----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:41:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.662371480561843 0.000000000000000 0.000000000000000 b 0.000000000000000 4.760466970000001 0.000000000000000 c -0.041812554537548 0.000000000000000 14.777259897182164 Atomic positions (fractional): *1 Ba 0.44248707359783 0.75000000000000 0.65408822345377 137.327 2 Ba 0.55751292640217 0.25000000000000 0.34591177654623 137.327 *3 La 0.07629776609396 0.25000000000000 0.85017172487245 138.905 4 La 0.92370223390604 0.75000000000000 0.14982827512755 138.905 *5 I 0.44243934210941 0.25000000000000 0.83470066399217 126.904 *6 I 0.32274725318821 0.75000000000000 0.43170228775294 126.904 *7 I 0.18708737278795 0.75000000000000 0.98615280484578 126.904 *8 I 0.13757437971412 0.25000000000000 0.64138225550829 126.904 *9 I 0.14725815608187 0.25000000000000 0.20875004072267 126.904 10 I 0.85274184391813 0.75000000000000 0.79124995927733 126.904 11 I 0.86242562028588 0.75000000000000 0.35861774449171 126.904 12 I 0.81291262721205 0.25000000000000 0.01384719515422 126.904 13 I 0.67725274681179 0.25000000000000 0.56829771224706 126.904 14 I 0.55756065789059 0.75000000000000 0.16529933600783 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.662371480561843 0.000000000000000 0.000000000000000 b 0.000000000000000 4.760466970000001 0.000000000000000 c -0.041812554537548 0.000000000000000 14.777259897182164 Atomic positions (fractional): *1 Ba 0.44248707359783 0.75000000000000 0.65408822345377 137.327 > 1 2 Ba 0.55751292640217 0.25000000000000 0.34591177654623 137.327 > 2 *3 La 0.07629776609396 0.25000000000000 0.85017172487245 138.905 > 3 4 La 0.92370223390604 0.75000000000000 0.14982827512755 138.905 > 4 *5 I 0.44243934210941 0.25000000000000 0.83470066399217 126.904 > 5 *6 I 0.32274725318821 0.75000000000000 0.43170228775294 126.904 > 6 *7 I 0.18708737278795 0.75000000000000 0.98615280484578 126.904 > 7 *8 I 0.13757437971412 0.25000000000000 0.64138225550829 126.904 > 8 *9 I 0.14725815608187 0.25000000000000 0.20875004072267 126.904 > 9 10 I 0.85274184391813 0.75000000000000 0.79124995927733 126.904 > 10 11 I 0.86242562028588 0.75000000000000 0.35861774449171 126.904 > 11 12 I 0.81291262721205 0.25000000000000 0.01384719515422 126.904 > 12 13 I 0.67725274681179 0.25000000000000 0.56829771224706 126.904 > 13 14 I 0.55756065789059 0.75000000000000 0.16529933600783 126.904 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.324742961123686 0.000000000000000 0.000000000000000 b 0.000000000000000 19.041867880000005 0.000000000000000 c -0.041812554537548 0.000000000000000 14.777259897182164 Atomic positions (fractional): *1 Ba 0.22124353679891 0.18750000000000 0.65408822345377 137.327 > 1 2 Ba 0.72124353679891 0.18750000000000 0.65408822345377 137.327 > 1 3 Ba 0.22124353679891 0.43750000000000 0.65408822345377 137.327 > 1 4 Ba 0.72124353679891 0.43750000000000 0.65408822345377 137.327 > 1 5 Ba 0.22124353679891 0.68750000000000 0.65408822345377 137.327 > 1 6 Ba 0.72124353679891 0.68750000000000 0.65408822345377 137.327 > 1 7 Ba 0.22124353679891 0.93750000000000 0.65408822345377 137.327 > 1 8 Ba 0.72124353679891 0.93750000000000 0.65408822345377 137.327 > 1 9 Ba 0.27875646320109 0.06250000000000 0.34591177654623 137.327 > 2 10 Ba 0.77875646320109 0.06250000000000 0.34591177654623 137.327 > 2 11 Ba 0.27875646320109 0.31250000000000 0.34591177654623 137.327 > 2 12 Ba 0.77875646320109 0.31250000000000 0.34591177654623 137.327 > 2 13 Ba 0.27875646320109 0.56250000000000 0.34591177654623 137.327 > 2 14 Ba 0.77875646320109 0.56250000000000 0.34591177654623 137.327 > 2 15 Ba 0.27875646320109 0.81250000000000 0.34591177654623 137.327 > 2 16 Ba 0.77875646320109 0.81250000000000 0.34591177654623 137.327 > 2 *17 La 0.03814888304698 0.06250000000000 0.85017172487245 138.905 > 3 18 La 0.53814888304698 0.06250000000000 0.85017172487245 138.905 > 3 19 La 0.03814888304698 0.31250000000000 0.85017172487245 138.905 > 3 20 La 0.53814888304698 0.31250000000000 0.85017172487245 138.905 > 3 21 La 0.03814888304698 0.56250000000000 0.85017172487245 138.905 > 3 22 La 0.53814888304698 0.56250000000000 0.85017172487245 138.905 > 3 23 La 0.03814888304698 0.81250000000000 0.85017172487245 138.905 > 3 24 La 0.53814888304698 0.81250000000000 0.85017172487245 138.905 > 3 25 La 0.46185111695302 0.18750000000000 0.14982827512755 138.905 > 4 26 La 0.96185111695302 0.18750000000000 0.14982827512755 138.905 > 4 27 La 0.46185111695302 0.43750000000000 0.14982827512755 138.905 > 4 28 La 0.96185111695302 0.43750000000000 0.14982827512755 138.905 > 4 29 La 0.46185111695302 0.68750000000000 0.14982827512755 138.905 > 4 30 La 0.96185111695302 0.68750000000000 0.14982827512755 138.905 > 4 31 La 0.46185111695302 0.93750000000000 0.14982827512755 138.905 > 4 32 La 0.96185111695302 0.93750000000000 0.14982827512755 138.905 > 4 *33 I 0.22121967105470 0.06250000000000 0.83470066399217 126.904 > 5 34 I 0.72121967105470 0.06250000000000 0.83470066399217 126.904 > 5 35 I 0.22121967105470 0.31250000000000 0.83470066399217 126.904 > 5 36 I 0.72121967105470 0.31250000000000 0.83470066399217 126.904 > 5 37 I 0.22121967105470 0.56250000000000 0.83470066399217 126.904 > 5 38 I 0.72121967105470 0.56250000000000 0.83470066399217 126.904 > 5 39 I 0.22121967105470 0.81250000000000 0.83470066399217 126.904 > 5 40 I 0.72121967105470 0.81250000000000 0.83470066399217 126.904 > 5 *41 I 0.16137362659411 0.18750000000000 0.43170228775294 126.904 > 6 42 I 0.66137362659411 0.18750000000000 0.43170228775294 126.904 > 6 43 I 0.16137362659411 0.43750000000000 0.43170228775294 126.904 > 6 44 I 0.66137362659411 0.43750000000000 0.43170228775294 126.904 > 6 45 I 0.16137362659411 0.68750000000000 0.43170228775294 126.904 > 6 46 I 0.66137362659411 0.68750000000000 0.43170228775294 126.904 > 6 47 I 0.16137362659411 0.93750000000000 0.43170228775294 126.904 > 6 48 I 0.66137362659411 0.93750000000000 0.43170228775294 126.904 > 6 *49 I 0.09354368639397 0.18750000000000 0.98615280484578 126.904 > 7 50 I 0.59354368639397 0.18750000000000 0.98615280484578 126.904 > 7 51 I 0.09354368639397 0.43750000000000 0.98615280484578 126.904 > 7 52 I 0.59354368639397 0.43750000000000 0.98615280484578 126.904 > 7 53 I 0.09354368639397 0.68750000000000 0.98615280484578 126.904 > 7 54 I 0.59354368639397 0.68750000000000 0.98615280484578 126.904 > 7 55 I 0.09354368639397 0.93750000000000 0.98615280484578 126.904 > 7 56 I 0.59354368639397 0.93750000000000 0.98615280484578 126.904 > 7 *57 I 0.06878718985706 0.06250000000000 0.64138225550829 126.904 > 8 58 I 0.56878718985706 0.06250000000000 0.64138225550829 126.904 > 8 59 I 0.06878718985706 0.31250000000000 0.64138225550829 126.904 > 8 60 I 0.56878718985706 0.31250000000000 0.64138225550829 126.904 > 8 61 I 0.06878718985706 0.56250000000000 0.64138225550829 126.904 > 8 62 I 0.56878718985706 0.56250000000000 0.64138225550829 126.904 > 8 63 I 0.06878718985706 0.81250000000000 0.64138225550829 126.904 > 8 64 I 0.56878718985706 0.81250000000000 0.64138225550829 126.904 > 8 *65 I 0.07362907804094 0.06250000000000 0.20875004072267 126.904 > 9 66 I 0.57362907804094 0.06250000000000 0.20875004072267 126.904 > 9 67 I 0.07362907804094 0.31250000000000 0.20875004072267 126.904 > 9 68 I 0.57362907804094 0.31250000000000 0.20875004072267 126.904 > 9 69 I 0.07362907804094 0.56250000000000 0.20875004072267 126.904 > 9 70 I 0.57362907804094 0.56250000000000 0.20875004072267 126.904 > 9 71 I 0.07362907804094 0.81250000000000 0.20875004072267 126.904 > 9 72 I 0.57362907804094 0.81250000000000 0.20875004072267 126.904 > 9 73 I 0.42637092195906 0.18750000000000 0.79124995927733 126.904 > 10 74 I 0.92637092195906 0.18750000000000 0.79124995927733 126.904 > 10 75 I 0.42637092195906 0.43750000000000 0.79124995927733 126.904 > 10 76 I 0.92637092195906 0.43750000000000 0.79124995927733 126.904 > 10 77 I 0.42637092195906 0.68750000000000 0.79124995927733 126.904 > 10 78 I 0.92637092195906 0.68750000000000 0.79124995927733 126.904 > 10 79 I 0.42637092195906 0.93750000000000 0.79124995927733 126.904 > 10 80 I 0.92637092195906 0.93750000000000 0.79124995927733 126.904 > 10 81 I 0.43121281014294 0.18750000000000 0.35861774449171 126.904 > 11 82 I 0.93121281014294 0.18750000000000 0.35861774449171 126.904 > 11 83 I 0.43121281014294 0.43750000000000 0.35861774449171 126.904 > 11 84 I 0.93121281014294 0.43750000000000 0.35861774449171 126.904 > 11 85 I 0.43121281014294 0.68750000000000 0.35861774449171 126.904 > 11 86 I 0.93121281014294 0.68750000000000 0.35861774449171 126.904 > 11 87 I 0.43121281014294 0.93750000000000 0.35861774449171 126.904 > 11 88 I 0.93121281014294 0.93750000000000 0.35861774449171 126.904 > 11 89 I 0.40645631360603 0.06250000000000 0.01384719515422 126.904 > 12 90 I 0.90645631360603 0.06250000000000 0.01384719515422 126.904 > 12 91 I 0.40645631360603 0.31250000000000 0.01384719515422 126.904 > 12 92 I 0.90645631360603 0.31250000000000 0.01384719515422 126.904 > 12 93 I 0.40645631360603 0.56250000000000 0.01384719515422 126.904 > 12 94 I 0.90645631360603 0.56250000000000 0.01384719515422 126.904 > 12 95 I 0.40645631360603 0.81250000000000 0.01384719515422 126.904 > 12 96 I 0.90645631360603 0.81250000000000 0.01384719515422 126.904 > 12 97 I 0.33862637340589 0.06250000000000 0.56829771224706 126.904 > 13 98 I 0.83862637340589 0.06250000000000 0.56829771224706 126.904 > 13 99 I 0.33862637340589 0.31250000000000 0.56829771224706 126.904 > 13 100 I 0.83862637340589 0.31250000000000 0.56829771224706 126.904 > 13 101 I 0.33862637340589 0.56250000000000 0.56829771224706 126.904 > 13 102 I 0.83862637340589 0.56250000000000 0.56829771224706 126.904 > 13 103 I 0.33862637340589 0.81250000000000 0.56829771224706 126.904 > 13 104 I 0.83862637340589 0.81250000000000 0.56829771224706 126.904 > 13 105 I 0.27878032894530 0.18750000000000 0.16529933600783 126.904 > 14 106 I 0.77878032894530 0.18750000000000 0.16529933600783 126.904 > 14 107 I 0.27878032894530 0.43750000000000 0.16529933600783 126.904 > 14 108 I 0.77878032894530 0.43750000000000 0.16529933600783 126.904 > 14 109 I 0.27878032894530 0.68750000000000 0.16529933600783 126.904 > 14 110 I 0.77878032894530 0.68750000000000 0.16529933600783 126.904 > 14 111 I 0.27878032894530 0.93750000000000 0.16529933600783 126.904 > 14 112 I 0.77878032894530 0.93750000000000 0.16529933600783 126.904 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3483239 0.0000000 -0.2700184 0.0000000 4.5927665 0.0000000 -0.2700338 0.0000000 4.5677714 -------------------------- Born effective charges -------------------------- 1 Ba 2.2214742 0.0000000 -0.3093824 0.0000000 2.8636286 0.0000000 -0.3504351 0.0000000 2.5728634 2 Ba 2.2214742 0.0000000 -0.3093824 0.0000000 2.8636286 0.0000000 -0.3504351 0.0000000 2.5728634 3 La 3.0406625 0.0000000 -0.5600221 0.0000000 3.9281417 0.0000000 -0.4928116 0.0000000 3.5338123 4 La 3.0406625 0.0000000 -0.5600221 0.0000000 3.9281417 0.0000000 -0.4928116 0.0000000 3.5338123 5 I -1.5909454 0.0000000 0.3489610 0.0000000 -1.0065620 0.0000000 0.3212788 0.0000000 -0.9820756 6 I -0.9491304 0.0000000 0.2350183 0.0000000 -1.3307476 0.0000000 0.2161702 0.0000000 -1.6162265 7 I -0.5355720 0.0000000 0.2401022 0.0000000 -1.5155467 0.0000000 0.2386178 0.0000000 -1.4197745 8 I -0.9262458 0.0000000 0.4256481 0.0000000 -1.0080977 0.0000000 0.4993186 0.0000000 -1.4743471 9 I -1.2602430 0.0000000 -0.3803251 0.0000000 -1.9308162 0.0000000 -0.4321387 0.0000000 -0.6142520 10 I -1.2602430 0.0000000 -0.3803251 0.0000000 -1.9308162 0.0000000 -0.4321387 0.0000000 -0.6142520 11 I -0.9262458 0.0000000 0.4256481 0.0000000 -1.0080977 0.0000000 0.4993186 0.0000000 -1.4743471 12 I -0.5355720 0.0000000 0.2401022 0.0000000 -1.5155467 0.0000000 0.2386178 0.0000000 -1.4197745 13 I -0.9491304 0.0000000 0.2350183 0.0000000 -1.3307476 0.0000000 0.2161702 0.0000000 -1.6162265 14 I -1.5909454 0.0000000 0.3489610 0.0000000 -1.0065620 0.0000000 0.3212788 0.0000000 -0.9820756 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1884), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 477), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 3.087 Solver_block: 200 / 480 - Time: 3.107 Solver_block: 300 / 480 - Time: 3.103 Solver_block: 400 / 480 - Time: 3.095 Solver_block: 480 / 480 - Time: 2.510 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.955 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1884), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 477), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:42:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:42:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.662371480561843 0.000000000000000 0.000000000000000 b 0.000000000000000 4.760466970000001 0.000000000000000 c -0.041812554537548 0.000000000000000 14.777259897182164 Atomic positions (fractional): 1 Ba 0.44248707359783 0.75000000000000 0.65408822345377 137.327 2 Ba 0.55751292640217 0.25000000000000 0.34591177654623 137.327 3 La 0.07629776609396 0.25000000000000 0.85017172487245 138.905 4 La 0.92370223390604 0.75000000000000 0.14982827512755 138.905 5 I 0.44243934210941 0.25000000000000 0.83470066399217 126.904 6 I 0.32274725318821 0.75000000000000 0.43170228775294 126.904 7 I 0.18708737278795 0.75000000000000 0.98615280484578 126.904 8 I 0.13757437971412 0.25000000000000 0.64138225550829 126.904 9 I 0.14725815608187 0.25000000000000 0.20875004072267 126.904 10 I 0.85274184391813 0.75000000000000 0.79124995927733 126.904 11 I 0.86242562028588 0.75000000000000 0.35861774449171 126.904 12 I 0.81291262721205 0.25000000000000 0.01384719515422 126.904 13 I 0.67725274681179 0.25000000000000 0.56829771224706 126.904 14 I 0.55756065789059 0.75000000000000 0.16529933600783 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.324742961123686 0.000000000000000 0.000000000000000 b 0.000000000000000 19.041867880000005 0.000000000000000 c -0.041812554537548 0.000000000000000 14.777259897182164 Atomic positions (fractional): 1 Ba 0.22124353679891 0.18750000000000 0.65408822345377 137.327 > 1 2 Ba 0.72124353679891 0.18750000000000 0.65408822345377 137.327 > 1 3 Ba 0.22124353679891 0.43750000000000 0.65408822345377 137.327 > 1 4 Ba 0.72124353679891 0.43750000000000 0.65408822345377 137.327 > 1 5 Ba 0.22124353679891 0.68750000000000 0.65408822345377 137.327 > 1 6 Ba 0.72124353679891 0.68750000000000 0.65408822345377 137.327 > 1 7 Ba 0.22124353679891 0.93750000000000 0.65408822345377 137.327 > 1 8 Ba 0.72124353679891 0.93750000000000 0.65408822345377 137.327 > 1 9 Ba 0.27875646320109 0.06250000000000 0.34591177654623 137.327 > 9 10 Ba 0.77875646320109 0.06250000000000 0.34591177654623 137.327 > 9 11 Ba 0.27875646320109 0.31250000000000 0.34591177654623 137.327 > 9 12 Ba 0.77875646320109 0.31250000000000 0.34591177654623 137.327 > 9 13 Ba 0.27875646320109 0.56250000000000 0.34591177654623 137.327 > 9 14 Ba 0.77875646320109 0.56250000000000 0.34591177654623 137.327 > 9 15 Ba 0.27875646320109 0.81250000000000 0.34591177654623 137.327 > 9 16 Ba 0.77875646320109 0.81250000000000 0.34591177654623 137.327 > 9 17 La 0.03814888304698 0.06250000000000 0.85017172487245 138.905 > 17 18 La 0.53814888304698 0.06250000000000 0.85017172487245 138.905 > 17 19 La 0.03814888304698 0.31250000000000 0.85017172487245 138.905 > 17 20 La 0.53814888304698 0.31250000000000 0.85017172487245 138.905 > 17 21 La 0.03814888304698 0.56250000000000 0.85017172487245 138.905 > 17 22 La 0.53814888304698 0.56250000000000 0.85017172487245 138.905 > 17 23 La 0.03814888304698 0.81250000000000 0.85017172487245 138.905 > 17 24 La 0.53814888304698 0.81250000000000 0.85017172487245 138.905 > 17 25 La 0.46185111695302 0.18750000000000 0.14982827512755 138.905 > 25 26 La 0.96185111695302 0.18750000000000 0.14982827512755 138.905 > 25 27 La 0.46185111695302 0.43750000000000 0.14982827512755 138.905 > 25 28 La 0.96185111695302 0.43750000000000 0.14982827512755 138.905 > 25 29 La 0.46185111695302 0.68750000000000 0.14982827512755 138.905 > 25 30 La 0.96185111695302 0.68750000000000 0.14982827512755 138.905 > 25 31 La 0.46185111695302 0.93750000000000 0.14982827512755 138.905 > 25 32 La 0.96185111695302 0.93750000000000 0.14982827512755 138.905 > 25 33 I 0.22121967105470 0.06250000000000 0.83470066399217 126.904 > 33 34 I 0.72121967105470 0.06250000000000 0.83470066399217 126.904 > 33 35 I 