1.422 1.843) 5.130 0.905 ( -0.262 0.747 -4.700) 4.767 1.018 ( 2.652 1.466 -5.054) 5.893 1.064 ( 2.000 -0.558 -1.593) 2.617 1.147 ( 0.886 2.078 -1.095) 2.510 1.195 ( 3.609 1.306 -0.679) 3.898 1.283 ( 1.267 -3.776 0.786) 4.060 1.290 ( 0.225 -3.028 2.536) 3.956 1.319 ( 3.880 -4.126 2.930) 6.376 1.508 ( -1.278 -1.659 -0.986) 2.315 1.539 ( 1.381 0.679 1.891) 2.438 1.585 ( -1.511 -2.780 -5.903) 6.697 1.690 ( -0.358 1.120 1.911) 2.243 1.743 ( 3.039 -0.125 0.803) 3.146 1.806 ( 2.436 0.463 -0.561) 2.542 1.862 ( -3.130 1.267 -3.325) 4.739 1.939 ( 0.572 0.959 1.493) 1.864 1.993 ( 2.290 1.012 0.602) 2.575 2.072 ( -1.483 -1.214 2.345) 3.028 2.139 ( -1.330 -1.372 -1.367) 2.350 2.299 ( -4.252 4.460 0.554) 6.187 2.427 ( -0.375 -2.619 -1.909) 3.263 2.511 ( -2.659 -0.424 -0.438) 2.728 2.558 ( -0.432 0.022 1.142) 1.222 2.628 ( 2.693 2.013 0.958) 3.496 3.011 ( -4.966 2.841 -1.347) 5.878 8.584 ( -0.384 -0.191 -0.429) 0.606 8.641 ( 0.320 -0.006 1.259) 1.299 9.419 ( 0.697 -0.262 0.700) 1.022 9.429 ( -1.264 -1.239 -1.521) 2.334 9.696 ( 1.268 0.090 1.125) 1.697 9.780 ( -1.276 1.939 -0.790) 2.452 29.290 ( 2.869 -1.176 -5.261) 6.107 29.582 ( 3.196 0.259 7.055) 7.750 ======================= Grid point 52 (20/72) ======================= q-point: ( 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 5.772 -0.430 -1.005) 5.875 0.737 ( 3.038 0.630 0.225) 3.111 0.787 ( -4.281 2.342 -1.246) 5.036 0.881 ( -1.386 0.899 1.884) 2.505 0.984 ( 0.637 0.811 -2.166) 2.399 1.106 ( 0.307 0.450 0.367) 0.657 1.118 ( 3.115 -2.137 -3.814) 5.368 1.216 ( 2.491 1.096 0.511) 2.768 1.302 ( -0.910 -1.129 -1.252) 1.916 1.333 ( 0.554 -2.396 -1.150) 2.715 1.435 ( 1.981 -2.739 -1.274) 3.612 1.512 ( -0.585 2.211 -0.209) 2.297 1.549 ( -2.997 1.057 -2.254) 3.896 1.571 ( -1.228 -0.948 -2.085) 2.599 1.659 ( -0.898 1.292 -2.234) 2.732 1.770 ( -2.171 -0.297 1.998) 2.965 1.829 ( 2.486 -2.620 4.338) 5.645 1.905 ( 4.089 -5.565 0.591) 6.931 1.946 ( 1.688 1.708 2.941) 3.797 2.004 ( 0.573 0.655 1.317) 1.579 2.047 ( -3.674 2.908 1.083) 4.809 2.133 ( -2.117 -0.129 4.700) 5.156 2.221 ( 1.567 -1.427 -2.486) 3.267 2.466 ( 2.016 -0.568 -0.199) 2.104 2.500 ( 0.170 -1.810 -2.377) 2.993 2.549 ( -1.052 0.165 -0.358) 1.123 2.644 ( 3.133 2.230 0.368) 3.863 2.866 ( -6.542 3.923 -2.209) 7.942 8.582 ( 0.093 -0.202 -0.743) 0.776 8.647 ( -0.495 0.075 1.687) 1.759 9.411 ( -1.469 -0.780 -1.300) 2.111 9.444 ( 1.544 0.290 0.875) 1.798 9.720 ( 1.098 -0.097 0.647) 1.278 9.733 ( -1.478 1.126 -0.648) 1.967 29.317 ( 2.635 -0.826 -5.744) 6.373 29.643 ( 0.138 -0.413 7.373) 7.385 ======================= Grid point 53 (21/72) ======================= q-point: (-0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -3.756 6.608 0.361) 7.609 0.659 ( -4.804 5.438 -4.617) 8.601 0.778 ( 1.429 3.305 -2.660) 4.477 0.875 ( 4.259 -0.911 2.181) 4.871 1.030 ( 0.765 -3.451 0.081) 3.535 1.137 ( 0.629 -0.313 1.627) 1.772 1.181 ( 0.614 -1.632 -2.060) 2.699 1.239 ( 1.477 1.041 0.258) 1.825 1.288 ( -1.120 -0.583 -1.413) 1.895 1.336 ( -3.490 2.954 0.157) 4.575 1.373 ( -2.353 0.017 -2.096) 3.151 1.461 ( -4.170 -1.803 -5.968) 7.501 1.507 ( 0.562 -1.028 -1.761) 2.115 1.549 ( 2.278 0.984 0.292) 2.499 1.660 ( -1.600 -1.505 -0.537) 2.261 1.760 ( -1.630 -0.666 1.827) 2.537 1.870 ( -1.901 -1.314 0.892) 2.477 1.900 ( -1.803 3.032 0.294) 3.540 1.980 ( 3.235 1.537 0.071) 3.583 2.008 ( -1.112 -0.927 3.085) 3.408 2.125 ( 4.178 -4.596 6.730) 9.158 2.155 ( -0.053 -1.745 3.260) 3.698 2.297 ( 2.742 -3.073 0.429) 4.140 2.492 ( 1.663 0.288 0.948) 1.935 2.511 ( -1.480 1.011 -1.549) 2.369 2.538 ( 1.848 -1.045 -2.212) 3.066 2.613 ( -2.628 5.328 0.448) 5.958 2.749 ( 2.347 0.972 -5.683) 6.225 8.584 ( 0.551 -0.109 -0.893) 1.055 8.643 ( -1.325 0.013 1.835) 2.264 9.395 ( -1.068 -0.424 -0.862) 1.437 9.468 ( 2.337 0.858 0.522) 2.544 9.698 ( -1.468 0.455 -0.237) 1.555 9.733 ( 0.200 -0.125 -0.070) 0.246 29.327 ( 1.772 -0.246 -5.266) 5.562 29.691 ( -2.757 -3.570 7.810) 9.019 ======================= Grid point 54 (22/72) ======================= q-point: (-0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -8.277 6.544 -2.326) 10.805 0.477 ( -2.655 10.438 5.266) 11.989 0.766 ( 3.656 2.128 -2.166) 4.753 0.888 ( -10.810 12.009 -1.085) 16.194 0.966 ( 4.438 -1.231 -0.183) 4.609 1.115 ( 0.526 -2.876 -1.350) 3.220 1.169 ( -1.435 0.446 -1.841) 2.376 1.243 ( -0.035 0.747 0.658) 0.996 1.279 ( -3.432 -2.043 -0.242) 4.001 1.359 ( -0.099 0.382 -2.899) 2.926 1.364 ( 0.176 -2.718 0.780) 2.833 1.438 ( 0.693 -5.023 -1.530) 5.296 1.518 ( 0.010 -2.206 -1.485) 2.660 1.557 ( -2.355 0.395 1.437) 2.787 1.637 ( -2.022 -0.420 0.880) 2.245 1.774 ( 0.809 -0.664 1.879) 2.151 1.836 ( -4.531 0.221 0.601) 4.576 1.890 ( 1.762 -1.044 -2.065) 2.908 1.996 ( 1.957 1.470 0.660) 2.536 2.045 ( 0.678 -1.350 3.599) 3.903 2.171 ( -2.753 0.336 0.383) 2.799 2.213 ( 0.461 0.141 0.257) 0.547 2.352 ( 0.171 -0.480 1.122) 1.232 2.442 ( -1.761 -0.097 -2.387) 2.968 2.508 ( 0.646 1.488 -0.075) 1.624 2.516 ( -0.946 -0.139 2.327) 2.516 2.609 ( 3.639 -0.612 2.395) 4.399 2.788 ( 8.831 2.707 -6.854) 11.502 8.591 ( 0.806 0.025 -0.762) 1.109 8.631 ( -1.807 -0.348 1.675) 2.488 9.384 ( -0.584 -0.164 -0.416) 0.735 9.487 ( 3.060 2.139 -0.511) 3.769 9.675 ( -1.290 -0.014 0.474) 1.374 9.727 ( -0.796 -0.006 -0.525) 0.954 29.322 ( 1.630 0.592 -4.137) 4.486 29.760 ( -6.440 -9.280 7.890) 13.778 ======================= Grid point 55 (23/72) ======================= q-point: (-0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( -6.262 3.018 6.980) 9.851 0.334 ( -3.736 8.357 9.373) 13.101 0.528 ( -7.228 15.126 11.064) 20.086 0.828 ( 6.608 0.104 -4.773) 8.152 1.033 ( 2.873 -0.979 -1.164) 3.251 1.106 ( -2.178 0.925 -4.271) 4.882 1.149 ( -3.044 -2.741 -0.041) 4.096 1.222 ( -0.531 1.281 0.728) 1.566 1.232 ( -3.259 0.933 0.379) 3.411 1.308 ( -1.949 -1.248 -4.958) 5.472 1.396 ( -1.885 -0.859 -5.096) 5.501 1.522 ( -1.179 -4.802 0.534) 4.973 1.559 ( 0.709 -2.462 3.448) 4.296 1.569 ( 2.881 -0.594 4.056) 5.010 1.621 ( -1.017 -0.161 -0.198) 1.048 1.728 ( -7.872 1.582 -1.809) 8.231 1.812 ( 0.873 -0.628 1.355) 1.730 1.917 ( 1.183 -1.300 -4.580) 4.906 1.995 ( -0.443 2.070 1.030) 2.354 2.056 ( -2.885 2.774 -6.766) 7.861 2.083 ( 0.662 0.360 1.728) 1.885 2.173 ( -2.788 1.235 -1.603) 3.446 2.436 ( 4.930 -4.714 5.517) 8.773 2.453 ( -0.860 -2.346 0.270) 2.513 2.509 ( -0.336 -1.028 0.407) 1.156 2.518 ( -0.299 0.761 4.185) 4.265 2.670 ( -0.355 -1.147 3.230) 3.446 2.826 ( 14.229 9.411 -5.366) 17.884 8.599 ( 0.826 0.036 -0.397) 0.917 8.619 ( -1.913 -0.507 0.977) 2.207 9.379 ( -0.058 -0.012 0.043) 0.073 9.472 ( 1.985 4.371 -2.446) 5.388 9.665 ( -0.885 -0.165 1.137) 1.450 9.722 ( 1.041 -0.149 1.381) 1.736 29.326 ( 3.005 0.692 -1.614) 3.480 29.839 ( -14.894 -15.993 0.383) 21.858 ======================= Grid point 57 (24/72) ======================= q-point: ( 0.14 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 9.973 0.000 9.239) 13.595 0.594 ( 10.314 0.000 2.394) 10.588 0.915 ( -4.521 -0.000 -0.185) 4.525 0.916 ( 3.292 0.000 -6.200) 7.020 1.027 ( 7.066 0.000 17.356) 18.739 1.083 ( 7.071 0.000 -7.843) 10.560 1.141 ( -1.415 -0.000 -2.475) 2.851 1.164 ( 1.161 0.000 0.846) 1.436 1.229 ( -0.125 -0.000 -1.591) 1.596 1.231 ( 1.059 0.000 0.596) 1.215 1.303 ( 1.493 0.000 0.884) 1.735 1.473 ( -2.866 -0.000 -7.760) 8.272 1.553 ( 1.150 0.000 -5.576) 5.693 1.564 ( 1.240 0.000 0.808) 1.480 1.657 ( 0.777 0.000 2.074) 2.215 1.756 ( -0.213 -0.000 1.566) 1.581 1.860 ( 3.466 0.000 -0.263) 3.476 1.890 ( -2.394 -0.000 -2.674) 3.589 1.941 ( 1.802 0.000 1.178) 2.153 2.008 ( 2.722 0.000 -1.161) 2.959 2.045 ( -2.418 -0.000 0.532) 2.476 2.111 ( -1.984 -0.000 0.281) 2.004 2.366 ( -2.979 -0.000 -0.143) 2.983 2.382 ( -2.693 -0.000 2.484) 3.664 2.504 ( -4.591 -0.000 -1.067) 4.714 2.561 ( 1.026 0.000 0.351) 1.085 2.652 ( 0.030 0.000 -0.568) 0.568 3.054 ( -4.884 -0.000 -0.057) 4.884 8.581 ( -0.409 -0.000 -0.365) 0.549 8.641 ( 0.444 0.000 1.367) 1.437 9.398 ( -0.685 -0.000 -0.677) 0.964 9.419 ( 1.519 0.000 0.714) 1.679 9.698 ( 0.979 0.000 1.251) 1.589 9.816 ( -2.732 -0.000 -1.405) 3.072 29.275 ( 4.964 0.000 -7.079) 8.646 29.589 ( 3.601 0.000 8.107) 8.870 ======================= Grid point 58 (25/72) ======================= q-point: ( 0.29 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 9.288 1.559 0.271) 9.421 0.772 ( 7.986 0.303 6.328) 10.194 0.847 ( -2.071 2.209 -1.315) 3.301 0.916 ( 2.631 1.173 -3.740) 4.720 1.057 ( 0.944 3.770 -5.489) 6.725 1.090 ( 0.119 0.852 -1.008) 1.325 1.176 ( -0.850 -0.631 -0.044) 1.059 1.214 ( -1.274 -2.345 -1.184) 2.920 1.251 ( 1.038 -2.612 -0.261) 2.823 1.290 ( 3.140 3.896 -0.586) 5.038 1.331 ( 3.612 -4.426 6.959) 9.004 1.463 ( 3.834 -3.355 -3.871) 6.398 1.556 ( 1.780 0.730 -2.682) 3.300 1.568 ( 0.098 0.814 2.270) 2.414 1.685 ( -1.538 -2.337 0.224) 2.806 1.759 ( -0.293 -1.688 0.220) 1.727 1.828 ( -1.538 2.936 -0.215) 3.322 1.849 ( 0.321 3.355 -1.100) 3.546 1.978 ( 0.698 -0.103 2.293) 2.400 2.028 ( 0.975 0.558 1.038) 1.530 2.054 ( -0.921 -1.629 2.517) 3.136 2.083 ( -1.089 -2.026 -2.762) 3.594 2.304 ( -3.497 4.141 0.057) 5.421 2.386 ( 1.444 -2.761 -0.508) 3.157 2.460 ( -1.842 -1.522 -0.168) 2.395 2.568 ( 0.662 0.811 -0.459) 1.143 2.653 ( 0.224 -0.985 -1.088) 1.485 2.954 ( -7.231 1.839 0.427) 7.474 8.577 ( 0.071 -0.108 -0.619) 0.633 8.651 ( -0.240 0.088 1.759) 1.778 9.390 ( -0.558 -0.465 -0.633) 0.964 9.448 ( 1.962 0.031 0.538) 2.035 9.717 ( 0.760 -0.047 0.927) 1.199 9.762 ( -2.846 0.636 -0.894) 3.050 29.308 ( 4.700 0.062 -7.723) 9.041 29.655 ( -0.152 0.639 8.308) 8.334 ======================= Grid point 59 (26/72) ======================= q-point: ( 0.43 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -1.536 2.771 -2.935) 4.319 0.804 ( 3.692 3.234 -1.720) 5.200 0.862 ( 5.941 4.129 -1.818) 7.460 0.934 ( 2.882 -0.105 5.444) 6.161 1.009 ( 2.058 3.482 -2.068) 4.543 1.097 ( 0.741 -2.196 -1.213) 2.615 1.141 ( 0.766 1.553 -1.385) 2.218 1.217 ( -1.594 -2.795 -1.866) 3.720 1.272 ( 1.254 1.818 0.501) 2.265 1.302 ( 1.465 -2.180 -1.737) 3.149 1.410 ( -0.288 -1.197 -1.076) 1.635 1.510 ( -2.174 