----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:47:19]------------------------- 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 8.744073050866506 0.000000000000000 0.000000000000000 b 0.000000000000000 4.570360750000000 0.000000000000000 c -0.281506480906799 0.000000000000000 14.712977548379515 Atomic positions (fractional): *1 Sr 0.92547005534166 0.25000000000000 0.85592704277839 87.620 2 Sr 0.07452994465834 0.75000000000000 0.14407295722161 87.620 *3 La 0.57947481746481 0.75000000000000 0.65299882295217 138.905 4 La 0.42052518253519 0.25000000000000 0.34700117704783 138.905 *5 I 0.94111157799585 0.75000000000000 0.67897532628972 126.904 *6 I 0.83727205052901 0.25000000000000 0.07258379387631 126.904 *7 I 0.68972849139143 0.25000000000000 0.51299999132672 126.904 *8 I 0.63964704234553 0.75000000000000 0.86582788572868 126.904 *9 I 0.64640421307224 0.75000000000000 0.28905077713793 126.904 10 I 0.35359578692776 0.25000000000000 0.71094922286207 126.904 11 I 0.36035295765447 0.25000000000000 0.13417211427132 126.904 12 I 0.31027150860857 0.75000000000000 0.48700000867329 126.904 13 I 0.16272794947099 0.75000000000000 0.92741620612369 126.904 14 I 0.05888842200415 0.25000000000000 0.32102467371028 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.744073050866506 0.000000000000000 0.000000000000000 b 0.000000000000000 4.570360750000000 0.000000000000000 c -0.281506480906799 0.000000000000000 14.712977548379515 Atomic positions (fractional): *1 Sr 0.92547005534166 0.25000000000000 0.85592704277839 87.620 > 1 2 Sr 0.07452994465834 0.75000000000000 0.14407295722161 87.620 > 2 *3 La 0.57947481746481 0.75000000000000 0.65299882295217 138.905 > 3 4 La 0.42052518253519 0.25000000000000 0.34700117704783 138.905 > 4 *5 I 0.94111157799585 0.75000000000000 0.67897532628972 126.904 > 5 *6 I 0.83727205052901 0.25000000000000 0.07258379387631 126.904 > 6 *7 I 0.68972849139143 0.25000000000000 0.51299999132672 126.904 > 7 *8 I 0.63964704234553 0.75000000000000 0.86582788572868 126.904 > 8 *9 I 0.64640421307224 0.75000000000000 0.28905077713793 126.904 > 9 10 I 0.35359578692776 0.25000000000000 0.71094922286207 126.904 > 10 11 I 0.36035295765447 0.25000000000000 0.13417211427132 126.904 > 11 12 I 0.31027150860857 0.75000000000000 0.48700000867329 126.904 > 12 13 I 0.16272794947099 0.75000000000000 0.92741620612369 126.904 > 13 14 I 0.05888842200415 0.25000000000000 0.32102467371028 126.904 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.488146101733012 0.000000000000000 0.000000000000000 b 0.000000000000000 18.281442999999999 0.000000000000000 c -0.281506480906799 0.000000000000000 14.712977548379515 Atomic positions (fractional): *1 Sr 0.46273502767083 0.06250000000000 0.85592704277839 87.620 > 1 2 Sr 0.96273502767083 0.06250000000000 0.85592704277839 87.620 > 1 3 Sr 0.46273502767083 0.31250000000000 0.85592704277839 87.620 > 1 4 Sr 0.96273502767083 0.31250000000000 0.85592704277839 87.620 > 1 5 Sr 0.46273502767083 0.56250000000000 0.85592704277839 87.620 > 1 6 Sr 0.96273502767083 0.56250000000000 0.85592704277839 87.620 > 1 7 Sr 0.46273502767083 0.81250000000000 0.85592704277839 87.620 > 1 8 Sr 0.96273502767083 0.81250000000000 0.85592704277839 87.620 > 1 9 Sr 0.03726497232917 0.18750000000000 0.14407295722161 87.620 > 2 10 Sr 0.53726497232917 0.18750000000000 0.14407295722161 87.620 > 2 11 Sr 0.03726497232917 0.43750000000000 0.14407295722161 87.620 > 2 12 Sr 0.53726497232917 0.43750000000000 0.14407295722161 87.620 > 2 13 Sr 0.03726497232917 0.68750000000000 0.14407295722161 87.620 > 2 14 Sr 0.53726497232917 0.68750000000000 0.14407295722161 87.620 > 2 15 Sr 0.03726497232917 0.93750000000000 0.14407295722161 87.620 > 2 16 Sr 0.53726497232917 0.93750000000000 0.14407295722161 87.620 > 2 *17 La 0.28973740873241 0.18750000000000 0.65299882295217 138.905 > 3 18 La 0.78973740873241 0.18750000000000 0.65299882295217 138.905 > 3 19 La 0.28973740873241 0.43750000000000 0.65299882295217 138.905 > 3 20 La 0.78973740873241 0.43750000000000 0.65299882295217 138.905 > 3 21 La 0.28973740873241 0.68750000000000 0.65299882295217 138.905 > 3 22 La 0.78973740873241 0.68750000000000 0.65299882295217 138.905 > 3 23 La 0.28973740873241 0.93750000000000 0.65299882295217 138.905 > 3 24 La 0.78973740873241 0.93750000000000 0.65299882295217 138.905 > 3 25 La 0.21026259126759 0.06250000000000 0.34700117704783 138.905 > 4 26 La 0.71026259126759 0.06250000000000 0.34700117704783 138.905 > 4 27 La 0.21026259126759 0.31250000000000 0.34700117704783 138.905 > 4 28 La 0.71026259126759 0.31250000000000 0.34700117704783 138.905 > 4 29 La 0.21026259126759 0.56250000000000 0.34700117704783 138.905 > 4 30 La 0.71026259126759 0.56250000000000 0.34700117704783 138.905 > 4 31 La 0.21026259126759 0.81250000000000 0.34700117704783 138.905 > 4 32 La 0.71026259126759 0.81250000000000 0.34700117704783 138.905 > 4 *33 I 0.47055578899793 0.18750000000000 0.67897532628972 126.904 > 5 34 I 0.97055578899793 0.18750000000000 0.67897532628972 126.904 > 5 35 I 0.47055578899793 0.43750000000000 0.67897532628972 126.904 > 5 36 I 0.97055578899793 0.43750000000000 0.67897532628972 126.904 > 5 37 I 0.47055578899793 0.68750000000000 0.67897532628972 126.904 > 5 38 I 0.97055578899793 0.68750000000000 0.67897532628972 126.904 > 5 39 I 0.47055578899793 0.93750000000000 0.67897532628972 126.904 > 5 40 I 0.97055578899793 0.93750000000000 0.67897532628972 126.904 > 5 *41 I 0.41863602526450 0.06250000000000 0.07258379387631 126.904 > 6 42 I 0.91863602526450 0.06250000000000 0.07258379387631 126.904 > 6 43 I 0.41863602526450 0.31250000000000 0.07258379387631 126.904 > 6 44 I 0.91863602526450 0.31250000000000 0.07258379387631 126.904 > 6 45 I 0.41863602526450 0.56250000000000 0.07258379387631 126.904 > 6 46 I 0.91863602526450 0.56250000000000 0.07258379387631 126.904 > 6 47 I 0.41863602526450 0.81250000000000 0.07258379387631 126.904 > 6 48 I 0.91863602526450 0.81250000000000 0.07258379387631 126.904 > 6 *49 I 0.34486424569571 0.06250000000000 0.51299999132672 126.904 > 7 50 I 0.84486424569571 0.06250000000000 0.51299999132672 126.904 > 7 51 I 0.34486424569571 0.31250000000000 0.51299999132672 126.904 > 7 52 I 0.84486424569571 0.31250000000000 0.51299999132672 126.904 > 7 53 I 0.34486424569571 0.56250000000000 0.51299999132672 126.904 > 7 54 I 0.84486424569571 0.56250000000000 0.51299999132672 126.904 > 7 55 I 0.34486424569571 0.81250000000000 0.51299999132672 126.904 > 7 56 I 0.84486424569571 0.81250000000000 0.51299999132672 126.904 > 7 *57 I 0.31982352117277 0.18750000000000 0.86582788572868 126.904 > 8 58 I 0.81982352117277 0.18750000000000 0.86582788572868 126.904 > 8 59 I 0.31982352117277 0.43750000000000 0.86582788572868 126.904 > 8 60 I 0.81982352117277 0.43750000000000 0.86582788572868 126.904 > 8 61 I 0.31982352117277 0.68750000000000 0.86582788572868 126.904 > 8 62 I 0.81982352117277 0.68750000000000 0.86582788572868 126.904 > 8 63 I 0.31982352117277 0.93750000000000 0.86582788572868 126.904 > 8 64 I 0.81982352117277 0.93750000000000 0.86582788572868 126.904 > 8 *65 I 0.32320210653612 0.18750000000000 0.28905077713793 126.904 > 9 66 I 0.82320210653612 0.18750000000000 0.28905077713793 126.904 > 9 67 I 0.32320210653612 0.43750000000000 0.28905077713793 126.904 > 9 68 I 0.82320210653612 0.43750000000000 0.28905077713793 126.904 > 9 69 I 0.32320210653612 0.68750000000000 0.28905077713793 126.904 > 9 70 I 0.82320210653612 0.68750000000000 0.28905077713793 126.904 > 9 71 I 0.32320210653612 0.93750000000000 0.28905077713793 126.904 > 9 72 I 0.82320210653612 0.93750000000000 0.28905077713793 126.904 > 9 73 I 0.17679789346388 0.06250000000000 0.71094922286207 126.904 > 10 74 I 0.67679789346388 0.06250000000000 0.71094922286207 126.904 > 10 75 I 0.17679789346388 0.31250000000000 0.71094922286207 126.904 > 10 76 I 0.67679789346388 0.31250000000000 0.71094922286207 126.904 > 10 77 I 0.17679789346388 0.56250000000000 0.71094922286207 126.904 > 10 78 I 0.67679789346388 0.56250000000000 0.71094922286207 126.904 > 10 79 I 0.17679789346388 0.81250000000000 0.71094922286207 126.904 > 10 80 I 0.67679789346388 0.81250000000000 0.71094922286207 126.904 > 10 81 I 0.18017647882723 0.06250000000000 0.13417211427132 126.904 > 11 82 I 0.68017647882723 0.06250000000000 0.13417211427132 126.904 > 11 83 I 0.18017647882723 0.31250000000000 0.13417211427132 126.904 > 11 84 I 0.68017647882723 0.31250000000000 0.13417211427132 126.904 > 11 85 I 0.18017647882723 0.56250000000000 0.13417211427132 126.904 > 11 86 I 0.68017647882723 0.56250000000000 0.13417211427132 126.904 > 11 87 I 0.18017647882723 0.81250000000000 0.13417211427132 126.904 > 11 88 I 0.68017647882723 0.81250000000000 0.13417211427132 126.904 > 11 89 I 0.15513575430429 0.18750000000000 0.48700000867329 126.904 > 12 90 I 0.65513575430429 0.18750000000000 0.48700000867329 126.904 > 12 91 I 0.15513575430429 0.43750000000000 0.48700000867329 126.904 > 12 92 I 0.65513575430429 0.43750000000000 0.48700000867329 126.904 > 12 93 I 0.15513575430429 0.68750000000000 