0.22121967105470 0.31250000000000 0.83470066399217 126.904 > 33 36 I 0.72121967105470 0.31250000000000 0.83470066399217 126.904 > 33 37 I 0.22121967105470 0.56250000000000 0.83470066399217 126.904 > 33 38 I 0.72121967105470 0.56250000000000 0.83470066399217 126.904 > 33 39 I 0.22121967105470 0.81250000000000 0.83470066399217 126.904 > 33 40 I 0.72121967105470 0.81250000000000 0.83470066399217 126.904 > 33 41 I 0.16137362659411 0.18750000000000 0.43170228775294 126.904 > 41 42 I 0.66137362659411 0.18750000000000 0.43170228775294 126.904 > 41 43 I 0.16137362659411 0.43750000000000 0.43170228775294 126.904 > 41 44 I 0.66137362659411 0.43750000000000 0.43170228775294 126.904 > 41 45 I 0.16137362659411 0.68750000000000 0.43170228775294 126.904 > 41 46 I 0.66137362659411 0.68750000000000 0.43170228775294 126.904 > 41 47 I 0.16137362659411 0.93750000000000 0.43170228775294 126.904 > 41 48 I 0.66137362659411 0.93750000000000 0.43170228775294 126.904 > 41 49 I 0.09354368639397 0.18750000000000 0.98615280484578 126.904 > 49 50 I 0.59354368639397 0.18750000000000 0.98615280484578 126.904 > 49 51 I 0.09354368639397 0.43750000000000 0.98615280484578 126.904 > 49 52 I 0.59354368639397 0.43750000000000 0.98615280484578 126.904 > 49 53 I 0.09354368639397 0.68750000000000 0.98615280484578 126.904 > 49 54 I 0.59354368639397 0.68750000000000 0.98615280484578 126.904 > 49 55 I 0.09354368639397 0.93750000000000 0.98615280484578 126.904 > 49 56 I 0.59354368639397 0.93750000000000 0.98615280484578 126.904 > 49 57 I 0.06878718985706 0.06250000000000 0.64138225550829 126.904 > 57 58 I 0.56878718985706 0.06250000000000 0.64138225550829 126.904 > 57 59 I 0.06878718985706 0.31250000000000 0.64138225550829 126.904 > 57 60 I 0.56878718985706 0.31250000000000 0.64138225550829 126.904 > 57 61 I 0.06878718985706 0.56250000000000 0.64138225550829 126.904 > 57 62 I 0.56878718985706 0.56250000000000 0.64138225550829 126.904 > 57 63 I 0.06878718985706 0.81250000000000 0.64138225550829 126.904 > 57 64 I 0.56878718985706 0.81250000000000 0.64138225550829 126.904 > 57 65 I 0.07362907804094 0.06250000000000 0.20875004072267 126.904 > 65 66 I 0.57362907804094 0.06250000000000 0.20875004072267 126.904 > 65 67 I 0.07362907804094 0.31250000000000 0.20875004072267 126.904 > 65 68 I 0.57362907804094 0.31250000000000 0.20875004072267 126.904 > 65 69 I 0.07362907804094 0.56250000000000 0.20875004072267 126.904 > 65 70 I 0.57362907804094 0.56250000000000 0.20875004072267 126.904 > 65 71 I 0.07362907804094 0.81250000000000 0.20875004072267 126.904 > 65 72 I 0.57362907804094 0.81250000000000 0.20875004072267 126.904 > 65 73 I 0.42637092195906 0.18750000000000 0.79124995927733 126.904 > 73 74 I 0.92637092195906 0.18750000000000 0.79124995927733 126.904 > 73 75 I 0.42637092195906 0.43750000000000 0.79124995927733 126.904 > 73 76 I 0.92637092195906 0.43750000000000 0.79124995927733 126.904 > 73 77 I 0.42637092195906 0.68750000000000 0.79124995927733 126.904 > 73 78 I 0.92637092195906 0.68750000000000 0.79124995927733 126.904 > 73 79 I 0.42637092195906 0.93750000000000 0.79124995927733 126.904 > 73 80 I 0.92637092195906 0.93750000000000 0.79124995927733 126.904 > 73 81 I 0.43121281014294 0.18750000000000 0.35861774449171 126.904 > 81 82 I 0.93121281014294 0.18750000000000 0.35861774449171 126.904 > 81 83 I 0.43121281014294 0.43750000000000 0.35861774449171 126.904 > 81 84 I 0.93121281014294 0.43750000000000 0.35861774449171 126.904 > 81 85 I 0.43121281014294 0.68750000000000 0.35861774449171 126.904 > 81 86 I 0.93121281014294 0.68750000000000 0.35861774449171 126.904 > 81 87 I 0.43121281014294 0.93750000000000 0.35861774449171 126.904 > 81 88 I 0.93121281014294 0.93750000000000 0.35861774449171 126.904 > 81 89 I 0.40645631360603 0.06250000000000 0.01384719515422 126.904 > 89 90 I 0.90645631360603 0.06250000000000 0.01384719515422 126.904 > 89 91 I 0.40645631360603 0.31250000000000 0.01384719515422 126.904 > 89 92 I 0.90645631360603 0.31250000000000 0.01384719515422 126.904 > 89 93 I 0.40645631360603 0.56250000000000 0.01384719515422 126.904 > 89 94 I 0.90645631360603 0.56250000000000 0.01384719515422 126.904 > 89 95 I 0.40645631360603 0.81250000000000 0.01384719515422 126.904 > 89 96 I 0.90645631360603 0.81250000000000 0.01384719515422 126.904 > 89 97 I 0.33862637340589 0.06250000000000 0.56829771224706 126.904 > 97 98 I 0.83862637340589 0.06250000000000 0.56829771224706 126.904 > 97 99 I 0.33862637340589 0.31250000000000 0.56829771224706 126.904 > 97 100 I 0.83862637340589 0.31250000000000 0.56829771224706 126.904 > 97 101 I 0.33862637340589 0.56250000000000 0.56829771224706 126.904 > 97 102 I 0.83862637340589 0.56250000000000 0.56829771224706 126.904 > 97 103 I 0.33862637340589 0.81250000000000 0.56829771224706 126.904 > 97 104 I 0.83862637340589 0.81250000000000 0.56829771224706 126.904 > 97 105 I 0.27878032894530 0.18750000000000 0.16529933600783 126.904 > 105 106 I 0.77878032894530 0.18750000000000 0.16529933600783 126.904 > 105 107 I 0.27878032894530 0.43750000000000 0.16529933600783 126.904 > 105 108 I 0.77878032894530 0.43750000000000 0.16529933600783 126.904 > 105 109 I 0.27878032894530 0.68750000000000 0.16529933600783 126.904 > 105 110 I 0.77878032894530 0.68750000000000 0.16529933600783 126.904 > 105 111 I 0.27878032894530 0.93750000000000 0.16529933600783 126.904 > 105 112 I 0.77878032894530 0.93750000000000 0.16529933600783 126.904 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3483239 0.0000000 -0.2700184 0.0000000 4.5927665 0.0000000 -0.2700338 0.0000000 4.5677714 -------------------------- Born effective charges -------------------------- 1 Ba 2.2214742 0.0000000 -0.3093824 0.0000000 2.8636286 0.0000000 -0.3504351 0.0000000 2.5728634 2 Ba 2.2214742 0.0000000 -0.3093824 0.0000000 2.8636286 0.0000000 -0.3504351 0.0000000 2.5728634 3 La 3.0406625 0.0000000 -0.5600221 0.0000000 3.9281417 0.0000000 -0.4928116 0.0000000 3.5338123 4 La 3.0406625 0.0000000 -0.5600221 0.0000000 3.9281417 0.0000000 -0.4928116 0.0000000 3.5338123 5 I -1.5909454 0.0000000 0.3489610 0.0000000 -1.0065620 0.0000000 0.3212788 0.0000000 -0.9820756 6 I -0.9491304 0.0000000 0.2350183 0.0000000 -1.3307476 0.0000000 0.2161702 0.0000000 -1.6162265 7 I -0.5355720 0.0000000 0.2401022 0.0000000 -1.5155467 0.0000000 0.2386178 0.0000000 -1.4197745 8 I -0.9262458 0.0000000 0.4256481 0.0000000 -1.0080977 0.0000000 0.4993186 0.0000000 -1.4743471 9 I -1.2602430 0.0000000 -0.3803251 0.0000000 -1.9308162 0.0000000 -0.4321387 0.0000000 -0.6142520 10 I -1.2602430 0.0000000 -0.3803251 0.0000000 -1.9308162 0.0000000 -0.4321387 0.0000000 -0.6142520 11 I -0.9262458 0.0000000 0.4256481 0.0000000 -1.0080977 0.0000000 0.4993186 0.0000000 -1.4743471 12 I -0.5355720 0.0000000 0.2401022 0.0000000 -1.5155467 0.0000000 0.2386178 0.0000000 -1.4197745 13 I -0.9491304 0.0000000 0.2350183 0.0000000 -1.3307476 0.0000000 0.2161702 0.0000000 -1.6162265 14 I -1.5909454 0.0000000 0.3489610 0.0000000 -1.0065620 0.0000000 0.3212788 0.0000000 -0.9820756 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:42:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:42:31]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.662371480561843 0.000000000000000 0.000000000000000 b 0.000000000000000 4.760466970000001 0.000000000000000 c -0.041812554537548 0.000000000000000 14.777259897182164 Atomic positions (fractional): 1 Ba 0.44248707359783 0.75000000000000 0.65408822345377 137.327 2 Ba 0.55751292640217 0.25000000000000 0.34591177654623 137.327 3 La 0.07629776609396 0.25000000000000 0.85017172487245 138.905 4 La 0.92370223390604 0.75000000000000 0.14982827512755 138.905 5 I 0.44243934210941 0.25000000000000 0.83470066399217 126.904 6 I 0.32274725318821 0.75000000000000 0.43170228775294 126.904 7 I 0.18708737278795 0.75000000000000 0.98615280484578 126.904 8 I 0.13757437971412 0.25000000000000 0.64138225550829 126.904 9 I 0.14725815608187 0.25000000000000 0.20875004072267 126.904 10 I 0.85274184391813 0.75000000000000 0.79124995927733 126.904 11 I 0.86242562028588 0.75000000000000 0.35861774449171 126.904 12 I 0.81291262721205 0.25000000000000 0.01384719515422 126.904 13 I 0.67725274681179 0.25000000000000 0.56829771224706 126.904 14 I 0.55756065789059 0.75000000000000 0.16529933600783 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.324742961123686 0.000000000000000 0.000000000000000 b 0.000000000000000 19.041867880000005 0.000000000000000 c -0.041812554537548 0.000000000000000 14.777259897182164 Atomic positions (fractional): 1 Ba 0.22124353679891 0.18750000000000 0.65408822345377 137.327 > 1 2 Ba 0.72124353679891 0.18750000000000 0.65408822345377 137.327 > 1 3 Ba 0.22124353679891 0.43750000000000 0.65408822345377 137.327 > 1 4 Ba 0.72124353679891 0.43750000000000 0.65408822345377 137.327 > 1 5 Ba 0.22124353679891 0.68750000000000 0.65408822345377 137.327 > 1 6 Ba 0.72124353679891 0.68750000000000 0.65408822345377 137.327 > 1 7 Ba 0.22124353679891 0.93750000000000 0.65408822345377 137.327 > 1 8 Ba 0.72124353679891 0.93750000000000 0.65408822345377 137.327 > 1 9 Ba 0.27875646320109 0.06250000000000 0.34591177654623 137.327 > 9 10 Ba 0.77875646320109 0.06250000000000 0.34591177654623 137.327 > 9 11 Ba 0.27875646320109 0.31250000000000 0.34591177654623 137.327 > 9 12 Ba 0.77875646320109 0.31250000000000 0.34591177654623 137.327 > 9 13 Ba 0.27875646320109 0.56250000000000 0.34591177654623 137.327 > 9 14 Ba 0.77875646320109 0.56250000000000 0.34591177654623 137.327 > 9 15 Ba 0.27875646320109 0.81250000000000 0.34591177654623 137.327 > 9 16 Ba 0.77875646320109 0.81250000000000 0.34591177654623 137.327 > 9 17 La 0.03814888304698 0.06250000000000 0.85017172487245 138.905 > 17 18 La 0.53814888304698 0.06250000000000 0.85017172487245 138.905 > 17 19 La 0.03814888304698 0.31250000000000 0.85017172487245 138.905 > 17 20 La 0.53814888304698 0.31250000000000 0.85017172487245 138.905 > 17 21 La 0.03814888304698 0.56250000000000 0.85017172487245 138.905 > 17 22 La 0.53814888304698 0.56250000000000 0.85017172487245 138.905 > 17 23 La 0.03814888304698 0.81250000000000 0.85017172487245 138.905 > 17 24 La 0.53814888304698 0.81250000000000 0.85017172487245 138.905 > 17 25 La 0.46185111695302 0.18750000000000 0.14982827512755 138.905 > 25 26 La 0.96185111695302 0.18750000000000 0.14982827512755 138.905 > 25 27 La 0.46185111695302 0.43750000000000 0.14982827512755 138.905 > 25 28 La 0.96185111695302 0.43750000000000 0.14982827512755 138.905 > 25 29 La 0.46185111695302 0.68750000000000 0.14982827512755 138.905 > 25 30 La 0.96185111695302 0.68750000000000 0.14982827512755 138.905 > 25 31 La 0.46185111695302 0.93750000000000 0.14982827512755 138.905 > 25 32 La 0.96185111695302 0.93750000000000 0.14982827512755 138.905 > 25 33 I 0.22121967105470 0.06250000000000 0.83470066399217 126.904 > 33 34 I 0.72121967105470 0.06250000000000 0.83470066399217 126.904 > 33 35 I 0.22121967105470 0.31250000000000 0.83470066399217 126.904 > 33 36 I 0.72121967105470 0.31250000000000 0.83470066399217 126.904 > 33 37 I 0.22121967105470 0.56250000000000 0.83470066399217 126.904 > 33 38 I 0.72121967105470 0.56250000000000 0.83470066399217 126.904 > 33 39 I 0.22121967105470 0.81250000000000 0.83470066399217 126.904 > 33 40 I 0.72121967105470 0.81250000000000 0.83470066399217 126.904 > 33 41 I 0.16137362659411 0.18750000000000 0.43170228775294 126.904 > 41 42 I 0.66137362659411 0.18750000000000 0.43170228775294 126.904 > 41 43 I 0.16137362659411 0.43750000000000 0.43170228775294 126.904 > 41 44 I 0.66137362659411 0.43750000000000 0.43170228775294 126.904 > 41 45 I 0.16137362659411 0.68750000000000 0.43170228775294 126.904 > 41 46 I 0.66137362659411 0.68750000000000 0.43170228775294 126.904 > 41 47 I 0.16137362659411 0.93750000000000 0.43170228775294 126.904 > 41 48 I 0.66137362659411 0.93750000000000 0.43170228775294 126.904 > 41 49 I 0.09354368639397 0.18750000000000 0.98615280484578 126.904 > 49 50 I 0.59354368639397 0.18750000000000 0.98615280484578 126.904 > 49 51 I 0.09354368639397 0.43750000000000 0.98615280484578 126.904 > 49 52 I 0.59354368639397 0.43750000000000 0.98615280484578 126.904 > 49 53 I 0.09354368639397 0.68750000000000 0.98615280484578 126.904 > 49 54 I 0.59354368639397 0.68750000000000 0.98615280484578 126.904 > 49 55 I 0.09354368639397 0.93750000000000 0.98615280484578 126.904 > 49 56 I 0.59354368639397 0.93750000000000 0.98615280484578 126.904 > 49 57 I 0.06878718985706 0.06250000000000 0.64138225550829 126.904 > 57 58 I 0.56878718985706 0.06250000000000 0.64138225550829 126.904 > 57 59 I 0.06878718985706 0.31250000000000 0.64138225550829 126.904 > 57 60 I 0.56878718985706 0.31250000000000 0.64138225550829 126.904 > 57 61 I 0.06878718985706 0.56250000000000 0.64138225550829 126.904 > 57 62 I 0.56878718985706 0.56250000000000 0.64138225550829 126.904 > 57 63 I 0.06878718985706 0.81250000000000 0.64138225550829 126.904 > 57 64 I 0.56878718985706 0.81250000000000 0.64138225550829 126.904 > 57 65 I 0.07362907804094 0.06250000000000 0.20875004072267 126.904 > 65 66 I 0.57362907804094 0.06250000000000 0.20875004072267 126.904 > 65 67 I 0.07362907804094 0.31250000000000 0.20875004072267 126.904 > 65 68 I 0.57362907804094 0.31250000000000 0.20875004072267 126.904 > 65 69 I 0.07362907804094 0.56250000000000 0.20875004072267 126.904 > 65 70 I 0.57362907804094 0.56250000000000 0.20875004072267 126.904 > 65 71 I 0.07362907804094 0.81250000000000 0.20875004072267 126.904 > 65 72 I 0.57362907804094 0.81250000000000 0.20875004072267 126.904 > 65 73 I 0.42637092195906 0.18750000000000 0.79124995927733 126.904 > 73 74 I 0.92637092195906 0.18750000000000 0.79124995927733 126.904 > 73 75 I 0.42637092195906 0.43750000000000 0.79124995927733 126.904 > 73 76 I 0.92637092195906 0.43750000000000 0.79124995927733 126.904 > 73 77 I 0.42637092195906 0.68750000000000 0.79124995927733 126.904 > 73 78 I 0.92637092195906 0.68750000000000 0.79124995927733 126.904 > 73 79 I 0.42637092195906 0.93750000000000 0.79124995927733 126.904 > 73 80 I 0.92637092195906 0.93750000000000 0.79124995927733 126.904 > 73 81 I 0.43121281014294 0.18750000000000 0.35861774449171 126.904 > 81 82 I 0.93121281014294 0.18750000000000 0.35861774449171 126.904 > 81 83 I 0.43121281014294 0.43750000000000 0.35861774449171 126.904 > 81 84 I 0.93121281014294 0.43750000000000 0.35861774449171 126.904 > 81 85 I 0.43121281014294 0.68750000000000 0.35861774449171 126.904 > 81 86 I 0.93121281014294 0.68750000000000 0.35861774449171 126.904 > 81 87 I 0.43121281014294 0.93750000000000 0.35861774449171 126.904 > 81 88 I 0.93121281014294 0.93750000000000 0.35861774449171 126.904 > 81 89 I 0.40645631360603 0.06250000000000 0.01384719515422 126.904 > 89 90 I 0.90645631360603 0.06250000000000 0.01384719515422 126.904 > 89 91 I 0.40645631360603 0.31250000000000 0.01384719515422 126.904 > 89 92 I 0.90645631360603 0.31250000000000 0.01384719515422 126.904 > 89 93 I 0.40645631360603 0.56250000000000 0.01384719515422 126.904 > 89 94 I 0.90645631360603 0.56250000000000 0.01384719515422 126.904 > 89 95 I 0.40645631360603 0.81250000000000 0.01384719515422 126.904 > 89 96 I 0.90645631360603 0.81250000000000 0.01384719515422 126.904 > 89 97 I 0.33862637340589 0.06250000000000 0.56829771224706 126.904 > 97 98 I 0.83862637340589 0.06250000000000 0.56829771224706 126.904 > 97 99 I 0.33862637340589 0.31250000000000 0.56829771224706 126.904 > 97 100 I 0.83862637340589 0.31250000000000 0.56829771224706 126.904 > 97 101 I 0.33862637340589 0.56250000000000 0.56829771224706 126.904 > 97 102 I 0.83862637340589 0.56250000000000 0.56829771224706 126.904 > 97 103 I 0.33862637340589 0.81250000000000 0.56829771224706 126.904 > 97 104 I 0.83862637340589 0.81250000000000 0.56829771224706 126.904 > 97 105 I 0.27878032894530 0.18750000000000 0.16529933600783 126.904 > 105 106 I 0.77878032894530 0.18750000000000 0.16529933600783 126.904 > 105 107 I 0.27878032894530 0.43750000000000 0.16529933600783 126.904 > 105 108 I 0.77878032894530 0.43750000000000 0.16529933600783 126.904 > 105 109 I 0.27878032894530 0.68750000000000 0.16529933600783 126.904 > 105 110 I 0.77878032894530 0.68750000000000 0.16529933600783 126.904 > 105 111 I 0.27878032894530 0.93750000000000 0.16529933600783 126.904 > 105 112 I 0.77878032894530 0.93750000000000 0.16529933600783 126.904 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3483239 0.0000000 -0.2700184 0.0000000 4.5927665 0.0000000 -0.2700338 0.0000000 4.5677714 -------------------------- Born effective charges -------------------------- 1 Ba 2.2214742 0.0000000 -0.3093824 0.0000000 2.8636286 0.0000000 -0.3504351 0.0000000 2.5728634 2 Ba 2.2214742 0.0000000 -0.3093824 0.0000000 2.8636286 0.0000000 -0.3504351 0.0000000 2.5728634 3 La 3.0406625 0.0000000 -0.5600221 0.0000000 3.9281417 0.0000000 -0.4928116 0.0000000 3.5338123 4 La 3.0406625 0.0000000 -0.5600221 0.0000000 3.9281417 0.0000000 -0.4928116 0.0000000 3.5338123 5 I -1.5909454 0.0000000 0.3489610 0.0000000 -1.0065620 0.0000000 0.3212788 0.0000000 -0.9820756 6 I -0.9491304 0.0000000 0.2350183 0.0000000 -1.3307476 0.0000000 0.2161702 0.0000000 -1.6162265 7 I -0.5355720 0.0000000 0.2401022 0.0000000 -1.5155467 0.0000000 0.2386178 0.0000000 -1.4197745 8 I -0.9262458 0.0000000 0.4256481 0.0000000 -1.0080977 0.0000000 0.4993186 0.0000000 -1.4743471 9 I -1.2602430 0.0000000 -0.3803251 0.0000000 -1.9308162 0.0000000 -0.4321387 0.0000000 -0.6142520 10 I -1.2602430 0.0000000 -0.3803251 0.0000000 -1.9308162 0.0000000 -0.4321387 0.0000000 -0.6142520 11 I -0.9262458 0.0000000 0.4256481 0.0000000 -1.0080977 0.0000000 0.4993186 0.0000000 -1.4743471 12 I -0.5355720 0.0000000 0.2401022 0.0000000 -1.5155467 0.0000000 0.2386178 0.0000000 -1.4197745 13 I -0.9491304 0.0000000 0.2350183 0.0000000 -1.3307476 0.0000000 0.2161702 0.0000000 -1.6162265 14 I -1.5909454 0.0000000 0.3489610 0.0000000 -1.0065620 0.0000000 0.3212788 0.0000000 -0.9820756 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 11 3 ] 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: 0.49, Number of G-points: 315, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 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 0.629 ( 0.000 0.000 0.000) 0.000 0.690 ( 0.000 0.000 0.000) 0.000 0.844 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 11.116 0.000 -8.609) 14.059 0.245 ( 12.458 0.000 -10.013) 15.984 0.328 ( 15.997 0.000 -6.194) 17.155 0.654 ( 2.076 0.000 4.826) 5.254 0.750 ( 4.152 0.000 -7.189) 8.302 0.805 ( -3.638 0.000 9.309) 9.994 1.065 ( 2.926 0.000 -7.515) 8.065 1.086 ( -0.861 0.000 4.253) 4.339 1.189 ( -7.351 0.000 10.321) 12.671 1.351 ( -1.081 0.000 -0.441) 1.167 1.353 ( -0.783 0.000 0.203) 0.808 1.380 ( -0.740 0.000 0.095) 0.746 1.402 ( -1.451 0.000 2.364) 2.773 1.426 ( 1.578 0.000 -4.248) 4.532 1.665 ( 3.583 0.000 -5.055) 6.196 1.783 ( 0.598 0.000 -0.460) 0.754 1.818 ( 0.094 0.000 0.203) 0.224 1.905 ( 0.273 0.000 -0.778) 0.824 1.917 ( -1.646 0.000 1.736) 2.392 2.075 ( 1.215 0.000 -1.296) 1.777 2.332 ( -1.805 0.000 3.001) 3.502 2.374 ( -1.771 0.000 0.123) 1.776 2.450 ( 0.187 0.000 -0.004) 0.187 2.468 ( 0.080 0.000 0.005) 0.080 2.494 ( -0.134 0.000 -1.083) 1.091 2.534 ( -0.294 0.000 0.250) 0.386 2.601 ( -1.084 0.000 0.232) 1.109 2.749 ( -1.466 0.000 -0.073) 1.468 2.770 ( 0.079 0.000 0.030) 0.084 2.787 ( -0.033 0.000 -0.001) 0.034 2.804 ( -0.069 0.000 0.001) 0.069 2.959 ( -2.310 0.000 0.155) 2.315 3.007 ( -4.854 0.000 2.749) 5.578 3.169 ( -0.076 0.000 0.570) 0.575 3.318 ( -0.266 0.000 0.000) 0.266 3.329 ( 2.024 0.000 0.826) 2.187 3.396 ( 0.146 0.000 -0.000) 0.146 3.399 ( 1.743 0.000 -23.279) 23.344 4.032 ( 3.948 0.000 0.508) 3.981 4.188 ( 0.300 0.000 -6.040) 6.048 4.490 ( -1.585 0.000 1.939) 2.505 4.617 ( 0.832 0.000 4.171) 4.253 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 9.600 0.000 -8.758) 12.995 0.470 ( 10.662 0.000 -6.442) 12.457 0.594 ( 11.149 0.000 -7.617) 13.502 0.691 ( 1.150 0.000 0.958) 1.497 0.718 ( -5.396 0.000 10.460) 11.770 0.839 ( 4.136 0.000 -6.794) 7.954 1.003 ( -7.246 0.000 13.815) 15.600 1.099 ( -1.967 0.000 4.860) 5.243 1.125 ( 3.017 0.000 -6.579) 7.238 1.313 ( -2.514 0.000 0.816) 2.643 1.340 ( -0.284 0.000 -0.829) 0.876 1.367 ( -0.446 0.000 -0.016) 0.446 1.377 ( -1.016 0.000 2.105) 2.337 1.443 ( 0.304 0.000 -1.711) 1.738 1.711 ( 1.006 0.000 -2.248) 2.463 1.794 ( 0.447 0.000 -0.400) 0.600 1.821 ( 0.175 0.000 0.187) 0.256 1.875 ( -1.550 0.000 0.891) 1.788 1.947 ( 2.747 0.000 -2.154) 3.491 2.087 ( 0.112 0.000 -0.550) 0.562 2.299 ( -1.322 0.000 1.017) 1.668 2.334 ( -2.024 0.000 1.248) 2.377 2.454 ( 0.197 0.000 -0.004) 0.197 2.470 ( 0.064 0.000 0.006) 0.064 2.495 ( 0.236 0.000 -1.729) 1.745 2.523 ( -0.603 0.000 0.176) 0.629 2.567 ( -2.282 0.000 2.706) 3.540 2.729 ( -0.334 0.000 -0.851) 0.914 2.768 ( -0.210 0.000 0.036) 0.214 2.787 ( -0.033 0.000 -0.001) 0.033 2.803 ( -0.069 0.000 0.001) 0.069 2.913 ( -2.113 0.000 0.605) 2.198 2.923 ( -3.227 0.000 0.560) 3.275 3.165 ( -0.221 0.000 0.682) 0.717 3.312 ( -0.257 0.000 -0.000) 0.257 3.365 ( 1.435 0.000 0.500) 1.520 3.399 ( 0.136 0.000 0.000) 0.136 3.431 ( 1.448 0.000 -8.350) 8.475 4.082 ( 0.848 0.000 0.330) 0.910 4.219 ( 2.600 0.000 -2.788) 3.812 4.463 ( -1.062 0.000 1.308) 1.685 4.629 ( 0.338 0.000 2.065) 2.092 ======================= Grid point 3 (4/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -0.000 0.000 0.000) 0.000 0.610 ( 0.000 0.000 -0.000) 0.000 0.617 ( 0.000 0.000 -0.000) 0.000 0.678 ( 0.000 0.000 0.000) 0.000 0.725 ( 0.000 0.000 -0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 -0.000) 0.000 1.077 ( 0.000 0.000 -0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.280 ( 0.000 0.000 -0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 -0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 -0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 -0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 -0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.520 ( -0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 -0.000) 0.000 2.729 ( 0.000 0.000 -0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 -0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 -0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 -0.000) 0.000 3.400 ( 0.000 0.000 -0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.452 ( 0.000 0.000 -0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.168 ( 0.000 8.335 0.000) 8.335 0.315 ( 0.000 16.555 0.000) 16.555 0.431 ( 0.000 21.785 0.000) 21.785 0.658 ( 0.000 3.023 0.000) 3.023 0.708 ( 0.000 2.231 0.000) 2.231 0.870 ( 0.000 1.290 0.000) 1.290 1.005 ( 0.000 -2.681 0.000) 2.681 1.085 ( 0.000 -0.257 0.000) 0.257 1.303 ( 0.000 -0.574 0.000) 0.574 1.319 ( 0.000 2.254 0.000) 2.254 1.395 ( 0.000 2.077 0.000) 2.077 1.426 ( 0.000 3.183 0.000) 3.183 1.449 ( 0.000 5.065 0.000) 5.065 1.484 ( 0.000 6.574 0.000) 6.574 1.622 ( 0.000 0.680 0.000) 0.680 1.801 ( 0.000 -0.400 0.000) 0.400 1.847 ( 0.000 2.802 0.000) 2.802 1.898 ( 0.000 -0.218 0.000) 0.218 1.934 ( 0.000 -1.036 0.000) 1.036 2.040 ( 0.000 -1.228 0.000) 1.228 2.336 ( 0.000 -1.088 0.000) 1.088 2.354 ( 0.000 -2.688 0.000) 2.688 2.453 ( 0.000 -2.327 0.000) 2.327 2.475 ( 0.000 1.253 0.000) 1.253 2.492 ( 0.000 -0.478 0.000) 0.478 2.520 ( 0.000 -0.556 0.000) 0.556 2.586 ( 0.000 -0.211 0.000) 0.211 2.736 ( 0.000 -2.597 0.000) 2.597 2.759 ( 0.000 -0.908 0.000) 0.908 2.826 ( 0.000 2.540 0.000) 2.540 2.976 ( 0.000 -0.481 0.000) 0.481 2.999 ( 0.000 2.332 0.000) 2.332 3.017 ( 0.000 -1.299 0.000) 1.299 3.102 ( 0.000 -2.050 0.000) 2.050 3.159 ( 0.000 -0.861 0.000) 0.861 3.282 ( 0.000 -2.073 0.000) 2.073 3.482 ( 0.000 7.476 0.000) 7.476 3.963 ( 0.000 -2.058 0.000) 2.058 4.137 ( 0.000 -1.913 0.000) 1.913 4.207 ( 0.000 -6.030 0.000) 6.030 4.217 ( 0.000 -0.858 0.000) 0.858 4.469 ( 0.000 -3.823 0.000) 3.823 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.17 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 5.885 7.759 -0.654) 9.760 0.329 ( 7.257 8.722 -0.056) 11.347 0.566 ( 9.649 16.968 -9.736) 21.813 0.670 ( 1.314 2.102 3.736) 4.483 0.762 ( 3.984 2.245 -4.486) 6.406 0.828 ( -2.949 1.100 6.172) 6.928 1.048 ( 2.607 -2.183 -1.842) 3.867 1.097 ( 1.660 1.224 -3.142) 3.758 1.258 ( -5.115 6.073 7.332) 10.807 1.317 ( -1.208 -0.663 1.161) 1.802 1.340 ( -2.109 -0.681 1.792) 2.850 1.417 ( -1.287 1.606 1.312) 2.441 1.456 ( 0.275 4.893 -1.021) 5.006 1.484 ( -0.161 6.409 0.088) 6.412 1.670 ( 3.646 0.808 -5.138) 6.352 1.803 ( 0.308 0.720 -0.679) 1.036 1.845 ( -0.493 1.911 0.264) 1.992 1.902 ( 0.787 -0.218 -0.357) 0.891 1.912 ( -1.383 0.262 1.022) 1.739 2.056 ( 0.990 -1.716 -0.838) 2.151 2.314 ( -2.006 -1.798 3.943) 4.776 2.343 ( -0.803 -1.382 -1.992) 2.554 2.456 ( 0.193 -1.504 0.336) 1.553 2.477 ( 0.083 0.803 0.773) 1.118 2.487 ( -0.140 -0.406 -1.273) 1.343 2.520 ( -0.353 -0.991 -0.522) 1.175 2.584 ( -0.597 -0.700 0.554) 1.074 2.722 ( -1.392 -2.298 0.177) 2.693 2.756 ( -0.114 -1.079 -0.380) 1.149 2.829 ( 0.220 2.609 -0.666) 2.701 2.925 ( -3.663 6.564 2.755) 8.006 2.953 ( -2.228 -0.529 0.408) 2.326 2.982 ( -3.768 -1.384 1.140) 4.173 3.159 ( -0.000 -0.861 0.534) 1.013 3.162 ( 3.666 -4.964 -4.362) 7.557 3.289 ( 0.583 -2.895 0.144) 2.956 3.484 ( 0.273 7.086 -0.013) 7.091 3.758 ( -14.453 15.219 -5.266) 21.639 4.017 ( 3.800 -1.316 1.057) 4.158 4.164 ( 0.454 -2.534 -5.583) 6.148 4.418 ( 1.155 -7.917 3.646) 8.793 4.501 ( 3.269 -7.332 0.326) 8.035 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.33 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 8.187 3.496 -6.675) 11.127 0.510 ( 9.015 1.811 0.428) 9.205 0.679 ( -2.804 1.189 6.083) 6.803 0.698 ( 1.327 3.389 0.386) 3.660 0.789 ( 4.859 9.827 -6.413) 12.701 0.871 ( 4.731 2.925 -7.631) 9.443 1.050 ( -2.917 2.291 7.925) 8.750 1.123 ( -1.754 4.081 3.881) 5.898 1.186 ( 1.367 5.086 -2.716) 5.926 1.275 ( -1.818 -2.092 1.493) 3.148 1.324 ( -1.114 -0.273 0.339) 1.196 1.383 ( -1.788 0.621 2.617) 3.229 1.456 ( -0.070 5.338 -0.540) 5.366 1.483 ( 0.048 5.128 -0.362) 5.141 1.719 ( 1.185 0.952 -2.455) 2.888 1.811 ( 0.414 1.470 -0.568) 1.630 1.829 ( -0.808 0.086 0.152) 0.827 1.893 ( -0.698 1.681 0.858) 2.013 1.937 ( 2.550 -0.226 -1.672) 3.058 2.068 ( 0.249 -1.777 -0.423) 1.844 2.276 ( -1.659 -2.081 2.391) 3.578 2.325 ( -1.047 -0.238 -0.990) 1.461 2.459 ( 0.105 -0.584 0.274) 0.653 2.475 ( -0.210 -0.103 0.388) 0.453 2.492 ( 0.613 -0.014 -1.313) 1.449 2.504 ( -1.039 -1.495 0.354) 1.854 2.559 ( -1.837 -0.456 1.289) 2.290 2.700 ( -0.601 -2.257 -0.419) 2.372 2.754 ( -0.140 -1.244 -0.367) 1.304 2.833 ( 0.178 2.409 -0.795) 2.543 2.876 ( -1.588 5.915 1.886) 6.408 2.909 ( -2.213 -0.169 0.988) 2.429 2.915 ( -2.432 0.351 -0.337) 2.480 3.158 ( -0.043 -0.519 0.620) 0.809 3.213 ( 1.628 -5.963 -1.853) 6.453 3.299 ( 0.378 -3.952 0.031) 3.970 3.491 ( 0.358 6.433 -0.053) 6.443 3.603 ( -3.642 11.385 -3.349) 12.413 4.068 ( 0.894 -1.441 0.624) 1.806 4.199 ( 2.805 -2.190 -3.275) 4.836 4.413 ( -0.569 -4.816 1.851) 5.191 4.539 ( 0.890 -8.301 1.048) 8.414 ======================= Grid point 10 (8/60) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 0.075 -0.000) 0.075 0.575 ( -0.000 1.991 0.000) 1.991 0.625 ( 0.000 -0.592 0.000) 0.592 0.690 ( -0.000 1.016 -0.000) 1.016 0.872 ( 0.000 9.148 -0.000) 9.148 0.944 ( 0.000 6.726 -0.000) 6.726 0.968 ( -0.000 5.797 0.000) 5.797 1.101 ( 0.000 3.176 0.000) 3.176 1.222 ( 0.000 3.943 -0.000) 3.943 1.260 ( 0.000 -1.925 0.000) 1.925 1.300 ( 0.000 0.003 0.000) 0.003 1.365 ( -0.000 -0.093 -0.000) 0.093 1.455 ( 0.000 4.904 -0.000) 4.904 1.484 ( 0.000 5.275 -0.000) 5.275 1.727 ( -0.000 1.077 -0.000) 1.077 1.815 ( 0.000 1.682 0.000) 1.682 1.820 ( -0.000 -0.426 -0.000) 0.426 1.886 ( 0.000 2.229 0.000) 2.229 1.969 ( 0.000 -0.699 -0.000) 0.699 2.069 ( 0.000 -1.600 0.000) 1.600 2.258 ( 0.000 -2.159 -0.000) 2.159 2.312 ( -0.000 0.147 0.000) 0.147 2.461 ( -0.000 -0.108 0.000) 0.108 2.472 ( 0.000 -0.795 0.000) 0.795 2.491 ( 0.000 -1.615 0.000) 1.615 2.504 ( 0.000 0.137 0.000) 0.137 2.533 ( 0.000 -0.090 -0.000) 0.090 2.696 ( 0.000 -2.443 -0.000) 2.443 2.752 ( 0.000 -1.292 0.000) 1.292 2.835 ( -0.000 1.878 0.000) 1.878 2.860 ( 0.000 5.049 -0.000) 5.049 2.884 ( -0.000 1.184 0.000) 1.184 2.893 ( -0.000 0.550 -0.000) 0.550 3.158 ( -0.000 -0.321 -0.000) 0.321 3.228 ( 0.000 -5.952 0.000) 5.952 3.303 ( -0.000 -4.334 -0.000) 4.334 3.495 ( -0.000 6.130 -0.000) 6.130 3.572 ( 0.000 9.357 0.000) 9.357 4.072 ( 0.000 -1.389 0.000) 1.389 4.232 ( 0.000 -2.054 0.000) 2.054 4.407 ( 0.000 -4.054 -0.000) 4.054 4.546 ( 0.000 -8.405 0.000) 8.405 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 0.000 6.696 0.000) 6.696 0.630 ( 0.000 16.295 0.000) 16.295 0.717 ( 0.000 4.076 0.000) 4.076 0.771 ( 0.000 3.527 0.000) 3.527 0.833 ( 0.000 17.928 0.000) 17.928 0.865 ( 0.000 -1.047 0.000) 1.047 0.952 ( 0.000 -1.905 0.000) 1.905 1.081 ( 0.000 0.006 0.000) 0.006 1.301 ( 0.000 -0.212 0.000) 0.212 1.371 ( 0.000 2.910 0.000) 2.910 1.463 ( 0.000 5.426 0.000) 5.426 1.489 ( 0.000 2.963 0.000) 2.963 1.579 ( 0.000 7.771 0.000) 7.771 1.629 ( 0.000 5.815 0.000) 5.815 1.652 ( 0.000 4.349 0.000) 4.349 1.783 ( 0.000 -1.277 0.000) 1.277 1.893 ( 0.000 -0.104 0.000) 0.104 1.908 ( 0.000 3.216 0.000) 3.216 1.917 ( 0.000 -0.718 0.000) 0.718 2.013 ( 0.000 -1.366 0.000) 1.366 2.309 ( 0.000 -1.946 0.000) 1.946 2.326 ( 0.000 0.101 0.000) 0.101 2.381 ( 0.000 -4.584 0.000) 4.584 2.473 ( 0.000 -1.236 0.000) 1.236 2.485 ( 0.000 -0.528 0.000) 0.528 2.515 ( 0.000 -0.160 0.000) 0.160 2.586 ( 0.000 -0.062 0.000) 0.062 2.681 ( 0.000 -3.025 0.000) 3.025 2.736 ( 0.000 -1.493 0.000) 1.493 2.825 ( 0.000 -3.112 0.000) 3.112 2.963 ( 0.000 -0.672 0.000) 0.672 3.015 ( 0.000 0.094 0.000) 0.094 3.027 ( 0.000 -0.286 0.000) 0.286 3.075 ( 0.000 0.818 0.000) 0.818 3.149 ( 0.000 -0.259 0.000) 0.259 3.247 ( 0.000 -0.831 0.000) 0.831 3.630 ( 0.000 7.231 0.000) 7.231 3.906 ( 0.000 -3.809 0.000) 3.809 4.053 ( 0.000 -9.450 0.000) 9.450 4.095 ( 0.000 -2.194 0.000) 2.194 4.181 ( 0.000 -3.057 0.000) 3.057 4.389 ( 0.000 -3.947 0.000) 3.947 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.17 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 5.978 4.716 -0.473) 7.629 0.590 ( -1.896 15.408 4.207) 16.085 0.719 ( 0.052 2.718 3.300) 4.276 0.804 ( 0.778 5.024 1.749) 5.377 0.830 ( 0.359 -0.462 -0.168) 0.609 0.914 ( 5.486 13.319 -7.276) 16.138 0.998 ( 4.015 -0.910 -4.702) 6.249 1.114 ( 3.018 0.721 -3.338) 4.557 1.306 ( 0.251 -0.276 -0.093) 0.385 1.345 ( -2.229 2.650 2.233) 4.120 1.421 ( -4.279 7.788 6.423) 10.965 1.464 ( -2.155 3.112 2.396) 4.480 1.553 ( -0.993 5.305 1.063) 5.501 1.624 ( -0.615 7.193 0.807) 7.264 1.702 ( 3.333 2.596 -4.727) 6.340 1.800 ( 1.374 -0.853 -2.066) 2.623 1.875 ( -1.939 1.417 0.627) 2.482 1.893 ( 0.044 -0.155 1.218) 1.228 1.945 ( 1.596 2.326 -0.713) 2.909 2.021 ( 0.610 -1.673 -0.200) 1.792 2.280 ( -2.084 -1.370 3.134) 4.005 2.331 ( 0.088 -0.085 -2.093) 2.097 2.395 ( 0.952 -4.446 -0.680) 4.597 2.462 ( -0.825 -1.554 -0.191) 1.770 2.486 ( 0.096 -0.506 -0.439) 0.676 2.513 ( -0.321 0.018 0.032) 0.323 2.577 ( -0.999 -0.274 0.828) 1.326 2.671 ( -1.050 -2.899 0.506) 3.124 2.729 ( -0.424 -1.781 -0.086) 1.832 2.826 ( -0.040 -2.903 -1.272) 3.170 2.943 ( -1.864 -0.373 -0.088) 1.903 2.986 ( -1.962 0.751 2.274) 3.095 3.019 ( -1.074 3.134 -0.176) 3.318 3.088 ( 0.980 -2.169 -1.146) 2.642 3.153 ( 0.329 -0.069 0.052) 0.341 3.242 ( -0.429 -1.336 0.149) 1.411 3.626 ( -0.305 7.083 -0.140) 7.091 3.887 ( -5.766 -0.281 -0.906) 5.844 3.998 ( 0.520 -0.632 2.155) 2.305 4.083 ( 1.047 -6.252 -2.001) 6.648 4.244 ( 2.666 -8.282 -0.167) 8.702 4.395 ( 0.374 -4.054 -0.203) 4.076 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.33 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 6.222 3.227 0.135) 7.011 0.600 ( 2.682 9.570 0.263) 9.942 0.713 ( -1.341 2.315 3.807) 4.653 0.742 ( -3.759 2.049 4.912) 6.516 0.919 ( 5.181 2.808 -5.560) 8.102 1.001 ( 3.201 5.472 -4.334) 7.679 1.085 ( 4.464 4.597 -6.830) 9.365 1.171 ( 2.108 1.528 -3.287) 4.194 1.278 ( -2.546 1.377 3.551) 4.581 1.324 ( -2.303 6.327 4.798) 8.268 1.341 ( -0.929 4.292 2.163) 4.895 1.413 ( -2.979 3.307 4.004) 5.987 1.543 ( -0.271 4.310 -0.055) 4.319 1.615 ( -0.170 6.835 0.360) 6.847 1.749 ( 1.337 2.023 -2.524) 3.500 1.815 ( -0.226 -1.073 -1.302) 1.702 1.854 ( 0.198 2.911 -0.546) 2.968 1.898 ( 0.421 -0.501 1.276) 1.434 1.972 ( 1.157 2.802 -0.568) 3.084 2.030 ( 0.336 -1.910 -0.271) 1.958 2.244 ( -1.484 -0.924 2.326) 2.910 2.325 ( -0.727 0.071 -1.843) 1.982 2.407 ( 0.334 -4.409 0.295) 4.431 2.450 ( -0.444 -1.684 -0.029) 1.742 2.491 ( 0.547 -0.380 -1.009) 1.209 2.502 ( -0.630 0.464 0.709) 1.056 2.550 ( -1.709 -0.551 0.475) 1.857 2.651 ( -0.651 -2.683 0.099) 2.763 2.723 ( -0.313 -2.021 -0.074) 2.047 2.821 ( -0.398 -2.467 -0.866) 2.645 2.906 ( -1.664 0.095 -0.039) 1.667 2.957 ( -1.013 2.425 1.275) 2.921 2.997 ( -0.942 5.363 0.230) 5.450 3.105 ( 0.765 -4.507 -0.670) 4.620 3.158 ( 0.137 0.221 0.170) 0.311 3.233 ( -0.388 -2.310 0.032) 2.343 3.621 ( -0.168 6.767 -0.163) 6.771 3.767 ( -4.653 4.906 -0.293) 6.768 4.029 ( 0.870 -2.586 1.297) 3.021 4.124 ( 2.529 -6.053 -3.489) 7.430 4.287 ( 2.543 -8.754 1.824) 9.297 4.390 ( -1.185 -4.722 -0.225) 4.873 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 1.458 -0.000) 1.458 0.650 ( 0.000 5.654 -0.000) 5.654 0.655 ( -0.000 5.863 0.000) 5.863 0.707 ( -0.000 0.262 0.000) 0.262 0.980 ( 0.000 3.583 0.000) 3.583 1.031 ( 0.000 2.283 -0.000) 2.283 1.140 ( 0.000 7.558 -0.000) 7.558 1.180 ( 0.000 -0.673 -0.000) 0.673 1.248 ( -0.000 9.120 0.000) 9.120 1.291 ( -0.000 2.210 0.000) 2.210 1.358 ( 0.000 -0.689 -0.000) 0.689 1.366 ( -0.000 6.594 0.000) 6.594 1.540 ( 0.000 4.371 0.000) 4.371 1.615 ( 0.000 6.582 -0.000) 6.582 1.760 ( 0.000 2.215 -0.000) 2.215 1.808 ( -0.000 -0.817 0.000) 0.817 1.861 ( 0.000 3.215 -0.000) 3.215 1.904 ( -0.000 -0.504 0.000) 0.504 1.985 ( 0.000 2.175 -0.000) 2.175 2.033 ( 0.000 -1.932 0.000) 1.932 2.229 ( 0.000 -0.640 -0.000) 0.640 2.314 ( 0.000 -0.105 -0.000) 0.105 2.410 ( 0.000 -4.224 -0.000) 4.224 2.445 ( 0.000 -1.436 0.000) 1.436 2.494 ( 0.000 0.710 0.000) 0.710 2.505 ( 0.000 -0.123 0.000) 0.123 2.525 ( -0.000 -0.888 0.000) 0.888 2.646 ( 0.000 -2.664 -0.000) 2.664 2.719 ( 0.000 -2.071 0.000) 2.071 2.816 ( 0.000 -2.145 0.000) 2.145 2.889 ( 0.000 0.325 0.000) 0.325 2.947 ( -0.000 2.925 0.000) 2.925 2.987 ( -0.000 6.005 -0.000) 6.005 3.113 ( 0.000 -5.344 -0.000) 5.344 3.158 ( 0.000 0.483 0.000) 0.483 3.230 ( 0.000 -2.751 -0.000) 2.751 3.619 ( -0.000 6.607 -0.000) 6.607 3.723 ( 0.000 5.256 0.000) 5.256 4.035 ( 0.000 -2.504 0.000) 2.504 4.149 ( 0.000 -7.037 0.000) 7.037 4.345 ( -0.000 -11.595 -0.000) 11.595 4.348 ( 0.000 -1.042 0.000) 1.042 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.000 4.500 0.000) 4.500 0.737 ( 0.000 -1.908 0.000) 1.908 0.789 ( 0.000 -0.504 0.000) 0.504 0.894 ( 0.000 4.367 0.000) 4.367 0.937 ( 0.000 14.805 0.000) 14.805 0.958 ( 0.000 2.658 0.000) 2.658 1.060 ( 0.000 2.070 0.000) 2.070 1.166 ( 0.000 11.119 0.000) 11.119 1.294 ( 0.000 -0.268 0.000) 0.268 1.423 ( 0.000 2.794 0.000) 2.794 1.540 ( 0.000 2.961 0.000) 2.961 1.584 ( 0.000 6.477 0.000) 6.477 1.672 ( 0.000 1.429 0.000) 1.429 1.717 ( 0.000 5.895 0.000) 5.895 1.765 ( 0.000 -0.386 0.000) 0.386 1.781 ( 0.000 5.534 0.000) 5.534 1.893 ( 0.000 -0.417 0.000) 0.417 1.908 ( 0.000 0.383 0.000) 0.383 1.963 ( 0.000 2.571 0.000) 2.571 1.999 ( 0.000 0.070 0.000) 0.070 2.278 ( 0.000 -1.371 0.000) 1.371 2.289 ( 0.000 -4.852 0.000) 4.852 2.338 ( 0.000 1.030 0.000) 1.030 2.442 ( 0.000 -1.735 0.000) 1.735 2.462 ( 0.000 -1.862 0.000) 1.862 2.512 ( 0.000 -0.167 0.000) 0.167 2.574 ( 0.000 -1.315 0.000) 1.315 2.623 ( 0.000 -3.024 0.000) 3.024 2.702 ( 0.000 -2.038 0.000) 2.038 2.736 ( 0.000 -5.410 0.000) 5.410 2.952 ( 0.000 -0.856 0.000) 0.856 2.985 ( 0.000 -2.330 0.000) 2.330 2.991 ( 0.000 -2.175 0.000) 2.175 3.130 ( 0.000 1.284 0.000) 1.284 3.159 ( 0.000 3.271 0.000) 3.271 3.258 ( 0.000 1.579 0.000) 1.579 3.736 ( 0.000 3.079 0.000) 3.079 3.820 ( 0.000 -5.034 0.000) 5.034 3.878 ( 0.000 -7.397 0.000) 7.397 4.068 ( 0.000 -0.402 0.000) 0.402 4.109 ( 0.000 -4.034 0.000) 4.034 4.326 ( 0.000 -2.829 0.000) 2.829 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.17 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 3.830 3.664 -1.238) 5.443 0.731 ( -0.423 -1.860 3.724) 4.184 0.814 ( 1.291 -0.287 -2.761) 3.062 0.878 ( -3.545 10.884 5.540) 12.717 0.890 ( 0.080 7.458 3.037) 8.053 0.987 ( 2.736 2.515 -3.862) 5.360 1.082 ( 1.760 1.070 -3.689) 4.225 1.226 ( 4.333 9.465 -5.366) 11.712 1.303 ( 1.021 0.193 -0.518) 1.161 1.396 ( -2.377 3.474 2.761) 5.034 1.523 ( -1.678 3.179 1.818) 4.028 1.569 ( -1.863 7.317 2.191) 7.861 1.647 ( -1.583 3.829 2.442) 4.809 1.732 ( 0.297 3.909 -1.591) 4.231 1.761 ( 0.289 2.978 -1.043) 3.168 1.784 ( 0.376 -0.208 -1.402) 1.467 1.889 ( -0.494 -0.502 1.309) 1.486 1.916 ( 1.021 2.638 -0.800) 2.940 1.976 ( 0.743 1.002 0.548) 1.362 2.010 ( 1.006 0.633 -0.620) 1.341 2.261 ( -1.232 -0.749 1.934) 2.412 2.300 ( 0.705 -5.091 -0.780) 5.198 2.337 ( -0.297 0.454 -1.776) 1.857 2.431 ( -0.875 -1.515 -0.035) 1.750 2.463 ( 0.214 -1.775 0.037) 1.789 2.512 ( -0.059 -0.201 -0.089) 0.228 2.565 ( -1.005 -1.067 1.218) 1.906 2.616 ( -0.719 -2.692 0.401) 2.815 2.684 ( -0.793 -2.978 0.557) 3.132 2.754 ( 0.954 -4.015 -2.023) 4.597 2.942 ( -1.155 -0.002 -0.475) 1.249 2.968 ( -0.853 -2.152 1.700) 2.872 3.000 ( 0.384 -2.405 -0.740) 2.546 3.131 ( -0.072 2.732 -0.855) 2.863 3.159 ( 0.045 1.923 0.668) 2.037 3.249 ( -0.919 1.573 0.449) 1.876 3.734 ( -0.189 3.428 -0.341) 3.450 3.822 ( -0.496 -5.081 -0.238) 5.110 3.913 ( 3.434 -7.417 -0.895) 8.222 4.009 ( -3.561 -0.627 4.090) 5.459 4.127 ( 0.505 -4.080 -2.961) 5.067 4.338 ( 0.947 -2.332 0.004) 2.517 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 4.760 2.097 -1.377) 5.381 0.716 ( -1.474 -1.997 3.396) 4.206 0.799 ( -2.023 5.684 1.982) 6.351 0.827 ( -1.122 10.557 2.568) 10.923 0.947 ( 4.233 0.214 -1.514) 4.500 1.050 ( 3.205 2.916 -2.651) 5.080 1.113 ( 1.699 -0.732 -4.988) 5.320 1.256 ( -2.126 2.430 0.925) 3.358 1.333 ( 1.237 0.104 -0.419) 1.310 1.377 ( 1.932 9.043 -3.161) 9.772 1.482 ( -2.404 3.465 3.012) 5.182 1.513 ( -3.373 8.678 5.339) 10.732 1.633 ( 0.043 4.850 -0.231) 4.856 1.717 ( -1.022 3.937 0.542) 4.103 1.781 ( 0.929 0.088 -2.094) 2.292 1.794 ( 0.618 0.175 -1.628) 1.750 1.883 ( -0.027 -0.580 1.314) 1.436 1.934 ( 0.473 4.454 -0.948) 4.578 1.989 ( 0.853 -1.191 0.905) 1.722 2.025 ( 0.342 1.401 -0.444) 1.509 2.240 ( -0.821 0.311 1.626) 1.848 2.305 ( -0.671 -4.598 -0.817) 4.718 2.330 ( 0.202 -1.029 -0.944) 1.411 2.417 ( -0.595 -1.598 -0.050) 1.706 2.474 ( 1.015 -1.291 -0.036) 1.643 2.509 ( -0.192 0.197 0.232) 0.360 2.538 ( -1.703 -0.599 0.417) 1.852 2.602 ( -0.525 -2.359 0.193) 2.424 2.678 ( -0.083 -2.548 0.586) 2.616 2.765 ( 0.278 -3.236 -1.565) 3.606 2.916 ( -1.216 0.840 -0.289) 1.506 2.957 ( -0.346 -1.829 1.087) 2.155 3.006 ( 0.216 -2.523 -0.425) 2.568 3.126 ( -0.323 4.729 -0.632) 4.782 3.163 ( 0.366 0.197 0.501) 0.651 3.229 ( -0.977 1.551 0.478) 1.895 3.731 ( -0.088 3.932 -0.423) 3.956 3.791 ( -2.261 -2.058 0.448) 3.090 3.969 ( -0.312 -4.062 0.741) 4.141 3.979 ( 2.077 -7.117 -0.398) 7.424 4.136 ( 0.963 -5.236 -0.726) 5.373 4.351 ( 0.216 -0.934 0.030) 0.959 ======================= Grid point 24 (16/60) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.000 1.592 0.000) 1.592 0.684 ( 0.000 -2.466 0.000) 2.466 0.777 ( 0.000 7.017 -0.000) 7.017 0.817 ( 0.000 9.750 0.000) 9.750 1.000 ( 0.000 -1.871 0.000) 1.871 1.075 ( 0.000 2.887 -0.000) 2.887 1.164 ( -0.000 -0.569 0.000) 0.569 1.194 ( 0.000 1.082 -0.000) 1.082 1.347 ( 0.000 0.190 0.000) 0.190 1.427 ( -0.000 6.305 0.000) 6.305 1.438 ( 0.000 9.577 -0.000) 9.577 1.471 ( 0.000 6.335 -0.000) 6.335 1.636 ( -0.000 5.464 0.000) 5.464 1.706 ( 0.000 3.065 -0.000) 3.065 1.789 ( 0.000 -1.096 -0.000) 1.096 1.801 ( -0.000 1.797 0.000) 1.797 1.885 ( 0.000 -1.147 -0.000) 1.147 1.936 ( 0.000 4.084 0.000) 4.084 2.003 ( 0.000 -1.010 -0.000) 1.010 2.024 ( 0.000 1.522 -0.000) 1.522 2.233 ( 0.000 0.808 0.000) 0.808 2.292 ( 0.000 -3.127 -0.000) 3.127 2.336 ( 0.000 -2.437 0.000) 2.437 2.409 ( 0.000 -2.215 0.000) 2.215 2.500 ( -0.000 -0.211 0.000) 0.211 2.503 ( 0.000 -1.047 0.000) 1.047 2.509 ( -0.000 0.764 -0.000) 0.764 2.598 ( 0.000 -2.354 0.000) 2.354 2.677 ( 0.000 -2.198 0.000) 2.198 2.767 ( 0.000 -2.966 -0.000) 2.966 2.903 ( 0.000 1.070 0.000) 1.070 2.954 ( 0.000 -1.636 0.000) 1.636 3.008 ( 0.000 -2.626 -0.000) 2.626 3.122 ( 0.000 5.169 -0.000) 5.169 3.168 ( 0.000 -0.032 0.000) 0.032 3.218 ( 0.000 1.506 0.000) 1.506 3.731 ( 0.000 4.144 0.000) 4.144 3.764 ( 0.000 -0.637 -0.000) 0.637 3.969 ( 0.000 -4.358 0.000) 4.358 3.995 ( 0.000 -7.772 -0.000) 7.772 4.154 ( 0.000 -6.973 0.000) 6.973 4.351 ( -0.000 0.263 -0.000) 0.263 ======================= Grid point 28 (17/60) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.000 2.358 0.000) 2.358 0.674 ( 0.000 -4.053 0.000) 4.053 0.813 ( 0.000 3.396 0.000) 3.396 0.966 ( 0.000 3.210 0.000) 3.210 0.995 ( 0.000 0.531 0.000) 0.531 1.093 ( 0.000 1.464 0.000) 1.464 1.207 ( 0.000 12.456 0.000) 12.456 1.276 ( 0.000 0.528 0.000) 0.528 1.300 ( 0.000 1.362 0.000) 1.362 1.523 ( 0.000 7.066 0.000) 7.066 1.606 ( 0.000 3.340 0.000) 3.340 1.664 ( 0.000 0.845 0.000) 0.845 1.717 ( 0.000 4.089 0.000) 4.089 1.771 ( 0.000 1.072 0.000) 1.072 1.778 ( 0.000 0.291 0.000) 0.291 1.846 ( 0.000 1.572 0.000) 1.572 1.883 ( 0.000 0.089 0.000) 0.089 1.943 ( 0.000 2.928 0.000) 2.928 1.989 ( 0.000 -0.821 0.000) 0.821 2.022 ( 0.000 2.314 0.000) 2.314 2.206 ( 0.000 -3.378 0.000) 3.378 2.251 ( 0.000 -1.531 0.000) 1.531 2.359 ( 0.000 1.020 0.000) 1.020 2.415 ( 0.000 -1.696 0.000) 1.696 2.420 ( 0.000 -1.421 0.000) 1.421 2.503 ( 0.000 -1.185 0.000) 1.185 2.539 ( 0.000 -2.153 0.000) 2.153 2.565 ( 0.000 -2.982 0.000) 2.982 2.641 ( 0.000 -3.871 0.000) 3.871 2.661 ( 0.000 -2.198 0.000) 2.198 2.914 ( 0.000 -2.134 0.000) 2.134 2.941 ( 0.000 -2.145 0.000) 2.145 2.991 ( 0.000 1.583 0.000) 1.583 3.120 ( 0.000 -1.365 0.000) 1.365 3.242 ( 0.000 3.995 0.000) 3.995 3.290 ( 0.000 1.461 0.000) 1.461 3.693 ( 0.000 -4.748 0.000) 4.748 3.725 ( 0.000 -4.606 0.000) 4.606 3.854 ( 0.000 2.730 0.000) 2.730 4.038 ( 0.000 -3.319 0.000) 3.319 4.083 ( 0.000 1.892 0.000) 1.892 4.270 ( 0.000 -3.217 0.000) 3.217 ======================= Grid point 29 (18/60) ======================= q-point: ( 0.17 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 2.969 2.000 -0.967) 3.708 0.679 ( 0.386 -2.984 1.257) 3.261 0.828 ( 1.572 2.144 -2.302) 3.517 0.948 ( -1.162 3.132 3.696) 4.981 1.026 ( 2.608 0.413 -4.413) 5.143 1.100 ( 0.330 1.119 -0.211) 1.185 1.140 ( -4.303 11.144 4.927) 12.923 1.307 ( 0.714 0.887 -0.226) 1.161 1.310 ( 1.002 1.138 -1.833) 2.378 1.519 ( -0.017 6.965 -0.671) 6.998 1.584 ( -1.884 2.724 0.898) 3.431 1.675 ( 0.727 2.316 -1.472) 2.839 1.699 ( -1.667 3.406 2.820) 4.726 1.775 ( 0.488 1.963 -0.585) 2.106 1.786 ( 0.573 -0.043 -1.384) 1.498 1.818 ( -1.777 1.889 0.168) 2.599 1.885 ( -0.453 0.909 0.241) 1.044 1.950 ( 1.273 1.203 0.750) 1.905 2.011 ( 1.037 -1.010 -0.752) 1.632 2.018 ( 0.019 2.626 -0.246) 2.638 2.208 ( 0.208 -3.661 -0.416) 3.691 2.248 ( -0.227 -0.869 0.878) 1.256 2.344 ( -1.363 0.181 -0.852) 1.617 2.409 ( -0.772 -1.622 0.306) 1.822 2.429 ( 1.020 -0.743 0.015) 1.262 2.499 ( -0.099 -1.337 0.349) 1.385 2.540 ( -0.039 -1.291 1.096) 1.694 2.569 ( 0.111 -2.222 -0.193) 2.234 2.625 ( -0.381 -2.709 0.362) 2.759 2.684 ( 1.211 -3.293 -1.538) 3.831 2.915 ( 0.077 -1.894 0.006) 1.895 2.936 ( -0.468 -1.631 0.163) 1.705 2.992 ( 0.063 1.574 -0.117) 1.580 3.127 ( 0.659 -1.404 -0.168) 1.560 3.235 ( -0.740 3.902 0.416) 3.993 3.282 ( -0.717 1.621 0.022) 1.773 3.697 ( 0.422 -4.964 0.060) 4.982 3.730 ( 0.290 -4.980 -0.577) 5.021 3.862 ( 0.808 1.770 -0.000) 1.946 3.997 ( -3.087 -1.271 2.462) 4.148 4.093 ( 0.396 0.748 -2.264) 2.417 4.289 ( 1.618 -3.108 0.196) 3.510 ======================= Grid point 30 (19/60) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 3.558 1.065 -1.733) 4.099 0.680 ( -0.582 -0.927 2.125) 2.390 0.866 ( 2.175 0.829 -4.416) 4.992 0.929 ( -0.954 2.694 4.539) 5.364 1.062 ( -2.470 9.380 3.699) 10.381 1.081 ( 1.988 -2.355 -2.680) 4.084 1.121 ( 1.937 3.548 -2.644) 4.830 1.276 ( -3.403 1.077 2.959) 4.636 1.344 ( 2.200 1.059 -2.488) 3.486 1.507 ( -2.105 1.934 2.992) 4.138 1.566 ( 0.956 6.056 -3.304) 6.965 1.652 ( -2.495 5.388 3.120) 6.707 1.693 ( 0.709 1.274 -1.576) 2.147 1.765 ( -1.982 0.193 1.617) 2.565 1.789 ( 0.792 2.628 -1.026) 2.930 1.818 ( 0.974 1.935 -2.280) 3.145 1.876 ( -0.317 0.652 0.811) 1.088 1.969 ( -0.051 -0.941 0.963) 1.347 2.012 ( 0.691 2.274 -1.675) 2.907 2.035 ( 0.472 -0.011 0.712) 0.854 2.211 ( 0.044 -3.929 -0.218) 3.935 2.247 ( 0.109 0.216 0.518) 0.571 2.320 ( -0.798 -0.394 -0.636) 1.094 2.383 ( -1.622 -2.250 0.517) 2.822 2.460 ( 2.091 0.338 0.184) 2.126 2.504 ( 0.423 -0.713 0.741) 1.112 2.533 ( -0.749 0.078 -0.188) 0.776 2.564 ( -0.478 -1.573 -0.083) 1.647 2.631 ( 0.600 -2.233 0.667) 2.407 2.699 ( 0.468 -3.546 -1.515) 3.885 2.916 ( 0.054 -1.300 -0.427) 1.370 2.925 ( -0.567 -0.770 0.619) 1.139 2.993 ( 0.074 1.485 -0.143) 1.494 3.143 ( 0.825 -1.479 -0.239) 1.710 3.219 ( -0.788 3.738 0.499) 3.853 3.266 ( -0.793 1.890 0.073) 2.051 3.706 ( 0.358 -5.133 0.559) 5.176 3.727 ( -0.580 -4.782 -1.099) 4.941 3.883 ( 1.194 -0.755 0.062) 1.414 3.945 ( -2.022 -0.255 1.369) 2.455 4.096 ( 0.089 0.843 -1.173) 1.447 4.319 ( 1.304 -2.695 0.143) 2.998 ======================= Grid point 31 (20/60) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 -1.966 -0.000) 1.966 0.658 ( -0.000 2.553 0.000) 2.553 0.904 ( 0.000 5.998 -0.000) 5.998 0.905 ( -0.000 -2.645 0.000) 2.645 1.039 ( -0.000 8.439 0.000) 8.439 1.092 ( -0.000 -2.583 -0.000) 2.583 1.193 ( 0.000 -0.701 -0.000) 0.701 1.196 ( -0.000 4.807 0.000) 4.807 1.375 ( 0.000 1.932 0.000) 1.932 1.473 ( 0.000 0.176 -0.000) 0.176 1.596 ( -0.000 6.480 0.000) 6.480 1.611 ( 0.000 5.916 -0.000) 5.916 1.704 ( -0.000 0.739 0.000) 0.739 1.740 ( 0.000 0.538 -0.000) 0.538 1.798 ( 0.000 3.011 -0.000) 3.011 1.829 ( -0.000 1.635 0.000) 1.635 1.874 ( 0.000 0.543 -0.000) 0.543 1.963 ( 0.000 -1.213 -0.000) 1.213 2.031 ( -0.000 -1.017 0.000) 1.017 2.031 ( 0.000 3.037 -0.000) 3.037 2.211 ( 0.000 -3.834 0.000) 3.834 2.249 ( 0.000 0.670 0.000) 0.670 2.315 ( 0.000 -0.555 -0.000) 0.555 2.363 ( -0.000 -2.576 0.000) 2.576 2.496 ( -0.000 0.349 0.000) 0.349 2.501 ( 0.000 0.404 -0.000) 0.404 2.521 ( 0.000 0.503 -0.000) 0.503 2.558 ( 0.000 -1.731 0.000) 1.731 2.637 ( 0.000 -1.935 0.000) 1.935 2.704 ( 0.000 -3.599 -0.000) 3.599 2.917 ( 0.000 0.054 -0.000) 0.054 2.919 ( -0.000 -1.445 0.000) 1.445 2.994 ( 0.000 1.427 -0.000) 1.427 3.152 ( 0.000 -1.590 -0.000) 1.590 3.210 ( 0.000 3.740 0.000) 3.740 3.258 ( -0.000 1.996 -0.000) 1.996 3.708 ( 0.000 -4.561 -0.000) 4.561 3.719 ( 0.000 -4.984 -0.000) 4.984 3.896 ( -0.000 -2.199 0.000) 2.199 3.925 ( 0.000 0.155 -0.000) 0.155 4.097 ( 0.000 0.770 -0.000) 0.770 4.333 ( -0.000 -2.396 -0.000) 2.396 ======================= Grid point 35 (21/60) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 2.815 0.000) 2.815 0.595 ( 0.000 -3.999 0.000) 3.999 0.905 ( 0.000 5.389 0.000) 5.389 0.981 ( 0.000 -2.124 0.000) 2.124 1.019 ( 0.000 2.564 0.000) 2.564 1.076 ( 0.000 -3.087 0.000) 3.087 1.281 ( 0.000 0.880 0.000) 0.880 1.294 ( 0.000 0.029 0.000) 0.029 1.443 ( 0.000 9.494 0.000) 9.494 1.570 ( 0.000 -3.135 0.000) 3.135 1.674 ( 0.000 1.247 0.000) 1.247 1.689 ( 0.000 5.069 0.000) 5.069 1.727 ( 0.000 -3.111 0.000) 3.111 1.762 ( 0.000 -0.744 0.000) 0.744 1.846 ( 0.000 5.181 0.000) 5.181 1.864 ( 0.000 1.105 0.000) 1.105 1.886 ( 0.000 -0.312 0.000) 0.312 1.942 ( 0.000 -3.935 0.000) 3.935 2.001 ( 0.000 2.696 0.000) 2.696 2.038 ( 0.000 -0.951 0.000) 0.951 2.184 ( 0.000 1.140 0.000) 1.140 2.219 ( 0.000 -1.876 0.000) 1.876 2.370 ( 0.000 0.067 0.000) 0.067 2.377 ( 0.000 -1.243 0.000) 1.243 2.425 ( 0.000 1.297 0.000) 1.297 2.463 ( 0.000 -2.433 0.000) 2.433 2.506 ( 0.000 -0.892 0.000) 0.892 2.516 ( 0.000 -1.856 0.000) 1.856 2.606 ( 0.000 -0.024 0.000) 0.024 2.623 ( 0.000 -1.602 0.000) 1.602 2.892 ( 0.000 -0.093 0.000) 0.093 2.906 ( 0.000 -1.408 0.000) 1.408 3.033 ( 0.000 2.601 0.000) 2.601 3.083 ( 0.000 -2.442 0.000) 2.442 3.297 ( 0.000 1.627 0.000) 1.627 3.308 ( 0.000 0.315 0.000) 0.315 3.637 ( 0.000 -0.860 0.000) 0.860 3.655 ( 0.000 -2.508 0.000) 2.508 3.915 ( 0.000 3.356 0.000) 3.356 3.978 ( 0.000 -3.170 0.000) 3.170 4.134 ( 0.000 3.317 0.000) 3.317 4.203 ( 0.000 -3.730 0.000) 3.730 ======================= Grid point 36 (22/60) ======================= q-point: ( 0.17 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 2.376 2.576 0.134) 3.507 0.616 ( 1.917 -3.568 0.147) 4.053 0.901 ( -0.272 5.004 -0.188) 5.015 0.985 ( 0.235 -2.295 -0.389) 2.339 1.021 ( 0.240 2.274 -1.093) 2.534 1.082 ( 0.526 -2.938 -1.495) 3.339 1.267 ( -1.098 3.149 0.166) 3.339 1.305 ( 1.120 -0.835 -1.020) 1.729 1.415 ( -2.614 8.130 3.712) 9.312 1.539 ( -2.897 -4.055 3.507) 6.094 1.651 ( -0.615 3.624 -0.207) 3.682 1.713 ( -0.293 -2.037 -0.431) 2.103 1.723 ( 0.688 2.442 -0.261) 2.550 1.764 ( -0.346 -1.011 0.302) 1.111 1.848 ( 0.005 5.207 -0.558) 5.237 1.861 ( 0.173 2.419 -1.651) 2.934 1.895 ( 0.844 -0.733 -1.342) 1.747 1.946 ( 0.163 -4.259 -0.044) 4.262 1.992 ( -0.612 2.005 0.304) 2.119 2.034 ( -0.329 -1.373 -0.622) 1.543 2.190 ( 0.467 1.636 0.255) 1.720 2.227 ( 0.702 -1.547 0.267) 1.720 2.348 ( -1.789 0.368 -0.190) 1.836 2.367 ( -1.201 -1.834 0.346) 2.220 2.438 ( 1.474 1.033 0.029) 1.800 2.465 ( 0.703 -1.806 0.814) 2.102 2.523 ( 1.233 -0.368 0.195) 1.301 2.534 ( 1.199 -1.403 -0.443) 1.897 2.601 ( -0.216 0.358 -0.013) 0.418 2.629 ( 0.398 -2.322 -0.474) 2.403 2.895 ( 0.314 -0.082 -0.112) 0.344 2.907 ( 0.130 -1.203 -0.003) 1.210 3.036 ( 0.277 2.741 0.032) 2.755 3.088 ( 0.514 -2.545 0.099) 2.598 3.289 ( -0.765 1.719 0.346) 1.912 3.302 ( -0.579 0.270 -0.170) 0.661 3.634 ( -0.226 -1.162 0.147) 1.193 3.652 ( -0.337 -2.772 -0.210) 2.800 3.909 ( -0.553 2.727 -0.171) 2.787 3.959 ( -1.608 -2.458 0.270) 2.950 4.142 ( 0.700 3.730 -0.323) 3.809 4.219 ( 1.450 -4.063 0.188) 4.319 ======================= Grid point 37 (23/60) ======================= q-point: ( 0.33 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 2.301 1.988 0.010) 3.041 0.654 ( 1.686 -2.554 0.273) 3.072 0.898 ( 0.023 4.012 -0.466) 4.039 0.986 ( -0.100 -1.918 -0.283) 1.941 1.026 ( 0.192 1.135 -0.890) 1.455 1.090 ( 0.179 -3.002 -1.077) 3.194 1.255 ( 0.334 6.752 -1.371) 6.898 1.338 ( 2.005 -1.202 -1.903) 3.014 1.356 ( -3.057 5.713 3.759) 7.491 1.475 ( -3.512 -4.785 4.801) 7.634 1.654 ( 0.804 3.292 -1.080) 3.557 1.702 ( -0.797 -0.657 0.695) 1.245 1.722 ( -0.562 1.564 -0.659) 1.788 1.746 ( -1.335 -0.958 1.198) 2.033 1.849 ( 0.197 3.769 -0.997) 3.903 1.873 ( 0.733 3.052 -1.832) 3.634 1.910 ( 0.637 0.843 -0.906) 1.392 1.944 ( -0.467 -2.201 0.543) 2.315 1.986 ( 0.052 -0.735 -0.154) 0.753 2.030 ( -0.079 -2.535 -0.744) 2.643 2.198 ( 0.346 2.349 0.311) 2.394 2.241 ( 0.679 -1.193 0.111) 1.377 2.317 ( -1.155 0.191 -0.191) 1.186 2.337 ( -1.624 -2.055 0.404) 2.650 2.478 ( 2.302 0.931 0.711) 2.583 2.490 ( 1.557 -0.587 1.003) 1.942 2.538 ( 0.187 0.330 -0.321) 0.497 2.545 ( -0.159 -0.475 -0.842) 0.979 2.604 ( 0.455 -0.092 0.215) 0.511 2.635 ( 0.204 -2.927 -0.572) 2.990 2.902 ( 0.307 -0.045 -0.168) 0.353 2.910 ( 0.098 -0.737 0.041) 0.744 3.042 ( 0.270 3.107 0.042) 3.119 3.101 ( 0.637 -2.809 0.113) 2.883 3.272 ( -0.797 1.862 0.285) 2.045 3.288 ( -0.700 0.216 -0.108) 0.740 3.630 ( -0.124 -1.931 0.286) 1.956 3.642 ( -0.630 -2.975 -0.360) 3.062 3.897 ( -0.549 1.533 -0.051) 1.629 3.929 ( -1.251 -1.504 0.087) 1.958 4.156 ( 0.641 4.635 -0.201) 4.684 4.248 ( 1.304 -4.586 0.134) 4.769 ======================= Grid point 38 (24/60) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.000 1.482 -0.000) 1.482 0.671 ( 0.000 -1.816 0.000) 1.816 0.900 ( -0.000 3.363 0.000) 3.363 0.984 ( 0.000 -1.438 -0.000) 1.438 1.028 ( 0.000 0.480 -0.000) 0.480 1.090 ( -0.000 -2.836 0.000) 2.836 1.278 ( -0.000 8.727 0.000) 8.727 1.302 ( 0.000 5.415 -0.000) 5.415 1.379 ( 0.000 -2.067 0.000) 2.067 1.424 ( 0.000 -5.576 0.000) 5.576 1.674 ( -0.000 1.788 0.000) 1.788 1.682 ( 0.000 2.398 -0.000) 2.398 1.720 ( -0.000 0.586 0.000) 0.586 1.726 ( 0.000 -1.378 -0.000) 1.378 1.851 ( 0.000 2.641 -0.000) 2.641 1.880 ( 0.000 2.703 0.000) 2.703 1.926 ( -0.000 -1.678 0.000) 1.678 1.928 ( 0.000 3.749 -0.000) 3.749 1.989 ( 0.000 -2.506 0.000) 2.506 2.029 ( 0.000 -3.412 0.000) 3.412 2.202 ( 0.000 2.706 0.000) 2.706 2.249 ( 0.000 -1.141 -0.000) 1.141 2.307 ( 0.000 -0.217 -0.000) 0.217 2.317 ( -0.000 -1.733 0.000) 1.733 2.509 ( -0.000 0.570 0.000) 0.570 2.511 ( 0.000 0.272 -0.000) 0.272 2.533 ( 0.000 0.726 -0.000) 0.726 2.538 ( -0.000 -0.244 -0.000) 0.244 2.610 ( 0.000 -0.484 0.000) 0.484 2.637 ( -0.000 -3.018 -0.000) 3.018 2.905 ( 0.000 -0.047 -0.000) 0.047 2.911 ( -0.000 -0.448 0.000) 0.448 3.045 ( 0.000 3.341 0.000) 3.341 3.108 ( 0.000 -2.987 -0.000) 2.987 3.264 ( 0.000 1.909 0.000) 1.909 3.281 ( 0.000 0.207 -0.000) 0.207 3.632 ( -0.000 -2.542 -0.000) 2.542 3.632 ( 0.000 -2.736 0.000) 2.736 3.891 ( -0.000 1.015 0.000) 1.015 3.917 ( 0.000 -1.259 0.000) 1.259 4.163 ( 0.000 5.083 -0.000) 5.083 4.262 ( -0.000 -4.799 -0.000) 4.799 ======================= Grid point 77 (25/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 1.952 0.000 9.854) 10.046 0.324 ( -6.397 0.000 13.617) 15.045 0.432 ( -1.291 0.000 -1.938) 2.329 0.482 ( -9.161 0.000 10.302) 13.786 0.647 ( 5.699 0.000 -11.950) 13.239 0.789 ( -1.349 0.000 1.322) 1.889 1.007 ( 7.200 0.000 -10.257) 12.532 1.122 ( 2.834 0.000 -3.073) 4.180 1.173 ( -3.354 0.000 6.845) 7.623 1.354 ( 0.463 0.000 -2.399) 2.443 1.366 ( -0.816 0.000 0.760) 1.115 1.373 ( 0.311 0.000 -0.268) 0.411 1.389 ( 1.109 0.000 -1.091) 1.555 1.441 ( -0.599 0.000 0.835) 1.028 1.698 ( -3.249 0.000 3.526) 4.795 1.785 ( -0.339 0.000 0.491) 0.597 1.814 ( 0.182 0.000 -0.249) 0.308 1.913 ( 0.131 0.000 0.575) 0.590 1.955 ( 2.917 0.000 1.029) 3.093 2.018 ( -2.383 0.000 -2.548) 3.489 2.332 ( 0.806 0.000 -1.832) 2.001 2.448 ( -0.002 0.000 0.004) 0.004 2.467 ( 0.003 0.000 -0.005) 0.006 2.482 ( 2.840 0.000 1.537) 3.229 2.496 ( -1.387 0.000 0.145) 1.395 2.559 ( -0.039 0.000 1.640) 1.641 2.613 ( -0.735 0.000 -0.115) 0.744 2.744 ( 0.005 0.000 -1.472) 1.472 2.788 ( -0.001 0.000 0.011) 0.011 2.799 ( -0.277 0.000 1.857) 1.878 2.805 ( 0.001 0.000 -0.012) 0.012 2.941 ( 0.343 0.000 -2.346) 2.371 3.058 ( 0.132 0.000 0.917) 0.927 3.156 ( 0.255 0.000 -0.693) 0.739 3.316 ( -0.356 0.000 0.620) 0.715 3.321 ( 0.000 0.000 0.003) 0.003 3.394 ( -0.000 0.000 -0.002) 0.002 3.518 ( -9.616 0.000 -0.552) 9.632 3.999 ( -0.691 0.000 0.892) 1.129 4.192 ( -2.672 0.000 -0.626) 2.744 4.521 ( -0.339 0.000 0.666) 0.747 4.606 ( 2.565 0.000 -0.533) 2.619 ======================= Grid point 78 (26/60) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( -7.770 0.000 17.219) 18.891 0.261 ( 0.449 0.000 10.480) 10.490 0.404 ( 10.536 0.000 7.019) 12.660 0.514 ( 6.308 0.000 -9.980) 11.806 0.768 ( 6.653 0.000 -10.612) 12.525 0.773 ( -1.075 0.000 2.843) 3.040 1.090 ( -5.093 0.000 7.822) 9.334 1.124 ( 4.388 0.000 -1.978) 4.813 1.219 ( 6.402 0.000 -10.662) 12.437 1.315 ( -2.949 0.000 2.015) 3.572 1.341 ( -1.331 0.000 -0.699) 1.503 1.375 ( -0.273 0.000 -0.442) 0.520 1.411 ( 0.787 0.000 -1.414) 1.618 1.433 ( -1.263 0.000 2.607) 2.896 1.628 ( -2.879 0.000 3.158) 4.274 1.782 ( 0.072 0.000 0.379) 0.386 1.819 ( 0.330 0.000 -0.140) 0.358 1.910 ( -0.826 0.000 1.237) 1.487 1.951 ( -2.241 0.000 1.320) 2.601 2.017 ( 1.752 0.000 -3.076) 3.540 2.328 ( -1.075 0.000 -1.850) 2.140 2.450 ( 0.177 0.000 0.001) 0.177 2.467 ( -0.983 0.000 1.079) 1.460 2.468 ( 0.092 0.000 -0.002) 0.092 2.495 ( -3.313 0.000 3.258) 4.647 2.542 ( 0.897 0.000 -0.055) 0.899 2.593 ( -0.736 0.000 -1.013) 1.253 2.754 ( 0.440 0.000 -1.253) 1.328 2.784 ( -1.076 0.000 1.638) 1.959 2.787 ( -0.041 0.000 0.008) 0.041 2.804 ( -0.062 0.000 -0.009) 0.063 2.947 ( -0.513 0.000 -2.166) 2.226 3.043 ( -2.487 0.000 -1.955) 3.163 3.136 ( -2.677 0.000 1.299) 2.976 3.221 ( -3.021 0.000 5.213) 6.025 3.318 ( -0.268 0.000 0.002) 0.268 3.385 ( -0.664 0.000 4.498) 4.546 3.396 ( 0.147 0.000 -0.001) 0.147 4.043 ( 4.869 0.000 0.323) 4.880 4.221 ( 1.464 0.000 4.287) 4.530 4.513 ( -2.206 0.000 0.692) 2.312 4.617 ( 1.430 0.000 -3.196) 3.502 ======================= Grid point 79 (27/60) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.180 ( 3.421 0.000 -3.051) 4.584 0.323 ( 4.736 0.000 1.708) 5.035 0.606 ( 8.567 0.000 1.258) 8.659 0.651 ( 7.016 0.000 -6.227) 9.381 0.736 ( -2.788 0.000 2.575) 3.796 0.885 ( 4.028 0.000 -4.159) 5.790 0.992 ( -3.768 0.000 3.579) 5.196 1.184 ( 1.659 0.000 2.054) 2.640 1.244 ( -1.905 0.000 2.527) 3.165 1.311 ( -1.583 0.000 -0.452) 1.647 1.347 ( 3.206 0.000 -5.493) 6.360 1.367 ( -0.470 0.000 -0.157) 0.496 1.385 ( -2.742 0.000 4.641) 5.390 1.416 ( -0.169 0.000 0.280) 0.327 1.612 ( 1.021 0.000 -3.317) 3.471 1.786 ( 0.309 0.000 -0.054) 0.314 1.825 ( 0.227 0.000 0.049) 0.232 1.887 ( -0.962 0.000 0.589) 1.128 1.928 ( -0.439 0.000 0.507) 0.671 2.041 ( 0.865 0.000 -1.955) 2.138 2.306 ( -1.241 0.000 -1.243) 1.757 2.411 ( -3.161 0.000 4.024) 5.117 2.454 ( 0.186 0.000 -0.010) 0.186 2.470 ( 0.076 0.000 0.010) 0.077 2.479 ( 0.582 0.000 0.312) 0.660 2.544 ( -1.137 0.000 0.758) 1.367 2.588 ( 0.239 0.000 -1.738) 1.755 2.734 ( -1.712 0.000 1.045) 2.006 2.774 ( -0.228 0.000 0.135) 0.265 2.787 ( -0.039 0.000 0.000) 0.039 2.803 ( -0.063 0.000 -0.002) 0.063 2.920 ( -1.514 0.000 -0.099) 1.518 2.951 ( -4.172 0.000 0.640) 4.221 3.149 ( 1.269 0.000 -2.398) 2.713 3.238 ( 2.918 0.000 -0.890) 3.050 3.312 ( -0.258 0.000 0.000) 0.258 3.387 ( 0.359 0.000 1.270) 1.320 3.399 ( 0.137 0.000 -0.000) 0.137 4.145 ( 4.936 0.000 0.780) 4.997 4.225 ( -0.534 0.000 4.718) 4.748 4.456 ( -2.730 0.000 -1.520) 3.125 4.650 ( 1.155 0.000 -0.851) 1.435 ======================= Grid point 80 (28/60) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 9.426 0.000 -18.297) 20.582 0.410 ( 3.900 0.000 -4.871) 6.240 0.652 ( -5.043 0.000 1.970) 5.414 0.720 ( 0.958 0.000 1.434) 1.725 0.752 ( 4.136 0.000 -6.334) 7.565 0.820 ( -7.292 0.000 9.811) 12.224 1.045 ( 5.786 0.000 -7.980) 9.857 1.169 ( -3.597 0.000 8.344) 9.086 1.207 ( -2.570 0.000 6.558) 7.044 1.289 ( -0.440 0.000 0.147) 0.464 1.315 ( -1.674 0.000 1.188) 2.052 1.360 ( -0.163 0.000 0.091) 0.187 1.406 ( -0.773 0.000 1.661) 1.832 1.414 ( 2.324 0.000 -2.819) 3.654 1.642 ( 1.640 0.000 -5.873) 6.098 1.791 ( 0.179 0.000 -0.357) 0.399 1.827 ( -0.058 0.000 0.153) 0.163 1.876 ( -0.286 0.000 1.172) 1.207 1.936 ( 1.163 0.000 -2.026) 2.336 2.051 ( 0.122 0.000 -1.711) 1.715 2.284 ( -0.659 0.000 -0.005) 0.659 2.381 ( 0.139 0.000 3.116) 3.119 2.456 ( 0.003 0.000 -0.019) 0.019 2.471 ( -0.004 0.000 0.021) 0.021 2.497 ( 1.022 0.000 0.573) 1.172 2.517 ( -0.987 0.000 0.222) 1.011 2.578 ( -1.417 0.000 1.039) 1.757 2.721 ( 0.492 0.000 0.017) 0.492 2.769 ( -0.149 0.000 0.289) 0.325 2.786 ( 0.001 0.000 -0.004) 0.004 2.802 ( -0.001 0.000 0.002) 0.003 2.903 ( -1.050 0.000 0.955) 1.419 2.908 ( 0.467 0.000 0.587) 0.751 3.155 ( -0.339 0.000 -0.929) 0.989 3.294 ( 2.072 0.000 -4.897) 5.317 3.310 ( 0.000 0.000 -0.001) 0.001 3.400 ( -0.000 0.000 0.000) 0.000 3.401 ( 1.397 0.000 -1.133) 1.798 4.191 ( -1.401 0.000 5.134) 5.322 4.241 ( 3.555 0.000 -0.675) 3.618 4.417 ( -1.489 0.000 -1.760) 2.306 4.652 ( -0.929 0.000 0.901) 1.294 ======================= Grid point 82 (29/60) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 2.523 0.000 -9.253) 9.591 0.473 ( 0.201 0.000 -8.880) 8.883 0.548 ( -1.137 0.000 -7.206) 7.295 0.665 ( -4.775 0.000 -1.764) 5.091 0.667 ( -8.307 0.000 10.604) 13.471 0.808 ( 1.013 0.000 -3.123) 3.284 1.051 ( -7.673 0.000 13.585) 15.603 1.145 ( -3.371 0.000 5.818) 6.724 1.150 ( 4.738 0.000 -5.491) 7.253 1.294 ( 0.831 0.000 0.900) 1.225 1.320 ( 1.433 0.000 -2.100) 2.542 1.361 ( 0.295 0.000 0.175) 0.343 1.390 ( -0.891 0.000 1.852) 2.055 1.447 ( 1.078 0.000 -1.034) 1.493 1.675 ( 2.064 0.000 -5.033) 5.440 1.793 ( -0.001 0.000 -0.445) 0.445 1.822 ( -0.382 0.000 0.227) 0.444 1.881 ( 0.851 0.000 1.507) 1.731 1.951 ( -0.071 0.000 -1.729) 1.730 2.046 ( -0.423 0.000 -2.218) 2.258 2.287 ( 0.943 0.000 -0.086) 0.947 2.406 ( 1.510 0.000 5.329) 5.539 2.454 ( -0.185 0.000 -0.014) 0.185 2.470 ( -0.078 0.000 0.016) 0.080 2.494 ( 0.305 0.000 -1.869) 1.893 2.541 ( 2.207 0.000 0.477) 2.258 2.550 ( -0.981 0.000 1.616) 1.891 2.736 ( 0.582 0.000 0.061) 0.585 2.776 ( 0.878 0.000 0.175) 0.896 2.787 ( 0.040 0.000 -0.001) 0.040 2.803 ( 0.062 0.000 -0.000) 0.062 2.904 ( 0.918 0.000 0.506) 1.048 2.942 ( 3.067 0.000 1.193) 3.291 3.146 ( -0.303 0.000 -0.861) 0.913 3.310 ( -0.052 0.000 -4.413) 4.413 3.312 ( 0.258 0.000 0.000) 0.258 3.399 ( -0.137 0.000 -0.000) 0.137 3.443 ( 2.911 0.000 -3.598) 4.628 4.135 ( -4.121 0.000 1.516) 4.391 4.329 ( 5.753 0.000 1.605) 5.972 4.390 ( -1.624 0.000 -0.456) 1.687 4.617 ( -2.668 0.000 1.108) 2.889 ======================= Grid point 83 (30/60) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( -9.721 0.000 5.624) 11.231 0.464 ( -6.324 0.000 6.628) 9.161 0.498 ( -5.780 0.000 -5.716) 8.129 0.566 ( 1.479 0.000 -6.369) 6.538 0.645 ( -3.441 0.000 -0.006) 3.441 0.799 ( 0.542 0.000 -4.308) 4.341 0.938 ( -2.319 0.000 3.778) 4.433 1.102 ( -0.684 0.000 2.118) 2.226 1.206 ( 0.498 0.000 1.571) 1.648 1.321 ( 2.005 0.000 -1.843) 2.723 1.351 ( 1.540 0.000 -0.663) 1.677 1.372 ( 0.661 0.000 0.227) 0.698 1.377 ( -0.343 0.000 0.572) 0.667 1.455 ( -0.266 0.000 -0.236) 0.356 1.715 ( 1.426 0.000 -2.126) 2.561 1.791 ( -0.219 0.000 -0.093) 0.238 1.814 ( -0.300 0.000 0.075) 0.309 1.904 ( 1.380 0.000 2.399) 2.767 1.932 ( -1.281 0.000 0.276) 1.311 2.041 ( -0.222 0.000 -3.151) 3.159 2.312 ( 1.251 0.000 -0.552) 1.367 2.429 ( 1.775 0.000 4.178) 4.540 2.450 ( -0.179 0.000 -0.003) 0.179 2.468 ( -0.088 0.000 0.002) 0.088 2.510 ( 0.275 0.000 0.191) 0.335 2.545 ( 0.759 0.000 0.550) 0.937 2.592 ( 2.422 0.000 -0.387) 2.453 2.743 ( 0.257 0.000 -0.676) 0.724 2.787 ( 0.040 0.000 0.007) 0.040 2.793 ( 0.704 0.000 1.269) 1.451 2.804 ( 0.063 0.000 -0.007) 0.063 2.928 ( 1.213 0.000 -1.225) 1.724 3.016 ( 3.967 0.000 1.488) 4.237 3.148 ( 0.463 0.000 -0.794) 0.919 3.307 ( 0.205 0.000 -1.837) 1.848 3.318 ( 0.268 0.000 0.002) 0.268 3.396 ( -0.147 0.000 -0.001) 0.147 3.515 ( 4.527 0.000 -5.600) 7.201 4.047 ( -4.284 0.000 0.399) 4.302 4.324 ( -5.786 0.000 -3.925) 6.991 4.475 ( 8.651 0.000 5.350) 10.172 4.558 ( -2.990 0.000 -0.093) 2.992 ======================= Grid point 84 (31/60) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( -0.782 5.222 8.662) 10.145 0.357 ( -1.839 7.714 8.348) 11.514 0.485 ( 0.044 4.079 -9.075) 9.949 0.594 ( 2.429 3.930 -7.330) 8.665 0.720 ( -6.137 12.179 9.177) 16.438 0.847 ( -1.214 3.357 2.948) 4.630 1.021 ( 3.543 0.428 -4.679) 5.885 1.135 ( 3.916 3.041 -5.747) 7.591 1.208 ( -2.840 2.807 4.773) 6.223 1.325 ( -0.265 0.019 0.465) 0.536 1.358 ( 1.726 -1.605 -0.693) 2.456 1.382 ( 1.996 1.641 -4.244) 4.969 1.464 ( -0.591 4.882 0.661) 4.962 1.494 ( -0.258 5.301 0.538) 5.334 1.711 ( -3.129 1.396 3.844) 5.149 1.793 ( -0.583 0.699 0.380) 0.986 1.838 ( 0.712 1.692 -1.198) 2.192 1.908 ( 0.107 -0.666 0.732) 0.996 1.938 ( 1.459 -0.775 1.138) 2.006 1.996 ( -1.202 -1.617 -3.325) 3.888 2.292 ( 0.357 -2.098 -0.669) 2.231 2.415 ( 0.510 -3.017 1.851) 3.576 2.453 ( 0.092 -2.575 -0.024) 2.577 2.461 ( 0.409 -0.465 -1.330) 1.467 2.487 ( -0.702 -0.385 0.076) 0.804 2.577 ( 0.106 0.845 2.765) 2.893 2.592 ( -0.059 -0.635 0.434) 0.772 2.713 ( 0.114 -2.471 -1.584) 2.937 2.783 ( -0.170 -1.485 1.390) 2.042 2.840 ( -0.608 2.993 0.967) 3.204 2.905 ( 1.518 5.385 -2.835) 6.272 2.938 ( 0.572 0.365 -2.084) 2.192 3.037 ( 0.001 -1.569 0.684) 1.711 3.144 ( -0.199 -0.712 -0.524) 0.906 3.192 ( -1.507 -5.952 2.446) 6.609 3.295 ( 0.192 -1.888 0.635) 2.001 3.490 ( 0.052 8.188 0.463) 8.201 3.782 ( -2.605 14.100 -8.459) 16.648 3.976 ( -0.517 -2.350 0.705) 2.508 4.160 ( -1.672 -3.357 -0.516) 3.785 4.470 ( 0.729 -10.471 3.131) 10.954 4.474 ( 0.262 -4.990 0.457) 5.018 ======================= Grid point 85 (32/60) ======================= q-point: ( 0.17 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 4.111 8.562 2.866) 9.921 0.387 ( 3.004 7.784 6.645) 10.667 0.535 ( 4.129 5.077 -4.511) 7.949 0.586 ( 0.848 13.203 4.516) 13.979 0.708 ( 2.529 -0.407 -4.780) 5.423 0.862 ( 2.393 3.258 -1.500) 4.311 1.062 ( -0.664 -2.720 3.726) 4.661 1.125 ( -1.225 0.284 3.719) 3.926 1.253 ( 4.528 3.259 -7.898) 9.670 1.305 ( -1.443 1.913 0.285) 2.414 1.385 ( 1.413 1.061 -2.231) 2.846 1.417 ( 0.671 2.819 -2.244) 3.665 1.446 ( -0.788 4.266 1.096) 4.475 1.484 ( -0.646 6.098 0.706) 6.173 1.642 ( -3.078 1.692 3.843) 5.207 1.786 ( -0.129 0.111 0.120) 0.208 1.846 ( 0.136 2.307 -0.389) 2.343 1.903 ( -0.826 -0.638 0.417) 1.124 1.940 ( -0.753 -0.785 1.445) 1.808 2.002 ( 1.469 -0.980 -2.848) 3.351 2.295 ( -0.001 -1.586 -1.582) 2.240 2.413 ( -0.976 -3.168 2.893) 4.400 2.456 ( 0.277 -1.726 -0.314) 1.776 2.466 ( -0.025 -0.927 -0.764) 1.201 2.489 ( 0.816 -1.327 -0.160) 1.566 2.542 ( -2.532 1.115 2.176) 3.520 2.582 ( -1.196 -0.488 -0.667) 1.454 2.713 ( -0.336 -2.344 -0.969) 2.558 2.767 ( -1.209 -1.463 1.134) 2.211 2.829 ( -0.379 2.489 0.696) 2.612 2.911 ( -0.456 3.814 -1.821) 4.251 2.952 ( -0.290 2.002 -2.456) 3.181 3.010 ( -2.591 -1.528 -0.101) 3.010 3.120 ( -1.044 -1.204 1.406) 2.125 3.174 ( -0.009 -2.788 1.835) 3.338 3.298 ( 0.065 -2.374 0.284) 2.392 3.491 ( 0.042 7.827 0.257) 7.831 3.608 ( -9.001 16.212 -1.719) 18.623 4.023 ( 4.927 -2.025 -0.080) 5.328 4.193 ( 1.089 -2.711 3.840) 4.825 4.458 ( -1.943 -6.642 0.022) 6.921 4.502 ( 3.099 -8.806 -0.644) 9.358 ======================= Grid point 86 (33/60) ======================= q-point: ( 0.33 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 0.807 14.014 0.471) 14.045 0.476 ( 6.812 9.718 0.811) 11.895 0.631 ( 5.128 4.251 0.543) 6.683 0.668 ( 4.962 1.830 -5.622) 7.719 