0.706 -2.946) 3.729 1.535 ( 0.215 3.277 -1.643) 3.672 1.583 ( 0.851 0.050 2.425) 2.571 1.675 ( -0.078 2.425 -1.175) 2.696 1.726 ( -2.552 -0.302 -0.398) 2.601 1.800 ( -1.957 -2.603 -0.506) 3.296 1.919 ( 3.510 -3.186 6.875) 8.351 1.990 ( 0.336 -0.486 3.485) 3.535 2.025 ( 0.091 0.980 -0.673) 1.192 2.033 ( -1.364 0.182 -0.100) 1.380 2.127 ( -1.331 -0.723 4.970) 5.196 2.222 ( 1.565 0.254 -1.956) 2.517 2.445 ( -0.520 -3.317 -1.070) 3.524 2.501 ( 3.955 -1.641 0.667) 4.334 2.551 ( -0.114 1.492 -0.896) 1.744 2.676 ( 1.405 -1.788 -2.505) 3.383 2.801 ( -7.940 3.224 -1.115) 8.642 8.580 ( 0.614 -0.160 -0.783) 1.007 8.649 ( -0.923 0.283 1.720) 1.973 9.386 ( -0.352 -0.187 -0.427) 0.584 9.480 ( 2.426 0.120 0.194) 2.437 9.711 ( -2.469 0.412 -0.533) 2.559 9.729 ( 0.075 -0.129 0.450) 0.474 29.326 ( 3.230 0.194 -5.828) 6.665 29.657 ( -3.796 0.551 7.116) 8.084 ======================= Grid point 60 (27/72) ======================= q-point: (-0.43 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -3.043 6.494 -2.247) 7.516 0.725 ( 0.519 6.313 0.709) 6.374 0.879 ( 3.592 4.656 -2.233) 6.291 0.978 ( 4.137 3.118 -0.749) 5.234 1.005 ( 1.853 -1.716 0.741) 2.632 1.147 ( 0.908 -1.264 1.585) 2.222 1.178 ( 2.322 -0.267 -1.026) 2.553 1.229 ( -0.175 -2.513 -1.202) 2.791 1.256 ( -1.784 1.111 -0.778) 2.241 1.338 ( 1.146 -0.035 -0.500) 1.251 1.370 ( -2.193 2.275 -2.457) 4.002 1.386 ( -2.185 4.495 -2.164) 5.447 1.479 ( -1.423 0.008 -1.765) 2.268 1.574 ( -1.923 0.912 1.388) 2.541 1.644 ( 0.419 1.071 -1.063) 1.566 1.739 ( -0.774 -1.397 2.483) 2.952 1.808 ( -2.017 -2.016 -0.234) 2.862 1.911 ( -2.082 1.810 -0.653) 2.835 1.986 ( -1.274 -1.011 4.316) 4.612 2.016 ( 0.173 -0.302 -2.164) 2.192 2.142 ( -0.428 -1.490 5.527) 5.740 2.172 ( 4.634 -3.329 4.776) 7.441 2.285 ( 2.425 -3.032 -0.328) 3.897 2.471 ( -1.386 -2.342 1.040) 2.914 2.487 ( -4.352 1.688 -1.944) 5.056 2.573 ( 1.418 0.866 -0.160) 1.669 2.630 ( -2.534 3.144 0.044) 4.038 2.766 ( 6.492 -3.732 -6.123) 9.673 8.589 ( 0.945 -0.096 -0.710) 1.186 8.635 ( -1.285 0.441 1.344) 1.911 9.382 ( -0.059 0.064 -0.114) 0.144 9.517 ( 2.935 0.147 -0.584) 2.996 9.675 ( -1.930 0.012 0.100) 1.933 9.727 ( -0.708 -0.038 -0.043) 0.710 29.337 ( 2.713 0.413 -3.792) 4.681 29.617 ( -6.931 -1.100 6.094) 9.294 ======================= Grid point 61 (28/72) ======================= q-point: (-0.29 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -1.620 9.411 1.641) 9.689 0.634 ( -0.532 9.697 3.852) 10.448 0.851 ( 4.060 2.256 -4.185) 6.252 0.980 ( -0.076 8.835 0.222) 8.838 1.024 ( 0.917 2.245 2.665) 3.603 1.090 ( 0.258 1.233 -2.639) 2.924 1.154 ( -1.675 1.281 -2.066) 2.952 1.199 ( -2.279 -1.361 -2.058) 3.359 1.268 ( 0.588 1.656 2.340) 2.927 1.291 ( -2.722 0.212 -4.016) 4.856 1.353 ( 1.081 -0.790 -2.948) 3.238 1.396 ( 1.591 -3.079 2.115) 4.060 1.501 ( 1.762 -2.136 -0.337) 2.790 1.550 ( -0.630 -0.127 4.367) 4.414 1.626 ( -0.506 0.794 0.586) 1.109 1.731 ( -5.193 -1.262 1.408) 5.526 1.799 ( -0.044 0.288 -0.121) 0.315 1.892 ( 0.979 -0.431 -1.460) 1.810 2.010 ( -0.506 -0.857 -1.172) 1.538 2.037 ( -0.330 -2.841 3.392) 4.437 2.142 ( -3.065 1.670 -0.135) 3.493 2.227 ( -0.599 1.718 -0.288) 1.842 2.352 ( 0.098 -1.431 0.784) 1.634 2.388 ( -0.537 -1.809 -2.080) 2.809 2.504 ( -1.620 -1.778 4.820) 5.387 2.542 ( 0.709 1.925 -0.082) 2.053 2.626 ( -0.661 -1.271 0.464) 1.506 2.907 ( 9.894 -2.508 -5.843) 11.761 8.601 ( 0.995 0.049 -0.410) 1.077 8.617 ( -1.082 0.367 0.728) 1.355 9.382 ( 0.257 0.187 0.288) 0.428 9.545 ( 2.398 0.603 -2.745) 3.694 9.658 ( -1.121 -0.308 0.820) 1.422 9.717 ( -0.179 -0.120 0.430) 0.481 29.355 ( 3.265 0.930 -1.529) 3.723 29.552 ( -11.186 -3.194 5.517) 12.875 ======================= Grid point 62 (29/72) ======================= q-point: (-0.14 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 3.664 7.777 6.593) 10.834 0.464 ( -2.358 11.567 5.276) 12.930 0.805 ( 3.490 12.106 9.163) 15.579 0.905 ( 5.586 1.160 -3.172) 6.527 1.032 ( -0.912 -0.364 -1.920) 2.156 1.068 ( -2.839 0.845 -1.225) 3.205 1.108 ( 1.696 0.585 -2.052) 2.725 1.183 ( -1.967 -1.734 -2.319) 3.501 1.209 ( -2.145 0.519 -1.124) 2.477 1.286 ( 1.104 1.053 -0.154) 1.534 1.335 ( -1.061 0.412 -4.982) 5.110 1.461 ( 0.724 -2.762 1.678) 3.312 1.578 ( 1.094 -2.164 3.110) 3.944 1.607 ( 0.709 -0.201 1.737) 1.887 1.618 ( 2.112 0.049 1.433) 2.553 1.666 ( -1.962 1.182 1.488) 2.732 1.798 ( -0.864 -0.961 -0.771) 1.505 1.916 ( 2.211 -0.603 -1.403) 2.687 1.979 ( -4.900 2.279 -5.876) 7.983 2.003 ( -1.563 -0.734 -1.444) 2.251 2.114 ( 0.249 -0.725 2.155) 2.287 2.163 ( -1.425 3.295 -2.134) 4.176 2.368 ( -2.214 -3.389 1.389) 4.280 2.485 ( 3.904 -3.663 2.865) 6.072 2.503 ( -0.886 0.662 1.071) 1.539 2.541 ( -0.204 0.571 2.893) 2.956 2.623 ( -3.599 -1.765 0.740) 4.076 3.038 ( 8.026 -1.272 -5.709) 9.931 8.601 ( -0.556 0.260 0.129) 0.627 8.614 ( 0.866 0.079 -0.033) 0.870 9.387 ( 0.515 0.233 0.644) 0.856 9.515 ( -0.839 2.465 -4.652) 5.331 9.660 ( -0.076 -0.373 1.317) 1.371 9.756 ( 3.142 -1.950 0.716) 3.767 29.395 ( 3.277 0.518 1.970) 3.859 29.432 ( -13.934 -2.026 4.185) 14.689 ======================= Grid point 65 (30/72) ======================= q-point: ( 0.29 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.646 -0.000 -0.024) 0.646 0.825 ( 6.531 0.000 -3.977) 7.647 0.939 ( 1.497 0.000 0.686) 1.646 0.959 ( 3.828 0.000 -2.673) 4.669 1.042 ( 1.478 0.000 -4.971) 5.186 1.100 ( 3.133 0.000 -1.844) 3.636 1.131 ( -1.098 -0.000 -0.264) 1.129 1.185 ( -0.811 -0.000 -1.538) 1.739 1.258 ( 1.586 0.000 1.355) 2.086 1.375 ( 1.435 0.000 3.727) 3.994 1.385 ( 0.916 0.000 5.732) 5.805 1.476 ( 3.913 0.000 -3.986) 5.585 1.590 ( 2.011 0.000 -2.111) 2.915 1.600 ( -1.815 -0.000 -0.926) 2.037 1.609 ( 0.966 0.000 3.232) 3.373 1.732 ( -2.283 -0.000 0.004) 2.283 1.826 ( -2.824 -0.000 -0.343) 2.844 1.897 ( 2.529 0.000 2.297) 3.417 1.982 ( -3.981 -0.000 4.707) 6.165 2.022 ( -1.394 -0.000 -1.085) 1.766 2.042 ( 4.483 0.000 -6.343) 7.767 2.061 ( 0.131 0.000 5.206) 5.207 2.323 ( 0.083 0.000 -0.423) 0.431 2.395 ( 2.523 0.000 -0.092) 2.525 2.411 ( -1.411 -0.000 0.229) 1.430 2.582 ( 0.586 0.000 -1.827) 1.919 2.626 ( -0.699 -0.000 -1.764) 1.898 2.857 ( -8.522 -0.000 0.479) 8.536 8.577 ( 0.646 0.000 -0.746) 0.987 8.654 ( -0.790 -0.000 1.820) 1.984 9.383 ( 0.060 0.000 -0.079) 0.099 9.481 ( 2.288 0.000 0.003) 2.288 9.718 ( -2.963 -0.000 -0.686) 3.041 9.727 ( 0.052 0.000 0.620) 0.622 29.331 ( 3.696 0.000 -6.638) 7.598 29.673 ( -3.950 -0.000 7.363) 8.355 ======================= Grid point 66 (31/72) ======================= q-point: ( 0.43 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -1.169 2.644 -1.422) 3.222 0.879 ( 1.913 1.614 -1.216) 2.783 0.919 ( 1.704 -1.035 -5.290) 5.653 0.963 ( 2.944 2.005 -2.917) 4.604 1.070 ( 0.575 -1.563 0.506) 1.741 1.135 ( 0.830 0.248 -0.922) 1.265 1.174 ( 3.427 -0.696 -0.404) 3.520 1.186 ( 4.897 1.563 1.865) 5.469 1.290 ( 0.814 0.753 0.473) 1.205 1.344 ( 0.380 3.062 -0.077) 3.086 1.396 ( -1.880 1.304 1.734) 2.871 1.462 ( -2.470 -0.553 -1.840) 3.129 1.593 ( -0.076 3.230 0.162) 3.234 1.602 ( 0.631 0.507 2.638) 2.759 1.672 ( 1.800 -3.463 -1.184) 4.078 1.694 ( -3.253 -0.446 -0.035) 3.284 1.742 ( -2.819 1.534 -0.711) 3.287 1.927 ( -4.039 0.644 3.323) 5.270 1.982 ( -1.222 -2.016 -2.714) 3.595 2.026 ( 4.393 -1.718 5.383) 7.157 2.073 ( 2.886 1.495 2.583) 4.152 2.133 ( 2.566 -2.028 1.554) 3.621 2.265 ( 0.617 4.742 -0.709) 4.835 2.395 ( -0.749 -1.544 0.512) 1.791 2.497 ( -0.400 -3.563 -0.660) 3.645 2.571 ( 1.815 -0.652 -1.392) 2.378 2.622 ( -0.539 -2.655 -3.848) 4.706 2.727 ( -6.514 1.762 -0.734) 6.788 8.587 ( 1.073 -0.060 -0.636) 1.249 8.647 ( -1.087 0.251 1.430) 1.814 9.386 ( 0.274 0.135 0.285) 0.418 9.513 ( 2.178 -0.178 -0.584) 2.263 9.676 ( -2.325 0.042 -0.217) 2.335 9.725 ( -0.571 -0.030 0.182) 0.600 29.347 ( 2.959 0.218 -4.089) 5.052 29.626 ( -6.240 0.672 5.257) 8.187 ======================= Grid point 67 (32/72) ======================= q-point: (-0.43 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -0.579 4.875 0.572) 4.943 0.821 ( 0.113 4.128 1.280) 4.323 0.933 ( 2.324 0.695 -3.391) 4.169 1.026 ( 5.627 -1.051 -4.540) 7.306 1.073 ( 0.072 3.806 2.040) 4.319 1.127 ( -1.036 -0.871 -1.217) 1.820 1.177 ( -0.902 0.725 -0.545) 1.280 1.223 ( -1.790 0.317 -1.661) 2.462 1.288 ( 5.721 1.576 -1.024) 6.022 1.349 ( -1.493 0.568 -0.516) 1.679 1.370 ( 1.005 0.393 2.010) 2.281 1.421 ( 0.600 1.272 -0.348) 1.449 1.512 ( -1.641 5.669 0.712) 5.945 1.575 ( -1.301 2.789 3.579) 4.721 1.652 ( -1.205 0.240 0.823) 1.479 1.683 ( -2.533 -1.817 0.488) 3.155 1.799 ( 3.523 -2.548 -1.378) 4.561 1.883 ( -2.883 -0.147 1.613) 3.306 1.970 ( -1.526 -1.708 -2.520) 3.405 2.022 ( 0.181 4.717 2.694) 5.435 2.146 ( -1.007 -0.574 5.709) 5.825 2.220 ( 5.290 -2.271 1.245) 5.890 2.285 ( 2.718 -1.879 0.117) 3.306 2.399 ( -8.559 0.860 -2.356) 8.919 2.420 ( -1.578 -2.570 2.120) 3.686 2.589 ( -0.177 0.308 -1.986) 2.018 2.627 ( -1.416 1.376 -2.440) 3.139 2.748 ( 5.698 -7.490 -3.155) 9.926 8.601 ( 1.174 -0.005 -0.290) 1.209 8.632 ( -1.085 0.479 0.782) 1.421 9.390 ( 0.358 0.299 0.626) 0.781 9.541 ( 1.511 -0.505 -1.511) 2.196 9.651 ( -1.230 -0.117 0.423) 1.306 9.716 ( -0.633 -0.015 -0.107) 0.642 29.372 ( 3.236 0.333 -1.351) 3.522 29.541 ( -6.717 0.946 3.143) 7.476 ======================= Grid point 68 (33/72) ======================= q-point: (-0.29 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.461 7.108 3.108) 7.772 0.780 ( 0.461 7.205 3.343) 7.956 0.903 ( 1.442 2.554 -4.081) 5.026 1.003 ( -1.760 1.513 -0.099) 2.323 1.092 ( 2.073 -0.112 -2.507) 3.255 1.120 ( 0.736 -0.283 -3.736) 3.818 1.125 ( -1.470 0.926 -3.624) 4.019 1.168 ( -1.938 3.540 -2.291) 4.641 1.289 ( 0.758 2.209 0.431) 2.375 1.324 ( 0.437 -0.507 -0.156) 0.687 1.371 ( -1.637 6.460 4.093) 7.821 1.418 ( 2.773 0.843 1.396) 3.217 1.498 ( 2.106 -3.278 2.602) 4.685 1.581 ( 1.326 -0.328 4.151) 4.370 1.648 ( 1.236 1.708 2.421) 3.210 1.682 ( 0.551 -0.157 -0.184) 0.602 1.811 ( 0.797 1.095 -4.327) 4.534 1.884 ( -1.702 -1.179 3.828) 4.352 1.956 ( -1.361 -1.047 -2.935) 3.401 2.013 ( -1.276 -0.298 3.129) 3.392 2.126 ( -2.906 