0.48700000867329 126.904 > 12 94 I 0.65513575430429 0.68750000000000 0.48700000867329 126.904 > 12 95 I 0.15513575430429 0.93750000000000 0.48700000867329 126.904 > 12 96 I 0.65513575430429 0.93750000000000 0.48700000867329 126.904 > 12 97 I 0.08136397473550 0.18750000000000 0.92741620612369 126.904 > 13 98 I 0.58136397473550 0.18750000000000 0.92741620612369 126.904 > 13 99 I 0.08136397473550 0.43750000000000 0.92741620612369 126.904 > 13 100 I 0.58136397473550 0.43750000000000 0.92741620612369 126.904 > 13 101 I 0.08136397473550 0.68750000000000 0.92741620612369 126.904 > 13 102 I 0.58136397473550 0.68750000000000 0.92741620612369 126.904 > 13 103 I 0.08136397473550 0.93750000000000 0.92741620612369 126.904 > 13 104 I 0.58136397473550 0.93750000000000 0.92741620612369 126.904 > 13 105 I 0.02944421100207 0.06250000000000 0.32102467371028 126.904 > 14 106 I 0.52944421100207 0.06250000000000 0.32102467371028 126.904 > 14 107 I 0.02944421100207 0.31250000000000 0.32102467371028 126.904 > 14 108 I 0.52944421100207 0.31250000000000 0.32102467371028 126.904 > 14 109 I 0.02944421100207 0.56250000000000 0.32102467371028 126.904 > 14 110 I 0.52944421100207 0.56250000000000 0.32102467371028 126.904 > 14 111 I 0.02944421100207 0.81250000000000 0.32102467371028 126.904 > 14 112 I 0.52944421100207 0.81250000000000 0.32102467371028 126.904 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2895912 0.0000000 0.3125997 0.0000000 4.6037046 0.0000000 0.3125666 0.0000000 4.5824146 -------------------------- Born effective charges -------------------------- 1 Sr 2.0321422 0.0000000 0.3468803 0.0000000 2.7684652 0.0000000 0.3858229 0.0000000 2.4445246 2 Sr 2.0321422 0.0000000 0.3468803 0.0000000 2.7684652 0.0000000 0.3858229 0.0000000 2.4445246 3 La 2.9518765 0.0000000 0.5361548 0.0000000 3.8628904 0.0000000 0.4753297 0.0000000 3.4767973 4 La 2.9518765 0.0000000 0.5361548 0.0000000 3.8628904 0.0000000 0.4753297 0.0000000 3.4767973 5 I -1.5147762 0.0000000 -0.3597635 0.0000000 -1.0077201 0.0000000 -0.3285902 0.0000000 -1.0097596 6 I -0.9521564 0.0000000 -0.2462595 0.0000000 -1.2581346 0.0000000 -0.2263894 0.0000000 -1.5118946 7 I -0.5079094 0.0000000 -0.2092652 0.0000000 -1.4508524 0.0000000 -0.1907923 0.0000000 -1.3911904 8 I -0.8841240 0.0000000 -0.3686331 0.0000000 -1.0222418 0.0000000 -0.4481139 0.0000000 -1.4495121 9 I -1.1250526 0.0000000 0.3008863 0.0000000 -1.8924067 0.0000000 0.3327333 0.0000000 -0.5589652 10 I -1.1250526 0.0000000 0.3008863 0.0000000 -1.8924067 0.0000000 0.3327333 0.0000000 -0.5589652 11 I -0.8841240 0.0000000 -0.3686331 0.0000000 -1.0222418 0.0000000 -0.4481139 0.0000000 -1.4495121 12 I -0.5079094 0.0000000 -0.2092652 0.0000000 -1.4508524 0.0000000 -0.1907923 0.0000000 -1.3911904 13 I -0.9521564 0.0000000 -0.2462595 0.0000000 -1.2581346 0.0000000 -0.2263894 0.0000000 -1.5118946 14 I -1.5147762 0.0000000 -0.3597635 0.0000000 -1.0077201 0.0000000 -0.3285902 0.0000000 -1.0097596 ---------------------------------------------------------------------------- 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: 3.037 Solver_block: 200 / 480 - Time: 3.046 Solver_block: 300 / 480 - Time: 3.046 Solver_block: 400 / 480 - Time: 3.049 Solver_block: 480 / 480 - Time: 2.468 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.699 --------------------------------- 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 23:47:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:47:54]------------------------- 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 8.744073050866506 0.000000000000000 0.000000000000000 b 0.000000000000000 4.570360750000000 0.000000000000000 c -0.281506480906799 0.000000000000000 14.712977548379515 Atomic positions (fractional): 1 Sr 0.92547005534166 0.25000000000000 0.85592704277839 87.620 2 Sr 0.07452994465834 0.75000000000000 0.14407295722161 87.620 3 La 0.57947481746481 0.75000000000000 0.65299882295217 138.905 4 La 0.42052518253519 0.25000000000000 0.34700117704783 138.905 5 I 0.94111157799585 0.75000000000000 0.67897532628972 126.904 6 I 0.83727205052901 0.25000000000000 0.07258379387631 126.904 7 I 0.68972849139143 0.25000000000000 0.51299999132672 126.904 8 I 0.63964704234553 0.75000000000000 0.86582788572868 126.904 9 I 0.64640421307224 0.75000000000000 0.28905077713793 126.904 10 I 0.35359578692776 0.25000000000000 0.71094922286207 126.904 11 I 0.36035295765447 0.25000000000000 0.13417211427132 126.904 12 I 0.31027150860857 0.75000000000000 0.48700000867329 126.904 13 I 0.16272794947099 0.75000000000000 0.92741620612369 126.904 14 I 0.05888842200415 0.25000000000000 0.32102467371028 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.488146101733012 0.000000000000000 0.000000000000000 b 0.000000000000000 18.281442999999999 0.000000000000000 c -0.281506480906799 0.000000000000000 14.712977548379515 Atomic positions (fractional): 1 Sr 0.46273502767083 0.06250000000000 0.85592704277839 87.620 > 1 2 Sr 0.96273502767083 0.06250000000000 0.85592704277839 87.620 > 1 3 Sr 0.46273502767083 0.31250000000000 0.85592704277839 87.620 > 1 4 Sr 0.96273502767083 0.31250000000000 0.85592704277839 87.620 > 1 5 Sr 0.46273502767083 0.56250000000000 0.85592704277839 87.620 > 1 6 Sr 0.96273502767083 0.56250000000000 0.85592704277839 87.620 > 1 7 Sr 0.46273502767083 0.81250000000000 0.85592704277839 87.620 > 1 8 Sr 0.96273502767083 0.81250000000000 0.85592704277839 87.620 > 1 9 Sr 0.03726497232917 0.18750000000000 0.14407295722161 87.620 > 9 10 Sr 0.53726497232917 0.18750000000000 0.14407295722161 87.620 > 9 11 Sr 0.03726497232917 0.43750000000000 0.14407295722161 87.620 > 9 12 Sr 0.53726497232917 0.43750000000000 0.14407295722161 87.620 > 9 13 Sr 0.03726497232917 0.68750000000000 0.14407295722161 87.620 > 9 14 Sr 0.53726497232917 0.68750000000000 0.14407295722161 87.620 > 9 15 Sr 0.03726497232917 0.93750000000000 0.14407295722161 87.620 > 9 16 Sr 0.53726497232917 0.93750000000000 0.14407295722161 87.620 > 9 17 La 0.28973740873241 0.18750000000000 0.65299882295217 138.905 > 17 18 La 0.78973740873241 0.18750000000000 0.65299882295217 138.905 > 17 19 La 0.28973740873241 0.43750000000000 0.65299882295217 138.905 > 17 20 La 0.78973740873241 0.43750000000000 0.65299882295217 138.905 > 17 21 La 0.28973740873241 0.68750000000000 0.65299882295217 138.905 > 17 22 La 0.78973740873241 0.68750000000000 0.65299882295217 138.905 > 17 23 La 0.28973740873241 0.93750000000000 0.65299882295217 138.905 > 17 24 La 0.78973740873241 0.93750000000000 0.65299882295217 138.905 > 17 25 La 0.21026259126759 0.06250000000000 0.34700117704783 138.905 > 25 26 La 0.71026259126759 0.06250000000000 0.34700117704783 138.905 > 25 27 La 0.21026259126759 0.31250000000000 0.34700117704783 138.905 > 25 28 La 0.71026259126759 0.31250000000000 0.34700117704783 138.905 > 25 29 La 0.21026259126759 0.56250000000000 0.34700117704783 138.905 > 25 30 La 0.71026259126759 0.56250000000000 0.34700117704783 138.905 > 25 31 La 0.21026259126759 0.81250000000000 0.34700117704783 138.905 > 25 32 La 0.71026259126759 0.81250000000000 0.34700117704783 138.905 > 25 33 I 0.47055578899793 0.18750000000000 0.67897532628972 126.904 > 33 34 I 0.97055578899793 0.18750000000000 0.67897532628972 126.904 > 33 35 I 0.47055578899793 0.43750000000000 0.67897532628972 126.904 > 33 36 I 0.97055578899793 0.43750000000000 0.67897532628972 126.904 > 33 37 I 0.47055578899793 0.68750000000000 0.67897532628972 126.904 > 33 38 I 0.97055578899793 0.68750000000000 0.67897532628972 126.904 > 33 39 I 0.47055578899793 0.93750000000000 0.67897532628972 126.904 > 33 40 I 0.97055578899793 0.93750000000000 0.67897532628972 126.904 > 33 41 I 0.41863602526450 0.06250000000000 0.07258379387631 126.904 > 41 42 I 0.91863602526450 0.06250000000000 0.07258379387631 126.904 > 41 43 I 0.41863602526450 0.31250000000000 0.07258379387631 126.904 > 41 44 I 0.91863602526450 0.31250000000000 0.07258379387631 126.904 > 41 45 I 0.41863602526450 0.56250000000000 0.07258379387631 126.904 > 41 46 I 0.91863602526450 0.56250000000000 0.07258379387631 126.904 > 41 47 I 0.41863602526450 0.81250000000000 0.07258379387631 126.904 > 41 48 I 0.91863602526450 0.81250000000000 0.07258379387631 126.904 > 41 49 I 0.34486424569571 0.06250000000000 0.51299999132672 126.904 > 49 50 I 0.84486424569571 0.06250000000000 0.51299999132672 126.904 > 49 51 I 0.34486424569571 0.31250000000000 0.51299999132672 126.904 > 49 52 I 0.84486424569571 0.31250000000000 0.51299999132672 126.904 > 49 53 I 0.34486424569571 0.56250000000000 0.51299999132672 126.904 > 49 54 I 0.84486424569571 0.56250000000000 0.51299999132672 126.904 > 49 55 I 0.34486424569571 0.81250000000000 0.51299999132672 126.904 > 49 56 I 0.84486424569571 0.81250000000000 0.51299999132672 126.904 > 49 57 I 0.31982352117277 0.18750000000000 0.86582788572868 126.904 > 57 58 I 0.81982352117277 0.18750000000000 0.86582788572868 126.904 > 57 59 I 0.31982352117277 0.43750000000000 0.86582788572868 126.904 > 57 60 I 0.81982352117277 0.43750000000000 0.86582788572868 126.904 > 57 61 I 0.31982352117277 0.68750000000000 