0.734 ( 0.005 1.766 -0.164) 1.774 0.909 ( 0.067 0.497 0.324) 0.597 1.002 ( -1.306 0.525 0.613) 1.536 1.152 ( 1.705 -1.985 1.287) 2.917 1.275 ( -1.380 2.714 1.451) 3.373 1.304 ( 0.748 1.173 -1.923) 2.373 1.401 ( -2.146 2.802 4.742) 5.911 1.412 ( -0.414 3.071 -0.116) 3.101 1.429 ( 0.637 4.903 -1.217) 5.092 1.480 ( -0.159 7.430 -0.411) 7.443 1.621 ( 0.973 1.155 -2.843) 3.219 1.788 ( 0.275 -0.151 -0.511) 0.600 1.837 ( -0.930 0.293 0.317) 1.026 1.897 ( 0.509 1.700 -0.480) 1.839 1.929 ( -0.521 0.293 1.072) 1.227 2.025 ( 0.856 -1.373 -1.821) 2.436 2.292 ( -0.320 -0.928 -1.509) 1.801 2.374 ( -2.630 -2.552 3.930) 5.374 2.462 ( 0.256 -0.970 -0.113) 1.009 2.473 ( 0.842 -0.154 0.123) 0.865 2.482 ( -1.034 0.120 -0.346) 1.097 2.523 ( -0.390 -1.489 0.776) 1.724 2.560 ( -0.704 -1.821 -1.369) 2.385 2.692 ( -1.350 -2.193 0.085) 2.576 2.750 ( -0.550 -1.782 0.034) 1.865 2.826 ( -0.023 2.452 0.164) 2.458 2.902 ( -0.319 2.694 -0.240) 2.723 2.922 ( -1.903 2.565 0.427) 3.222 2.943 ( -3.408 1.137 0.904) 3.705 3.138 ( 1.569 -1.374 -1.856) 2.792 3.182 ( 0.856 -3.262 0.772) 3.460 3.298 ( -0.088 -2.857 -0.119) 2.861 3.492 ( 0.113 7.315 -0.164) 7.318 3.506 ( -2.300 11.653 -1.165) 11.934 4.126 ( 4.941 -2.003 0.098) 5.333 4.189 ( -0.768 -3.591 4.352) 5.694 4.417 ( -1.999 -3.779 -1.231) 4.449 4.554 ( 1.750 -9.128 -0.353) 9.301 ======================= Grid point 87 (34/60) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 2.943 9.570 -4.597) 11.017 0.604 ( 5.430 13.574 -7.843) 16.591 0.656 ( -3.927 0.664 1.551) 4.274 0.700 ( 0.059 -1.183 0.785) 1.421 0.759 ( -0.392 1.471 -2.293) 2.752 0.844 ( -1.930 1.729 4.961) 5.597 1.063 ( 4.898 0.311 -8.106) 9.476 1.161 ( -0.796 -0.880 2.836) 3.075 1.248 ( -2.170 4.555 4.899) 7.032 1.290 ( -2.277 1.739 2.223) 3.626 1.349 ( -1.221 2.630 5.074) 5.844 1.402 ( -1.220 2.000 1.704) 2.897 1.441 ( 0.301 4.127 -0.723) 4.201 1.481 ( 0.520 7.027 -0.654) 7.076 1.654 ( 1.899 1.380 -5.749) 6.210 1.794 ( 0.297 0.049 -0.978) 1.023 1.826 ( -0.030 -0.522 0.386) 0.650 1.897 ( -0.613 2.437 0.673) 2.601 1.937 ( 1.215 0.295 -1.540) 1.984 2.035 ( 0.133 -1.443 -1.580) 2.144 2.277 ( -1.074 -0.635 0.330) 1.291 2.350 ( 0.776 -1.948 2.459) 3.232 2.464 ( -0.087 -0.237 0.209) 0.328 2.469 ( -0.351 -0.679 -0.475) 0.900 2.497 ( 1.073 0.058 0.329) 1.123 2.503 ( -0.728 -1.348 0.445) 1.595 2.546 ( -1.056 -2.287 0.305) 2.538 2.684 ( 0.548 -2.278 -0.722) 2.452 2.745 ( 0.088 -1.871 -0.295) 1.896 2.828 ( 0.227 2.577 -0.212) 2.596 2.896 ( -1.166 4.363 1.832) 4.873 2.898 ( -0.770 0.351 0.851) 1.200 2.904 ( 0.591 2.149 0.674) 2.329 3.149 ( -0.230 -0.562 -0.995) 1.166 3.205 ( 1.098 -5.075 -1.229) 5.336 3.297 ( -0.003 -2.977 -0.330) 2.996 3.490 ( -0.013 6.999 -0.518) 7.018 3.503 ( 1.435 9.333 -2.646) 9.807 4.158 ( -1.453 -3.251 4.445) 5.696 4.216 ( 3.458 -2.779 -1.329) 4.631 4.385 ( -1.455 -2.763 -0.963) 3.268 4.564 ( -0.612 -8.694 0.781) 8.750 ======================= Grid point 89 (35/60) ======================= q-point: (-0.33 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 1.999 4.714 -8.350) 9.795 0.536 ( -7.002 0.763 2.776) 7.570 0.589 ( -6.454 2.244 2.283) 7.205 0.672 ( -5.760 0.665 1.371) 5.958 0.758 ( 5.715 11.136 -10.463) 16.314 0.870 ( 1.576 4.077 -2.336) 4.956 1.089 ( -4.664 1.224 6.457) 8.059 1.155 ( -4.725 3.879 7.219) 9.460 1.180 ( 3.400 2.013 -4.805) 6.220 1.277 ( 0.866 1.281 0.887) 1.783 1.347 ( 0.123 0.433 2.633) 2.671 1.371 ( -1.665 0.662 2.429) 3.018 1.448 ( 0.607 4.846 -0.774) 4.944 1.491 ( 0.370 5.376 -0.275) 5.396 1.692 ( 2.197 1.692 -4.714) 5.470 1.799 ( 0.214 0.579 -1.057) 1.224 1.831 ( 0.243 0.238 0.519) 0.620 1.890 ( 0.073 0.908 0.368) 0.982 1.949 ( -0.234 0.389 -0.633) 0.779 2.029 ( -0.639 -1.476 -2.084) 2.632 2.267 ( 0.144 -1.590 0.536) 1.684 2.388 ( 2.030 -1.217 3.614) 4.320 2.458 ( -0.386 -1.051 0.114) 1.126 2.464 ( -0.277 -0.615 -0.392) 0.780 2.486 ( 0.236 -0.549 -0.733) 0.946 2.528 ( -0.411 -1.225 0.491) 1.382 2.538 ( 2.258 -0.375 0.151) 2.293 2.699 ( 0.670 -2.457 -0.346) 2.570 2.756 ( 1.040 -1.757 -0.340) 2.070 2.835 ( 0.586 2.974 -0.603) 3.090 2.879 ( -0.523 4.838 1.750) 5.171 2.902 ( 0.848 0.864 0.762) 1.431 2.937 ( 2.768 0.305 1.030) 2.970 3.141 ( -0.393 -0.487 -0.844) 1.051 3.216 ( 0.091 -5.223 -1.413) 5.411 3.297 ( -0.033 -2.827 -0.086) 2.828 3.490 ( -0.042 7.047 -0.185) 7.050 3.559 ( 4.448 9.549 -4.397) 11.415 4.107 ( -3.847 -2.788 1.499) 4.982 4.289 ( 4.286 -4.149 -0.583) 5.994 4.354 ( -1.944 -3.352 1.403) 4.121 4.537 ( -2.018 -7.640 0.653) 7.929 ======================= Grid point 90 (36/60) ======================= q-point: (-0.17 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( -7.503 3.685 5.089) 9.786 0.449 ( -6.680 1.869 8.559) 11.017 0.519 ( 0.746 0.850 -10.365) 10.427 0.562 ( -3.607 4.763 -5.118) 7.867 0.826 ( -1.787 10.309 0.224) 10.466 0.897 ( 0.916 7.836 -4.129) 8.905 0.963 ( -3.745 4.142 4.815) 7.373 1.097 ( -0.594 0.897 1.000) 1.469 1.244 ( 0.975 1.958 0.107) 2.190 1.299 ( 1.446 0.716 0.970) 1.883 1.343 ( 0.148 -0.938 0.839) 1.267 1.358 ( 0.297 -0.427 -0.727) 0.894 1.461 ( 0.621 5.335 -0.330) 5.382 1.495 ( 0.099 4.619 0.196) 4.625 1.731 ( 1.181 1.567 -1.571) 2.514 1.801 ( -0.011 1.173 -0.519) 1.282 1.830 ( -0.200 0.744 0.048) 0.772 1.900 ( 0.795 -1.300 0.558) 1.622 1.931 ( -1.094 1.319 1.485) 2.268 2.016 ( -0.706 -2.057 -3.136) 3.816 2.279 ( 0.896 -2.243 -0.074) 2.416 2.405 ( 0.299 -1.653 3.227) 3.638 2.452 ( -0.144 -1.557 0.058) 1.565 2.461 ( -0.154 -0.298 -0.880) 0.941 2.496 ( -0.006 -0.966 -0.454) 1.068 2.546 ( 2.131 0.360 1.229) 2.486 2.579 ( 1.702 -0.846 0.156) 1.906 2.708 ( 0.371 -2.515 -0.753) 2.651 2.776 ( 0.780 -1.611 0.732) 1.934 2.846 ( 0.194 3.471 0.014) 3.477 2.878 ( 0.721 5.108 0.028) 5.158 2.923 ( 1.130 0.225 -0.752) 1.376 3.001 ( 3.337 -0.926 1.027) 3.612 3.140 ( 0.278 -0.629 -0.856) 1.098 3.211 ( -0.568 -5.447 -0.145) 5.479 3.295 ( -0.132 -2.388 0.435) 2.431 3.489 ( 0.000 7.729 0.242) 7.733 3.680 ( 8.054 11.151 -6.383) 15.164 4.023 ( -4.236 -2.454 0.340) 4.907 4.275 ( -5.869 -4.913 -2.670) 8.107 4.397 ( 5.479 -7.079 4.780) 10.148 4.497 ( -1.866 -5.465 -0.164) 5.777 ======================= Grid point 91 (37/60) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -1.117 5.767 6.183) 8.529 0.559 ( 0.883 7.518 -5.493) 9.353 0.582 ( 2.435 10.018 -3.610) 10.923 0.676 ( 1.888 5.545 -7.347) 9.396 0.877 ( -0.891 0.272 2.675) 2.833 0.961 ( -2.939 5.996 3.551) 7.563 1.053 ( -3.625 8.507 7.346) 11.810 1.181 ( -2.905 -0.181 5.811) 6.499 1.296 ( 0.479 3.880 -2.142) 4.458 1.343 ( 4.204 1.046 -4.148) 5.998 1.357 ( 2.293 4.523 -3.389) 6.099 1.431 ( 1.781 3.771 -3.818) 5.654 1.559 ( -0.268 5.209 0.883) 5.290 1.625 ( 0.459 7.506 -0.465) 7.534 1.748 ( -2.545 2.210 3.910) 5.162 1.806 ( -1.499 0.718 1.998) 2.599 1.867 ( 1.636 1.171 -2.214) 2.992 1.893 ( 1.290 -0.227 -1.191) 1.771 1.924 ( -1.571 -1.111 0.089) 1.926 1.982 ( 0.234 0.338 -1.408) 1.467 2.272 ( 0.868 -0.230 -0.948) 1.306 2.365 ( -0.469 -2.226 1.894) 2.960 2.391 ( -0.502 -3.472 0.389) 3.529 2.440 ( -0.067 -1.654 -2.232) 2.779 2.481 ( -0.115 -0.549 0.044) 0.563 2.563 ( -0.393 -1.173 2.360) 2.665 2.603 ( 1.082 0.292 0.994) 1.498 2.661 ( 0.071 -2.784 -1.456) 3.142 2.744 ( 0.034 -2.424 0.458) 2.467 2.838 ( -0.994 -2.845 0.784) 3.114 2.950 ( 0.006 0.673 -0.700) 0.971 2.972 ( 1.228 0.417 -1.618) 2.073 3.044 ( -0.009 2.888 0.307) 2.904 3.099 ( -0.576 -3.730 1.015) 3.909 3.140 ( -0.009 0.273 -0.399) 0.484 3.261 ( 0.117 -1.201 0.703) 1.396 3.648 ( -0.055 7.500 1.022) 7.570 3.912 ( -0.494 -3.963 0.322) 4.006 3.951 ( -0.434 3.837 -4.730) 6.106 4.059 ( 1.549 -7.298 -0.373) 7.470 4.276 ( -1.397 -8.077 2.904) 8.696 4.379 ( 0.057 -4.663 -0.544) 4.695 ======================= Grid point 92 (38/60) ======================= q-point: ( 0.17 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 4.969 4.115 4.123) 7.656 0.606 ( 3.879 6.484 -6.924) 10.249 0.628 ( 2.045 11.626 -2.853) 12.144 0.741 ( 4.088 3.979 -7.250) 9.225 0.869 ( -2.239 6.823 4.685) 8.574 0.889 ( -0.813 5.625 3.742) 6.805 1.028 ( -1.128 0.458 5.122) 5.264 1.131 ( -1.117 0.891 4.143) 4.383 1.303 ( 0.512 0.987 -0.285) 1.147 1.366 ( -0.052 2.726 -0.846) 2.855 1.436 ( 3.107 5.295 -5.088) 7.973 1.464 ( 1.469 3.004 -3.294) 4.694 1.553 ( 0.125 6.292 -0.768) 6.340 1.634 ( 0.500 8.212 -0.964) 8.283 1.689 ( -3.028 2.990 4.814) 6.425 1.781 ( -1.024 -0.349 1.487) 1.839 1.874 ( -2.295 -0.205 -1.039) 2.528 1.897 ( 1.511 0.628 -1.074) 1.958 1.936 ( 1.815 0.578 0.250) 1.921 1.993 ( 0.581 0.079 -1.037) 1.191 2.282 ( 0.159 -0.023 -1.988) 1.994 2.358 ( -0.596 -2.483 2.806) 3.794 2.385 ( 0.206 -4.335 0.237) 4.347 2.441 ( 0.264 -1.452 -1.287) 1.958 2.479 ( -0.141 -0.708 0.099) 0.728 2.543 ( -1.345 -0.618 1.734) 2.280 2.585 ( -2.480 0.218 -0.505) 2.540 2.665 ( -0.046 -2.625 -0.832) 2.754 2.733 ( -1.076 -2.018 0.171) 2.293 2.821 ( -0.512 -3.108 1.018) 3.310 2.938 ( -1.272 0.286 -0.232) 1.324 2.986 ( 0.027 0.620 -1.744) 1.851 3.030 ( -0.997 2.042 0.211) 2.283 3.087 ( -0.355 -1.527 1.187) 1.966 3.148 ( 0.641 0.001 -0.235) 0.683 3.256 ( -0.573 -1.307 0.546) 1.528 3.641 ( -0.566 7.255 0.986) 7.344 3.827 ( -6.861 5.213 -2.522) 8.979 3.972 ( 4.288 -3.017 -1.261) 5.393 4.130 ( 0.930 -3.586 2.366) 4.396 4.245 ( 0.768 -11.974 0.290) 12.002 4.391 ( 0.521 -4.330 -0.029) 4.361 ======================= Grid point 93 (39/60) ======================= q-point: ( 0.33 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 6.814 0.521 2.656) 7.332 0.642 ( -0.163 15.091 1.258) 15.144 0.689 ( 3.281 1.961 -5.134) 6.401 0.806 ( 2.445 5.698 -2.425) 6.658 0.848 ( 0.850 11.117 -3.287) 11.623 0.882 ( -1.843 -1.744 3.045) 3.964 0.994 ( -0.466 -0.623 1.415) 1.615 1.148 ( 1.748 1.747 0.519) 2.525 1.315 ( 0.645 1.065 0.286) 1.278 1.355 ( -1.011 2.845 0.713) 3.102 1.466 ( 0.151 4.540 0.403) 4.561 1.471 ( -0.442 3.301 0.454) 3.361 1.552 ( -0.963 7.243 1.158) 7.398 1.645 ( -0.591 8.090 1.009) 8.174 1.658 ( 1.289 2.757 -2.578) 3.988 1.773 ( 0.190 -1.241 -0.743) 1.459 1.832 ( -1.669 -0.001 -0.760) 1.834 1.924 ( 1.056 0.457 0.055) 1.152 1.963 ( 0.785 3.046 0.153) 3.149 2.001 ( 0.408 -0.826 -0.972) 1.339 2.282 ( -0.120 -0.210 -1.803) 1.819 2.333 ( -1.772 -1.631 3.854) 4.544 2.403 ( 1.354 -4.718 -0.607) 4.946 2.446 ( -0.071 -1.933 -0.228) 1.948 2.475 ( -0.055 -0.578 -0.225) 0.622 2.518 ( -1.325 0.137 0.433) 1.401 2.538 ( -1.723 -0.489 -0.934) 2.020 2.652 ( -1.004 -2.206 -0.169) 2.430 2.714 ( -0.777 -1.932 -0.418) 2.124 2.818 ( 0.031 -2.804 0.585) 2.865 2.909 ( -1.342 -0.015 0.264) 1.368 2.972 ( -1.087 3.220 -0.240) 3.407 3.016 ( -0.558 1.784 0.492) 1.933 3.090 ( 0.561 -2.138 0.003) 2.210 3.159 ( 0.430 0.249 -0.082) 0.504 3.243 ( -0.600 -1.744 0.477) 1.905 3.631 ( -0.410 6.980 0.781) 7.036 3.718 ( -3.887 8.298 -2.144) 9.410 4.062 ( 4.214 -5.203 -1.834) 6.942 4.104 ( -1.738 -4.368 4.256) 6.342 4.298 ( 3.231 -10.437 -1.032) 10.975 4.387 ( -1.049 -4.748 0.102) 4.864 ======================= Grid point 94 (40/60) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.065 10.254 3.312) 10.776 0.641 ( -0.898 1.466 0.962) 1.970 0.701 ( -1.492 1.122 -0.603) 1.962 0.774 ( -5.101 1.322 5.720) 7.777 0.886 ( 3.167 10.795 -7.685) 13.624 0.896 ( 3.789 5.249 -4.084) 7.654 1.036 ( 3.810 -1.633 -5.759) 7.095 1.169 ( 0.314 1.564 -0.130) 1.600 1.316 ( -0.673 2.630 2.632) 3.781 1.340 ( -0.295 1.079 0.052) 1.120 1.435 ( -3.249 6.557 6.584) 9.844 1.450 ( -2.032 3.419 3.417) 5.243 1.534 ( -0.344 5.552 0.696) 5.606 1.636 ( -0.220 7.513 1.235) 7.617 1.694 ( 1.938 2.683 -5.052) 6.039 1.782 ( 0.722 -1.322 -1.585) 2.186 1.823 ( 0.572 0.929 -2.053) 2.325 1.926 ( -0.858 0.302 1.321) 1.604 1.974 ( 0.514 3.175 -0.600) 3.272 2.009 ( 0.242 -0.914 -1.110) 1.458 2.265 ( -1.555 -0.383 1.012) 1.895 2.324 ( 1.458 -0.891 1.533) 2.296 2.416 ( -0.639 -4.504 -0.065) 4.549 2.442 ( 0.316 -1.792 -0.219) 1.832 2.481 ( 0.031 -0.944 -1.061) 1.420 2.502 ( 0.457 0.502 0.607) 0.911 2.519 ( -0.662 -0.757 -0.553) 1.148 2.642 ( 0.168 -2.133 -0.378) 2.172 2.706 ( 0.001 -2.117 -0.579) 2.195 2.820 ( 0.292 -2.434 0.216) 2.461 2.896 ( 0.035 0.111 0.413) 0.429 2.957 ( -0.394 3.687 0.336) 3.723 3.005 ( -0.475 3.373 1.235) 3.623 3.101 ( 0.465 -3.553 -0.791) 3.669 3.162 ( -0.118 0.386 0.169) 0.437 3.237 ( -0.001 -2.122 0.421) 2.164 3.627 ( 0.048 6.989 0.571) 7.012 3.683 ( 0.243 7.822 -2.094) 8.101 4.074 ( -1.360 -5.524 2.249) 6.117 4.128 ( 2.598 -6.093 -1.486) 6.788 4.343 ( -3.185 -3.397 0.324) 4.668 4.356 ( 2.225 -9.713 0.008) 9.965 ======================= Grid point 96 (41/60) ======================= q-point: (-0.33 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -6.117 2.322 3.230) 7.297 0.609 ( -1.591 8.057 -1.429) 8.336 0.654 ( -4.785 4.753 1.442) 6.896 0.689 ( -2.185 1.921 1.863) 3.455 0.938 ( 1.015 3.309 -3.677) 5.050 0.964 ( 2.544 7.126 -6.286) 9.837 1.103 ( 2.722 2.831 -4.599) 6.048 1.181 ( 1.907 1.079 -2.508) 3.330 1.313 ( -2.844 5.283 2.931) 6.678 1.318 ( 0.076 1.717 2.711) 3.210 1.363 ( -2.832 3.995 5.496) 7.361 1.403 ( -2.404 3.764 4.655) 6.450 1.539 ( 0.701 4.972 -0.227) 5.026 1.626 ( -0.679 7.086 0.987) 7.187 1.734 ( 2.194 2.448 -3.774) 5.005 1.807 ( 1.789 -0.224 -1.947) 2.654 1.835 ( 0.426 1.257 -1.307) 1.863 1.900 ( -1.688 0.207 1.297) 2.138 1.975 ( -0.565 1.206 -0.428) 1.399 2.006 ( -0.558 -0.154 -1.164) 1.300 2.245 ( -0.294 -0.499 1.348) 1.467 2.365 ( 1.742 -1.250 1.322) 2.519 2.401 ( -0.227 -3.963 -0.436) 3.993 2.446 ( -0.198 -1.482 -0.340) 1.533 2.480 ( 0.306 -0.404 -0.766) 0.919 2.512 ( 0.289 -0.727 0.543) 0.952 2.531 ( 1.986 -0.235 -0.321) 2.025 2.652 ( 0.550 -2.429 -0.049) 2.491 2.715 ( 0.954 -2.428 -0.516) 2.659 2.830 ( 0.768 -2.349 -0.264) 2.485 2.911 ( 1.409 0.283 0.219) 1.454 2.953 ( -0.180 2.463 0.977) 2.656 3.005 ( 0.584 4.501 0.771) 4.604 3.105 ( -0.005 -3.621 -0.655) 3.679 3.157 ( -0.382 -0.020 0.082) 0.391 3.242 ( 0.472 -1.981 0.513) 2.100 3.632 ( 0.465 7.262 0.574) 7.299 3.726 ( 4.125 6.585 -2.397) 8.132 4.034 ( -3.037 -4.734 0.823) 5.685 4.182 ( 3.261 -6.703 -0.986) 7.519 4.254 ( -5.479 -8.052 1.190) 9.812 4.392 ( 1.042 -5.034 -0.122) 5.142 ======================= Grid point 97 (42/60) ======================= q-point: (-0.17 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -4.560 5.170 5.217) 8.645 0.568 ( -2.089 6.719 -1.830) 7.270 0.572 ( -1.948 6.125 -2.899) 7.051 0.669 ( -0.512 6.337 -3.522) 7.268 0.915 ( -2.536 0.880 0.824) 2.808 0.983 ( -0.191 1.913 -1.050) 2.191 1.143 ( -1.301 10.680 -0.077) 10.760 1.209 ( -1.533 6.431 1.516) 6.783 1.250 ( 2.237 3.460 -0.809) 4.199 1.312 ( -0.964 -0.089 2.687) 2.856 1.343 ( -0.478 -0.094 0.922) 1.043 1.393 ( 1.789 5.216 -1.295) 5.664 1.554 ( 0.659 4.856 0.312) 4.910 1.619 ( 0.017 7.018 0.284) 7.024 1.768 ( 0.737 2.067 -0.621) 2.281 1.833 ( -0.623 0.019 1.626) 1.742 1.839 ( 1.054 2.381 -2.242) 3.436 1.875 ( -0.189 -0.736 -0.154) 0.776 1.955 ( -1.374 -0.279 -0.366) 1.449 1.990 ( -0.888 0.338 -1.257) 1.575 2.253 ( 0.916 -0.472 0.433) 1.118 2.373 ( -0.258 -1.991 1.261) 2.371 2.401 ( -0.411 -2.933 -0.054) 2.962 2.442 ( -0.085 -1.725 -1.866) 2.543 2.484 ( -0.091 -0.649 -0.230) 0.695 2.542 ( 2.351 -0.796 2.106) 3.255 2.569 ( 1.831 -0.399 -0.044) 1.875 2.659 ( 0.226 -2.522 -0.309) 2.551 2.735 ( 0.863 -2.562 0.129) 2.706 2.845 ( 0.414 -2.593 -0.305) 2.644 2.942 ( 1.589 0.798 -0.784) 1.943 2.949 ( 0.003 1.168 0.759) 1.393 3.027 ( 1.427 3.822 0.356) 4.095 3.104 ( -0.096 -3.762 -0.029) 3.763 3.147 ( -0.558 -0.090 -0.175) 0.592 3.253 ( 0.575 -1.491 0.696) 1.743 3.642 ( 0.504 7.508 0.831) 7.570 3.837 ( 7.151 4.333 -3.233) 8.965 3.963 ( -3.762 -3.299 -0.166) 5.006 4.141 ( -6.071 -9.070 1.247) 10.985 4.250 ( 3.324 -7.068 0.122) 7.812 4.394 ( -0.749 -4.529 -0.232) 4.597 ======================= Grid point 98 (43/60) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -1.406 2.671 3.853) 4.895 0.630 ( 1.805 2.684 -6.013) 6.827 0.792 ( -0.238 6.070 -2.167) 6.450 0.833 ( 1.527 9.505 -2.597) 9.971 0.864 ( 1.174 2.581 -0.190) 2.842 1.028 ( -0.112 4.251 1.305) 4.448 1.147 ( -3.220 -1.571 6.515) 7.436 1.242 ( -1.887 3.571 1.001) 4.161 1.315 ( -0.667 1.054 1.498) 1.949 1.396 ( -0.020 6.860 0.905) 6.919 1.489 ( 1.848 4.069 -3.928) 5.950 1.534 ( 2.645 8.520 -4.238) 9.877 1.663 ( -0.088 5.198 1.510) 5.414 1.747 ( 0.618 4.422 -0.793) 4.535 1.784 ( -1.681 1.591 2.536) 3.434 1.818 ( -0.559 0.188 2.874) 2.934 1.866 ( 0.962 0.163 -1.888) 2.125 1.905 ( -0.987 -0.616 -0.941) 1.497 1.933 ( 0.909 3.668 -2.025) 4.287 1.993 ( -0.255 0.420 -0.078) 0.497 2.266 ( 0.330 -1.010 0.117) 1.070 2.307 ( 0.233 -3.971 0.089) 3.979 2.350 ( -1.350 -0.484 1.138) 1.831 