1.854 -1.220) 3.656 2.229 ( -3.130 0.644 0.422) 3.224 2.298 ( -1.908 -1.174 -1.603) 2.755 2.379 ( 3.805 -3.527 0.100) 5.189 2.475 ( -0.622 -2.762 4.367) 5.204 2.569 ( -1.555 -0.744 -1.736) 2.446 2.584 ( -0.237 1.337 -1.707) 2.182 2.914 ( 4.197 -6.711 -3.225) 8.547 8.612 ( -0.648 0.447 0.127) 0.797 8.617 ( 0.821 0.103 0.165) 0.844 9.395 ( 0.405 0.295 1.001) 1.119 9.543 ( -0.513 -0.046 -2.978) 3.022 9.650 ( 0.092 -0.274 0.970) 1.012 9.718 ( 0.547 -0.722 0.118) 0.913 29.407 ( 0.158 0.808 1.811) 1.989 29.452 ( -2.228 1.444 0.899) 2.803 ======================= Grid point 69 (34/72) ======================= q-point: (-0.14 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 2.505 6.305 3.494) 7.631 0.649 ( 0.725 9.993 4.073) 10.815 0.896 ( -0.189 -0.769 -1.281) 1.506 0.945 ( -2.628 0.951 -1.007) 2.971 1.037 ( -0.250 2.904 -5.971) 6.644 1.087 ( -1.008 1.554 -2.463) 3.082 1.119 ( 1.047 -1.414 -3.146) 3.605 1.139 ( 2.515 -0.632 -1.532) 3.012 1.287 ( 4.991 5.865 6.096) 9.822 1.309 ( -1.339 1.684 2.423) 3.240 1.326 ( 0.530 0.981 -2.082) 2.362 1.471 ( 3.145 -0.944 2.881) 4.368 1.552 ( -1.865 0.447 1.993) 2.766 1.642 ( 1.800 -2.738 1.651) 3.670 1.668 ( 1.636 1.806 1.323) 2.773 1.696 ( 2.934 1.505 0.531) 3.340 1.789 ( 0.950 1.300 -1.860) 2.460 1.882 ( -2.523 -2.352 -4.131) 5.382 1.944 ( 1.116 -0.146 0.241) 1.151 1.954 ( -3.103 0.294 -0.345) 3.136 2.100 ( -1.654 -0.486 1.159) 2.078 2.183 ( -1.316 1.859 -0.631) 2.363 2.290 ( -2.815 -3.147 -0.044) 4.223 2.469 ( -0.213 -0.675 -1.061) 1.276 2.518 ( 2.292 -2.901 1.716) 4.076 2.551 ( -1.531 -1.093 -0.406) 1.924 2.564 ( -0.445 0.816 1.687) 1.926 3.011 ( -0.479 -4.766 -2.973) 5.638 8.597 ( -0.577 0.291 -0.273) 0.702 8.629 ( 0.698 0.101 0.664) 0.969 9.404 ( 0.570 0.214 1.207) 1.352 9.495 ( -2.223 1.242 -3.228) 4.112 9.669 ( 1.100 -0.277 1.187) 1.642 9.752 ( 0.824 -2.092 -0.182) 2.256 29.333 ( -2.810 2.291 -0.923) 3.742 29.496 ( 4.530 0.618 4.072) 6.122 ======================= Grid point 73 (35/72) ======================= q-point: ( 0.43 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 0.029 0.000 -0.052) 0.060 0.905 ( -0.279 -0.000 0.186) 0.336 0.934 ( 4.392 0.000 -2.802) 5.210 1.010 ( 4.017 0.000 -4.738) 6.212 1.039 ( -1.910 -0.000 -0.155) 1.916 1.144 ( 2.089 0.000 -0.852) 2.256 1.193 ( 1.855 0.000 1.531) 2.406 1.290 ( -3.912 -0.000 2.615) 4.706 1.321 ( 5.779 0.000 -0.321) 5.788 1.356 ( -0.400 -0.000 -1.189) 1.254 1.382 ( -2.027 -0.000 -0.953) 2.239 1.441 ( 0.876 0.000 0.106) 0.882 1.595 ( -2.657 -0.000 1.444) 3.024 1.608 ( -3.703 -0.000 -1.649) 4.054 1.652 ( -1.706 -0.000 1.611) 2.346 1.669 ( 2.319 0.000 4.516) 5.077 1.744 ( 1.906 0.000 -0.295) 1.929 1.892 ( -3.193 -0.000 2.354) 3.967 1.930 ( -1.620 -0.000 -2.270) 2.789 2.081 ( -0.456 -0.000 7.451) 7.465 2.171 ( 6.600 0.000 2.956) 7.232 2.175 ( 5.656 0.000 -2.328) 6.116 2.334 ( 0.523 0.000 -0.963) 1.096 2.377 ( -7.380 -0.000 -2.044) 7.658 2.395 ( -1.195 -0.000 1.516) 1.930 2.540 ( 0.606 0.000 -3.860) 3.907 2.594 ( 0.285 0.000 -1.837) 1.859 2.670 ( -2.054 -0.000 -1.914) 2.808 8.601 ( 1.265 0.000 -0.216) 1.284 8.639 ( -1.135 -0.000 0.860) 1.424 9.395 ( 0.314 0.000 0.794) 0.854 9.531 ( 1.235 0.000 -1.200) 1.722 9.650 ( -1.245 -0.000 0.238) 1.268 9.716 ( -0.684 -0.000 -0.235) 0.723 29.377 ( 3.295 0.000 -1.488) 3.615 29.560 ( -6.246 -0.000 2.685) 6.798 ======================= Grid point 75 (36/72) ======================= q-point: (-0.43 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 1.551 2.944 1.674) 3.725 0.870 ( 0.246 1.960 0.875) 2.161 0.978 ( 2.278 2.047 -1.280) 3.319 1.021 ( -1.498 -3.015 -0.920) 3.489 1.063 ( 3.249 -0.784 -4.080) 5.274 1.152 ( -3.707 2.431 -1.762) 4.770 1.189 ( 1.052 1.383 0.161) 1.745 1.223 ( -0.190 0.997 2.220) 2.441 1.306 ( -3.102 1.064 -3.372) 4.704 1.349 ( 0.199 1.618 -1.493) 2.210 1.412 ( 3.150 -1.471 2.264) 4.149 1.455 ( 1.135 -0.091 1.676) 2.026 1.514 ( -2.093 3.019 -0.615) 3.724 1.601 ( -1.008 0.087 2.146) 2.372 1.657 ( 0.953 -1.079 1.243) 1.902 1.723 ( 3.403 2.062 6.167) 7.339 1.778 ( 0.145 -1.989 -2.372) 3.099 1.864 ( -1.654 1.047 2.598) 3.253 1.922 ( 0.006 -2.002 -0.205) 2.013 2.099 ( -0.740 1.680 1.576) 2.419 2.171 ( -4.397 2.213 3.015) 5.773 2.253 ( 1.879 -0.948 -1.707) 2.710 2.272 ( -4.441 3.353 -0.863) 5.631 2.322 ( 3.494 -0.238 -0.149) 3.505 2.388 ( 0.268 -1.834 2.239) 2.906 2.548 ( -1.121 -0.866 -4.889) 5.090 2.621 ( 0.494 -0.182 -2.789) 2.839 2.680 ( 2.005 -7.053 -1.295) 7.446 8.619 ( 1.054 0.062 0.380) 1.122 8.624 ( -1.071 0.229 0.183) 1.110 9.402 ( 0.141 0.155 1.151) 1.170 9.535 ( -0.082 -0.275 -1.801) 1.823 9.645 ( 0.229 -0.052 0.686) 0.725 9.706 ( -0.258 -0.140 -0.540) 0.615 29.428 ( 3.877 0.441 1.307) 4.115 29.484 ( -4.017 0.624 0.136) 4.068 ======================= Grid point 76 (37/72) ======================= q-point: (-0.29 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.208 5.152 0.715) 5.206 0.870 ( -0.509 2.085 2.311) 3.154 0.919 ( -2.976 2.939 -3.176) 5.251 0.998 ( -3.403 1.354 -2.773) 4.594 1.054 ( 0.679 -1.894 -0.646) 2.113 1.107 ( 0.308 2.154 -2.648) 3.427 1.148 ( 0.226 3.605 -2.129) 4.193 1.196 ( 0.183 4.091 -1.287) 4.292 1.267 ( -3.010 -2.596 0.090) 3.976 1.350 ( 3.775 -0.256 0.442) 3.810 1.440 ( -0.593 3.008 0.356) 3.087 1.486 ( 0.920 -0.848 1.728) 2.134 1.496 ( 2.248 -0.380 2.149) 3.133 1.619 ( 1.888 -0.047 4.099) 4.513 1.707 ( 2.994 -0.492 -0.102) 3.036 1.767 ( 1.506 2.596 3.375) 4.517 1.782 ( 1.703 -1.686 -2.082) 3.175 1.826 ( -3.455 0.049 0.824) 3.552 1.958 ( 0.016 0.326 1.477) 1.513 2.040 ( -2.699 -1.018 1.203) 3.125 2.090 ( -3.602 7.175 -1.660) 8.199 2.161 ( -2.862 -1.790 3.785) 5.071 2.282 ( -0.321 1.037 -1.490) 1.843 2.389 ( 4.411 -3.071 -0.008) 5.375 2.460 ( 1.175 -2.091 0.893) 2.560 2.514 ( -0.763 -0.615 -2.820) 2.985 2.599 ( 0.161 0.922 -2.338) 2.518 2.815 ( 0.011 -8.358 -2.156) 8.631 8.605 ( -0.805 0.268 -0.360) 0.922 8.633 ( 0.625 0.144 0.959) 1.153 9.409 ( 0.077 0.087 1.414) 1.418 9.512 ( -1.641 0.176 -2.374) 2.891 9.664 ( 1.445 -0.100 0.922) 1.717 9.711 ( 0.338 -0.811 -0.570) 1.047 29.401 ( -2.032 2.090 -1.616) 3.333 29.513 ( 4.679 0.434 3.452) 5.831 ======================= Grid point 77 (38/72) ======================= q-point: (-0.14 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 1.484 2.290 -0.766) 2.834 0.778 ( -1.785 6.446 1.052) 6.770 0.837 ( -5.069 -0.938 -0.498) 5.179 0.926 ( -3.524 0.698 -2.832) 4.575 1.008 ( -0.689 3.174 -2.881) 4.341 1.089 ( 0.721 -0.883 0.151) 1.150 1.142 ( 3.097 4.420 -3.330) 6.341 1.161 ( 2.634 -0.874 -0.332) 2.795 1.288 ( 0.445 -1.849 0.309) 1.927 1.367 ( 0.781 2.896 -0.183) 3.005 1.435 ( 3.473 1.275 0.276) 3.710 1.496 ( -1.052 -0.221 1.085) 1.527 1.543 ( -1.139 -3.405 -0.097) 3.592 1.661 ( 2.107 1.971 1.497) 3.250 1.698 ( -6.779 1.123 -3.759) 7.833 1.754 ( 1.995 -0.685 1.770) 2.754 1.802 ( 3.380 3.633 4.830) 6.925 1.861 ( 4.158 -2.015 -1.617) 4.895 1.937 ( -1.562 0.562 1.635) 2.330 1.989 ( 1.953 4.056 2.176) 4.999 2.049 ( -3.568 -3.407 0.848) 5.006 2.150 ( -3.201 -0.343 3.224) 4.556 2.245 ( 0.126 1.617 -2.374) 2.875 2.463 ( 0.305 -0.038 -2.144) 2.166 2.503 ( 2.237 -1.808 -0.440) 2.910 2.542 ( 2.321 -2.762 1.736) 4.004 2.574 ( -0.419 0.870 -1.604) 1.872 2.882 ( -3.699 -6.064 -2.521) 7.537 8.591 ( -0.381 0.213 -0.634) 0.770 8.643 ( 0.088 0.124 1.407) 1.415 9.419 ( 0.463 -0.117 1.406) 1.485 9.462 ( -2.213 0.828 -2.246) 3.260 9.694 ( 1.770 -0.050 0.859) 1.968 9.728 ( -0.102 -1.398 -0.613) 1.530 29.342 ( 0.446 2.087 -3.968) 4.505 29.590 ( 3.480 0.932 5.937) 6.945 ======================= Grid point 82 (39/72) ======================= q-point: (-0.43 -0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -0.920 -0.000 0.664) 1.134 0.882 ( 0.221 0.000 -0.688) 0.723 0.953 ( -1.529 -0.000 -1.782) 2.348 1.024 ( -9.004 -0.000 -5.250) 10.423 1.055 ( 2.985 0.000 2.916) 4.173 1.113 ( 2.225 0.000 -3.788) 4.393 1.191 ( -1.685 -0.000 -0.968) 1.943 1.233 ( 2.845 0.000 1.844) 3.390 1.279 ( -1.734 -0.000 -2.280) 2.864 1.336 ( -0.892 -0.000 1.182) 1.481 1.459 ( -0.401 -0.000 1.919) 1.960 1.488 ( 4.323 0.000 1.370) 4.534 1.561 ( 3.326 0.000 1.645) 3.710 1.578 ( -2.994 -0.000 0.499) 3.035 1.684 ( 2.348 0.000 0.659) 2.438 1.737 ( -2.644 -0.000 0.598) 2.711 1.802 ( 2.361 0.000 4.325) 4.927 1.864 ( -1.214 -0.000 -0.980) 1.560 1.942 ( 2.591 0.000 5.098) 5.718 2.007 ( -9.696 -0.000 -4.319) 10.614 2.129 ( -0.422 -0.000 4.597) 4.616 2.285 ( 1.929 0.000 0.923) 2.138 2.318 ( -0.681 -0.000 -0.716) 0.988 2.372 ( -0.149 -0.000 1.819) 1.825 2.382 ( 3.534 0.000 -0.859) 3.637 2.517 ( 1.314 0.000 -4.470) 4.659 2.601 ( 1.078 0.000 -2.165) 2.419 2.623 ( -0.450 -0.000 -3.296) 3.327 8.610 ( -0.950 -0.000 -0.393) 1.028 8.636 ( 0.617 0.000 1.140) 1.296 9.410 ( -0.188 -0.000 1.401) 1.414 9.514 ( -1.220 -0.000 -1.858) 2.223 9.662 ( 1.554 0.000 0.798) 1.747 9.700 ( 0.071 0.000 -0.861) 0.864 29.437 ( -2.048 -0.000 -2.435) 3.181 29.519 ( 5.606 0.000 3.974) 6.872 ======================= Grid point 83 (40/72) ======================= q-point: (-0.29 -0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -5.870 2.653 -3.009) 7.110 0.825 ( -8.234 -0.067 -5.394) 9.844 0.887 ( 0.243 1.067 -1.239) 1.653 0.916 ( -5.238 -0.514 -3.062) 6.089 1.098 ( 2.680 1.115 2.943) 4.134 1.128 ( 1.540 -0.056 -1.975) 2.505 1.185 ( -0.478 2.036 -1.640) 2.658 1.230 ( 1.224 0.694 0.468) 1.483 1.267 ( 0.838 2.668 2.914) 4.039 1.385 ( 2.921 -3.077 1.814) 4.615 1.454 ( -0.520 0.367 -0.941) 1.136 1.478 ( -5.176 2.831 0.215) 5.903 1.513 ( 0.957 0.549 -1.510) 1.871 1.659 ( 1.257 -2.384 2.046) 3.384 1.703 ( -0.682 0.816 0.196) 1.081 1.724 ( 0.434 -3.043 -0.804) 3.177 1.820 ( 0.062 1.429 2.707) 3.061 1.875 ( 1.127 -0.766 2.093) 2.498 1.906 ( -2.927 -0.808 -1.466) 3.372 1.992 ( 0.696 0.456 4.211) 4.293 2.153 ( 0.131 0.077 3.057) 3.061 2.219 ( -0.533 8.653 1.089) 8.738 2.296 ( 0.175 1.167 1.117) 1.625 2.408 ( 3.402 -2.703 1.018) 4.462 2.434 ( -0.348 -2.229 -1.388) 2.649 2.522 ( 3.168 0.792 -2.649) 4.204 2.588 ( -0.187 0.157 -4.272) 4.279 2.673 ( -0.577 -7.027 -2.711) 7.554 8.595 ( -0.492 0.081 -0.781) 0.927 8.647 ( 0.010 0.136 1.757) 