----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:39:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3c1 (165) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.124357951096876 0.000000000000000 0.000000000000000 b -3.562178975548438 6.169874971303548 0.000000000000000 c 0.000000000000000 0.000000000000000 7.291047280000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 *3 F 0.66666666666667 0.33333333333333 0.81735925245263 18.998 4 F 0.33333333333333 0.66666666666667 0.68264074754737 18.998 5 F 0.33333333333333 0.66666666666667 0.18264074754737 18.998 6 F 0.66666666666667 0.33333333333333 0.31735925245263 18.998 *7 F 0.36851412300464 0.31133764023449 0.58106748000013 18.998 8 F 0.68866235976551 0.05717648277015 0.58106748000013 18.998 9 F 0.94282351722985 0.63148587699536 0.58106748000013 18.998 10 F 0.31133764023449 0.36851412300464 0.91893251999987 18.998 11 F 0.05717648277015 0.68866235976551 0.91893251999987 18.998 12 F 0.63148587699536 0.94282351722985 0.91893251999987 18.998 13 F 0.63148587699536 0.68866235976551 0.41893251999987 18.998 14 F 0.31133764023449 0.94282351722985 0.41893251999987 18.998 15 F 0.05717648277015 0.36851412300464 0.41893251999987 18.998 16 F 0.68866235976551 0.63148587699536 0.08106748000013 18.998 17 F 0.94282351722985 0.31133764023449 0.08106748000013 18.998 18 F 0.36851412300464 0.05717648277015 0.08106748000013 18.998 *19 La 0.00000000000000 0.34220843534598 0.75000000000000 138.905 20 La 0.34220843534598 0.00000000000000 0.75000000000000 138.905 21 La 0.65779156465402 0.65779156465402 0.75000000000000 138.905 22 La 0.00000000000000 0.65779156465402 0.25000000000000 138.905 23 La 0.65779156465402 0.00000000000000 0.25000000000000 138.905 24 La 0.34220843534598 0.34220843534598 0.25000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.124357951096876 0.000000000000000 0.000000000000000 b -3.562178975548438 6.169874971303548 0.000000000000000 c 0.000000000000000 0.000000000000000 7.291047280000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 2 *3 F 0.66666666666667 0.33333333333333 0.81735925245263 18.998 > 3 4 F 0.33333333333333 0.66666666666667 0.68264074754737 18.998 > 4 5 F 0.33333333333333 0.66666666666667 0.18264074754737 18.998 > 5 6 F 0.66666666666667 0.33333333333333 0.31735925245263 18.998 > 6 *7 F 0.36851412300464 0.31133764023449 0.58106748000013 18.998 > 7 8 F 0.68866235976551 0.05717648277015 0.58106748000013 18.998 > 8 9 F 0.94282351722985 0.63148587699536 0.58106748000013 18.998 > 9 10 F 0.31133764023449 0.36851412300464 0.91893251999987 18.998 > 10 11 F 0.05717648277015 0.68866235976551 0.91893251999987 18.998 > 11 12 F 0.63148587699536 0.94282351722985 0.91893251999987 18.998 > 12 13 F 0.63148587699536 0.68866235976551 0.41893251999987 18.998 > 13 14 F 0.31133764023449 0.94282351722985 0.41893251999987 18.998 > 14 15 F 0.05717648277015 0.36851412300464 0.41893251999987 18.998 > 15 16 F 0.68866235976551 0.63148587699536 0.08106748000013 18.998 > 16 17 F 0.94282351722985 0.31133764023449 0.08106748000013 18.998 > 17 18 F 0.36851412300464 0.05717648277015 0.08106748000013 18.998 > 18 *19 La 0.00000000000000 0.34220843534598 0.75000000000000 138.905 > 19 20 La 0.34220843534598 0.00000000000000 0.75000000000000 138.905 > 20 21 La 0.65779156465402 0.65779156465402 0.75000000000000 138.905 > 21 22 La 0.00000000000000 0.65779156465402 0.25000000000000 138.905 > 22 23 La 0.65779156465402 0.00000000000000 0.25000000000000 138.905 > 23 24 La 0.34220843534598 0.34220843534598 0.25000000000000 138.905 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.248715902193752 0.000000000000000 0.000000000000000 b -7.124357951096876 12.339749942607096 0.000000000000000 c 0.000000000000000 0.000000000000000 7.291047280000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 5 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 2 6 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 2 7 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 2 8 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 2 *9 F 0.33333333333333 0.16666666666667 0.81735925245263 18.998 > 3 10 F 0.83333333333333 0.16666666666667 0.81735925245263 18.998 > 3 11 F 0.33333333333333 0.66666666666667 0.81735925245263 18.998 > 3 12 F 0.83333333333333 0.66666666666667 0.81735925245263 18.998 > 3 13 F 0.16666666666667 0.33333333333333 0.68264074754737 18.998 > 4 14 F 0.66666666666667 0.33333333333333 0.68264074754737 18.998 > 4 15 F 0.16666666666667 0.83333333333333 0.68264074754737 18.998 > 4 16 F 0.66666666666667 0.83333333333333 0.68264074754737 18.998 > 4 17 F 0.16666666666667 0.33333333333333 0.18264074754737 18.998 > 5 18 F 0.66666666666667 0.33333333333333 0.18264074754737 18.998 > 5 19 F 0.16666666666667 0.83333333333333 0.18264074754737 18.998 > 5 20 F 0.66666666666667 0.83333333333333 0.18264074754737 18.998 > 5 21 F 0.33333333333333 0.16666666666667 0.31735925245263 18.998 > 6 22 F 0.83333333333333 0.16666666666667 0.31735925245263 18.998 > 6 23 F 0.33333333333333 0.66666666666667 0.31735925245263 18.998 > 6 24 F 0.83333333333333 0.66666666666667 0.31735925245263 18.998 > 6 *25 F 0.18425706150232 0.15566882011725 0.58106748000013 18.998 > 7 26 F 0.68425706150232 0.15566882011725 0.58106748000013 18.998 > 7 27 F 0.18425706150232 0.65566882011725 0.58106748000013 18.998 > 7 28 F 0.68425706150232 0.65566882011725 0.58106748000013 18.998 > 7 29 F 0.34433117988275 0.02858824138508 0.58106748000013 18.998 > 8 30 F 0.84433117988275 0.02858824138508 0.58106748000013 18.998 > 8 31 F 0.34433117988275 0.52858824138508 0.58106748000013 18.998 > 8 32 F 0.84433117988275 0.52858824138508 0.58106748000013 18.998 > 8 33 F 0.47141175861492 0.31574293849768 0.58106748000013 18.998 > 9 34 F 0.97141175861492 0.31574293849768 0.58106748000013 18.998 > 9 35 F 0.47141175861492 0.81574293849768 0.58106748000013 18.998 > 9 36 F 0.97141175861492 0.81574293849768 0.58106748000013 18.998 > 9 37 F 0.15566882011725 0.18425706150232 0.91893251999987 18.998 > 10 38 F 0.65566882011725 0.18425706150232 0.91893251999987 18.998 > 10 39 F 0.15566882011725 0.68425706150232 0.91893251999987 18.998 > 10 40 F 0.65566882011725 0.68425706150232 0.91893251999987 18.998 > 10 41 F 0.02858824138508 0.34433117988275 0.91893251999987 18.998 > 11 42 F 0.52858824138508 0.34433117988275 0.91893251999987 18.998 > 11 43 F 0.02858824138508 0.84433117988275 0.91893251999987 18.998 > 11 44 F 0.52858824138508 0.84433117988275 0.91893251999987 18.998 > 11 45 F 0.31574293849768 0.47141175861492 0.91893251999987 18.998 > 12 46 F 0.81574293849768 0.47141175861492 0.91893251999987 18.998 > 12 47 F 0.31574293849768 0.97141175861492 0.91893251999987 18.998 > 12 48 F 0.81574293849768 0.97141175861492 0.91893251999987 18.998 > 12 49 F 0.31574293849768 0.34433117988275 0.41893251999987 18.998 > 13 50 F 0.81574293849768 0.34433117988275 0.41893251999987 18.998 > 13 51 F 0.31574293849768 0.84433117988275 0.41893251999987 18.998 > 13 52 F 0.81574293849768 0.84433117988275 0.41893251999987 18.998 > 13 53 F 0.15566882011725 0.47141175861492 0.41893251999987 18.998 > 14 54 F 0.65566882011725 0.47141175861492 0.41893251999987 18.998 > 14 55 F 0.15566882011725 0.97141175861492 0.41893251999987 18.998 > 14 56 F 0.65566882011725 0.97141175861492 0.41893251999987 18.998 > 14 57 F 0.02858824138508 0.18425706150232 0.41893251999987 18.998 > 15 58 F 0.52858824138508 0.18425706150232 0.41893251999987 18.998 > 15 59 F 0.02858824138508 0.68425706150232 0.41893251999987 18.998 > 15 60 F 0.52858824138508 0.68425706150232 0.41893251999987 18.998 > 15 61 F 0.34433117988275 0.31574293849768 0.08106748000013 18.998 > 16 62 F 0.84433117988275 0.31574293849768 0.08106748000013 18.998 > 16 63 F 0.34433117988275 0.81574293849768 0.08106748000013 18.998 > 16 64 F 0.84433117988275 0.81574293849768 0.08106748000013 18.998 > 16 65 F 0.47141175861492 0.15566882011725 0.08106748000013 18.998 > 17 66 F 0.97141175861492 0.15566882011725 0.08106748000013 18.998 > 17 67 F 0.47141175861492 0.65566882011725 0.08106748000013 18.998 > 17 68 F 0.97141175861492 0.65566882011725 0.08106748000013 18.998 > 17 69 F 0.18425706150232 0.02858824138508 0.08106748000013 18.998 > 18 70 F 0.68425706150232 0.02858824138508 0.08106748000013 18.998 > 18 71 F 0.18425706150232 0.52858824138508 0.08106748000013 18.998 > 18 72 F 0.68425706150232 0.52858824138508 0.08106748000013 18.998 > 18 *73 La 0.00000000000000 0.17110421767299 0.75000000000000 138.905 > 19 74 La 0.50000000000000 0.17110421767299 0.75000000000000 138.905 > 19 75 La 0.00000000000000 0.67110421767299 0.75000000000000 138.905 > 19 76 La 0.50000000000000 0.67110421767299 0.75000000000000 138.905 > 19 77 La 0.17110421767299 0.00000000000000 0.75000000000000 138.905 > 20 78 La 0.67110421767299 0.00000000000000 0.75000000000000 138.905 > 20 79 La 0.17110421767299 0.50000000000000 0.75000000000000 138.905 > 20 80 La 0.67110421767299 0.50000000000000 0.75000000000000 138.905 > 20 81 La 0.32889578232701 0.32889578232701 0.75000000000000 138.905 > 21 82 La 0.82889578232701 0.32889578232701 0.75000000000000 138.905 > 21 83 La 0.32889578232701 0.82889578232701 0.75000000000000 138.905 > 21 84 La 0.82889578232701 0.82889578232701 0.75000000000000 138.905 > 21 85 La 0.00000000000000 0.32889578232701 0.25000000000000 138.905 > 22 86 La 0.50000000000000 0.32889578232701 0.25000000000000 138.905 > 22 87 La 0.00000000000000 0.82889578232701 0.25000000000000 138.905 > 22 88 La 0.50000000000000 0.82889578232701 0.25000000000000 138.905 > 22 89 La 0.32889578232701 0.00000000000000 0.25000000000000 138.905 > 23 90 La 0.82889578232701 0.00000000000000 0.25000000000000 138.905 > 23 91 La 0.32889578232701 0.50000000000000 0.25000000000000 138.905 > 23 92 La 0.82889578232701 0.50000000000000 0.25000000000000 138.905 > 23 93 La 0.17110421767299 0.17110421767299 0.25000000000000 138.905 > 24 94 La 0.67110421767299 0.17110421767299 0.25000000000000 138.905 > 24 95 La 0.17110421767299 0.67110421767299 0.25000000000000 138.905 > 24 96 La 0.67110421767299 0.67110421767299 0.25000000000000 138.905 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9724252 -0.0000000 0.0000000 -0.0000000 2.9724252 0.0000000 0.0000000 0.0000000 2.9568903 -------------------------- Born effective charges -------------------------- 1 F -1.7959433 -0.0000000 0.0000000 -0.0000000 -1.7959433 -0.0000000 -0.0000000 -0.0000000 -0.6606442 2 F -1.7959433 -0.0000000 0.0000000 -0.0000000 -1.7959433 -0.0000000 -0.0000000 -0.0000000 -0.6606442 3 F -1.7449981 0.0131582 0.0000000 -0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 4 F -1.7449981 -0.0131582 0.0000000 0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 5 F -1.7449981 0.0131582 0.0000000 -0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 6 F -1.7449981 -0.0131582 0.0000000 0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 7 F -1.0105194 0.1119210 -0.2076240 0.1082800 -1.4455221 0.1424084 -0.1976630 0.1174736 -1.7437480 8 F -1.2414216 -0.2415914 -0.0195173 -0.2452324 -1.2146199 -0.2510118 -0.0029037 -0.2299180 -1.7437480 9 F -1.4321213 0.1351319 0.2271413 0.1314909 -1.0239203 0.1086035 0.2005667 0.1124444 -1.7437480 10 F -1.4321213 -0.1351319 -0.2271413 -0.1314909 -1.0239203 0.1086035 -0.2005667 0.1124444 -1.7437480 11 F -1.0105194 -0.1119210 0.2076240 -0.1082800 -1.4455221 0.1424084 0.1976630 0.1174736 -1.7437480 12 F -1.2414216 0.2415914 0.0195173 0.2452324 -1.2146199 -0.2510118 0.0029037 -0.2299180 -1.7437480 13 F -1.0105194 0.1119210 -0.2076240 0.1082800 -1.4455221 0.1424084 -0.1976630 0.1174736 -1.7437480 14 F -1.2414216 -0.2415914 -0.0195173 -0.2452324 -1.2146199 -0.2510118 -0.0029037 -0.2299180 -1.7437480 15 F -1.4321213 0.1351319 0.2271413 0.1314909 -1.0239203 0.1086035 0.2005667 0.1124444 -1.7437480 16 F -1.4321213 -0.1351319 -0.2271413 -0.1314909 -1.0239203 0.1086035 -0.2005667 0.1124444 -1.7437480 17 F -1.0105194 -0.1119210 0.2076240 -0.1082800 -1.4455221 0.1424084 0.1976630 0.1174736 -1.7437480 18 F -1.2414216 0.2415914 0.0195173 0.2452324 -1.2146199 -0.2510118 0.0029037 -0.2299180 -1.7437480 19 La 4.2794816 0.1064524 -0.0205653 0.1064524 4.1565610 -0.0118734 0.1537240 0.0887526 4.1981403 20 La 4.0951007 0.0000000 0.0000000 0.0000000 4.3409420 0.0237468 -0.0000000 -0.1775051 4.1981403 21 La 4.2794816 -0.1064524 0.0205653 -0.1064524 4.1565610 -0.0118734 -0.1537240 0.0887526 4.1981403 22 La 4.2794816 0.1064524 -0.0205653 0.1064524 4.1565610 -0.0118734 0.1537240 0.0887526 4.1981403 23 La 4.0951007 0.0000000 0.0000000 0.0000000 4.3409420 0.0237468 -0.0000000 -0.1775051 4.1981403 24 La 4.2794816 -0.1064524 0.0205653 -0.1064524 4.1565610 -0.0118734 -0.1537240 0.0887526 4.1981403 ---------------------------------------------------------------------------- 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: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 928 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 426 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (928, 909), data: False |-- (124, 120), data: True |-- (378, 372), data: True |-- (426, 417), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.016 Solver_block: 100 / 240 - Time: 0.857 Solver_block: 200 / 240 - Time: 0.854 Solver_block: 240 / 240 - Time: 0.404 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.227 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 928 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 426 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (928, 909), data: False |-- (124, 120), data: True |-- (378, 372), data: True |-- (426, 417), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:40:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:40:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3c1 (165) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.124357951096876 0.000000000000000 0.000000000000000 b -3.562178975548438 6.169874971303548 0.000000000000000 c 0.000000000000000 0.000000000000000 7.291047280000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 3 F 0.66666666666667 0.33333333333333 0.81735925245263 18.998 4 F 0.33333333333333 0.66666666666667 0.68264074754737 18.998 5 F 0.33333333333333 0.66666666666667 0.18264074754737 18.998 6 F 0.66666666666667 0.33333333333333 0.31735925245263 18.998 7 F 0.36851412300464 0.31133764023449 0.58106748000013 18.998 8 F 0.68866235976551 0.05717648277015 0.58106748000013 18.998 9 F 0.94282351722985 0.63148587699536 0.58106748000013 18.998 10 F 0.31133764023449 0.36851412300464 0.91893251999987 18.998 11 F 0.05717648277015 0.68866235976551 0.91893251999987 18.998 12 F 0.63148587699536 0.94282351722985 0.91893251999987 18.998 13 F 0.63148587699536 0.68866235976551 0.41893251999987 18.998 14 F 0.31133764023449 0.94282351722985 0.41893251999987 18.998 15 F 0.05717648277015 0.36851412300464 0.41893251999987 18.998 16 F 0.68866235976551 0.63148587699536 0.08106748000013 18.998 17 F 0.94282351722985 0.31133764023449 0.08106748000013 18.998 18 F 0.36851412300464 0.05717648277015 0.08106748000013 18.998 19 La 0.00000000000000 0.34220843534598 0.75000000000000 138.905 20 La 0.34220843534598 0.00000000000000 0.75000000000000 138.905 21 La 0.65779156465402 0.65779156465402 0.75000000000000 138.905 22 La 0.00000000000000 0.65779156465402 0.25000000000000 138.905 23 La 0.65779156465402 0.00000000000000 0.25000000000000 138.905 24 La 0.34220843534598 0.34220843534598 0.25000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.248715902193752 0.000000000000000 0.000000000000000 b -7.124357951096876 12.339749942607096 0.000000000000000 c 0.000000000000000 0.000000000000000 7.291047280000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 5 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 5 6 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 5 7 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 5 8 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 5 9 F 0.33333333333333 0.16666666666667 0.81735925245263 18.998 > 9 10 F 0.83333333333333 0.16666666666667 0.81735925245263 18.998 > 9 11 F 0.33333333333333 0.66666666666667 0.81735925245263 18.998 > 9 12 F 0.83333333333333 0.66666666666667 0.81735925245263 18.998 > 9 13 F 0.16666666666667 0.33333333333333 0.68264074754737 18.998 > 13 14 F 0.66666666666667 0.33333333333333 0.68264074754737 18.998 > 13 15 F 0.16666666666667 0.83333333333333 0.68264074754737 18.998 > 13 16 F 0.66666666666667 0.83333333333333 0.68264074754737 18.998 > 13 17 F 0.16666666666667 0.33333333333333 0.18264074754737 18.998 > 17 18 F 0.66666666666667 0.33333333333333 0.18264074754737 18.998 > 17 19 F 0.16666666666667 0.83333333333333 0.18264074754737 18.998 > 17 20 F 0.66666666666667 0.83333333333333 0.18264074754737 18.998 > 17 21 F 0.33333333333333 0.16666666666667 0.31735925245263 18.998 > 21 22 F 0.83333333333333 0.16666666666667 0.31735925245263 18.998 > 21 23 F 0.33333333333333 0.66666666666667 0.31735925245263 18.998 > 21 24 F 0.83333333333333 0.66666666666667 0.31735925245263 18.998 > 21 25 F 0.18425706150232 0.15566882011725 0.58106748000013 18.998 > 25 26 F 0.68425706150232 0.15566882011725 0.58106748000013 18.998 > 25 27 F 0.18425706150232 0.65566882011725 0.58106748000013 18.998 > 25 28 F 0.68425706150232 0.65566882011725 0.58106748000013 18.998 > 25 29 F 0.34433117988275 0.02858824138508 0.58106748000013 18.998 > 29 30 F 0.84433117988275 0.02858824138508 0.58106748000013 18.998 > 29 31 F 0.34433117988275 0.52858824138508 0.58106748000013 18.998 > 29 32 F 0.84433117988275 0.52858824138508 0.58106748000013 18.998 > 29 33 F 0.47141175861492 0.31574293849768 0.58106748000013 18.998 > 33 34 F 0.97141175861492 0.31574293849768 0.58106748000013 18.998 > 33 35 F 0.47141175861492 0.81574293849768 0.58106748000013 18.998 > 33 36 F 0.97141175861492 0.81574293849768 0.58106748000013 18.998 > 33 37 F 0.15566882011725 0.18425706150232 0.91893251999987 18.998 > 37 38 F 0.65566882011725 0.18425706150232 0.91893251999987 18.998 > 37 39 F 0.15566882011725 0.68425706150232 0.91893251999987 18.998 > 37 40 F 0.65566882011725 0.68425706150232 0.91893251999987 18.998 > 37 41 F 0.02858824138508 0.34433117988275 0.91893251999987 18.998 > 41 42 F 0.52858824138508 0.34433117988275 0.91893251999987 18.998 > 41 43 F 0.02858824138508 0.84433117988275 0.91893251999987 18.998 > 41 44 F 0.52858824138508 0.84433117988275 0.91893251999987 18.998 > 41 45 F 0.31574293849768 0.47141175861492 0.91893251999987 18.998 > 45 46 F 0.81574293849768 0.47141175861492 0.91893251999987 18.998 > 45 47 F 0.31574293849768 0.97141175861492 0.91893251999987 18.998 > 45 48 F 0.81574293849768 0.97141175861492 0.91893251999987 18.998 > 45 49 F 0.31574293849768 0.34433117988275 0.41893251999987 18.998 > 49 50 F 0.81574293849768 0.34433117988275 0.41893251999987 18.998 > 49 51 F 0.31574293849768 0.84433117988275 0.41893251999987 18.998 > 49 52 F 0.81574293849768 0.84433117988275 0.41893251999987 18.998 > 49 53 F 0.15566882011725 0.47141175861492 0.41893251999987 18.998 > 53 54 F 0.65566882011725 0.47141175861492 0.41893251999987 18.998 > 53 55 F 0.15566882011725 0.97141175861492 0.41893251999987 18.998 > 53 56 F 0.65566882011725 0.97141175861492 0.41893251999987 18.998 > 53 57 F 0.02858824138508 0.18425706150232 0.41893251999987 18.998 > 57 58 F 0.52858824138508 0.18425706150232 0.41893251999987 18.998 > 57 59 F 0.02858824138508 0.68425706150232 0.41893251999987 18.998 > 57 60 F 0.52858824138508 0.68425706150232 0.41893251999987 18.998 > 57 61 F 0.34433117988275 0.31574293849768 0.08106748000013 18.998 > 61 62 F 0.84433117988275 0.31574293849768 0.08106748000013 18.998 > 61 63 F 0.34433117988275 0.81574293849768 0.08106748000013 18.998 > 61 64 F 0.84433117988275 0.81574293849768 0.08106748000013 18.998 > 61 65 F 0.47141175861492 0.15566882011725 0.08106748000013 18.998 > 65 66 F 0.97141175861492 0.15566882011725 0.08106748000013 18.998 > 65 67 F 0.47141175861492 0.65566882011725 0.08106748000013 18.998 > 65 68 F 0.97141175861492 0.65566882011725 0.08106748000013 18.998 > 65 69 F 0.18425706150232 0.02858824138508 0.08106748000013 18.998 > 69 70 F 0.68425706150232 0.02858824138508 0.08106748000013 18.998 > 69 71 F 0.18425706150232 0.52858824138508 0.08106748000013 18.998 > 69 72 F 0.68425706150232 0.52858824138508 0.08106748000013 18.998 > 69 73 La 0.00000000000000 0.17110421767299 0.75000000000000 138.905 > 73 74 La 0.50000000000000 0.17110421767299 0.75000000000000 138.905 > 73 75 La 0.00000000000000 0.67110421767299 0.75000000000000 138.905 > 73 76 La 0.50000000000000 0.67110421767299 0.75000000000000 138.905 > 73 77 La 0.17110421767299 0.00000000000000 0.75000000000000 138.905 > 77 78 La 0.67110421767299 0.00000000000000 0.75000000000000 138.905 > 77 79 La 0.17110421767299 0.50000000000000 0.75000000000000 138.905 > 77 80 La 0.67110421767299 0.50000000000000 0.75000000000000 138.905 > 77 81 La 0.32889578232701 0.32889578232701 0.75000000000000 138.905 > 81 82 La 0.82889578232701 0.32889578232701 0.75000000000000 138.905 > 81 83 La 0.32889578232701 0.82889578232701 0.75000000000000 138.905 > 81 84 La 0.82889578232701 0.82889578232701 0.75000000000000 138.905 > 81 85 La 0.00000000000000 0.32889578232701 0.25000000000000 138.905 > 85 86 La 0.50000000000000 0.32889578232701 0.25000000000000 138.905 > 85 87 La 0.00000000000000 0.82889578232701 0.25000000000000 138.905 > 85 88 La 0.50000000000000 0.82889578232701 0.25000000000000 138.905 > 85 89 La 0.32889578232701 0.00000000000000 0.25000000000000 138.905 > 89 90 La 0.82889578232701 0.00000000000000 0.25000000000000 138.905 > 89 91 La 0.32889578232701 0.50000000000000 0.25000000000000 138.905 > 89 92 La 0.82889578232701 0.50000000000000 0.25000000000000 138.905 > 89 93 La 0.17110421767299 0.17110421767299 0.25000000000000 138.905 > 93 94 La 0.67110421767299 0.17110421767299 0.25000000000000 138.905 > 93 95 La 0.17110421767299 0.67110421767299 0.25000000000000 138.905 > 93 96 La 0.67110421767299 0.67110421767299 0.25000000000000 138.905 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9724252 -0.0000000 0.0000000 -0.0000000 2.9724252 0.0000000 0.0000000 0.0000000 2.9568903 -------------------------- Born effective charges -------------------------- 1 F -1.7959433 -0.0000000 0.0000000 -0.0000000 -1.7959433 -0.0000000 -0.0000000 -0.0000000 -0.6606442 2 F -1.7959433 -0.0000000 0.0000000 -0.0000000 -1.7959433 -0.0000000 -0.0000000 -0.0000000 -0.6606442 3 F -1.7449981 0.0131582 0.0000000 -0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 4 F -1.7449981 -0.0131582 0.0000000 0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 5 F -1.7449981 0.0131582 0.0000000 -0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 6 F -1.7449981 -0.0131582 0.0000000 0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 7 F -1.0105194 0.1119210 -0.2076240 0.1082800 -1.4455221 0.1424084 -0.1976630 0.1174736 -1.7437480 8 F -1.2414216 -0.2415914 -0.0195173 -0.2452324 -1.2146199 -0.2510118 -0.0029037 -0.2299180 -1.7437480 9 F -1.4321213 0.1351319 0.2271413 0.1314909 -1.0239203 0.1086035 0.2005667 0.1124444 -1.7437480 10 F -1.4321213 -0.1351319 -0.2271413 -0.1314909 -1.0239203 0.1086035 -0.2005667 0.1124444 -1.7437480 11 F -1.0105194 -0.1119210 0.2076240 -0.1082800 -1.4455221 0.1424084 0.1976630 0.1174736 -1.7437480 12 F -1.2414216 0.2415914 0.0195173 0.2452324 -1.2146199 -0.2510118 0.0029037 -0.2299180 -1.7437480 13 F -1.0105194 0.1119210 -0.2076240 0.1082800 -1.4455221 0.1424084 -0.1976630 0.1174736 -1.7437480 14 F -1.2414216 -0.2415914 -0.0195173 -0.2452324 -1.2146199 -0.2510118 -0.0029037 -0.2299180 -1.7437480 15 F -1.4321213 0.1351319 0.2271413 0.1314909 -1.0239203 0.1086035 0.2005667 0.1124444 -1.7437480 16 F -1.4321213 -0.1351319 -0.2271413 -0.1314909 -1.0239203 0.1086035 -0.2005667 0.1124444 -1.7437480 17 F -1.0105194 -0.1119210 0.2076240 -0.1082800 -1.4455221 0.1424084 0.1976630 0.1174736 -1.7437480 18 F -1.2414216 0.2415914 0.0195173 0.2452324 -1.2146199 -0.2510118 0.0029037 -0.2299180 -1.7437480 19 La 4.2794816 0.1064524 -0.0205653 0.1064524 4.1565610 -0.0118734 0.1537240 0.0887526 4.1981403 20 La 4.0951007 0.0000000 0.0000000 0.0000000 4.3409420 0.0237468 -0.0000000 -0.1775051 4.1981403 21 La 4.2794816 -0.1064524 0.0205653 -0.1064524 4.1565610 -0.0118734 -0.1537240 0.0887526 4.1981403 22 La 4.2794816 0.1064524 -0.0205653 0.1064524 4.1565610 -0.0118734 0.1537240 0.0887526 4.1981403 23 La 4.0951007 0.0000000 0.0000000 0.0000000 4.3409420 0.0237468 -0.0000000 -0.1775051 4.1981403 24 La 4.2794816 -0.1064524 0.0205653 -0.1064524 4.1565610 -0.0118734 -0.1537240 0.0887526 4.1981403 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000429 (zxz) 0.00000429 (zxz) 0.00000429 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000105 (yx) -0.00000105 (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 2026-01-07 18:40:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:40:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3c1 (165) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.124357951096876 0.000000000000000 0.000000000000000 b -3.562178975548438 6.169874971303548 0.000000000000000 c 0.000000000000000 0.000000000000000 7.291047280000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 3 F 0.66666666666667 0.33333333333333 0.81735925245263 18.998 4 F 0.33333333333333 0.66666666666667 0.68264074754737 18.998 5 F 0.33333333333333 0.66666666666667 0.18264074754737 18.998 6 F 0.66666666666667 0.33333333333333 0.31735925245263 18.998 7 F 0.36851412300464 0.31133764023449 0.58106748000013 18.998 8 F 0.68866235976551 0.05717648277015 0.58106748000013 18.998 9 F 0.94282351722985 0.63148587699536 0.58106748000013 18.998 10 F 0.31133764023449 0.36851412300464 0.91893251999987 18.998 11 F 0.05717648277015 0.68866235976551 0.91893251999987 18.998 12 F 0.63148587699536 0.94282351722985 0.91893251999987 18.998 13 F 0.63148587699536 0.68866235976551 0.41893251999987 18.998 14 F 0.31133764023449 0.94282351722985 0.41893251999987 18.998 15 F 0.05717648277015 0.36851412300464 0.41893251999987 18.998 16 F 0.68866235976551 0.63148587699536 0.08106748000013 18.998 17 F 0.94282351722985 0.31133764023449 0.08106748000013 18.998 18 F 0.36851412300464 0.05717648277015 0.08106748000013 18.998 19 La 0.00000000000000 0.34220843534598 0.75000000000000 138.905 20 La 0.34220843534598 0.00000000000000 0.75000000000000 138.905 21 La 0.65779156465402 0.65779156465402 0.75000000000000 138.905 22 La 0.00000000000000 0.65779156465402 0.25000000000000 138.905 23 La 0.65779156465402 0.00000000000000 0.25000000000000 138.905 24 La 0.34220843534598 0.34220843534598 0.25000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.248715902193752 0.000000000000000 0.000000000000000 b -7.124357951096876 12.339749942607096 0.000000000000000 c 0.000000000000000 0.000000000000000 7.291047280000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.75000000000000 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.75000000000000 18.998 > 1 5 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 5 6 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 5 7 F 0.00000000000000 0.50000000000000 0.25000000000000 18.998 > 5 8 F 0.50000000000000 0.50000000000000 0.25000000000000 18.998 > 5 9 F 0.33333333333333 0.16666666666667 0.81735925245263 18.998 > 9 10 F 0.83333333333333 0.16666666666667 0.81735925245263 18.998 > 9 11 F 0.33333333333333 0.66666666666667 0.81735925245263 18.998 > 9 12 F 0.83333333333333 0.66666666666667 0.81735925245263 18.998 > 9 13 F 0.16666666666667 0.33333333333333 0.68264074754737 18.998 > 13 14 F 0.66666666666667 0.33333333333333 0.68264074754737 18.998 > 13 15 F 0.16666666666667 0.83333333333333 0.68264074754737 18.998 > 13 16 F 0.66666666666667 0.83333333333333 0.68264074754737 18.998 > 13 17 F 0.16666666666667 0.33333333333333 0.18264074754737 18.998 > 17 18 F 0.66666666666667 0.33333333333333 0.18264074754737 18.998 > 17 19 F 0.16666666666667 0.83333333333333 0.18264074754737 18.998 > 17 20 F 0.66666666666667 0.83333333333333 0.18264074754737 18.998 > 17 21 F 0.33333333333333 0.16666666666667 0.31735925245263 18.998 > 21 22 F 0.83333333333333 0.16666666666667 0.31735925245263 18.998 > 21 23 F 0.33333333333333 0.66666666666667 0.31735925245263 18.998 > 21 24 F 0.83333333333333 0.66666666666667 0.31735925245263 18.998 > 21 25 F 0.18425706150232 0.15566882011725 0.58106748000013 18.998 > 25 26 F 0.68425706150232 0.15566882011725 0.58106748000013 18.998 > 25 27 F 0.18425706150232 0.65566882011725 0.58106748000013 18.998 > 25 28 F 0.68425706150232 0.65566882011725 0.58106748000013 18.998 > 25 29 F 0.34433117988275 0.02858824138508 0.58106748000013 18.998 > 29 30 F 0.84433117988275 0.02858824138508 0.58106748000013 18.998 > 29 31 F 0.34433117988275 0.52858824138508 0.58106748000013 18.998 > 29 32 F 0.84433117988275 0.52858824138508 0.58106748000013 18.998 > 29 33 F 0.47141175861492 0.31574293849768 0.58106748000013 18.998 > 33 34 F 0.97141175861492 0.31574293849768 0.58106748000013 18.998 > 33 35 F 0.47141175861492 0.81574293849768 0.58106748000013 18.998 > 33 36 F 0.97141175861492 0.81574293849768 0.58106748000013 18.998 > 33 37 F 0.15566882011725 0.18425706150232 0.91893251999987 18.998 > 37 38 F 0.65566882011725 0.18425706150232 0.91893251999987 18.998 > 37 39 F 0.15566882011725 0.68425706150232 0.91893251999987 18.998 > 37 40 F 0.65566882011725 0.68425706150232 0.91893251999987 18.998 > 37 41 F 0.02858824138508 0.34433117988275 0.91893251999987 18.998 > 41 42 F 0.52858824138508 0.34433117988275 0.91893251999987 18.998 > 41 43 F 0.02858824138508 0.84433117988275 0.91893251999987 18.998 > 41 44 F 0.52858824138508 0.84433117988275 0.91893251999987 18.998 > 41 45 F 0.31574293849768 0.47141175861492 0.91893251999987 18.998 > 45 46 F 0.81574293849768 0.47141175861492 0.91893251999987 18.998 > 45 47 F 0.31574293849768 0.97141175861492 0.91893251999987 18.998 > 45 48 F 0.81574293849768 0.97141175861492 0.91893251999987 18.998 > 45 49 F 0.31574293849768 0.34433117988275 0.41893251999987 18.998 > 49 50 F 0.81574293849768 0.34433117988275 0.41893251999987 18.998 > 49 51 F 0.31574293849768 0.84433117988275 0.41893251999987 18.998 > 49 52 F 0.81574293849768 0.84433117988275 0.41893251999987 18.998 > 49 53 F 0.15566882011725 0.47141175861492 0.41893251999987 18.998 > 53 54 F 0.65566882011725 0.47141175861492 0.41893251999987 18.998 > 53 55 F 0.15566882011725 0.97141175861492 0.41893251999987 18.998 > 53 56 F 0.65566882011725 0.97141175861492 0.41893251999987 18.998 > 53 57 F 0.02858824138508 0.18425706150232 0.41893251999987 18.998 > 57 58 F 0.52858824138508 0.18425706150232 0.41893251999987 18.998 > 57 59 F 0.02858824138508 0.68425706150232 0.41893251999987 18.998 > 57 60 F 0.52858824138508 0.68425706150232 0.41893251999987 18.998 > 57 61 F 0.34433117988275 0.31574293849768 0.08106748000013 18.998 > 61 62 F 0.84433117988275 0.31574293849768 0.08106748000013 18.998 > 61 63 F 0.34433117988275 0.81574293849768 0.08106748000013 18.998 > 61 64 F 0.84433117988275 0.81574293849768 0.08106748000013 18.998 > 61 65 F 0.47141175861492 0.15566882011725 0.08106748000013 18.998 > 65 66 F 0.97141175861492 0.15566882011725 0.08106748000013 18.998 > 65 67 F 0.47141175861492 0.65566882011725 0.08106748000013 18.998 > 65 68 F 0.97141175861492 0.65566882011725 0.08106748000013 18.998 > 65 69 F 0.18425706150232 0.02858824138508 0.08106748000013 18.998 > 69 70 F 0.68425706150232 0.02858824138508 0.08106748000013 18.998 > 69 71 F 0.18425706150232 0.52858824138508 0.08106748000013 18.998 > 69 72 F 0.68425706150232 0.52858824138508 0.08106748000013 18.998 > 69 73 La 0.00000000000000 0.17110421767299 0.75000000000000 138.905 > 73 74 La 0.50000000000000 0.17110421767299 0.75000000000000 138.905 > 73 75 La 0.00000000000000 0.67110421767299 0.75000000000000 138.905 > 73 76 La 0.50000000000000 0.67110421767299 0.75000000000000 138.905 > 73 77 La 0.17110421767299 0.00000000000000 0.75000000000000 138.905 > 77 78 La 0.67110421767299 0.00000000000000 0.75000000000000 138.905 > 77 79 La 0.17110421767299 0.50000000000000 0.75000000000000 138.905 > 77 80 La 0.67110421767299 0.50000000000000 0.75000000000000 138.905 > 77 81 La 0.32889578232701 0.32889578232701 0.75000000000000 138.905 > 81 82 La 0.82889578232701 0.32889578232701 0.75000000000000 138.905 > 81 83 La 0.32889578232701 0.82889578232701 0.75000000000000 138.905 > 81 84 La 0.82889578232701 0.82889578232701 0.75000000000000 138.905 > 81 85 La 0.00000000000000 0.32889578232701 0.25000000000000 138.905 > 85 86 La 0.50000000000000 0.32889578232701 0.25000000000000 138.905 > 85 87 La 0.00000000000000 0.82889578232701 0.25000000000000 138.905 > 85 88 La 0.50000000000000 0.82889578232701 0.25000000000000 138.905 > 85 89 La 0.32889578232701 0.00000000000000 0.25000000000000 138.905 > 89 90 La 0.82889578232701 0.00000000000000 0.25000000000000 138.905 > 89 91 La 0.32889578232701 0.50000000000000 0.25000000000000 138.905 > 89 92 La 0.82889578232701 0.50000000000000 0.25000000000000 138.905 > 89 93 La 0.17110421767299 0.17110421767299 0.25000000000000 138.905 > 93 94 La 0.67110421767299 0.17110421767299 0.25000000000000 138.905 > 93 95 La 0.17110421767299 0.67110421767299 0.25000000000000 138.905 > 93 96 La 0.67110421767299 0.67110421767299 0.25000000000000 138.905 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9724252 -0.0000000 0.0000000 -0.0000000 2.9724252 0.0000000 0.0000000 0.0000000 2.9568903 -------------------------- Born effective charges -------------------------- 1 F -1.7959433 -0.0000000 0.0000000 -0.0000000 -1.7959433 -0.0000000 -0.0000000 -0.0000000 -0.6606442 2 F -1.7959433 -0.0000000 0.0000000 -0.0000000 -1.7959433 -0.0000000 -0.0000000 -0.0000000 -0.6606442 3 F -1.7449981 0.0131582 0.0000000 -0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 4 F -1.7449981 -0.0131582 0.0000000 0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 5 F -1.7449981 0.0131582 0.0000000 -0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 6 F -1.7449981 -0.0131582 0.0000000 0.0131582 -1.7449981 -0.0000000 -0.0000000 -0.0000000 -0.7356442 7 F -1.0105194 0.1119210 -0.2076240 0.1082800 -1.4455221 0.1424084 -0.1976630 0.1174736 -1.7437480 8 F -1.2414216 -0.2415914 -0.0195173 -0.2452324 -1.2146199 -0.2510118 -0.0029037 -0.2299180 -1.7437480 9 F -1.4321213 0.1351319 0.2271413 0.1314909 -1.0239203 0.1086035 0.2005667 0.1124444 -1.7437480 10 F -1.4321213 -0.1351319 -0.2271413 -0.1314909 -1.0239203 0.1086035 -0.2005667 0.1124444 -1.7437480 11 F -1.0105194 -0.1119210 0.2076240 -0.1082800 -1.4455221 0.1424084 0.1976630 0.1174736 -1.7437480 12 F -1.2414216 0.2415914 0.0195173 0.2452324 -1.2146199 -0.2510118 0.0029037 -0.2299180 -1.7437480 13 F -1.0105194 0.1119210 -0.2076240 0.1082800 -1.4455221 0.1424084 -0.1976630 0.1174736 -1.7437480 14 F -1.2414216 -0.2415914 -0.0195173 -0.2452324 -1.2146199 -0.2510118 -0.0029037 -0.2299180 -1.7437480 15 F -1.4321213 0.1351319 0.2271413 0.1314909 -1.0239203 0.1086035 0.2005667 0.1124444 -1.7437480 16 F -1.4321213 -0.1351319 -0.2271413 -0.1314909 -1.0239203 0.1086035 -0.2005667 0.1124444 -1.7437480 17 F -1.0105194 -0.1119210 0.2076240 -0.1082800 -1.4455221 0.1424084 0.1976630 0.1174736 -1.7437480 18 F -1.2414216 0.2415914 0.0195173 0.2452324 -1.2146199 -0.2510118 0.0029037 -0.2299180 -1.7437480 19 La 4.2794816 0.1064524 -0.0205653 0.1064524 4.1565610 -0.0118734 0.1537240 0.0887526 4.1981403 20 La 4.0951007 0.0000000 0.0000000 0.0000000 4.3409420 0.0237468 -0.0000000 -0.1775051 4.1981403 21 La 4.2794816 -0.1064524 0.0205653 -0.1064524 4.1565610 -0.0118734 -0.1537240 0.0887526 4.1981403 22 La 4.2794816 0.1064524 -0.0205653 0.1064524 4.1565610 -0.0118734 0.1537240 0.0887526 4.1981403 23 La 4.0951007 0.0000000 0.0000000 0.0000000 4.3409420 0.0237468 -0.0000000 -0.1775051 4.1981403 24 La 4.2794816 -0.1064524 0.0205653 -0.1064524 4.1565610 -0.0118734 -0.1537240 0.0887526 4.1981403 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000429 (zxz) 0.00000429 (zxz) 0.00000429 (zzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 7 ] 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: 0.61, Number of G-points: 315, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/55) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 55 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 0.538 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.792 ( 0.000 0.000 0.000) 0.000 5.792 ( 0.000 0.000 0.000) 0.000 5.844 ( 0.000 0.000 0.000) 0.000 5.844 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.452 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.681 ( 0.000 0.000 0.000) 0.000 6.981 ( 0.000 0.000 0.000) 0.000 6.981 ( 0.000 0.000 0.000) 0.000 7.708 ( 0.000 0.000 0.000) 0.000 7.708 ( 0.000 0.000 0.000) 0.000 7.894 ( 0.000 0.000 0.000) 0.000 7.925 ( 0.000 0.000 0.000) 0.000 8.474 ( 0.000 0.000 0.000) 0.000 8.474 ( 0.000 0.000 0.000) 0.000 8.601 ( 0.000 0.000 0.000) 0.000 8.632 ( 0.000 0.000 0.000) 0.000 8.632 ( 0.000 0.000 0.000) 0.000 8.710 ( 0.000 0.000 0.000) 0.000 8.964 ( 0.000 0.000 0.000) 0.000 8.964 ( 0.000 0.000 0.000) 0.000 9.035 ( 0.000 0.000 0.000) 0.000 9.074 ( 0.000 0.000 0.000) 0.000 9.074 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 9.589 ( 0.000 0.000 0.000) 0.000 10.078 ( 0.000 0.000 0.000) 0.000 10.078 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 10.490 ( 0.000 0.000 0.000) 0.000 10.517 ( 0.000 0.000 0.000) 0.000 10.517 ( 0.000 0.000 0.000) 0.000 10.618 ( 0.000 0.000 0.000) 0.000 10.618 ( 0.000 0.000 0.000) 0.000 11.235 ( 0.000 0.000 0.000) 0.000 12.654 ( 0.000 0.000 0.000) 0.000 12.654 ( 0.000 0.000 0.000) 0.000 12.910 ( 0.000 0.000 0.000) 0.000 13.046 ( 0.000 0.000 0.000) 0.000 13.046 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/55) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 19.620 11.328 0.688) 22.666 0.532 ( 22.396 12.931 1.371) 25.897 0.728 ( 14.201 8.199 -0.350) 16.401 1.063 ( 40.793 23.552 2.007) 47.147 1.150 ( 16.981 9.804 -2.795) 19.806 2.231 ( 0.601 0.347 -0.912) 1.146 2.360 ( 9.069 5.236 1.028) 10.522 2.579 ( -5.778 -3.336 0.022) 6.672 2.921 ( -8.878 -5.126 0.481) 10.263 2.961 ( 7.666 4.426 -3.418) 9.489 3.230 ( -7.410 -4.278 -0.166) 8.558 3.336 ( 8.797 5.079 2.267) 10.408 3.417 ( 1.886 1.089 3.014) 3.718 3.562 ( -11.682 -6.745 0.422) 13.496 3.821 ( 3.581 2.068 0.626) 4.182 3.921 ( -6.979 -4.029 0.071) 8.059 4.077 ( -3.990 -2.304 -1.998) 5.022 4.177 ( 0.393 0.227 0.151) 0.479 4.574 ( -4.884 -2.820 0.644) 5.677 4.684 ( 1.035 0.597 -4.818) 4.964 4.836 ( 5.617 3.243 4.916) 8.139 4.846 ( 4.718 2.724 -4.288) 6.933 4.994 ( -1.538 -0.888 0.422) 1.826 5.136 ( -9.550 -5.514 -0.213) 11.029 5.272 ( -0.863 -0.498 -4.536) 4.645 5.482 ( -2.346 -1.354 0.496) 2.754 5.534 ( -1.178 -0.680 11.602) 11.682 5.595 ( -1.768 -1.021 -6.088) 6.422 5.610 ( -9.291 -5.364 1.845) 10.885 5.785 ( -2.285 -1.319 0.239) 2.650 5.859 ( 1.032 0.596 0.613) 1.340 5.970 ( 3.133 1.809 0.003) 3.618 6.037 ( 3.386 1.955 0.742) 3.980 6.237 ( -7.416 -4.281 -2.575) 8.942 6.372 ( 0.689 0.398 -0.838) 1.156 6.545 ( -0.267 -0.154 1.387) 1.421 6.581 ( 0.406 0.234 -2.888) 2.926 6.663 ( 12.304 7.104 1.153) 14.254 6.739 ( 5.033 2.906 3.955) 7.030 7.041 ( 5.777 3.335 -2.707) 7.199 7.651 ( 2.136 1.233 2.761) 3.702 7.714 ( 0.512 0.296 -3.043) 3.100 7.845 ( -6.124 -3.536 -0.593) 7.097 7.924 ( 1.980 1.143 -0.324) 2.309 8.457 ( -1.870 -1.080 2.560) 3.349 8.458 ( -2.502 -1.444 -6.580) 7.186 8.556 ( -3.492 -2.016 0.454) 4.058 8.614 ( -1.457 -0.841 3.485) 3.870 8.641 ( 1.289 0.744 2.052) 2.535 8.728 ( 2.617 1.511 -1.511) 3.379 8.924 ( -2.075 -1.198 6.987) 7.386 8.927 ( -2.353 -1.358 -2.968) 4.024 9.067 ( 2.177 1.257 -4.546) 5.194 9.122 ( 3.098 1.789 -0.401) 3.600 9.144 ( 1.521 0.878 0.395) 1.801 9.146 ( 4.648 2.684 1.057) 5.470 9.534 ( -4.412 -2.547 0.072) 5.095 9.563 ( 0.219 0.126 -0.187) 0.315 10.022 ( -4.412 -2.547 -1.498) 5.311 10.293 ( -6.067 -3.503 -3.122) 7.670 10.345 ( -5.358 -3.094 6.010) 8.626 10.529 ( -1.820 -1.051 6.140) 6.490 10.585 ( 0.437 0.252 -7.456) 7.473 10.730 ( 7.448 4.300 3.308) 9.215 10.750 ( 9.120 5.265 -3.797) 11.194 11.240 ( 0.445 0.257 0.083) 0.520 12.624 ( -2.756 -1.591 -0.133) 3.185 12.650 ( 0.248 0.143 0.085) 0.298 12.919 ( 1.172 0.677 -0.033) 1.354 13.077 ( 2.284 1.319 -0.199) 2.645 13.084 ( 2.929 1.691 0.205) 3.389 13.433 ( -4.104 -2.369 0.298) 4.748 ======================= Grid point 2 (3/55) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 18.674 10.782 0.659) 21.573 1.044 ( 21.581 12.460 2.033) 25.003 1.116 ( 17.148 9.901 -1.177) 19.836 1.478 ( 13.417 7.747 0.724) 15.510 2.006 ( 29.626 17.104 -1.562) 34.244 2.227 ( 1.388 0.801 -3.049) 3.445 2.346 ( -5.111 -2.951 2.126) 6.273 2.692 ( 10.142 5.856 -2.938) 12.074 2.777 ( -3.029 -1.749 0.490) 3.532 2.955 ( -10.052 -5.803 3.291) 12.064 3.124 ( -4.084 -2.358 -6.994) 8.435 3.335 ( 0.039 0.023 5.481) 5.482 3.534 ( 7.770 4.486 2.081) 9.210 3.535 ( 5.813 3.356 4.496) 8.079 3.691 ( -10.562 -6.098 1.683) 12.311 3.914 ( 4.054 2.341 -2.406) 5.263 4.001 ( -2.235 -1.290 -1.964) 3.243 4.107 ( -5.441 -3.141 1.413) 6.440 4.470 ( -5.287 -3.053 -0.832) 6.162 4.627 ( -10.914 -6.301 -4.840) 13.500 4.768 ( -8.137 -4.698 0.001) 9.395 4.838 ( -5.953 -3.437 0.642) 6.904 4.923 ( 1.071 0.618 -3.617) 3.822 5.124 ( 8.347 4.819 3.711) 10.328 5.253 ( 0.688 0.397 -3.310) 3.404 5.439 ( -1.627 -0.940 0.032) 1.880 5.509 ( -4.364 -2.520 -6.394) 8.141 5.572 ( 3.741 2.160 1.645) 4.622 5.576 ( 2.960 1.709 8.373) 9.044 5.765 ( 1.211 0.699 3.384) 3.661 5.876 ( 0.131 0.076 2.241) 2.246 5.972 ( -8.296 -4.789 5.367) 10.980 6.005 ( -0.083 -0.048 -2.146) 2.148 6.200 ( 3.167 1.828 -7.304) 8.168 6.399 ( 1.607 0.928 -0.024) 1.856 6.496 ( -4.000 -2.309 -4.661) 6.561 6.579 ( 0.655 0.378 1.730) 1.888 6.847 ( 3.409 1.968 4.652) 6.094 6.864 ( 4.545 2.624 0.949) 5.333 7.277 ( 13.034 7.525 -2.243) 15.216 7.652 ( -8.120 -4.688 8.256) 12.494 7.734 ( 1.521 0.878 -5.626) 5.894 7.739 ( 3.238 1.869 -4.039) 5.504 7.961 ( 0.967 0.558 -1.374) 1.771 8.366 ( -4.366 -2.521 -10.794) 11.913 8.381 ( -4.277 -2.469 4.572) 6.730 8.456 ( -4.828 -2.787 1.896) 5.889 8.559 ( -2.924 -1.688 5.514) 6.465 8.668 ( -0.821 -0.474 0.549) 1.096 8.833 ( 4.720 2.725 1.482) 5.648 8.887 ( -0.616 -0.356 0.852) 1.110 8.905 ( 2.155 1.244 -0.697) 2.584 9.109 ( 0.687 0.397 -7.751) 7.791 9.151 ( 0.572 0.330 10.425) 10.446 9.210 ( -0.379 -0.219 0.969) 1.063 9.249 ( 6.751 3.898 -3.666) 8.615 9.405 ( -5.946 -3.433 -0.826) 6.915 9.639 ( 6.620 3.822 0.188) 7.647 9.910 ( -4.048 -2.337 -3.916) 6.098 10.200 ( -1.950 -1.126 -1.255) 2.578 10.253 ( -2.730 -1.576 6.787) 7.484 10.446 ( -5.061 -2.922 1.745) 6.099 10.571 ( -1.629 -0.940 -4.164) 4.569 10.883 ( 5.224 3.016 1.061) 6.125 10.951 ( 7.336 4.236 -1.952) 8.693 11.256 ( 0.925 0.534 0.517) 1.186 12.522 ( -5.678 -3.278 -0.105) 6.557 12.680 ( 2.539 1.466 -0.091) 2.933 12.968 ( 2.721 1.571 -0.112) 3.144 13.130 ( 1.695 0.979 -0.378) 1.994 13.165 ( 3.602 2.080 0.259) 4.168 13.303 ( -6.498 -3.752 0.692) 7.535 ======================= Grid point 3 (4/55) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 17.338 10.010 0.658) 20.032 1.395 ( 6.836 3.947 1.214) 7.986 1.591 ( 23.436 13.531 0.668) 27.070 1.688 ( 3.932 2.270 -0.029) 4.540 2.017 ( -9.051 -5.225 -1.129) 10.512 2.332 ( 3.564 2.058 -3.099) 5.151 2.451 ( -5.427 -3.133 -1.622) 6.473 2.751 ( 8.593 4.961 0.377) 9.930 2.764 ( -10.025 -5.788 2.193) 11.782 2.947 ( 1.520 0.878 -3.001) 3.477 3.121 ( 19.289 11.136 1.839) 22.348 3.279 ( -9.867 -5.697 -1.620) 11.509 3.485 ( -7.269 -4.197 3.903) 9.257 3.630 ( 0.828 0.478 4.414) 4.517 3.701 ( 4.221 2.437 2.335) 5.404 3.996 ( 2.314 1.336 -5.262) 5.902 4.023 ( 0.505 0.292 5.063) 5.097 4.035 ( 4.122 2.380 -1.217) 4.912 4.287 ( -9.625 -5.557 -3.103) 11.539 4.354 ( -5.762 -3.327 -1.160) 6.754 4.573 ( -5.404 -3.120 -2.969) 6.910 4.882 ( 5.100 2.945 -0.408) 5.903 4.903 ( -2.145 -1.239 -1.532) 2.913 5.247 ( -2.649 -1.530 -0.839) 3.172 5.248 ( -2.589 -1.495 5.818) 6.541 5.409 ( 2.254 1.302 -3.201) 4.125 5.473 ( 1.461 0.844 -5.492) 5.745 5.607 ( -0.820 -0.474 4.557) 4.654 5.681 ( 4.564 2.635 1.259) 5.419 5.779 ( -3.150 -1.819 3.119) 4.792 5.865 ( -0.856 -0.494 3.586) 3.719 5.869 ( 3.906 2.255 5.861) 7.395 5.974 ( -2.299 -1.327 -3.691) 4.546 6.242 ( -0.053 -0.030 -6.368) 6.368 6.368 ( -6.141 -3.545 -6.607) 9.691 6.443 ( 1.908 1.102 0.715) 2.316 6.636 ( 3.400 1.963 6.448) 7.549 6.915 ( 3.511 2.027 -0.591) 4.097 6.921 ( 0.994 0.574 -0.064) 1.149 7.426 ( -10.126 -5.846 4.149) 12.407 7.523 ( 5.800 3.349 -0.499) 6.716 7.833 ( 8.191 4.729 -6.734) 11.610 7.833 ( 3.637 2.100 1.159) 4.357 7.977 ( 0.596 0.344 -1.562) 1.707 8.268 ( -5.851 -3.378 4.016) 7.859 8.282 ( -2.566 -1.481 -8.857) 9.339 8.344 ( -4.106 -2.371 3.598) 5.952 8.497 ( -2.068 -1.194 3.163) 3.964 8.595 ( -3.861 -2.229 -1.038) 4.577 8.835 ( -1.508 -0.871 5.210) 5.493 8.968 ( 4.053 2.340 -5.907) 7.536 9.010 ( 4.460 2.575 1.984) 5.519 9.101 ( -0.830 -0.479 -1.840) 2.075 9.160 ( -2.632 -1.520 1.391) 3.343 9.165 ( 0.417 0.241 6.367) 6.385 9.300 ( -1.883 -1.087 -2.014) 2.964 9.437 ( 8.412 4.856 -2.450) 10.017 9.708 ( -3.216 -1.857 -0.100) 3.715 9.952 ( 8.195 4.731 -5.474) 10.932 10.177 ( -0.993 -0.573 2.126) 2.415 10.213 ( -0.651 -0.376 7.191) 7.230 10.311 ( -5.373 -3.102 -1.811) 6.463 10.511 ( -3.258 -1.881 -2.583) 4.563 10.968 ( 2.099 1.212 0.360) 2.450 11.077 ( 3.407 1.967 -1.345) 4.158 11.281 ( 1.094 0.631 0.795) 1.492 12.384 ( -5.331 -3.078 -0.062) 6.156 12.769 ( 4.911 2.835 -0.353) 5.681 13.029 ( 2.154 1.244 -0.096) 2.489 13.098 ( -5.834 -3.368 -0.101) 6.737 13.197 ( -0.722 -0.417 0.581) 1.017 13.238 ( 2.397 1.384 0.166) 2.773 ======================= Grid point 4 (5/55) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 0.000 0.000 -0.000) 0.000 1.678 ( -0.000 -0.000 0.000) 0.000 1.699 ( 0.000 0.000 -0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 2.045 ( -0.000 -0.000 -0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 -0.000) 0.000 2.695 ( 0.000 0.000 -0.000) 0.000 2.886 ( 0.000 0.000 -0.000) 0.000 2.973 ( 0.000 0.000 -0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 -0.000) 0.000 3.434 ( -0.000 -0.000 -0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 -0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 -0.000) 0.000 4.161 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 5.028 ( -0.000 -0.000 0.000) 0.000 5.088 ( 0.000 0.000 -0.000) 0.000 5.195 ( 0.000 0.000 -0.000) 0.000 5.470 ( 0.000 0.000 -0.000) 0.000 5.502 ( 0.000 0.000 -0.000) 0.000 5.582 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 -0.000) 0.000 5.750 ( 0.000 0.000 -0.000) 0.000 5.848 ( -0.000 -0.000 0.000) 0.000 5.934 ( 0.000 0.000 -0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 -0.000) 0.000 6.289 ( 0.000 0.000 0.000) 0.000 6.470 ( 0.000 0.000 -0.000) 0.000 6.681 ( 0.000 0.000 -0.000) 0.000 6.929 ( 0.000 0.000 -0.000) 0.000 7.000 ( 0.000 0.000 -0.000) 0.000 7.259 ( 0.000 0.000 0.000) 0.000 7.575 ( 0.000 0.000 0.000) 0.000 7.880 ( 0.000 0.000 0.000) 0.000 7.984 ( 0.000 0.000 0.000) 0.000 8.044 ( -0.000 -0.000 0.000) 0.000 8.105 ( 0.000 0.000 -0.000) 0.000 8.251 ( 0.000 0.000 -0.000) 0.000 8.295 ( 0.000 0.000 0.000) 0.000 8.472 ( 0.000 0.000 0.000) 0.000 8.543 ( 0.000 0.000 -0.000) 0.000 8.814 ( 0.000 0.000 0.000) 0.000 9.020 ( 0.000 0.000 -0.000) 0.000 9.055 ( 0.000 0.000 0.000) 0.000 9.087 ( 0.000 0.000 -0.000) 0.000 9.123 ( 0.000 0.000 -0.000) 0.000 9.169 ( 0.000 0.000 0.000) 0.000 9.309 ( 0.000 0.000 0.000) 0.000 9.561 ( 0.000 0.000 -0.000) 0.000 9.639 ( 0.000 0.000 0.000) 0.000 10.082 ( 0.000 0.000 0.000) 0.000 10.140 ( 0.000 0.000 0.000) 0.000 10.212 ( 0.000 0.000 -0.000) 0.000 10.254 ( 0.000 0.000 -0.000) 0.000 10.456 ( 0.000 0.000 -0.000) 0.000 10.990 ( 0.000 0.000 0.000) 0.000 11.115 ( 0.000 0.000 -0.000) 0.000 11.296 ( 0.000 0.000 -0.000) 0.000 12.314 ( 0.000 0.000 0.000) 0.000 12.869 ( -0.000 -0.000 0.000) 0.000 12.979 ( 0.000 0.000 -0.000) 0.000 13.056 ( 0.000 0.000 0.000) 0.000 13.196 ( 0.000 0.000 0.000) 0.000 13.268 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 10 (6/55) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 10.830 18.757 0.000) 21.659 0.846 ( 8.844 15.318 0.000) 17.687 1.011 ( 10.796 18.699 0.000) 21.592 1.413 ( 9.480 16.420 0.000) 18.960 1.789 ( 21.425 37.109 0.000) 42.850 2.140 ( -0.020 -0.035 0.000) 0.040 2.405 ( -3.413 -5.912 0.000) 6.826 2.643 ( 0.361 0.625 0.000) 0.721 2.854 ( -2.506 -4.340 0.000) 5.012 3.039 ( -1.632 -2.827 0.000) 3.264 3.128 ( 4.084 7.073 0.000) 8.167 3.327 ( 2.792 4.837 0.000) 5.585 3.401 ( -4.218 -7.306 0.000) 8.436 3.614 ( 3.762 6.515 0.000) 7.523 3.809 ( 0.862 1.493 0.000) 1.725 3.834 ( -4.267 -7.391 0.000) 8.534 4.053 ( -0.195 -0.338 0.000) 0.390 4.082 ( -4.053 -7.020 0.000) 8.106 4.474 ( -3.590 -6.217 0.000) 7.179 4.673 ( -4.986 -8.636 0.000) 9.972 4.853 ( -0.021 -0.036 0.000) 0.042 4.894 ( -1.073 -1.859 0.000) 2.146 4.937 ( -3.146 -5.449 0.000) 6.292 5.068 ( 3.932 6.811 0.000) 7.864 5.214 ( -2.931 -5.077 0.000) 5.862 5.472 ( -0.853 -1.477 0.000) 1.706 5.526 ( 0.549 0.952 0.000) 1.099 5.535 ( -1.677 -2.905 0.000) 3.354 5.571 ( 0.687 1.190 0.000) 1.375 5.708 ( -0.349 -0.604 0.000) 0.697 5.903 ( 1.686 2.921 0.000) 3.373 6.040 ( 0.351 0.608 0.000) 0.702 6.070 ( -0.081 -0.140 0.000) 0.162 6.160 ( -2.261 -3.917 0.000) 4.523 6.282 ( -1.929 -3.341 0.000) 3.857 6.519 ( -1.129 -1.955 0.000) 2.258 6.637 ( 1.249 2.164 0.000) 2.499 6.729 ( 2.083 3.608 0.000) 4.166 7.023 ( 9.077 15.722 0.000) 18.154 7.107 ( 2.965 5.136 0.000) 5.931 7.706 ( -5.039 -8.727 0.000) 10.077 7.707 ( 2.306 3.995 0.000) 4.613 7.725 ( 0.273 0.473 0.000) 0.546 7.967 ( 1.061 1.838 0.000) 2.123 8.396 ( -2.401 -4.159 0.000) 4.802 8.408 ( -2.324 -4.025 0.000) 4.647 8.483 ( -2.754 -4.770 0.000) 5.508 8.540 ( -2.714 -4.701 0.000) 5.428 8.711 ( 2.275 3.941 0.000) 4.550 8.789 ( 2.157 3.735 0.000) 4.313 8.863 ( -0.534 -0.924 0.000) 1.067 8.955 ( 0.580 1.005 0.000) 1.160 9.100 ( 0.921 1.594 0.000) 1.841 9.117 ( -1.336 -2.314 0.000) 2.672 9.199 ( 3.120 5.404 0.000) 6.240 9.206 ( 0.703 1.218 0.000) 1.407 9.444 ( -3.399 -5.888 0.000) 6.798 9.604 ( 3.060 5.300 0.000) 6.119 9.958 ( -1.895 -3.283 0.000) 3.791 10.183 ( -2.656 -4.600 0.000) 5.312 10.292 ( -1.351 -2.340 0.000) 2.702 10.443 ( -3.218 -5.574 0.000) 6.436 10.628 ( 0.919 1.592 0.000) 1.838 10.864 ( 3.922 6.794 0.000) 7.845 10.887 ( 4.414 7.646 0.000) 8.829 11.249 ( 0.318 0.551 0.000) 0.637 12.598 ( -1.110 -1.922 0.000) 2.219 12.622 ( -0.929 -1.609 0.000) 1.858 12.951 ( 1.381 2.393 0.000) 2.763 13.123 ( 1.521 2.635 0.000) 3.043 13.139 ( 1.957 3.389 0.000) 3.913 13.338 ( -3.842 -6.655 0.000) 7.685 ======================= Grid point 11 (7/55) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 18.725 0.711 -0.264) 18.740 1.184 ( 13.937 14.075 0.741) 19.821 1.384 ( 7.965 16.553 0.644) 18.381 1.706 ( 5.965 11.327 0.054) 12.802 2.116 ( 3.430 -9.120 -0.721) 9.771 2.167 ( -3.016 5.687 -0.169) 6.439 2.565 ( 2.767 -16.292 -0.510) 16.534 2.657 ( 2.138 -0.415 -0.360) 2.208 2.672 ( 1.934 19.752 -2.518) 20.006 2.942 ( 9.610 -2.639 2.518) 10.279 3.159 ( -12.404 3.541 -2.258) 13.096 3.425 ( -2.500 7.056 0.749) 7.523 3.554 ( -1.184 -2.694 5.514) 6.250 3.615 ( -2.091 2.940 -0.048) 3.608 3.668 ( 3.072 3.521 1.434) 4.888 3.926 ( 4.732 2.021 -1.115) 5.264 3.977 ( 3.688 -1.953 -2.556) 4.894 4.079 ( -0.762 4.613 3.273) 5.707 4.255 ( -5.377 -15.083 -2.965) 16.285 4.509 ( -6.952 -4.277 -1.283) 8.263 4.659 ( -6.964 -4.476 -1.006) 8.339 4.793 ( -3.145 -5.141 -0.653) 6.062 5.023 ( -0.493 8.763 -1.222) 8.861 5.120 ( 1.937 -7.086 1.510) 7.499 5.257 ( 6.884 3.860 1.025) 7.959 5.436 ( 1.073 -3.017 -1.811) 3.679 5.483 ( -4.705 3.228 -1.513) 5.903 5.572 ( 2.743 -0.022 -1.733) 3.244 5.639 ( 2.832 2.426 5.631) 6.754 5.739 ( 3.842 -1.505 0.077) 4.127 5.903 ( -9.217 -2.153 4.749) 10.590 5.938 ( -3.916 3.857 2.277) 5.949 6.042 ( -0.474 0.413 -2.529) 2.606 6.170 ( 3.951 -4.150 -2.816) 6.385 6.250 ( 3.028 -7.968 -2.690) 8.939 6.477 ( -0.659 -1.698 -1.536) 2.383 6.646 ( -1.849 1.912 2.891) 3.928 6.825 ( 4.304 3.609 -0.473) 5.636 7.125 ( -6.204 13.767 1.328) 15.158 7.398 ( 13.485 5.523 -0.682) 14.588 7.509 ( -6.596 -8.192 1.998) 10.705 7.755 ( 3.018 1.245 -2.557) 4.147 7.802 ( 3.143 4.113 -0.072) 5.177 7.981 ( -0.108 0.196 -1.446) 1.464 8.304 ( -2.939 -3.902 -5.830) 7.606 8.310 ( -4.024 -4.436 1.962) 6.302 8.379 ( -3.609 -4.234 1.855) 5.864 8.442 ( -1.045 -7.341 2.567) 7.847 8.725 ( -5.278 3.850 -2.293) 6.924 8.823 ( 2.365 -1.881 7.274) 7.876 8.942 ( 0.557 3.987 -8.041) 8.992 8.973 ( 2.867 3.894 2.468) 5.429 9.080 ( 2.270 -5.897 1.679) 6.538 9.125 ( 0.209 0.299 1.558) 1.600 9.181 ( -1.589 -1.796 0.985) 2.592 9.297 ( -0.080 -3.035 -1.266) 3.289 9.370 ( 3.606 4.279 -1.067) 5.697 9.751 ( 2.271 5.731 0.275) 6.171 9.927 ( 0.774 4.830 -3.457) 5.990 10.127 ( 0.759 -4.637 1.787) 5.027 10.257 ( -1.941 1.004 4.316) 4.838 10.327 ( -2.597 -5.659 -2.401) 6.673 10.628 ( -4.062 3.865 -0.890) 5.677 10.967 ( 1.485 4.291 0.481) 4.566 11.032 ( 4.563 3.745 -1.144) 6.013 11.261 ( 0.890 -0.186 0.467) 1.022 12.495 ( -7.972 0.872 0.009) 8.020 12.658 ( 6.670 -3.495 -0.202) 7.533 12.998 ( 1.241 0.247 -0.048) 1.266 13.155 ( -2.128 0.310 -0.542) 2.218 13.195 ( -1.204 -4.018 0.758) 4.263 13.213 ( 1.725 1.590 0.135) 2.349 ======================= Grid point 12 (8/55) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 14.810 -14.017 -0.336) 20.394 1.543 ( 4.427 9.975 1.267) 10.987 1.578 ( 7.116 10.285 0.339) 12.511 1.815 ( -3.397 0.723 0.820) 3.569 2.049 ( 2.687 -0.284 -3.345) 4.300 2.248 ( -1.463 -9.536 2.831) 10.054 2.322 ( -2.353 2.915 -2.253) 4.372 2.657 ( 7.004 -8.747 -1.490) 11.305 2.809 ( 0.324 -2.139 2.321) 3.173 3.104 ( -4.956 11.299 -1.374) 12.414 3.246 ( -12.262 0.752 -0.098) 12.286 3.289 ( 10.462 7.865 -2.137) 13.262 3.408 ( -3.584 -3.692 2.766) 5.842 3.552 ( 2.167 -6.206 2.874) 7.174 3.795 ( -1.008 5.127 -1.140) 5.348 3.956 ( -2.508 -6.743 1.601) 7.371 4.006 ( 3.579 0.483 0.579) 3.657 4.158 ( -0.874 6.910 2.815) 7.512 4.212 ( -2.154 2.817 -5.446) 6.500 4.416 ( 2.808 6.838 0.420) 7.404 4.561 ( -4.486 1.952 -1.870) 5.238 4.733 ( 3.138 -8.616 -0.441) 9.181 5.078 ( 3.444 1.667 -0.324) 3.840 5.094 ( -1.939 1.536 0.051) 2.475 5.249 ( -8.323 -3.320 2.247) 9.238 5.444 ( 1.228 1.587 -2.008) 2.839 5.513 ( 2.271 3.253 -0.605) 4.013 5.599 ( -0.018 0.528 -0.894) 1.039 5.683 ( 0.006 -2.534 1.903) 3.169 5.749 ( 2.834 -1.795 3.665) 4.969 5.815 ( 1.704 -4.853 -1.658) 5.404 5.883 ( -4.165 2.228 2.200) 5.211 6.067 ( 1.917 3.178 2.837) 4.672 6.159 ( 0.767 -8.967 -2.524) 9.347 6.208 ( 0.138 -2.452 -5.628) 6.140 6.502 ( 4.199 0.176 0.166) 4.206 6.598 ( -2.476 -3.799 2.947) 5.408 6.965 ( 4.325 6.891 -1.820) 8.337 7.141 ( -6.987 12.607 0.364) 14.418 7.305 ( -6.771 -5.119 2.157) 8.758 7.578 ( 1.523 3.151 0.015) 3.500 7.861 ( 1.656 1.398 1.543) 2.660 7.919 ( 10.555 2.894 -5.134) 12.089 7.998 ( 1.526 0.975 -1.225) 2.186 8.159 ( -6.767 -7.484 4.415) 11.013 8.220 ( -0.574 -5.334 -4.655) 7.102 8.296 ( -1.446 -1.799 2.221) 3.204 8.376 ( 1.434 -5.785 0.694) 6.000 8.676 ( -5.110 6.048 -1.635) 8.085 8.810 ( -0.642 -1.466 4.298) 4.586 8.960 ( 2.219 -2.784 -4.171) 5.483 9.066 ( 1.858 -1.132 -1.475) 2.628 9.073 ( 2.481 -2.418 3.455) 4.893 9.100 ( -0.072 -2.615 0.594) 2.683 9.154 ( -2.088 1.889 1.138) 3.037 9.290 ( 2.322 0.645 -0.390) 2.442 9.518 ( 5.034 2.251 -1.068) 5.617 9.733 ( -5.384 3.919 -0.771) 6.704 10.064 ( 2.598 -1.840 -0.140) 3.187 10.088 ( 2.015 0.640 -0.630) 2.206 10.242 ( -1.315 2.450 4.404) 5.208 10.274 ( -1.252 0.634 -2.471) 2.841 10.582 ( -6.217 6.681 -0.586) 9.145 11.007 ( -0.350 2.163 0.111) 2.194 11.110 ( 1.265 1.461 -0.622) 2.030 11.274 ( 1.353 -1.446 0.415) 2.023 12.383 ( -5.806 3.067 0.010) 6.566 12.770 ( 9.020 -2.259 -0.372) 9.306 12.930 ( -2.761 -9.412 0.257) 9.812 13.108 ( -1.489 2.584 -0.009) 2.983 13.192 ( 0.335 -0.083 0.099) 0.359 13.261 ( 1.112 0.769 0.063) 1.353 ======================= Grid point 19 (9/55) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -0.435 -0.753 0.000) 0.869 1.502 ( 9.208 15.948 0.000) 18.416 1.681 ( 5.481 9.493 0.000) 10.961 1.873 ( 3.648 6.318 0.000) 7.295 1.941 ( -3.480 -6.027 0.000) 6.960 2.230 ( -7.534 -13.050 0.000) 15.069 2.366 ( 5.327 9.226 0.000) 10.653 2.574 ( -3.706 -6.419 0.000) 7.412 2.689 ( -2.574 -4.458 0.000) 5.148 3.247 ( 3.051 5.284 0.000) 6.102 3.269 ( 8.211 14.222 0.000) 16.422 3.344 ( -5.967 -10.335 0.000) 11.933 3.452 ( -0.486 -0.842 0.000) 0.972 3.494 ( -3.467 -6.006 0.000) 6.935 3.879 ( 2.514 4.354 0.000) 5.027 3.922 ( 0.219 0.379 0.000) 0.438 3.983 ( -5.036 -8.722 0.000) 10.071 4.138 ( 2.158 3.738 0.000) 4.316 4.262 ( 10.663 18.469 0.000) 21.326 4.409 ( -3.078 -5.331 0.000) 6.156 4.635 ( 0.979 1.696 0.000) 1.958 4.666 ( -3.325 -5.758 0.000) 6.649 5.003 ( -1.165 -2.018 0.000) 2.330 5.203 ( 3.950 6.841 0.000) 7.900 5.261 ( -2.239 -3.878 0.000) 4.478 5.448 ( 1.938 3.357 0.000) 3.877 5.538 ( 0.833 1.443 0.000) 1.667 5.588 ( 1.313 2.275 0.000) 2.626 5.662 ( -0.038 -0.065 0.000) 0.075 5.687 ( -2.485 -4.305 0.000) 4.971 5.851 ( -2.123 -3.677 0.000) 4.245 5.921 ( -4.006 -6.939 0.000) 8.012 5.969 ( -1.024 -1.773 0.000) 2.047 6.167 ( 1.819 3.151 0.000) 3.638 6.177 ( -0.556 -0.963 0.000) 1.112 6.435 ( -0.474 -0.820 0.000) 0.947 6.622 ( -2.246 -3.890 0.000) 4.492 6.964 ( 4.986 8.636 0.000) 9.972 7.294 ( 0.653 1.132 0.000) 1.307 7.359 ( -2.769 -4.797 0.000) 5.539 7.578 ( 6.430 11.137 0.000) 12.860 7.795 ( 2.006 3.475 0.000) 4.012 7.886 ( 2.054 3.557 0.000) 4.107 7.960 ( -0.601 -1.040 0.000) 1.201 8.180 ( -4.920 -8.522 0.000) 9.840 8.196 ( -3.988 -6.907 0.000) 7.976 8.315 ( -1.296 -2.245 0.000) 2.592 8.322 ( -1.809 -3.133 0.000) 3.618 8.764 ( -0.006 -0.011 0.000) 0.012 8.822 ( 0.918 1.590 0.000) 1.836 8.934 ( -2.948 -5.106 0.000) 5.895 8.960 ( -1.373 -2.379 0.000) 2.747 9.068 ( 1.457 2.524 0.000) 2.915 9.089 ( -1.409 -2.441 0.000) 2.819 9.223 ( 2.270 3.931 0.000) 4.539 9.242 ( 0.354 0.614 0.000) 0.708 9.475 ( 2.375 4.114 0.000) 4.751 9.820 ( 0.746 1.291 0.000) 1.491 10.011 ( -3.505 -6.071 0.000) 7.010 10.082 ( 4.588 7.947 0.000) 9.176 10.274 ( 0.311 0.539 0.000) 0.623 10.288 ( 0.832 1.441 0.000) 1.664 10.689 ( 1.186 2.054 0.000) 2.371 11.025 ( 0.793 1.373 0.000) 1.585 11.107 ( 2.007 3.477 0.000) 4.014 11.246 ( -0.689 -1.193 0.000) 1.377 12.551 ( 0.176 0.305 0.000) 0.352 12.573 ( 0.225 0.389 0.000) 0.449 12.904 ( -5.137 -8.898 0.000) 10.275 13.136 ( 0.533 0.923 0.000) 1.066 13.188 ( 0.157 0.271 0.000) 0.313 13.252 ( 0.928 1.607 0.000) 1.856 ======================= Grid point 20 (10/55) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 5.362 -9.287 -0.000) 10.724 1.745 ( -4.012 6.949 0.000) 8.024 1.763 ( -2.440 4.227 -0.000) 4.881 1.815 ( -1.561 2.704 0.000) 3.123 2.026 ( 2.905 -5.031 0.000) 5.810 2.027 ( 1.367 -2.367 -0.000) 2.733 2.456 ( -2.045 3.542 -0.000) 4.090 2.518 ( 2.718 -4.707 0.000) 5.435 2.653 ( 4.348 -7.531 0.000) 8.696 3.154 ( 0.087 -0.151 -0.000) 0.175 3.269 ( 4.094 -7.091 -0.000) 8.188 3.345 ( -3.510 6.080 -0.000) 7.020 3.463 ( -0.079 0.137 -0.000) 0.158 3.590 ( -6.115 10.592 0.000) 12.230 3.835 ( -0.237 0.411 -0.000) 0.475 3.890 ( 0.253 -0.437 0.000) 0.505 3.975 ( 2.592 -4.490 0.000) 5.185 4.183 ( -1.165 2.018 -0.000) 2.330 4.313 ( 0.219 -0.380 -0.000) 0.438 4.560 ( -1.085 1.879 0.000) 2.170 4.591 ( -1.524 2.640 -0.000) 3.048 4.634 ( -0.138 0.238 0.000) 0.275 5.036 ( -0.746 1.292 0.000) 1.492 5.159 ( 1.715 -2.970 -0.000) 3.429 5.286 ( -4.945 8.566 0.000) 9.891 5.476 ( 0.565 -0.979 -0.000) 1.130 5.578 ( -1.337 2.316 -0.000) 2.675 5.584 ( 0.754 -1.306 0.000) 1.508 5.644 ( 0.924 -1.601 0.000) 1.849 5.683 ( 1.565 -2.710 -0.000) 3.130 5.741 ( -0.327 0.566 0.000) 0.653 5.881 ( 6.465 -11.198 0.000) 12.930 5.940 ( -1.196 2.071 -0.000) 2.392 6.165 ( 0.767 -1.328 -0.000) 1.533 6.209 ( -2.207 3.823 0.000) 4.415 6.471 ( 0.902 -1.562 0.000) 1.804 6.532 ( 1.562 -2.705 0.000) 3.124 7.101 ( -3.077 5.329 0.000) 6.154 7.230 ( 1.446 -2.505 -0.000) 2.893 7.339 ( -2.833 4.908 0.000) 5.667 7.700 ( -5.327 9.227 0.000) 10.654 7.909 ( -1.405 2.434 -0.000) 2.811 7.922 ( 2.579 -4.468 -0.000) 5.159 7.989 ( 2.304 -3.990 -0.000) 4.607 8.006 ( 0.951 -1.647 0.000) 1.902 8.084 ( 3.586 -6.212 0.000) 7.173 8.284 ( -0.237 0.410 0.000) 0.473 8.305 ( 1.047 -1.813 0.000) 2.094 8.786 ( 0.173 -0.299 -0.000) 0.346 8.798 ( -3.191 5.527 -0.000) 6.382 8.897 ( 1.547 -2.680 0.000) 3.094 8.929 ( 3.649 -6.321 -0.000) 7.298 9.064 ( 0.408 -0.707 -0.000) 0.816 9.074 ( 0.547 -0.947 0.000) 1.093 9.248 ( -3.257 5.642 0.000) 6.515 9.308 ( -0.033 0.058 -0.000) 0.067 9.511 ( 1.282 -2.220 0.000) 2.564 9.826 ( -2.580 4.469 0.000) 5.161 9.939 ( 2.935 -5.083 -0.000) 5.869 10.172 ( -1.419 2.458 0.000) 2.838 10.298 ( -0.711 1.231 -0.000) 1.422 10.299 ( -1.095 1.897 0.000) 2.191 10.711 ( -2.531 4.384 -0.000) 5.062 11.036 ( -0.310 0.538 -0.000) 0.621 11.150 ( -1.482 2.567 0.000) 2.964 11.227 ( 1.618 -2.802 0.000) 3.236 12.503 ( -4.911 8.506 -0.000) 9.822 12.708 ( 4.396 -7.615 0.000) 8.793 12.718 ( 3.328 -5.764 -0.000) 6.656 13.154 ( -1.000 1.731 -0.000) 1.999 13.186 ( 0.344 -0.597 0.000) 0.689 13.270 ( -0.109 0.188 0.000) 0.217 ======================= Grid point 73 (11/55) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.000 -0.000 22.880) 22.880 0.453 ( 0.000 0.000 22.880) 22.880 0.815 ( 0.000 0.000 21.574) 21.574 1.044 ( 0.000 -0.000 7.186) 7.186 1.115 ( 0.000 0.000 55.584) 55.584 2.160 ( 0.000 -0.000 -6.241) 6.241 2.160 ( 0.000 0.000 -6.241) 6.241 2.708 ( 0.000 -0.000 2.951) 2.951 2.945 ( 0.000 -0.000 6.000) 6.000 2.945 ( -0.000 0.000 6.000) 6.000 3.203 ( 0.000 -0.000 0.242) 0.242 3.203 ( 0.000 0.000 0.242) 0.242 3.449 ( 0.000 0.000 -3.011) 3.011 3.747 ( 0.000 -0.000 1.832) 1.832 3.747 ( -0.000 0.000 1.832) 1.832 3.964 ( 0.000 -0.000 -1.897) 1.897 4.148 ( -0.000 -0.000 0.056) 0.056 4.148 ( 0.000 -0.000 0.056) 0.056 4.574 ( 0.000 -0.000 -4.529) 4.529 4.574 ( 0.000 0.000 -4.529) 4.529 4.861 ( -0.000 -0.000 6.558) 6.558 4.861 ( 0.000 0.000 6.558) 6.558 5.023 ( 0.000 -0.000 4.433) 4.433 5.091 ( 0.000 0.000 -0.595) 0.595 5.295 ( 0.000 0.000 3.546) 3.546 5.487 ( 0.000 -0.000 -5.562) 5.562 5.487 ( 0.000 -0.000 -5.562) 5.562 5.695 ( 0.000 -0.000 -5.308) 5.308 5.695 ( -0.000 0.000 -5.308) 5.308 5.820 ( 0.000 -0.000 -9.072) 9.072 5.947 ( 0.000 -0.000 -5.361) 5.361 5.962 ( -0.000 0.000 7.104) 7.104 5.962 ( 0.000 0.000 7.104) 7.104 6.357 ( 0.000 -0.000 -1.076) 1.076 6.357 ( 0.000 0.000 -1.076) 1.076 6.449 ( 0.000 0.000 -0.273) 0.273 6.489 ( 0.000 -0.000 -5.226) 5.226 6.564 ( 0.000 0.000 -8.762) 8.762 6.979 ( 0.000 0.000 -0.094) 0.094 6.979 ( 0.000 0.000 -0.094) 0.094 7.164 ( -0.000 0.000 3.648) 3.648 7.591 ( 0.000 -0.000 -10.757) 10.757 7.591 ( -0.000 0.000 -10.757) 10.757 7.842 ( 0.000 0.000 -5.144) 5.144 8.442 ( 0.000 -0.000 -2.981) 2.981 8.442 ( 0.000 -0.000 -2.981) 2.981 8.589 ( 0.000 -0.000 -3.777) 3.777 8.589 ( 0.000 0.000 -3.777) 3.777 8.629 ( 0.000 0.000 7.795) 7.795 8.663 ( 0.000 0.000 6.034) 6.034 8.740 ( 0.000 -0.000 3.082) 3.082 8.975 ( -0.000 0.000 1.999) 1.999 8.975 ( -0.000 0.000 1.999) 1.999 9.124 ( 0.000 0.000 3.348) 3.348 9.124 ( 0.000 0.000 3.348) 3.348 9.535 ( 0.000 0.000 -3.424) 3.424 9.608 ( 0.000 -0.000 2.146) 2.146 10.075 ( -0.000 -0.000 -0.238) 0.238 10.075 ( 0.000 0.000 -0.238) 0.238 10.329 ( 0.000 -0.000 -7.814) 7.814 10.329 ( 0.000 0.000 -7.814) 7.814 10.661 ( 0.000 -0.000 12.449) 12.449 10.661 ( 0.000 0.000 12.449) 12.449 10.861 ( 0.000 0.000 16.855) 16.855 10.861 ( 0.000 0.000 16.855) 16.855 11.118 ( 0.000 0.000 -11.573) 11.573 12.605 ( 0.000 -0.000 -4.728) 4.728 12.605 ( 0.000 0.000 -4.728) 4.728 12.964 ( 0.000 -0.000 5.300) 5.300 12.982 ( 0.000 -0.000 -6.425) 6.425 12.982 ( 0.000 -0.000 -6.425) 6.425 13.520 ( 0.000 0.000 -0.869) 0.869 ======================= Grid point 74 (12/55) ======================= q-point: ( 0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 17.546 10.130 14.884) 25.140 0.931 ( 9.172 5.295 17.427) 20.393 1.015 ( 25.594 14.777 18.110) 34.661 1.195 ( 10.790 6.229 13.365) 18.271 1.322 ( 22.822 13.176 32.016) 41.467 2.144 ( 0.312 0.180 -6.768) 6.777 2.348 ( 13.619 7.863 -3.130) 16.034 2.612 ( -7.004 -4.044 3.385) 8.768 2.926 ( 1.800 1.039 0.437) 2.124 2.954 ( -4.979 -2.875 4.379) 7.228 3.201 ( -3.933 -2.270 -1.902) 4.923 3.370 ( 9.053 5.227 1.412) 10.548 3.426 ( 3.715 2.145 -0.559) 4.326 3.621 ( -7.504 -4.332 5.066) 10.037 3.805 ( 3.390 1.957 -1.520) 4.199 3.918 ( -5.631 -3.251 -0.532) 6.524 4.032 ( -5.026 -2.902 -2.461) 6.304 4.199 ( -0.135 -0.078 1.904) 1.911 4.545 ( -1.892 -1.092 -3.204) 3.878 4.587 ( 0.630 0.364 -3.729) 3.799 4.827 ( -0.932 -0.538 2.252) 2.496 4.937 ( 2.797 1.615 4.108) 5.226 5.024 ( -1.807 -1.043 1.863) 2.797 5.084 ( -1.721 -0.994 -7.463) 7.723 5.144 ( -11.269 -6.506 1.062) 13.056 5.404 ( -3.871 -2.235 -7.614) 8.829 5.472 ( 0.724 0.418 -0.957) 1.270 5.563 ( -7.864 -4.540 -5.102) 10.416 5.584 ( -3.870 -2.234 -5.312) 6.942 5.899 ( 2.751 1.588 -3.631) 4.824 5.925 ( 1.502 0.867 4.703) 5.013 5.956 ( 0.283 0.164 4.197) 4.209 6.008 ( -0.609 -0.352 -4.955) 5.005 6.255 ( -7.179 -4.145 2.723) 8.726 6.347 ( 0.853 0.493 -1.599) 1.878 6.479 ( -1.177 -0.680 -7.346) 7.470 6.555 ( 1.643 0.949 -0.173) 1.905 6.682 ( 13.642 7.876 0.794) 15.772 6.918 ( 3.657 2.111 10.263) 11.098 6.976 ( 3.148 1.817 -3.688) 5.178 7.439 ( 5.398 3.117 -13.996) 15.321 7.558 ( -0.804 -0.464 -11.482) 11.520 7.811 ( 10.054 5.805 -7.568) 13.858 7.876 ( 2.123 1.226 -4.452) 5.082 8.263 ( -9.392 -5.423 -3.115) 11.284 8.465 ( 0.396 0.229 -1.888) 1.942 8.558 ( 0.774 0.447 -6.532) 6.593 8.599 ( -2.821 -1.629 0.266) 3.269 8.633 ( 0.139 0.080 0.949) 0.963 8.720 ( -1.084 -0.626 2.936) 3.191 8.773 ( 6.091 3.517 -0.415) 7.046 8.938 ( -0.437 -0.252 3.986) 4.018 9.037 ( 2.716 1.568 4.858) 5.783 9.141 ( 2.876 1.660 2.194) 3.980 9.178 ( 2.901 1.675 1.391) 3.627 9.487 ( -4.151 -2.397 -4.229) 6.392 9.601 ( 0.566 0.327 3.861) 3.916 9.749 ( -16.386 -9.460 17.139) 25.529 10.009 ( -4.605 -2.659 0.520) 5.343 10.194 ( -4.530 -2.615 -5.989) 7.952 10.384 ( 0.160 0.092 -4.082) 4.086 10.576 ( -1.928 -1.113 10.266) 10.505 10.699 ( -3.218 -1.858 10.786) 11.408 10.887 ( 5.964 3.443 14.061) 15.657 10.941 ( 4.216 2.434 15.040) 15.808 11.209 ( 3.637 2.100 -5.806) 7.166 12.574 ( -2.643 -1.526 -4.659) 5.569 12.602 ( 0.073 0.042 -4.731) 4.732 12.940 ( 0.007 0.004 0.176) 0.176 13.010 ( 2.263 1.306 -6.458) 6.966 13.055 ( 3.931 2.270 -1.359) 4.738 13.433 ( -5.473 -3.160 -0.203) 6.323 ======================= Grid point 75 (13/55) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 19.999 11.547 9.360) 24.918 1.211 ( 13.807 7.972 10.229) 18.943 1.376 ( 12.475 7.203 35.381) 38.201 1.513 ( 12.713 7.340 3.083) 15.000 2.030 ( 22.921 13.234 3.914) 26.755 2.184 ( 7.787 4.496 -1.303) 9.086 2.419 ( -7.892 -4.556 3.983) 9.945 2.680 ( 12.041 6.952 1.881) 14.031 2.827 ( -5.579 -3.221 6.249) 8.975 2.985 ( -0.329 -0.190 -6.420) 6.431 3.016 ( -5.865 -3.386 2.438) 7.198 3.449 ( -1.740 -1.005 6.383) 6.692 3.568 ( 6.011 3.470 -0.858) 6.993 3.585 ( 4.048 2.337 3.128) 5.624 3.747 ( -6.020 -3.476 2.868) 7.520 3.879 ( 2.303 1.330 -1.553) 3.080 3.966 ( -0.810 -0.467 -1.576) 1.832 4.122 ( -4.251 -2.454 0.122) 4.910 4.489 ( -4.987 -2.879 2.376) 6.229 4.529 ( -7.668 -4.427 -4.782) 10.063 4.746 ( -13.194 -7.618 -1.734) 15.333 4.822 ( 0.303 0.175 -5.970) 5.980 4.874 ( -6.247 -3.607 2.763) 7.725 5.060 ( 1.485 0.857 -14.869) 14.968 5.137 ( 7.213 4.165 -2.987) 8.849 5.314 ( -4.604 -2.658 -8.771) 10.256 5.445 ( -2.812 -1.623 0.934) 3.378 5.555 ( 1.178 0.680 -4.493) 4.695 5.558 ( 4.199 2.424 -2.668) 5.534 5.908 ( -2.936 -1.695 2.595) 4.270 5.928 ( -1.473 -0.850 -5.954) 6.192 5.948 ( 0.372 0.215 4.850) 4.869 5.958 ( -5.213 -3.009 -10.231) 11.870 6.152 ( 0.234 0.135 5.502) 5.508 6.396 ( 2.826 1.632 -0.209) 3.270 6.434 ( -2.831 -1.635 -0.756) 3.355 6.626 ( 4.910 2.835 1.615) 5.895 6.861 ( 2.721 1.571 -0.954) 3.284 7.000 ( 0.981 0.566 9.568) 9.635 7.211 ( 14.282 8.246 -4.082) 16.990 7.514 ( 1.919 1.108 -12.341) 12.539 7.559 ( 1.298 0.750 -10.880) 10.983 7.875 ( -3.274 -1.890 9.118) 9.871 7.913 ( 0.952 0.549 -3.458) 3.629 8.098 ( -3.421 -1.975 -13.719) 14.276 8.441 ( -2.783 -1.607 -1.085) 3.392 8.494 ( -4.988 -2.880 3.874) 6.942 8.574 ( -1.733 -1.001 -5.054) 5.436 8.644 ( -0.438 -0.253 -2.008) 2.071 8.713 ( 2.462 1.421 -2.825) 4.007 8.898 ( 4.399 2.540 -2.092) 5.493 8.979 ( 4.195 2.422 6.656) 8.232 9.089 ( 1.799 1.039 8.233) 8.491 9.209 ( -0.751 -0.434 -1.124) 1.420 9.259 ( 6.615 3.819 1.303) 7.748 9.366 ( -5.380 -3.106 -2.735) 6.788 9.485 ( -7.395 -4.269 14.707) 17.007 9.685 ( 6.915 3.992 3.624) 8.768 9.876 ( -6.404 -3.697 1.623) 7.571 10.122 ( -1.272 -0.734 -5.479) 5.672 10.365 ( -1.000 -0.577 2.349) 2.618 10.546 ( -1.485 -0.857 4.490) 4.807 10.582 ( -6.306 -3.641 10.693) 12.937 11.033 ( 5.288 3.053 7.990) 10.056 11.033 ( 3.278 1.893 12.100) 12.678 11.280 ( 2.837 1.638 0.896) 3.396 12.478 ( -5.340 -3.083 -4.010) 7.355 12.629 ( 2.502 1.445 -4.760) 5.569 12.969 ( 2.149 1.241 -0.600) 2.553 13.063 ( 1.789 1.033 -6.199) 6.534 13.148 ( 3.770 2.177 -1.268) 4.535 13.286 ( -6.873 -3.968 -1.632) 8.102 ======================= Grid point 76 (14/55) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 6.773 3.911 6.484) 10.159 1.663 ( 9.741 5.624 19.324) 22.359 1.668 ( 22.628 13.064 6.709) 26.976 1.726 ( 7.449 4.301 12.217) 14.941 2.074 ( -3.876 -2.238 3.520) 5.694 2.273 ( -4.849 -2.799 -3.002) 6.353 2.451 ( -4.318 -2.493 3.922) 6.343 2.774 ( 6.176 3.566 2.506) 7.559 2.857 ( -2.097 -1.211 5.395) 5.914 2.926 ( 3.984 2.300 1.676) 4.897 3.154 ( 15.612 9.014 1.795) 18.116 3.283 ( -11.641 -6.721 3.470) 13.883 3.566 ( -9.473 -5.469 3.122) 11.375 3.639 ( -1.667 -0.962 -3.849) 4.304 3.742 ( 4.554 2.629 1.419) 5.446 3.892 ( 0.166 0.096 -3.489) 3.494 4.039 ( 5.840 3.372 1.718) 6.959 4.131 ( 5.276 3.046 3.381) 6.968 4.298 ( -9.849 -5.686 4.829) 12.355 4.344 ( -2.213 -1.278 0.395) 2.586 4.510 ( -6.546 -3.779 -3.205) 8.210 4.828 ( 0.033 0.019 -6.547) 6.548 4.865 ( 3.551 2.050 -1.289) 4.298 5.135 ( 3.578 2.066 -17.150) 17.641 5.209 ( -3.524 -2.034 -8.987) 9.865 5.288 ( 0.235 0.136 -8.695) 8.699 5.326 ( -2.947 -1.701 1.752) 3.828 5.563 ( -2.783 -1.607 -6.789) 7.511 5.647 ( 2.564 1.480 -4.483) 5.373 5.791 ( -5.299 -3.060 -2.318) 6.543 5.863 ( -3.350 -1.934 -5.055) 6.366 5.868 ( -0.999 -0.577 -10.316) 10.380 5.965 ( 1.021 0.590 3.984) 4.155 6.215 ( 4.080 2.356 7.264) 8.659 6.362 ( -2.623 -1.515 3.643) 4.738 6.457 ( 1.912 1.104 0.716) 2.321 6.779 ( 7.227 4.173 4.701) 9.578 6.901 ( 1.078 0.623 -1.730) 2.132 6.947 ( -4.157 -2.400 4.162) 6.353 7.458 ( 4.765 2.751 -5.496) 7.777 7.474 ( -6.607 -3.815 0.261) 7.634 7.677 ( 9.890 5.710 -8.542) 14.261 7.799 ( -1.011 -0.584 -3.350) 3.547 7.935 ( 1.251 0.722 -2.654) 3.022 8.102 ( 3.128 1.806 -7.080) 7.948 8.342 ( -4.914 -2.837 -2.773) 6.315 8.376 ( -5.557 -3.209 6.934) 9.448 8.492 ( -4.096 -2.365 -3.665) 5.984 8.609 ( -1.866 -1.078 0.137) 2.159 8.793 ( 2.871 1.658 -2.846) 4.369 8.982 ( 2.903 1.676 0.444) 3.382 9.079 ( 1.457 0.841 4.441) 4.749 9.124 ( 1.138 0.657 6.970) 7.092 9.198 ( 1.796 1.037 1.638) 2.643 9.263 ( -2.724 -1.572 0.018) 3.145 9.338 ( -4.384 -2.531 8.033) 9.495 9.436 ( 6.548 3.780 1.813) 7.775 9.731 ( -5.288 -3.053 0.967) 6.182 9.882 ( 8.261 4.770 -0.065) 9.540 10.138 ( 2.320 1.340 -4.499) 5.236 10.355 ( 0.252 0.145 6.073) 6.080 10.415 ( -7.412 -4.279 10.394) 13.464 10.494 ( -2.771 -1.600 2.382) 3.989 11.083 ( 1.035 0.598 9.758) 9.831 11.125 ( 2.749 1.587 4.474) 5.485 11.337 ( 1.645 0.950 3.861) 4.303 12.349 ( -4.966 -2.867 -3.032) 6.487 12.721 ( 5.252 3.032 -4.117) 7.330 13.021 ( 1.954 1.128 -0.917) 2.436 13.056 ( -4.216 -2.434 -3.852) 6.208 13.150 ( -2.697 -1.557 -4.701) 5.639 13.221 ( 2.274 1.313 -1.777) 3.171 ======================= Grid point 77 (15/55) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -1.681 -0.971 5.499) 5.832 1.732 ( 0.356 0.206 2.254) 2.291 1.922 ( -7.507 -4.334 19.730) 21.550 1.986 ( 8.260 4.769 19.223) 21.459 2.027 ( -10.364 -5.983 -1.884) 12.114 2.258 ( 19.472 11.242 2.774) 22.655 2.337 ( 0.399 0.230 1.148) 1.237 2.741 ( -11.230 -6.484 4.559) 13.746 2.863 ( -1.292 -0.746 -2.416) 2.840 2.996 ( 1.713 0.989 1.858) 2.714 3.130 ( 4.483 2.588 7.033) 8.732 3.412 ( -2.121 -1.225 1.517) 2.881 3.419 ( -0.240 -0.138 -2.054) 2.073 3.562 ( -2.289 -1.322 -3.751) 4.589 3.771 ( -2.034 -1.174 2.495) 3.426 3.908 ( 1.299 0.750 -4.546) 4.788 4.058 ( -4.764 -2.750 1.536) 5.711 4.078 ( 0.693 0.400 3.523) 3.613 4.318 ( 4.930 2.846 9.346) 10.943 4.368 ( -2.598 -1.500 -0.884) 3.128 4.517 ( 6.693 3.864 0.600) 7.752 4.834 ( 1.381 0.797 -3.299) 3.664 4.992 ( 6.542 3.777 -4.877) 8.992 5.054 ( -10.921 -6.306 -2.447) 12.846 5.156 ( 0.708 0.409 -4.091) 4.172 5.233 ( 3.525 2.035 -19.018) 19.449 5.405 ( 1.785 1.031 -6.462) 6.783 5.444 ( -4.982 -2.877 -15.754) 16.771 5.675 ( 0.292 0.169 -6.807) 6.815 5.688 ( -2.977 -1.719 -4.270) 5.482 5.780 ( -3.395 -1.960 -4.323) 5.835 5.892 ( 0.726 0.419 -5.912) 5.971 6.004 ( 2.194 1.267 4.514) 5.177 6.254 ( -0.773 -0.447 0.979) 1.325 6.415 ( 7.439 4.295 13.334) 15.861 6.470 ( -0.796 -0.459 0.251) 0.952 6.770 ( -6.424 -3.709 5.285) 9.108 6.916 ( 0.174 0.101 -1.284) 1.299 6.997 ( 5.603 3.235 -0.635) 6.501 7.280 ( -6.929 -4.000 1.874) 8.217 7.502 ( 0.170 0.098 -6.681) 6.684 7.798 ( 0.089 0.052 -5.547) 5.548 7.928 ( 9.062 5.232 -7.855) 13.084 7.968 ( 1.254 0.724 -2.044) 2.505 8.198 ( -7.098 -4.098 4.190) 9.205 8.216 ( 5.673 3.276 -3.097) 7.246 8.272 ( -1.942 -1.121 1.341) 2.613 8.409 ( -2.604 -1.503 -6.307) 6.988 8.590 ( 0.540 0.312 1.393) 1.527 8.823 ( -0.165 -0.095 3.585) 3.590 9.037 ( 1.449 0.836 -2.635) 3.121 9.062 ( -1.486 -0.858 1.183) 2.085 9.136 ( 0.031 0.018 7.548) 7.548 9.175 ( -2.125 -1.227 5.242) 5.788 9.235 ( -4.137 -2.388 4.441) 6.522 9.300 ( 1.865 1.077 -0.136) 2.158 9.562 ( 2.939 1.697 0.416) 3.420 9.676 ( 1.467 0.847 3.187) 3.609 10.012 ( 2.596 1.499 -4.870) 5.719 10.160 ( -2.470 -1.426 -0.389) 2.878 10.312 ( -6.274 -3.622 8.106) 10.871 10.322 ( 2.069 1.194 8.611) 8.937 10.480 ( 3.291 1.900 2.658) 4.637 11.090 ( -0.142 -0.082 8.782) 8.783 11.168 ( 1.020 0.589 3.913) 4.086 11.347 ( -0.834 -0.481 3.883) 4.001 12.284 ( 0.058 0.033 -2.445) 2.446 12.847 ( 1.835 1.060 -1.747) 2.746 12.928 ( -1.632 -0.942 -4.443) 4.826 13.047 ( 0.044 0.025 -1.028) 1.029 13.133 ( -0.234 -0.135 -6.260) 6.266 13.247 ( -0.105 -0.061 -2.072) 2.075 ======================= Grid point 79 (16/55) ======================= q-point: (-0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -8.750 -5.052 2.300) 10.362 1.636 ( -11.366 -6.562 20.790) 24.586 1.640 ( -18.134 -10.469 4.650) 21.449 1.729 ( -5.700 -3.291 9.369) 11.449 2.123 ( 3.732 2.155 7.104) 8.309 2.425 ( -7.926 -4.576 7.328) 11.724 2.524 ( 11.540 6.663 8.084) 15.586 2.728 ( -6.971 -4.025 -2.887) 8.552 2.782 ( 17.379 10.034 3.278) 20.334 3.014 ( -1.572 -0.908 2.690) 3.246 3.092 ( -23.507 -13.572 -0.421) 27.146 3.292 ( 4.177 2.412 0.217) 4.828 3.469 ( 7.334 4.234 2.106) 8.727 3.511 ( -2.121 -1.225 -6.252) 6.715 3.671 ( -5.470 -3.158 -0.082) 6.316 3.937 ( 2.245 1.296 -2.932) 3.914 4.082 ( 0.385 0.223 2.489) 2.528 4.089 ( -3.196 -1.845 4.380) 5.727 4.372 ( 7.846 4.530 0.230) 9.062 4.386 ( 4.238 2.447 5.573) 7.417 4.625 ( 4.178 2.412 2.169) 5.289 4.857 ( -5.126 -2.960 -4.284) 7.307 4.897 ( 2.961 1.709 -2.273) 4.105 5.119 ( 1.198 0.691 -6.063) 6.219 5.201 ( 1.200 0.693 -7.879) 8.000 5.247 ( -2.127 -1.228 -18.674) 18.835 5.406 ( -0.016 -0.009 -3.436) 3.436 5.446 ( 5.188 2.995 -9.976) 11.636 5.633 ( -4.244 -2.450 -2.370) 5.444 5.686 ( 3.373 1.947 -4.881) 6.244 5.758 ( 1.765 1.019 -7.837) 8.098 5.865 ( -2.135 -1.233 -0.027) 2.465 6.051 ( 1.406 0.812 4.100) 4.410 6.259 ( 1.137 0.657 -2.421) 2.754 6.432 ( -2.024 -1.169 -0.287) 2.355 6.599 ( 3.513 2.028 11.519) 12.212 6.616 ( -2.849 -1.645 4.912) 5.912 6.901 ( -1.676 -0.968 -1.931) 2.734 6.963 ( -6.249 -3.608 4.324) 8.412 7.298 ( 5.792 3.344 -9.402) 11.537 7.464 ( -4.195 -2.422 -6.309) 7.954 7.799 ( 0.272 0.157 -0.783) 0.844 7.890 ( -8.368 -4.831 -2.137) 9.896 7.989 ( -0.200 -0.116 -0.698) 0.736 8.215 ( 4.934 2.849 -1.613) 5.921 8.301 ( 5.439 3.140 2.393) 6.721 8.301 ( 0.513 0.296 -7.140) 7.164 8.412 ( 3.574 2.064 -4.206) 5.893 8.619 ( 1.131 0.653 -0.414) 1.370 8.802 ( -1.246 -0.719 4.754) 4.967 9.010 ( -2.430 -1.403 1.410) 3.140 9.015 ( -3.245 -1.873 -2.742) 4.643 9.116 ( -3.477 -2.007 1.907) 4.445 9.161 ( 1.027 0.593 2.268) 2.559 9.179 ( 0.789 0.456 4.070) 4.171 9.323 ( 1.287 0.743 0.847) 1.711 9.559 ( -2.030 -1.172 9.168) 9.463 9.750 ( 2.525 1.458 3.834) 4.816 10.039 ( -0.402 -0.232 -1.497) 1.567 10.112 ( -7.387 -4.265 1.701) 8.698 10.119 ( 0.331 0.191 -2.786) 2.812 10.430 ( 5.294 3.057 9.257) 11.093 10.588 ( 4.738 2.735 5.594) 7.824 11.074 ( -1.556 -0.898 9.766) 9.930 11.169 ( -1.196 -0.691 5.843) 6.004 11.303 ( -2.539 -1.466 2.097) 3.604 12.351 ( 5.046 2.913 -2.938) 6.526 12.738 ( -5.588 -3.226 -3.096) 7.157 13.023 ( -1.925 -1.111 -1.055) 2.461 13.059 ( 6.330 3.655 -3.577) 8.138 13.129 ( 0.822 0.475 -5.779) 5.856 13.216 ( -2.442 -1.410 -1.813) 3.352 ======================= Grid point 80 (17/55) ======================= q-point: (-0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -17.361 -10.023 5.483) 20.783 1.251 ( -15.301 -8.834 11.033) 20.830 1.345 ( -12.689 -7.326 31.406) 34.656 1.502 ( -13.543 -7.819 6.104) 16.787 2.083 ( -17.411 -10.052 5.713) 20.901 2.303 ( -16.840 -9.723 4.697) 20.004 2.377 ( 2.950 1.703 5.506) 6.474 2.748 ( -13.121 -7.575 1.063) 15.188 2.759 ( 1.338 0.772 -1.912) 2.458 2.929 ( 15.720 9.076 2.346) 18.303 3.242 ( -6.548 -3.780 1.122) 7.643 3.251 ( 15.029 8.677 2.128) 17.484 3.437 ( -4.100 -2.367 -4.041) 6.224 3.506 ( -8.605 -4.968 -0.784) 9.967 3.699 ( 10.933 6.312 2.064) 12.791 3.950 ( -4.547 -2.625 -0.161) 5.252 4.054 ( 2.005 1.158 3.829) 4.475 4.078 ( 3.402 1.964 -0.499) 3.960 4.503 ( 3.663 2.115 1.683) 4.552 4.683 ( 13.830 7.985 -1.705) 16.060 4.743 ( 0.337 0.194 -1.159) 1.223 4.829 ( 8.708 5.028 -0.976) 10.102 4.937 ( -0.173 -0.100 -3.557) 3.562 5.045 ( -4.726 -2.729 -2.980) 6.218 5.167 ( -1.195 -0.690 -19.755) 19.803 5.256 ( 1.508 0.870 -2.094) 2.723 5.421 ( 0.296 0.171 -1.977) 2.006 5.524 ( -4.012 -2.316 -1.812) 4.974 5.573 ( 5.270 3.043 -2.846) 6.718 5.776 ( 1.480 0.854 -0.774) 1.876 5.807 ( 1.755 1.013 -6.496) 6.805 5.896 ( 7.074 4.084 -3.032) 8.713 6.052 ( -1.567 -0.905 3.540) 3.976 6.283 ( 0.242 0.140 -0.737) 0.788 6.395 ( -0.967 -0.558 -0.421) 1.193 6.483 ( -3.702 -2.137 -0.758) 4.341 6.696 ( -1.059 -0.611 8.417) 8.505 6.825 ( -5.258 -3.036 -2.799) 6.685 6.839 ( -2.753 -1.589 3.811) 4.962 7.284 ( -10.195 -5.886 -1.801) 11.909 7.404 ( 2.381 1.375 -13.992) 14.259 7.733 ( -4.573 -2.640 -5.623) 7.714 7.821 ( 1.170 0.676 1.408) 1.951 7.963 ( -2.274 -1.313 -1.233) 2.900 8.296 ( 0.015 0.009 -11.089) 11.089 8.305 ( 3.786 2.186 -2.287) 4.933 8.469 ( 7.055 4.073 3.778) 8.980 8.505 ( 3.440 1.986 -2.268) 4.574 8.610 ( -1.765 -1.019 -4.191) 4.660 8.771 ( -1.462 -0.844 1.399) 2.193 8.921 ( -4.280 -2.471 1.010) 5.044 8.996 ( 1.093 0.631 6.315) 6.440 9.014 ( -4.540 -2.621 -0.327) 5.252 9.184 ( -0.015 -0.009 -1.002) 1.002 9.192 ( -0.546 -0.315 1.408) 1.543 9.386 ( 4.088 2.360 -2.751) 5.464 9.558 ( 3.410 1.969 17.559) 17.995 9.697 ( -6.056 -3.497 6.265) 9.389 9.990 ( 1.393 0.804 3.496) 3.849 10.122 ( 3.372 1.947 -6.336) 7.436 10.169 ( 3.579 2.066 -3.132) 5.186 10.533 ( 3.270 1.888 9.633) 10.347 10.679 ( 2.920 1.686 7.539) 8.258 11.008 ( -4.108 -2.371 12.020) 12.922 11.096 ( -5.063 -2.923 10.680) 12.176 11.250 ( -1.900 -1.097 -2.090) 3.030 12.483 ( 5.429 3.134 -3.808) 7.334 12.634 ( -3.010 -1.738 -4.359) 5.575 12.970 ( -2.248 -1.298 -0.959) 2.767 13.073 ( -1.982 -1.144 -6.044) 6.463 13.141 ( -3.798 -2.193 -1.269) 4.565 13.268 ( 7.544 4.356 -1.928) 8.922 ======================= Grid point 81 (18/55) ======================= q-point: (-0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -16.106 -9.299 13.630) 23.057 0.941 ( -10.198 -5.888 17.636) 21.206 0.989 ( -22.050 -12.730 16.928) 30.575 1.196 ( -10.040 -5.796 21.150) 24.119 1.366 ( -27.617 -15.945 26.861) 41.695 2.171 ( -1.846 -1.066 -5.858) 6.234 2.317 ( -11.274 -6.509 -4.037) 13.630 2.607 ( 5.458 3.151 3.145) 7.044 2.897 ( 6.036 3.485 -0.604) 6.996 3.054 ( -7.230 -4.174 6.170) 10.381 3.236 ( 5.510 3.181 1.376) 6.509 3.295 ( -7.706 -4.449 -1.325) 8.996 3.354 ( 1.099 0.635 -1.560) 2.011 3.590 ( 11.780 6.801 2.529) 13.836 3.819 ( -5.253 -3.033 0.744) 6.111 3.915 ( 5.937 3.428 -0.704) 6.892 4.124 ( 2.999 1.732 3.145) 4.678 4.136 ( 0.299 0.173 -3.986) 4.001 4.549 ( 1.018 0.588 -0.863) 1.458 4.646 ( -4.625 -2.670 -6.879) 8.708 4.864 ( -1.407 -0.813 5.805) 6.028 4.902 ( -1.827 -1.055 -0.649) 2.207 5.012 ( 4.339 2.505 1.970) 5.384 5.127 ( -2.612 -1.508 -7.113) 7.726 5.149 ( 11.114 6.417 0.557) 12.845 5.358 ( 7.116 4.108 -3.117) 8.788 5.443 ( 2.091 1.207 -3.114) 3.940 5.516 ( 5.652 3.263 -5.618) 8.611 5.682 ( 3.793 2.190 -2.028) 4.826 5.832 ( 3.517 2.031 1.367) 4.285 5.835 ( 0.738 0.426 -5.875) 5.937 5.984 ( -3.533 -2.040 4.053) 5.750 6.052 ( 2.563 1.479 -1.126) 3.166 6.282 ( 2.012 1.161 1.810) 2.944 6.377 ( -0.869 -0.502 -0.433) 1.093 6.456 ( 1.317 0.760 -7.524) 7.676 6.588 ( -5.240 -3.025 -0.420) 6.065 6.635 ( -10.586 -6.112 -1.714) 12.343 6.830 ( 1.098 0.634 7.994) 8.094 7.076 ( -6.408 -3.700 0.783) 7.441 7.404 ( -2.909 -1.679 -14.393) 14.779 7.650 ( -2.946 -1.701 -8.901) 9.529 7.753 ( -9.387 -5.420 -11.066) 15.490 7.888 ( -3.448 -1.991 -3.877) 5.557 8.343 ( 4.772 2.755 -2.588) 6.088 8.390 ( 3.089 1.784 -3.291) 4.854 8.561 ( 1.403 0.810 -4.130) 4.437 8.576 ( -0.487 -0.281 -3.750) 3.791 8.607 ( 4.502 2.599 5.199) 7.352 8.740 ( -1.050 -0.606 1.147) 1.670 8.796 ( -6.828 -3.942 1.511) 8.028 8.949 ( -0.420 -0.242 2.252) 2.303 9.012 ( -0.437 -0.252 5.024) 5.049 9.148 ( -2.402 -1.387 0.741) 2.870 9.161 ( -1.779 -1.027 2.449) 3.196 9.490 ( 3.852 2.224 -4.040) 6.009 9.604 ( -1.022 -0.590 4.106) 4.273 9.760 ( 14.620 8.441 17.791) 24.526 10.052 ( 2.513 1.451 1.136) 3.116 10.217 ( 4.670 2.696 -6.512) 8.455 10.274 ( 4.911 2.835 -3.723) 6.783 10.587 ( 1.812 1.046 11.067) 11.263 10.719 ( 0.228 0.132 9.357) 9.361 10.896 ( -4.560 -2.632 15.476) 16.347 10.957 ( -6.058 -3.497 14.467) 16.069 11.199 ( -2.954 -1.705 -7.158) 7.929 12.579 ( 2.572 1.485 -4.419) 5.324 12.599 ( -0.201 -0.116 -4.851) 4.856 12.938 ( -0.046 -0.026 -0.340) 0.344 13.017 ( -2.421 -1.398 -6.153) 6.759 13.050 ( -3.769 -2.176 -1.213) 4.518 13.427 ( 5.944 3.432 -0.147) 6.865 ======================= Grid point 83 (19/55) ======================= q-point: ( 0.12 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 10.683 13.131 10.450) 19.894 1.129 ( 6.841 13.860 11.903) 19.508 1.289 ( 8.650 12.276 35.427) 38.478 1.440 ( 9.943 15.976 3.946) 19.226 1.894 ( 15.916 33.607 11.369) 38.884 2.123 ( -1.343 2.652 -2.270) 3.740 2.466 ( 0.271 -4.443 5.684) 7.220 2.620 ( 0.114 5.124 -2.214) 5.583 2.851 ( 0.534 -4.348 -0.768) 4.447 3.041 ( -1.025 8.591 0.037) 8.652 3.120 ( -5.544 -7.768 2.179) 9.789 3.359 ( 4.465 3.566 2.585) 6.272 3.432 ( 2.306 -4.223 2.625) 5.481 3.589 ( 10.121 -1.147 -1.597) 10.310 3.824 ( -1.045 3.268 1.381) 3.698 3.838 ( -4.828 -5.352 0.416) 7.220 4.022 ( -4.169 -0.060 -2.656) 4.944 4.109 ( -1.273 -6.413 2.494) 6.997 4.500 ( -2.198 -3.047 1.427) 4.020 4.653 ( -11.558 -3.133 -3.725) 12.541 4.798 ( 4.989 1.144 -2.967) 5.916 4.865 ( -8.141 -9.591 -1.052) 12.624 4.941 ( -3.056 -3.974 -2.627) 5.660 5.042 ( 2.698 0.601 -4.593) 5.361 5.158 ( -4.321 4.789 -4.275) 7.738 5.254 ( 1.030 -8.078 -9.047) 12.172 5.478 ( 0.113 -0.530 -3.021) 3.069 5.502 ( 3.498 0.130 -2.672) 4.403 5.575 ( -2.846 -0.737 -1.660) 3.376 5.760 ( 1.694 -4.370 0.111) 4.688 5.906 ( 3.508 -3.619 -3.786) 6.304 5.996 ( -0.861 -3.348 -3.505) 4.923 6.081 ( 3.646 4.080 1.413) 5.651 6.196 ( -8.632 -0.879 2.222) 8.956 6.289 ( -2.426 -2.935 -0.035) 3.808 6.461 ( -1.335 -0.534 -3.400) 3.692 6.655 ( 0.720 8.165 2.128) 8.468 6.815 ( 5.725 1.885 5.324) 8.042 7.006 ( 15.517 5.783 -1.496) 16.628 7.115 ( -4.413 11.324 1.116) 12.205 7.450 ( 3.049 -1.105 -14.003) 14.374 7.629 ( -4.234 4.350 -8.874) 10.752 7.848 ( 0.831 -1.608 2.377) 2.988 7.946 ( 1.738 4.494 -3.174) 5.770 8.187 ( -8.220 -1.998 -8.936) 12.305 8.424 ( 2.820 -3.596 -1.325) 4.758 8.511 ( -2.754 -6.020 1.581) 6.806 8.558 ( 1.320 -4.937 -0.984) 5.204 8.585 ( 0.161 1.612 -6.672) 6.866 8.774 ( 0.534 3.117 0.056) 3.163 8.869 ( 1.228 4.990 -0.242) 5.145 8.960 ( 0.357 2.764 3.731) 4.657 9.046 ( 3.329 -0.573 6.341) 7.184 9.199 ( 2.028 0.697 -0.411) 2.184 9.205 ( 3.029 2.680 1.200) 4.219 9.400 ( -3.905 -5.350 -2.675) 7.143 9.534 ( -6.229 -6.781 14.102) 16.842 9.679 ( 2.548 5.827 8.657) 10.741 9.962 ( -5.537 -1.931 0.520) 5.887 10.127 ( -1.632 -3.259 -4.780) 6.012 10.284 ( 3.933 -6.739 -1.139) 7.886 10.540 ( -2.358 -2.937 9.726) 10.430 10.692 ( -2.510 0.269 7.205) 7.634 10.990 ( 3.628 5.168 11.155) 12.818 11.038 ( 1.024 6.061 12.330) 13.777 11.247 ( 2.101 1.466 -2.025) 3.265 12.554 ( -1.336 -1.401 -4.105) 4.539 12.574 ( -0.683 -1.508 -4.618) 4.906 12.954 ( 0.924 1.630 -0.960) 2.105 13.062 ( 1.246 2.986 -6.031) 6.844 13.117 ( 2.443 3.549 -1.109) 4.449 13.318 ( -3.677 -7.641 -1.267) 8.574 ======================= Grid point 84 (20/55) ======================= q-point: ( 0.25 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 16.588 -0.661 8.839) 18.808 1.444 ( 9.331 14.755 7.425) 18.971 1.572 ( 9.900 11.212 30.533) 34.000 1.734 ( 6.006 11.540 2.586) 13.264 2.136 ( -0.190 -4.973 2.101) 5.402 2.207 ( 0.681 4.724 2.692) 5.480 2.562 ( 3.987 -14.677 0.619) 15.221 2.639 ( -10.707 7.616 0.908) 13.171 2.750 ( 12.606 11.194 8.789) 19.013 3.033 ( 7.540 -4.169 6.385) 10.723 3.092 ( -8.858 6.140 -3.720) 11.402 3.415 ( -4.689 3.205 -0.985) 5.764 3.627 ( -2.831 -5.930 1.168) 6.674 3.638 ( 6.162 -0.799 1.581) 6.412 3.686 ( 1.391 4.105 0.723) 4.394 3.895 ( 3.450 6.171 -1.417) 7.211 3.958 ( 1.557 -1.614 0.298) 2.263 4.111 ( 3.671 2.186 0.507) 4.303 4.296 ( -8.876 -11.192 5.966) 15.480 4.457 ( -6.488 -3.660 -3.970) 8.440 4.643 ( -7.659 -2.241 -0.523) 7.997 4.776 ( -4.720 -5.232 -1.649) 7.237 4.930 ( 0.437 7.085 -7.331) 10.205 5.081 ( 2.833 -2.698 -7.947) 8.857 5.184 ( 2.256 -0.707 -12.933) 13.147 5.255 ( 2.968 4.244 -5.404) 7.485 5.428 ( -4.788 -1.478 -2.205) 5.475 5.541 ( 0.976 -0.254 -2.172) 2.394 5.625 ( 3.301 1.728 -3.640) 5.209 5.739 ( 1.596 -7.190 -3.144) 8.008 5.879 ( -1.634 -3.810 -9.917) 10.748 5.944 ( -2.156 -0.842 -1.195) 2.605 6.015 ( -8.895 0.823 -0.559) 8.950 6.181 ( 4.292 -1.196 4.649) 6.440 6.243 ( 1.379 -5.809 2.009) 6.300 6.453 ( 2.057 0.774 0.013) 2.198 6.774 ( 2.223 7.678 6.400) 10.240 6.847 ( -0.396 -1.582 2.642) 3.105 7.136 ( -5.073 9.449 0.080) 10.725 7.350 ( 12.466 6.769 -3.457) 14.600 7.472 ( 1.412 -4.883 -5.756) 7.679 7.613 ( 0.377 3.395 -7.981) 8.681 7.852 ( 0.058 2.776 1.448) 3.132 7.956 ( -4.028 1.024 -0.077) 4.157 8.081 ( -0.773 -0.037 -11.013) 11.040 8.373 ( -3.484 -5.467 -2.261) 6.866 8.401 ( -2.022 -5.529 4.646) 7.500 8.478 ( -2.110 -7.891 1.365) 8.281 8.622 ( 0.801 0.496 -8.502) 8.554 8.810 ( -0.864 4.511 -2.135) 5.065 8.931 ( 2.842 -0.007 1.428) 3.181 9.035 ( 3.368 2.843 5.105) 6.744 9.119 ( 4.361 2.893 3.168) 6.117 9.201 ( -0.688 -0.840 4.079) 4.221 9.272 ( -2.895 -2.899 0.169) 4.100 9.293 ( 2.256 -5.457 4.221) 7.259 9.424 ( -1.046 2.422 7.474) 7.926 9.813 ( -0.394 1.561 5.470) 5.702 9.872 ( -0.956 9.013 -1.343) 9.162 10.111 ( 1.585 -0.300 -3.784) 4.114 10.270 ( 2.587 -6.723 1.257) 7.313 10.450 ( -3.444 -3.566 10.441) 11.558 10.646 ( -5.393 3.925 3.549) 7.556 11.078 ( 1.575 2.186 8.043) 8.482 11.112 ( 1.413 4.165 8.244) 9.344 11.298 ( 2.675 0.024 2.399) 3.593 12.458 ( -7.727 1.376 -3.309) 8.518 12.612 ( 6.572 -3.005 -4.018) 8.269 12.991 ( 1.107 0.158 -1.127) 1.587 13.099 ( -0.744 1.693 -5.104) 5.429 13.167 ( -3.451 -6.475 -2.978) 7.919 13.192 ( 2.554 2.007 -1.596) 3.619 ======================= Grid point 85 (21/55) ======================= q-point: ( 0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 13.139 -11.381 6.376) 18.515 1.630 ( -2.623 7.498 5.771) 9.819 1.841 ( 7.876 7.409 22.508) 24.970 1.913 ( 5.101 5.235 7.493) 10.468 2.073 ( 3.541 -4.359 5.032) 7.541 2.298 ( -1.117 10.840 -0.990) 10.942 2.316 ( -8.869 -10.502 7.494) 15.656 2.618 ( 8.690 -9.498 -2.186) 13.058 2.923 ( -1.090 -3.637 8.626) 9.425 3.080 ( -0.999 8.792 -0.209) 8.851 3.225 ( -10.637 -2.027 -1.748) 10.969 3.283 ( 9.162 8.276 1.873) 12.488 3.453 ( -4.302 -5.237 -0.216) 6.781 3.559 ( -2.706 -3.769 -0.491) 4.665 3.794 ( 0.562 3.248 0.899) 3.417 3.999 ( -3.554 -0.072 2.163) 4.161 4.031 ( 2.107 -4.077 2.369) 5.165 4.137 ( -1.777 6.478 -2.138) 7.050 4.243 ( 2.937 2.874 4.917) 6.408 4.428 ( 6.186 5.827 0.259) 8.502 4.530 ( -5.734 4.651 -0.371) 7.392 4.712 ( 2.934 -7.024 -2.303) 7.953 5.000 ( 1.115 6.477 -7.230) 9.771 5.070 ( 2.239 -5.874 -2.887) 6.917 5.228 ( -4.837 0.793 -11.706) 12.690 5.270 ( -6.380 3.274 -9.964) 12.276 5.364 ( 3.815 1.958 -6.509) 7.795 5.506 ( -4.122 -2.153 -9.257) 10.360 5.646 ( -0.535 -3.550 -5.213) 6.330 5.700 ( 3.228 -3.464 -6.247) 7.838 5.810 ( -3.796 -2.314 -3.995) 5.977 5.894 ( -2.528 1.008 -1.741) 3.230 5.965 ( 2.896 -0.888 -3.551) 4.667 6.152 ( 4.127 -12.272 2.236) 13.139 6.298 ( 3.349 3.828 8.004) 9.483 6.532 ( 3.264 3.351 2.281) 5.205 6.709 ( -3.309 -9.147 5.429) 11.140 6.963 ( 3.910 9.584 1.503) 10.460 7.130 ( -6.854 10.656 -1.462) 12.754 7.357 ( -5.887 -5.969 2.919) 8.877 7.503 ( 0.001 3.040 -6.126) 6.839 7.778 ( 9.173 4.105 -7.672) 12.643 7.857 ( -1.022 4.526 -2.971) 5.510 7.957 ( 1.624 1.542 -2.839) 3.616 8.125 ( 5.336 -0.359 -3.404) 6.339 8.250 ( -4.055 -5.972 -1.278) 7.331 8.285 ( -3.832 -5.624 3.806) 7.797 8.367 ( -0.146 -8.140 -1.432) 8.267 8.620 ( -1.075 1.359 -4.565) 4.882 8.830 ( -0.483 1.466 0.390) 1.592 8.980 ( 3.681 -1.913 1.793) 4.519 9.070 ( -0.460 -0.073 0.838) 0.959 9.178 ( -1.558 1.211 8.814) 9.032 9.191 ( -1.693 -1.171 5.006) 5.412 9.217 ( 0.003 -3.934 7.790) 8.727 9.275 ( 3.049 1.214 -1.106) 3.463 9.505 ( 4.196 1.667 0.037) 4.515 9.745 ( -4.293 3.955 1.606) 6.054 10.027 ( 1.793 8.319 -1.879) 8.715 10.120 ( 1.078 -6.026 0.600) 6.151 10.271 ( 2.909 0.000 3.687) 4.697 10.371 ( -3.282 -1.270 8.519) 9.217 10.592 ( -5.922 7.057 2.067) 9.442 11.102 ( -0.176 0.927 7.687) 7.745 11.162 ( 0.699 2.074 4.715) 5.198 11.329 ( 1.448 -1.685 3.942) 4.525 12.354 ( -5.733 3.441 -2.367) 7.093 12.732 ( 9.411 -1.596 -3.040) 10.018 12.914 ( -3.666 -9.261 -1.404) 10.058 13.080 ( -0.899 2.227 -2.535) 3.493 13.134 ( -0.011 0.036 -5.877) 5.877 13.239 ( 1.139 0.402 -2.250) 2.554 ======================= Grid point 86 (22/55) ======================= q-point: (-0.50 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 3.470 -19.014 5.324) 20.048 1.583 ( -8.740 7.449 4.405) 12.299 1.836 ( -12.775 -3.896 24.101) 27.555 1.887 ( -4.909 0.250 5.579) 7.436 2.165 ( 0.785 2.062 -0.617) 2.291 2.239 ( 7.149 -6.274 12.224) 15.488 2.393 ( 7.234 0.452 5.128) 8.879 2.669 ( 6.274 -6.743 -0.449) 9.221 2.824 ( -3.015 2.936 3.510) 5.480 3.116 ( -5.031 5.714 -0.260) 7.617 3.230 ( 3.574 6.494 -0.891) 7.466 3.348 ( -10.260 -3.766 0.710) 10.953 3.374 ( 3.895 -1.298 0.543) 4.142 3.486 ( 0.592 -0.249 -0.815) 1.038 3.823 ( -3.817 4.850 1.206) 6.288 3.938 ( 4.572 -3.511 -0.509) 5.786 4.007 ( -5.455 -1.519 0.918) 5.737 4.139 ( -2.173 6.609 0.781) 7.001 4.321 ( 5.224 0.219 3.696) 6.403 4.427 ( -9.788 0.202 2.367) 10.072 4.595 ( 2.639 3.349 1.510) 4.523 4.731 ( 7.052 -6.551 -0.967) 9.674 5.014 ( -1.624 1.262 -7.391) 7.672 5.050 ( -4.602 -1.014 -4.018) 6.193 5.193 ( 7.202 4.669 -3.315) 9.201 5.276 ( -3.990 0.049 -18.358) 18.786 5.424 ( 0.309 2.500 -4.338) 5.017 5.437 ( -0.471 3.200 -15.552) 15.885 5.623 ( 1.455 -2.628 -3.880) 4.906 5.683 ( -1.609 -4.408 -3.216) 5.689 5.770 ( 1.148 4.468 -7.179) 8.534 5.869 ( -1.395 -1.971 -0.053) 2.415 6.024 ( 3.717 0.187 -0.958) 3.843 6.148 ( 7.480 -8.777 -0.339) 11.537 6.365 ( 0.302 -0.671 6.003) 6.048 6.535 ( -0.814 -8.263 2.062) 8.555 6.657 ( 2.555 4.621 7.949) 9.543 7.031 ( -6.256 0.816 4.408) 7.696 7.116 ( -7.248 10.618 -2.053) 13.018 7.261 ( 1.642 2.789 -2.945) 4.376 7.492 ( -2.572 -0.421 -7.237) 7.692 7.807 ( -2.627 0.214 -3.217) 4.158 7.945 ( -2.167 -4.126 -2.661) 5.367 8.014 ( 0.586 2.291 -2.074) 3.145 8.112 ( 3.963 -3.063 0.897) 5.089 8.231 ( 3.273 -1.809 -0.913) 3.849 8.267 ( 5.061 1.349 -1.476) 5.441 8.327 ( 4.298 -4.108 -2.936) 6.631 8.627 ( -0.235 1.609 -4.631) 4.908 8.828 ( -1.015 1.178 5.070) 5.303 8.989 ( 0.853 -4.569 -0.647) 4.693 9.074 ( -0.728 2.033 -3.163) 3.830 9.146 ( -1.249 -1.873 7.086) 7.435 9.161 ( -1.042 -1.372 3.451) 3.857 9.171 ( -1.819 1.701 7.788) 8.177 9.303 ( 0.507 -1.051 2.020) 2.332 9.551 ( 0.443 -2.447 2.698) 3.669 9.772 ( 0.015 6.249 2.732) 6.820 10.056 ( -0.088 -1.620 -2.930) 3.349 10.087 ( -0.285 0.140 0.200) 0.376 10.243 ( -9.270 -2.660 4.774) 10.761 10.359 ( 4.654 2.482 6.878) 8.667 10.615 ( -0.786 7.808 3.165) 8.461 11.101 ( -0.979 0.808 8.063) 8.163 11.179 ( -0.430 0.642 4.871) 4.932 11.313 ( -0.614 -2.435 3.251) 4.108 12.354 ( -0.056 6.503 -2.405) 6.934 12.748 ( -3.254 -9.212 -2.090) 9.991 12.903 ( 10.302 -1.050 -2.094) 10.565 13.080 ( -1.534 1.845 -2.648) 3.573 13.131 ( -0.452 0.117 -5.908) 5.927 13.237 ( -1.095 -0.805 -2.267) 2.643 ======================= Grid point 87 (23/55) ======================= q-point: (-0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -9.688 -12.034 6.548) 16.780 1.431 ( -15.027 -0.026 7.040) 16.594 1.552 ( -14.728 -1.512 29.254) 32.787 1.737 ( -13.405 0.241 3.558) 13.871 2.130 ( -2.010 -3.051 1.754) 4.052 2.276 ( 4.101 -2.470 8.719) 9.947 2.555 ( 10.611 -10.260 -1.826) 14.873 2.722 ( -14.502 -4.035 6.748) 16.496 2.776 ( -2.685 11.233 8.011) 14.056 2.927 ( -3.780 -9.278 0.402) 10.027 3.174 ( 3.646 6.912 -0.789) 7.854 3.363 ( -4.856 10.501 -3.786) 12.173 3.476 ( 1.012 0.076 -2.024) 2.264 3.620 ( 4.720 3.967 -1.408) 6.325 3.657 ( -9.797 2.906 2.058) 10.424 3.945 ( -0.203 -4.037 0.040) 4.042 3.996 ( 1.399 -2.645 -0.107) 2.994 4.072 ( -4.119 -0.983 3.259) 5.344 4.355 ( 11.201 -2.492 5.710) 12.817 4.501 ( 8.179 1.376 -2.330) 8.616 4.677 ( 6.641 1.640 0.687) 6.875 4.801 ( 5.047 -0.232 -0.330) 5.063 4.948 ( -6.009 0.924 -8.187) 10.197 5.062 ( 3.229 -2.027 -4.698) 6.050 5.177 ( -2.937 -2.101 -14.425) 14.870 5.255 ( -2.636 -0.308 -7.717) 8.161 5.461 ( 2.592 2.441 -3.130) 4.741 5.516 ( -1.505 5.046 -4.733) 7.080 5.547 ( -0.877 -3.020 -3.252) 4.524 5.732 ( 2.931 -0.788 -2.912) 4.207 5.815 ( 1.553 2.515 -5.228) 6.006 5.886 ( 2.145 7.060 -3.240) 8.059 6.090 ( 1.393 2.625 1.881) 3.517 6.192 ( 5.690 -7.532 -0.950) 9.487 6.297 ( -0.183 -7.232 1.674) 7.425 6.475 ( 0.645 -4.679 0.306) 4.733 6.750 ( -0.130 5.556 10.120) 11.546 6.869 ( -7.469 -2.687 3.926) 8.855 7.082 ( -9.256 11.086 -2.901) 14.731 7.363 ( -4.401 -3.659 -5.006) 7.604 7.387 ( 0.230 1.600 -9.025) 9.168 7.716 ( -1.979 -7.086 -2.605) 7.804 7.847 ( -3.108 0.472 0.052) 3.144 8.004 ( -1.447 0.266 0.494) 1.552 8.163 ( 4.217 -5.885 -8.008) 10.796 8.341 ( 2.798 3.176 -2.668) 5.003 8.359 ( 8.607 2.277 1.523) 9.033 8.442 ( 6.752 1.428 0.039) 6.901 8.622 ( -1.268 -0.509 -7.107) 7.237 8.818 ( -2.343 1.939 3.175) 4.397 8.947 ( -0.930 -3.325 -0.149) 3.456 9.029 ( -4.040 0.724 0.933) 4.209 9.068 ( -4.684 -0.284 2.761) 5.444 9.176 ( 1.639 1.473 2.804) 3.566 9.214 ( 1.533 2.677 2.644) 4.062 9.320 ( 3.305 -1.583 1.215) 3.861 9.493 ( -0.496 -4.368 10.809) 11.669 9.802 ( -3.787 2.067 5.007) 6.609 9.987 ( -4.776 -4.566 2.264) 6.984 10.083 ( 0.444 0.540 -2.718) 2.807 10.163 ( 2.440 4.428 -3.147) 5.955 10.462 ( 5.146 0.293 9.784) 11.059 10.676 ( 0.495 3.314 4.623) 5.710 11.072 ( -3.346 0.374 9.361) 9.948 11.145 ( -3.311 -1.721 8.439) 9.228 11.275 ( -1.548 -0.526 0.621) 1.749 12.458 ( 2.915 7.056 -3.372) 8.346 12.621 ( -1.036 -7.651 -3.445) 8.454 12.992 ( -0.611 -0.963 -1.136) 1.610 13.109 ( -1.727 0.809 -5.539) 5.858 13.149 ( 8.025 1.200 -2.911) 8.621 13.189 ( -3.167 -0.949 -1.656) 3.698 ======================= Grid point 92 (24/55) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 0.172 -0.127 9.301) 9.304 1.726 ( 8.497 11.178 7.901) 16.111 1.803 ( 7.463 10.601 22.263) 25.763 1.897 ( 3.071 4.508 3.619) 6.546 2.048 ( -7.135 0.342 8.478) 11.086 2.233 ( -1.342 -13.891 0.796) 13.979 2.372 ( 1.439 7.471 0.021) 7.609 2.633 ( -9.703 -5.091 6.239) 12.609 2.754 ( 1.736 -6.620 7.082) 9.848 3.172 ( 1.829 6.986 -2.993) 7.817 3.282 ( 0.590 6.842 -3.460) 7.690 3.359 ( -0.936 -3.059 2.517) 4.071 3.422 ( 0.630 -7.391 -1.333) 7.536 3.538 ( 2.765 -1.999 3.262) 4.721 3.844 ( -0.516 4.320 -2.794) 5.171 3.956 ( 0.887 -2.499 -0.549) 2.708 3.984 ( 2.289 -3.213 3.943) 5.578 4.213 ( -4.186 2.161 5.694) 7.390 4.260 ( 9.856 16.645 -0.510) 19.351 4.392 ( -3.228 -2.372 -1.330) 4.221 4.636 ( 0.541 1.026 0.023) 1.161 4.661 ( -4.515 -5.037 -0.431) 6.777 4.979 ( -0.711 -1.781 -2.392) 3.066 5.084 ( 1.698 6.000 -10.057) 11.833 5.260 ( 2.287 5.005 -18.159) 18.974 5.271 ( 2.586 -3.444 -2.379) 4.921 5.450 ( -2.542 1.988 -4.446) 5.494 5.524 ( -0.672 -0.640 -6.832) 6.895 5.585 ( 3.880 -4.059 -6.406) 8.519 5.641 ( -4.274 -4.184 -4.178) 7.296 5.822 ( 1.696 -1.320 -4.997) 5.440 5.877 ( -0.784 -3.955 -2.468) 4.728 6.003 ( -5.916 -3.375 1.523) 6.979 6.022 ( -2.922 -5.754 -3.951) 7.567 6.326 ( 0.224 7.489 5.633) 9.373 6.458 ( 3.095 -0.520 1.922) 3.680 6.714 ( -3.861 -6.810 6.690) 10.297 7.008 ( 3.485 10.292 4.269) 11.674 7.252 ( 1.648 2.209 -4.961) 5.675 7.339 ( 0.416 -5.937 -0.910) 6.021 7.535 ( 8.693 8.104 -4.161) 12.592 7.718 ( -2.453 7.470 -4.270) 8.947 7.923 ( 3.837 1.883 -1.850) 4.657 7.977 ( -4.981 2.900 2.300) 6.206 8.069 ( -1.845 -2.559 -4.990) 5.904 8.235 ( -1.804 -6.264 -4.463) 7.900 8.289 ( -3.315 -6.657 2.428) 7.823 8.297 ( -2.625 -7.938 -0.272) 8.366 8.636 ( -0.012 0.502 -7.780) 7.796 8.867 ( 0.639 0.849 0.468) 1.161 8.911 ( -0.642 -0.584 0.996) 1.322 9.075 ( -1.288 -1.229 4.403) 4.749 9.165 ( 0.640 -0.952 7.270) 7.360 9.191 ( 1.628 1.389 8.138) 8.415 9.194 ( 5.781 1.149 -1.480) 6.077 9.262 ( -2.714 0.881 4.913) 5.682 9.494 ( -0.995 2.245 2.494) 3.500 9.834 ( -0.808 1.725 1.092) 2.195 10.035 ( 0.154 -4.475 1.267) 4.654 10.093 ( 1.266 6.422 1.098) 6.637 10.230 ( 4.205 4.342 -0.328) 6.053 10.392 ( -1.213 -2.734 7.547) 8.118 10.703 ( 0.276 1.670 1.880) 2.530 11.107 ( 0.236 0.660 6.326) 6.364 11.186 ( 0.590 2.808 6.712) 7.300 11.286 ( 0.515 -0.962 2.836) 3.039 12.522 ( 3.358 -1.013 -2.420) 4.261 12.544 ( -2.807 2.907 -2.459) 4.730 12.892 ( -5.099 -9.500 -0.736) 10.807 13.098 ( 0.605 0.945 -3.634) 3.804 13.136 ( 0.353 0.530 -5.117) 5.156 13.226 ( 0.820 1.256 -2.477) 2.896 ======================= Grid point 93 (25/55) ======================= q-point: ( 0.38 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 4.347 -7.699 10.198) 13.497 1.830 ( -6.709 9.544 7.028) 13.619 1.944 ( -1.231 1.930 9.691) 9.957 1.978 ( -2.661 -0.451 18.048) 18.248 2.028 ( 6.647 2.065 1.836) 7.199 2.109 ( 0.411 -7.416 8.797) 11.513 2.458 ( -4.393 2.917 1.420) 5.461 2.501 ( 5.778 -2.141 -1.282) 6.294 2.721 ( 3.981 -9.628 7.183) 12.655 3.166 ( 1.449 0.961 1.296) 2.169 3.259 ( 2.089 -6.072 -0.485) 6.439 3.316 ( -3.529 6.835 -2.822) 8.194 3.408 ( -0.124 -0.316 -2.716) 2.737 3.671 ( -7.745 9.964 5.145) 13.629 3.844 ( 1.199 -2.090 -0.896) 2.570 3.870 ( -0.111 0.238 -0.749) 0.794 4.002 ( 2.941 -4.633 2.512) 6.036 4.230 ( -0.092 1.742 4.176) 4.526 4.319 ( -1.312 0.315 0.620) 1.484 4.534 ( 0.241 3.083 -2.529) 3.995 4.598 ( 0.510 3.219 0.915) 3.386 4.629 ( -1.409 -1.985 -0.512) 2.488 5.017 ( -1.488 0.994 -1.823) 2.554 5.102 ( 2.003 1.845 -5.660) 6.281 5.240 ( -5.574 3.408 -5.788) 8.729 5.331 ( -0.318 0.897 -17.950) 17.975 5.448 ( 1.068 4.237 -5.612) 7.113 5.475 ( -2.602 -0.370 -11.227) 11.531 5.565 ( 1.924 -2.120 -4.789) 5.579 5.601 ( 2.569 -6.126 -7.429) 9.966 5.795 ( -1.347 0.822 1.056) 1.899 5.862 ( 2.378 -4.783 -0.260) 5.348 5.943 ( 2.483 -5.327 -3.388) 6.784 5.959 ( 1.673 0.238 -4.331) 4.649 6.402 ( -0.625 6.646 6.429) 9.268 6.529 ( -6.760 -7.569 2.285) 10.402 6.566 ( 8.601 -0.811 5.366) 10.170 7.143 ( -1.895 6.591 3.824) 7.852 7.260 ( -0.731 -0.733 -0.528) 1.162 7.272 ( -1.387 0.223 -2.579) 2.937 7.633 ( -7.667 9.365 -5.149) 13.153 7.833 ( 5.556 -1.448 -6.900) 8.977 7.933 ( -1.078 2.126 0.969) 2.573 7.959 ( 0.119 -0.700 -0.201) 0.738 8.093 ( 0.777 -1.127 2.545) 2.890 8.112 ( 2.723 -6.588 1.690) 7.326 8.198 ( 1.209 -1.194 -4.892) 5.179 8.235 ( 1.173 -4.146 -4.355) 6.126 8.638 ( -0.028 0.287 -6.789) 6.796 8.862 ( -1.120 2.008 1.019) 2.515 8.920 ( 1.747 -3.273 0.228) 3.717 9.034 ( 1.380 -2.197 6.077) 6.608 9.170 ( -0.616 0.419 9.340) 9.370 9.188 ( -0.305 0.381 8.895) 8.908 9.244 ( -3.076 3.777 3.655) 6.090 9.295 ( 0.173 -0.270 -0.927) 0.981 9.494 ( 2.274 -2.073 -0.644) 3.144 9.850 ( -1.717 5.167 1.906) 5.769 9.974 ( 1.793 -6.023 2.535) 6.777 10.167 ( -1.967 4.301 -0.526) 4.758 10.322 ( 1.312 1.994 3.182) 3.978 10.343 ( -2.282 -0.860 4.409) 5.038 10.717 ( -2.107 4.003 1.031) 4.640 11.111 ( 0.077 -0.002 5.787) 5.787 11.211 ( -1.115 2.632 4.906) 5.678 11.278 ( 1.178 -2.809 3.859) 4.916 12.480 ( -5.217 8.592 -1.765) 10.206 12.682 ( 7.043 -5.460 -2.049) 9.144 12.704 ( 0.679 -7.423 -0.836) 7.501 13.118 ( -0.759 1.292 -3.500) 3.807 13.137 ( -0.006 0.009 -4.854) 4.854 13.240 ( 0.045 -0.122 -3.034) 3.037 ======================= Grid point 146 (26/55) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.000 -0.000 21.902) 21.902 0.893 ( 0.000 0.000 21.902) 21.902 1.204 ( 0.000 0.000 15.901) 15.901 1.215 ( 0.000 -0.000 9.235) 9.235 1.974 ( 0.000 -0.000 -12.596) 12.596 1.974 ( 0.000 0.000 -12.596) 12.596 2.148 ( 0.000 -0.000 48.768) 48.768 2.800 ( 0.000 -0.000 6.511) 6.511 3.078 ( 0.000 -0.000 6.474) 6.474 3.078 ( 0.000 -0.000 6.474) 6.474 3.218 ( 0.000 -0.000 1.121) 1.121 3.218 ( 0.000 0.000 1.121) 1.121 3.365 ( 0.000 0.000 -5.249) 5.249 3.802 ( 0.000 -0.000 4.251) 4.251 3.802 ( 0.000 -0.000 4.251) 4.251 3.890 ( 0.000 -0.000 -6.446) 6.446 4.152 ( 0.000 -0.000 -0.222) 0.222 4.152 ( -0.000 0.000 -0.222) 0.222 4.534 ( -0.000 -0.000 0.814) 0.814 4.534 ( 0.000 0.000 0.814) 0.814 4.923 ( 0.000 -0.000 -1.474) 1.474 4.923 ( 0.000 0.000 -1.474) 1.474 5.082 ( 0.000 0.000 0.058) 0.058 5.150 ( 0.000 -0.000 8.399) 8.399 5.388 ( 0.000 -0.000 -2.800) 2.800 5.388 ( 0.000 0.000 -2.800) 2.800 5.402 ( 0.000 0.000 7.544) 7.544 5.572 ( 0.000 -0.000 -15.224) 15.224 5.592 ( 0.000 -0.000 -5.344) 5.344 5.592 ( 0.000 0.000 -5.344) 5.344 5.796 ( 0.000 -0.000 -9.782) 9.782 6.095 ( 0.000 -0.000 6.281) 6.281 6.095 ( -0.000 -0.000 6.281) 6.281 6.224 ( 0.000 -0.000 -17.404) 17.404 6.325 ( 0.000 -0.000 -2.138) 2.138 6.325 ( 0.000 0.000 -2.138) 2.138 6.443 ( 0.000 0.000 -0.293) 0.293 6.488 ( 0.000 0.000 -1.957) 1.957 6.982 ( 0.000 0.000 0.570) 0.570 6.982 ( 0.000 0.000 0.570) 0.570 7.259 ( 0.000 0.000 5.877) 5.877 7.345 ( 0.000 -0.000 -12.909) 12.909 7.345 ( 0.000 -0.000 -12.909) 12.909 7.708 ( 0.000 0.000 -7.961) 7.961 8.385 ( 0.000 -0.000 -2.035) 2.035 8.385 ( 0.000 0.000 -2.035) 2.035 8.507 ( 0.000 -0.000 -4.301) 4.301 8.507 ( 0.000 0.000 -4.301) 4.301 8.780 ( 0.000 0.000 5.489) 5.489 8.803 ( 0.000 0.000 6.873) 6.873 8.858 ( 0.000 -0.000 9.997) 9.997 9.038 ( 0.000 -0.000 3.898) 3.898 9.038 ( 0.000 0.000 3.898) 3.898 9.169 ( 0.000 -0.000 1.041) 1.041 9.169 ( 0.000 0.000 1.041) 1.041 9.436 ( 0.000 0.000 -6.594) 6.594 9.702 ( 0.000 -0.000 8.479) 8.479 10.075 ( 0.000 -0.000 0.404) 0.404 10.075 ( -0.000 0.000 0.404) 0.404 10.210 ( 0.000 -0.000 -4.585) 4.585 10.210 ( 0.000 0.000 -4.585) 4.585 10.804 ( 0.000 0.000 -19.789) 19.789 10.965 ( 0.000 0.000 17.132) 17.132 10.965 ( -0.000 0.000 17.132) 17.132 11.193 ( 0.000 -0.000 15.495) 15.495 11.193 ( -0.000 0.000 15.495) 15.495 12.489 ( 0.000 -0.000 -6.134) 6.134 12.489 ( 0.000 -0.000 -6.134) 6.134 12.805 ( 0.000 -0.000 -11.220) 11.220 12.805 ( 0.000 0.000 -11.220) 11.220 13.101 ( 0.000 0.000 8.138) 8.138 13.484 ( 0.000 0.000 -2.931) 2.931 ======================= Grid point 147 (27/55) ======================= q-point: ( 0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 11.427 6.598 18.125) 22.419 1.232 ( 20.349 11.749 10.639) 25.794 1.270 ( 5.388 3.111 14.640) 15.907 1.420 ( 17.917 10.344 11.434) 23.638 1.965 ( 0.799 0.462 -11.389) 11.426 2.198 ( 4.912 2.836 45.151) 45.506 2.218 ( 18.008 10.397 -9.900) 23.030 2.704 ( -7.132 -4.118 5.787) 10.065 2.988 ( -2.845 -1.643 5.420) 6.338 3.088 ( -2.134 -1.232 7.737) 8.119 3.172 ( -3.809 -2.199 -0.907) 4.491 3.386 ( 8.885 5.130 -0.508) 10.272 3.417 ( 5.496 3.173 -0.486) 6.365 3.723 ( -3.946 -2.278 3.997) 6.061 3.799 ( 0.480 0.277 1.697) 1.786 3.888 ( -2.155 -1.244 -2.422) 3.472 4.013 ( -6.172 -3.563 1.398) 7.263 4.209 ( -1.373 -0.793 -2.586) 3.033 4.503 ( -0.282 -0.163 0.935) 0.990 4.545 ( -1.186 -0.685 -0.793) 1.582 4.848 ( -5.510 -3.181 -1.563) 6.551 4.934 ( 1.499 0.865 -5.986) 6.231 5.033 ( -6.941 -4.008 1.353) 8.128 5.058 ( -10.794 -6.232 2.130) 12.645 5.187 ( -11.318 -6.535 2.614) 13.328 5.225 ( -6.429 -3.712 -9.782) 12.281 5.436 ( -0.120 -0.069 -2.643) 2.646 5.485 ( -3.004 -1.734 -4.565) 5.733 5.503 ( 0.064 0.037 1.110) 1.113 5.759 ( 4.227 2.441 -8.055) 9.419 5.809 ( -0.926 -0.535 -10.153) 10.209 5.990 ( -5.507 -3.179 -4.020) 7.523 6.073 ( -1.617 -0.933 5.786) 6.080 6.259 ( -0.241 -0.139 -0.801) 0.848 6.317 ( 1.775 1.025 -1.254) 2.403 6.346 ( 3.596 2.076 -4.589) 6.189 6.548 ( 3.372 1.947 -0.230) 3.901 6.693 ( 15.469 8.931 0.247) 17.864 6.913 ( -0.909 -0.525 -2.188) 2.427 7.075 ( 5.157 2.977 5.655) 8.212 7.240 ( 0.995 0.574 -7.189) 7.280 7.315 ( -0.027 -0.016 -12.236) 12.236 7.628 ( 13.959 8.059 -7.576) 17.811 7.762 ( 3.445 1.989 -6.715) 7.805 8.282 ( -8.087 -4.669 2.365) 9.633 8.404 ( 0.119 0.069 -3.218) 3.221 8.456 ( -1.602 -0.925 -4.003) 4.410 8.524 ( 0.757 0.437 -4.452) 4.537 8.750 ( -3.750 -2.165 6.862) 8.114 8.794 ( -0.406 -0.234 3.304) 3.338 8.845 ( 0.045 0.026 7.648) 7.648 9.034 ( 1.505 0.869 4.927) 5.224 9.116 ( 5.159 2.979 3.034) 6.686 9.180 ( 0.400 0.231 -1.245) 1.328 9.191 ( 1.959 1.131 2.406) 3.302 9.381 ( -4.028 -2.326 -6.444) 7.947 9.726 ( 1.771 1.022 9.185) 9.409 9.920 ( -11.172 -6.450 3.725) 13.427 10.048 ( -1.851 -1.069 3.638) 4.219 10.093 ( -3.731 -2.154 -3.732) 5.700 10.289 ( 2.375 1.371 -4.865) 5.585 10.866 ( -4.603 -2.658 17.317) 18.114 10.880 ( 1.905 1.100 -11.274) 11.487 10.990 ( 0.854 0.493 9.917) 9.966 11.237 ( 1.997 1.153 13.212) 13.411 11.241 ( 4.527 2.613 12.596) 13.637 12.466 ( -1.843 -1.064 -5.138) 5.561 12.489 ( 0.258 0.149 -5.723) 5.731 12.831 ( 1.974 1.139 -9.751) 10.014 12.834 ( 2.431 1.404 -11.179) 11.526 13.120 ( 1.482 0.855 6.367) 6.592 13.418 ( -5.124 -2.959 -1.580) 6.124 ======================= Grid point 148 (28/55) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 14.347 8.283 11.171) 19.981 1.461 ( 11.571 6.680 13.337) 18.878 1.577 ( 10.505 6.065 3.907) 12.744 1.879 ( 11.891 6.865 3.959) 14.290 2.083 ( 11.051 6.381 4.303) 13.467 2.408 ( 13.293 7.675 29.249) 33.032 2.482 ( -10.263 -5.925 2.517) 12.115 2.684 ( 17.116 9.882 -3.863) 20.138 2.952 ( -0.060 -0.034 4.682) 4.683 3.018 ( -8.026 -4.634 5.404) 10.728 3.074 ( 1.819 1.050 10.350) 10.561 3.531 ( 2.510 1.449 -2.576) 3.878 3.536 ( 4.167 2.406 -0.374) 4.827 3.683 ( -3.707 -2.141 8.158) 9.213 3.766 ( -4.290 -2.477 -1.392) 5.145 3.847 ( 3.410 1.969 -0.979) 4.057 3.958 ( 1.723 0.995 1.501) 2.493 4.096 ( -5.054 -2.918 -3.933) 7.038 4.445 ( -7.366 -4.253 -3.837) 9.331 4.517 ( -0.318 -0.184 0.108) 0.383 4.723 ( -12.659 -7.309 -0.136) 14.618 4.738 ( -4.206 -2.428 -3.912) 6.236 4.810 ( -7.697 -4.444 -6.820) 11.203 4.907 ( -6.781 -3.915 -2.336) 8.171 5.030 ( 0.881 0.508 -5.310) 5.406 5.127 ( -3.554 -2.052 -10.811) 11.563 5.447 ( -2.231 -1.288 -1.738) 3.108 5.478 ( 1.314 0.759 -3.163) 3.508 5.518 ( 2.162 1.248 0.134) 2.500 5.708 ( -6.351 -3.667 -13.106) 15.019 5.794 ( -0.618 -0.357 -6.516) 6.555 5.869 ( -5.558 -3.209 -4.877) 8.060 6.041 ( -0.775 -0.448 4.262) 4.355 6.280 ( 2.687 1.551 5.609) 6.410 6.399 ( 4.219 2.436 0.776) 4.933 6.411 ( 1.012 0.584 -2.240) 2.527 6.647 ( 5.613 3.241 0.854) 6.537 6.842 ( 0.701 0.405 -0.505) 0.954 7.130 ( 14.346 8.283 -4.043) 17.052 7.152 ( -2.189 -1.264 3.280) 4.141 7.315 ( 7.183 4.147 -4.825) 9.595 7.345 ( 2.903 1.676 -10.327) 10.858 7.830 ( 2.162 1.248 -4.693) 5.316 7.867 ( 4.803 2.773 -7.364) 9.218 8.058 ( -8.622 -4.978 7.589) 12.518 8.368 ( -3.231 -1.865 -4.329) 5.714 8.445 ( -0.395 -0.228 -5.584) 5.602 8.550 ( 1.249 0.721 -1.957) 2.431 8.653 ( -4.590 -2.650 5.227) 7.443 8.756 ( -0.745 -0.430 4.308) 4.393 8.887 ( 2.699 1.558 1.045) 3.287 9.102 ( 4.024 2.323 4.564) 6.513 9.167 ( -1.793 -1.035 -2.830) 3.506 9.247 ( 2.966 1.713 6.099) 6.995 9.273 ( 6.988 4.034 0.528) 8.086 9.311 ( -0.600 -0.346 -2.733) 2.820 9.686 ( -8.317 -4.802 6.825) 11.782 9.760 ( 0.285 0.165 4.496) 4.508 9.999 ( -1.906 -1.100 10.206) 10.441 10.022 ( -1.848 -1.067 -4.143) 4.660 10.332 ( 1.946 1.123 -3.443) 4.111 10.765 ( -4.053 -2.340 15.396) 16.092 10.810 ( -5.784 -3.340 9.548) 11.652 11.066 ( 3.925 2.266 -5.556) 7.170 11.268 ( 0.493 0.285 9.413) 9.430 11.342 ( 3.375 1.949 5.926) 7.093 12.399 ( -3.763 -2.173 -2.550) 5.038 12.528 ( 3.403 1.965 -4.108) 5.685 12.893 ( 2.191 1.265 -10.970) 11.258 12.898 ( 3.496 2.018 -6.955) 8.041 13.157 ( 1.441 0.832 2.384) 2.907 13.267 ( -7.446 -4.299 -0.279) 8.602 ======================= Grid point 149 (29/55) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 6.425 3.709 7.630) 10.642 1.740 ( 3.617 2.089 2.220) 4.730 1.837 ( 18.965 10.949 9.976) 24.064 2.014 ( 3.012 1.739 -7.130) 7.933 2.225 ( -10.272 -5.930 -1.420) 11.945 2.341 ( 9.509 5.490 30.325) 32.252 2.651 ( 2.053 1.185 14.216) 14.412 2.855 ( -3.828 -2.210 4.949) 6.636 2.908 ( 2.649 1.529 1.031) 3.228 3.020 ( 4.168 2.406 5.773) 7.516 3.237 ( 11.158 6.442 8.740) 15.568 3.446 ( -10.947 -6.320 12.625) 17.865 3.515 ( -3.037 -1.753 -7.387) 8.177 3.582 ( -5.956 -3.439 -1.514) 7.042 3.740 ( 3.096 1.788 -1.800) 4.003 3.863 ( -1.170 -0.676 -0.119) 1.357 4.093 ( 8.639 4.988 3.004) 10.418 4.134 ( 5.686 3.283 -3.117) 7.268 4.346 ( 1.398 0.807 -1.281) 2.060 4.424 ( -5.789 -3.342 5.108) 8.412 4.490 ( -8.223 -4.748 2.720) 9.877 4.666 ( 0.238 0.138 -6.802) 6.808 4.765 ( 1.626 0.939 -17.224) 17.326 4.811 ( -0.315 -0.182 -4.848) 4.862 5.057 ( -2.062 -1.190 -8.804) 9.121 5.060 ( -0.176 -0.102 -14.495) 14.496 5.323 ( -7.028 -4.058 -1.982) 8.354 5.398 ( -10.115 -5.840 -9.782) 15.235 5.557 ( 0.356 0.205 -2.804) 2.834 5.631 ( 0.363 0.210 -8.308) 8.319 5.750 ( -3.054 -1.763 -3.222) 4.777 5.763 ( -1.528 -0.882 -4.178) 4.535 6.042 ( 0.801 0.463 3.396) 3.520 6.329 ( -0.618 -0.357 1.311) 1.492 6.459 ( 5.558 3.209 5.901) 8.719 6.477 ( 2.025 1.169 1.464) 2.758 6.799 ( 6.801 3.927 -1.034) 7.921 6.867 ( 1.272 0.734 -1.333) 1.984 7.018 ( -7.750 -4.475 1.339) 9.049 7.332 ( 2.728 1.575 -6.852) 7.542 7.466 ( 2.460 1.420 1.011) 3.015 7.514 ( 11.052 6.381 -7.947) 15.034 7.763 ( -6.848 -3.954 -0.041) 7.908 7.875 ( 1.987 1.147 -3.310) 4.028 8.057 ( 4.807 2.775 2.085) 5.930 8.279 ( -3.724 -2.150 -3.355) 5.454 8.387 ( -4.405 -2.543 -5.244) 7.306 8.519 ( -6.604 -3.813 5.470) 9.385 8.570 ( 0.249 0.144 -1.607) 1.632 8.808 ( 4.514 2.606 2.545) 5.801 8.954 ( 2.554 1.474 -1.801) 3.455 9.129 ( -0.958 -0.553 0.131) 1.114 9.196 ( 3.132 1.808 -0.451) 3.645 9.305 ( 1.152 0.665 9.267) 9.362 9.346 ( 2.698 1.558 5.471) 6.296 9.386 ( 1.233 0.712 -1.324) 1.944 9.538 ( -3.210 -1.853 6.916) 7.847 9.727 ( -2.019 -1.166 0.581) 2.403 9.968 ( -1.286 -0.742 6.405) 6.574 10.041 ( 3.606 2.082 -5.122) 6.601 10.415 ( 5.505 3.178 2.925) 6.997 10.657 ( -6.604 -3.813 13.186) 15.232 10.667 ( -4.736 -2.734 13.473) 14.540 11.146 ( 2.823 1.630 -4.140) 5.270 11.258 ( -1.097 -0.633 5.450) 5.595 11.385 ( 0.366 0.211 -0.214) 0.474 12.309 ( -3.386 -1.955 0.706) 3.973 12.647 ( 6.572 3.794 -2.049) 7.860 12.926 ( 0.416 0.240 -10.045) 10.057 12.977 ( 2.883 1.665 -3.990) 5.196 13.085 ( -7.731 -4.463 -0.447) 8.938 13.181 ( 0.548 0.316 -2.004) 2.102 ======================= Grid point 150 (30/55) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -3.773 -2.178 7.193) 8.409 1.778 ( 0.430 0.248 2.457) 2.507 1.977 ( -9.359 -5.404 -2.960) 11.205 2.071 ( 2.374 1.371 -3.283) 4.277 2.346 ( 21.607 12.475 5.929) 25.644 2.506 ( -2.311 -1.334 28.970) 29.093 2.583 ( 2.721 1.571 19.707) 19.956 2.799 ( -3.607 -2.082 -1.985) 4.614 2.862 ( -9.328 -5.386 7.252) 12.985 3.034 ( 0.975 0.563 1.874) 2.186 3.324 ( -4.007 -2.313 -6.900) 8.307 3.341 ( 2.296 1.326 14.309) 14.553 3.438 ( -3.209 -1.853 0.479) 3.736 3.542 ( 1.852 1.069 2.511) 3.299 3.803 ( -0.146 -0.084 0.176) 0.244 3.868 ( 2.015 1.163 0.228) 2.338 4.103 ( -4.990 -2.881 2.710) 6.367 4.181 ( -0.362 -0.209 5.679) 5.694 4.349 ( -2.398 -1.385 -0.389) 2.796 4.411 ( 1.845 1.065 -2.441) 3.240 4.521 ( 8.791 5.075 -0.265) 10.154 4.732 ( 4.026 2.325 -5.854) 7.476 4.832 ( -3.035 -1.752 -10.909) 11.458 4.859 ( 5.140 2.967 -16.591) 17.621 4.977 ( -1.912 -1.104 -6.361) 6.733 5.047 ( -0.586 -0.338 -7.695) 7.725 5.145 ( -5.371 -3.101 -12.145) 13.637 5.232 ( 0.119 0.069 -10.313) 10.314 5.547 ( -0.430 -0.249 -4.180) 4.210 5.596 ( -2.100 -1.213 -3.026) 3.878 5.719 ( -2.561 -1.479 -1.706) 3.414 5.769 ( 2.478 1.431 -5.965) 6.616 6.076 ( 1.979 1.142 2.795) 3.610 6.281 ( -2.514 -1.451 0.331) 2.922 6.489 ( -0.970 -0.560 1.813) 2.131 6.637 ( 7.615 4.396 6.089) 10.695 6.826 ( -6.277 -3.624 2.950) 7.825 6.884 ( -0.103 -0.060 -1.725) 1.729 6.958 ( 5.522 3.188 -3.199) 7.133 7.339 ( -10.228 -5.905 4.489) 12.635 7.346 ( -0.834 -0.481 -8.587) 8.641 7.741 ( 2.515 1.452 0.006) 2.904 7.763 ( 8.912 5.145 -8.510) 13.353 7.915 ( 0.879 0.507 -3.408) 3.556 8.194 ( 6.139 3.545 1.506) 7.247 8.210 ( -2.431 -1.403 -0.612) 2.873 8.274 ( -4.199 -2.424 -5.810) 7.567 8.369 ( -4.242 -2.449 3.759) 6.175 8.585 ( 1.176 0.679 0.916) 1.638 8.915 ( 3.797 2.192 1.354) 4.588 8.974 ( -1.476 -0.852 -0.501) 1.776 9.092 ( -3.130 -1.807 1.433) 3.887 9.228 ( 0.223 0.129 -0.890) 0.927 9.267 ( -3.278 -1.892 1.566) 4.096 9.324 ( -4.777 -2.758 7.593) 9.385 9.400 ( 1.132 0.654 9.749) 9.836 9.594 ( 6.275 3.623 3.099) 7.881 9.731 ( 2.817 1.626 1.549) 3.603 9.929 ( -1.398 -0.807 -2.889) 3.309 10.112 ( -0.009 -0.005 -4.014) 4.014 10.512 ( -8.587 -4.958 12.366) 15.851 10.566 ( 0.580 0.335 14.946) 14.961 10.578 ( 7.274 4.200 7.862) 11.505 11.190 ( 0.639 0.369 -3.306) 3.387 11.242 ( 0.181 0.104 4.005) 4.011 11.371 ( -1.214 -0.701 -3.291) 3.577 12.266 ( 0.023 0.013 2.254) 2.254 12.819 ( 7.093 4.095 -1.444) 8.316 12.859 ( -6.280 -3.626 -1.590) 7.424 12.974 ( -0.577 -0.333 -8.158) 8.185 13.013 ( -0.167 -0.097 -2.534) 2.541 13.186 ( 0.034 0.020 -4.136) 4.136 ======================= Grid point 152 (31/55) ======================= q-point: (-0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -8.856 -5.113 6.303) 12.013 1.728 ( -11.185 -6.458 3.760) 13.452 1.742 ( -4.605 -2.659 2.404) 5.836 2.122 ( -0.325 -0.188 4.135) 4.152 2.336 ( -7.210 -4.163 24.490) 25.866 2.614 ( -3.665 -2.116 -7.287) 8.427 2.620 ( -6.503 -3.755 11.416) 13.664 2.831 ( 9.096 5.252 20.441) 22.981 2.855 ( 15.121 8.730 2.969) 17.711 3.019 ( -1.147 -0.662 -0.997) 1.658 3.116 ( -18.312 -10.572 2.575) 21.301 3.360 ( -1.392 -0.804 6.550) 6.745 3.433 ( -4.422 -2.553 -0.925) 5.189 3.520 ( 7.870 4.544 3.068) 9.591 3.700 ( -6.670 -3.851 2.287) 8.034 3.909 ( 0.935 0.540 0.594) 1.232 4.107 ( 2.407 1.390 0.291) 2.795 4.194 ( -2.149 -1.241 4.666) 5.285 4.354 ( 6.340 3.661 -1.636) 7.502 4.436 ( 1.768 1.021 -1.909) 2.795 4.642 ( 1.923 1.110 -1.135) 2.494 4.697 ( -1.998 -1.153 -9.891) 10.156 4.766 ( -2.953 -1.705 -14.866) 15.252 4.864 ( 0.751 0.434 -10.554) 10.590 5.030 ( 1.067 0.616 -4.357) 4.528 5.065 ( 5.186 2.994 -8.789) 10.635 5.294 ( 4.507 2.602 -7.279) 8.948 5.301 ( 10.409 6.010 -4.650) 12.887 5.564 ( 2.003 1.156 -6.986) 7.359 5.589 ( 2.138 1.235 -3.452) 4.244 5.641 ( -3.984 -2.300 0.243) 4.607 5.807 ( 0.669 0.386 -5.088) 5.146 6.122 ( 1.659 0.958 2.974) 3.538 6.234 ( -1.243 -0.718 -0.512) 1.524 6.441 ( -2.721 -1.571 1.403) 3.441 6.619 ( -6.047 -3.491 -1.845) 7.222 6.854 ( -2.517 -1.453 -2.576) 3.884 6.861 ( 5.324 3.074 11.146) 12.729 7.065 ( -0.273 -0.157 1.045) 1.091 7.104 ( -5.572 -3.217 -4.201) 7.684 7.309 ( -2.443 -1.411 -8.537) 8.991 7.783 ( -7.273 -4.199 -7.125) 11.013 7.794 ( 1.309 0.756 -0.588) 1.622 7.950 ( 1.238 0.715 -3.047) 3.365 8.181 ( -1.706 -0.985 -3.147) 3.713 8.194 ( 2.481 1.432 -0.748) 2.961 8.354 ( 5.511 3.182 -0.524) 6.385 8.386 ( 4.549 2.626 2.240) 5.710 8.615 ( 0.886 0.511 2.940) 3.112 8.886 ( -4.786 -2.763 -2.210) 5.952 8.970 ( 0.504 0.291 2.933) 2.990 9.013 ( -1.758 -1.015 -1.253) 2.386 9.165 ( -5.435 -3.138 2.352) 6.702 9.236 ( 0.538 0.310 3.274) 3.333 9.250 ( -1.135 -0.656 3.379) 3.625 9.372 ( -3.400 -1.963 4.871) 6.256 9.745 ( 5.393 3.114 9.023) 10.964 9.828 ( 4.530 2.615 2.970) 6.015 9.935 ( 1.987 1.147 -5.639) 6.087 10.060 ( -1.688 -0.975 -3.551) 4.051 10.258 ( -11.830 -6.830 10.801) 17.415 10.665 ( 5.848 3.376 14.257) 15.775 10.747 ( 6.673 3.853 10.838) 13.298 11.165 ( -2.758 -1.592 -7.965) 8.578 11.261 ( 0.811 0.468 6.575) 6.641 11.345 ( -0.983 -0.567 0.533) 1.254 12.310 ( 3.468 2.002 0.439) 4.029 12.683 ( -7.132 -4.117 -1.229) 8.326 12.929 ( 0.193 0.112 -10.560) 10.562 12.970 ( -3.163 -1.826 -4.666) 5.926 13.055 ( 7.934 4.581 -0.025) 9.161 13.182 ( -0.565 -0.326 -1.491) 1.627 ======================= Grid point 153 (32/55) ======================= q-point: (-0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -11.507 -6.644 10.943) 17.214 1.476 ( -10.017 -5.783 10.518) 15.634 1.540 ( -12.429 -7.176 4.463) 15.030 1.964 ( -12.170 -7.026 14.552) 20.230 2.161 ( -8.935 -5.158 4.320) 11.185 2.514 ( -6.051 -3.494 4.661) 8.399 2.525 ( -21.690 -12.523 21.120) 32.762 2.711 ( 6.593 3.806 -1.377) 7.736 2.713 ( -10.739 -6.200 -1.537) 12.495 3.075 ( 10.493 6.058 11.457) 16.675 3.294 ( -1.461 -0.843 6.607) 6.819 3.339 ( 13.488 7.787 3.937) 16.065 3.385 ( -1.521 -0.878 -2.163) 2.786 3.499 ( -8.779 -5.068 -0.096) 10.137 3.739 ( 8.064 4.656 1.245) 9.395 3.914 ( -1.407 -0.812 -1.059) 1.940 4.096 ( -1.878 -1.084 1.053) 2.411 4.147 ( 0.710 0.410 4.022) 4.104 4.513 ( 3.279 1.893 -0.805) 3.870 4.543 ( 2.954 1.706 -8.471) 9.132 4.729 ( 1.566 0.904 -13.743) 13.861 4.734 ( 9.693 5.596 -1.407) 11.281 4.792 ( 10.665 6.157 -3.061) 12.689 4.937 ( 4.533 2.617 -6.934) 8.688 5.009 ( -1.786 -1.031 -1.743) 2.700 5.199 ( 5.605 3.236 -3.770) 7.490 5.375 ( 1.540 0.889 -2.061) 2.722 5.496 ( 6.223 3.593 -3.683) 8.075 5.538 ( -4.011 -2.316 3.347) 5.715 5.627 ( 2.334 1.347 -10.297) 10.644 5.703 ( 6.244 3.605 -5.279) 8.936 5.825 ( 2.229 1.287 -4.882) 5.518 6.134 ( -0.945 -0.546 4.263) 4.400 6.228 ( 0.730 0.422 -2.739) 2.865 6.387 ( -1.570 -0.906 -0.217) 1.826 6.481 ( -5.713 -3.299 -0.681) 6.632 6.765 ( -5.255 -3.034 -3.050) 6.791 6.832 ( -9.795 -5.655 6.038) 12.821 6.951 ( 0.148 0.086 5.425) 5.428 7.154 ( 1.817 1.049 -10.610) 10.815 7.214 ( -5.809 -3.354 -4.749) 8.219 7.582 ( -8.026 -4.634 -8.090) 12.302 7.761 ( -4.944 -2.854 -5.374) 7.840 7.915 ( -4.082 -2.357 -3.410) 5.817 8.217 ( 4.964 2.866 1.619) 5.957 8.276 ( 3.546 2.048 -1.173) 4.260 8.440 ( 1.742 1.006 -2.590) 3.280 8.481 ( 1.626 0.939 -4.317) 4.708 8.648 ( 3.321 1.917 8.912) 9.701 8.798 ( -1.990 -1.149 0.316) 2.320 8.945 ( -2.512 -1.450 1.963) 3.503 9.054 ( 4.442 2.565 -1.096) 5.245 9.057 ( -3.125 -1.804 3.733) 5.192 9.218 ( -3.640 -2.102 4.515) 6.169 9.227 ( -1.250 -0.721 1.662) 2.201 9.313 ( 0.923 0.533 -4.085) 4.221 9.836 ( 3.670 2.119 11.359) 12.124 9.872 ( -3.742 -2.160 9.844) 10.751 9.996 ( 2.777 1.604 -4.412) 5.455 10.060 ( -1.542 -0.890 3.278) 3.730 10.100 ( 4.219 2.436 -3.912) 6.248 10.786 ( 4.278 2.470 15.360) 16.135 10.883 ( 4.903 2.831 13.003) 14.181 11.072 ( -5.025 -2.901 -14.120) 15.266 11.258 ( -1.221 -0.705 10.912) 11.002 11.314 ( -1.946 -1.124 7.115) 7.462 12.404 ( 3.942 2.276 -2.857) 5.374 12.544 ( -4.409 -2.546 -3.405) 6.125 12.884 ( -3.702 -2.137 -7.660) 8.772 12.903 ( -1.969 -1.137 -10.961) 11.194 13.157 ( -1.471 -0.849 2.773) 3.252 13.251 ( 8.126 4.691 0.068) 9.383 ======================= Grid point 154 (33/55) ======================= q-point: (-0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -8.835 -5.101 17.992) 20.683 1.202 ( -15.983 -9.228 10.517) 21.242 1.280 ( -6.281 -3.626 14.619) 16.319 1.489 ( -23.462 -13.546 12.750) 29.942 2.007 ( -2.984 -1.723 -11.103) 11.625 2.174 ( -15.757 -9.097 -10.558) 21.036 2.202 ( -5.762 -3.327 44.955) 45.444 2.713 ( 5.225 3.017 7.388) 9.539 2.922 ( 8.427 4.865 2.568) 10.064 3.195 ( -4.915 -2.838 7.493) 9.400 3.264 ( 2.937 1.695 0.791) 3.482 3.289 ( -7.638 -4.410 0.428) 8.830 3.346 ( -0.310 -0.179 -0.251) 0.437 3.645 ( 10.719 6.189 2.874) 12.707 3.845 ( -3.167 -1.828 2.558) 4.463 3.882 ( 3.051 1.762 -2.852) 4.533 4.082 ( 1.052 0.607 -0.830) 1.471 4.188 ( 1.062 0.613 1.492) 1.931 4.527 ( -1.183 -0.683 -3.075) 3.365 4.549 ( 0.098 0.056 0.750) 0.758 4.830 ( 5.696 3.289 -5.729) 8.723 4.950 ( -0.458 -0.264 0.557) 0.768 5.048 ( 3.759 2.171 -3.687) 5.695 5.050 ( 10.452 6.034 1.409) 12.151 5.118 ( 14.481 8.361 -3.325) 17.048 5.318 ( 4.897 2.827 -0.788) 5.709 5.390 ( 2.056 1.187 -1.870) 3.022 5.471 ( -1.501 -0.866 2.778) 3.274 5.610 ( 3.050 1.761 -4.319) 5.573 5.653 ( -0.535 -0.309 -10.667) 10.685 5.785 ( 1.449 0.836 -5.703) 5.943 5.975 ( 8.626 4.980 -7.260) 12.325 6.092 ( -1.709 -0.987 5.791) 6.118 6.260 ( 1.634 0.943 -4.046) 4.464 6.346 ( -5.790 -3.343 -1.759) 6.913 6.355 ( -1.577 -0.910 -1.673) 2.472 6.598 ( -8.717 -5.033 1.520) 10.179 6.600 ( -8.677 -5.010 -1.765) 10.174 6.941 ( -0.400 -0.231 3.298) 3.330 7.076 ( -4.921 -2.841 -0.454) 5.701 7.184 ( 1.700 0.981 -8.910) 9.123 7.433 ( -4.904 -2.831 -11.396) 12.725 7.557 ( -11.683 -6.745 -6.455) 14.955 7.785 ( -5.805 -3.351 -6.236) 9.155 8.346 ( 2.297 1.326 -1.171) 2.899 8.355 ( 4.534 2.618 0.972) 5.325 8.468 ( 1.927 1.113 -4.064) 4.633 8.492 ( 0.386 0.223 -4.371) 4.393 8.748 ( 4.104 2.369 7.760) 9.093 8.787 ( 0.207 0.120 3.101) 3.110 8.877 ( -2.427 -1.401 6.466) 7.047 9.021 ( -0.305 -0.176 4.160) 4.175 9.107 ( -3.349 -1.933 4.340) 5.813 9.155 ( 1.433 0.828 -0.245) 1.673 9.193 ( -1.443 -0.833 0.588) 1.767 9.383 ( 3.762 2.172 -6.645) 7.939 9.745 ( -4.134 -2.387 10.450) 11.489 9.963 ( 6.939 4.006 6.502) 10.319 10.057 ( 1.894 1.093 -0.559) 2.257 10.114 ( 3.762 2.172 -3.570) 5.623 10.198 ( 3.339 1.928 -3.942) 5.514 10.870 ( 2.605 1.504 12.744) 13.095 10.932 ( -6.144 -3.547 -14.118) 15.800 10.971 ( 2.320 1.339 15.134) 15.369 11.211 ( -2.233 -1.289 14.681) 14.906 11.252 ( -3.086 -1.782 12.546) 13.042 12.473 ( 1.771 1.022 -5.313) 5.693 12.486 ( -0.657 -0.379 -5.431) 5.484 12.818 ( -1.703 -0.983 -10.145) 10.334 12.846 ( -2.604 -1.503 -10.954) 11.359 13.120 ( -1.468 -0.848 6.466) 6.684 13.415 ( 5.483 3.165 -1.468) 6.499 ======================= Grid point 156 (34/55) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 10.429 9.058 13.622) 19.400 1.381 ( 3.702 8.121 12.056) 15.000 1.516 ( 10.747 15.277 5.649) 19.514 1.856 ( 9.369 22.620 17.015) 29.815 2.018 ( -0.763 5.455 -8.174) 9.856 2.337 ( 3.905 11.390 30.266) 32.573 2.527 ( 11.611 15.154 -4.094) 19.525 2.617 ( -4.116 -0.868 7.463) 8.567 2.829 ( 1.073 -9.374 -0.022) 9.435 3.128 ( -3.953 3.498 8.522) 10.025 3.205 ( -4.771 -1.305 5.510) 7.405 3.407 ( 3.659 1.704 2.108) 4.553 3.467 ( 6.243 2.097 -0.489) 6.604 3.579 ( 8.213 -10.317 0.851) 13.214 3.826 ( 0.156 -4.377 -1.097) 4.515 3.864 ( -3.925 4.184 2.024) 6.083 3.997 ( -5.453 0.653 1.132) 5.607 4.150 ( -3.210 -3.284 -0.163) 4.595 4.501 ( -1.603 -1.580 -0.754) 2.374 4.531 ( -4.710 -1.507 -5.585) 7.460 4.747 ( -1.847 -4.711 -7.631) 9.156 4.812 ( -5.002 -10.249 -3.391) 11.898 4.870 ( -6.417 -12.115 0.685) 13.727 4.966 ( -3.542 -1.089 -3.621) 5.181 5.056 ( 2.371 -4.999 -7.923) 9.663 5.148 ( -8.240 -3.048 -3.241) 9.365 5.424 ( 2.629 0.773 -2.626) 3.795 5.473 ( -2.195 0.128 1.004) 2.418 5.537 ( 1.692 -1.259 -1.825) 2.789 5.701 ( 0.807 -2.709 -4.777) 5.551 5.749 ( -1.441 -5.793 -9.414) 11.147 5.907 ( 1.659 -4.521 -6.597) 8.168 6.116 ( -2.780 2.083 1.636) 3.839 6.232 ( 0.700 -0.422 1.530) 1.735 6.280 ( -1.198 -2.686 0.276) 2.954 6.412 ( -0.711 2.603 -2.210) 3.488 6.715 ( 0.567 12.321 3.750) 12.892 6.872 ( 10.219 7.063 0.712) 12.443 6.968 ( 3.714 3.902 -2.300) 5.857 7.160 ( 4.334 5.490 2.881) 7.564 7.203 ( 2.919 -1.472 -10.615) 11.107 7.436 ( -4.315 8.163 -9.374) 13.158 7.784 ( 8.144 5.939 -6.783) 12.149 7.840 ( -1.003 4.378 -4.467) 6.335 8.180 ( -8.354 -4.533 4.195) 10.389 8.381 ( 1.887 -2.305 -2.973) 4.208 8.443 ( -0.274 -1.035 -4.351) 4.481 8.484 ( 0.518 -3.249 -3.186) 4.580 8.670 ( -2.675 -4.839 7.779) 9.544 8.794 ( -0.047 1.081 1.655) 1.977 8.894 ( -0.943 3.604 2.986) 4.774 9.053 ( 2.663 0.502 3.943) 4.784 9.114 ( 0.972 -4.155 -0.110) 4.269 9.211 ( 4.280 4.036 1.407) 6.049 9.242 ( 3.164 2.893 2.558) 4.992 9.324 ( -1.528 -1.768 -4.151) 4.764 9.727 ( -6.225 -2.633 8.262) 10.675 9.889 ( -3.435 6.725 8.760) 11.565 9.993 ( -1.244 -4.364 4.623) 6.478 10.039 ( -1.490 -2.856 -3.161) 4.513 10.237 ( 5.538 -5.136 -3.550) 8.346 10.801 ( -3.122 -3.634 15.898) 16.604 10.890 ( -4.586 -1.893 9.285) 10.527 11.032 ( 2.673 4.086 -9.207) 10.421 11.272 ( 1.623 1.866 10.038) 10.338 11.296 ( 2.332 2.109 9.049) 9.580 12.467 ( 0.407 -0.673 -3.579) 3.665 12.473 ( -1.272 0.497 -4.111) 4.332 12.856 ( 1.680 2.425 -8.746) 9.230 12.897 ( 1.724 3.266 -10.479) 11.111 13.147 ( 0.864 1.481 3.767) 4.139 13.305 ( -3.923 -7.822 -0.299) 8.756 ======================= Grid point 157 (35/55) ======================= q-point: ( 0.25 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 13.626 -1.050 11.054) 17.578 1.589 ( 7.250 12.063 7.366) 15.885 1.799 ( 5.239 11.604 3.753) 13.273 2.092 ( 0.507 10.423 -4.096) 11.210 2.172 ( 7.286 2.227 17.411) 19.005 2.355 ( -3.368 -0.614 17.197) 17.535 2.579 ( 4.635 -9.422 0.928) 10.541 2.716 ( -2.630 0.781 6.663) 7.206 2.929 ( 7.684 13.842 3.226) 16.157 3.101 ( -1.786 3.621 12.666) 13.294 3.202 ( 3.395 0.598 8.577) 9.244 3.399 ( -3.732 -3.623 -0.603) 5.236 3.609 ( 0.639 -5.798 -2.353) 6.290 3.670 ( 11.572 4.305 -0.387) 12.353 3.689 ( -9.801 -3.296 1.505) 10.449 3.881 ( 1.000 5.419 0.009) 5.510 3.971 ( 3.342 0.157 0.684) 3.415 4.131 ( 2.251 4.894 0.471) 5.407 4.367 ( -4.808 -3.488 -4.368) 7.373 4.399 ( -5.264 -8.644 3.019) 10.562 4.635 ( -5.652 -1.957 -0.812) 6.036 4.699 ( -4.231 -0.833 -5.239) 6.786 4.758 ( -0.914 0.678 -12.578) 12.630 4.836 ( -2.216 -2.554 -6.818) 7.611 5.028 ( 0.420 -6.252 -6.983) 9.382 5.105 ( -0.527 4.601 -10.595) 11.563 5.386 ( -6.168 -2.004 -2.883) 7.097 5.489 ( 2.222 -1.480 -2.084) 3.387 5.551 ( -2.489 -2.008 -3.069) 4.433 5.615 ( -1.616 -5.937 -9.932) 11.683 5.686 ( -0.204 -1.637 -4.817) 5.091 5.882 ( -2.845 0.274 -5.389) 6.100 6.033 ( -3.532 -1.901 3.022) 5.022 6.257 ( 4.332 -10.340 2.020) 11.391 6.291 ( 4.230 1.037 1.982) 4.785 6.451 ( 3.749 1.983 -0.700) 4.298 6.854 ( 0.221 11.088 2.925) 11.469 6.897 ( -3.551 2.382 1.422) 4.506 7.116 ( -0.883 0.577 -3.031) 3.209 7.303 ( 7.789 7.618 -2.244) 11.124 7.352 ( 10.482 0.859 -2.977) 10.930 7.458 ( -1.136 6.730 -7.508) 10.147 7.840 ( -1.011 0.769 -2.071) 2.430 7.891 ( -1.824 0.615 -5.463) 5.792 8.039 ( -2.201 1.535 5.166) 5.821 8.313 ( -4.201 -4.266 -3.342) 6.857 8.409 ( -2.592 -3.986 -4.243) 6.373 8.486 ( 3.781 -7.623 -2.684) 8.922 8.577 ( -2.677 -1.107 6.750) 7.345 8.805 ( -0.711 3.198 1.088) 3.451 8.927 ( 1.738 1.052 -0.594) 2.117 9.091 ( 2.514 -1.967 -2.961) 4.354 9.131 ( 3.896 -0.364 2.696) 4.752 9.298 ( 2.222 -1.818 -0.270) 2.884 9.314 ( 3.632 2.688 3.489) 5.709 9.371 ( 1.560 5.903 7.788) 9.896 9.591 ( -5.007 -0.867 7.984) 9.464 9.840 ( -6.728 2.030 0.390) 7.038 9.975 ( 0.562 1.359 3.941) 4.207 10.044 ( 0.127 3.673 1.642) 4.026 10.290 ( 7.095 -3.827 1.256) 8.159 10.699 ( -3.841 -4.332 14.719) 15.816 10.781 ( -6.378 0.048 9.269) 11.252 11.111 ( 2.743 2.143 -6.098) 7.022 11.281 ( -1.337 0.608 5.786) 5.969 11.354 ( 2.451 -0.950 2.631) 3.719 12.405 ( -6.295 2.989 -0.527) 6.989 12.539 ( 7.074 -0.912 -1.865) 7.372 12.914 ( 1.634 1.822 -7.939) 8.307 12.959 ( 1.910 2.645 -8.330) 8.946 13.133 ( -5.336 -8.275 0.216) 9.848 13.172 ( 0.409 0.094 -0.272) 0.501 ======================= Grid point 158 (36/55) ======================= q-point: ( 0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 8.941 -7.642 8.361) 14.431 1.754 ( -3.266 8.295 6.082) 10.792 1.958 ( 4.339 4.511 1.167) 6.367 2.099 ( -3.642 -4.283 -0.208) 5.626 2.253 ( 5.016 10.981 -0.091) 12.073 2.458 ( 6.025 3.482 27.796) 28.654 2.575 ( 9.876 -14.026 3.002) 17.415 2.628 ( -5.474 -0.952 16.427) 17.341 3.016 ( -6.121 5.997 0.441) 8.580 3.175 ( -2.527 -7.982 1.794) 8.563 3.203 ( 0.890 0.613 5.103) 5.216 3.376 ( 3.318 1.494 6.155) 7.150 3.426 ( -4.956 -2.520 4.204) 6.970 3.558 ( -2.442 0.351 -1.163) 2.727 3.816 ( 0.270 3.868 1.225) 4.066 4.003 ( 0.803 11.813 -1.763) 11.970 4.091 ( -4.564 -13.420 3.165) 14.524 4.128 ( 3.316 2.917 -0.432) 4.438 4.301 ( 2.075 2.077 0.974) 3.093 4.427 ( 8.084 5.535 0.119) 9.797 4.568 ( -5.632 5.815 1.620) 8.256 4.625 ( 2.137 -3.736 -4.219) 6.027 4.798 ( 2.799 3.716 -12.785) 13.605 4.862 ( 1.727 2.575 -17.476) 17.749 4.993 ( 2.246 -3.767 -5.373) 6.936 5.116 ( -7.117 5.335 -12.136) 15.047 5.202 ( -5.719 -5.817 -8.767) 11.975 5.331 ( -11.367 -2.063 -7.596) 13.826 5.548 ( 0.362 -1.513 -2.802) 3.205 5.562 ( 3.486 -5.907 -5.675) 8.903 5.707 ( 0.853 0.439 -3.810) 3.928 5.820 ( -4.587 2.589 -4.188) 6.729 6.007 ( 3.391 -3.624 3.903) 6.314 6.207 ( 3.457 -11.378 3.057) 12.278 6.387 ( 5.312 -0.630 0.389) 5.364 6.547 ( 4.232 -0.700 -2.172) 4.808 6.798 ( -1.585 -4.201 5.220) 6.885 6.997 ( -0.117 11.707 1.217) 11.771 7.088 ( -5.144 6.779 -2.528) 8.877 7.378 ( -4.516 3.632 -6.257) 8.528 7.418 ( -1.920 -4.012 3.494) 5.657 7.630 ( 9.547 4.893 -7.210) 12.926 7.799 ( -2.837 6.564 -1.423) 7.292 7.906 ( 1.699 1.931 -2.319) 3.463 8.101 ( 5.604 0.709 0.884) 5.717 8.207 ( -1.325 -5.033 -1.598) 5.445 8.299 ( -3.449 -5.943 -4.328) 8.121 8.373 ( -3.030 -9.845 1.706) 10.441 8.581 ( 0.374 1.132 1.915) 2.256 8.858 ( 4.065 1.584 2.544) 5.050 8.963 ( 1.121 0.007 -2.833) 3.047 9.080 ( -0.991 -4.008 1.006) 4.250 9.219 ( 3.631 1.169 -3.421) 5.123 9.264 ( -1.130 -5.910 0.508) 6.038 9.393 ( -0.103 3.508 9.781) 10.392 9.420 ( -1.118 4.799 11.952) 12.928 9.552 ( 0.305 1.659 5.172) 5.440 9.774 ( -2.754 3.961 1.173) 4.965 10.004 ( -4.023 4.462 -0.856) 6.069 10.078 ( 3.155 0.112 -3.962) 5.066 10.416 ( 8.215 -0.227 10.160) 13.068 10.583 ( -4.644 -4.302 13.159) 14.603 10.686 ( -5.492 4.017 7.833) 10.376 11.168 ( 1.939 0.480 -2.937) 3.552 11.255 ( -1.301 0.228 2.463) 2.794 11.359 ( 0.559 -2.687 -2.579) 3.766 12.336 ( -5.113 4.558 2.157) 7.181 12.689 ( 9.893 0.440 -0.092) 9.903 12.898 ( -4.210 -5.785 -1.180) 7.251 12.982 ( -1.364 -1.604 -7.661) 7.945 13.016 ( 0.754 1.043 -4.097) 4.294 13.176 ( 0.430 -0.849 -4.025) 4.136 ======================= Grid point 159 (37/55) ======================= q-point: (-0.50 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -2.782 -10.659 6.798) 12.945 1.699 ( -6.856 4.975 6.517) 10.688 1.955 ( -8.369 1.845 0.908) 8.618 2.103 ( 3.988 3.574 -0.464) 5.375 2.375 ( 0.342 -7.379 15.718) 17.368 2.457 ( 1.502 -11.169 12.065) 16.509 2.580 ( 2.336 -7.599 5.858) 9.875 2.730 ( 10.287 9.140 16.430) 21.432 2.925 ( -4.382 9.068 6.250) 11.852 3.077 ( -5.371 -1.814 -3.647) 6.741 3.220 ( 0.861 -1.763 -2.085) 2.863 3.347 ( 1.792 -1.826 5.435) 6.007 3.443 ( 1.665 1.346 4.472) 4.958 3.558 ( -8.006 3.715 6.963) 11.242 3.837 ( -3.278 2.945 0.585) 4.445 3.929 ( 5.171 -7.100 0.047) 8.783 4.025 ( -10.190 4.314 0.020) 11.065 4.175 ( 4.267 1.188 1.402) 4.646 4.337 ( 1.950 0.221 -0.231) 1.976 4.484 ( -8.860 0.162 0.764) 8.895 4.606 ( 3.719 2.168 -0.901) 4.398 4.687 ( 6.745 -3.509 -3.897) 8.543 4.789 ( -4.744 0.757 -14.146) 14.939 4.883 ( -3.626 -1.823 -18.212) 18.658 4.956 ( 0.068 -3.016 -5.529) 6.299 5.105 ( -0.056 4.842 -8.086) 9.425 5.174 ( 6.139 5.883 -8.462) 11.996 5.288 ( 2.963 6.726 -8.777) 11.448 5.538 ( 2.759 -2.243 -3.370) 4.899 5.595 ( 2.514 -1.619 -5.294) 6.080 5.669 ( -3.782 0.707 -1.118) 4.007 5.811 ( -0.539 2.006 -4.651) 5.094 6.049 ( 4.674 -3.213 2.796) 6.324 6.172 ( 4.818 -8.645 2.391) 10.182 6.416 ( -2.173 -1.813 -0.649) 2.903 6.525 ( 2.290 -9.950 -3.010) 10.644 6.842 ( 5.537 2.680 9.287) 11.140 7.057 ( -5.831 8.159 -2.834) 10.421 7.094 ( -2.938 8.856 -0.779) 9.363 7.221 ( -9.832 -2.974 0.795) 10.303 7.355 ( -4.028 1.315 -5.523) 6.961 7.741 ( 1.068 -0.953 -4.276) 4.509 7.857 ( -1.861 0.425 -3.901) 4.342 7.965 ( 1.914 5.832 -2.840) 6.763 8.105 ( -0.322 -7.908 -0.846) 7.959 8.223 ( 0.859 -0.875 -1.165) 1.691 8.257 ( 7.154 0.461 -1.612) 7.348 8.299 ( 4.780 -2.929 2.272) 6.049 8.597 ( 0.732 0.032 1.990) 2.120 8.926 ( -0.338 -2.485 3.004) 3.913 8.972 ( 0.834 3.760 -2.588) 4.640 8.993 ( -1.527 -6.048 -0.416) 6.251 9.167 ( -2.470 -4.349 -1.994) 5.384 9.256 ( -0.139 0.227 1.322) 1.349 9.347 ( -6.665 2.888 9.184) 11.710 9.436 ( -2.429 2.551 10.410) 10.990 9.644 ( 6.603 0.508 6.759) 9.463 9.816 ( 0.725 4.757 1.193) 4.957 9.963 ( -2.672 2.366 -5.277) 6.371 10.088 ( -1.097 -0.266 -1.334) 1.748 10.396 ( -10.891 -6.064 10.730) 16.448 10.559 ( 7.770 1.504 13.262) 15.444 10.723 ( 2.256 6.167 8.204) 10.508 11.177 ( -0.675 -1.443 -4.035) 4.338 11.260 ( 0.742 1.586 2.740) 3.251 11.337 ( 0.303 -2.298 -2.454) 3.375 12.334 ( -1.411 6.388 2.043) 6.853 12.721 ( -4.951 -9.115 0.378) 10.380 12.879 ( 8.821 1.722 -0.682) 9.013 12.977 ( 0.701 0.650 -8.195) 8.250 13.011 ( -1.837 -0.297 -4.579) 4.943 13.177 ( 0.550 -0.787 -3.753) 3.874 ======================= Grid point 160 (38/55) ======================= q-point: (-0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -9.355 -4.449 9.345) 13.951 1.577 ( -10.470 -0.527 7.524) 12.904 1.790 ( -13.207 2.177 3.654) 13.875 2.103 ( -7.432 -0.956 6.269) 9.770 2.233 ( -8.851 -5.838 19.465) 22.166 2.447 ( 6.490 -5.363 6.460) 10.612 2.519 ( 7.190 -7.419 1.925) 10.510 2.874 ( -5.646 -7.291 -3.616) 9.905 2.909 ( -19.621 -0.260 10.597) 22.301 3.023 ( 3.412 9.658 14.287) 17.580 3.192 ( 4.748 0.446 5.367) 7.180 3.345 ( -1.015 11.436 1.545) 11.585 3.456 ( 1.317 0.794 -0.310) 1.568 3.601 ( -5.172 1.455 0.088) 5.374 3.699 ( -1.665 3.295 1.469) 3.973 3.927 ( -1.779 0.589 0.030) 1.874 4.021 ( 3.402 -7.403 0.685) 8.176 4.152 ( -2.715 -2.087 3.743) 5.073 4.422 ( 7.485 -1.273 -4.842) 9.005 4.425 ( 6.194 -0.901 0.271) 6.265 4.674 ( 5.661 0.887 -1.521) 5.929 4.709 ( -1.956 1.078 -10.042) 10.287 4.753 ( -1.956 1.231 -13.806) 13.998 4.862 ( 6.157 -0.501 -4.534) 7.663 4.995 ( 4.457 -1.926 -5.388) 7.253 5.119 ( -0.095 1.024 -9.607) 9.662 5.381 ( 5.746 4.956 -3.852) 8.510 5.420 ( 2.282 8.135 -4.504) 9.574 5.530 ( -0.360 -7.130 1.112) 7.225 5.625 ( 5.280 1.332 -6.233) 8.276 5.688 ( -0.370 4.213 -5.780) 7.162 5.823 ( 0.512 3.375 -4.107) 5.340 6.099 ( 4.035 -2.159 0.466) 4.600 6.206 ( 4.943 -2.741 2.334) 6.116 6.309 ( -3.274 -5.629 -0.833) 6.565 6.473 ( -0.057 -5.725 -1.024) 5.816 6.934 ( -0.676 2.687 6.732) 7.280 6.966 ( -10.275 -4.469 5.805) 12.620 7.024 ( -6.881 7.766 -2.611) 10.700 7.167 ( -1.634 6.643 -10.062) 12.168 7.281 ( -5.330 -0.635 -4.042) 6.720 7.625 ( -6.148 -9.316 -6.128) 12.733 7.830 ( -1.078 1.778 -1.803) 2.752 7.939 ( -3.885 -3.102 -5.278) 7.251 8.111 ( 4.681 -2.764 2.203) 5.866 8.298 ( 3.173 5.359 -2.029) 6.550 8.379 ( 5.859 0.429 -1.624) 6.095 8.411 ( 5.871 0.304 -1.533) 6.075 8.605 ( 1.666 -1.135 5.618) 5.969 8.848 ( -4.045 -1.182 -0.888) 4.307 8.945 ( 1.026 -3.367 0.013) 3.519 9.014 ( -0.438 3.290 -0.961) 3.456 9.106 ( -1.485 -0.984 1.232) 2.166 9.253 ( -1.016 1.056 1.224) 1.910 9.276 ( -3.357 2.108 5.207) 6.545 9.372 ( -6.149 1.120 4.446) 7.671 9.703 ( 3.361 -5.916 9.566) 11.739 9.888 ( 4.870 1.772 1.533) 5.405 9.981 ( 1.721 1.599 -3.127) 3.911 10.116 ( -12.024 -2.263 8.579) 14.943 10.127 ( 1.395 3.024 -0.616) 3.387 10.703 ( 6.667 0.812 14.543) 16.019 10.824 ( 3.912 1.845 10.377) 11.242 11.119 ( -3.362 -2.155 -9.395) 10.208 11.287 ( -0.446 1.885 6.248) 6.541 11.323 ( -0.266 -1.034 3.368) 3.533 12.401 ( 0.915 6.345 -0.840) 6.465 12.561 ( -3.220 -7.561 -1.307) 8.321 12.917 ( -2.594 -0.774 -7.400) 7.880 12.954 ( -3.045 0.075 -9.437) 9.916 13.119 ( 10.151 1.784 0.476) 10.317 13.172 ( -0.498 -0.352 0.012) 0.609 ======================= Grid point 165 (39/55) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 2.027 1.470 12.439) 12.688 1.831 ( 9.460 9.729 3.919) 14.125 1.967 ( 2.141 5.469 3.945) 7.076 2.159 ( -7.176 3.122 3.862) 8.727 2.266 ( 4.867 -14.232 2.063) 15.182 2.312 ( -2.826 5.217 5.619) 8.171 2.433 ( 1.492 6.459 21.771) 22.758 2.790 ( -10.693 1.926 7.607) 13.263 2.962 ( 5.304 -11.054 12.553) 17.548 3.173 ( -0.866 5.202 0.431) 5.291 3.214 ( 2.481 0.212 1.178) 2.755 3.393 ( 2.894 -9.004 -1.853) 9.638 3.429 ( -1.745 2.821 5.901) 6.769 3.603 ( -1.597 1.741 3.122) 3.915 3.812 ( 2.990 2.826 1.180) 4.280 3.935 ( 2.026 -4.434 -1.388) 5.069 4.070 ( 1.475 1.331 3.191) 3.758 4.210 ( 3.761 9.828 -4.276) 11.359 4.302 ( 0.123 1.733 2.156) 2.769 4.403 ( -2.450 4.642 2.653) 5.882 4.603 ( -1.901 -0.768 -3.595) 4.139 4.672 ( -2.448 -2.332 0.793) 3.473 4.812 ( 1.408 3.818 -15.584) 16.107 4.850 ( 2.255 4.123 -19.341) 19.904 4.925 ( 0.469 -2.523 -4.856) 5.493 5.162 ( 2.284 1.367 -10.879) 11.200 5.337 ( -0.787 -8.990 -3.566) 9.703 5.402 ( -5.144 -1.233 -7.664) 9.313 5.465 ( 2.720 -5.054 -2.930) 6.444 5.514 ( -6.226 -3.545 -7.656) 10.486 5.718 ( 0.863 1.918 -2.847) 3.540 5.858 ( 2.405 -1.043 -2.537) 3.648 5.981 ( -5.187 -2.658 2.273) 6.256 6.066 ( -2.469 -7.802 3.769) 9.010 6.355 ( -0.118 5.226 -2.689) 5.878 6.468 ( 3.422 -0.698 -2.099) 4.075 6.830 ( -6.150 -5.086 5.162) 9.504 7.097 ( 0.937 8.184 1.217) 8.327 7.149 ( 2.054 3.256 -1.577) 4.161 7.335 ( 7.489 -1.804 0.758) 7.740 7.440 ( 9.971 5.513 -4.858) 12.386 7.627 ( -5.467 8.738 -5.454) 11.661 7.880 ( 3.731 2.225 -1.464) 4.584 7.942 ( -5.103 5.017 -3.592) 8.007 8.058 ( 1.003 0.131 2.155) 2.381 8.179 ( -5.047 -7.921 -1.495) 9.510 8.288 ( -2.242 -8.197 -0.610) 8.519 8.299 ( -2.217 -8.705 -2.293) 9.271 8.589 ( 0.024 0.965 3.440) 3.573 8.857 ( -2.260 2.161 0.433) 3.157 8.941 ( 1.466 0.989 0.333) 1.799 9.074 ( 0.822 -3.942 -1.815) 4.417 9.114 ( 3.871 2.400 -4.356) 6.303 9.254 ( -0.847 -1.082 0.838) 1.609 9.391 ( 4.194 4.660 9.913) 11.729 9.472 ( 1.746 3.030 12.179) 12.671 9.606 ( -4.568 -0.578 9.060) 10.163 9.844 ( -1.219 1.640 -0.234) 2.057 10.014 ( 3.501 -0.528 -3.286) 4.830 10.107 ( -1.431 1.022 -0.662) 1.879 10.315 ( 5.567 8.293 9.464) 13.760 10.591 ( -2.514 -6.247 12.845) 14.503 10.782 ( -1.714 -0.375 6.525) 6.757 11.151 ( 0.588 1.729 -4.357) 4.724 11.285 ( -1.582 -0.233 1.018) 1.896 11.311 ( 0.773 -2.606 -1.136) 2.946 12.497 ( 6.068 -0.546 1.303) 6.230 12.521 ( -3.899 5.996 1.505) 7.309 12.900 ( -4.203 -8.247 1.497) 9.376 12.996 ( 0.054 1.524 -8.565) 8.700 13.000 ( 1.116 -0.148 -6.302) 6.402 13.166 ( -0.491 -0.791 -3.479) 3.601 ======================= Grid point 166 (40/55) ======================= q-point: ( 0.38 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 2.080 -4.224 14.038) 14.807 1.952 ( -8.599 9.582 4.204) 13.544 2.049 ( 1.179 3.821 2.646) 4.796 2.060 ( 1.076 -0.474 2.202) 2.496 2.248 ( 0.633 -6.269 1.993) 6.609 2.324 ( 5.960 -7.538 5.037) 10.849 2.565 ( -2.044 1.773 15.725) 15.956 2.659 ( 3.002 3.246 18.868) 19.379 2.911 ( 1.881 -8.734 9.913) 13.345 3.201 ( -1.903 2.727 1.208) 3.538 3.238 ( -1.448 7.293 -4.239) 8.559 3.294 ( -0.840 -4.941 4.728) 6.890 3.420 ( 0.106 -0.709 4.979) 5.030 3.700 ( 4.301 9.097 -1.887) 10.238 3.805 ( -5.675 -11.630 -0.547) 12.952 3.897 ( -0.972 3.009 2.844) 4.253 4.055 ( 4.113 -2.005 2.565) 5.245 4.302 ( -2.964 6.493 0.522) 7.157 4.345 ( -5.496 1.066 2.208) 6.018 4.472 ( 6.541 -0.931 -2.828) 7.187 4.602 ( 1.736 1.829 -1.727) 3.056 4.637 ( -2.674 -0.675 1.354) 3.072 4.857 ( -1.324 2.497 -18.020) 18.240 4.906 ( 0.157 -0.621 -21.952) 21.962 4.993 ( -1.312 4.515 -2.299) 5.233 5.115 ( -2.948 0.024 -4.447) 5.335 5.277 ( -2.377 6.534 -10.207) 12.350 5.311 ( -3.478 2.165 -7.657) 8.684 5.402 ( 5.263 -7.475 -8.600) 12.551 5.485 ( 4.536 -6.896 -4.846) 9.571 5.743 ( -2.139 3.287 -2.331) 4.562 5.868 ( -2.364 1.801 -2.953) 4.190 5.932 ( 3.788 -2.452 5.647) 7.228 5.983 ( 3.843 -8.844 3.967) 10.427 6.417 ( 1.868 2.850 -3.815) 5.115 6.477 ( -2.117 -4.148 -6.380) 7.899 6.741 ( 2.911 -2.091 9.385) 10.046 7.133 ( -0.200 0.878 -6.354) 6.418 7.231 ( -2.051 7.597 4.374) 9.003 7.339 ( -2.356 -2.904 4.313) 5.709 7.527 ( -8.447 8.732 -5.472) 