2.407 ( 0.259 -1.508 -2.298) 2.761 2.459 ( -0.109 -1.686 0.187) 1.700 2.542 ( -0.001 -1.019 1.773) 2.045 2.590 ( 1.563 -1.567 0.776) 2.345 2.610 ( -0.409 -2.540 -1.158) 2.822 2.694 ( 0.328 -2.754 -0.276) 2.787 2.761 ( -1.412 -4.777 1.283) 5.143 2.941 ( 0.153 -1.446 -0.797) 1.658 2.967 ( 0.480 -0.088 -0.312) 0.579 3.008 ( -0.225 -3.585 0.443) 3.619 3.138 ( -0.908 1.851 0.606) 2.149 3.153 ( 0.790 2.961 -0.571) 3.117 3.261 ( 0.233 1.280 0.189) 1.315 3.761 ( -0.206 3.681 1.349) 3.926 3.823 ( -0.242 -5.154 0.174) 5.162 3.885 ( -0.819 -7.860 0.563) 7.923 3.987 ( 2.541 -0.434 -3.163) 4.080 4.170 ( -1.525 -3.520 1.923) 4.291 4.309 ( 0.058 -2.798 -0.950) 2.956 ======================= Grid point 99 (44/60) ======================= q-point: ( 0.17 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 2.608 2.078 3.206) 4.626 0.670 ( 2.352 2.303 -6.047) 6.885 0.792 ( 0.599 0.284 -2.698) 2.778 0.863 ( 2.478 4.484 -0.526) 5.151 0.914 ( 2.416 11.452 -3.149) 12.120 1.027 ( -0.552 4.800 1.998) 5.229 1.080 ( -3.756 1.699 6.296) 7.525 1.207 ( -0.688 5.693 3.237) 6.585 1.306 ( 0.009 0.172 0.829) 0.847 1.408 ( 0.513 3.241 -1.746) 3.717 1.510 ( 0.775 2.876 -2.824) 4.105 1.575 ( 0.874 7.081 -1.736) 7.343 1.666 ( 0.969 4.508 -1.433) 4.829 1.738 ( -2.844 3.054 3.427) 5.401 1.754 ( 0.133 1.978 -0.891) 2.174 1.795 ( -1.869 2.364 2.884) 4.171 1.878 ( -0.222 1.698 -1.936) 2.585 1.903 ( 1.061 -0.039 -0.749) 1.300 1.961 ( 1.788 1.830 -1.070) 2.773 2.001 ( 0.867 0.471 0.197) 1.006 2.270 ( 0.385 -2.482 -1.399) 2.875 2.309 ( -0.198 -2.349 0.383) 2.388 2.327 ( -0.895 -0.986 2.017) 2.417 2.414 ( 0.337 -1.171 -1.064) 1.618 2.456 ( -0.199 -1.703 -0.041) 1.715 2.533 ( -0.718 -0.405 1.457) 1.674 2.575 ( -2.322 -1.348 -1.193) 2.937 2.616 ( 0.196 -2.502 -0.325) 2.531 2.691 ( -0.625 -2.360 -0.779) 2.563 2.743 ( -0.204 -4.558 1.954) 4.963 2.935 ( -0.878 -0.521 -0.084) 1.025 2.975 ( 0.398 -1.028 -1.126) 1.576 3.001 ( -0.395 -3.184 0.864) 3.323 3.122 ( -0.699 2.461 0.198) 2.566 3.166 ( 0.624 2.354 -0.089) 2.437 3.259 ( -0.457 1.293 0.130) 1.377 3.752 ( -0.557 3.723 1.353) 4.000 3.815 ( -0.997 -4.514 -0.186) 4.627 3.900 ( 2.337 -5.126 -0.097) 5.635 4.041 ( 2.828 -5.030 -3.904) 6.967 4.103 ( -4.359 -2.210 3.449) 5.982 4.329 ( 1.342 -2.396 -0.508) 2.792 ======================= Grid point 100 (45/60) ======================= q-point: ( 0.33 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 3.724 -0.041 1.535) 4.028 0.718 ( 2.119 0.899 -4.178) 4.770 0.797 ( -0.651 -3.087 -0.475) 3.191 0.920 ( 1.196 11.023 -0.483) 11.098 0.938 ( 1.498 8.352 1.519) 8.620 1.011 ( -0.970 2.856 2.637) 4.007 1.028 ( -0.031 5.009 -1.312) 5.179 1.211 ( 0.459 3.747 -0.493) 3.807 1.318 ( 1.069 -0.221 -0.023) 1.092 1.404 ( -1.074 3.163 0.384) 3.363 1.522 ( 0.220 2.528 -0.564) 2.599 1.573 ( -0.331 5.587 0.346) 5.608 1.679 ( -2.283 5.047 2.873) 6.240 1.704 ( 1.733 2.360 -2.574) 3.899 1.751 ( -1.894 2.477 1.030) 3.284 1.757 ( -0.227 -0.002 -0.218) 0.315 1.871 ( -0.117 4.160 -2.090) 4.657 1.925 ( 0.737 -0.298 0.226) 0.827 1.989 ( 0.997 0.151 -0.107) 1.014 2.021 ( 1.012 2.055 -0.059) 2.291 2.276 ( 0.011 -1.446 -1.674) 2.212 2.306 ( -0.502 -2.452 2.251) 3.366 2.316 ( 0.353 -1.911 0.745) 2.081 2.411 ( -0.626 -1.574 -0.266) 1.714 2.458 ( 0.493 -1.038 -0.801) 1.401 2.517 ( -0.925 -0.176 0.415) 1.029 2.533 ( -1.554 -0.253 -0.794) 1.763 2.610 ( -0.548 -2.096 0.062) 2.167 2.675 ( -0.821 -2.082 -0.889) 2.409 2.749 ( 0.564 -4.034 0.796) 4.150 2.915 ( -0.929 0.456 0.247) 1.064 2.979 ( -0.193 -1.906 -0.255) 1.933 2.996 ( 0.029 -2.286 0.325) 2.309 3.112 ( -0.310 3.113 -0.184) 3.134 3.176 ( 0.382 1.616 0.254) 1.680 3.247 ( -0.674 1.446 0.512) 1.675 3.743 ( -0.346 4.048 1.108) 4.211 3.787 ( -1.584 -1.252 -0.621) 2.112 3.945 ( 1.587 -5.735 -0.799) 6.004 4.025 ( -2.442 -4.638 1.731) 5.520 4.107 ( 3.172 -6.390 -0.975) 7.201 4.346 ( 0.291 -1.105 -0.317) 1.185 ======================= Grid point 101 (46/60) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 1.566 -1.407 -0.630) 2.198 0.706 ( -3.525 -0.286 1.694) 3.921 0.783 ( -0.628 0.536 0.180) 0.845 0.887 ( -2.417 12.666 4.891) 13.791 0.976 ( 0.672 3.337 -0.572) 3.451 1.038 ( 2.942 3.219 -3.730) 5.738 1.058 ( 2.819 4.242 -4.374) 6.713 1.218 ( 0.423 2.261 -1.761) 2.897 1.334 ( 0.278 -0.651 -0.581) 0.915 1.378 ( -0.845 5.113 1.825) 5.494 1.504 ( -2.168 2.513 2.860) 4.381 1.567 ( -0.725 6.205 1.924) 6.537 1.644 ( -0.912 4.948 2.447) 5.595 1.728 ( -0.235 2.528 1.273) 2.841 1.741 ( 1.653 1.743 -3.830) 4.521 1.760 ( 0.848 -0.235 -1.697) 1.911 1.878 ( 0.737 4.270 -3.102) 5.329 1.923 ( -0.884 -0.583 1.738) 2.035 1.999 ( 0.002 0.334 0.049) 0.338 2.031 ( 0.060 2.072 0.009) 2.073 2.262 ( -1.437 -0.749 1.057) 1.935 2.309 ( 1.301 -0.844 1.277) 2.009 2.326 ( 0.056 -3.830 -0.325) 3.844 2.404 ( 0.172 -2.082 -0.381) 2.124 2.465 ( 0.105 -0.608 -1.968) 2.062 2.507 ( -0.900 -0.319 0.400) 1.035 2.515 ( 0.427 0.562 0.096) 0.712 2.603 ( -0.030 -1.886 0.162) 1.893 2.664 ( -0.257 -2.179 -0.663) 2.292 2.761 ( 0.683 -3.566 -0.277) 3.642 2.907 ( 0.149 0.835 0.214) 0.875 2.969 ( -0.669 -1.772 0.840) 2.072 3.002 ( 0.395 -2.351 -0.424) 2.421 3.111 ( 0.189 3.562 -0.454) 3.596 3.179 ( -0.155 1.240 0.476) 1.337 3.237 ( -0.248 1.506 0.962) 1.805 3.741 ( 0.132 3.864 0.822) 3.953 3.767 ( -0.274 0.681 -0.117) 0.743 3.956 ( -0.221 -5.581 -0.546) 5.612 4.008 ( 0.474 -6.383 0.535) 6.423 4.145 ( 0.103 -7.740 -0.436) 7.753 4.345 ( -0.036 0.056 -0.302) 0.309 ======================= Grid point 103 (47/60) ======================= q-point: (-0.33 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -1.912 2.570 0.817) 3.306 0.630 ( -3.352 -1.458 -1.004) 3.791 0.764 ( -0.876 4.723 0.625) 4.844 0.843 ( -1.908 11.273 3.386) 11.924 0.962 ( -2.497 -0.704 -0.926) 2.755 1.059 ( -0.055 4.901 -1.507) 5.128 1.145 ( 5.000 1.475 -6.004) 7.952 1.225 ( -0.057 -0.604 1.400) 1.525 1.333 ( -0.161 0.282 -1.052) 1.101 1.385 ( 1.511 7.976 -1.635) 8.281 1.462 ( -1.571 3.145 2.982) 4.610 1.534 ( -2.589 8.404 5.081) 10.156 1.644 ( 0.645 5.361 0.391) 5.414 1.723 ( -0.086 3.003 1.310) 3.277 1.773 ( 1.705 1.418 -3.155) 3.856 1.792 ( 1.790 -0.656 -1.005) 2.155 1.887 ( -0.651 2.621 -1.222) 2.965 1.904 ( -0.174 0.774 -0.151) 0.807 1.983 ( -1.764 0.925 0.553) 2.067 2.026 ( -0.548 1.056 -0.373) 1.247 2.241 ( -0.372 -0.525 1.129) 1.300 2.319 ( -0.561 -3.578 -0.214) 3.629 2.344 ( 1.875 -1.523 0.298) 2.434 2.414 ( 0.442 -1.706 -0.332) 1.794 2.465 ( -0.264 -1.064 -1.215) 1.637 2.494 ( 0.219 -1.088 0.728) 1.327 2.534 ( 1.221 0.526 -0.099) 1.333 2.607 ( 0.325 -2.198 0.249) 2.236 2.667 ( 0.521 -2.561 -0.238) 2.625 2.774 ( 0.635 -3.384 -0.825) 3.541 2.920 ( 1.120 0.498 -0.047) 1.226 2.956 ( -0.568 -1.293 0.978) 1.718 3.008 ( 0.195 -2.772 -0.246) 2.789 3.119 ( 0.708 3.837 -0.718) 3.967 3.170 ( -0.677 1.036 0.662) 1.404 3.239 ( 0.430 1.428 0.985) 1.788 3.749 ( 0.595 4.008 0.626) 4.100 3.781 ( 1.757 -0.732 -0.114) 1.907 3.942 ( -1.183 -4.172 -0.577) 4.375 4.018 ( -0.858 -9.624 1.709) 9.812 4.124 ( -0.547 -3.652 -1.558) 4.008 4.345 ( -0.243 -1.250 -0.286) 1.305 ======================= Grid point 104 (48/60) ======================= q-point: (-0.17 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -4.443 2.479 4.270) 6.642 0.606 ( 0.453 1.639 -5.723) 5.970 0.770 ( 1.701 8.841 -2.036) 9.230 0.818 ( -0.689 10.490 0.670) 10.534 0.898 ( -3.379 -2.255 0.780) 4.137 1.043 ( -1.235 4.623 0.641) 4.828 1.201 ( -2.013 -2.512 4.844) 5.816 1.232 ( 2.992 0.170 -5.472) 6.238 1.324 ( -0.605 1.348 0.537) 1.572 1.428 ( -0.308 5.992 0.985) 6.080 1.439 ( 0.981 9.821 -1.425) 9.972 1.500 ( 0.325 7.535 0.597) 7.566 1.658 ( 0.610 5.625 1.160) 5.775 1.731 ( 0.842 4.357 0.049) 4.437 1.799 ( 0.347 1.029 -0.258) 1.116 1.814 ( 0.790 -1.647 0.801) 1.995 1.863 ( -0.924 0.658 0.486) 1.234 1.916 ( 0.866 2.899 -3.510) 4.634 1.940 ( -2.314 0.835 0.784) 2.581 2.009 ( -1.134 0.785 -0.410) 1.439 2.250 ( 1.055 -0.365 0.409) 1.189 2.309 ( -0.409 -4.168 0.222) 4.194 2.366 ( 0.119 -1.190 -0.112) 1.202 2.409 ( -0.582 -1.173 -1.385) 1.906 2.460 ( -0.031 -1.857 -0.008) 1.858 2.521 ( 2.017 -1.430 1.560) 2.924 2.558 ( 1.310 -0.605 -0.056) 1.444 2.612 ( 0.130 -2.398 0.071) 2.403 2.682 ( 0.859 -2.922 0.082) 3.047 2.780 ( -0.270 -4.006 -0.362) 4.031 2.938 ( 0.295 -1.286 -0.586) 1.444 2.954 ( 0.636 0.221 0.658) 0.941 3.010 ( 0.005 -3.289 0.075) 3.290 3.136 ( 0.919 3.916 -0.807) 4.103 3.155 ( -0.864 0.880 0.729) 1.433 3.251 ( 0.706 1.365 0.578) 1.642 3.759 ( 0.354 4.078 1.012) 4.217 3.819 ( 1.393 -4.784 -0.424) 5.000 3.914 ( -1.667 -4.699 -1.220) 5.132 3.972 ( -1.843 -4.783 1.656) 5.387 4.153 ( 2.370 -3.113 -0.757) 3.985 4.329 ( -1.382 -2.626 -0.500) 3.009 ======================= Grid point 105 (49/60) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -0.589 0.882 0.794) 1.325 0.658 ( 0.698 -1.011 -1.021) 1.597 0.820 ( -0.897 1.189 0.141) 1.496 0.920 ( -0.020 6.025 -0.111) 6.026 1.088 ( -1.644 1.585 -0.214) 2.294 1.106 ( 4.505 9.288 -3.792) 10.998 1.120 ( -1.211 1.709 5.646) 6.023 1.246 ( -0.049 -0.146 -3.873) 3.876 1.341 ( -1.168 1.178 2.205) 2.760 1.513 ( 0.987 2.668 -2.437) 3.746 1.594 ( -1.284 7.279 1.869) 7.624 1.670 ( 1.804 3.721 -2.783) 4.985 1.712 ( -1.105 0.621 2.634) 2.923 1.772 ( -0.293 -1.344 -0.835) 1.610 1.821 ( 0.097 2.221 2.859) 3.622 1.842 ( 0.108 3.442 0.520) 3.482 1.897 ( -0.494 1.394 0.328) 1.515 1.909 ( 1.121 2.021 -2.739) 3.584 1.993 ( -0.585 -0.355 0.197) 0.712 2.008 ( -0.100 3.408 -0.685) 3.478 2.217 ( -0.843 -3.615 0.798) 3.797 2.242 ( 1.053 -2.644 -0.693) 2.929 2.351 ( -0.469 0.258 -0.504) 0.735 2.397 ( -0.070 0.636 -0.950) 1.145 2.421 ( -0.009 -2.132 0.340) 2.159 2.515 ( 0.711 -2.135 0.839) 2.402 2.554 ( 0.789 -1.801 0.746) 2.103 2.567 ( -0.390 -1.780 -0.483) 1.885 2.640 ( 0.676 -2.956 0.255) 3.043 2.669 ( -1.529 -4.351 0.386) 4.629 2.909 ( 0.081 -1.493 -0.249) 1.516 2.940 ( 0.033 -2.364 -0.032) 2.364 2.992 ( -0.058 1.525 0.042) 1.527 3.124 ( -0.106 -1.664 0.225) 1.682 3.234 ( 0.241 3.780 -0.466) 3.816 3.296 ( 0.001 1.774 0.313) 1.802 3.706 ( 0.072 -5.625 0.694) 5.668 3.726 ( -0.354 -4.722 0.048) 4.736 3.870 ( -0.082 3.336 1.049) 3.498 3.977 ( 1.103 -0.423 -2.541) 2.802 4.129 ( -0.983 -0.887 1.559) 2.045 4.257 ( 0.183 -2.929 -0.711) 3.020 ======================= Grid point 106 (50/60) ======================= q-point: ( 0.17 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 2.205 1.611 1.052) 2.927 0.679 ( 1.492 -2.011 -1.467) 2.902 0.799 ( -1.133 2.741 0.465) 3.003 0.939 ( 2.304 3.860 -1.763) 4.828 1.064 ( -1.105 -0.779 2.102) 2.500 1.099 ( -0.701 3.183 2.698) 4.231 1.187 ( 2.695 11.467 -3.694) 12.345 1.234 ( -0.777 -0.743 -1.788) 2.087 1.317 ( -0.958 0.660 1.873) 2.205 1.519 ( -0.166 5.410 -0.453) 5.431 1.574 ( -0.626 4.738 -0.728) 4.835 1.681 ( -1.852 1.197 1.808) 2.852 1.706 ( 1.954 2.930 -2.770) 4.480 1.763 ( -0.558 -0.882 -0.011) 1.044 1.797 ( -1.904 3.128 2.586) 4.483 1.838 ( -1.834 2.131 0.932) 2.962 1.887 ( 0.665 -0.387 -0.192) 0.792 1.942 ( 1.267 2.661 -2.255) 3.711 1.992 ( -0.000 -0.019 0.610) 0.610 2.014 ( 1.203 1.827 -0.129) 2.191 2.205 ( -0.205 -3.141 -0.150) 3.151 2.264 ( 0.950 -2.524 0.231) 2.707 2.333 ( -1.188 0.850 0.006) 1.461 2.402 ( -0.175 -0.525 -0.582) 0.803 2.421 ( 0.693 -1.189 -0.026) 1.377 2.516 ( -0.418 -1.740 0.503) 1.859 2.551 ( -0.942 -0.558 -0.737) 1.320 2.570 ( 0.386 -2.182 0.132) 2.220 2.645 ( -0.404 -2.369 -1.076) 2.633 2.657 ( 0.610 -4.198 2.068) 4.719 2.910 ( -0.023 -1.553 -0.201) 1.566 2.940 ( -0.061 -2.170 0.017) 2.171 2.992 ( 0.037 1.718 0.114) 1.722 3.128 ( 0.413 -1.168 0.187) 1.253 3.234 ( -0.206 3.596 -0.456) 3.631 3.289 ( -0.646 1.499 0.334) 1.666 3.707 ( 0.042 -5.170 0.119) 5.172 3.728 ( 0.288 -5.290 0.765) 5.352 3.875 ( 0.684 2.368 0.906) 2.626 3.984 ( -0.545 -1.738 -3.094) 3.591 4.093 ( -1.947 0.980 2.023) 2.974 4.282 ( 1.859 -2.890 -0.567) 3.483 ======================= Grid point 107 (51/60) ======================= q-point: ( 0.33 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 2.313 1.580 0.348) 2.823 0.706 ( 0.834 -2.069 -0.523) 2.292 0.788 ( 0.124 2.520 -1.352) 2.863 1.000 ( 3.439 1.977 -1.615) 4.283 1.041 ( -1.018 -0.594 3.243) 3.451 1.093 ( -0.075 1.997 -0.181) 2.006 1.173 ( -2.543 8.992 4.074) 10.194 1.241 ( 0.390 2.822 -4.586) 5.398 1.317 ( 0.783 0.285 -0.300) 0.886 1.513 ( -0.302 6.886 0.290) 6.899 1.568 ( -0.375 2.223 -0.256) 2.268 1.652 ( -0.785 2.208 -0.303) 2.363 1.732 ( -1.134 1.759 2.177) 3.020 1.749 ( 0.904 1.893 -2.674) 3.398 1.772 ( -0.617 1.818 -0.080) 1.922 1.792 ( -2.082 1.610 1.043) 2.832 1.899 ( 0.348 -0.759 0.682) 1.078 1.956 ( 0.071 2.226 -2.345) 3.234 1.993 ( 0.468 -0.012 0.986) 1.092 2.043 ( 1.297 0.099 0.027) 1.301 2.206 ( 0.164 -3.262 -0.211) 3.273 2.278 ( 0.563 -1.343 1.161) 1.862 2.315 ( -0.563 0.509 0.372) 0.845 2.383 ( -1.321 -1.744 -0.490) 2.242 2.450 ( 1.677 0.782 -0.776) 2.007 2.508 ( -0.072 -0.679 -0.245) 0.725 2.533 ( -1.022 0.280 0.078) 1.062 2.573 ( -0.043 -1.784 0.405) 1.830 2.635 ( -0.600 -2.092 -1.029) 2.407 2.673 ( 0.886 -3.685 0.693) 3.853 2.908 ( -0.184 -1.047 -0.143) 1.072 2.938 ( -0.103 -1.790 0.230) 1.808 2.993 ( 0.074 1.933 0.137) 1.939 3.138 ( 0.604 -0.543 -0.024) 0.812 3.227 ( -0.395 3.221 0.012) 3.245 3.275 ( -0.674 1.255 0.383) 1.475 3.707 ( -0.144 -5.244 -0.605) 5.280 3.729 ( -0.027 -5.211 1.328) 5.378 3.893 ( 0.944 0.429 0.638) 1.217 3.956 ( -1.857 -2.124 -1.149) 3.046 4.076 ( 0.105 1.957 0.330) 1.988 4.314 ( 1.303 -2.562 -0.413) 2.904 ======================= Grid point 108 (52/60) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 1.125 0.737 -1.337) 1.896 0.698 ( -1.629 -0.366 1.747) 2.416 0.801 ( 1.058 1.764 -3.049) 3.678 1.007 ( -1.782 0.378 3.098) 3.594 1.059 ( 0.173 1.120 -0.140) 1.142 1.103 ( 2.260 3.230 -2.580) 4.711 1.136 ( -0.694 4.988 4.682) 6.877 1.235 ( -1.063 3.300 -2.076) 4.041 1.332 ( 0.766 0.420 -1.346) 1.605 1.516 ( 0.504 6.675 -0.789) 6.741 1.547 ( -1.445 2.701 2.169) 3.753 1.655 ( 1.010 2.255 -1.825) 3.072 1.698 ( -1.699 1.999 3.357) 4.261 1.758 ( -0.562 0.641 0.272) 0.895 1.776 ( 1.266 2.168 -2.542) 3.573 1.784 ( 1.148 2.340 -1.473) 2.994 1.902 ( -0.107 -0.721 1.183) 1.390 1.948 ( -0.571 1.604 -1.035) 1.993 2.007 ( 0.677 -0.082 -0.413) 0.797 2.054 ( -0.211 0.168 0.456) 0.529 2.206 ( -0.236 -3.182 0.135) 3.193 2.290 ( 0.499 -1.152 1.935) 2.306 2.307 ( -0.207 0.472 -0.263) 0.579 2.365 ( -0.181 -1.960 -0.040) 1.968 2.466 ( -0.062 0.808 -1.826) 1.998 2.506 ( -1.672 0.274 0.865) 1.902 2.524 ( 1.375 0.463 -0.216) 1.467 2.571 ( -0.054 -1.452 0.633) 1.585 2.625 ( -0.419 -1.880 -0.744) 2.065 2.690 ( 0.890 -3.662 -0.656) 3.825 2.906 ( 0.072 -0.781 -0.209) 0.812 2.936 ( -0.162 -1.402 0.511) 1.501 2.995 ( 0.085 1.917 0.051) 1.919 3.146 ( 0.132 -0.384 -0.264) 0.484 3.220 ( -0.299 2.966 0.534) 3.028 3.268 ( -0.037 1.346 0.471) 1.426 3.699 ( -0.427 -5.063 -0.028) 5.081 3.737 ( 0.785 -5.278 0.418) 5.352 3.900 ( -0.257 -0.832 0.492) 1.000 3.932 ( -0.559 -0.927 0.142) 1.092 4.085 ( 0.611 1.127 -0.662) 1.443 4.327 ( -0.077 -2.290 -0.326) 2.314 ======================= Grid point 110 (53/60) ======================= q-point: (-0.33 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -1.682 -0.717 -1.838) 2.592 0.660 ( -1.523 2.117 1.995) 3.283 0.823 ( 1.178 1.370 -3.648) 4.071 0.961 ( -2.644 1.864 2.068) 3.839 1.036 ( -1.267 6.885 2.261) 7.356 1.137 ( 0.284 -0.368 2.650) 2.690 1.168 ( 3.371 1.235 -4.923) 6.093 1.200 ( -2.340 3.572 2.348) 4.874 1.352 ( 1.106 1.189 -2.689) 3.141 1.491 ( -1.781 1.479 2.967) 3.764 1.568 ( 2.661 8.024 -2.942) 8.951 1.662 ( -1.458 4.335 3.768) 5.926 1.691 ( 1.829 -0.162 -2.304) 2.946 1.752 ( -0.119 -0.250 0.845) 0.889 1.805 ( 1.534 2.782 -0.467) 3.211 1.811 ( 1.343 2.458 -1.643) 3.247 1.891 ( -0.875 0.385 1.242) 1.567 1.941 ( -0.162 0.696 -1.067) 1.284 2.015 ( 0.105 0.622 -0.884) 1.086 2.037 ( -1.418 0.969 0.626) 1.828 2.201 ( -0.092 -2.893 -0.179) 2.899 2.278 ( -1.291 -1.271 1.488) 2.344 2.322 ( 1.338 -0.443 -0.322) 1.445 2.380 ( 1.375 -1.958 0.061) 2.393 2.453 ( -1.417 0.166 -0.947) 1.712 2.479 ( -0.449 -0.270 0.684) 0.862 2.545 ( 0.541 0.434 -0.043) 0.694 2.571 ( 0.015 -1.455 0.395) 1.508 2.620 ( 0.021 -2.185 -0.082) 2.187 2.704 ( 0.310 -3.968 -1.103) 4.130 2.910 ( 0.158 -1.093 -0.303) 1.145 2.934 ( 0.027 -1.282 0.581) 1.408 2.996 ( -0.021 1.706 -0.007) 1.706 3.142 ( -0.508 -1.143 -0.264) 1.278 3.218 ( 0.155 3.345 0.510) 3.387 3.274 ( 0.678 1.723 0.457) 1.907 3.697 ( 0.246 -5.046 0.009) 5.052 3.750 ( 0.256 -5.920 0.168) 5.928 3.890 ( -0.740 0.412 0.771) 1.145 3.930 ( 0.420 -0.525 0.216) 0.707 4.099 ( 