1.762 9.415 ( -0.189 -0.142 1.459) 1.478 9.478 ( -1.987 0.291 -1.855) 2.734 9.694 ( 2.028 -0.001 0.617) 2.120 9.701 ( 0.147 -0.479 -0.812) 0.954 29.393 ( -0.451 1.054 -4.331) 4.480 29.624 ( 5.586 0.963 6.315) 8.485 ======================= Grid point 84 (41/72) ======================= q-point: (-0.14 -0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -6.784 -2.889 -2.367) 7.744 0.725 ( -5.973 -2.293 -5.369) 8.352 0.804 ( -5.412 0.519 -3.210) 6.314 0.865 ( 1.459 3.000 0.203) 3.342 1.086 ( 0.028 5.010 0.005) 5.011 1.124 ( 0.908 0.540 1.697) 1.999 1.189 ( 2.639 -0.357 0.668) 2.746 1.220 ( 0.248 2.151 -1.450) 2.606 1.283 ( 1.597 -0.659 0.389) 1.771 1.372 ( -6.017 -1.134 -0.674) 6.160 1.425 ( -1.914 0.884 -0.985) 2.327 1.476 ( 2.541 -2.944 -2.032) 4.388 1.513 ( 2.048 1.579 -0.647) 2.666 1.608 ( -4.224 3.012 -3.072) 6.029 1.711 ( -1.402 1.233 2.184) 2.873 1.755 ( -0.247 -1.524 0.368) 1.587 1.863 ( 1.864 -3.136 0.268) 3.658 1.891 ( -1.665 -1.197 0.760) 2.187 1.909 ( 1.505 0.031 2.829) 3.205 2.006 ( -0.020 0.665 4.376) 4.426 2.127 ( 2.716 5.942 1.487) 6.701 2.163 ( 0.124 1.787 3.573) 3.996 2.291 ( 2.379 2.259 0.800) 3.377 2.453 ( 0.608 -1.191 0.192) 1.351 2.512 ( 1.896 -2.643 -1.387) 3.536 2.540 ( 0.917 -1.821 1.355) 2.448 2.561 ( 0.312 0.229 -4.872) 4.888 2.730 ( -1.513 -5.052 -3.934) 6.580 8.586 ( 0.070 0.086 -0.924) 0.931 8.650 ( -0.723 0.235 2.026) 2.164 9.428 ( -0.130 -0.290 0.744) 0.809 9.434 ( -1.153 0.286 -1.044) 1.582 9.705 ( -0.471 -0.741 -0.566) 1.045 9.722 ( 1.455 0.061 0.227) 1.474 29.350 ( 0.609 1.145 -5.382) 5.536 29.698 ( 2.777 3.003 7.803) 8.810 ======================= Grid point 90 (42/72) ======================= q-point: (-0.29 -0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -11.979 -0.000 -10.204) 15.736 0.665 ( -7.906 -0.000 -2.321) 8.239 0.822 ( -4.850 -0.000 -2.320) 5.376 0.915 ( 2.110 0.000 -1.089) 2.375 1.083 ( -6.562 -0.000 -2.992) 7.212 1.161 ( 3.502 0.000 1.667) 3.879 1.225 ( -0.958 -0.000 -0.435) 1.052 1.258 ( 3.857 0.000 3.675) 5.327 1.261 ( -5.833 -0.000 0.454) 5.851 1.381 ( -1.292 -0.000 3.012) 3.278 1.407 ( -0.269 -0.000 -3.035) 3.047 1.512 ( 0.276 0.000 4.264) 4.273 1.521 ( 2.085 0.000 -4.655) 5.101 1.645 ( -1.904 -0.000 0.714) 2.033 1.658 ( 0.732 0.000 -3.439) 3.516 1.736 ( 0.499 0.000 4.083) 4.113 1.841 ( 0.119 0.000 -0.136) 0.180 1.885 ( 0.990 0.000 3.624) 3.757 1.914 ( 1.408 0.000 -1.018) 1.737 2.022 ( -0.725 -0.000 3.692) 3.762 2.184 ( 1.480 0.000 2.763) 3.134 2.277 ( -3.559 -0.000 2.116) 4.140 2.334 ( 2.464 0.000 1.638) 2.959 2.349 ( -1.616 -0.000 -2.300) 2.811 2.452 ( 2.332 0.000 2.445) 3.379 2.554 ( -1.539 -0.000 -3.479) 3.804 2.572 ( 4.916 0.000 -7.291) 8.794 2.620 ( 2.281 0.000 -0.940) 2.467 8.587 ( 0.023 0.000 -0.993) 0.993 8.655 ( -0.610 -0.000 2.344) 2.422 9.417 ( -0.205 -0.000 1.296) 1.312 9.443 ( -1.991 -0.000 -1.449) 2.462 9.693 ( -0.170 -0.000 -0.571) 0.596 9.723 ( 1.600 0.000 0.001) 1.600 29.369 ( -0.180 -0.000 -5.679) 5.681 29.758 ( 5.748 0.000 8.462) 10.229 ======================= Grid point 91 (43/72) ======================= q-point: (-0.14 -0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -9.226 -5.112 -4.381) 11.421 0.541 ( -10.477 -2.089 -1.673) 10.813 0.755 ( -0.849 0.979 -3.105) 3.364 0.922 ( -5.776 -3.675 -0.466) 6.862 0.958 ( -4.966 -1.252 -2.820) 5.846 1.166 ( -0.360 3.335 -0.693) 3.425 1.203 ( -1.995 0.601 -0.454) 2.133 1.221 ( 1.580 -0.828 0.034) 1.784 1.330 ( 3.710 1.625 3.474) 5.336 1.348 ( -2.924 0.993 0.837) 3.199 1.396 ( -1.174 -0.178 -0.412) 1.257 1.476 ( 1.599 2.281 -4.495) 5.288 1.559 ( 0.109 -1.266 0.730) 1.466 1.606 ( -1.864 2.809 -0.740) 3.451 1.681 ( -1.450 1.084 2.164) 2.821 1.745 ( 0.252 -0.509 0.428) 0.712 1.844 ( -0.135 -1.730 1.175) 2.096 1.903 ( 0.938 1.722 -1.554) 2.502 1.931 ( 1.523 -1.044 2.890) 3.429 2.032 ( -0.369 -0.330 3.063) 3.103 2.204 ( -1.100 1.597 2.099) 2.857 2.210 ( 0.670 1.356 -0.881) 1.750 2.348 ( -0.570 -0.828 1.246) 1.601 2.411 ( 2.301 -3.347 0.649) 4.113 2.493 ( 1.177 -0.159 0.494) 1.286 2.518 ( -1.202 -0.559 -1.465) 1.976 2.576 ( 3.153 1.852 -4.559) 5.844 2.686 ( 3.694 -2.923 -2.529) 5.347 8.586 ( 0.479 -0.003 -0.965) 1.078 8.652 ( -1.344 0.447 2.396) 2.784 9.407 ( -1.511 0.325 -0.932) 1.805 9.432 ( 0.641 -1.199 0.821) 1.588 9.687 ( -0.741 -0.219 -0.041) 0.774 9.736 ( 0.374 0.040 -0.669) 0.768 29.334 ( 0.161 0.161 -5.636) 5.640 29.845 ( 3.106 4.940 9.046) 10.765 ======================= Grid point 98 (44/72) ======================= q-point: (-0.14 -0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( -6.372 -0.000 6.337) 8.987 0.375 ( -11.130 -0.000 3.596) 11.697 0.607 ( -19.637 -0.000 0.667) 19.648 0.774 ( 3.884 0.000 -4.212) 5.730 1.000 ( 3.500 0.000 -1.223) 3.707 1.160 ( -2.687 -0.000 -3.159) 4.147 1.190 ( 0.864 0.000 -1.179) 1.462 1.224 ( -0.395 -0.000 0.541) 0.670 1.279 ( -6.233 -0.000 1.116) 6.333 1.373 ( -0.903 -0.000 -5.046) 5.126 1.428 ( 2.120 0.000 3.183) 3.824 1.504 ( 1.843 0.000 -3.376) 3.847 1.535 ( -0.099 -0.000 4.767) 4.768 1.610 ( -0.750 -0.000 -0.686) 1.017 1.676 ( -5.576 -0.000 2.289) 6.028 1.776 ( 3.002 0.000 1.356) 3.294 1.799 ( -2.100 -0.000 -2.216) 3.053 1.933 ( 1.765 0.000 -1.582) 2.371 1.958 ( 1.158 0.000 2.564) 2.813 2.031 ( 0.287 0.000 1.077) 1.115 2.142 ( -4.491 -0.000 -3.541) 5.719 2.216 ( -1.040 -0.000 -4.419) 4.540 2.361 ( 3.734 0.000 4.566) 5.898 2.460 ( 2.154 0.000 4.250) 4.764 2.494 ( -0.396 -0.000 0.695) 0.800 2.521 ( 2.213 0.000 0.160) 2.219 2.613 ( 4.239 0.000 -8.652) 9.635 2.687 ( 0.120 0.000 3.301) 3.303 8.590 ( 0.754 0.000 -0.788) 1.091 8.646 ( -1.811 -0.000 2.108) 2.779 9.389 ( -0.866 -0.000 -0.490) 0.995 9.427 ( 0.103 0.000 0.504) 0.515 9.675 ( -0.970 -0.000 0.646) 1.166 9.727 ( -0.801 -0.000 -0.830) 1.154 29.311 ( 0.836 0.000 -4.364) 4.443 29.998 ( 4.365 0.000 5.325) 6.885 ======================= Grid point 99 (45/72) ======================= 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 1.002 0.000 8.882) 8.938 0.502 ( 0.546 0.000 7.294) 7.314 0.778 ( 6.163 0.000 -4.578) 7.677 0.834 ( -3.132 -0.000 -5.928) 6.705 0.980 ( 6.331 0.000 10.049) 11.877 1.079 ( -5.962 -0.000 -2.122) 6.328 1.148 ( 3.696 0.000 7.863) 8.688 1.180 ( -2.747 -0.000 0.147) 2.751 1.203 ( 0.693 0.000 -0.605) 0.920 1.254 ( -2.782 -0.000 -0.938) 2.936 1.256 ( 2.311 0.000 0.376) 2.342 1.460 ( -1.596 -0.000 -12.059) 12.165 1.512 ( 0.611 0.000 -0.180) 0.637 1.538 ( -4.027 -0.000 -3.356) 5.242 1.663 ( 0.565 0.000 3.835) 3.877 1.754 ( 0.526 0.000 -2.856) 2.904 1.795 ( -1.031 -0.000 2.840) 3.022 1.855 ( 1.150 0.000 -1.996) 2.304 1.908 ( 3.178 0.000 1.365) 3.459 1.946 ( -2.036 -0.000 -1.918) 2.797 2.134 ( 2.031 0.000 1.460) 2.501 2.150 ( -3.227 -0.000 0.067) 3.228 2.470 ( -0.062 -0.000 0.433) 0.438 2.476 ( -2.281 -0.000 0.094) 2.282 2.570 ( -0.363 -0.000 2.114) 2.145 2.609 ( 1.307 0.000 -1.406) 1.920 2.746 ( -8.934 -0.000 6.093) 10.814 2.881 ( 12.954 0.000 -6.052) 14.298 8.606 ( -1.786 -0.000 0.282) 1.808 8.610 ( 1.649 0.000 -0.106) 1.652 9.396 ( 0.749 0.000 0.697) 1.023 9.412 ( -0.734 -0.000 -0.691) 1.008 9.709 ( -0.779 -0.000 2.395) 2.519 9.763 ( 2.587 0.000 -2.414) 3.539 29.442 ( 10.446 0.000 3.334) 10.965 29.514 ( -17.658 -0.000 -3.210) 17.947 ======================= Grid point 100 (46/72) ======================= q-point: ( 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 2.950 -0.208 3.904) 4.898 0.609 ( 5.672 -2.868 3.226) 7.128 0.766 ( -0.464 -0.743 -8.757) 8.801 0.849 ( 5.806 -0.393 -2.472) 6.322 0.987 ( -4.916 0.410 -1.358) 5.117 1.090 ( 2.252 2.262 3.405) 4.667 1.147 ( 2.097 1.353 1.542) 2.933 1.184 ( 1.693 3.483 -1.030) 4.007 1.235 ( -0.837 -2.056 -0.790) 2.356 1.288 ( 3.221 -0.993 2.529) 4.214 1.312 ( 0.111 -4.627 8.492) 9.672 1.378 ( -2.651 -4.722 -11.632) 12.830 1.510 ( -0.348 -1.294 0.214) 1.357 1.559 ( 2.738 -0.659 2.329) 3.655 1.696 ( 1.763 -0.138 3.314) 3.756 1.727 ( 0.589 1.576 -3.981) 4.322 1.803 ( 1.207 1.213 2.508) 3.036 1.857 ( 1.750 1.326 -2.262) 3.152 1.906 ( -2.201 -0.652 -2.545) 3.427 1.970 ( 2.735 -1.645 0.640) 3.255 2.107 ( -2.425 -0.249 0.779) 2.560 2.166 ( 0.780 0.379 1.889) 2.079 2.435 ( -3.158 0.392 1.115) 3.372 2.450 ( -2.735 2.495 2.015) 4.214 2.541 ( -2.682 1.401 -0.891) 3.154 2.605 ( -0.905 -1.097 0.168) 1.432 2.651 ( -5.807 0.086 2.724) 6.415 2.969 ( 4.698 1.085 -7.308) 8.755 8.588 ( -0.944 -0.081 0.027) 0.947 8.637 ( 1.892 0.040 0.241) 1.908 9.404 ( -0.856 -0.839 -1.029) 1.580 9.417 ( 0.885 -0.529 0.889) 1.361 9.711 ( -0.022 0.295 1.571) 1.599 9.768 ( 1.190 0.974 -3.191) 3.542 29.302 ( -9.608 -0.381 0.583) 9.633 29.612 ( 9.369 1.076 6.314) 11.349 ======================= Grid point 101 (47/72) ======================= q-point: ( 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 4.812 -0.870 -0.848) 4.963 0.667 ( 1.206 0.753 -3.501) 3.779 0.818 ( 5.530 -4.499 -4.977) 8.694 0.883 ( -4.649 0.302 0.743) 4.718 0.937 ( 2.596 -0.076 1.024) 2.792 1.083 ( 1.049 1.931 3.009) 3.726 1.123 ( 1.490 5.017 -0.756) 5.288 1.199 ( 2.876 -0.283 -0.110) 2.892 1.265 ( 0.487 -2.293 -1.260) 2.662 1.291 ( -4.117 -3.166 -1.309) 5.356 1.347 ( 0.595 -2.821 -4.272) 5.154 1.449 ( 1.526 -0.523 -1.226) 2.026 1.552 ( 1.191 0.832 1.215) 1.893 1.585 ( -1.240 -0.585 1.334) 1.913 1.701 ( 0.029 2.190 0.010) 2.190 1.781 ( 5.387 -2.419 1.975) 6.226 1.811 ( 0.556 -0.358 1.206) 1.375 1.844 ( -2.381 -0.893 0.690) 2.635 1.912 ( 4.331 -0.921 0.262) 4.436 2.045 ( 2.347 -2.430 1.021) 3.530 2.113 ( 1.031 -1.605 1.394) 2.362 2.145 ( -2.762 2.004 2.105) 4.010 2.334 ( -5.553 4.639 2.109) 7.537 2.403 ( -1.153 -0.956 -0.364) 1.542 2.498 ( -1.636 -0.118 -0.450) 1.700 2.586 ( -4.169 -1.024 1.525) 4.556 2.629 ( 1.288 0.387 -0.627) 1.483 2.917 ( -1.326 3.609 -6.812) 7.822 8.578 ( -0.669 -0.099 -0.130) 0.689 8.662 ( 1.358 0.134 0.539) 1.467 9.397 ( -0.819 -0.642 -1.035) 1.468 9.442 ( 0.631 -0.547 1.005) 1.306 9.719 ( 0.728 0.198 0.824) 1.117 9.743 ( -0.164 1.144 -2.198) 2.483 29.240 ( -2.329 -1.382 -0.338) 2.729 29.725 ( 5.016 2.186 5.922) 8.063 ======================= Grid point 103 (48/72) ======================= q-point: ( 0.43 0.00 -0.60) 