0.86582788572868 126.904 > 57 62 I 0.81982352117277 0.68750000000000 0.86582788572868 126.904 > 57 63 I 0.31982352117277 0.93750000000000 0.86582788572868 126.904 > 57 64 I 0.81982352117277 0.93750000000000 0.86582788572868 126.904 > 57 65 I 0.32320210653612 0.18750000000000 0.28905077713793 126.904 > 65 66 I 0.82320210653612 0.18750000000000 0.28905077713793 126.904 > 65 67 I 0.32320210653612 0.43750000000000 0.28905077713793 126.904 > 65 68 I 0.82320210653612 0.43750000000000 0.28905077713793 126.904 > 65 69 I 0.32320210653612 0.68750000000000 0.28905077713793 126.904 > 65 70 I 0.82320210653612 0.68750000000000 0.28905077713793 126.904 > 65 71 I 0.32320210653612 0.93750000000000 0.28905077713793 126.904 > 65 72 I 0.82320210653612 0.93750000000000 0.28905077713793 126.904 > 65 73 I 0.17679789346388 0.06250000000000 0.71094922286207 126.904 > 73 74 I 0.67679789346388 0.06250000000000 0.71094922286207 126.904 > 73 75 I 0.17679789346388 0.31250000000000 0.71094922286207 126.904 > 73 76 I 0.67679789346388 0.31250000000000 0.71094922286207 126.904 > 73 77 I 0.17679789346388 0.56250000000000 0.71094922286207 126.904 > 73 78 I 0.67679789346388 0.56250000000000 0.71094922286207 126.904 > 73 79 I 0.17679789346388 0.81250000000000 0.71094922286207 126.904 > 73 80 I 0.67679789346388 0.81250000000000 0.71094922286207 126.904 > 73 81 I 0.18017647882723 0.06250000000000 0.13417211427132 126.904 > 81 82 I 0.68017647882723 0.06250000000000 0.13417211427132 126.904 > 81 83 I 0.18017647882723 0.31250000000000 0.13417211427132 126.904 > 81 84 I 0.68017647882723 0.31250000000000 0.13417211427132 126.904 > 81 85 I 0.18017647882723 0.56250000000000 0.13417211427132 126.904 > 81 86 I 0.68017647882723 0.56250000000000 0.13417211427132 126.904 > 81 87 I 0.18017647882723 0.81250000000000 0.13417211427132 126.904 > 81 88 I 0.68017647882723 0.81250000000000 0.13417211427132 126.904 > 81 89 I 0.15513575430429 0.18750000000000 0.48700000867329 126.904 > 89 90 I 0.65513575430429 0.18750000000000 0.48700000867329 126.904 > 89 91 I 0.15513575430429 0.43750000000000 0.48700000867329 126.904 > 89 92 I 0.65513575430429 0.43750000000000 0.48700000867329 126.904 > 89 93 I 0.15513575430429 0.68750000000000 0.48700000867329 126.904 > 89 94 I 0.65513575430429 0.68750000000000 0.48700000867329 126.904 > 89 95 I 0.15513575430429 0.93750000000000 0.48700000867329 126.904 > 89 96 I 0.65513575430429 0.93750000000000 0.48700000867329 126.904 > 89 97 I 0.08136397473550 0.18750000000000 0.92741620612369 126.904 > 97 98 I 0.58136397473550 0.18750000000000 0.92741620612369 126.904 > 97 99 I 0.08136397473550 0.43750000000000 0.92741620612369 126.904 > 97 100 I 0.58136397473550 0.43750000000000 0.92741620612369 126.904 > 97 101 I 0.08136397473550 0.68750000000000 0.92741620612369 126.904 > 97 102 I 0.58136397473550 0.68750000000000 0.92741620612369 126.904 > 97 103 I 0.08136397473550 0.93750000000000 0.92741620612369 126.904 > 97 104 I 0.58136397473550 0.93750000000000 0.92741620612369 126.904 > 97 105 I 0.02944421100207 0.06250000000000 0.32102467371028 126.904 > 105 106 I 0.52944421100207 0.06250000000000 0.32102467371028 126.904 > 105 107 I 0.02944421100207 0.31250000000000 0.32102467371028 126.904 > 105 108 I 0.52944421100207 0.31250000000000 0.32102467371028 126.904 > 105 109 I 0.02944421100207 0.56250000000000 0.32102467371028 126.904 > 105 110 I 0.52944421100207 0.56250000000000 0.32102467371028 126.904 > 105 111 I 0.02944421100207 0.81250000000000 0.32102467371028 126.904 > 105 112 I 0.52944421100207 0.81250000000000 0.32102467371028 126.904 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2895912 0.0000000 0.3125997 0.0000000 4.6037046 0.0000000 0.3125666 0.0000000 4.5824146 -------------------------- Born effective charges -------------------------- 1 Sr 2.0321422 0.0000000 0.3468803 0.0000000 2.7684652 0.0000000 0.3858229 0.0000000 2.4445246 2 Sr 2.0321422 0.0000000 0.3468803 0.0000000 2.7684652 0.0000000 0.3858229 0.0000000 2.4445246 3 La 2.9518765 0.0000000 0.5361548 0.0000000 3.8628904 0.0000000 0.4753297 0.0000000 3.4767973 4 La 2.9518765 0.0000000 0.5361548 0.0000000 3.8628904 0.0000000 0.4753297 0.0000000 3.4767973 5 I -1.5147762 0.0000000 -0.3597635 0.0000000 -1.0077201 0.0000000 -0.3285902 0.0000000 -1.0097596 6 I -0.9521564 0.0000000 -0.2462595 0.0000000 -1.2581346 0.0000000 -0.2263894 0.0000000 -1.5118946 7 I -0.5079094 0.0000000 -0.2092652 0.0000000 -1.4508524 0.0000000 -0.1907923 0.0000000 -1.3911904 8 I -0.8841240 0.0000000 -0.3686331 0.0000000 -1.0222418 0.0000000 -0.4481139 0.0000000 -1.4495121 9 I -1.1250526 0.0000000 0.3008863 0.0000000 -1.8924067 0.0000000 0.3327333 0.0000000 -0.5589652 10 I -1.1250526 0.0000000 0.3008863 0.0000000 -1.8924067 0.0000000 0.3327333 0.0000000 -0.5589652 11 I -0.8841240 0.0000000 -0.3686331 0.0000000 -1.0222418 0.0000000 -0.4481139 0.0000000 -1.4495121 12 I -0.5079094 0.0000000 -0.2092652 0.0000000 -1.4508524 0.0000000 -0.1907923 0.0000000 -1.3911904 13 I -0.9521564 0.0000000 -0.2462595 0.0000000 -1.2581346 0.0000000 -0.2263894 0.0000000 -1.5118946 14 I -1.5147762 0.0000000 -0.3597635 0.0000000 -1.0077201 0.0000000 -0.3285902 0.0000000 -1.0097596 ---------------------------------------------------------------------------- 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] [-0.0002 0.0000 0.0100] [ 0.0002 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] [-0.0002 0.0000 0.0100] [ 0.0002 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] [-0.0002 0.0000 0.0100] [ 0.0002 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] [-0.0002 0.0000 0.0100] [ 0.0002 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] [-0.0002 0.0000 0.0100] [ 0.0002 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] [-0.0002 0.0000 0.0100] [ 0.0002 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] [-0.0002 0.0000 0.0100] [ 0.0002 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yxx) -0.00000001 (yxx) -0.00000001 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 23:48:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:48:16]------------------------- 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 8.744073050866506 0.000000000000000 0.000000000000000 b 0.000000000000000 4.570360750000000 0.000000000000000 c -0.281506480906799 0.000000000000000 14.712977548379515 Atomic positions (fractional): 1 Sr 0.92547005534166 0.25000000000000 0.85592704277839 87.620 2 Sr 0.07452994465834 0.75000000000000 0.14407295722161 87.620 3 La 0.57947481746481 0.75000000000000 0.65299882295217 138.905 4 La 0.42052518253519 0.25000000000000 0.34700117704783 138.905 5 I 0.94111157799585 0.75000000000000 0.67897532628972 126.904 6 I 0.83727205052901 0.25000000000000 0.07258379387631 126.904 7 I 0.68972849139143 0.25000000000000 0.51299999132672 126.904 8 I 0.63964704234553 0.75000000000000 0.86582788572868 126.904 9 I 0.64640421307224 0.75000000000000 0.28905077713793 126.904 10 I 0.35359578692776 0.25000000000000 0.71094922286207 126.904 11 I 0.36035295765447 0.25000000000000 0.13417211427132 126.904 12 I 0.31027150860857 0.75000000000000 0.48700000867329 126.904 13 I 0.16272794947099 0.75000000000000 0.92741620612369 126.904 14 I 0.05888842200415 0.25000000000000 0.32102467371028 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.488146101733012 0.000000000000000 0.000000000000000 b 0.000000000000000 18.281442999999999 0.000000000000000 c -0.281506480906799 0.000000000000000 14.712977548379515 Atomic positions (fractional): 1 Sr 0.46273502767083 0.06250000000000 0.85592704277839 87.620 > 1 2 Sr 0.96273502767083 0.06250000000000 0.85592704277839 87.620 > 1 3 Sr 0.46273502767083 0.31250000000000 0.85592704277839 87.620 > 1 4 Sr 0.96273502767083 0.31250000000000 0.85592704277839 87.620 > 1 5 Sr 0.46273502767083 0.56250000000000 0.85592704277839 87.620 > 1 6 Sr 0.96273502767083 0.56250000000000 0.85592704277839 87.620 > 1 7 Sr 0.46273502767083 0.81250000000000 0.85592704277839 87.620 > 1 8 Sr 0.96273502767083 0.81250000000000 0.85592704277839 87.620 > 1 9 Sr 0.03726497232917 0.18750000000000 0.14407295722161 87.620 > 9 10 Sr 0.53726497232917 0.18750000000000 0.14407295722161 87.620 > 9 11 Sr 0.03726497232917 0.43750000000000 0.14407295722161 87.620 > 9 12 Sr 0.53726497232917 0.43750000000000 0.14407295722161 87.620 > 9 13 Sr 0.03726497232917 0.68750000000000 0.14407295722161 87.620 > 9 14 Sr 0.53726497232917 0.68750000000000 0.14407295722161 87.620 > 9 15 Sr 0.03726497232917 0.93750000000000 0.14407295722161 87.620 > 9 16 Sr 0.53726497232917 0.93750000000000 0.14407295722161 87.620 > 9 17 La 0.28973740873241 0.18750000000000 0.65299882295217 138.905 > 17 18 La 0.78973740873241 0.18750000000000 0.65299882295217 138.905 > 17 19 La 0.28973740873241 0.43750000000000 0.65299882295217 138.905 > 17 20 La 0.78973740873241 0.43750000000000 0.65299882295217 138.905 > 17 21 La 0.28973740873241 0.68750000000000 0.65299882295217 138.905 > 17 22 La 0.78973740873241 0.68750000000000 0.65299882295217 138.905 > 17 23 La 0.28973740873241 0.93750000000000 0.65299882295217 