13.324 7.694 ( 5.139 -0.436 -6.981) 8.680 7.935 ( -4.139 5.413 -0.488) 6.832 7.967 ( 1.545 2.354 0.749) 2.914 8.053 ( 1.429 -1.573 -2.001) 2.919 8.129 ( 2.777 -4.388 -0.485) 5.215 8.171 ( 1.967 -5.012 -2.350) 5.875 8.177 ( 1.589 -6.540 -0.664) 6.763 8.599 ( -0.224 0.462 2.963) 3.007 8.879 ( 1.742 1.077 2.275) 3.061 8.938 ( 0.724 -4.087 2.187) 4.691 9.040 ( -2.038 2.513 -5.162) 6.092 9.182 ( -1.960 -1.598 -2.614) 3.637 9.227 ( 2.470 -0.893 -3.864) 4.673 9.464 ( -2.421 2.530 13.443) 13.892 9.491 ( -0.801 1.683 14.351) 14.471 9.564 ( 1.669 -0.240 9.069) 9.224 9.874 ( -1.077 5.109 0.015) 5.221 9.989 ( 0.164 -4.540 -1.657) 4.836 10.141 ( -2.252 4.481 -2.805) 5.746 10.453 ( 3.539 1.786 10.856) 11.558 10.489 ( -2.811 -3.354 10.993) 11.832 10.768 ( -1.130 2.858 4.578) 5.514 11.170 ( 0.298 -0.145 -1.477) 1.513 11.265 ( -0.104 0.761 -1.591) 1.767 11.296 ( 0.891 -2.686 -3.910) 4.827 12.478 ( -5.538 8.842 2.834) 10.811 12.668 ( 5.604 -4.701 1.611) 7.489 12.724 ( 1.293 -6.394 3.636) 7.468 13.004 ( -0.992 1.933 -8.428) 8.704 13.027 ( -0.075 -0.183 -5.673) 5.677 13.152 ( 0.649 -1.086 -5.852) 5.987 ======================= Grid point 219 (41/55) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.000 0.000 20.229) 20.229 1.307 ( -0.000 0.000 20.229) 20.229 1.369 ( 0.000 -0.000 5.564) 5.564 1.396 ( 0.000 0.000 3.643) 3.643 1.677 ( 0.000 -0.000 -17.353) 17.353 1.677 ( -0.000 0.000 -17.353) 17.353 2.927 ( 0.000 0.000 23.066) 23.066 2.950 ( 0.000 -0.000 7.792) 7.792 3.176 ( 0.000 -0.000 3.604) 3.604 3.176 ( 0.000 0.000 3.604) 3.604 3.224 ( 0.000 -0.000 -1.088) 1.088 3.224 ( 0.000 -0.000 -1.088) 1.088 3.305 ( 0.000 0.000 5.735) 5.735 3.663 ( 0.000 -0.000 -17.981) 17.981 3.932 ( 0.000 -0.000 8.703) 8.703 3.932 ( 0.000 0.000 8.703) 8.703 4.094 ( 0.000 -0.000 -6.296) 6.296 4.094 ( -0.000 0.000 -6.296) 6.296 4.621 ( 0.000 -0.000 7.890) 7.890 4.621 ( 0.000 -0.000 7.890) 7.890 4.803 ( 0.000 -0.000 -9.315) 9.315 4.803 ( 0.000 0.000 -9.315) 9.315 5.116 ( 0.000 0.000 4.261) 4.261 5.280 ( 0.000 -0.000 -12.294) 12.294 5.347 ( 0.000 0.000 10.931) 10.931 5.401 ( 0.000 -0.000 3.305) 3.305 5.401 ( 0.000 -0.000 3.305) 3.305 5.487 ( -0.000 0.000 -5.149) 5.149 5.487 ( 0.000 0.000 -5.149) 5.149 5.578 ( 0.000 -0.000 -11.953) 11.953 5.596 ( 0.000 0.000 12.290) 12.290 5.882 ( 0.000 -0.000 -16.606) 16.606 6.202 ( 0.000 -0.000 4.552) 4.552 6.202 ( 0.000 0.000 4.552) 4.552 6.275 ( 0.000 -0.000 -3.004) 3.004 6.275 ( 0.000 0.000 -3.004) 3.004 6.442 ( 0.000 -0.000 0.327) 0.327 6.457 ( 0.000 0.000 -1.182) 1.182 7.015 ( 0.000 -0.000 3.282) 3.282 7.015 ( 0.000 0.000 3.282) 3.282 7.129 ( 0.000 -0.000 -8.574) 8.574 7.129 ( 0.000 0.000 -8.574) 8.574 7.390 ( 0.000 -0.000 7.454) 7.454 7.546 ( 0.000 0.000 -8.323) 8.323 8.378 ( 0.000 -0.000 1.300) 1.300 8.378 ( 0.000 0.000 1.300) 1.300 8.428 ( 0.000 -0.000 -3.571) 3.571 8.428 ( 0.000 0.000 -3.571) 3.571 8.862 ( 0.000 -0.000 3.093) 3.093 8.886 ( 0.000 0.000 1.215) 1.215 9.075 ( 0.000 0.000 11.190) 11.190 9.112 ( 0.000 -0.000 3.423) 3.423 9.112 ( 0.000 0.000 3.423) 3.423 9.163 ( 0.000 -0.000 -1.599) 1.599 9.163 ( -0.000 0.000 -1.599) 1.599 9.279 ( 0.000 -0.000 -9.352) 9.352 9.966 ( 0.000 -0.000 18.256) 18.256 10.095 ( 0.000 0.000 1.621) 1.621 10.095 ( 0.000 -0.000 1.621) 1.621 10.139 ( 0.000 -0.000 -2.862) 2.862 10.139 ( 0.000 -0.000 -2.862) 2.862 10.378 ( 0.000 0.000 -22.570) 22.570 11.274 ( 0.000 0.000 12.796) 12.796 11.274 ( 0.000 0.000 12.796) 12.796 11.390 ( 0.000 -0.000 2.521) 2.521 11.390 ( 0.000 0.000 2.521) 2.521 12.428 ( 0.000 -0.000 1.784) 1.784 12.428 ( 0.000 0.000 1.784) 1.784 12.572 ( 0.000 0.000 -11.334) 11.334 12.572 ( 0.000 -0.000 -11.334) 11.334 13.263 ( 0.000 -0.000 7.971) 7.971 13.400 ( 0.000 0.000 -5.753) 5.753 ======================= Grid point 220 (42/55) ======================= q-point: ( 0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 6.082 3.511 15.572) 17.082 1.422 ( 9.518 5.495 7.139) 13.106 1.455 ( 6.366 3.676 5.397) 9.119 1.642 ( 14.049 8.111 5.977) 17.288 1.705 ( 8.996 5.194 -9.081) 13.798 1.987 ( 21.911 12.651 -12.892) 28.396 2.824 ( -9.129 -5.271 5.590) 11.932 2.904 ( -0.747 -0.431 16.028) 16.051 3.112 ( -1.958 -1.131 6.689) 7.061 3.171 ( -2.220 -1.282 11.306) 11.592 3.245 ( 2.351 1.357 4.776) 5.494 3.331 ( 6.208 3.584 -5.254) 8.888 3.404 ( 5.746 3.317 -0.091) 6.635 3.624 ( -1.749 -1.010 -14.784) 14.921 3.903 ( -1.584 -0.915 8.858) 9.045 3.939 ( -0.219 -0.126 7.257) 7.262 4.042 ( -2.683 -1.549 -0.798) 3.199 4.075 ( -3.755 -2.168 -9.893) 10.802 4.566 ( -4.702 -2.715 3.669) 6.553 4.612 ( -1.387 -0.801 9.256) 9.394 4.754 ( -1.985 -1.146 -10.508) 10.755 4.773 ( -5.303 -3.061 -6.503) 8.932 5.006 ( -6.693 -3.864 -4.266) 8.828 5.037 ( -14.666 -8.468 -3.951) 17.390 5.134 ( -13.805 -7.971 1.267) 15.991 5.243 ( -7.301 -4.215 3.892) 9.286 5.413 ( -0.698 -0.403 -2.294) 2.431 5.458 ( -0.155 -0.090 3.716) 3.720 5.578 ( -1.159 -0.669 6.583) 6.718 5.607 ( -1.909 -1.102 -9.663) 9.911 5.646 ( 4.961 2.864 -2.258) 6.157 5.816 ( -2.912 -1.681 -11.177) 11.671 6.163 ( -2.926 -1.689 3.330) 4.743 6.266 ( 1.156 0.667 -1.923) 2.340 6.287 ( 4.670 2.696 0.305) 5.401 6.308 ( 4.095 2.364 0.394) 4.745 6.551 ( 5.285 3.051 0.570) 6.129 6.682 ( 16.126 9.310 -1.512) 18.681 6.914 ( -3.772 -2.178 2.694) 5.121 7.109 ( 1.260 0.728 -8.281) 8.408 7.123 ( -0.445 -0.257 -4.400) 4.430 7.157 ( 7.374 4.257 3.353) 9.151 7.576 ( 11.617 6.707 1.902) 13.549 7.630 ( 5.377 3.104 -6.417) 8.929 8.329 ( -4.535 -2.618 2.391) 5.757 8.369 ( -1.572 -0.907 -0.229) 1.829 8.395 ( -1.243 -0.717 -2.052) 2.503 8.443 ( 1.216 0.702 -3.549) 3.817 8.846 ( -3.205 -1.851 2.295) 4.355 8.854 ( -0.630 -0.363 2.360) 2.469 9.017 ( -4.010 -2.315 8.869) 10.005 9.112 ( 0.731 0.422 2.286) 2.437 9.137 ( -1.140 -0.658 -2.744) 3.043 9.159 ( 2.839 1.639 1.620) 3.657 9.217 ( 3.565 2.058 0.035) 4.117 9.244 ( -1.651 -0.953 -6.985) 7.241 9.941 ( -2.222 -1.283 10.548) 10.855 9.958 ( -7.994 -4.615 0.880) 9.272 10.052 ( -3.196 -1.845 -0.611) 3.740 10.179 ( 4.630 2.673 11.179) 12.392 10.196 ( 2.065 1.192 -4.363) 4.973 10.498 ( 7.280 4.203 -21.630) 23.206 11.196 ( -4.429 -2.557 14.829) 15.686 11.261 ( -2.674 -1.544 12.321) 12.702 11.372 ( -1.520 -0.878 -1.125) 2.085 11.396 ( -0.071 -0.041 0.602) 0.607 12.440 ( 0.600 0.347 3.993) 4.053 12.444 ( 1.851 1.069 2.781) 3.507 12.599 ( 2.320 1.339 -11.671) 11.975 12.615 ( 3.349 1.933 -11.132) 11.784 13.253 ( -0.963 -0.556 6.516) 6.611 13.362 ( -3.137 -1.811 -4.288) 5.613 ======================= Grid point 221 (43/55) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 8.099 4.676 7.131) 11.761 1.642 ( 7.951 4.591 1.977) 9.392 1.695 ( 13.011 7.512 10.943) 18.587 1.737 ( 3.570 2.061 -11.826) 12.524 2.240 ( 24.310 14.035 9.357) 29.589 2.494 ( 6.399 3.694 -3.290) 8.088 2.599 ( 2.149 1.241 -1.531) 2.916 2.907 ( 0.083 0.048 5.275) 5.276 3.098 ( 1.011 0.584 8.384) 8.465 3.113 ( -2.288 -1.321 18.129) 18.321 3.354 ( 6.691 3.863 11.549) 13.895 3.427 ( 2.932 1.693 -10.268) 10.812 3.474 ( -1.340 -0.774 -2.755) 3.160 3.631 ( 0.898 0.518 -11.209) 11.257 3.884 ( 1.257 0.726 3.940) 4.199 3.896 ( -4.225 -2.439 10.082) 11.201 3.944 ( -5.415 -3.126 -8.649) 10.672 4.019 ( 1.863 1.076 3.370) 3.998 4.399 ( -7.774 -4.488 0.453) 8.988 4.552 ( -3.493 -2.017 3.720) 5.487 4.599 ( -7.634 -4.407 -5.451) 10.364 4.681 ( -5.515 -3.184 -12.010) 13.594 4.763 ( -6.210 -3.585 -0.196) 7.173 4.838 ( -9.535 -5.505 2.866) 11.377 4.907 ( -3.123 -1.803 -9.431) 10.097 5.026 ( -10.263 -5.925 2.839) 12.186 5.424 ( -3.570 -2.061 0.171) 4.126 5.436 ( -0.108 -0.062 -1.041) 1.048 5.485 ( -5.409 -3.123 -8.721) 10.727 5.552 ( -0.120 -0.070 2.889) 2.892 5.707 ( 0.562 0.324 -2.060) 2.160 5.763 ( -2.282 -1.318 -5.728) 6.305 6.115 ( -1.009 -0.582 3.522) 3.709 6.291 ( 0.665 0.384 -3.934) 4.008 6.399 ( 4.674 2.698 0.808) 5.457 6.425 ( 4.885 2.820 1.606) 5.865 6.670 ( 5.082 2.934 1.657) 6.098 6.858 ( -0.801 -0.462 2.406) 2.578 7.051 ( 13.546 7.821 -4.241) 16.207 7.116 ( -1.331 -0.768 -2.161) 2.652 7.172 ( 3.907 2.256 -7.023) 8.347 7.351 ( 8.940 5.161 4.397) 11.220 7.743 ( 3.872 2.235 -3.846) 5.898 7.799 ( 5.758 3.324 0.147) 6.650 8.185 ( -6.341 -3.661 5.048) 8.893 8.302 ( -3.858 -2.227 -2.360) 5.042 8.377 ( -0.806 -0.465 -1.229) 1.542 8.483 ( 1.634 0.943 -3.630) 4.091 8.754 ( -4.312 -2.490 3.724) 6.218 8.829 ( -1.200 -0.693 2.205) 2.604 8.935 ( -2.102 -1.214 3.466) 4.231 9.080 ( -1.451 -0.838 -4.189) 4.512 9.165 ( 2.369 1.368 0.204) 2.743 9.252 ( 4.700 2.714 -1.298) 5.580 9.266 ( 3.461 1.998 -1.598) 4.304 9.330 ( 5.815 3.357 1.080) 6.801 9.795 ( -5.875 -3.392 4.910) 8.374 9.872 ( -3.352 -1.935 6.508) 7.572 9.971 ( -3.311 -1.912 -0.977) 3.946 10.152 ( -3.838 -2.216 -1.171) 4.583 10.360 ( 8.578 4.953 12.721) 16.122 10.667 ( 6.772 3.910 -18.615) 20.190 11.085 ( -4.903 -2.830 15.845) 16.826 11.170 ( -4.660 -2.690 11.883) 13.044 11.315 ( -3.347 -1.933 -5.430) 6.665 11.367 ( -2.550 -1.472 -5.174) 5.954 12.442 ( -0.480 -0.277 7.534) 7.554 12.525 ( 4.874 2.814 3.773) 6.776 12.658 ( 2.562 1.479 -11.399) 11.777 12.725 ( 5.757 3.324 -9.621) 11.695 13.214 ( -2.395 -1.383 2.716) 3.876 13.259 ( -5.511 -3.182 -1.046) 6.449 ======================= Grid point 222 (44/55) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 5.594 3.230 4.157) 7.681 1.774 ( 3.578 2.066 0.776) 4.204 1.837 ( 4.826 2.786 -9.549) 11.056 2.016 ( 11.495 6.637 6.854) 14.939 2.250 ( -8.665 -5.002 5.050) 11.207 2.705 ( 12.247 7.071 8.841) 16.678 2.869 ( -1.479 -0.854 0.086) 1.710 2.909 ( 9.609 5.548 -1.608) 11.211 3.062 ( -2.747 -1.586 18.660) 18.928 3.108 ( -1.881 -1.086 2.455) 3.277 3.324 ( -6.939 -4.006 -5.078) 9.486 3.516 ( -1.348 -0.778 -5.131) 5.362 3.556 ( 7.469 4.312 14.008) 16.450 3.612 ( 3.008 1.737 -5.896) 6.843 3.771 ( -4.881 -2.818 12.936) 14.111 3.877 ( -0.358 -0.207 0.124) 0.432 3.989 ( 6.028 3.480 -8.089) 10.671 4.117 ( 5.767 3.329 -0.715) 6.697 4.334 ( 2.019 1.166 1.249) 2.645 4.456 ( -4.587 -2.648 0.685) 5.340 4.485 ( -1.498 -0.865 -9.204) 9.365 4.556 ( -3.898 -2.250 -3.672) 5.809 4.675 ( -2.587 -1.493 -4.543) 5.436 4.686 ( -2.542 -1.467 4.374) 5.267 4.816 ( -6.206 -3.583 -4.260) 8.336 4.876 ( 0.695 0.401 -7.584) 7.626 5.218 ( -12.883 -7.438 -6.970) 16.428 5.274 ( -8.907 -5.142 -2.204) 10.518 5.533 ( 3.516 2.030 -3.023) 5.061 5.562 ( 0.102 0.059 2.327) 2.330 5.701 ( -0.502 -0.290 -2.475) 2.542 5.704 ( -2.438 -1.407 -1.381) 3.135 6.111 ( 0.503 0.291 4.177) 4.217 6.278 ( -1.543 -0.891 -5.139) 5.439 6.514 ( 2.622 1.514 2.210) 3.748 6.527 ( 5.987 3.456 0.080) 6.913 6.786 ( 4.515 2.607 0.211) 5.217 6.860 ( 0.500 0.288 0.935) 1.099 7.044 ( -4.030 -2.327 3.220) 5.660 7.200 ( 0.665 0.384 -6.622) 6.666 7.364 ( 10.823 6.248 -7.459) 14.554 7.531 ( 4.391 2.535 4.924) 7.068 7.799 ( -4.177 -2.411 3.392) 5.896 7.814 ( 2.301 1.329 -2.675) 3.770 8.126 ( 2.131 1.230 3.698) 4.442 8.218 ( -2.577 -1.488 -2.791) 4.080 8.326 ( -3.812 -2.201 -0.687) 4.455 8.470 ( -3.718 -2.146 -4.326) 6.094 8.677 ( -1.352 -0.781 6.425) 6.612 8.830 ( 0.843 0.487 -1.625) 1.894 8.939 ( 2.809 1.622 0.820) 3.346 9.103 ( 3.521 2.033 -2.271) 4.657 9.195 ( -1.194 -0.689 0.169) 1.389 9.336 ( 0.108 0.062 -3.043) 3.045 9.385 ( 6.547 3.780 -1.536) 7.715 9.448 ( 4.887 2.821 4.503) 7.219 9.674 ( -4.889 -2.823 6.796) 8.835 9.799 ( -2.801 -1.617 6.010) 6.825 9.947 ( 2.183 1.260 -4.179) 4.880 10.031 ( -5.772 -3.332 -0.891) 6.724 10.573 ( 9.435 5.447 13.745) 17.539 10.799 ( 4.044 2.335 -6.316) 7.855 10.964 ( -5.823 -3.362 15.721) 17.099 11.069 ( -3.149 -1.818 4.052) 5.444 11.227 ( -3.491 -2.015 -8.346) 9.268 11.284 ( -4.202 -2.426 -9.634) 10.787 12.424 ( -0.922 -0.533 10.633) 10.686 12.632 ( 3.047 1.759 -6.349) 7.259 12.738 ( 5.132 2.963 -1.559) 6.127 12.865 ( 5.736 3.312 -6.955) 9.604 13.112 ( -6.813 -3.933 2.326) 8.203 13.142 ( -3.513 -2.028 -2.159) 4.595 ======================= Grid point 223 (45/55) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -2.880 -1.663 5.845) 6.725 1.821 ( 0.363 0.210 1.347) 1.410 1.927 ( -7.977 -4.606 -1.503) 9.333 1.969 ( 6.705 3.871 -5.445) 9.465 2.478 ( 17.361 10.023 7.253) 21.318 2.621 ( -10.769 -6.218 -6.854) 14.199 2.951 ( -3.198 -1.847 12.848) 13.368 3.005 ( -3.082 -1.780 6.883) 7.749 3.047 ( 4.784 2.762 12.256) 13.443 3.057 ( -0.511 -0.295 -0.351) 0.686 3.219 ( -0.674 -0.389 1.006) 1.272 3.392 ( -3.318 -1.916 -6.495) 7.541 3.654 ( -0.897 -0.518 7.850) 7.918 3.668 ( -0.966 -0.558 17.949) 17.983 3.771 ( 2.841 1.640 -3.505) 4.801 3.903 ( 2.227 1.286 0.714) 2.669 4.090 ( 2.522 1.456 -5.599) 6.311 4.180 ( -1.644 -0.949 -7.231) 7.476 4.326 ( -4.922 -2.842 2.530) 6.221 4.375 ( -0.988 -0.571 1.898) 2.215 4.515 ( 1.813 1.046 -4.211) 4.702 4.530 ( 3.373 1.948 -10.402) 11.107 4.626 ( -2.579 -1.489 -2.580) 3.940 4.720 ( 3.275 1.891 -4.035) 5.530 4.858 ( 9.728 5.616 -3.194) 11.678 4.885 ( -10.392 -6.000 -6.142) 13.481 5.002 ( 7.815 4.512 -2.461) 9.354 5.052 ( -7.845 -4.529 -6.805) 11.330 5.540 ( -1.726 -0.997 2.578) 3.259 5.587 ( 0.399 0.230 -0.081) 0.468 5.675 ( 0.531 0.307 -2.269) 2.350 5.693 ( -0.348 -0.201 -1.647) 1.695 6.136 ( 1.646 0.950 4.164) 4.577 6.236 ( -1.844 -1.064 -4.782) 5.235 6.543 ( -0.456 -0.263 3.538) 3.577 6.620 ( 0.451 0.260 -4.065) 4.099 6.858 ( -0.991 -0.572 -0.609) 1.296 6.872 ( 2.850 1.645 -1.854) 3.777 6.996 ( 1.210 0.699 9.017) 9.125 7.176 ( -1.713 -0.989 -8.858) 9.076 7.453 ( -9.080 -5.242 6.896) 12.549 7.600 ( 8.492 4.903 -7.989) 12.648 7.776 ( 1.519 0.877 2.923) 3.409 7.842 ( 0.175 0.101 -3.743) 3.748 8.197 ( -0.057 -0.033 -0.583) 0.587 8.201 ( -1.238 -0.714 -1.392) 1.995 8.263 ( 3.721 2.148 4.334) 6.103 8.349 ( -4.145 -2.393 -3.973) 6.220 8.686 ( 1.573 0.908 7.562) 7.777 8.828 ( -1.055 -0.609 -6.507) 6.620 9.044 ( 4.393 2.537 3.934) 6.419 9.099 ( -6.056 -3.496 -1.252) 7.104 9.215 ( 4.897 2.827 0.532) 5.680 9.247 ( -5.149 -2.973 -2.135) 6.317 9.472 ( -5.974 -3.449 6.281) 9.329 9.534 ( 3.912 2.259 1.558) 4.778 9.673 ( 7.553 4.361 4.175) 9.669 9.728 ( -2.146 -1.239 -1.349) 2.822 9.922 ( -3.078 -1.777 2.520) 4.357 10.014 ( 1.387 0.801 -5.680) 5.901 10.769 ( -3.605 -2.081 13.123) 13.767 10.809 ( 3.073 1.774 14.593) 15.018 10.857 ( 2.095 1.210 12.367) 12.602 11.031 ( -1.877 -1.084 -11.797) 11.994 11.195 ( 1.149 0.663 -7.539) 7.655 11.205 ( -1.090 -0.629 -11.478) 11.547 12.409 ( -0.165 -0.095 11.706) 11.708 12.668 ( 0.575 0.332 -13.169) 13.186 12.866 ( 1.796 1.037 3.308) 3.905 12.946 ( -0.821 -0.474 -4.121) 4.229 12.970 ( -1.954 -1.128 5.274) 5.736 13.087 ( 0.654 0.378 -5.896) 5.944 ======================= Grid point 225 (46/55) ======================= q-point: (-0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -6.826 -3.941 9.039) 11.993 1.774 ( -4.545 -2.624 0.403) 5.263 1.778 ( -5.971 -3.447 1.252) 7.008 2.101 ( -0.623 -0.360 -2.889) 2.977 2.413 ( -1.007 -0.581 -9.878) 9.946 2.779 ( -11.560 -6.674 13.815) 19.210 2.798 ( 4.309 2.488 4.253) 6.546 2.842 ( -12.071 -6.969 -2.762) 14.209 3.082 ( 10.129 5.848 7.505) 13.897 3.108 ( 1.629 0.941 2.676) 3.271 3.293 ( 3.663 2.115 17.741) 18.238 3.416 ( 2.334 1.347 -4.831) 5.532 3.475 ( -12.160 -7.020 4.506) 14.746 3.641 ( -1.962 -1.133 8.231) 8.537 3.738 ( -4.693 -2.710 2.796) 6.098 3.953 ( 1.482 0.856 -0.143) 1.717 4.105 ( -0.615 -0.355 0.156) 0.727 4.120 ( -2.749 -1.587 -11.687) 12.111 4.339 ( 5.711 3.297 -3.130) 7.300 4.363 ( 3.141 1.813 1.882) 4.086 4.505 ( -4.700 -2.714 -7.728) 9.443 4.562 ( 1.989 1.148 -6.427) 6.825 4.626 ( 2.662 1.537 4.818) 5.715 4.725 ( 2.007 1.159 -5.297) 5.782 4.895 ( 8.064 4.656 -8.252) 12.443 4.914 ( -0.530 -0.306 -7.100) 7.126 5.172 ( 11.388 6.575 -2.892) 13.464 5.253 ( 10.491 6.057 -0.407) 12.121 5.495 ( -1.860 -1.074 0.218) 2.159 5.579 ( -0.007 -0.004 1.260) 1.260 5.677 ( -1.107 -0.639 1.994) 2.369 5.706 ( 1.330 0.768 -4.030) 4.312 6.182 ( 1.994 1.151 3.822) 4.462 6.197 ( -1.357 -0.783 -3.704) 4.022 6.487 ( -3.895 -2.249 2.994) 5.402 6.563 ( -4.006 -2.313 -2.975) 5.500 6.808 ( -3.236 -1.868 -1.922) 4.202 6.917 ( 1.090 0.630 -4.878) 5.038 7.064 ( 2.426 1.400 7.415) 7.926 7.152 ( -0.403 -0.233 -7.170) 7.185 7.219 ( -10.145 -5.857 7.275) 13.790 7.645 ( -5.671 -3.274 -6.624) 9.315 7.783 ( -1.495 -0.863 0.238) 1.743 7.877 ( 2.345 1.354 -4.176) 4.978 8.173 ( 1.311 0.757 1.506) 2.135 8.176 ( 0.397 0.229 -1.416) 1.488 8.356 ( 2.785 1.608 -3.047) 4.430 8.390 ( 4.386 2.532 3.527) 6.172 8.738 ( 2.751 1.588 7.001) 7.688 8.791 ( -1.506 -0.870 -5.474) 5.743 8.975 ( -3.001 -1.733 -2.276) 4.146 9.048 ( -3.022 -1.745 3.402) 4.874 9.194 ( -0.972 -0.561 0.541) 1.246 9.282 ( 0.246 0.142 2.271) 2.289 9.323 ( -4.984 -2.877 3.955) 6.983 9.466 ( -6.884 -3.974 2.834) 8.439 9.797 ( 5.250 3.031 -5.522) 8.200 9.876 ( 8.434 4.869 1.856) 9.914 9.893 ( 1.031 0.595 1.241) 1.720 9.995 ( -1.649 -0.952 -0.970) 2.137 10.528 ( -11.120 -6.420 15.932) 20.462 10.881 ( -4.355 -2.514 -11.667) 12.705 10.985 ( 2.779 1.605 9.856) 10.365 10.998 ( 7.780 4.492 13.672) 16.360 11.246 ( 3.336 1.926 -10.526) 11.209 11.262 ( 3.852 2.224 -5.908) 7.396 12.417 ( 0.716 0.414 10.169) 10.203 12.664 ( -1.432 -0.827 -10.461) 10.591 12.745 ( -6.424 -3.709 2.167) 7.728 12.846 ( -5.969 -3.446 -7.388) 10.104 13.092 ( 7.158 4.132 2.828) 8.735 13.153 ( 3.367 1.944 -1.675) 4.233 ======================= Grid point 226 (47/55) ======================= q-point: (-0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -6.592 -3.806 13.056) 15.113 1.612 ( -9.114 -5.262 1.807) 10.678 1.625 ( -7.078 -4.087 4.206) 9.192 1.908 ( -9.971 -5.757 -10.036) 15.274 2.355 ( -23.528 -13.584 9.717) 28.853 2.429 ( -21.354 -12.329 -9.305) 26.355 2.626 ( 11.683 6.745 -2.626) 13.744 2.818 ( 0.374 0.216 8.184) 8.195 3.078 ( -4.276 -2.469 24.053) 24.555 3.244 ( -1.539 -0.889 -1.365) 2.241 3.388 ( 0.824 0.475 9.161) 9.210 3.391 ( 10.561 6.098 -0.711) 12.216 3.407 ( -2.746 -1.585 1.061) 3.343 3.489 ( -7.964 -4.598 -1.405) 9.303 3.757 ( 5.457 3.151 3.380) 7.151 3.965 ( -0.264 -0.152 4.286) 4.297 4.078 ( -1.945 -1.123 -3.324) 4.012 4.082 ( 0.103 0.059 -9.958) 9.959 4.493 ( 7.200 4.157 -6.303) 10.432 4.510 ( 6.499 3.752 3.824) 8.422 4.511 ( 4.935 2.849 -0.461) 5.718 4.668 ( 6.880 3.972 -5.938) 9.918 4.743 ( 9.001 5.197 1.641) 10.522 4.817 ( 5.627 3.249 -4.716) 8.029 4.948 ( 3.029 1.749 -4.426) 5.642 5.110 ( 9.337 5.391 -5.054) 11.907 5.371 ( 4.915 2.838 2.374) 6.152 5.445 ( 5.790 3.343 -1.757) 6.913 5.467 ( -0.072 -0.041 -4.492) 4.493 5.619 ( 3.717 2.146 -3.472) 5.520 5.644 ( -1.557 -0.899 6.267) 6.519 5.723 ( -0.026 -0.015 -3.981) 3.982 6.180 ( 0.104 0.060 -2.809) 2.811 6.211 ( 0.104 0.060 3.788) 3.790 6.394 ( -3.522 -2.033 0.835) 4.152 6.456 ( -5.191 -2.997 -1.542) 6.189 6.711 ( -5.053 -2.917 -2.429) 6.320 6.926 ( -4.593 -2.652 -0.748) 5.356 6.969 ( -5.733 -3.310 0.780) 6.666 7.075 ( -2.664 -1.538 2.949) 4.261 7.129 ( -2.034 -1.175 -3.131) 3.914 7.446 ( -9.412 -5.434 -5.650) 12.250 7.701 ( -5.547 -3.203 -0.165) 6.408 7.843 ( -5.477 -3.162 -3.554) 7.254 8.250 ( 4.635 2.676 -1.793) 5.644 8.263 ( 5.417 3.127 2.078) 6.591 8.399 ( 0.747 0.431 -3.243) 3.356 8.429 ( -0.625 -0.361 1.427) 1.599 8.794 ( 1.775 1.025 -0.724) 2.173 8.806 ( 2.700 1.559 5.250) 6.106 9.001 ( -0.523 -0.302 3.637) 3.687 9.004 ( 5.077 2.931 -3.277) 6.716 9.131 ( -2.764 -1.596 3.248) 4.554 9.248 ( -2.098 -1.211 -1.644) 2.928 9.248 ( -2.749 -1.587 0.636) 3.237 9.304 ( -6.102 -3.523 3.218) 7.746 9.889 ( 3.007 1.736 -4.663) 5.814 9.971 ( 4.333 2.502 -0.147) 5.005 9.981 ( 1.785 1.030 -1.989) 2.864 10.051 ( 5.291 3.055 4.496) 7.585 10.286 ( -9.016 -5.205 18.148) 20.922 10.717 ( -8.051 -4.649 -20.196) 22.233 11.096 ( 5.020 2.899 15.054) 16.132 11.157 ( 5.705 3.294 13.649) 15.156 11.324 ( 2.964 1.711 -6.824) 7.634 11.345 ( 2.835 1.637 -2.946) 4.404 12.434 ( 0.566 0.327 6.720) 6.752 12.555 ( -5.837 -3.370 4.523) 8.117 12.666 ( -1.934 -1.117 -11.950) 12.157 12.703 ( -5.787 -3.341 -9.763) 11.831 13.219 ( 2.136 1.233 2.924) 3.826 13.249 ( 5.977 3.451 -0.772) 6.945 ======================= Grid point 227 (48/55) ======================= q-point: (-0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -4.435 -2.561 18.036) 18.749 1.392 ( -7.835 -4.523 7.458) 11.724 1.463 ( -5.881 -3.395 3.574) 7.674 1.723 ( -14.808 -8.549 1.333) 17.151 1.753 ( -15.167 -8.757 -4.399) 18.058 1.927 ( -18.969 -10.952 -13.855) 25.918 2.858 ( 6.490 3.747 8.315) 11.194 2.871 ( 4.015 2.318 7.826) 9.096 3.063 ( 3.579 2.066 21.588) 21.980 3.234 ( -0.448 -0.259 -4.697) 4.725 3.293 ( -6.288 -3.630 -0.529) 7.280 3.309 ( -5.317 -3.070 3.199) 6.923 3.363 ( -2.837 -1.638 4.930) 5.919 3.595 ( 5.592 3.229 -12.592) 14.152 3.885 ( 3.834 2.214 6.693) 8.025 3.949 ( -0.774 -0.447 7.176) 7.232 4.058 ( 0.772 0.446 -3.335) 3.452 4.101 ( 0.712 0.411 -9.241) 9.277 4.594 ( 2.125 1.227 4.791) 5.382 4.600 ( 2.039 1.177 9.003) 9.306 4.690 ( 7.370 4.255 -7.899) 11.611 4.824 ( 2.008 1.160 -10.983) 11.226 4.994 ( 8.630 4.982 -0.592) 9.982 5.008 ( 14.347 8.283 -3.707) 16.976 5.132 ( 12.881 7.437 2.310) 15.052 5.304 ( 7.174 4.142 -1.600) 8.437 5.398 ( -0.918 -0.530 1.332) 1.702 5.493 ( 0.475 0.274 -1.342) 1.450 5.530 ( 1.319 0.762 -3.713) 4.013 5.610 ( -1.228 -0.709 9.027) 9.138 5.666 ( -2.964 -1.711 -4.937) 6.007 5.775 ( 6.603 3.812 -11.429) 13.739 6.193 ( -0.809 -0.467 4.499) 4.595 6.209 ( 2.152 1.243 -1.742) 3.035 6.319 ( -3.099 -1.789 -1.854) 4.030 6.324 ( -5.662 -3.269 -1.008) 6.615 6.569 ( -6.975 -4.027 -1.261) 8.153 6.640 ( -13.130 -7.581 2.495) 15.365 6.991 ( -0.092 -0.053 1.795) 1.799 7.024 ( 2.037 1.176 -5.880) 6.333 7.074 ( -2.043 -1.179 0.729) 2.469 7.250 ( -7.016 -4.051 -6.833) 10.598 7.531 ( -8.362 -4.828 2.929) 10.090 7.661 ( -8.407 -4.854 -5.915) 11.368 8.343 ( 2.746 1.585 0.623) 3.231 8.369 ( 2.359 1.362 0.729) 2.820 8.412 ( 0.677 0.391 -3.454) 3.542 8.413 ( 0.340 0.196 -1.346) 1.402 8.843 ( 1.760 1.016 2.118) 2.935 8.859 ( 1.899 1.096 2.646) 3.436 9.027 ( 2.475 1.429 7.705) 8.218 9.100 ( -0.058 -0.034 3.870) 3.871 9.136 ( 3.984 2.300 -2.192) 5.096 9.174 ( -3.657 -2.111 2.046) 4.692 9.186 ( -2.168 -1.252 -0.885) 2.656 9.246 ( 1.106 0.639 -6.137) 6.268 9.948 ( 1.779 1.027 4.556) 4.998 10.054 ( 3.902 2.253 0.911) 4.597 10.056 ( 2.846 1.643 -0.184) 3.292 10.130 ( -3.778 -2.181 11.428) 12.233 10.131 ( 1.660 0.958 -0.922) 2.127 10.520 ( -8.606 -4.969 -21.042) 23.270 11.202 ( 3.962 2.288 14.402) 15.111 11.259 ( 2.831 1.634 12.731) 13.143 11.376 ( 1.362 0.786 -1.687) 2.306 11.386 ( 0.717 0.414 1.296) 1.538 12.436 ( -0.418 -0.241 3.170) 3.207 12.454 ( -2.559 -1.477 3.565) 4.630 12.598 ( -2.856 -1.649 -11.092) 11.572 12.613 ( -2.479 -1.431 -11.817) 12.159 13.253 ( 0.862 0.497 6.551) 6.626 13.360 ( 3.332 1.923 -4.233) 5.720 ======================= Grid point 229 (49/55) ======================= q-point: ( 0.12 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 7.109 4.595 11.530) 14.304 1.546 ( 2.822 6.405 3.648) 7.893 1.629 ( 9.344 12.294 5.983) 16.561 1.813 ( 0.908 10.078 -11.768) 15.521 2.112 ( 8.620 25.396 11.152) 29.046 2.322 ( 14.899 17.513 -10.408) 25.239 2.727 ( -10.253 -2.984 5.957) 12.228 2.793 ( 3.552 -10.464 -0.223) 11.053 3.057 ( 0.734 1.958 25.816) 25.900 3.291 ( 5.493 4.027 5.275) 8.615 3.302 ( -5.045 8.236 3.464) 10.260 3.401 ( 3.004 2.985 -5.034) 6.579 3.443 ( 2.506 0.507 1.555) 2.993 3.551 ( 3.947 -6.650 -6.938) 10.389 3.833 ( 0.870 -5.552 4.935) 7.479 3.952 ( -2.026 1.479 5.726) 6.251 4.001 ( -4.540 -3.135 -5.000) 7.445 4.059 ( -2.952 2.109 -4.717) 5.951 4.481 ( -7.359 -6.075 0.733) 9.571 4.558 ( -1.831 -4.988 5.805) 7.869 4.579 ( -1.410 -9.703 -6.416) 11.718 4.737 ( -3.294 -7.034 -8.804) 11.740 4.807 ( -4.880 -7.804 -0.586) 9.222 4.887 ( -1.010 -6.570 -7.710) 10.180 4.987 ( -6.695 -7.155 4.167) 10.649 5.073 ( -7.458 -7.894 -4.354) 11.700 5.408 ( -0.367 -0.480 1.388) 1.514 5.468 ( 1.870 -2.404 -3.598) 4.714 5.558 ( -3.398 -0.702 4.326) 5.545 5.614 ( -4.795 -2.171 -3.534) 6.340 5.638 ( 2.283 0.032 0.066) 2.285 5.748 ( 3.214 -2.961 -8.528) 9.583 6.161 ( -2.804 -0.346 2.844) 4.009 6.214 ( 0.285 -1.329 -2.279) 2.654 6.322 ( 3.947 -1.144 2.601) 4.863 6.368 ( -1.706 3.854 -2.209) 4.759 6.793 ( -0.724 15.623 3.956) 16.132 6.858 ( 16.496 7.270 -2.252) 18.167 6.945 ( -5.234 4.281 1.169) 6.862 7.026 ( 4.399 -2.375 -6.874) 8.500 7.218 ( 8.857 2.361 2.721) 9.562 7.291 ( -3.914 9.947 -5.328) 11.944 7.713 ( 7.585 5.751 -0.079) 9.519 7.757 ( -0.020 7.081 -3.811) 8.041 8.260 ( -4.701 -3.915 3.575) 7.086 8.322 ( -1.008 -3.311 -2.928) 4.533 8.398 ( -2.003 0.527 -0.172) 2.078 8.427 ( 2.614 -2.297 -2.587) 4.336 8.796 ( -3.795 -2.860 4.136) 6.300 8.824 ( 0.373 -2.179 0.760) 2.338 8.976 ( -2.977 -1.023 4.651) 5.616 9.053 ( -0.921 -5.975 -3.037) 6.766 9.137 ( 2.234 0.777 2.743) 3.622 9.201 ( 1.130 1.864 -3.209) 3.880 9.270 ( 2.160 4.771 1.038) 5.339 9.286 ( 4.992 5.094 -0.063) 7.132 9.855 ( -6.463 -3.646 4.323) 8.588 9.919 ( -2.798 -2.748 -2.519) 4.661 10.047 ( -4.680 0.186 4.380) 6.413 10.148 ( 3.338 -3.964 -4.831) 7.084 10.248 ( 6.763 4.737 17.700) 19.531 10.640 ( 2.576 8.176 -20.695) 22.400 11.121 ( -3.243 -4.611 15.326) 16.330 11.196 ( -2.340 -4.710 12.980) 14.005 11.337 ( -1.824 -2.638 -4.820) 5.789 11.371 ( -0.572 -2.576 -3.012) 4.004 12.471 ( 3.591 1.118 5.291) 6.491 12.485 ( -1.250 4.312 5.927) 7.436 12.650 ( 1.243 4.053 -11.258) 12.029 12.672 ( 3.265 2.902 -11.655) 12.447 13.229 ( -1.262 -1.871 3.962) 4.559 13.287 ( -2.799 -5.443 -1.849) 6.393 ======================= Grid point 230 (50/55) ======================= q-point: ( 0.25 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 9.073 0.715 6.489) 11.178 1.684 ( 5.353 6.954 0.537) 8.792 1.862 ( 1.448 11.635 1.857) 11.870 1.989 ( 6.599 12.446 -2.636) 14.332 2.334 ( -6.071 -4.262 5.001) 8.946 2.573 ( 7.190 -4.687 -0.382) 8.591 2.657 ( 7.009 7.569 6.105) 11.987 2.820 ( 7.195 -1.412 0.588) 7.356 3.113 ( -0.435 4.702 18.237) 18.838 3.270 ( -7.361 4.049 -1.738) 8.579 3.370 ( -4.845 -6.835 1.047) 8.444 3.464 ( 5.352 7.512 12.195) 15.290 3.537 ( 2.192 -5.350 -5.446) 7.942 3.603 ( 8.534 12.231 -4.568) 15.598 3.784 ( -2.955 -6.369 6.908) 9.850 3.892 ( 2.816 1.170 -3.130) 4.369 3.958 ( -3.211 2.962 1.396) 4.586 4.093 ( 2.809 5.427 -2.394) 6.563 4.321 ( -2.294 -3.406 0.969) 4.220 4.454 ( -3.037 -7.430 3.695) 8.836 4.468 ( -0.863 -4.932 -10.668) 11.785 4.591 ( -4.837 -5.564 -6.943) 10.127 4.693 ( -2.033 -2.325 1.544) 3.453 4.778 ( -7.994 -2.773 0.045) 8.461 4.842 ( -0.781 -0.436 -8.764) 8.809 4.945 ( -2.913 -4.208 -3.959) 6.470 5.322 ( -9.395 -2.092 -1.900) 9.810 5.426 ( -7.710 -2.519 -6.629) 10.475 5.503 ( 1.274 -2.534 2.723) 3.932 5.541 ( 1.708 -2.724 -0.392) 3.239 5.648 ( -0.074 0.106 0.362) 0.384 5.766 ( -0.796 0.323 -5.764) 5.827 6.109 ( -1.440 -0.739 4.055) 4.366 6.255 ( 7.593 -5.039 -2.223) 9.380 6.310 ( -1.440 -3.741 0.439) 4.033 6.425 ( 5.954 -2.696 -1.362) 6.676 6.910 ( -2.855 3.562 2.568) 5.238 6.925 ( -2.359 14.493 2.427) 14.883 7.050 ( 1.801 -1.032 -2.502) 3.251 7.208 ( 11.271 6.550 -5.530) 14.160 7.318 ( -3.333 9.170 -4.781) 10.865 7.410 ( 9.759 1.148 3.931) 10.583 7.800 ( -0.243 2.739 -1.464) 3.115 7.840 ( 2.447 1.423 -0.193) 2.837 8.142 ( -4.619 -1.029 4.482) 6.518 8.251 ( -3.012 -3.412 -2.694) 5.289 8.348 ( -2.893 -2.651 -1.261) 4.122 8.435 ( 2.016 -6.001 -2.583) 6.837 8.703 ( -3.047 -1.343 5.474) 6.407 8.820 ( 0.718 0.044 -1.120) 1.331 8.927 ( -0.845 -0.513 1.084) 1.467 9.025 ( 3.563 -2.757 -3.081) 5.458 9.177 ( 1.292 -0.414 2.152) 2.544 9.253 ( 2.932 -0.876 -3.195) 4.424 9.395 ( 4.153 8.129 2.976) 9.601 9.451 ( 4.289 8.193 0.255) 9.251 9.729 ( -4.676 -0.920 6.240) 7.851 9.864 ( -1.177 -0.575 -0.059) 1.311 9.964 ( -4.433 0.791 1.942) 4.904 10.100 ( -4.067 -2.782 -2.450) 5.503 10.446 ( 9.692 4.588 15.902) 19.180 10.765 ( 3.449 5.363 -15.198) 16.482 11.010 ( -4.024 -4.563 15.676) 16.816 11.097 ( -3.071 -4.295 10.091) 11.389 11.259 ( -3.290 -3.500 -8.083) 9.402 11.307 ( -2.522 -4.302 -7.963) 9.396 12.487 ( -3.449 4.679 8.862) 10.599 12.583 ( 6.537 2.384 5.812) 9.066 12.704 ( 0.636 3.395 -11.381) 11.893 12.785 ( 6.203 2.221 -9.449) 11.519 13.157 ( -4.593 -6.512 1.485) 8.106 13.170 ( -2.733 -3.221 -0.358) 4.239 ======================= Grid point 231 (51/55) ======================= q-point: ( 0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 4.263 -0.996 5.225) 6.817 1.822 ( 1.284 5.736 -0.445) 5.894 1.950 ( -0.217 7.477 -1.153) 7.569 2.082 ( -11.479 -1.502 -0.765) 11.602 2.280 ( 13.251 5.837 4.126) 15.056 2.554 ( 3.956 -15.524 -0.566) 16.030 2.915 ( 7.909 6.413 7.267) 12.509 2.926 ( 5.615 -1.916 11.050) 12.542 3.086 ( -4.232 0.026 10.562) 11.378 3.129 ( -7.519 0.109 -3.925) 8.483 3.213 ( -3.276 -5.793 -1.611) 6.848 3.444 ( -3.708 -6.040 -7.466) 10.295 3.648 ( 3.760 8.437 16.300) 18.735 3.683 ( -0.610 -2.723 16.252) 16.490 3.824 ( 0.081 8.563 -1.785) 8.748 3.968 ( -2.734 9.702 -2.902) 10.489 4.025 ( 6.387 1.523 -6.801) 9.453 4.171 ( -2.152 -5.407 1.396) 5.985 4.248 ( 1.491 -4.417 -3.057) 5.575 4.401 ( 2.122 -1.262 -9.925) 10.227 4.457 ( 2.714 0.794 -4.680) 5.468 4.561 ( 0.330 2.046 -2.339) 3.125 4.650 ( -0.736 -1.615 -1.247) 2.169 4.702 ( 0.854 3.103 0.701) 3.294 4.872 ( -0.483 7.940 -8.923) 11.954 4.902 ( 3.991 1.049 -2.418) 4.783 5.059 ( -14.645 -5.047 -4.058) 16.013 5.199 ( -12.968 -3.536 -5.740) 14.616 5.522 ( 4.188 -5.400 0.690) 6.868 5.544 ( 1.676 -3.543 0.626) 3.969 5.663 ( 0.315 2.161 -0.354) 2.213 5.735 ( -3.349 1.965 -4.153) 5.685 6.104 ( 1.601 -0.909 5.950) 6.229 6.242 ( -0.965 -4.048 -1.652) 4.477 6.354 ( 9.571 -7.531 -0.967) 12.217 6.462 ( 4.315 -8.885 -4.668) 10.924 6.910 ( 1.073 1.090 5.093) 5.317 6.999 ( -2.890 7.202 -1.213) 7.855 7.073 ( -2.457 9.252 2.088) 9.798 7.255 ( -7.560 5.793 -6.144) 11.334 7.493 ( 9.078 5.796 -6.867) 12.773 7.507 ( -0.183 -3.164 5.550) 6.391 7.810 ( -1.057 4.583 1.615) 4.973 7.872 ( -1.320 3.408 -0.745) 3.730 8.119 ( 4.174 -2.520 -0.097) 4.877 8.191 ( -0.089 -2.167 -0.118) 2.172 8.245 ( -2.246 -5.392 -0.252) 5.846 8.351 ( -1.965 -8.710 -2.599) 9.299 8.680 ( -0.202 1.198 6.836) 6.943 8.839 ( -0.152 0.943 -5.867) 5.944 8.961 ( 5.102 0.251 3.537) 6.213 9.106 ( 4.029 -2.612 0.335) 4.814 9.148 ( 0.044 -1.821 -2.889) 3.415 9.230 ( -1.063 -7.482 -2.245) 7.883 9.557 ( 2.574 9.312 3.640) 10.324 9.569 ( -0.628 7.819 4.012) 8.811 9.670 ( -2.645 3.650 6.002) 7.506 9.822 ( -4.989 2.299 3.719) 6.634 9.972 ( -1.831 0.416 -3.469) 3.944 9.987 ( -0.428 -0.568 -3.349) 3.423 10.665 ( 9.819 4.087 14.998) 18.386 10.847 ( 1.367 1.704 4.233) 4.763 10.873 ( -6.669 -4.802 13.935) 16.178 11.039 ( -0.086 -0.799 -4.957) 5.021 11.175 ( -1.303 -3.367 -9.781) 10.426 11.213 ( -2.110 -4.158 -10.630) 11.607 12.470 ( -3.681 4.960 10.896) 12.525 12.694 ( 0.184 4.347 -8.583) 9.623 12.780 ( 6.838 0.985 1.840) 7.149 12.909 ( 4.933 0.870 -6.042) 7.848 12.998 ( -4.927 -7.091 4.434) 9.707 13.085 ( -2.268 -3.564 -5.183) 6.686 ======================= Grid point 232 (52/55) ======================= q-point: (-0.50 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -5.554 -4.038 6.547) 9.487 1.804 ( -5.745 2.018 3.026) 6.800 1.944 ( -6.542 4.690 -0.929) 8.103 2.088 ( 5.582 7.861 -0.987) 9.692 2.385 ( -2.788 -13.645 -4.981) 14.791 2.545 ( 11.705 -7.452 0.200) 13.877 2.891 ( -5.176 -3.590 13.432) 14.836 2.996 ( -6.971 -4.256 0.444) 8.179 3.025 ( 0.752 6.114 4.497) 7.627 3.101 ( 4.794 3.777 5.294) 8.079 3.224 ( 5.339 0.957 9.231) 10.707 3.369 ( 1.430 -2.043 -6.173) 6.658 3.651 ( -0.842 -0.445 15.157) 15.186 3.729 ( -9.985 7.237 8.887) 15.200 3.854 ( -3.773 3.573 0.325) 5.207 3.939 ( -3.306 -1.053 -3.681) 5.058 4.027 ( 0.095 -5.984 3.228) 6.800 4.141 ( 3.598 0.830 -3.059) 4.795 4.247 ( 1.690 -0.839 -9.294) 9.483 4.430 ( -2.528 -0.307 -8.475) 8.849 4.499 ( 1.541 -0.709 -6.829) 7.037 4.552 ( -0.819 0.258 -3.777) 3.873 4.634 ( -4.421 -0.038 1.273) 4.601 4.713 ( 2.052 -1.115 -2.445) 3.381 4.846 ( -0.644 0.777 -4.520) 4.631 4.938 ( -5.885 -1.443 -5.817) 8.400 5.091 ( 8.983 10.324 -4.457) 14.393 5.137 ( 9.048 9.882 -2.089) 13.560 5.525 ( 3.372 -6.019 1.467) 7.054 5.542 ( 1.183 -1.747 -0.887) 2.289 5.672 ( -1.657 0.788 0.882) 2.036 5.719 ( -1.072 3.197 -4.082) 5.295 6.126 ( 1.774 -2.165 4.988) 5.720 6.214 ( 1.833 -1.574 -0.033) 2.417 6.361 ( 1.054 -10.718 -2.393) 11.032 6.454 ( 6.306 -9.039 -3.386) 11.530 6.963 ( 2.819 0.036 2.155) 3.548 6.993 ( -3.269 4.460 -3.062) 6.321 7.100 ( -8.729 10.712 2.279) 14.005 7.194 ( -3.617 5.588 -2.705) 7.185 7.366 ( -9.519 -2.781 5.604) 11.390 7.628 ( 1.942 -2.254 -6.507) 7.155 7.824 ( -2.865 1.483 -0.269) 3.238 7.901 ( -0.294 5.841 -3.201) 6.667 8.105 ( 0.333 -6.261 0.738) 6.313 8.193 ( 2.866 0.374 -0.690) 2.971 8.271 ( 4.715 -3.834 -0.603) 6.107 8.304 ( 6.403 -0.680 0.988) 6.515 8.701 ( 1.506 0.509 7.324) 7.494 8.822 ( -2.392 0.623 -7.367) 7.770 8.999 ( -3.246 -5.249 0.650) 6.206 9.064 ( 0.552 -0.897 4.761) 4.876 9.119 ( 1.922 -5.546 -1.474) 6.052 9.238 ( 3.984 -0.873 -2.118) 4.595 9.499 ( -9.749 4.153 6.095) 12.225 9.600 ( -7.221 3.033 4.042) 8.814 9.757 ( 1.907 4.211 0.308) 4.634 9.827 ( 3.579 7.100 2.037) 8.208 9.889 ( -1.903 -1.857 0.089) 2.660 10.027 ( 0.014 1.431 -4.393) 4.621 10.655 ( -10.580 -6.162 14.724) 19.149 10.846 ( 6.647 0.741 13.486) 15.053 10.928 ( 5.122 4.392 10.480) 12.464 10.989 ( -4.027 -2.899 -11.103) 12.161 11.184 ( 4.619 -0.449 -10.794) 11.749 11.208 ( 3.512 -0.173 -8.549) 9.243 12.466 ( -2.770 5.396 10.773) 12.364 12.711 ( -2.337 3.592 -11.913) 12.660 12.789 ( -4.551 -6.924 4.847) 9.599 12.898 ( -4.020 -3.980 -6.583) 8.679 12.981 ( 8.278 1.166 4.858) 9.669 13.093 ( 4.549 0.074 -4.743) 6.572 ======================= Grid point 233 (53/55) ======================= q-point: (-0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -7.430 -1.238 8.763) 11.555 1.689 ( -7.344 -1.281 2.777) 7.955 1.849 ( -11.736 5.072 2.146) 12.964 2.046 ( -11.137 -4.963 -5.737) 13.475 2.420 ( 10.611 2.936 -3.699) 11.614 2.506 ( -4.203 -13.532 6.731) 15.687 2.720 ( -7.675 -1.987 4.202) 8.973 2.785 ( -8.336 -5.523 -0.412) 10.008 3.127 ( -1.494 1.376 11.113) 11.297 3.306 ( 7.405 10.575 3.961) 13.504 3.329 ( 6.022 3.445 12.040) 13.895 3.410 ( 3.369 -1.297 -1.642) 3.967 3.458 ( -16.005 1.926 5.571) 17.056 3.612 ( -12.719 -2.292 -0.079) 12.924 3.739 ( 0.226 2.461 4.818) 5.415 3.950 ( 3.280 -2.453 -4.262) 5.912 3.998 ( -0.919 -3.714 1.329) 4.050 4.130 ( -2.980 -1.359 -5.981) 6.819 4.347 ( 8.486 -1.649 -1.209) 8.729 4.423 ( 5.037 2.026 -2.280) 5.888 4.457 ( 1.231 -0.880 -4.581) 4.825 4.592 ( 6.518 1.369 -7.056) 9.703 4.676 ( 2.899 2.693 3.648) 5.382 4.783 ( 3.447 3.628 -5.789) 7.652 4.900 ( 2.483 -0.648 -6.533) 7.019 4.929 ( 8.776 -2.605 -3.995) 9.988 5.340 ( 6.466 8.429 -2.318) 10.874 5.350 ( 4.149 6.167 0.098) 7.434 5.532 ( 3.319 -3.583 -0.196) 4.888 5.560 ( 3.274 -2.279 -2.412) 4.662 5.650 ( -2.380 3.103 2.242) 4.508 5.728 ( -0.795 1.198 -4.203) 4.442 6.131 ( 2.122 -1.864 1.999) 3.460 6.261 ( -1.461 -3.900 -3.175) 5.237 6.269 ( 4.194 -2.574 3.687) 6.149 6.439 ( 1.100 -6.980 -2.132) 7.381 6.957 ( -6.719 6.802 -2.288) 9.831 6.997 ( -2.618 3.539 -4.060) 5.988 7.026 ( -4.275 -0.548 -0.121) 4.312 7.096 ( -10.494 -4.086 5.659) 12.603 7.252 ( -5.126 6.712 1.330) 8.550 7.506 ( -6.705 -8.997 -5.634) 12.555 7.792 ( -3.469 1.756 -1.020) 4.020 7.867 ( -2.713 -3.559 -2.533) 5.142 8.165 ( 5.519 1.739 2.305) 6.229 8.250 ( 2.766 2.293 -2.572) 4.419 8.353 ( 4.663 0.363 -1.288) 4.852 8.395 ( 3.711 -1.904 1.037) 4.298 8.742 ( 3.481 -1.201 6.322) 7.316 8.794 ( -0.817 1.354 -3.941) 4.247 8.946 ( 2.093 -1.073 0.104) 2.355 8.998 ( -1.051 -2.289 -0.742) 2.626 9.154 ( 0.019 0.011 3.746) 3.747 9.244 ( -0.985 -1.525 -1.685) 2.476 9.373 ( -8.349 2.940 4.357) 9.866 9.441 ( -10.518 0.382 1.517) 10.633 9.826 ( 2.082 -3.931 1.835) 4.812 9.845 ( 3.677 0.213 -3.920) 5.379 9.991 ( 5.008 3.756 3.962) 7.408 10.064 ( 0.791 5.287 -3.513) 6.397 10.411 ( -10.472 -3.655 18.191) 21.306 10.805 ( -6.666 -3.831 -17.964) 19.540 11.013 ( 6.142 0.832 14.974) 16.206 11.076 ( 6.499 2.624 12.893) 14.675 11.269 ( 4.427 0.270 -9.012) 10.044 11.295 ( 4.770 1.102 -6.216) 7.912 12.476 ( -2.364 4.935 8.541) 10.144 12.612 ( -5.427 -5.947 6.216) 10.172 12.711 ( -2.881 2.241 -11.786) 12.338 12.767 ( -5.288 -4.041 -9.750) 11.804 13.149 ( 8.245 1.559 1.733) 8.568 13.175 ( 3.907 0.303 -0.166) 3.922 ======================= Grid point 238 (54/55) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 3.842 3.884 10.207) 11.577 1.843 ( 4.863 7.614 -3.570) 9.714 2.053 ( 3.799 4.220 5.190) 7.693 2.151 ( -0.424 5.586 -3.812) 6.776 2.297 ( 3.346 -12.172 1.201) 12.680 2.312 ( -11.161 -0.196 -0.486) 11.173 2.849 ( 3.496 4.797 10.412) 11.985 2.897 ( 2.700 9.718 3.511) 10.680 3.119 ( -1.488 -5.491 6.466) 8.612 3.213 ( -4.856 -5.243 5.262) 8.874 3.276 ( -4.426 -2.470 -1.927) 5.423 3.321 ( 4.621 -9.352 -5.107) 11.614 3.653 ( 1.307 1.762 15.217) 15.374 3.751 ( -3.387 7.577 13.434) 15.791 3.867 ( 3.788 6.332 -1.143) 7.467 3.922 ( 5.240 0.623 1.827) 5.584 4.059 ( 5.459 4.918 -3.950) 8.342 4.163 ( -0.792 -2.199 1.381) 2.715 4.212 ( -1.423 0.727 -11.541) 11.651 4.390 ( -3.323 -2.204 -13.629) 14.200 4.466 ( 0.040 6.138 -0.729) 6.181 4.528 ( 1.770 0.889 -5.672) 6.008 4.677 ( 0.539 -0.856 1.277) 1.629 4.706 ( -2.995 -4.561 0.104) 5.457 4.844 ( 1.776 0.757 -2.684) 3.306 4.916 ( 2.418 5.350 -10.513) 12.042 5.302 ( -4.554 -3.983 -0.792) 6.102 5.338 ( 0.438 -9.095 0.673) 9.130 5.378 ( -4.384 -5.126 -3.614) 7.653 5.422 ( -4.475 -5.420 -3.234) 7.737 5.712 ( 0.440 3.130 2.013) 3.747 5.780 ( 2.166 0.989 -4.383) 4.988 6.081 ( -1.258 -1.264 6.705) 6.938 6.161 ( -1.068 -3.548 3.815) 5.319 6.264 ( -1.418 -0.687 -3.438) 3.782 6.363 ( -0.764 -3.190 -7.735) 8.402 6.926 ( -3.183 -1.086 4.727) 5.802 7.018 ( 0.736 -0.154 -4.808) 4.867 7.227 ( 0.007 11.535 4.961) 12.556 7.319 ( 12.763 4.465 -4.048) 14.115 7.413 ( 7.540 -0.070 3.595) 8.353 7.513 ( -5.344 8.052 -5.825) 11.284 7.869 ( 4.922 2.188 0.346) 5.398 7.891 ( -2.088 6.694 -1.753) 7.229 8.104 ( 0.327 -4.240 2.437) 4.902 8.149 ( -5.670 -4.691 -1.952) 7.614 8.262 ( -3.586 -7.164 -0.649) 8.038 8.269 ( -3.113 -8.050 -1.000) 8.688 8.705 ( -0.217 0.895 7.220) 7.278 8.847 ( 2.060 2.668 -6.110) 6.978 8.921 ( -0.473 1.310 3.455) 3.725 9.018 ( 2.157 1.827 -5.331) 6.034 9.116 ( -1.072 -5.918 4.963) 7.797 9.214 ( -2.739 -2.908 -4.190) 5.790 9.564 ( 6.258 7.786 7.206) 12.317 9.630 ( 4.291 8.443 2.307) 9.748 9.778 ( -3.715 4.449 6.007) 8.348 9.846 ( 2.377 -0.916 0.262) 2.561 9.954 ( 1.314 -2.916 0.044) 3.199 10.047 ( -2.558 -1.540 -5.371) 6.145 10.580 ( 5.404 8.611 16.427) 19.319 10.847 ( -1.038 -0.977 3.025) 3.344 10.929 ( -2.973 -0.158 6.289) 6.958 11.007 ( 1.193 -3.741 2.389) 4.596 11.179 ( -2.992 -4.270 -11.156) 12.315 11.202 ( -2.904 -5.518 -9.812) 11.625 12.600 ( 5.379 1.538 8.731) 10.369 12.626 ( -1.550 6.556 8.621) 10.941 12.800 ( -0.673 4.337 -10.655) 11.524 12.814 ( 4.813 1.947 -9.450) 10.782 12.998 ( -4.442 -8.691 4.619) 10.798 13.090 ( -2.975 -4.622 -4.349) 7.009 ======================= Grid point 239 (55/55) ======================= q-point: ( 0.38 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( -0.406 -0.241 12.185) 12.194 1.944 ( -2.908 4.563 -5.639) 7.815 2.093 ( 0.584 6.420 1.753) 6.680 2.098 ( -5.897 3.425 1.499) 6.983 2.254 ( 2.776 -8.280 0.612) 8.754 2.297 ( 7.205 -7.629 -3.230) 10.979 2.920 ( -0.026 1.621 15.024) 15.111 3.015 ( 0.587 -5.246 13.008) 14.038 3.055 ( 0.846 2.289 6.855) 7.276 3.122 ( -2.209 6.927 -6.517) 9.764 3.183 ( -2.144 -0.361 -4.016) 4.567 3.300 ( 2.692 -7.447 -8.020) 11.271 3.653 ( -0.486 0.017 17.227) 17.234 3.812 ( 3.762 5.619 16.138) 17.498 3.903 ( -0.590 -0.506 -0.376) 0.864 3.932 ( -1.518 -7.619 10.537) 13.091 4.099 ( -1.414 3.386 2.042) 4.199 4.176 ( -5.151 8.077 -12.102) 15.435 4.266 ( -2.145 0.268 -13.942) 14.108 4.329 ( 5.159 -3.780 -19.095) 20.138 4.532 ( 0.298 3.415 0.216) 3.435 4.582 ( -1.501 1.360 -4.104) 4.577 4.620 ( 3.547 -2.333 -0.230) 4.252 4.669 ( -0.145 -4.996 -2.709) 5.685 5.015 ( -11.063 3.376 3.521) 12.091 5.044 ( 2.929 9.555 -0.884) 10.033 5.098 ( -0.304 9.783 -6.915) 11.984 5.156 ( -7.150 2.738 -7.891) 10.995 5.326 ( 7.781 -12.668 1.220) 14.917 5.395 ( 6.399 -11.087 -4.574) 13.594 5.739 ( -1.590 3.602 1.663) 4.274 5.796 ( -2.148 2.907 -3.763) 5.218 6.085 ( 1.591 -0.802 9.410) 9.578 6.105 ( 1.997 -5.935 7.754) 9.967 6.288 ( 4.279 -1.556 -8.219) 9.396 6.305 ( -0.877 -4.250 -10.121) 11.012 6.900 ( 1.414 -1.081 6.835) 7.063 7.018 ( 0.083 -0.583 -5.611) 5.642 7.319 ( -2.582 9.888 4.712) 11.253 7.410 ( -8.077 5.987 -2.697) 10.410 7.449 ( -2.482 -1.295 3.199) 4.251 7.563 ( 4.631 -0.193 -6.477) 7.964 7.939 ( -6.110 4.804 0.966) 7.833 7.963 ( 0.939 8.021 -1.068) 8.146 8.054 ( 1.130 -3.980 1.492) 4.398 8.096 ( 0.920 -3.535 -2.705) 4.545 8.143 ( 4.584 -6.358 0.427) 7.850 8.161 ( 3.694 -7.821 -1.186) 8.730 8.717 ( -1.046 1.929 8.125) 8.416 8.888 ( -2.052 3.240 -8.620) 9.435 8.964 ( 2.980 0.067 5.748) 6.474 9.016 ( -0.478 -4.286 4.666) 6.354 9.091 ( -1.248 -3.876 -5.748) 7.044 9.130 ( 4.090 -1.407 -5.636) 7.104 9.681 ( -4.739 4.142 8.362) 10.466 9.728 ( -0.851 4.073 8.238) 9.229 9.779 ( -0.280 5.202 8.124) 9.651 9.859 ( 0.907 1.390 1.333) 2.129 9.916 ( -2.667 -3.833 -4.764) 6.671 10.034 ( 0.049 2.423 -8.227) 8.576 10.739 ( 2.745 1.078 17.178) 17.429 10.764 ( -2.945 -2.089 15.741) 16.150 10.898 ( 0.853 1.677 7.854) 8.076 11.043 ( -2.237 0.678 -10.894) 11.142 11.097 ( 1.985 -2.376 -13.733) 14.078 11.134 ( 2.303 -3.641 -11.102) 11.909 12.606 ( -4.853 7.774 9.517) 13.212 12.755 ( 3.580 -3.085 6.520) 8.053 12.806 ( -3.192 3.969 -7.461) 9.034 12.856 ( 2.157 -3.882 5.205) 6.842 12.899 ( 0.689 -2.418 -7.176) 7.603 13.014 ( 1.758 -2.569 -8.068) 8.648 =================== 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 3/32256 10.0 232.440 232.440 296.346 -0.000 0.000 0.000 3/32256 20.0 35.740 35.740 72.017 -0.000 0.000 0.000 3/32256 30.0 15.487 15.487 31.966 -0.000 0.000 0.000 3/32256 40.0 9.303 9.303 18.701 -0.000 0.000 0.000 3/32256 50.0 6.490 6.490 12.678 -0.000 0.000 0.000 3/32256 60.0 4.931 4.931 9.406 -0.000 0.000 0.000 3/32256 70.0 3.958 3.958 7.411 -0.000 0.000 0.000 3/32256 80.0 3.300 3.300 6.090 -0.000 0.000 0.000 3/32256 90.0 2.828 2.828 5.163 -0.000 0.000 0.000 3/32256 100.0 2.475 2.475 4.481 -0.000 0.000 0.000 3/32256 110.0 2.202 2.202 3.961 -0.000 0.000 0.000 3/32256 120.0 1.984 1.984 3.552 -0.000 0.000 0.000 3/32256 130.0 1.806 1.806 3.223 -0.000 0.000 0.000 3/32256 140.0 1.659 1.659 2.952 -0.000 0.000 0.000 3/32256 150.0 1.534 1.534 2.725 -0.000 0.000 0.000 3/32256 160.0 1.428 1.428 2.532 -0.000 0.000 0.000 3/32256 170.0 1.336 1.336 2.366 -0.000 0.000 0.000 3/32256 180.0 1.255 1.255 2.221 -0.000 0.000 0.000 3/32256 190.0 1.184 1.184 2.094 -0.000 0.000 0.000 3/32256 200.0 1.120 1.120 1.981 -0.000 0.000 0.000 3/32256 210.0 1.064 1.064 1.880 -0.000 0.000 0.000 3/32256 220.0 1.013 1.013 1.789 -0.000 0.000 0.000 3/32256 230.0 0.966 0.966 1.707 -0.000 0.000 0.000 3/32256 240.0 0.924 0.924 1.632 -0.000 0.000 0.000 3/32256 250.0 0.886 0.886 1.564 -0.000 0.000 0.000 3/32256 260.0 0.850 0.850 1.501 -0.000 0.000 0.000 3/32256 270.0 0.818 0.818 1.444 -0.000 0.000 0.000 3/32256 280.0 0.787 0.787 1.390 -0.000 0.000 0.000 3/32256 290.0 0.759 0.759 1.341 -0.000 0.000 0.000 3/32256 300.0 0.733 0.733 1.295 -0.000 0.000 0.000 3/32256 310.0 0.709 0.709 1.252 -0.000 0.000 0.000 3/32256 320.0 0.686 0.686 1.212 -0.000 0.000 0.000 3/32256 330.0 0.665 0.665 1.174 -0.000 0.000 0.000 3/32256 340.0 0.645 0.645 1.139 -0.000 0.000 0.000 3/32256 350.0 0.626 0.626 1.106 -0.000 0.000 0.000 3/32256 360.0 0.609 0.609 1.075 -0.000 0.000 0.000 3/32256 370.0 0.592 0.592 1.045 -0.000 0.000 0.000 3/32256 380.0 0.576 0.576 1.017 -0.000 0.000 0.000 3/32256 390.0 0.561 0.561 0.991 -0.000 0.000 0.000 3/32256 400.0 0.547 0.547 0.966 -0.000 0.000 0.000 3/32256 410.0 0.533 0.533 0.942 -0.000 0.000 0.000 3/32256 420.0 0.520 0.520 0.919 -0.000 0.000 0.000 3/32256 430.0 0.508 0.508 0.897 -0.000 0.000 0.000 3/32256 440.0 0.496 0.496 0.877 -0.000 0.000 0.000 3/32256 450.0 0.485 0.485 0.857 -0.000 0.000 0.000 3/32256 460.0 0.475 0.475 0.838 -0.000 0.000 0.000 3/32256 470.0 0.464 0.464 0.820 -0.000 0.000 0.000 3/32256 480.0 0.455 0.455 0.803 -0.000 0.000 0.000 3/32256 490.0 0.445 0.445 0.786 -0.000 0.000 0.000 3/32256 500.0 0.436 0.436 0.771 -0.000 0.000 0.000 3/32256 510.0 0.428 0.428 0.755 -0.000 0.000 0.000 3/32256 520.0 0.419 0.419 0.741 -0.000 0.000 0.000 3/32256 530.0 0.411 0.411 0.727 -0.000 0.000 0.000 3/32256 540.0 0.404 0.404 0.713 -0.000 0.000 0.000 3/32256 550.0 0.396 0.396 0.700 -0.000 0.000 0.000 3/32256 560.0 0.389 0.389 0.688 -0.000 0.000 0.000 3/32256 570.0 0.382 0.382 0.675 -0.000 0.000 0.000 3/32256 580.0 0.376 0.376 0.664 -0.000 0.000 0.000 3/32256 590.0 0.369 0.369 0.652 -0.000 0.000 0.000 3/32256 600.0 0.363 0.363 0.641 -0.000 0.000 0.000 3/32256 610.0 0.357 0.357 0.631 -0.000 0.000 0.000 3/32256 620.0 0.351 0.351 0.621 -0.000 0.000 0.000 3/32256 630.0 0.346 0.346 0.611 -0.000 0.000 0.000 3/32256 640.0 0.340 0.340 0.601 -0.000 0.000 0.000 3/32256 650.0 0.335 0.335 0.592 -0.000 0.000 0.000 3/32256 660.0 0.330 0.330 0.583 -0.000 0.000 0.000 3/32256 670.0 0.325 0.325 0.574 -0.000 0.000 0.000 3/32256 680.0 0.320 0.320 0.566 -0.000 0.000 0.000 3/32256 690.0 0.315 0.315 0.557 -0.000 0.000 0.000 3/32256 700.0 0.311 0.311 0.549 -0.000 0.000 0.000 3/32256 710.0 0.306 0.306 0.542 -0.000 0.000 0.000 3/32256 720.0 0.302 0.302 0.534 -0.000 0.000 0.000 3/32256 730.0 0.298 0.298 0.527 -0.000 0.000 0.000 3/32256 740.0 0.294 0.294 0.520 -0.000 0.000 0.000 3/32256 750.0 0.290 0.290 0.513 -0.000 0.000 0.000 3/32256 760.0 0.286 0.286 0.506 -0.000 0.000 0.000 3/32256 770.0 0.282 0.282 0.499 -0.000 0.000 0.000 3/32256 780.0 0.279 0.279 0.493 -0.000 0.000 0.000 3/32256 790.0 0.275 0.275 0.487 -0.000 0.000 0.000 3/32256 800.0 0.272 0.272 0.481 -0.000 0.000 0.000 3/32256 810.0 0.268 0.268 0.475 -0.000 0.000 0.000 3/32256 820.0 0.265 0.265 0.469 -0.000 0.000 0.000 3/32256 830.0 0.262 0.262 0.463 -0.000 0.000 0.000 3/32256 840.0 0.259 0.259 0.458 -0.000 0.000 0.000 3/32256 850.0 0.256 0.256 0.452 -0.000 0.000 0.000 3/32256 860.0 0.253 0.253 0.447 -0.000 0.000 0.000 3/32256 870.0 0.250 0.250 0.442 -0.000 0.000 0.000 3/32256 880.0 0.247 0.247 0.437 -0.000 0.000 0.000 3/32256 890.0 0.244 0.244 0.432 -0.000 0.000 0.000 3/32256 900.0 0.242 0.242 0.427 -0.000 0.000 0.000 3/32256 910.0 0.239 0.239 0.422 -0.000 0.000 0.000 3/32256 920.0 0.236 0.236 0.418 -0.000 0.000 0.000 3/32256 930.0 0.234 0.234 0.413 -0.000 0.000 0.000 3/32256 940.0 0.231 0.231 0.409 -0.000 0.000 0.000 3/32256 950.0 0.229 0.229 0.404 -0.000 0.000 0.000 3/32256 960.0 0.226 0.226 0.400 -0.000 0.000 0.000 3/32256 970.0 0.224 0.224 0.396 -0.000 0.000 0.000 3/32256 980.0 0.222 0.222 0.392 -0.000 0.000 0.000 3/32256 990.0 0.220 0.220 0.388 -0.000 0.000 0.000 3/32256 1000.0 0.217 0.217 0.384 -0.000 0.000 0.000 3/32256 Thermal conductivity related properties were written into "kappa-m887.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:43:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|