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.800 1.192 -5.389) 5.577 0.691 ( 4.416 -0.947 -0.456) 4.539 0.778 ( -4.741 2.101 -0.133) 5.188 0.903 ( 1.162 0.492 -3.291) 3.524 1.017 ( 3.002 -2.652 4.931) 6.353 1.078 ( 1.418 1.958 1.773) 2.999 1.125 ( 1.666 -2.237 1.617) 3.224 1.235 ( 1.720 0.197 0.348) 1.765 1.269 ( -1.463 -0.301 -0.723) 1.660 1.296 ( -0.450 -2.455 -1.986) 3.190 1.386 ( 0.485 -0.461 -2.624) 2.708 1.424 ( 0.252 -2.325 -5.835) 6.286 1.495 ( -3.192 4.928 -0.883) 5.937 1.591 ( 0.973 -0.643 0.166) 1.178 1.624 ( -2.061 3.490 0.004) 4.053 1.802 ( -2.990 -1.431 0.239) 3.324 1.859 ( 0.351 -1.477 0.845) 1.737 1.899 ( 4.705 -0.587 -1.636) 5.016 2.020 ( 1.531 -0.644 1.562) 2.280 2.079 ( -2.063 1.285 3.115) 3.951 2.116 ( 1.018 -2.343 5.177) 5.773 2.180 ( 1.512 -1.277 -0.407) 2.020 2.239 ( -1.004 0.106 4.470) 4.582 2.440 ( 3.318 -2.247 -0.824) 4.092 2.492 ( 0.433 -0.354 1.038) 1.179 2.544 ( -2.958 0.327 0.105) 2.978 2.641 ( 1.109 -0.023 -0.768) 1.349 2.765 ( -4.856 5.672 -6.572) 9.947 8.572 ( -0.220 -0.069 -0.221) 0.319 8.675 ( 0.228 0.063 0.739) 0.776 9.389 ( -0.568 -0.350 -0.628) 0.916 9.459 ( 0.596 -0.068 0.548) 0.812 9.714 ( -0.574 0.656 -0.947) 1.287 9.732 ( 0.573 0.051 0.399) 0.700 29.241 ( 0.257 -0.902 -1.441) 1.720 29.769 ( 1.185 0.740 3.927) 4.168 ======================= Grid point 104 (49/72) ======================= q-point: (-0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -3.409 2.548 -0.316) 4.268 0.687 ( -3.046 2.632 1.328) 4.239 0.748 ( 3.331 3.011 1.406) 4.705 0.873 ( 1.681 1.343 -1.200) 2.463 1.064 ( -1.728 -1.468 0.138) 2.271 1.135 ( 1.839 -2.332 -1.184) 3.197 1.160 ( -1.349 3.532 0.860) 3.877 1.231 ( -0.652 1.679 -1.859) 2.588 1.259 ( -0.474 -1.528 -0.774) 1.777 1.313 ( 0.301 -1.748 -2.129) 2.771 1.345 ( -1.074 1.809 0.980) 2.320 1.360 ( -2.693 -1.225 -1.466) 3.302 1.506 ( 1.246 -4.031 -1.082) 4.356 1.550 ( 0.092 2.300 1.830) 2.941 1.652 ( 0.835 -3.427 -0.818) 3.621 1.790 ( 0.200 0.412 0.996) 1.096 1.857 ( -2.342 0.237 0.021) 2.354 1.902 ( -1.525 2.222 -1.041) 2.889 2.004 ( 0.071 0.440 1.925) 1.976 2.084 ( -0.124 -1.021 2.694) 2.884 2.182 ( 2.755 -0.288 -1.659) 3.228 2.200 ( -0.809 -0.012 0.315) 0.868 2.297 ( 2.198 -2.747 -0.829) 3.615 2.467 ( -3.428 2.567 -2.407) 4.913 2.516 ( 1.524 1.201 -0.416) 1.984 2.551 ( 2.278 0.054 2.908) 3.694 2.601 ( -0.248 1.616 -0.667) 1.766 2.666 ( 1.550 -2.165 0.302) 2.679 8.572 ( 0.378 -0.022 -0.279) 0.471 8.674 ( -1.063 -0.142 0.876) 1.385 9.384 ( -0.339 -0.118 -0.137) 0.384 9.469 ( 1.034 0.525 -0.304) 1.199 9.699 ( -0.607 0.025 0.387) 0.720 9.735 ( -0.280 0.036 0.088) 0.296 29.248 ( 1.251 0.184 -2.024) 2.387 29.796 ( -1.663 -2.928 1.736) 3.788 ======================= Grid point 105 (50/72) ======================= q-point: (-0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -5.643 2.009 6.102) 8.551 0.628 ( -1.649 4.587 6.196) 7.884 0.717 ( 0.815 3.204 -0.643) 3.368 0.898 ( 1.068 1.963 -0.119) 2.238 1.020 ( -0.202 7.099 6.010) 9.303 1.041 ( -2.934 0.240 -5.458) 6.201 1.128 ( -1.186 -0.344 -0.294) 1.270 1.218 ( -2.684 -3.857 -4.257) 6.341 1.256 ( 0.457 1.164 0.339) 1.296 1.303 ( -2.444 -0.322 -2.900) 3.806 1.326 ( -0.031 -0.535 -0.868) 1.020 1.442 ( 1.446 -4.717 0.298) 4.943 1.534 ( -0.697 -2.594 1.552) 3.102 1.584 ( 1.926 -0.801 0.919) 2.279 1.688 ( -1.910 -1.145 2.745) 3.535 1.804 ( -2.866 -0.629 -1.087) 3.129 1.815 ( 2.277 1.196 0.969) 2.748 1.838 ( -1.900 1.302 -1.933) 3.007 2.000 ( -0.405 1.459 -1.812) 2.362 2.094 ( -4.232 4.797 -4.608) 7.884 2.119 ( -1.542 0.159 1.079) 1.889 2.181 ( 0.324 0.209 -1.723) 1.765 2.375 ( 2.799 -3.041 -0.032) 4.133 2.393 ( 1.233 -1.475 -0.990) 2.163 2.503 ( 0.668 0.455 -0.518) 0.960 2.589 ( 1.492 1.467 2.176) 3.019 2.642 ( 7.708 2.404 -1.963) 8.309 2.756 ( -0.070 -3.773 6.411) 7.439 8.579 ( 0.841 0.052 -0.277) 0.887 8.660 ( -2.085 -0.422 0.771) 2.263 9.382 ( 0.050 0.088 0.299) 0.316 9.465 ( 0.753 1.390 -1.163) 1.962 9.699 ( -0.696 -0.409 1.661) 1.847 9.728 ( -0.437 -0.096 0.058) 0.451 29.257 ( 3.081 0.928 -1.899) 3.736 29.815 ( -5.663 -5.986 -1.801) 8.435 ======================= Grid point 106 (51/72) ======================= q-point: (-0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -3.608 0.148 9.290) 9.968 0.532 ( -6.037 5.137 9.192) 12.138 0.719 ( 4.451 -0.195 -4.199) 6.122 0.863 ( 2.131 6.355 13.733) 15.281 0.942 ( -2.282 0.701 -7.075) 7.467 1.061 ( 4.093 0.194 3.317) 5.271 1.138 ( -1.920 -2.865 -1.090) 3.616 1.201 ( -2.399 -1.889 -2.559) 3.984 1.231 ( -3.197 0.991 -1.804) 3.802 1.249 ( 0.389 1.409 0.368) 1.507 1.306 ( -2.753 -0.157 -1.704) 3.242 1.492 ( -0.284 -2.524 -3.309) 4.171 1.563 ( -0.817 0.639 -2.617) 2.815 1.609 ( 0.268 0.422 -1.432) 1.517 1.655 ( -3.458 0.974 1.924) 4.075 1.748 ( -2.261 -0.307 3.027) 3.791 1.807 ( -1.402 -1.200 -2.792) 3.347 1.859 ( 3.445 0.938 1.594) 3.910 1.889 ( -2.801 1.826 -6.437) 7.254 1.992 ( -1.565 1.735 -1.110) 2.587 2.108 ( 0.995 0.697 0.691) 1.398 2.182 ( -1.754 -0.628 0.509) 1.931 2.446 ( 0.635 -2.562 -0.544) 2.695 2.500 ( 0.706 -1.136 -1.511) 2.018 2.510 ( 4.427 -3.130 2.109) 5.818 2.584 ( -0.152 0.802 1.686) 1.874 2.729 ( 13.323 3.854 -3.691) 14.352 2.801 ( -4.589 -1.485 7.468) 8.891 8.591 ( 1.176 0.072 -0.245) 1.203 8.635 ( -2.522 -0.296 0.433) 2.576 9.386 ( 0.446 0.215 0.584) 0.765 9.437 ( -0.345 1.579 -1.098) 1.954 9.705 ( -0.886 -0.410 2.501) 2.685 9.735 ( 1.233 -0.369 -0.420) 1.354 29.308 ( 6.919 0.560 -0.275) 6.947 29.747 ( -13.078 -4.641 -6.129) 15.170 ======================= Grid point 108 (52/72) ======================= q-point: ( 0.14 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 4.669 0.000 1.805) 5.005 0.713 ( 11.041 0.000 -2.596) 11.342 0.731 ( 3.461 0.000 -9.465) 10.078 0.859 ( -2.134 -0.000 -0.015) 2.134 0.965 ( 2.225 0.000 -2.149) 3.093 1.110 ( -4.660 -0.000 -6.285) 7.824 1.181 ( -0.921 -0.000 -4.367) 4.463 1.202 ( 3.811 0.000 2.155) 4.379 1.226 ( -1.271 -0.000 1.561) 2.013 1.264 ( 2.920 0.000 -2.738) 4.003 1.332 ( 2.847 0.000 1.947) 3.449 1.401 ( 4.353 0.000 12.017) 12.781 1.520 ( 1.589 0.000 1.729) 2.349 1.596 ( 1.403 0.000 1.411) 1.989 1.711 ( -1.895 -0.000 3.036) 3.579 1.747 ( 2.074 0.000 -2.023) 2.898 1.841 ( 1.884 0.000 0.798) 2.046 1.856 ( -0.869 -0.000 -0.783) 1.170 1.883 ( 1.998 0.000 -5.342) 5.704 1.994 ( 2.048 0.000 0.285) 2.068 2.087 ( -0.094 -0.000 1.557) 1.560 2.176 ( -2.379 -0.000 3.138) 3.937 2.383 ( -5.408 -0.000 2.329) 5.889 2.449 ( -3.280 -0.000 3.290) 4.646 2.476 ( -4.949 -0.000 -1.528) 5.180 2.554 ( -0.427 -0.000 -0.830) 0.934 2.623 ( -0.840 -0.000 -2.184) 2.339 2.973 ( -0.339 -0.000 -6.374) 6.383 8.576 ( -0.647 -0.000 -0.088) 0.653 8.666 ( 1.460 0.000 0.847) 1.688 9.386 ( -0.375 -0.000 -0.376) 0.532 9.431 ( 1.212 0.000 0.348) 1.261 9.723 ( 0.427 0.000 0.859) 0.960 9.762 ( -0.568 -0.000 -2.979) 3.033 29.218 ( -2.071 -0.000 -0.039) 2.071 29.769 ( 4.600 0.000 8.492) 9.658 ======================= Grid point 110 (53/72) ======================= q-point: ( 0.29 0.14 -0.60) 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 3.501 0.424 -2.567) 4.361 0.741 ( 8.268 3.772 -6.103) 10.947 0.777 ( 0.543 -1.787 -8.249) 8.458 0.904 ( 1.567 1.451 -1.969) 2.905 0.962 ( 3.240 -1.558 4.145) 5.487 1.059 ( 0.052 -2.087 -3.747) 4.289 1.167 ( 0.047 -0.118 -1.450) 1.455 1.212 ( -2.649 -1.033 1.021) 3.021 1.256 ( 2.361 1.075 2.426) 3.552 1.292 ( 4.871 2.623 1.325) 5.689 1.364 ( 2.372 1.539 -0.617) 2.894 1.477 ( -0.108 0.704 1.215) 1.408 1.563 ( 0.206 0.002 2.149) 2.158 1.609 ( 1.658 1.783 0.551) 2.496 1.694 ( -3.958 -2.909 0.954) 5.004 1.759 ( -0.012 0.686 -0.124) 0.697 1.819 ( -1.170 1.441 0.850) 2.042 1.877 ( 4.416 0.131 -0.982) 4.525 1.945 ( 3.377 -3.907 1.281) 5.321 2.036 ( 1.087 -2.073 0.785) 2.469 2.114 ( -1.594 0.281 2.363) 2.864 2.135 ( -1.016 -0.518 3.154) 3.354 2.325 ( -4.308 2.069 1.883) 5.137 2.379 ( -0.639 0.575 -0.047) 0.861 2.467 ( -0.753 -1.986 0.805) 2.271 2.545 ( -0.666 -0.098 -1.457) 1.605 2.609 ( -0.708 -1.375 -2.778) 3.179 2.890 ( -4.194 2.398 -5.716) 7.484 8.569 ( -0.249 -0.054 -0.104) 0.275 8.682 ( 0.333 0.255 1.017) 1.101 9.384 ( 0.009 -0.063 0.014) 0.065 9.453 ( 1.343 -0.230 -0.078) 1.365 9.729 ( -1.055 0.312 -1.350) 1.742 9.733 ( 0.001 0.009 -0.034) 0.035 29.221 ( 1.702 -0.383 -1.024) 2.023 29.821 ( -1.086 1.692 6.682) 6.978 ======================= Grid point 111 (54/72) ======================= q-point: ( 0.43 0.14 -0.60) 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 2.264 3.418 -3.184) 5.191 0.772 ( 2.672 0.634 -3.326) 4.313 0.786 ( 6.167 1.587 -3.110) 7.087 0.867 ( -0.158 -0.677 -4.206) 4.263 1.090 ( 5.319 0.115 2.796) 6.010 1.102 ( 1.216 -3.623 1.539) 4.120 1.136 ( -1.455 2.722 1.251) 3.330 1.200 ( -0.879 -0.879 -0.130) 1.250 1.263 ( -0.456 1.693 0.532) 1.833 1.311 ( 1.577 1.163 1.882) 2.717 1.396 ( 2.125 -0.552 -1.000) 2.413 1.420 ( -0.495 2.847 -3.823) 4.793 1.518 ( -1.107 4.777 0.948) 4.994 1.603 ( 1.402 0.990 -1.457) 2.251 1.677 ( -1.298 4.516 1.376) 4.896 1.735 ( -0.876 -3.456 1.192) 3.760 1.816 ( -2.880 -2.378 1.351) 3.972 1.937 ( 3.097 -0.772 -2.586) 4.108 2.006 ( -2.615 -0.513 -0.540) 2.719 2.072 ( -1.288 -0.229 3.506) 3.742 2.117 ( 1.691 -3.053 2.583) 4.342 2.200 ( 1.909 0.458 0.911) 2.165 2.246 ( -1.398 -0.055 5.126) 5.314 2.440 ( 3.017 -4.504 1.001) 5.513 2.507 ( -0.078 -0.541 0.132) 0.562 2.521 ( 1.530 -0.098 -1.414) 2.085 2.605 ( -1.251 -2.141 -3.617) 4.385 2.732 ( -5.976 4.268 -4.817) 8.782 8.571 ( 0.382 -0.066 -0.141) 0.412 8.679 ( -0.791 0.370 0.922) 1.270 9.386 ( 0.247 0.206 0.435) 0.541 9.474 ( 1.521 -0.086 -0.711) 1.681 9.700 ( -1.452 0.026 -0.445) 1.519 9.734 ( -0.325 -0.047 0.008) 0.328 29.251 ( 2.737 0.036 -1.225) 2.999 29.779 ( -4.770 1.230 3.825) 6.237 ======================= Grid point 112 (55/72) ======================= q-point: (-0.43 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 1.264 5.563 1.337) 5.860 0.737 ( 2.174 5.223 -0.704) 5.701 0.857 ( 3.748 1.531 0.982) 4.166 0.886 ( 3.422 -1.703 -4.093) 5.601 1.044 ( -2.259 3.472 0.073) 4.142 1.118 ( -1.000 1.536 -4.197) 4.579 1.153 ( -1.626 -0.307 -1.467) 2.212 