138.905 > 17 24 La 0.78973740873241 0.93750000000000 0.65299882295217 138.905 > 17 25 La 0.21026259126759 0.06250000000000 0.34700117704783 138.905 > 25 26 La 0.71026259126759 0.06250000000000 0.34700117704783 138.905 > 25 27 La 0.21026259126759 0.31250000000000 0.34700117704783 138.905 > 25 28 La 0.71026259126759 0.31250000000000 0.34700117704783 138.905 > 25 29 La 0.21026259126759 0.56250000000000 0.34700117704783 138.905 > 25 30 La 0.71026259126759 0.56250000000000 0.34700117704783 138.905 > 25 31 La 0.21026259126759 0.81250000000000 0.34700117704783 138.905 > 25 32 La 0.71026259126759 0.81250000000000 0.34700117704783 138.905 > 25 33 I 0.47055578899793 0.18750000000000 0.67897532628972 126.904 > 33 34 I 0.97055578899793 0.18750000000000 0.67897532628972 126.904 > 33 35 I 0.47055578899793 0.43750000000000 0.67897532628972 126.904 > 33 36 I 0.97055578899793 0.43750000000000 0.67897532628972 126.904 > 33 37 I 0.47055578899793 0.68750000000000 0.67897532628972 126.904 > 33 38 I 0.97055578899793 0.68750000000000 0.67897532628972 126.904 > 33 39 I 0.47055578899793 0.93750000000000 0.67897532628972 126.904 > 33 40 I 0.97055578899793 0.93750000000000 0.67897532628972 126.904 > 33 41 I 0.41863602526450 0.06250000000000 0.07258379387631 126.904 > 41 42 I 0.91863602526450 0.06250000000000 0.07258379387631 126.904 > 41 43 I 0.41863602526450 0.31250000000000 0.07258379387631 126.904 > 41 44 I 0.91863602526450 0.31250000000000 0.07258379387631 126.904 > 41 45 I 0.41863602526450 0.56250000000000 0.07258379387631 126.904 > 41 46 I 0.91863602526450 0.56250000000000 0.07258379387631 126.904 > 41 47 I 0.41863602526450 0.81250000000000 0.07258379387631 126.904 > 41 48 I 0.91863602526450 0.81250000000000 0.07258379387631 126.904 > 41 49 I 0.34486424569571 0.06250000000000 0.51299999132672 126.904 > 49 50 I 0.84486424569571 0.06250000000000 0.51299999132672 126.904 > 49 51 I 0.34486424569571 0.31250000000000 0.51299999132672 126.904 > 49 52 I 0.84486424569571 0.31250000000000 0.51299999132672 126.904 > 49 53 I 0.34486424569571 0.56250000000000 0.51299999132672 126.904 > 49 54 I 0.84486424569571 0.56250000000000 0.51299999132672 126.904 > 49 55 I 0.34486424569571 0.81250000000000 0.51299999132672 126.904 > 49 56 I 0.84486424569571 0.81250000000000 0.51299999132672 126.904 > 49 57 I 0.31982352117277 0.18750000000000 0.86582788572868 126.904 > 57 58 I 0.81982352117277 0.18750000000000 0.86582788572868 126.904 > 57 59 I 0.31982352117277 0.43750000000000 0.86582788572868 126.904 > 57 60 I 0.81982352117277 0.43750000000000 0.86582788572868 126.904 > 57 61 I 0.31982352117277 0.68750000000000 0.86582788572868 126.904 > 57 62 I 0.81982352117277 0.68750000000000 0.86582788572868 126.904 > 57 63 I 0.31982352117277 0.93750000000000 0.86582788572868 126.904 > 57 64 I 0.81982352117277 0.93750000000000 0.86582788572868 126.904 > 57 65 I 0.32320210653612 0.18750000000000 0.28905077713793 126.904 > 65 66 I 0.82320210653612 0.18750000000000 0.28905077713793 126.904 > 65 67 I 0.32320210653612 0.43750000000000 0.28905077713793 126.904 > 65 68 I 0.82320210653612 0.43750000000000 0.28905077713793 126.904 > 65 69 I 0.32320210653612 0.68750000000000 0.28905077713793 126.904 > 65 70 I 0.82320210653612 0.68750000000000 0.28905077713793 126.904 > 65 71 I 0.32320210653612 0.93750000000000 0.28905077713793 126.904 > 65 72 I 0.82320210653612 0.93750000000000 0.28905077713793 126.904 > 65 73 I 0.17679789346388 0.06250000000000 0.71094922286207 126.904 > 73 74 I 0.67679789346388 0.06250000000000 0.71094922286207 126.904 > 73 75 I 0.17679789346388 0.31250000000000 0.71094922286207 126.904 > 73 76 I 0.67679789346388 0.31250000000000 0.71094922286207 126.904 > 73 77 I 0.17679789346388 0.56250000000000 0.71094922286207 126.904 > 73 78 I 0.67679789346388 0.56250000000000 0.71094922286207 126.904 > 73 79 I 0.17679789346388 0.81250000000000 0.71094922286207 126.904 > 73 80 I 0.67679789346388 0.81250000000000 0.71094922286207 126.904 > 73 81 I 0.18017647882723 0.06250000000000 0.13417211427132 126.904 > 81 82 I 0.68017647882723 0.06250000000000 0.13417211427132 126.904 > 81 83 I 0.18017647882723 0.31250000000000 0.13417211427132 126.904 > 81 84 I 0.68017647882723 0.31250000000000 0.13417211427132 126.904 > 81 85 I 0.18017647882723 0.56250000000000 0.13417211427132 126.904 > 81 86 I 0.68017647882723 0.56250000000000 0.13417211427132 126.904 > 81 87 I 0.18017647882723 0.81250000000000 0.13417211427132 126.904 > 81 88 I 0.68017647882723 0.81250000000000 0.13417211427132 126.904 > 81 89 I 0.15513575430429 0.18750000000000 0.48700000867329 126.904 > 89 90 I 0.65513575430429 0.18750000000000 0.48700000867329 126.904 > 89 91 I 0.15513575430429 0.43750000000000 0.48700000867329 126.904 > 89 92 I 0.65513575430429 0.43750000000000 0.48700000867329 126.904 > 89 93 I 0.15513575430429 0.68750000000000 0.48700000867329 126.904 > 89 94 I 0.65513575430429 0.68750000000000 0.48700000867329 126.904 > 89 95 I 0.15513575430429 0.93750000000000 0.48700000867329 126.904 > 89 96 I 0.65513575430429 0.93750000000000 0.48700000867329 126.904 > 89 97 I 0.08136397473550 0.18750000000000 0.92741620612369 126.904 > 97 98 I 0.58136397473550 0.18750000000000 0.92741620612369 126.904 > 97 99 I 0.08136397473550 0.43750000000000 0.92741620612369 126.904 > 97 100 I 0.58136397473550 0.43750000000000 0.92741620612369 126.904 > 97 101 I 0.08136397473550 0.68750000000000 0.92741620612369 126.904 > 97 102 I 0.58136397473550 0.68750000000000 0.92741620612369 126.904 > 97 103 I 0.08136397473550 0.93750000000000 0.92741620612369 126.904 > 97 104 I 0.58136397473550 0.93750000000000 0.92741620612369 126.904 > 97 105 I 0.02944421100207 0.06250000000000 0.32102467371028 126.904 > 105 106 I 0.52944421100207 0.06250000000000 0.32102467371028 126.904 > 105 107 I 0.02944421100207 0.31250000000000 0.32102467371028 126.904 > 105 108 I 0.52944421100207 0.31250000000000 0.32102467371028 126.904 > 105 109 I 0.02944421100207 0.56250000000000 0.32102467371028 126.904 > 105 110 I 0.52944421100207 0.56250000000000 0.32102467371028 126.904 > 105 111 I 0.02944421100207 0.81250000000000 0.32102467371028 126.904 > 105 112 I 0.52944421100207 0.81250000000000 0.32102467371028 126.904 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2895912 0.0000000 0.3125997 0.0000000 4.6037046 0.0000000 0.3125666 0.0000000 4.5824146 -------------------------- Born effective charges -------------------------- 1 Sr 2.0321422 0.0000000 0.3468803 0.0000000 2.7684652 0.0000000 0.3858229 0.0000000 2.4445246 2 Sr 2.0321422 0.0000000 0.3468803 0.0000000 2.7684652 0.0000000 0.3858229 0.0000000 2.4445246 3 La 2.9518765 0.0000000 0.5361548 0.0000000 3.8628904 0.0000000 0.4753297 0.0000000 3.4767973 4 La 2.9518765 0.0000000 0.5361548 0.0000000 3.8628904 0.0000000 0.4753297 0.0000000 3.4767973 5 I -1.5147762 0.0000000 -0.3597635 0.0000000 -1.0077201 0.0000000 -0.3285902 0.0000000 -1.0097596 6 I -0.9521564 0.0000000 -0.2462595 0.0000000 -1.2581346 0.0000000 -0.2263894 0.0000000 -1.5118946 7 I -0.5079094 0.0000000 -0.2092652 0.0000000 -1.4508524 0.0000000 -0.1907923 0.0000000 -1.3911904 8 I -0.8841240 0.0000000 -0.3686331 0.0000000 -1.0222418 0.0000000 -0.4481139 0.0000000 -1.4495121 9 I -1.1250526 0.0000000 0.3008863 0.0000000 -1.8924067 0.0000000 0.3327333 0.0000000 -0.5589652 10 I -1.1250526 0.0000000 0.3008863 0.0000000 -1.8924067 0.0000000 0.3327333 0.0000000 -0.5589652 11 I -0.8841240 0.0000000 -0.3686331 0.0000000 -1.0222418 0.0000000 -0.4481139 0.0000000 -1.4495121 12 I -0.5079094 0.0000000 -0.2092652 0.0000000 -1.4508524 0.0000000 -0.1907923 0.0000000 -1.3911904 13 I -0.9521564 0.0000000 -0.2462595 0.0000000 -1.2581346 0.0000000 -0.2263894 0.0000000 -1.5118946 14 I -1.5147762 0.0000000 -0.3597635 0.0000000 -1.0077201 0.0000000 -0.3285902 0.0000000 -1.0097596 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yxx) -0.00000001 (yxx) -0.00000001 (yxx) 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: 0.50, Number of G-points: 303, 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: 6.10e-05 6.10e-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 0.640 ( 0.000 0.000 0.000) 0.000 0.726 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.578 ( 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: 6.10e-05 6.10e-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| 0.221 ( 11.094 0.000 8.452) 13.947 0.234 ( 11.641 0.000 0.575) 11.655 0.316 ( 15.565 0.000 15.073) 21.667 0.610 ( -1.169 0.000 -5.895) 6.010 0.810 ( 5.844 0.000 11.213) 12.644 0.832 ( -4.893 0.000 -11.230) 12.250 1.035 ( 4.543 0.000 8.920) 10.010 1.206 ( -1.126 0.000 -6.609) 6.704 1.218 ( -0.699 0.000 -0.175) 0.721 1.226 ( -0.406 0.000 0.990) 1.070 1.285 ( -7.059 0.000 -10.930) 13.012 1.419 ( -2.285 0.000 -2.316) 3.254 1.423 ( -1.305 0.000 -1.605) 2.069 1.518 ( 1.604 0.000 3.869) 4.188 1.761 ( 0.632 0.000 0.613) 0.881 1.787 ( 0.118 0.000 -0.312) 0.334 1.787 ( 4.689 0.000 6.886) 8.331 1.941 ( 1.140 0.000 1.252) 1.693 1.986 ( -1.092 0.000 -0.624) 1.257 2.098 ( 0.500 0.000 0.133) 0.518 2.372 ( -1.217 0.000 -1.274) 