0.961 0.885 -0.906) 1.590 4.312 ( -1.405 -2.629 -0.269) 2.993 ======================= Grid point 111 (54/60) ======================= q-point: (-0.17 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -3.359 -0.326 0.127) 3.377 0.650 ( 0.118 1.248 -0.223) 1.273 0.835 ( -0.337 -0.384 -1.864) 1.933 0.926 ( -0.740 5.934 0.736) 6.025 1.037 ( 1.828 9.524 -0.654) 9.720 1.125 ( -1.671 0.603 1.412) 2.270 1.152 ( -2.049 0.976 5.173) 5.649 1.227 ( 2.165 0.673 -5.667) 6.104 1.358 ( -0.539 1.531 0.508) 1.701 1.486 ( 1.230 1.356 -1.034) 2.103 1.612 ( 0.615 7.491 -0.495) 7.532 1.639 ( 0.259 4.575 0.703) 4.635 1.720 ( 0.523 0.447 0.637) 0.938 1.760 ( 1.139 -1.432 -1.226) 2.202 1.818 ( -0.061 3.231 2.623) 4.163 1.836 ( 0.977 2.907 -0.378) 3.090 1.879 ( 0.082 1.832 0.192) 1.844 1.931 ( -1.220 0.457 -1.152) 1.739 2.009 ( -0.538 1.612 -0.547) 1.786 2.013 ( -0.857 1.442 -0.299) 1.704 2.209 ( 0.976 -3.551 -0.593) 3.730 2.251 ( -1.380 -1.865 1.140) 2.584 2.346 ( 0.916 -0.599 -0.868) 1.397 2.403 ( 0.479 -0.580 -0.458) 0.881 2.423 ( -1.007 -0.944 0.141) 1.388 2.490 ( 1.351 -1.601 0.812) 2.247 2.548 ( -0.005 -0.575 0.464) 0.738 2.571 ( -0.073 -1.747 -0.042) 1.749 2.627 ( 0.596 -2.660 0.458) 2.764 2.697 ( -1.035 -4.447 -0.676) 4.615 2.910 ( -0.097 -1.273 -0.183) 1.290 2.937 ( 0.259 -1.919 0.169) 1.944 2.994 ( -0.118 1.547 -0.003) 1.552 3.131 ( -0.535 -1.732 0.019) 1.813 3.226 ( 0.505 3.727 -0.041) 3.761 3.289 ( 0.671 1.912 0.357) 2.058 3.703 ( 0.228 -5.442 0.276) 5.454 3.741 ( -0.975 -5.758 0.093) 5.840 3.876 ( -0.580 2.734 0.982) 2.962 3.950 ( 1.484 -0.108 -0.844) 1.710 4.122 ( 1.227 -0.247 -0.108) 1.256 4.278 ( -1.846 -3.017 -0.368) 3.556 ======================= Grid point 112 (55/60) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.098 2.630 -0.120) 2.635 0.595 ( 0.068 -4.225 0.015) 4.225 0.896 ( -0.007 5.652 -0.414) 5.667 0.996 ( -0.307 -2.414 0.743) 2.545 1.045 ( -0.975 2.035 1.556) 2.741 1.111 ( -0.991 -2.877 2.264) 3.792 1.270 ( -0.385 4.133 -0.126) 4.153 1.309 ( 0.430 2.504 -0.133) 2.544 1.370 ( 1.432 5.462 -3.047) 6.416 1.500 ( 2.364 -4.620 -4.186) 6.667 1.660 ( 0.514 1.000 -0.322) 1.170 1.708 ( 0.375 -3.184 -0.975) 3.351 1.721 ( -1.355 4.125 1.305) 4.534 1.761 ( 0.082 0.403 -0.305) 0.512 1.885 ( -0.226 3.571 2.175) 4.187 1.894 ( -0.582 1.874 1.958) 2.772 1.907 ( -1.299 0.162 1.161) 1.750 1.942 ( 0.375 -0.858 -0.990) 1.362 1.998 ( 0.042 1.820 0.102) 1.823 2.035 ( -0.293 -0.945 -0.079) 0.992 2.175 ( 0.100 -0.132 -0.541) 0.566 2.197 ( 0.273 -1.952 -1.209) 2.312 2.361 ( 0.149 0.857 -0.350) 0.937 2.384 ( 0.052 -1.539 0.185) 1.551 2.424 ( -0.263 1.812 -0.052) 1.831 2.465 ( 0.476 -2.588 0.191) 2.639 2.528 ( 0.058 -0.747 1.225) 1.436 2.537 ( 0.080 -1.541 1.223) 1.969 2.596 ( -0.033 -0.655 -0.375) 0.756 2.611 ( -0.394 -1.883 -1.007) 2.171 2.893 ( -0.071 -0.092 0.076) 0.139 2.905 ( 0.008 -1.277 -0.062) 1.278 3.033 ( 0.019 2.545 -0.024) 2.546 3.083 ( 0.059 -2.548 -0.015) 2.548 3.290 ( 0.141 2.106 -0.295) 2.131 3.313 ( -0.042 -0.196 0.182) 0.271 3.639 ( 0.092 -1.158 0.132) 1.169 3.655 ( -0.125 -2.491 -0.007) 2.494 3.930 ( -0.214 2.650 1.058) 2.861 3.965 ( 0.293 -1.069 -0.883) 1.417 4.139 ( -0.270 1.960 0.273) 1.997 4.195 ( 0.169 -3.459 -0.455) 3.493 ======================= Grid point 113 (56/60) ======================= q-point: ( 0.17 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 2.638 2.753 -0.036) 3.813 0.618 ( 2.098 -3.582 0.008) 4.151 0.889 ( -0.783 5.849 -0.417) 5.916 0.987 ( -0.433 -1.988 0.639) 2.133 1.028 ( -0.427 0.746 1.144) 1.431 1.085 ( -1.455 -3.315 2.041) 4.156 1.263 ( -0.474 3.242 -0.416) 3.303 1.310 ( -0.279 -1.114 1.331) 1.758 1.405 ( 1.724 9.519 -4.395) 10.625 1.536 ( 1.244 -3.323 -3.726) 5.145 1.668 ( -0.572 0.872 0.490) 1.152 1.689 ( -0.880 3.455 0.652) 3.624 1.720 ( 0.515 -1.639 -0.851) 1.917 1.755 ( -0.301 -0.048 -0.513) 0.597 1.862 ( -1.955 2.021 1.693) 3.282 1.873 ( -1.960 2.794 1.622) 3.779 1.890 ( 0.192 0.671 1.373) 1.540 1.948 ( 0.012 -2.455 -0.479) 2.502 1.992 ( -0.434 1.197 -0.105) 1.278 2.025 ( -0.697 -1.448 0.344) 1.644 2.184 ( 0.874 1.172 -0.701) 1.622 2.220 ( 1.611 -2.095 -0.623) 2.715 2.348 ( -1.302 0.821 0.034) 1.540 2.371 ( -1.203 -1.718 0.000) 2.097 2.440 ( 1.978 2.204 0.047) 2.961 2.480 ( 1.042 -1.779 0.133) 2.066 2.534 ( 0.273 -0.807 0.522) 0.999 2.545 ( 0.386 -1.217 0.864) 1.542 2.596 ( 0.220 -1.059 0.082) 1.085 2.608 ( 0.079 -1.590 -0.962) 1.860 2.895 ( 0.178 -0.003 0.053) 0.185 2.907 ( 0.208 -1.240 0.011) 1.257 3.037 ( 0.395 2.769 0.016) 2.797 3.090 ( 0.635 -2.571 -0.015) 2.648 3.287 ( -0.405 1.897 -0.358) 1.973 3.305 ( -0.696 0.000 0.258) 0.743 3.638 ( -0.193 -1.546 0.001) 1.558 3.649 ( -0.447 -2.526 0.129) 2.569 3.920 ( -0.688 2.077 0.959) 2.389 3.955 ( -1.305 -1.588 -0.712) 2.175 4.139 ( 0.368 3.561 0.174) 3.584 4.215 ( 1.599 -3.999 -0.413) 4.327 ======================= Grid point 114 (57/60) ======================= q-point: ( 0.33 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 2.255 2.890 0.223) 3.672 0.661 ( 1.906 -2.538 0.106) 3.175 0.872 ( -0.722 5.827 -0.805) 5.926 0.983 ( -0.101 -4.684 -0.069) 4.685 1.029 ( 0.336 0.916 0.783) 1.251 1.066 ( -0.245 -2.986 0.180) 3.002 1.250 ( -0.753 3.728 0.053) 3.804 1.305 ( -0.015 -1.453 0.162) 1.462 1.420 ( -0.358 9.308 -0.648) 9.337 1.544 ( -0.463 -3.077 -0.193) 3.117 1.647 ( -0.614 3.832 1.363) 4.114 1.683 ( -0.139 1.435 -1.487) 2.071 1.725 ( -0.105 -1.343 0.020) 1.347 1.752 ( -0.336 -1.579 -0.770) 1.789 1.832 ( -0.752 3.223 -0.210) 3.316 1.838 ( -1.282 3.411 0.475) 3.675 1.900 ( 0.659 0.587 0.378) 0.960 1.944 ( -0.154 -2.987 -0.449) 3.025 1.985 ( -0.356 -0.164 0.004) 0.392 2.014 ( -0.197 -2.674 0.053) 2.682 2.201 ( 0.686 2.274 -0.195) 2.384 2.248 ( 1.146 -1.991 0.296) 2.316 2.325 ( -0.903 0.612 0.437) 1.175 2.346 ( -1.251 -1.747 0.133) 2.153 2.485 ( 1.996 2.130 -0.473) 2.957 2.500 ( 1.106 -0.053 -0.182) 1.122 2.532 ( -0.514 -0.314 0.267) 0.659 2.549 ( 0.143 -0.977 0.715) 1.219 2.600 ( 0.044 -0.944 -0.543) 1.090 2.616 ( 0.618 -2.124 -0.302) 2.232 2.898 ( 0.194 0.200 -0.047) 0.283 2.912 ( 0.193 -1.066 0.079) 1.086 3.046 ( 0.424 3.192 0.163) 3.224 3.105 ( 0.745 -2.699 0.104) 2.802 3.276 ( -0.609 1.674 -0.093) 1.783 3.290 ( -0.734 0.162 0.211) 0.781 3.632 ( -0.482 -2.015 -0.320) 2.096 3.640 ( -0.334 -2.911 0.385) 2.955 3.908 ( -0.561 0.812 0.789) 1.263 3.927 ( -1.224 -1.206 -0.396) 1.763 4.150 ( 0.623 4.999 -0.107) 5.039 4.245 ( 1.297 -4.562 -0.296) 4.752 ======================= Grid point 115 (58/60) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.043 2.563 0.193) 2.571 0.679 ( -0.222 -1.933 0.408) 1.988 0.868 ( 0.329 5.366 -1.444) 5.566 0.982 ( 0.091 -5.067 -0.203) 5.072 1.035 ( 0.244 0.587 0.485) 0.800 1.075 ( 0.895 -2.930 -1.265) 3.314 1.243 ( 0.213 5.257 -0.182) 5.264 1.316 ( 1.180 -1.816 -1.858) 2.854 1.391 ( -2.472 8.427 3.475) 9.445 1.516 ( -2.349 -3.855 3.718) 5.848 1.654 ( 1.219 4.334 -0.397) 4.519 1.684 ( 0.205 2.034 -2.089) 2.923 1.716 ( -0.649 -1.176 1.564) 2.062 1.738 ( -0.792 -1.745 0.264) 1.935 1.832 ( 0.738 2.864 -1.272) 3.219 1.838 ( 1.083 3.130 -1.985) 3.862 1.913 ( 0.717 1.274 -0.550) 1.562 1.939 ( -0.534 -1.661 0.108) 1.748 1.983 ( 0.173 -1.387 -0.266) 1.423 2.018 ( 0.532 -3.571 -0.619) 3.663 2.205 ( -0.242 2.723 0.266) 2.747 2.260 ( 0.031 -2.268 0.721) 2.380 2.316 ( -0.056 0.431 0.325) 0.543 2.331 ( -0.075 -1.368 0.620) 1.504 2.491 ( -0.624 1.482 -0.770) 1.783 2.511 ( -1.381 -0.297 0.464) 1.487 2.536 ( 1.414 0.947 -0.096) 1.704 2.553 ( 0.297 -0.447 0.485) 0.724 2.598 ( -0.241 -0.426 -0.624) 0.793 2.626 ( 0.384 -2.868 -0.551) 2.946 2.901 ( 0.058 0.324 -0.150) 0.362 2.914 ( 0.019 -0.918 0.087) 0.922 3.050 ( -0.027 3.402 0.283) 3.414 3.112 ( -0.071 -2.816 0.243) 2.828 3.268 ( -0.178 1.715 0.237) 1.740 3.283 ( 0.073 0.108 0.085) 0.155 3.624 ( -0.141 -1.938 -0.197) 1.953 3.639 ( 0.188 -3.469 0.177) 3.478 3.900 ( -0.073 0.551 0.577) 0.802 3.916 ( 0.062 -1.010 -0.150) 1.023 4.158 ( 0.097 5.294 -0.257) 5.301 4.258 ( -0.069 -4.730 -0.209) 4.735 ======================= Grid point 117 (59/60) ======================= q-point: (-0.33 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -2.412 1.951 0.231) 3.111 0.656 ( -1.908 -2.372 0.380) 3.068 0.880 ( 0.726 5.313 -1.257) 5.507 0.988 ( 0.527 -3.572 -0.340) 3.626 1.041 ( 0.497 1.017 -0.282) 1.167 1.095 ( 1.121 -2.892 -0.704) 3.181 1.261 ( 1.498 6.115 -1.971) 6.597 1.336 ( -2.984 7.518 4.601) 9.305 1.346 ( 1.643 -1.711 -2.830) 3.693 1.467 ( -2.225 -4.468 4.844) 6.955 1.671 ( -0.287 1.308 0.009) 1.339 1.695 ( 1.202 3.922 -0.630) 4.150 1.710 ( 0.225 -1.590 -0.506) 1.684 1.734 ( 0.464 -0.137 0.414) 0.637 1.857 ( 1.472 2.264 -0.679) 2.784 1.866 ( 1.615 2.768 -1.852) 3.701 1.924 ( 0.350 0.284 -1.004) 1.100 1.929 ( -0.247 0.223 0.485) 0.588 1.988 ( 0.291 -1.190 -0.108) 1.230 2.030 ( 0.551 -2.935 -0.724) 3.072 2.193 ( -0.913 2.364 0.141) 2.538 2.245 ( -1.451 -2.331 0.393) 2.774 2.326 ( 1.026 0.579 0.242) 1.203 2.344 ( 1.289 -1.476 0.546) 2.034 2.470 ( -1.687 1.212 0.182) 2.085 2.481 ( -1.253 0.117 0.795) 1.488 2.548 ( -0.156 0.085 -0.181) 0.254 2.556 ( -0.194 -0.396 0.092) 0.450 2.593 ( -0.166 -0.099 -0.330) 0.383 2.629 ( -0.101 -3.440 -0.886) 3.554 2.900 ( -0.120 0.184 -0.189) 0.290 2.912 ( -0.203 -0.917 0.094) 0.944 3.045 ( -0.444 3.047 0.206) 3.086 3.102 ( -0.801 -2.759 0.217) 2.882 3.271 ( 0.472 2.030 0.202) 2.094 3.292 ( 0.773 -0.067 0.094) 0.781 3.627 ( 0.366 -1.635 0.037) 1.676 3.646 ( 0.480 -3.583 -0.046) 3.616 3.909 ( 0.897 0.996 0.769) 1.545 3.925 ( 0.831 -0.547 -0.340) 1.052 4.154 ( -0.432 4.350 -0.308) 4.382 4.243 ( -1.409 -4.457 -0.162) 4.677 ======================= Grid point 118 (60/60) ======================= q-point: (-0.17 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -2.624 2.206 0.098) 3.429 0.616 ( -1.944 -3.692 0.154) 4.175 0.892 ( 0.472 5.551 -0.596) 5.603 0.997 ( 0.217 -3.051 0.170) 3.063 1.052 ( 0.325 2.086 0.184) 2.120 1.115 ( 0.663 -2.620 0.518) 2.751 1.287 ( -1.277 5.044 1.195) 5.339 1.292 ( 0.971 8.137 -1.577) 8.345 1.361 ( -0.114 -0.819 -0.241) 0.862 1.458 ( 1.463 -5.225 -0.282) 5.433 1.660 ( -0.470 1.170 0.502) 1.357 1.704 ( 0.067 -1.773 -0.117) 1.778 1.728 ( 0.766 2.199 -1.139) 2.592 1.750 ( 0.882 0.953 -0.085) 1.301 1.879 ( 0.751 3.388 1.174) 3.664 1.891 ( 0.901 2.437 0.022) 2.599 1.924 ( -0.496 -0.175 1.038) 1.164 1.933 ( 0.606 0.008 -1.537) 1.652 1.993 ( 0.289 0.403 0.197) 0.534 2.036 ( 0.107 -1.645 -0.303) 1.677 2.177 ( -0.523 0.965 -0.437) 1.181 2.214 ( -1.578 -2.087 -0.375) 2.643 2.348 ( 1.088 0.713 -0.089) 1.304 2.371 ( 1.190 -1.660 0.256) 2.058 2.438 ( -1.237 1.435 0.093) 1.897 2.465 ( -0.458 -1.180 0.940) 1.576 2.537 ( -0.796 -0.331 0.643) 1.076 2.545 ( -0.729 -1.106 0.522) 1.424 2.594 ( 0.190 -0.243 -0.326) 0.449 2.622 ( -0.579 -2.995 -1.053) 3.227 2.897 ( -0.238 -0.033 -0.061) 0.248 2.907 ( -0.225 -1.104 0.011) 1.127 3.036 ( -0.369 2.634 0.048) 2.660 3.088 ( -0.569 -2.624 0.084) 2.686 3.282 ( 0.581 2.191 -0.051) 2.267 3.307 ( 0.624 -0.231 0.128) 0.677 3.635 ( 0.354 -1.269 0.164) 1.327 3.654 ( 0.241 -3.005 -0.097) 3.016 3.926 ( 0.640 1.940 0.981) 2.266 3.947 ( 1.336 -0.437 -0.633) 1.542 4.145 ( -0.391 2.617 -0.150) 2.650 4.211 ( -1.577 -3.831 -0.224) 4.149 =================== 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 3/8316 10.0 12.332 26.846 16.461 0.000 -9.123 0.000 3/8316 20.0 4.381 10.233 6.219 0.000 -3.412 0.000 3/8316 30.0 2.506 5.929 3.593 0.000 -1.957 0.000 3/8316 40.0 1.741 4.149 2.489 0.000 -1.348 0.000 3/8316 50.0 1.338 3.211 1.903 0.000 -1.025 0.000 3/8316 60.0 1.090 2.634 1.543 0.000 -0.828 0.000 3/8316 70.0 0.922 2.240 1.300 0.000 -0.695 0.000 3/8316 80.0 0.800 1.952 1.124 0.000 -0.600 0.000 3/8316 90.0 0.707 1.731 0.991 0.000 -0.528 0.000 3/8316 100.0 0.634 1.556 0.887 0.000 -0.471 0.000 3/8316 110.0 0.575 1.414 0.803 0.000 -0.426 0.000 3/8316 120.0 0.526 1.296 0.734 0.000 -0.389 0.000 3/8316 130.0 0.485 1.196 0.675 0.000 -0.358 0.000 3/8316 140.0 0.449 1.111 0.626 0.000 -0.331 0.000 3/8316 150.0 0.419 1.037 0.583 0.000 -0.309 0.000 3/8316 160.0 0.392 0.972 0.546 0.000 -0.289 0.000 3/8316 170.0 0.369 0.915 0.513 0.000 -0.271 0.000 3/8316 180.0 0.348 0.864 0.484 0.000 -0.256 0.000 3/8316 190.0 0.330 0.819 0.458 0.000 -0.242 0.000 3/8316 200.0 0.313 0.778 0.435 0.000 -0.230 0.000 3/8316 210.0 0.298 0.741 0.414 0.000 -0.219 0.000 3/8316 220.0 0.285 0.707 0.395 0.000 -0.209 0.000 3/8316 230.0 0.272 0.677 0.378 0.000 -0.199 0.000 3/8316 240.0 0.261 0.648 0.362 0.000 -0.191 0.000 3/8316 250.0 0.250 0.623 0.347 0.000 -0.183 0.000 3/8316 260.0 0.241 0.599 0.334 0.000 -0.176 0.000 3/8316 270.0 0.232 0.576 0.321 0.000 -0.170 0.000 3/8316 280.0 0.223 0.556 0.310 0.000 -0.164 0.000 3/8316 290.0 0.216 0.537 0.299 0.000 -0.158 0.000 3/8316 300.0 0.209 0.519 0.289 0.000 -0.153 0.000 3/8316 310.0 0.202 0.502 0.280 0.000 -0.148 0.000 3/8316 320.0 0.195 0.486 0.271 0.000 -0.143 0.000 3/8316 330.0 0.190 0.472 0.263 0.000 -0.139 0.000 3/8316 340.0 0.184 0.458 0.255 0.000 -0.134 0.000 3/8316 350.0 0.179 0.445 0.248 0.000 -0.131 0.000 3/8316 360.0 0.174 0.432 0.241 0.000 -0.127 0.000 3/8316 370.0 0.169 0.421 0.234 0.000 -0.124 0.000 3/8316 380.0 0.165 0.410 0.228 0.000 -0.120 0.000 3/8316 390.0 0.160 0.399 0.222 0.000 -0.117 0.000 3/8316 400.0 0.156 0.389 0.217 0.000 -0.114 0.000 3/8316 410.0 0.152 0.380 0.211 0.000 -0.111 0.000 3/8316 420.0 0.149 0.371 0.206 0.000 -0.109 0.000 3/8316 430.0 0.145 0.362 0.201 0.000 -0.106 0.000 3/8316 440.0 0.142 0.354 0.197 0.000 -0.104 0.000 3/8316 450.0 0.139 0.346 0.192 0.000 -0.101 0.000 3/8316 460.0 0.136 0.339 0.188 0.000 -0.099 0.000 3/8316 470.0 0.133 0.331 0.184 0.000 -0.097 0.000 3/8316 480.0 0.130 0.324 0.180 0.000 -0.095 0.000 3/8316 490.0 0.128 0.318 0.177 0.000 -0.093 0.000 3/8316 500.0 0.125 0.311 0.173 0.000 -0.091 0.000 3/8316 510.0 0.123 0.305 0.170 0.000 -0.089 0.000 3/8316 520.0 0.120 0.299 0.166 0.000 -0.088 0.000 3/8316 530.0 0.118 0.294 0.163 0.000 -0.086 0.000 3/8316 540.0 0.116 0.288 0.160 0.000 -0.085 0.000 3/8316 550.0 0.114 0.283 0.157 0.000 -0.083 0.000 3/8316 560.0 0.112 0.278 0.155 0.000 -0.081 0.000 3/8316 570.0 0.110 0.273 0.152 0.000 -0.080 0.000 3/8316 580.0 0.108 0.269 0.149 0.000 -0.079 0.000 3/8316 590.0 0.106 0.264 0.147 0.000 -0.077 0.000 3/8316 600.0 0.104 0.260 0.144 0.000 -0.076 0.000 3/8316 610.0 0.102 0.255 0.142 0.000 -0.075 0.000 3/8316 620.0 0.101 0.251 0.140 0.000 -0.074 0.000 3/8316 630.0 0.099 0.247 0.137 0.000 -0.072 0.000 3/8316 640.0 0.098 0.243 0.135 0.000 -0.071 0.000 3/8316 650.0 0.096 0.240 0.133 0.000 -0.070 0.000 3/8316 660.0 0.095 0.236 0.131 0.000 -0.069 0.000 3/8316 670.0 0.093 0.232 0.129 0.000 -0.068 0.000 3/8316 680.0 0.092 0.229 0.127 0.000 -0.067 0.000 3/8316 690.0 0.091 0.226 0.125 0.000 -0.066 0.000 3/8316 700.0 0.089 0.223 0.124 0.000 -0.065 0.000 3/8316 710.0 0.088 0.219 0.122 0.000 -0.064 0.000 3/8316 720.0 0.087 0.216 0.120 0.000 -0.063 0.000 3/8316 730.0 0.086 0.213 0.119 0.000 -0.062 0.000 3/8316 740.0 0.084 0.210 0.117 0.000 -0.062 0.000 3/8316 750.0 0.083 0.208 0.115 0.000 -0.061 0.000 3/8316 760.0 0.082 0.205 0.114 0.000 -0.060 0.000 3/8316 770.0 0.081 0.202 0.112 0.000 -0.059 0.000 3/8316 780.0 0.080 0.200 0.111 0.000 -0.058 0.000 3/8316 790.0 0.079 0.197 0.110 0.000 -0.058 0.000 3/8316 800.0 0.078 0.195 0.108 0.000 -0.057 0.000 3/8316 810.0 0.077 0.192 0.107 0.000 -0.056 0.000 3/8316 820.0 0.076 0.190 0.106 0.000 -0.056 0.000 3/8316 830.0 0.075 0.188 0.104 0.000 -0.055 0.000 3/8316 840.0 0.074 0.185 0.103 0.000 -0.054 0.000 3/8316 850.0 0.074 0.183 0.102 0.000 -0.054 0.000 3/8316 860.0 0.073 0.181 0.101 0.000 -0.053 0.000 3/8316 870.0 0.072 0.179 0.099 0.000 -0.052 0.000 3/8316 880.0 0.071 0.177 0.098 0.000 -0.052 0.000 3/8316 890.0 0.070 0.175 0.097 0.000 -0.051 0.000 3/8316 900.0 0.069 0.173 0.096 0.000 -0.051 0.000 3/8316 910.0 0.069 0.171 0.095 0.000 -0.050 0.000 3/8316 920.0 0.068 0.169 0.094 0.000 -0.050 0.000 3/8316 930.0 0.067 0.167 0.093 0.000 -0.049 0.000 3/8316 940.0 0.066 0.166 0.092 0.000 -0.049 0.000 3/8316 950.0 0.066 0.164 0.091 0.000 -0.048 0.000 3/8316 960.0 0.065 0.162 0.090 0.000 -0.047 0.000 3/8316 970.0 0.064 0.161 0.089 0.000 -0.047 0.000 3/8316 980.0 0.064 0.159 0.088 0.000 -0.047 0.000 3/8316 990.0 0.063 0.157 0.087 0.000 -0.046 0.000 3/8316 1000.0 0.062 0.156 0.087 0.000 -0.046 0.000 3/8316 Thermal conductivity related properties were written into "kappa-m6113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:43:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|