1.206 ( -1.642 -1.057 -1.191) 2.287 1.251 ( 0.940 -1.214 0.084) 1.537 1.323 ( 1.083 1.054 0.898) 1.758 1.360 ( 1.768 1.763 2.099) 3.262 1.422 ( 1.390 5.481 4.924) 7.498 1.462 ( 0.024 -0.647 -0.324) 0.724 1.600 ( -0.098 1.730 1.036) 2.019 1.635 ( 2.054 -0.554 -0.602) 2.211 1.787 ( -0.846 -1.329 1.244) 2.007 1.797 ( -4.613 -1.899 0.576) 5.022 1.907 ( -1.132 2.490 -0.354) 2.758 1.996 ( -1.067 -1.653 0.219) 1.980 2.073 ( -0.822 -0.872 2.768) 3.016 2.189 ( -0.517 0.801 -0.367) 1.022 2.200 ( 1.952 -1.140 -2.259) 3.196 2.282 ( 1.291 -1.442 -0.991) 2.175 2.426 ( -5.219 2.165 -2.326) 6.110 2.532 ( -0.737 1.146 -2.625) 2.958 2.586 ( 1.575 -4.155 8.040) 9.187 2.621 ( -2.188 -1.603 -1.082) 2.920 2.648 ( 7.337 -2.235 -4.053) 8.675 8.580 ( 0.962 0.005 -0.170) 0.977 8.660 ( -1.642 0.383 0.809) 1.871 9.390 ( 0.510 0.414 0.858) 1.081 9.489 ( 1.500 0.255 -1.678) 2.266 9.685 ( -1.185 -0.460 0.806) 1.505 9.725 ( -0.852 -0.095 -0.251) 0.893 29.285 ( 3.801 0.775 -1.115) 4.037 29.705 ( -7.313 -1.135 1.750) 7.605 ======================= Grid point 113 (56/72) ======================= q-point: (-0.29 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 1.533 7.320 6.188) 9.706 0.723 ( 3.706 3.502 0.774) 5.157 0.770 ( -2.957 7.329 0.356) 7.911 0.966 ( 4.956 -0.303 -1.650) 5.232 0.993 ( -1.745 3.128 -5.052) 6.193 1.045 ( -1.680 -2.280 -1.715) 3.311 1.102 ( -1.259 -0.251 -3.044) 3.304 1.168 ( -3.386 0.131 -1.290) 3.626 1.263 ( 0.390 2.035 1.895) 2.807 1.322 ( -1.235 0.742 0.639) 1.576 1.348 ( 2.433 6.326 6.218) 9.198 1.444 ( 2.997 -0.340 1.413) 3.331 1.506 ( 2.053 -2.735 1.111) 3.596 1.617 ( 1.742 -0.349 1.409) 2.268 1.667 ( -0.706 -0.540 1.528) 1.768 1.744 ( -4.274 -0.413 0.591) 4.334 1.753 ( -3.202 -1.281 -2.482) 4.249 1.906 ( 2.584 1.699 1.258) 3.339 1.967 ( -4.137 1.491 -4.637) 6.391 2.067 ( -4.707 3.509 -1.571) 6.077 2.109 ( 0.435 -1.785 0.791) 2.000 2.178 ( -0.704 1.967 -3.411) 4.000 2.359 ( 2.169 -3.249 -0.543) 3.944 2.391 ( 1.612 -2.924 2.046) 3.916 2.510 ( 0.205 0.309 -1.175) 1.232 2.588 ( -2.397 -0.837 -0.468) 2.582 2.712 ( -2.285 -4.243 8.700) 9.946 2.779 ( 10.011 -1.245 -6.013) 11.744 8.595 ( 1.291 0.134 -0.182) 1.310 8.633 ( -1.902 0.279 0.610) 2.016 9.398 ( 0.782 0.539 1.236) 1.559 9.484 ( 0.415 1.048 -2.609) 2.842 9.686 ( -0.880 -0.761 1.765) 2.114 9.719 ( 0.032 -0.558 -0.489) 0.743 29.336 ( 6.168 1.096 -0.400) 6.277 29.614 ( -10.652 -2.805 0.221) 11.017 ======================= Grid point 114 (57/72) ======================= q-point: (-0.14 0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 1.451 5.301 7.214) 9.069 0.604 ( -1.819 7.386 5.458) 9.362 0.777 ( 6.217 0.485 -3.442) 7.123 0.861 ( -2.865 2.478 -7.801) 8.672 1.022 ( 0.684 0.272 3.110) 3.196 1.065 ( -0.581 -1.058 -1.163) 1.676 1.099 ( -0.791 -0.967 -0.114) 1.255 1.124 ( -0.525 -3.176 -2.292) 3.951 1.255 ( 2.238 3.223 4.392) 5.889 1.283 ( -1.449 1.578 -0.306) 2.165 1.329 ( 1.652 4.997 6.159) 8.101 1.495 ( 3.131 0.527 -0.993) 3.327 1.545 ( -0.734 1.044 -2.333) 2.659 1.591 ( -3.791 2.663 -4.142) 6.214 1.654 ( 0.860 0.158 2.294) 2.455 1.729 ( -0.046 -0.768 -3.678) 3.758 1.749 ( -0.931 -2.399 3.876) 4.653 1.837 ( -1.283 -0.630 -4.968) 5.169 1.933 ( 1.814 1.691 2.452) 3.487 1.989 ( -1.434 2.165 -1.895) 3.214 2.134 ( -0.228 0.299 0.148) 0.404 2.142 ( -0.741 -1.014 0.109) 1.261 2.413 ( -0.804 -2.864 2.635) 3.974 2.472 ( -0.846 -1.532 -2.530) 3.076 2.539 ( 3.894 -2.556 1.688) 4.954 2.562 ( -2.407 -0.883 -0.487) 2.610 2.731 ( -6.941 -1.285 7.521) 10.315 2.895 ( 8.959 -0.602 -7.425) 11.652 8.607 ( -1.322 0.168 0.342) 1.376 8.612 ( 1.395 0.142 -0.181) 1.414 9.408 ( 0.804 0.677 1.323) 1.690 9.445 ( -0.841 1.579 -2.250) 2.875 9.698 ( -0.519 -0.683 2.059) 2.231 9.740 ( 1.614 -1.231 -1.681) 2.635 29.440 ( 8.961 0.039 2.113) 9.207 29.471 ( -13.162 -1.538 -0.332) 13.255 ======================= Grid point 118 (58/72) ======================= q-point: ( 0.29 0.29 -0.60) 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 3.377 0.000 -10.820) 11.335 0.734 ( 5.548 0.000 -3.956) 6.814 0.839 ( -4.359 -0.000 0.271) 4.368 0.862 ( 7.802 0.000 -4.641) 9.078 1.063 ( 1.756 0.000 -1.231) 2.145 1.106 ( 8.754 0.000 5.365) 10.267 1.149 ( -3.880 -0.000 1.152) 4.047 1.172 ( 0.967 0.000 0.246) 0.998 1.307 ( 1.847 0.000 2.904) 3.442 1.387 ( 4.877 0.000 -4.333) 6.523 1.411 ( -0.203 -0.000 1.188) 1.206 1.452 ( -2.368 -0.000 -1.110) 2.615 1.584 ( -3.363 -0.000 0.043) 3.363 1.627 ( 2.103 0.000 4.322) 4.806 1.653 ( 1.219 0.000 1.058) 1.614 1.752 ( -2.436 -0.000 1.757) 3.004 1.821 ( -2.773 -0.000 -0.443) 2.808 1.910 ( 2.451 0.000 -4.462) 5.090 1.943 ( 0.956 0.000 0.591) 1.124 2.063 ( 3.518 0.000 4.491) 5.705 2.096 ( -2.239 -0.000 4.403) 4.940 2.157 ( 1.515 0.000 3.811) 4.101 2.310 ( -0.349 -0.000 -0.471) 0.586 2.391 ( -0.671 -0.000 -0.227) 0.708 2.430 ( -0.096 -0.000 1.614) 1.617 2.528 ( -0.704 -0.000 -2.756) 2.844 2.571 ( -0.611 -0.000 -3.146) 3.205 2.800 ( -6.584 -0.000 -5.260) 8.427 8.569 ( 0.394 0.000 -0.069) 0.400 8.687 ( -0.778 -0.000 1.048) 1.305 9.390 ( 0.534 0.000 0.717) 0.894 9.471 ( 1.642 0.000 -0.894) 1.870 9.700 ( -1.810 -0.000 -0.832) 1.992 9.733 ( -0.325 -0.000 -0.027) 0.326 29.252 ( 3.297 0.000 -1.002) 3.446 29.809 ( -6.187 -0.000 4.833) 7.851 ======================= Grid point 119 (59/72) ======================= q-point: ( 0.43 0.29 -0.60) 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 1.915 2.252 -0.872) 3.082 0.780 ( 6.463 -1.129 -5.699) 8.690 0.843 ( 4.532 -1.550 -1.139) 4.923 0.913 ( 2.158 2.879 -1.802) 4.024 1.067 ( 0.301 -1.743 0.068) 1.771 1.134 ( -1.381 -1.888 0.121) 2.342 1.181 ( 1.176 2.089 1.106) 2.640 1.227 ( 5.747 1.847 2.035) 6.371 1.310 ( -2.830 4.670 0.518) 5.485 1.349 ( -0.640 1.471 0.356) 1.643 1.403 ( 0.408 -0.382 -0.768) 0.950 1.419 ( 0.240 0.961 -1.354) 1.677 1.600 ( 1.758 -0.143 0.320) 1.793 1.640 ( 0.862 2.253 -0.574) 2.479 1.685 ( 0.393 -2.080 2.544) 3.309 1.725 ( -2.122 1.109 2.356) 3.359 1.748 ( -2.987 2.018 1.753) 4.008 1.926 ( 0.281 -2.321 -2.246) 3.242 1.951 ( -2.248 -0.846 -0.458) 2.446 2.097 ( 1.577 1.306 3.251) 3.842 2.129 ( 2.332 -0.278 0.166) 2.354 2.244 ( 2.823 -1.887 3.686) 5.012 2.265 ( -1.475 3.659 2.815) 4.846 2.407 ( 0.915 -3.925 0.463) 4.057 2.472 ( -3.491 -0.144 -1.038) 3.645 2.511 ( 0.906 -4.731 -2.482) 5.419 2.552 ( 0.565 -0.214 -2.679) 2.746 2.664 ( -5.276 1.433 -4.620) 7.158 8.580 ( 1.099 -0.004 -0.038) 1.099 8.673 ( -1.466 0.300 0.790) 1.692 9.403 ( 0.702 0.327 1.236) 1.458 9.488 ( 1.477 -0.145 -1.584) 2.171 9.675 ( -1.454 -0.171 0.159) 1.472 9.723 ( -0.960 -0.050 -0.422) 1.050 29.299 ( 4.052 0.223 -0.453) 4.084 29.713 ( -8.397 0.723 2.461) 8.780 ======================= Grid point 120 (60/72) ======================= q-point: (-0.43 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 2.222 3.556 1.890) 4.600 0.842 ( -0.406 4.751 -0.096) 4.769 0.878 ( 5.036 -1.094 -0.611) 5.190 0.941 ( 6.096 -1.031 -2.784) 6.781 1.084 ( -3.080 -2.190 -1.481) 4.059 1.111 ( 0.137 6.342 0.825) 6.397 1.138 ( -3.563 5.006 -2.301) 6.561 1.180 ( 0.189 2.018 -2.273) 3.045 1.264 ( 2.212 -0.053 -0.521) 2.273 1.333 ( -1.256 -0.117 0.024) 1.262 1.436 ( 3.393 0.383 0.892) 3.529 1.444 ( 2.563 -1.101 3.707) 4.639 1.552 ( -3.283 2.667 2.388) 4.857 1.649 ( -1.559 2.565 2.079) 3.652 1.667 ( 3.197 1.140 0.321) 3.409 1.713 ( -1.018 0.566 1.800) 2.144 1.747 ( -1.103 -0.876 -1.064) 1.765 1.933 ( -0.101 -1.001 2.231) 2.447 1.940 ( -1.266 -0.833 -0.745) 1.689 2.086 ( -0.255 1.576 1.723) 2.349 2.193 ( -2.110 3.103 -0.989) 3.880 2.209 ( 3.485 -0.959 -1.189) 3.805 2.284 ( 1.252 0.157 -1.835) 2.227 2.352 ( -6.744 -0.001 -0.012) 6.744 2.501 ( -1.358 -2.175 0.418) 2.598 2.530 ( -1.763 -3.730 -1.909) 4.547 2.585 ( 0.153 -2.148 2.623) 3.394 2.676 ( 5.614 -5.090 -3.867) 8.508 8.599 ( 1.531 0.124 0.002) 1.536 8.646 ( -1.754 0.492 0.488) 1.886 9.414 ( 0.748 0.511 1.658) 1.890 9.496 ( 0.714 -0.009 -2.359) 2.465 9.667 ( -0.747 -0.475 1.025) 1.354 9.707 ( -0.818 -0.254 -0.717) 1.117 29.361 ( 5.521 0.535 0.166) 5.550 29.588 ( -8.751 0.396 0.930) 8.809 ======================= Grid point 121 (61/72) ======================= q-point: (-0.29 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -1.002 4.786 4.563) 6.688 0.805 ( 3.172 2.268 -4.320) 5.819 0.874 ( -0.954 7.133 4.464) 8.469 0.976 ( -0.477 1.914 -3.879) 4.352 1.034 ( -0.218 4.095 -1.113) 4.249 1.048 ( 0.790 0.735 -1.500) 1.848 1.072 ( 2.247 -0.619 -1.283) 2.661 1.094 ( -3.900 1.682 -3.061) 5.235 1.308 ( 2.262 0.253 0.602) 2.354 1.316 ( -0.936 0.273 -0.303) 1.021 1.466 ( -5.142 1.962 3.724) 6.645 1.505 ( 4.316 0.472 2.681) 5.102 1.530 ( 4.074 -1.525 2.819) 5.183 1.628 ( -0.739 0.216 -2.060) 2.199 1.678 ( -1.663 -0.614 0.736) 1.920 1.704 ( 2.979 2.002 -0.576) 3.635 1.741 ( 3.414 1.839 3.320) 5.105 1.869 ( -5.950 1.722 -5.652) 8.385 1.989 ( 2.165 0.196 3.906) 4.471 2.045 ( -4.749 3.563 -1.219) 6.061 2.097 ( 0.462 -0.823 2.315) 2.499 2.187 ( -0.028 3.207 -4.562) 5.577 2.320 ( -3.323 -3.269 2.924) 5.502 2.372 ( 3.754 -4.160 -1.315) 5.756 2.497 ( -0.816 -1.291 -0.134) 1.533 2.528 ( -0.825 -1.364 -2.267) 2.771 2.656 ( -3.228 -3.698 7.253) 8.757 2.809 ( 5.243 -5.177 -6.379) 9.746 8.616 ( -1.303 0.438 0.213) 1.391 8.619 ( 1.384 0.289 0.003) 1.414 9.427 ( 0.637 0.532 1.961) 2.130 9.478 ( -0.656 0.631 -2.809) 2.953 9.677 ( 0.011 -0.617 1.477) 1.601 9.706 ( 0.292 -0.925 -1.096) 1.464 29.446 ( 3.337 0.421 1.507) 3.686 29.464 ( -4.466 0.617 -0.068) 4.509 ======================= Grid point 122 (62/72) ======================= q-point: (-0.14 0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -1.446 4.568 3.921) 6.191 0.701 ( -1.441 5.587 -2.390) 6.245 0.857 ( 2.402 4.260 -0.632) 4.931 0.892 ( 3.518 2.765 -2.877) 5.320 0.965 ( -4.848 0.736 -0.337) 4.915 1.028 ( -2.107 -2.212 -0.420) 3.084 1.075 ( 1.724 -1.012 -0.983) 2.228 1.133 ( 3.752 -0.895 0.943) 3.971 1.294 ( 0.017 1.257 -1.120) 1.684 1.328 ( 1.036 1.220 0.388) 1.647 1.414 ( -1.502 0.943 3.029) 3.510 1.538 ( -0.553 -0.183 0.241) 0.631 1.550 ( -2.165 4.899 -8.523) 10.066 1.599 ( 0.835 1.914 3.062) 3.707 1.678 ( -0.133 -0.800 -1.591) 1.786 1.712 ( 3.798 1.058 1.409) 4.187 1.780 ( 1.657 0.170 0.389) 1.711 1.810 ( 4.645 -0.285 2.270) 5.178 1.951 ( -3.498 2.186 -0.021) 4.125 2.026 ( 1.790 1.049 3.343) 3.934 2.119 ( -0.160 0.559 0.731) 0.934 2.139 ( 0.317 -0.087 -1.593) 1.626 2.332 ( -5.119 -4.568 2.383) 7.263 2.425 ( -0.285 -0.666 -1.698) 1.846 2.516 ( -1.008 -1.121 -1.523) 2.143 2.563 ( 3.374 -2.479 1.537) 4.460 2.654 ( -6.219 -0.846 5.445) 8.309 2.895 ( 2.093 -4.184 -7.480) 8.823 8.593 ( -1.065 0.226 -0.037) 1.090 8.639 ( 1.643 0.222 0.114) 1.662 9.435 ( -0.995 0.883 -1.474) 1.985 9.437 ( 0.056 0.768 1.061) 1.311 9.698 ( 0.590 -0.491 1.338) 1.543 9.727 ( 0.819 -1.501 -1.820) 2.497 29.330 ( -6.824 1.468 0.195) 6.983 29.578 ( 8.133 -0.742 3.161) 8.757 ======================= Grid point 126 (63/72) ======================= q-point: ( 0.43 0.43 -0.60) 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 1.993 0.000 2.283) 3.031 0.890 ( 6.603 0.000 -2.035) 6.910 0.892 ( 9.024 0.000 -0.610) 9.044 0.931 ( -1.589 -0.000 -1.756) 2.368 1.028 ( -3.151 -0.000 -0.362) 3.172 1.132 ( 3.099 0.000 -0.039) 3.100 1.229 ( -0.386 -0.000 0.716) 0.813 1.284 ( -3.274 -0.000 -4.841) 5.844 1.303 ( 2.226 0.000 -0.845) 2.381 1.322 ( -5.885 -0.000 0.550) 5.911 1.407 ( 2.195 0.000 3.182) 3.865 1.453 ( 2.214 0.000 1.175) 2.507 1.597 ( -0.141 -0.000 0.780) 0.793 1.652 ( -2.507 -0.000 3.271) 4.121 1.684 ( -1.760 -0.000 0.576) 1.852 1.689 ( 1.828 0.000 -1.883) 2.625 1.815 ( 1.046 0.000 4.721) 4.836 1.908 ( -1.678 -0.000 -0.483) 1.746 1.914 ( 2.268 0.000 -0.169) 2.274 2.132 ( -1.074 -0.000 -1.899) 2.181 2.172 ( 3.705 0.000 1.812) 4.124 2.293 ( 2.564 0.000 5.762) 6.307 2.309 ( 0.248 0.000 -0.677) 0.721 2.332 ( -6.730 -0.000 -1.552) 6.906 2.440 ( -1.366 -0.000 2.755) 3.075 2.446 ( 0.001 0.000 -3.215) 3.215 2.542 ( 0.893 0.000 -2.755) 2.896 2.593 ( -1.614 -0.000 -4.834) 5.096 8.601 ( 1.668 0.000 0.105) 1.672 8.655 ( -1.790 -0.000 0.453) 1.846 9.423 ( 0.568 0.000 1.774) 1.863 9.494 ( 0.829 0.000 -2.097) 2.255 9.660 ( -0.653 -0.000 0.716) 0.969 9.704 ( -1.040 -0.000 -0.829) 1.330 29.368 ( 5.329 0.000 0.511) 5.353 29.600 ( -8.735 -0.000 0.763) 8.768 ======================= Grid point 127 (64/72) ======================= q-point: (-0.43 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.732 2.749 2.317) 3.669 0.870 ( -0.267 1.826 -1.406) 2.320 0.962 ( 1.189 0.981 0.022) 1.542 0.987 ( 0.718 -1.168 -2.262) 2.646 1.028 ( 5.669 0.048 1.854) 5.965 1.094 ( -7.859 2.605 -3.525) 8.999 1.194 ( 2.117 1.363 0.685) 2.609 1.227 ( -1.898 2.480 -2.407) 3.943 1.267 ( -0.775 -1.312 1.245) 1.968 1.303 ( 0.623 0.434 -2.118) 2.250 1.472 ( 1.868 -0.549 1.786) 2.642 1.486 ( 0.069 -0.552 0.381) 0.674 1.560 ( -0.156 3.251 5.088) 6.040 1.650 ( -0.116 -0.031 0.303) 0.326 1.667 ( -0.218 -0.088 0.278) 0.364 1.710 ( 0.393 0.250 -3.065) 3.101 1.839 ( 2.411 0.904 3.742) 4.542 1.881 ( -2.215 -0.105 -0.538) 2.282 1.975 ( 3.543 0.070 3.965) 5.318 2.064 ( -5.257 0.206 -3.662) 6.410 2.238 ( -3.241 0.206 1.455) 3.559 2.243 ( 0.892 0.212 1.874) 2.086 2.262 ( 0.055 3.552 -0.237) 3.560 2.310 ( 1.558 2.398 -1.798) 3.378 2.453 ( -1.282 -1.773 1.246) 2.518 2.465 ( 0.372 -2.521 0.179) 2.555 2.559 ( 0.045 -1.917 -1.361) 2.351 2.618 ( 1.941 -6.628 -4.180) 8.073 8.626 ( 1.704 0.172 0.251) 1.731 8.628 ( -1.716 0.231 0.104) 1.734 9.437 ( 0.209 0.182 2.069) 2.087 9.487 ( -0.177 0.077 -2.433) 2.440 9.665 ( 0.405 -0.200 1.103) 1.192 9.689 ( -0.421 -0.283 -1.045) 1.162 29.460 ( 6.350 0.349 1.408) 6.513 29.482 ( -6.426 0.397 -0.538) 6.461 ======================= Grid point 128 (65/72) ======================= q-point: (-0.29 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -3.156 3.724 0.947) 4.973 0.863 ( 1.219 2.908 -1.780) 3.621 0.905 ( -4.069 -1.016 -0.769) 4.264 0.910 ( -7.778 0.608 -2.111) 8.082 1.069 ( 3.673 -0.408 0.475) 3.726 1.078 ( 1.491 3.852 1.227) 4.309 1.136 ( 0.472 3.779 0.956) 3.927 1.154 ( 1.722 6.885 -1.848) 7.333 1.267 ( -2.376 -2.175 -0.375) 3.242 1.345 ( 3.110 -0.547 -0.711) 3.236 1.440 ( -2.282 1.581 -0.017) 2.776 1.508 ( -1.693 -3.128 -0.477) 3.589 1.562 ( -1.113 1.959 2.347) 3.253 1.643 ( 2.783 0.553 -1.943) 3.439 1.693 ( 2.408 -0.186 0.013) 2.415 1.727 ( 2.389 -2.059 -0.427) 3.182 1.797 ( -3.958 3.347 -3.107) 6.044 1.892 ( 3.531 1.963 4.309) 5.907 1.981 ( -3.321 -0.630 -1.847) 3.852 2.042 ( 1.569 -0.325 3.245) 3.619 2.145 ( -2.259 4.462 4.026) 6.420 2.221 ( -2.485 -1.025 0.908) 2.838 2.235 ( 0.746 3.459 -1.343) 3.785 2.377 ( 4.579 -2.379 -1.160) 5.289 2.466 ( -0.278 -1.561 1.534) 2.206 2.505 ( 1.250 -1.720 -0.560) 2.198 2.591 ( -2.650 -3.049 3.015) 5.041 2.721 ( 0.663 -7.427 -6.356) 9.798 8.600 ( -1.396 0.224 -0.140) 1.421 8.648 ( 1.555 0.364 0.345) 1.634 9.446 ( -0.225 0.144 1.919) 1.937 9.459 ( -1.091 0.549 -2.199) 2.516 9.686 ( 1.131 -0.271 1.098) 1.599 9.692 ( 0.410 -0.837 -1.116) 1.453 29.374 ( -5.249 1.221 -0.964) 5.475 29.576 ( 8.017 0.449 1.984) 8.271 ======================= Grid point 129 (66/72) ======================= q-point: (-0.14 0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -1.360 1.418 -0.021) 1.965 0.744 ( -3.714 5.963 -3.631) 7.907 0.826 ( -5.628 -2.252 1.070) 6.155 0.884 ( -2.453 -2.234 -0.491) 3.354 1.020 ( 1.769 4.935 2.581) 5.843 1.074 ( 3.605 6.119 -1.761) 7.317 1.113 ( 2.693 1.581 1.617) 3.517 1.172 ( 3.021 -1.106 1.371) 3.497 1.271 ( -0.854 -2.072 -1.456) 2.673 1.353 ( 0.180 2.060 -1.141) 2.361 1.412 ( -0.239 0.107 -2.027) 2.044 1.480 ( -2.904 -2.196 -2.456) 4.392 1.553 ( -1.551 1.809 -1.840) 3.011 1.590 ( -5.227 1.866 -2.617) 6.136 1.646 ( 0.093 1.738 -1.277) 2.159 1.790 ( 3.597 -1.504 1.304) 4.111 1.821 ( 4.492 -1.572 -1.631) 5.031 1.905 ( -0.843 2.271 0.790) 2.548 1.976 ( 3.251 0.983 2.747) 4.368 2.062 ( -0.248 0.171 3.515) 3.528 2.112 ( -2.151 -0.228 4.704) 5.178 2.191 ( 2.005 2.783 -1.861) 3.903 2.227 ( -1.413 -0.667 3.593) 3.918 2.428 ( 2.200 0.368 -1.534) 2.707 2.489 ( -0.126 -0.598 0.463) 0.767 2.575 ( -0.046 -2.522 1.752) 3.071 2.590 ( -1.178 -1.352 2.163) 2.810 2.772 ( -2.361 -6.210 -7.474) 10.000 8.581 ( -0.780 0.101 -0.244) 0.823 8.664 ( 1.081 0.312 0.476) 1.222 9.418 ( -1.254 0.746 -1.733) 2.265 9.453 ( -0.219 0.118 1.660) 1.678 9.707 ( 0.368 -1.105 -1.170) 1.651 9.713 ( 1.212 -0.184 0.811) 1.470 29.287 ( -2.835 1.588 -1.261) 3.485 29.690 ( 6.214 0.189 2.981) 6.895 ======================= Grid point 135 (67/72) ======================= q-point: (-0.43 -0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -5.250 -0.000 1.282) 5.404 0.855 ( -0.658 -0.000 -2.192) 2.289 0.919 ( -13.123 -0.000 -3.427) 13.563 0.924 ( 0.184 0.000 -0.655) 0.680 1.044 ( 3.911 0.000 -2.130) 4.454 1.127 ( -0.348 -0.000 1.900) 1.932 1.188 ( 2.452 0.000 2.272) 3.343 1.230 ( 1.289 0.000 -0.128) 1.295 1.290 ( 1.519 0.000 0.792) 1.713 1.338 ( 4.162 0.000 -0.754) 4.230 1.463 ( -2.676 -0.000 -1.279) 2.966 1.474 ( -1.079 -0.000 -0.890) 1.398 1.613 ( -4.952 -0.000 1.491) 5.172 1.651 ( 3.499 0.000 3.751) 5.129 1.668 ( 1.640 0.000 -1.535) 2.246 1.716 ( 0.323 0.000 -2.201) 2.225 1.852 ( -0.938 -0.000 -0.144) 0.949 1.880 ( 1.826 0.000 2.481) 3.081 1.940 ( -6.871 -0.000 -2.191) 7.212 2.055 ( 2.361 0.000 4.803) 5.352 2.191 ( -1.528 -0.000 1.009) 1.831 2.302 ( 1.165 0.000 1.704) 2.064 2.315 ( 2.806 0.000 0.222) 2.814 2.343 ( -0.034 -0.000 -3.410) 3.411 2.442 ( 0.111 0.000 2.933) 2.935 2.465 ( 1.450 0.000 0.804) 1.658 2.533 ( 0.925 0.000 -2.622) 2.781 2.541 ( -0.270 -0.000 -3.750) 3.760 8.604 ( -1.583 -0.000 -0.186) 1.594 8.655 ( 1.586 0.000 0.489) 1.660 9.448 ( -0.416 -0.000 2.081) 2.122 9.468 ( -0.900 -0.000 -2.258) 2.431 9.679 ( 0.183 0.000 -0.994) 1.010 9.683 ( 1.326 0.000 1.043) 1.687 29.393 ( -4.844 -0.000 -1.657) 5.119 29.586 ( 8.633 0.000 2.033) 8.869 ======================= Grid point 136 (68/72) ======================= q-point: (-0.29 -0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -11.275 -0.336 0.083) 11.281 0.750 ( -6.363 0.361 -0.848) 6.429 0.855 ( -0.636 -0.022 -1.606) 1.728 0.888 ( -3.981 1.345 0.213) 4.208 1.086 ( 1.268 -1.546 -1.524) 2.514 1.139 ( 1.589 -1.586 0.003) 2.245 1.180 ( 0.579 4.783 0.920) 4.905 1.248 ( 1.079 3.104 1.064) 3.454 1.314 ( 3.048 3.286 0.640) 4.527 1.360 ( 0.438 -0.100 -1.831) 1.885 1.402 ( -3.495 -0.220 -2.200) 4.136 1.441 ( -2.125 0.046 -1.921) 2.865 1.573 ( -2.512 -0.137 2.777) 3.747 1.637 ( -0.293 1.012 -0.736) 1.286 1.710 ( -0.329 -1.675 -0.407) 1.755 1.742 ( 3.579 -1.007 0.830) 3.810 1.821 ( -0.186 4.735 -2.921) 5.566 1.888 ( -1.412 -4.217 1.287) 4.630 1.937 ( 0.838 -1.166 1.294) 1.933 2.086 ( -0.030 0.753 3.622) 3.700 2.160 ( -0.624 2.459 -2.096) 3.291 2.247 ( -0.858 3.464 1.387) 3.828 2.305 ( 1.696 2.888 0.025) 3.350 2.406 ( 1.843 -3.538 0.335) 4.004 2.471 ( 1.082 -1.145 1.640) 2.274 2.492 ( 0.786 -0.948 -0.893) 1.521 2.538 ( -0.767 -2.356 0.387) 2.508 2.594 ( 1.909 -3.817 -2.286) 4.842 8.583 ( -0.952 0.043 -0.332) 1.009 8.675 ( 1.040 0.276 0.645) 1.255 9.437 ( -1.286 0.428 -1.792) 2.246 9.451 ( -0.737 -0.146 1.737) 1.892 9.684 ( 0.578 -0.426 -0.648) 0.967 9.709 ( 1.407 -0.078 0.767) 1.604 29.321 ( -3.064 0.615 -2.295) 3.877 29.718 ( 8.540 1.012 2.112) 8.855 ======================= Grid point 137 (69/72) ======================= q-point: (-0.14 -0.43 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -7.110 -4.902 2.888) 9.106 0.659 ( -3.664 0.263 1.286) 3.892 0.766 ( -6.185 1.361 -0.355) 6.343 0.854 ( 1.332 1.410 -0.962) 2.165 1.111 ( -0.114 1.553 1.557) 2.202 1.123 ( -1.760 -1.834 -1.509) 2.956 1.178 ( 0.203 3.793 -2.042) 4.313 1.199 ( 1.827 -1.197 -0.223) 2.196 1.291 ( 2.330 4.009 -0.415) 4.655 1.350 ( -3.805 -1.942 0.541) 4.306 1.365 ( -0.329 1.439 -3.227) 3.549 1.415 ( -0.452 -0.597 -2.207) 2.331 1.549 ( -0.815 1.853 2.737) 3.405 1.573 ( -1.671 5.057 -2.250) 5.782 1.708 ( 0.318 4.536 -1.273) 4.722 1.756 ( -0.351 -4.241 -0.187) 4.260 1.842 ( 3.193 -2.023 -1.386) 4.026 1.905 ( -3.193 -1.546 0.485) 3.580 1.973 ( 0.841 -1.097 2.393) 2.763 2.083 ( -0.181 1.011 2.313) 2.531 2.144 ( 2.526 -0.098 -0.683) 2.618 2.217 ( -0.484 1.169 0.822) 1.509 2.298 ( 3.254 2.903 -0.217) 4.367 2.460 ( 0.403 -2.012 0.040) 2.052 2.497 ( -1.346 -1.347 0.214) 1.916 2.516 ( 0.378 -1.106 1.204) 1.678 2.576 ( -1.112 -4.328 -1.011) 4.581 2.648 ( 2.683 0.118 0.001) 2.686 8.573 ( -0.226 0.010 -0.347) 0.414 8.682 ( 0.091 0.436 0.760) 0.881 9.403 ( -1.056 0.518 -1.138) 1.637 9.454 ( -0.260 -0.370 1.068) 1.160 9.696 ( 0.269 -0.491 -0.150) 0.579 9.730 ( 0.699 -0.094 0.397) 0.809 29.265 ( -1.294 0.632 -2.400) 2.799 29.804 ( 4.983 2.640 1.806) 5.921 ======================= Grid point 143 (70/72) ======================= q-point: (-0.29 -0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -10.332 -0.000 4.809) 11.397 0.666 ( -6.392 -0.000 2.111) 6.732 0.800 ( -7.344 -0.000 0.752) 7.383 0.878 ( 3.039 0.000 -2.203) 3.754 1.048 ( -5.768 -0.000 -0.407) 5.783 1.169 ( 3.634 0.000 -0.521) 3.671 1.192 ( -2.796 -0.000 -1.838) 3.346 1.245 ( -6.552 -0.000 -5.346) 8.456 1.322 ( -1.100 -0.000 0.330) 1.149 1.343 ( 3.697 0.000 2.202) 4.303 1.404 ( -1.635 -0.000 0.257) 1.655 1.440 ( 1.551 0.000 -1.895) 2.449 1.592 ( 5.430 0.000 -0.137) 5.431 1.646 ( -2.097 -0.000 3.369) 3.968 1.660 ( -2.346 -0.000 0.399) 2.380 1.777 ( 1.512 0.000 -0.011) 1.512 1.835 ( -1.363 -0.000 -2.067) 2.476 1.880 ( 1.625 0.000 -0.777) 1.802 1.939 ( 0.915 0.000 1.071) 1.409 2.088 ( -1.901 -0.000 2.003) 2.762 2.171 ( 0.633 0.000 -3.085) 3.150 2.255 ( -5.079 -0.000 -3.929) 6.422 2.312 ( 0.713 0.000 -0.664) 0.974 2.373 ( 2.884 0.000 1.567) 3.282 2.484 ( -0.249 -0.000 -3.201) 3.210 2.490 ( 1.753 0.000 0.758) 1.910 2.511 ( 0.601 0.000 1.452) 1.572 2.667 ( 5.085 0.000 5.762) 7.685 8.573 ( -0.260 -0.000 -0.388) 0.467 8.691 ( 0.278 0.000 0.757) 0.807 9.412 ( -1.246 -0.000 -1.286) 1.791 9.446 ( -0.838 -0.000 1.334) 1.576 9.688 ( 0.576 0.000 0.176) 0.602 9.728 ( 0.713 0.000 0.379) 0.807 29.275 ( -1.892 -0.000 -2.915) 3.475 29.858 ( 7.796 0.000 0.796) 7.837 ======================= Grid point 144 (71/72) ======================= q-point: (-0.14 -0.29 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -4.022 -3.977 11.067) 12.429 0.594 ( -7.201 -0.491 5.708) 9.202 0.704 ( -3.045 0.880 -1.228) 3.399 0.911 ( 2.508 1.854 -1.685) 3.545 0.940 ( -10.432 -6.256 2.559) 12.430 1.119 ( -3.298 0.702 -5.597) 6.534 1.161 ( -1.222 1.134 -0.958) 1.923 1.220 ( 2.172 -0.816 -0.160) 2.326 1.307 ( -1.011 0.495 -1.649) 1.997 1.329 ( -1.844 0.504 -2.374) 3.048 1.394 ( -0.417 3.829 -2.739) 4.727 1.449 ( 3.688 0.908 3.397) 5.096 1.595 ( -1.606 3.595 1.076) 4.082 1.616 ( -1.284 2.801 -0.861) 3.199 1.714 ( 3.653 -2.851 0.671) 4.682 1.735 ( -2.468 2.035 0.556) 3.247 1.828 ( -0.189 -2.386 -1.365) 2.756 1.870 ( -0.272 1.417 -1.644) 2.187 1.976 ( 0.349 -1.870 0.631) 2.004 2.083 ( -1.592 -2.397 0.181) 2.883 2.144 ( -0.580 0.332 -2.318) 2.413 2.189 ( -2.249 -1.442 -2.912) 3.952 2.356 ( 0.686 -2.223 -0.114) 2.329 2.401 ( 4.860 3.429 -2.109) 6.311 2.482 ( 0.305 -1.019 -0.337) 1.116 2.523 ( 1.503 -0.691 0.331) 1.687 2.550 ( 1.580 -2.449 2.021) 3.546 2.746 ( 2.675 1.912 6.551) 7.330 8.572 ( 0.360 -0.023 -0.347) 0.501 8.687 ( -0.953 0.506 0.712) 1.293 9.390 ( -0.777 0.206 -0.582) 0.992 9.446 ( -0.311 -0.715 0.501) 0.927 9.698 ( 0.086 -0.026 1.057) 1.061 9.733 ( -0.196 -0.055 0.171) 0.266 29.243 ( -0.151 -0.128 -2.784) 2.791 29.918 ( 3.247 3.646 -1.554) 5.124 ======================= Grid point 152 (72/72) ======================= q-point: (-0.14 -0.14 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 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -7.575 -0.000 8.968) 11.739 0.529 ( -4.001 -0.000 12.530) 13.154 0.693 ( 1.880 0.000 -3.218) 3.727 0.731 ( -9.010 -0.000 11.772) 14.825 0.978 ( 3.636 0.000 -0.081) 3.637 1.035 ( -2.645 -0.000 -7.032) 7.513 1.170 ( 1.149 0.000 -0.589) 1.291 1.225 ( -0.530 -0.000 -0.393) 0.659 1.273 ( -3.618 -0.000 -1.811) 4.046 1.286 ( -1.658 -0.000 -2.289) 2.826 1.379 ( -3.475 -0.000 -3.107) 4.662 1.525 ( 3.205 0.000 0.166) 3.209 1.599 ( -2.026 -0.000 -3.185) 3.775 1.607 ( -0.309 -0.000 0.179) 0.357 1.709 ( -6.049 -0.000 1.276) 6.182 1.760 ( -2.196 -0.000 2.472) 3.306 1.778 ( 4.938 0.000 -0.601) 4.974 1.865 ( -1.697 -0.000 -2.534) 3.050 1.935 ( -1.009 -0.000 -5.898) 5.984 2.010 ( -2.760 -0.000 -1.434) 3.110 2.097 ( -1.284 -0.000 0.279) 1.314 2.191 ( 0.632 0.000 0.975) 1.161 2.434 ( 7.227 0.000 2.094) 7.524 2.476 ( 3.873 0.000 -5.250) 6.524 2.499 ( 2.855 0.000 -0.809) 2.967 2.533 ( 1.779 0.000 0.949) 2.016 2.559 ( 2.012 0.000 3.659) 4.176 2.814 ( -0.881 -0.000 7.725) 7.776 8.578 ( 0.790 0.000 -0.294) 0.843 8.672 ( -2.133 -0.000 0.351) 2.162 9.383 ( -0.222 -0.000 -0.066) 0.232 9.434 ( -0.579 -0.000 0.112) 0.590 9.705 ( -0.417 -0.000 2.117) 2.157 9.730 ( -0.134 -0.000 0.218) 0.256 29.242 ( 2.638 0.000 -2.164) 3.412 29.941 ( -2.448 -0.000 -7.038) 7.451 =================== 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 3/8820 10.0 8.911 8.742 11.488 -0.000 2.708 -0.000 3/8820 20.0 2.493 2.244 2.905 -0.000 0.719 -0.000 3/8820 30.0 1.450 1.267 1.656 -0.000 0.406 -0.000 3/8820 40.0 1.051 0.903 1.189 -0.000 0.282 -0.000 3/8820 50.0 0.834 0.709 0.938 -0.000 0.217 -0.000 3/8820 60.0 0.695 0.587 0.778 -0.000 0.176 -0.000 3/8820 70.0 0.596 0.501 0.666 -0.000 0.148 -0.000 3/8820 80.0 0.523 0.438 0.583 -0.000 0.127 -0.000 3/8820 90.0 0.466 0.389 0.518 -0.000 0.112 -0.000 3/8820 100.0 0.420 0.350 0.467 -0.000 0.100 -0.000 3/8820 110.0 0.383 0.318 0.424 -0.000 0.090 -0.000 3/8820 120.0 0.351 0.291 0.389 -0.000 0.083 -0.000 3/8820 130.0 0.325 0.269 0.360 -0.000 0.076 -0.000 3/8820 140.0 0.302 0.250 0.334 -0.000 0.070 -0.000 3/8820 150.0 0.282 0.233 0.312 -0.000 0.065 -0.000 3/8820 160.0 0.265 0.219 0.293 -0.000 0.061 -0.000 3/8820 170.0 0.249 0.206 0.276 -0.000 0.057 -0.000 3/8820 180.0 0.236 0.194 0.260 -0.000 0.054 -0.000 3/8820 190.0 0.224 0.184 0.247 -0.000 0.051 -0.000 3/8820 200.0 0.213 0.175 0.235 -0.000 0.049 -0.000 3/8820 210.0 0.203 0.167 0.223 -0.000 0.046 -0.000 3/8820 220.0 0.193 0.159 0.213 -0.000 0.044 -0.000 3/8820 230.0 0.185 0.152 0.204 -0.000 0.042 -0.000 3/8820 240.0 0.178 0.146 0.196 -0.000 0.040 -0.000 3/8820 250.0 0.171 0.140 0.188 -0.000 0.039 -0.000 3/8820 260.0 0.164 0.135 0.181 -0.000 0.037 -0.000 3/8820 270.0 0.158 0.130 0.174 -0.000 0.036 -0.000 3/8820 280.0 0.153 0.125 0.168 -0.000 0.035 -0.000 3/8820 290.0 0.148 0.121 0.162 -0.000 0.033 -0.000 3/8820 300.0 0.143 0.117 0.157 -0.000 0.032 -0.000 3/8820 310.0 0.138 0.113 0.152 -0.000 0.031 -0.000 3/8820 320.0 0.134 0.110 0.147 -0.000 0.030 -0.000 3/8820 330.0 0.130 0.106 0.143 -0.000 0.029 -0.000 3/8820 340.0 0.126 0.103 0.139 -0.000 0.028 -0.000 3/8820 350.0 0.123 0.100 0.135 -0.000 0.028 -0.000 3/8820 360.0 0.119 0.097 0.131 -0.000 0.027 -0.000 3/8820 370.0 0.116 0.095 0.128 -0.000 0.026 -0.000 3/8820 380.0 0.113 0.092 0.124 -0.000 0.025 -0.000 3/8820 390.0 0.111 0.090 0.121 -0.000 0.025 -0.000 3/8820 400.0 0.108 0.088 0.118 -0.000 0.024 -0.000 3/8820 410.0 0.105 0.086 0.116 -0.000 0.024 -0.000 3/8820 420.0 0.103 0.084 0.113 -0.000 0.023 -0.000 3/8820 430.0 0.101 0.082 0.110 -0.000 0.022 -0.000 3/8820 440.0 0.098 0.080 0.108 -0.000 0.022 -0.000 3/8820 450.0 0.096 0.078 0.105 -0.000 0.021 -0.000 3/8820 460.0 0.094 0.076 0.103 -0.000 0.021 -0.000 3/8820 470.0 0.092 0.075 0.101 -0.000 0.021 -0.000 3/8820 480.0 0.090 0.073 0.099 -0.000 0.020 -0.000 3/8820 490.0 0.089 0.072 0.097 -0.000 0.020 -0.000 3/8820 500.0 0.087 0.070 0.095 -0.000 0.019 -0.000 3/8820 510.0 0.085 0.069 0.093 -0.000 0.019 -0.000 3/8820 520.0 0.084 0.068 0.092 -0.000 0.019 -0.000 3/8820 530.0 0.082 0.066 0.090 -0.000 0.018 -0.000 3/8820 540.0 0.081 0.065 0.088 -0.000 0.018 -0.000 3/8820 550.0 0.079 0.064 0.087 -0.000 0.018 -0.000 3/8820 560.0 0.078 0.063 0.085 -0.000 0.017 -0.000 3/8820 570.0 0.077 0.062 0.084 -0.000 0.017 -0.000 3/8820 580.0 0.075 0.061 0.082 -0.000 0.017 -0.000 3/8820 590.0 0.074 0.060 0.081 -0.000 0.016 -0.000 3/8820 600.0 0.073 0.059 0.080 -0.000 0.016 -0.000 3/8820 610.0 0.072 0.058 0.078 -0.000 0.016 -0.000 3/8820 620.0 0.071 0.057 0.077 -0.000 0.016 -0.000 3/8820 630.0 0.070 0.056 0.076 -0.000 0.015 -0.000 3/8820 640.0 0.069 0.055 0.075 -0.000 0.015 -0.000 3/8820 650.0 0.068 0.054 0.074 -0.000 0.015 -0.000 3/8820 660.0 0.067 0.054 0.073 -0.000 0.015 -0.000 3/8820 670.0 0.066 0.053 0.072 -0.000 0.014 -0.000 3/8820 680.0 0.065 0.052 0.071 -0.000 0.014 -0.000 3/8820 690.0 0.064 0.051 0.070 -0.000 0.014 -0.000 3/8820 700.0 0.063 0.051 0.069 -0.000 0.014 -0.000 3/8820 710.0 0.062 0.050 0.068 -0.000 0.014 -0.000 3/8820 720.0 0.061 0.049 0.067 -0.000 0.013 -0.000 3/8820 730.0 0.060 0.049 0.066 -0.000 0.013 -0.000 3/8820 740.0 0.060 0.048 0.065 -0.000 0.013 -0.000 3/8820 750.0 0.059 0.047 0.064 -0.000 0.013 -0.000 3/8820 760.0 0.058 0.047 0.063 -0.000 0.013 -0.000 3/8820 770.0 0.057 0.046 0.063 -0.000 0.012 -0.000 3/8820 780.0 0.057 0.045 0.062 -0.000 0.012 -0.000 3/8820 790.0 0.056 0.045 0.061 -0.000 0.012 -0.000 3/8820 800.0 0.055 0.044 0.060 -0.000 0.012 -0.000 3/8820 810.0 0.055 0.044 0.060 -0.000 0.012 -0.000 3/8820 820.0 0.054 0.043 0.059 -0.000 0.012 -0.000 3/8820 830.0 0.054 0.043 0.058 -0.000 0.012 -0.000 3/8820 840.0 0.053 0.042 0.058 -0.000 0.011 -0.000 3/8820 850.0 0.052 0.042 0.057 -0.000 0.011 -0.000 3/8820 860.0 0.052 0.041 0.056 -0.000 0.011 -0.000 3/8820 870.0 0.051 0.041 0.056 -0.000 0.011 -0.000 3/8820 880.0 0.051 0.040 0.055 -0.000 0.011 -0.000 3/8820 890.0 0.050 0.040 0.054 -0.000 0.011 -0.000 3/8820 900.0 0.050 0.040 0.054 -0.000 0.011 -0.000 3/8820 910.0 0.049 0.039 0.053 -0.000 0.011 -0.000 3/8820 920.0 0.049 0.039 0.053 -0.000 0.010 -0.000 3/8820 930.0 0.048 0.038 0.052 -0.000 0.010 -0.000 3/8820 940.0 0.048 0.038 0.052 -0.000 0.010 -0.000 3/8820 950.0 0.047 0.037 0.051 -0.000 0.010 -0.000 3/8820 960.0 0.047 0.037 0.051 -0.000 0.010 -0.000 3/8820 970.0 0.046 0.037 0.050 -0.000 0.010 -0.000 3/8820 980.0 0.046 0.036 0.050 -0.000 0.010 -0.000 3/8820 990.0 0.045 0.036 0.049 -0.000 0.010 -0.000 3/8820 1000.0 0.045 0.036 0.049 -0.000 0.010 -0.000 3/8820 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:43:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|