1.762 2.423 ( -1.093 0.000 -0.481) 1.194 2.488 ( 0.160 0.000 0.001) 0.160 2.501 ( 0.140 0.000 0.001) 0.140 2.528 ( 0.631 0.000 2.604) 2.679 2.613 ( -1.667 0.000 -0.379) 1.710 2.700 ( -0.573 0.000 1.318) 1.437 2.817 ( -1.060 0.000 -0.737) 1.291 3.038 ( -1.101 0.000 0.007) 1.101 3.144 ( -0.016 0.000 -0.003) 0.016 3.169 ( -0.034 0.000 0.002) 0.034 3.192 ( -1.290 0.000 0.004) 1.290 3.238 ( -0.384 0.000 -0.172) 0.421 3.372 ( -4.994 0.000 4.932) 7.019 3.473 ( -0.106 0.000 0.002) 0.106 3.534 ( 0.059 0.000 -0.001) 0.059 3.807 ( -0.598 0.000 18.904) 18.913 3.902 ( 2.334 0.000 7.797) 8.139 4.174 ( 0.058 0.000 -1.762) 1.762 4.290 ( 1.757 0.000 -1.116) 2.081 4.599 ( 2.003 0.000 2.754) 3.405 4.888 ( 0.361 0.000 -11.443) 11.449 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.422 ( 9.510 0.000 8.798) 12.956 0.429 ( 8.369 0.000 -1.965) 8.596 0.592 ( 12.316 0.000 16.008) 20.198 0.601 ( -0.116 0.000 -0.923) 0.931 0.728 ( -5.691 0.000 -10.761) 12.173 0.911 ( 3.006 0.000 7.479) 8.061 1.116 ( 3.405 0.000 5.449) 6.425 1.131 ( -5.989 0.000 -11.620) 13.072 1.175 ( -2.810 0.000 -9.535) 9.940 1.193 ( -1.498 0.000 -0.649) 1.632 1.234 ( 1.233 0.000 3.292) 3.515 1.360 ( -3.518 0.000 -4.195) 5.475 1.414 ( 0.093 0.000 1.555) 1.558 1.544 ( 0.876 0.000 1.414) 1.663 1.774 ( 0.653 0.000 0.812) 1.042 1.788 ( 0.021 0.000 -0.557) 0.557 1.844 ( 1.040 0.000 2.709) 2.902 1.947 ( -0.772 0.000 -0.877) 1.168 2.013 ( 3.585 0.000 4.225) 5.541 2.100 ( -0.343 0.000 -1.028) 1.084 2.350 ( -0.636 0.000 -0.054) 0.638 2.401 ( -1.207 0.000 -1.882) 2.236 2.491 ( 0.159 0.000 0.001) 0.159 2.504 ( 0.140 0.000 0.001) 0.140 2.539 ( 0.443 0.000 1.966) 2.015 2.585 ( -1.036 0.000 0.326) 1.086 2.675 ( -1.903 0.000 -1.059) 2.178 2.798 ( -0.689 0.000 -0.468) 0.833 3.014 ( -1.172 0.000 0.025) 1.172 3.143 ( -0.016 0.000 -0.003) 0.016 3.169 ( -0.034 0.000 0.002) 0.034 3.169 ( -0.914 0.000 0.017) 0.914 3.229 ( -0.433 0.000 -0.131) 0.453 3.282 ( -3.768 0.000 0.208) 3.774 3.471 ( -0.103 0.000 0.002) 0.103 3.535 ( 0.057 0.000 -0.001) 0.057 3.817 ( 0.676 0.000 9.565) 9.588 3.930 ( 0.523 0.000 1.236) 1.342 4.166 ( -0.334 0.000 -2.111) 2.137 4.327 ( 1.459 0.000 -1.389) 2.015 4.649 ( 2.653 0.000 3.523) 4.411 4.888 ( -0.000 0.000 -5.467) 5.467 ======================= Grid point 3 (4/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.523 ( 0.000 0.000 0.000) 0.000 0.564 ( 0.000 0.000 -0.000) 0.000 0.591 ( 0.000 0.000 -0.000) 0.000 0.624 ( 0.000 0.000 0.000) 0.000 0.756 ( 0.000 0.000 0.000) 0.000 0.893 ( -0.000 0.000 -0.000) 0.000 1.094 ( 0.000 0.000 -0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.158 ( -0.000 0.000 -0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 -0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 -0.000) 0.000 1.552 ( 0.000 0.000 -0.000) 0.000 1.783 ( 0.000 0.000 -0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 -0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 -0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 -0.000) 0.000 2.493 ( 0.000 0.000 -0.000) 0.000 2.505 ( 0.000 0.000 -0.000) 0.000 2.547 ( 0.000 0.000 -0.000) 0.000 2.574 ( 0.000 0.000 -0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 -0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 -0.000) 0.000 3.168 ( 0.000 0.000 -0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 -0.000) 0.000 3.470 ( 0.000 0.000 -0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 -0.000) 0.000 4.163 ( 0.000 0.000 -0.000) 0.000 4.339 ( 0.000 0.000 -0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.886 ( 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: 6.10e-05 6.10e-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| 0.177 ( 0.000 8.866 0.000) 8.866 0.326 ( 0.000 16.532 0.000) 16.532 0.471 ( 0.000 22.866 0.000) 22.866 0.672 ( 0.000 3.498 0.000) 3.498 0.745 ( 0.000 2.232 0.000) 2.232 0.955 ( 0.000 3.200 0.000) 3.200 0.998 ( 0.000 2.460 0.000) 2.460 1.145 ( 0.000 -2.993 0.000) 2.993 1.220 ( 0.000 0.179 0.000) 0.179 1.341 ( 0.000 6.032 0.000) 6.032 1.401 ( 0.000 3.847 0.000) 3.847 1.473 ( 0.000 3.770 0.000) 3.770 1.511 ( 0.000 2.453 0.000) 2.453 1.522 ( 0.000 6.277 0.000) 6.277 1.717 ( 0.000 0.141 0.000) 0.141 1.792 ( 0.000 0.731 0.000) 0.731 1.838 ( 0.000 4.520 0.000) 4.520 1.930 ( 0.000 0.080 0.000) 0.080 1.987 ( 0.000 -1.400 0.000) 1.400 2.066 ( 0.000 -1.963 0.000) 1.963 2.368 ( 0.000 -1.090 0.000) 1.090 2.411 ( 0.000 -1.791 0.000) 1.791 2.456 ( 0.000 -2.359 0.000) 2.359 2.514 ( 0.000 1.361 0.000) 1.361 2.567 ( 0.000 2.625 0.000) 2.625 2.629 ( 0.000 -0.327 0.000) 0.327 2.654 ( 0.000 -2.304 0.000) 2.304 2.806 ( 0.000 -2.090 0.000) 2.090 3.034 ( 0.000 -1.361 0.000) 1.361 3.184 ( 0.000 -2.096 0.000) 2.096 3.188 ( 0.000 2.785 0.000) 2.785 3.239 ( 0.000 0.378 0.000) 0.378 3.323 ( 0.000 1.492 0.000) 1.492 3.331 ( 0.000 -2.421 0.000) 2.421 3.536 ( 0.000 -0.801 0.000) 0.801 3.654 ( 0.000 7.391 0.000) 7.391 3.812 ( 0.000 -2.133 0.000) 2.133 4.149 ( 0.000 -1.386 0.000) 1.386 4.238 ( 0.000 -3.529 0.000) 3.529 4.457 ( 0.000 -0.104 0.000) 0.104 4.491 ( 0.000 -6.838 0.000) 6.838 4.518 ( 0.000 -5.418 0.000) 5.418 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.17 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.262 ( 7.125 5.750 -1.259) 9.242 0.350 ( 4.956 12.055 1.905) 13.172 0.594 ( 9.186 18.230 10.417) 22.917 0.642 ( -1.287 3.505 -4.918) 6.174 0.807 ( 2.795 1.866 2.431) 4.148 0.896 ( -1.455 3.524 -1.998) 4.304 1.075 ( 4.492 2.005 7.353) 8.847 1.144 ( 0.133 -1.203 -2.092) 2.416 1.231 ( 0.743 0.501 0.752) 1.170 1.316 ( -3.307 5.337 -5.837) 8.573 1.341 ( -4.711 5.308 -7.065) 10.014 1.441 ( -3.110 2.466 -3.592) 5.353 1.484 ( -0.415 4.733 -0.045) 4.751 1.536 ( 0.632 3.780 1.398) 4.080 1.773 ( 3.001 0.075 4.460) 5.377 1.798 ( 1.324 1.895 1.696) 2.868 1.849 ( 0.864 4.093 1.031) 4.308 1.934 ( 0.506 -0.374 0.209) 0.663 1.977 ( -0.371 -0.379 0.421) 0.677 2.073 ( 0.416 -2.285 -0.190) 2.330 2.355 ( -1.336 -1.127 -3.051) 3.516 2.392 ( -0.951 -2.099 -0.441) 2.346 2.475 ( 1.088 -1.630 1.676) 2.579 2.515 ( 0.147 1.424 0.162) 1.441 2.564 ( -0.323 2.253 0.554) 2.343 2.602 ( -1.547 -0.475 0.143) 1.625 2.669 ( 0.178 -2.234 0.913) 2.420 2.793 ( -1.156 -2.125 -0.641) 2.503 3.023 ( -1.064 -1.311 0.017) 1.688 3.170 ( -1.168 -1.923 0.019) 2.250 3.189 ( 0.082 2.752 0.346) 2.775 3.235 ( -0.441 0.374 -0.319) 0.660 3.274 ( -2.570 3.239 -3.426) 5.370 3.333 ( -1.947 -1.487 1.942) 3.127 3.511 ( -1.707 0.486 0.450) 1.831 3.623 ( -1.793 7.157 0.279) 7.384 3.830 ( 0.712 -1.332 -0.409) 1.565 4.073 ( -11.553 10.390 13.393) 20.513 4.160 ( -0.863 -0.877 -3.085) 3.322 4.267 ( 2.177 -1.226 1.518) 2.924 4.527 ( 1.472 -6.792 1.896) 7.204 4.724 ( 5.667 -11.968 -6.968) 14.963 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.33 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.421 ( 8.855 1.760 1.289) 9.120 0.478 ( 6.757 5.801 4.087) 9.799 0.624 ( -0.690 2.470 -1.424) 2.934 0.720 ( -1.896 5.501 -4.624) 7.432 0.814 ( 5.363 11.436 7.766) 14.828 0.960 ( 4.324 3.688 9.157) 10.777 1.128 ( 0.423 -1.361 -2.868) 3.203 1.167 ( 1.926 4.134 2.261) 5.090 1.187 ( -5.985 5.290 -11.909) 14.340 1.252 ( 0.288 1.319 0.768) 1.553 1.282 ( -1.940 6.022 -2.433) 6.779 1.391 ( -2.476 1.903 -3.063) 4.375 1.469 ( -0.702 5.494 0.189) 5.542 1.550 ( 0.607 2.152 0.714) 2.347 1.797 ( 0.579 1.504 1.302) 2.072 1.830 ( 0.849 2.929 0.636) 3.115 1.860 ( 0.062 1.841 1.046) 2.118 1.937 ( -0.406 -0.772 -0.509) 1.010 2.008 ( 3.140 0.044 3.581) 4.763 2.076 ( -0.053 -2.095 -0.809) 2.246 2.326 ( -1.214 -1.765 -1.609) 2.679 2.379 ( -0.547 -1.586 -1.028) 1.967 2.493 ( 0.825 -0.814 1.149) 1.632 2.519 ( 0.191 1.520 -0.009) 1.531 2.557 ( -0.401 1.507 0.842) 1.773 2.578 ( -0.989 -0.485 0.374) 1.163 2.654 ( -1.488 -1.700 -0.437) 2.301 2.773 ( -0.719 -2.222 -0.436) 2.376 3.000 ( -1.160 -1.235 0.001) 1.694 3.150 ( -0.810 -1.755 0.013) 1.933 3.191 ( 0.041 2.555 0.432) 2.592 3.222 ( -0.832 0.731 -0.746) 1.335 3.238 ( -1.055 3.173 -1.305) 3.590 3.279 ( -2.690 1.096 0.326) 2.923 3.492 ( -0.506 0.752 0.273) 0.947 3.600 ( -0.717 5.858 0.041) 5.902 3.830 ( -0.249 0.266 2.216) 2.246 3.970 ( -1.827 4.283 5.840) 7.469 4.142 ( -0.747 -1.921 -2.432) 3.188 4.313 ( 1.703 -0.763 -0.698) 1.993 4.569 ( 2.409 -7.672 2.947) 8.565 4.778 ( 1.272 -9.984 -4.129) 10.878 ======================= Grid point 10 (8/60) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.533 ( 0.000 0.781 -0.000) 0.781 0.600 ( -4.573 2.248 -5.064) 7.184 0.600 ( 4.572 2.303 5.064) 7.201 0.625 ( 0.000 3.838 0.000) 3.838 0.931 ( 0.000 12.739 0.000) 12.739 0.975 ( 0.000 6.730 -0.000) 6.730 1.116 ( -0.000 2.371 -0.000) 2.371 1.125 ( 0.000 1.206 0.000) 1.206 1.195 ( 0.000 3.366 0.000) 3.366 1.234 ( 0.000 3.636 -0.000) 3.636 1.288 ( 0.000 3.252 0.000) 3.252 1.355 ( -0.000 3.109 -0.000) 3.109 1.463 ( -0.000 4.754 -0.000) 4.754 1.556 ( 0.000 1.844 0.000) 1.844 1.803 ( 0.000 1.655 0.000) 1.655 1.836 ( -0.000 3.631 -0.000) 3.631 1.860 ( 0.000 1.117 0.000) 1.117 1.931 ( 0.000 -0.518 0.000) 0.518 2.048 ( 0.000 -0.653 0.000) 0.653 2.073 ( -0.000 -1.645 -0.000) 1.645 2.314 ( 0.000 -2.270 0.000) 2.270 2.373 ( -0.000 -1.105 -0.000) 1.105 2.505 ( -0.000 -0.545 -0.000) 0.545 2.519 ( 0.000 1.740 0.000) 1.740 2.552 ( 0.000 0.983 0.000) 0.983 2.567 ( -0.000 -0.672 -0.000) 0.672 2.635 ( 0.000 -1.216 0.000) 1.216 2.767 ( -0.000 -2.239 -0.000) 2.239 2.987 ( -0.000 -1.205 -0.000) 1.205 3.142 ( 0.000 -1.713 0.000) 1.713 3.190 ( -0.000 2.041 -0.000) 2.041 3.213 ( 0.000 1.202 0.000) 1.202 3.229 ( -0.000 2.412 0.000) 2.412 3.252 ( -0.000 2.408 -0.000) 2.408 3.487 ( 0.000 0.654 -0.000) 0.654 3.593 ( -0.000 5.342 0.000) 5.342 3.829 ( 0.000 0.074 0.000) 0.074 3.957 ( 0.000 2.477 -0.000) 2.477 4.135 ( -0.000 -2.291 -0.000) 2.291 4.327 ( 0.000 -0.622 0.000) 0.622 4.597 ( 0.000 -7.829 -0.000) 7.829 4.788 ( 0.000 -9.303 -0.000) 9.303 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.351 ( 0.000 8.573 0.000) 8.573 0.655 ( 0.000 16.371 0.000) 16.371 0.775 ( 0.000 6.716 0.000) 6.716 0.809 ( 0.000 3.485 0.000) 3.485 0.895 ( 0.000 18.706 0.000) 18.706 0.990 ( 0.000 0.739 0.000) 0.739 1.023 ( 0.000 0.039 0.000) 0.039 1.114 ( 0.000 0.104 0.000) 0.104 1.249 ( 0.000 2.751 0.000) 2.751 1.462 ( 0.000 5.959 0.000) 5.959 1.496 ( 0.000 4.799 0.000) 4.799 1.585 ( 0.000 6.859 0.000) 6.859 1.595 ( 0.000 6.063 0.000) 6.063 1.665 ( 0.000 6.799 0.000) 6.799 1.737 ( 0.000 2.387 0.000) 2.387 1.794 ( 0.000 -0.500 0.000) 0.500 1.932 ( 0.000 3.865 0.000) 3.865 1.947 ( 0.000 1.393 0.000) 1.393 1.955 ( 0.000 -1.407 0.000) 1.407 2.025 ( 0.000 -1.252 0.000) 1.252 2.348 ( 0.000 -1.123 0.000) 1.123 2.379 ( 0.000 -1.439 0.000) 1.439 2.414 ( 0.000 -1.585 0.000) 1.585 2.527 ( 0.000 -0.109 0.000) 0.109 2.581 ( 0.000 -1.552 0.000) 1.552 2.619 ( 0.000 -0.751 0.000) 0.751 2.642 ( 0.000 1.537 0.000) 1.537 2.753 ( 0.000 -3.095 0.000) 3.095 3.004 ( 0.000 -1.414 0.000) 1.414 3.130 ( 0.000 -3.141 0.000) 3.141 3.190 ( 0.000 -1.855 0.000) 1.855 3.263 ( 0.000 -0.604 0.000) 0.604 3.296 ( 0.000 -0.241 0.000) 0.241 3.344 ( 0.000 0.335 0.000) 0.335 3.531 ( 0.000 0.915 0.000) 0.915 3.742 ( 0.000 -4.767 0.000) 4.767 3.801 ( 0.000 5.929 0.000) 5.929 4.118 ( 0.000 -2.015 0.000) 2.015 4.168 ( 0.000 -2.312 0.000) 2.312 4.311 ( 0.000 -10.430 0.000) 10.430 4.361 ( 0.000 -7.359 0.000) 7.359 4.477 ( 0.000 0.279 0.000) 0.279 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.17 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.390 ( 3.713 6.899 0.308) 7.841 0.636 ( -0.505 15.172 -2.342) 15.361 0.734 ( -2.134 5.564 -4.664) 7.567 0.877 ( 2.297 5.398 0.034) 5.866 0.912 ( 0.395 4.630 1.175) 4.794 0.985 ( 4.134 12.031 5.995) 14.064 1.068 ( 2.888 -0.467 3.779) 4.779 1.164 ( 4.022 1.019 4.255) 5.943 1.259 ( 0.925 2.874 0.096) 3.021 1.425 ( -3.787 5.354 -6.108) 8.962 1.460 ( -3.226 5.392 -3.494) 7.189 1.531 ( -3.959 7.043 -6.233) 10.204 1.592 ( 0.256 6.408 0.912) 6.478 1.662 ( -0.388 7.109 -0.369) 7.129 1.783 ( 2.793 0.980 3.862) 4.866 1.823 ( 2.658 0.212 3.400) 4.320 1.907 ( -1.457 1.471 -0.610) 2.158 1.943 ( -0.354 1.005 -1.291) 1.674 1.990 ( 2.434 1.459 1.610) 3.262 2.028 ( 0.340 -0.866 0.272) 0.969 2.339 ( -1.695 -0.352 -3.127) 3.574 2.350 ( -0.790 -2.184 -1.426) 2.725 2.442 ( 1.622 -1.630 3.158) 3.907 2.528 ( 0.110 -0.154 -0.111) 0.219 2.580 ( -0.254 -0.851 0.404) 0.976 2.607 ( -1.035 0.025 2.002) 2.254 2.639 ( -0.441 0.170 -0.957) 1.067 2.740 ( -1.151 -3.020 -0.693) 3.305 2.994 ( -0.933 -1.334 -0.008) 1.628 3.119 ( -0.952 -3.035 -0.272) 3.192 3.190 ( -0.096 -1.852 0.482) 1.916 3.249 ( -1.397 -0.995 -0.377) 1.756 3.294 ( -0.113 0.932 -0.673) 1.155 3.339 ( -0.529 0.214 0.165) 0.594 3.518 ( -1.149 1.225 0.367) 1.719 3.722 ( -1.501 -1.401 -0.252) 2.069 3.815 ( 1.059 3.104 0.136) 3.282 4.123 ( -0.355 -1.112 2.646) 2.892 4.145 ( -4.206 -1.307 -3.878) 5.869 4.273 ( 1.038 -2.214 4.158) 4.824 4.361 ( -0.383 -8.519 -0.340) 8.534 4.516 ( 2.551 -6.782 -1.490) 7.397 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.33 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.480 ( 5.317 3.797 0.153) 6.535 0.659 ( 2.559 10.761 1.518) 11.164 0.694 ( -1.898 4.800 -3.111) 6.027 0.816 ( -4.453 5.199 -7.714) 10.314 1.006 ( 5.350 2.987 8.033) 10.104 1.086 ( 4.855 8.779 6.818) 12.130 1.133 ( 3.689 3.752 5.885) 7.894 1.234 ( 2.511 1.143 2.222) 3.543 1.275 ( 0.185 3.940 -0.988) 4.066 1.329 ( -5.000 6.288 -9.047) 12.099 1.397 ( -2.546 4.317 -2.869) 5.775 1.463 ( -3.020 7.441 -5.287) 9.615 1.594 ( -0.013 7.058 0.249) 7.062 1.654 ( -0.354 6.544 -0.205) 6.557 1.823 ( 1.339 1.377 2.764) 3.365 1.868 ( 0.821 -1.269 1.895) 2.424 1.892 ( 0.461 2.954 0.373) 3.013 1.934 ( -0.517 0.385 -1.885) 1.992 2.031 ( 0.894 -1.689 -0.101) 1.913 2.041 ( 1.524 2.806 2.230) 3.895 2.301 ( -1.573 -0.541 -2.411) 2.929 2.344 ( -0.224 -2.000 -1.026) 2.259 2.469 ( 1.112 -1.503 2.478) 3.104 2.532 ( 0.249 -0.391 -0.192) 0.502 2.569 ( -0.869 -0.258 0.275) 0.947 2.589 ( -0.750 0.958 0.524) 1.325 2.623 ( -1.033 -0.809 -0.079) 1.315 2.720 ( -0.768 -2.987 -0.516) 3.127 2.974 ( -1.002 -1.113 -0.023) 1.498 3.102 ( -0.696 -2.877 -0.170) 2.965 3.184 ( -0.485 -1.993 0.402) 2.090 3.222 ( -1.033 -0.462 -0.500) 1.237 3.289 ( -0.371 1.705 -0.819) 1.928 3.328 ( -0.433 0.898 0.276) 1.034 3.497 ( -0.856 1.234 0.350) 1.542 3.697 ( -0.974 0.696 -0.234) 1.220 3.833 ( 0.704 2.179 0.104) 2.292 4.041 ( -4.363 1.452 0.554) 4.632 4.115 ( -0.667 -0.210 0.405) 0.808 4.327 ( 1.206 0.823 -0.998) 1.769 4.371 ( 2.777 -10.606 3.150) 11.407 4.549 ( 0.878 -11.148 -2.073) 11.373 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.551 ( 0.000 1.546 -0.000) 1.546 0.661 ( 0.000 3.225 0.000) 3.225 0.715 ( -0.000 8.679 -0.000) 8.679 0.742 ( 0.000 7.411 0.000) 7.411 1.069 ( 0.000 2.597 0.000) 2.597 1.142 ( 0.000 4.584 0.000) 4.584 1.206 ( 0.000 4.118 0.000) 4.118 1.217 ( -0.000 9.039 -0.000) 9.039 1.275 ( -0.000 4.215 -0.000) 4.215 1.275 ( 0.000 3.883 0.000) 3.883 1.377 ( 0.000 1.425 0.000) 1.425 1.426 ( 0.000 8.592 -0.000) 8.592 1.594 ( 0.000 7.855 -0.000) 7.855 1.650 ( 0.000 5.987 0.000) 5.987 1.836 ( 0.000 1.720 0.000) 1.720 1.870 ( 0.000 -0.592 0.000) 0.592 1.904 ( 0.000 3.146 0.000) 3.146 1.927 ( -0.000 -0.152 -0.000) 0.152 2.036 ( -0.000 -1.727 0.000) 1.727 2.062 ( 0.000 2.288 -0.000) 2.288 2.285 ( 0.000 -0.465 0.000) 0.465 2.341 ( -0.000 -2.057 -0.000) 2.057 2.482 ( 0.000 -1.558 -0.000) 1.558 2.535 ( 0.000 -0.626 -0.000) 0.626 2.557 ( 0.000 0.058 0.000) 0.058 2.581 ( 0.000 1.427 -0.000) 1.427 2.611 ( 0.000 -0.914 0.000) 0.914 2.713 ( -0.000 -3.024 0.000) 3.024 2.963 ( -0.000 -0.976 -0.000) 0.976 3.095 ( 0.000 -2.832 -0.000) 2.832 3.177 ( 0.000 -1.936 -0.000) 1.936 3.213 ( 0.000 -0.131 0.000) 0.131 3.284 ( -0.000 1.730 -0.000) 1.730 3.324 ( -0.000 1.546 -0.000) 1.546 3.489 ( 0.000 1.049 0.000) 1.049 3.687 ( -0.000 1.249 0.000) 1.249 3.840 ( -0.000 2.476 -0.000) 2.476 3.999 ( 0.000 0.821 0.000) 0.821 4.108 ( -0.000 0.271 -0.000) 0.271 4.329 ( 0.000 -2.746 0.000) 2.746 4.414 ( 0.000 -5.998 -0.000) 5.998 4.554 ( 0.000 -13.092 -0.000) 13.092 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.517 ( 0.000 8.147 0.000) 8.147 0.839 ( 0.000 0.097 0.000) 0.097 0.902 ( 0.000 4.703 0.000) 4.703 0.977 ( 0.000 14.994 0.000) 14.994 1.029 ( 0.000 1.802 0.000) 1.802 1.039 ( 0.000 4.854 0.000) 4.854 1.076 ( 0.000 0.208 0.000) 0.208 1.257 ( 0.000 12.430 0.000) 12.430 1.309 ( 0.000 2.951 0.000) 2.951 1.570 ( 0.000 3.355 0.000) 3.355 1.578 ( 0.000 5.274 0.000) 5.274 1.691 ( 0.000 2.081 0.000) 2.081 1.732 ( 0.000 6.852 0.000) 6.852 1.773 ( 0.000 5.876 0.000) 5.876 1.788 ( 0.000 0.359 0.000) 0.359 1.816 ( 0.000 3.954 0.000) 3.954 1.914 ( 0.000 -2.204 0.000) 2.204 1.968 ( 0.000 1.381 0.000) 1.381 1.992 ( 0.000 2.244 0.000) 2.244 2.052 ( 0.000 2.766 0.000) 2.766 2.305 ( 0.000 -3.271 0.000) 3.271 2.353 ( 0.000 -1.225 0.000) 1.225 2.405 ( 0.000 0.562 0.000) 0.562 2.510 ( 0.000 -1.487 0.000) 1.487 2.550 ( 0.000 -1.146 0.000) 1.146 2.598 ( 0.000 -1.320 0.000) 1.320 2.670 ( 0.000 0.782 0.000) 0.782 2.688 ( 0.000 -3.363 0.000) 3.363 2.987 ( 0.000 -0.146 0.000) 0.146 3.066 ( 0.000 -3.176 0.000) 3.176 3.125 ( 0.000 -4.463 0.000) 4.463 3.228 ( 0.000 -1.908 0.000) 1.908 3.294 ( 0.000 -0.438 0.000) 0.438 3.331 ( 0.000 -1.573 0.000) 1.573 3.556 ( 0.000 0.637 0.000) 0.637 3.643 ( 0.000 -4.559 0.000) 4.559 3.858 ( 0.000 -0.000 0.000) 0.000 4.030 ( 0.000 -7.117 0.000) 7.117 4.108 ( 0.000 -7.079 0.000) 7.079 4.196 ( 0.000 3.396 0.000) 3.396 4.268 ( 0.000 -1.466 0.000) 1.466 4.478 ( 0.000 -0.415 0.000) 0.415 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.17 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.531 ( 1.306 7.211 1.621) 7.506 0.807 ( -2.445 2.126 -6.303) 7.087 0.935 ( 1.322 2.762 3.720) 4.818 0.950 ( -1.789 13.471 -3.195) 13.960 0.998 ( -0.529 5.828 -3.753) 6.952 1.061 ( 2.877 1.025 2.029) 3.667 1.133 ( 3.414 0.513 6.524) 7.381 1.278 ( 1.653 7.460 2.732) 8.115 1.343 ( 2.814 6.357 2.627) 7.432 1.527 ( -4.203 5.035 -6.227) 9.043 1.547 ( -2.228 3.961 -2.684) 5.278 1.687 ( -1.965 6.810 -2.680) 7.577 1.715 ( 0.344 5.246 1.635) 5.505 1.776 ( -0.432 3.419 -0.040) 3.446 1.816 ( 2.490 2.752 3.051) 4.804 1.821 ( 0.466 1.063 1.051) 1.565 1.912 ( -0.168 -1.352 -0.275) 1.390 1.970 ( 0.134 1.994 -0.128) 2.003 1.999 ( 0.676 1.227 -0.559) 1.508 2.071 ( 1.649 2.806 1.084) 3.430 2.299 ( -0.500 -3.113 -1.235) 3.386 2.337 ( -1.338 -0.241 -2.343) 2.709 2.418 ( 0.987 -0.496 2.765) 2.978 2.511 ( 0.028 -1.467 -0.792) 1.668 2.557 ( 0.468 -1.175 1.893) 2.277 2.588 ( -0.796 -1.182 0.545) 1.525 2.657 ( -1.089 0.436 -0.569) 1.304 2.680 ( -0.853 -2.768 -0.972) 3.055 2.979 ( -0.715 -0.011 -0.212) 0.746 3.056 ( -0.797 -3.175 -0.475) 3.308 3.130 ( 0.251 -3.953 1.601) 4.273 3.220 ( -0.670 -1.528 -0.579) 1.766 3.296 ( 0.125 -0.822 0.166) 0.848 3.323 ( -0.727 -1.243 -0.652) 1.580 3.552 ( -0.408 1.119 -0.202) 1.209 3.639 ( -0.321 -4.520 -0.546) 4.564 3.866 ( 0.854 0.201 1.692) 1.906 4.049 ( 1.597 -7.173 0.747) 7.387 4.125 ( 0.458 -7.511 -1.015) 7.593 4.166 ( -1.713 3.113 -1.535) 3.870 4.260 ( -0.471 -1.207 0.542) 1.405 4.474 ( -0.349 0.081 0.580) 0.681 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.568 ( 2.416 5.078 1.982) 5.963 0.754 ( -2.709 2.486 -4.769) 6.022 0.915 ( -1.152 12.494 -2.414) 12.777 0.924 ( -1.270 5.661 -2.641) 6.374 1.057 ( 4.591 2.266 4.785) 7.007 1.123 ( 2.817 0.024 0.893) 2.956 1.194 ( 2.766 0.049 6.034) 6.638 1.316 ( 2.222 4.973 3.478) 6.462 1.370 ( -1.321 3.762 -1.147) 4.149 1.445 ( -3.651 6.284 -6.719) 9.898 1.509 ( -0.465 7.466 0.285) 7.486 1.636 ( -2.772 8.506 -4.619) 10.068 1.729 ( 0.772 4.756 1.649) 5.093 1.765 ( -0.693 5.079 -0.104) 5.127 1.833 ( 0.680 -1.273 1.432) 2.033 1.861 ( 1.715 2.195 2.792) 3.944 1.911 ( 0.101 -0.894 -0.714) 1.148 1.970 ( -0.179 2.476 -0.547) 2.542 2.013 ( 0.626 0.647 -0.420) 0.994 2.101 ( 1.235 2.442 1.088) 2.945 2.290 ( -0.255 -2.243 -1.116) 2.518 2.310 ( -1.255 -0.067 -1.974) 2.340 2.438 ( 0.837 -1.426 2.732) 3.193 2.510 ( -0.024 -1.527 -1.167) 1.922 2.560 ( -0.262 -0.649 0.708) 0.995 2.580 ( 0.056 -1.010 1.448) 1.767 2.634 ( -1.198 0.831 -0.450) 1.526 2.660 ( -0.883 -2.740 -0.988) 3.043 2.964 ( -0.728 0.271 -0.219) 0.807 3.042 ( -0.537 -2.979 -0.222) 3.036 3.132 ( -0.072 -3.119 1.372) 3.408 3.209 ( -0.398 -0.968 -0.720) 1.270 3.298 ( 0.051 -1.579 0.162) 1.588 3.308 ( -0.723 -0.566 -0.595) 1.094 3.543 ( -0.438 1.977 -0.251) 2.040 3.633 ( -0.198 -4.533 -0.463) 4.561 3.889 ( 1.424 0.879 2.381) 2.910 4.052 ( -3.220 -0.314 -2.651) 4.183 4.096 ( 0.765 -7.084 -0.972) 7.191 4.165 ( -0.878 -2.469 2.758) 3.804 4.281 ( 2.876 -4.733 -0.779) 5.593 4.465 ( -0.715 1.459 0.218) 1.639 ======================= Grid point 24 (16/60) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.602 ( -0.000 3.685 0.000) 3.685 0.718 ( 0.000 2.357 -0.000) 2.357 0.902 ( 0.000 8.116 0.000) 8.116 0.913 ( -0.000 10.682 -0.000) 10.682 1.120 ( -0.000 2.823 -0.000) 2.823 1.143 ( 0.000 -3.483 -0.000) 3.483 1.236 ( -0.000 0.834 -0.000) 0.834 1.330 ( 0.000 1.973 -0.000) 1.973 1.357 ( 0.000 5.672 0.000) 5.672 1.389 ( 0.000 5.312 0.000) 5.312 1.520 ( 0.000 10.206 0.000) 10.206 1.599 ( -0.000 8.230 -0.000) 8.230 1.741 ( -0.000 2.657 -0.000) 2.657 1.754 ( 0.000 7.692 0.000) 7.692 1.842 ( 0.000 -1.596 -0.000) 1.596 1.877 ( 0.000 2.369 -0.000) 2.369 1.913 ( 0.000 -1.143 0.000) 1.143 1.966 ( 0.000 2.377 0.000) 2.377 2.019 ( 0.000 0.719 0.000) 0.719 2.114 ( 0.000 2.164 -0.000) 2.164 2.292 ( 0.000 -2.813 0.000) 2.813 2.292 ( -0.000 0.870 -0.000) 0.870 2.447 ( 0.000 -1.828 -0.000) 1.828 2.510 ( 0.000 -1.586 0.000) 1.586 2.557 ( 0.000 -0.177 -0.000) 0.177 2.582 ( 0.000 -0.807 -0.000) 0.807 2.620 ( 0.000 1.222 0.000) 1.222 2.652 ( 0.000 -2.997 -0.000) 2.997 2.956 ( 0.000 0.412 0.000) 0.412 3.037 ( 0.000 -2.852 -0.000) 2.852 3.131 ( 0.000 -2.695 -0.000) 2.695 3.205 ( 0.000 -0.791 -0.000) 0.791 3.298 ( 0.000 -2.308 -0.000) 2.308 3.300 ( -0.000 0.145 0.000) 0.145 3.538 ( 0.000 2.335 -0.000) 2.335 3.632 ( 0.000 -4.540 -0.000) 4.540 3.910 ( 0.000 1.648 0.000) 1.648 4.005 ( 0.000 0.777 -0.000) 0.777 4.118 ( 0.000 -12.395 -0.000) 12.395 4.143 ( -0.000 2.842 0.000) 2.842 4.321 ( 0.000 -8.555 0.000) 8.555 4.454 ( -0.000 3.450 0.000) 3.450 ======================= Grid point 28 (17/60) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.675 ( 0.000 7.600 0.000) 7.600 0.837 ( 0.000 0.550 0.000) 0.550 0.927 ( 0.000 -1.139 0.000) 1.139 1.043 ( 0.000 -2.343 0.000) 2.343 1.129 ( 0.000 5.910 0.000) 5.910 1.147 ( 0.000 6.045 0.000) 6.045 1.253 ( 0.000 10.348 0.000) 10.348 1.371 ( 0.000 4.538 0.000) 4.538 1.402 ( 0.000 1.449 0.000) 1.449 1.646 ( 0.000 4.267 0.000) 4.267 1.685 ( 0.000 5.087 0.000) 5.087 1.687 ( 0.000 -1.334 0.000) 1.334 1.791 ( 0.000 0.294 0.000) 0.294 1.861 ( 0.000 3.904 0.000) 3.904 1.872 ( 0.000 1.802 0.000) 1.802 1.882 ( 0.000 1.176 0.000) 1.176 1.889 ( 0.000 5.146 0.000) 5.146 2.009 ( 0.000 1.808 0.000) 1.808 2.027 ( 0.000 1.025 0.000) 1.025 2.093 ( 0.000 0.906 0.000) 0.906 2.232 ( 0.000 -3.349 0.000) 3.349 2.325 ( 0.000 -1.780 0.000) 1.780 2.421 ( 0.000 0.766 0.000) 0.766 2.474 ( 0.000 -1.898 0.000) 1.898 2.537 ( 0.000 -0.286 0.000) 0.286 2.573 ( 0.000 -0.896 0.000) 0.896 2.623 ( 0.000 -3.054 0.000) 3.054 2.665 ( 0.000 -1.277 0.000) 1.277 2.991 ( 0.000 -0.688 0.000) 0.688 3.021 ( 0.000 0.157 0.000) 0.157 3.033 ( 0.000 -4.214 0.000) 4.214 3.189 ( 0.000 -2.230 0.000) 2.230 3.278 ( 0.000 -1.158 0.000) 1.158 3.290 ( 0.000 -2.158 0.000) 2.158 3.547 ( 0.000 -0.894 0.000) 0.894 3.575 ( 0.000 -2.205 0.000) 2.205 3.806 ( 0.000 -4.301 0.000) 4.301 3.879 ( 0.000 -7.041 0.000) 7.041 4.069 ( 0.000 3.001 0.000) 3.001 4.263 ( 0.000 -0.114 0.000) 0.114 4.285 ( 0.000 4.591 0.000) 4.591 4.458 ( 0.000 -1.591 0.000) 1.591 ======================= Grid point 29 (18/60) ======================= q-point: ( 0.17 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.676 ( 0.145 7.390 1.618) 7.567 0.825 ( -1.082 0.892 -3.703) 3.959 0.948 ( 1.839 -1.164 2.849) 3.585 1.035 ( -0.247 -1.343 -2.513) 2.859 1.148 ( 1.523 6.324 0.110) 6.506 1.165 ( 1.657 3.582 4.269) 5.814 1.226 ( -2.771 11.672 -3.150) 12.403 1.351 ( 0.427 1.619 1.085) 1.995 1.436 ( 0.844 2.006 0.433) 2.219 1.622 ( -3.192 3.306 -6.427) 7.901 1.643 ( -0.555 4.723 1.878) 5.113 1.722 ( 1.075 0.228 2.294) 2.544 1.799 ( 0.150 0.393 0.355) 0.551 1.849 ( -0.568 4.885 1.328) 5.094 1.858 ( -0.680 2.230 -0.522) 2.389 1.882 ( -0.146 1.895 -0.775) 2.052 1.906 ( 1.119 3.078 1.704) 3.691 2.001 ( -0.405 0.898 -1.230) 1.576 2.041 ( 1.112 2.217 0.619) 2.557 2.108 ( 1.198 0.577 -0.060) 1.331 2.230 ( -0.094 -3.201 0.404) 3.228 2.321 ( -0.373 -1.376 -1.266) 1.906 2.422 ( 0.008 0.534 0.736) 0.909 2.476 ( 0.146 -1.818 -0.914) 2.040 2.539 ( 0.192 -0.559 1.519) 1.630 2.569 ( -0.366 -0.602 -0.175) 0.725 2.618 ( -0.468 -2.630 -0.001) 2.671 2.659 ( -0.571 -1.011 -0.759) 1.387 2.989 ( -0.213 -0.416 -0.214) 0.514 3.004 ( -0.960 -1.071 -1.366) 1.984 3.053 ( 1.170 -2.695 2.746) 4.021 3.186 ( -0.195 -1.982 -0.717) 2.116 3.273 ( -0.320 -1.151 -0.114) 1.200 3.294 ( 0.189 -1.746 -0.290) 1.780 3.548 ( 0.055 -0.907 -0.309) 0.960 3.574 ( -0.131 -1.956 -0.390) 1.998 3.812 ( 0.670 -4.682 1.181) 4.875 3.886 ( 0.633 -7.813 0.530) 7.856 4.074 ( 0.313 2.422 -0.644) 2.526 4.231 ( -2.487 1.317 -2.898) 4.040 4.286 ( -0.298 3.615 2.715) 4.531 4.466 ( 0.782 -1.145 -0.073) 1.389 ======================= Grid point 30 (19/60) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.685 ( 0.840 6.720 2.502) 7.220 0.792 ( -2.095 1.957 -4.345) 5.205 0.990 ( 2.269 -0.382 3.975) 4.593 1.040 ( 0.649 -2.296 -3.064) 3.884 1.150 ( -1.953 8.573 -1.822) 8.979 1.182 ( -0.405 5.944 -1.105) 6.059 1.220 ( 3.650 3.650 4.950) 7.152 1.388 ( 2.228 1.713 4.345) 5.174 1.414 ( -2.017 2.370 -3.070) 4.372 1.550 ( -3.981 3.980 -7.171) 9.117 1.653 ( 1.521 4.314 3.968) 6.055 1.731 ( -0.398 0.464 0.058) 0.614 1.774 ( -2.050 0.968 -1.751) 2.865 1.840 ( -0.255 3.252 0.705) 3.337 1.875 ( 1.178 0.231 1.861) 2.214 1.881 ( 0.571 4.390 0.446) 4.449 1.923 ( 0.442 2.582 0.556) 2.678 1.993 ( -0.484 0.448 -0.749) 0.998 2.063 ( 0.981 3.184 0.201) 3.337 2.126 ( 0.570 -0.156 -0.396) 0.712 2.231 ( 0.178 -2.892 0.786) 3.003 2.312 ( -0.439 -0.393 -1.813) 1.907 2.421 ( -0.096 -0.153 1.122) 1.136 2.476 ( -0.065 -1.752 -1.110) 2.075 2.548 ( 0.747 -0.447 1.077) 1.384 2.564 ( -0.079 -0.362 0.626) 0.728 2.607 ( -0.577 -2.085 -0.305) 2.185 2.645 ( -0.785 -0.281 -0.717) 1.100 2.983 ( -0.414 1.008 -0.716) 1.304 2.991 ( -0.318 -1.909 -0.175) 1.943 3.072 ( 0.676 -2.135 2.187) 3.130 3.183 ( -0.111 -1.598 -0.892) 1.833 3.269 ( -0.143 -0.876 -0.008) 0.888 3.295 ( -0.080 -1.179 -0.404) 1.249 3.551 ( 0.273 -0.924 -0.362) 1.029 3.569 ( -0.464 -1.518 -0.450) 1.650 3.831 ( 1.230 -5.647 1.716) 6.029 3.896 ( 0.119 -9.092 0.437) 9.104 4.067 ( -1.086 2.486 -1.628) 3.164 4.194 ( -0.843 1.199 -0.920) 1.730 4.278 ( -0.500 3.615 1.421) 3.916 4.482 ( 0.730 -0.384 -0.116) 0.833 ======================= Grid point 31 (20/60) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.702 ( -0.000 6.336 -0.000) 6.336 0.762 ( 0.000 2.427 0.000) 2.427 1.023 ( 0.000 2.516 0.000) 2.516 1.043 ( 0.000 -5.503 -0.000) 5.503 1.123 ( -0.000 9.419 -0.000) 9.419 1.181 ( 0.000 3.169 0.000) 3.169 1.276 ( -0.000 4.047 -0.000) 4.047 1.359 ( 0.000 1.359 0.000) 1.359 1.461 ( -0.000 4.069 -0.000) 4.069 1.474 ( 0.000 3.416 0.000) 3.416 1.694 ( 0.000 6.482 0.000) 6.482 1.700 ( -0.000 0.228 -0.000) 0.228 1.754 ( -0.000 -1.143 -0.000) 1.143 1.839 ( -0.000 3.140 -0.000) 3.140 1.878 ( 0.000 -0.095 -0.000) 0.095 1.902 ( -0.000 4.520 -0.000) 4.520 1.924 ( 0.000 2.452 0.000) 2.452 1.986 ( 0.000 0.238 0.000) 0.238 2.073 ( 0.000 3.594 -0.000) 3.594 2.131 ( 0.000 -0.673 -0.000) 0.673 2.234 ( 0.000 -2.702 0.000) 2.702 2.306 ( -0.000 0.187 -0.000) 0.187 2.420 ( 0.000 -0.606 -0.000) 0.606 2.475 ( 0.000 -1.791 0.000) 1.791 2.559 ( 0.000 0.510 0.000) 0.510 2.565 ( 0.000 -0.890 -0.000) 0.890 2.599 ( -0.000 -2.054 -0.000) 2.054 2.636 ( 0.000 0.194 0.000) 0.194 2.978 ( 0.000 1.285 0.000) 1.285 2.988 ( -0.000 -1.896 0.000) 1.896 3.079 ( 0.000 -1.829 0.000) 1.829 3.182 ( 0.000 -1.465 -0.000) 1.465 3.268 ( 0.000 -0.751 -0.000) 0.751 3.293 ( 0.000 -0.887 0.000) 0.887 3.557 ( 0.000 -0.115 0.000) 0.115 3.560 ( -0.000 -2.166 -0.000) 2.166 3.849 ( -0.000 -6.318 -0.000) 6.318 3.893 ( 0.000 -9.554 0.000) 9.554 4.051 ( 0.000 3.388 -0.000) 3.388 4.190 ( 0.000 0.523 0.000) 0.523 4.273 ( 0.000 3.463 0.000) 3.463 4.490 ( -0.000 -0.015 -0.000) 0.015 ======================= Grid point 35 (21/60) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.810 ( 0.000 5.415 0.000) 5.415 0.877 ( 0.000 3.718 0.000) 3.718 0.886 ( 0.000 -2.803 0.000) 2.803 0.971 ( 0.000 -4.709 0.000) 4.709 1.237 ( 0.000 4.298 0.000) 4.298 1.254 ( 0.000 3.829 0.000) 3.829 1.326 ( 0.000 0.176 0.000) 0.176 1.371 ( 0.000 -3.267 0.000) 3.267 1.541 ( 0.000 9.402 0.000) 9.402 1.667 ( 0.000 -2.464 0.000) 2.464 1.675 ( 0.000 0.668 0.000) 0.668 1.720 ( 0.000 -3.128 0.000) 3.128 1.818 ( 0.000 4.113 0.000) 4.113 1.879 ( 0.000 -1.365 0.000) 1.365 1.936 ( 0.000 5.511 0.000) 5.511 1.957 ( 0.000 3.129 0.000) 3.129 1.969 ( 0.000 2.439 0.000) 2.439 2.016 ( 0.000 -0.775 0.000) 0.775 2.029 ( 0.000 -0.670 0.000) 0.670 2.054 ( 0.000 -4.603 0.000) 4.603 2.221 ( 0.000 2.227 0.000) 2.227 2.278 ( 0.000 -2.896 0.000) 2.896 2.433 ( 0.000 0.474 0.000) 0.474 2.445 ( 0.000 -0.928 0.000) 0.928 2.537 ( 0.000 0.347 0.000) 0.347 2.556 ( 0.000 -1.406 0.000) 1.406 2.590 ( 0.000 0.588 0.000) 0.588 2.625 ( 0.000 -2.368 0.000) 2.368 2.966 ( 0.000 -0.758 0.000) 0.758 2.974 ( 0.000 -1.628 0.000) 1.628 3.066 ( 0.000 3.264 0.000) 3.264 3.134 ( 0.000 -3.264 0.000) 3.264 3.256 ( 0.000 -0.704 0.000) 0.704 3.258 ( 0.000 -0.911 0.000) 0.911 3.540 ( 0.000 0.134 0.000) 0.134 3.548 ( 0.000 -0.739 0.000) 0.739 3.745 ( 0.000 -1.087 0.000) 1.087 3.770 ( 0.000 -3.583 0.000) 3.583 4.160 ( 0.000 4.954 0.000) 4.954 4.239 ( 0.000 -2.625 0.000) 2.625 4.364 ( 0.000 3.261 0.000) 3.261 4.418 ( 0.000 -2.319 0.000) 2.319 ======================= Grid point 36 (22/60) ======================= q-point: ( 0.17 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.813 ( 0.283 5.650 -0.265) 5.663 0.870 ( -0.563 4.113 -0.652) 4.203 0.898 ( 1.055 -3.461 -0.082) 3.620 0.971 ( 0.135 -4.812 0.134) 4.815 1.250 ( -0.275 4.183 1.661) 4.509 1.261 ( 2.027 4.292 1.957) 5.135 1.344 ( -2.054 -0.719 -1.177) 2.474 1.345 ( 1.698 -1.240 2.825) 3.522 1.530 ( -1.256 7.803 -3.186) 8.521 1.645 ( -2.189 -2.536 -3.828) 5.087 1.663 ( -0.799 1.261 -1.183) 1.905 1.720 ( -0.037 -3.505 -0.439) 3.533 1.812 ( -0.733 3.122 0.064) 3.207 1.864 ( -1.310 -1.538 -0.299) 2.042 1.944 ( -0.276 4.187 2.196) 4.736 1.953 ( 0.762 4.752 0.502) 4.839 1.972 ( 0.196 1.950 2.088) 2.864 2.009 ( -0.164 0.487 -0.533) 0.741 2.052 ( 1.570 -1.391 1.386) 2.514 2.067 ( 1.038 -4.511 0.122) 4.630 2.222 ( 0.126 2.440 -0.079) 2.445 2.281 ( 0.238 -2.715 -0.762) 2.829 2.432 ( -0.126 0.538 -0.194) 0.585 2.446 ( 0.113 -1.048 -0.534) 1.181 2.537 ( 0.086 0.423 0.413) 0.597 2.556 ( 0.013 -1.266 -0.426) 1.336 2.591 ( 0.126 0.743 0.386) 0.847 2.626 ( 0.031 -2.121 -0.108) 2.124 2.965 ( -0.046 -0.543 -0.001) 0.544 2.976 ( 0.153 -1.589 0.091) 1.599 3.072 ( 0.542 3.119 0.400) 3.191 3.137 ( 0.288 -3.041 -0.476) 3.092 3.257 ( 0.103 -0.415 -0.024) 0.428 3.262 ( 0.317 -1.082 0.047) 1.128 3.541 ( 0.104 0.219 -0.280) 0.370 3.550 ( 0.158 -0.712 -0.052) 0.731 3.743 ( -0.191 -1.428 0.082) 1.443 3.767 ( -0.323 -3.836 0.073) 3.851 4.153 ( -0.730 4.318 0.312) 4.391 4.220 ( -1.722 -2.113 -0.128) 2.729 4.365 ( 0.141 3.714 0.247) 3.725 4.428 ( 0.937 -2.589 -0.311) 2.770 ======================= Grid point 37 (23/60) ======================= q-point: ( 0.33 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.819 ( 0.356 5.655 0.417) 5.682 0.856 ( -0.871 4.954 -1.259) 5.186 0.920 ( 1.136 -4.361 -0.026) 4.506 0.979 ( 0.581 -5.027 0.165) 5.063 1.238 ( -0.579 3.387 1.132) 3.618 1.282 ( -2.305 0.177 -1.396) 2.700 1.328 ( 3.237 5.869 4.209) 7.915 1.405 ( 3.633 -0.899 5.180) 6.391 1.488 ( -2.720 5.759 -5.183) 8.211 1.584 ( -3.825 -1.763 -6.410) 7.670 1.659 ( 0.351 0.385 0.288) 0.595 1.714 ( -0.595 -3.676 -0.833) 3.815 1.792 ( -1.114 2.536 -0.358) 2.793 1.841 ( -0.844 -2.107 -0.219) 2.281 1.933 ( -0.555 3.826 1.253) 4.064 1.975 ( 0.396 1.366 1.720) 2.232 1.980 ( 1.037 3.806 1.864) 4.363 2.008 ( -0.041 2.778 -0.043) 2.778 2.079 ( 0.993 -2.515 0.766) 2.811 2.086 ( 0.950 -3.390 0.098) 3.522 2.224 ( 0.089 2.659 -0.048) 2.661 2.284 ( 0.167 -2.464 -0.909) 2.631 2.428 ( -0.262 0.712 -0.123) 0.768 2.446 ( -0.093 -1.179 -0.547) 1.303 2.544 ( 0.575 0.164 0.526) 0.796 2.557 ( 0.097 -0.952 -0.608) 1.134 2.593 ( 0.021 1.131 0.463) 1.222 2.625 ( -0.062 -1.588 -0.118) 1.593 2.965 ( 0.049 -0.305 0.072) 0.317 2.978 ( 0.002 -1.270 -0.051) 1.271 3.084 ( 0.597 2.787 0.595) 2.912 3.143 ( 0.269 -2.587 -0.591) 2.668 3.260 ( 0.165 -0.112 0.015) 0.200 3.268 ( 0.252 -1.071 -0.014) 1.100 3.543 ( 0.195 0.356 -0.308) 0.509 3.553 ( 0.059 -0.460 -0.069) 0.469 3.740 ( -0.041 -2.385 0.148) 2.390 3.759 ( -0.534 -4.256 0.067) 4.289 4.135 ( -1.042 3.475 0.128) 3.630 4.188 ( -1.328 -1.634 0.080) 2.107 4.369 ( 0.167 4.634 0.132) 4.639 4.447 ( 0.854 -3.020 -0.235) 3.147 ======================= Grid point 38 (24/60) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.826 ( 0.000 4.055 0.000) 4.055 0.842 ( -0.000 6.918 -0.000) 6.918 0.933 ( 0.000 -4.837 -0.000) 4.837 0.986 ( 0.000 -5.143 0.000) 5.143 1.237 ( 0.000 2.145 0.000) 2.145 1.248 ( -0.000 2.038 -0.000) 2.038 1.391 ( -0.000 6.226 -0.000) 6.226 1.419 ( 0.000 4.869 0.000) 4.869 1.490 ( 0.000 -1.362 0.000) 1.362 1.512 ( -0.000 -0.847 -0.000) 0.847 1.666 ( 0.000 -0.845 0.000) 0.845 1.705 ( 0.000 -3.293 -0.000) 3.293 1.779 ( 0.000 2.927 -0.000) 2.927 1.834 ( 0.000 -2.531 -0.000) 2.531 1.928 ( -0.000 3.775 0.000) 3.775 1.978 ( 0.000 -1.248 -0.000) 1.248 1.994 ( -0.000 4.424 -0.000) 4.424 2.007 ( 0.000 4.746 0.000) 4.746 2.088 ( 0.000 -3.342 -0.000) 3.342 2.097 ( 0.000 -2.434 0.000) 2.434 2.225 ( 0.000 2.652 0.000) 2.652 2.286 ( 0.000 -2.381 -0.000) 2.381 2.425 ( 0.000 0.843 -0.000) 0.843 2.445 ( 0.000 -1.189 0.000) 1.189 2.552 ( 0.000 -0.280 0.000) 0.280 2.558 ( -0.000 -0.781 -0.000) 0.781 2.593 ( 0.000 1.468 -0.000) 1.468 2.625 ( 0.000 -1.295 0.000) 1.295 2.966 ( 0.000 -0.236 -0.000) 0.236 2.977 ( 0.000 -1.059 0.000) 1.059 3.091 ( 0.000 2.613 0.000) 2.613 3.145 ( 0.000 -2.362 -0.000) 2.362 3.261 ( 0.000 0.016 0.000) 0.016 3.271 ( 0.000 -0.999 0.000) 0.999 3.546 ( 0.000 0.358 -0.000) 0.358 3.552 ( -0.000 -0.156 0.000) 0.156 3.741 ( -0.000 -3.191 -0.000) 3.191 3.751 ( 0.000 -4.255 -0.000) 4.255 4.123 ( 0.000 3.388 0.000) 3.388 4.175 ( 0.000 -1.748 0.000) 1.748 4.371 ( 0.000 5.091 0.000) 5.091 4.456 ( 0.000 -3.210 -0.000) 3.210 ======================= Grid point 77 (25/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.190 ( -4.544 0.000 8.755) 9.864 0.328 ( 5.989 0.000 13.734) 14.983 0.433 ( 0.375 0.000 -7.076) 7.086 0.521 ( 10.365 0.000 17.661) 20.478 0.662 ( -5.623 0.000 -12.445) 13.656 0.855 ( 3.615 0.000 1.399) 3.876 1.127 ( 2.312 0.000 4.771) 5.301 1.140 ( -7.332 0.000 -9.416) 11.934 1.158 ( -4.697 0.000 -6.504) 8.023 1.221 ( -0.028 0.000 -0.224) 0.226 1.257 ( 1.311 0.000 2.592) 2.905 1.392 ( -1.986 0.000 -3.667) 4.170 1.431 ( 0.456 0.000 0.867) 0.980 1.538 ( 0.651 0.000 1.027) 1.216 1.764 ( 0.510 0.000 0.680) 0.850 1.780 ( -0.335 0.000 -0.406) 0.526 1.835 ( 3.731 0.000 4.436) 5.797 1.965 ( 0.850 0.000 2.193) 2.352 2.001 ( -2.054 0.000 -0.393) 2.092 2.060 ( 1.081 0.000 -1.625) 1.952 2.378 ( -0.015 0.000 -1.298) 1.298 2.453 ( -1.751 0.000 -0.883) 1.961 2.486 ( 0.001 0.000 -0.004) 0.004 2.500 ( 0.000 0.000 0.007) 0.007 2.570 ( 1.228 0.000 2.156) 2.481 2.632 ( -1.052 0.000 -0.365) 1.114 2.733 ( 1.657 0.000 1.345) 2.134 2.812 ( -0.642 0.000 -1.390) 1.531 3.048 ( 0.079 0.000 -0.057) 0.097 3.144 ( -0.001 0.000 -0.007) 0.007 3.170 ( 0.001 0.000 0.005) 0.005 3.204 ( -0.027 0.000 -0.158) 0.160 3.238 ( -0.077 0.000 -0.213) 0.227 3.474 ( 0.001 0.000 0.005) 0.005 3.533 ( -0.001 0.000 -0.004) 0.004 3.566 ( -1.442 0.000 -0.129) 1.447 3.847 ( -3.727 0.000 1.112) 3.890 3.920 ( 19.046 0.000 -1.989) 19.149 4.200 ( 2.764 0.000 1.984) 3.402 4.315 ( 3.174 0.000 -1.434) 3.483 4.608 ( 2.339 0.000 1.723) 2.905 4.754 ( -11.222 0.000 -1.209) 11.287 ======================= Grid point 78 (26/60) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.257 ( 8.437 0.000 6.949) 10.931 0.466 ( 6.201 0.000 6.760) 9.173 0.481 ( 4.972 0.000 -5.116) 7.134 0.579 ( -1.522 0.000 -6.442) 6.619 0.696 ( 2.985 0.000 2.402) 3.831 0.843 ( -2.366 0.000 -7.383) 7.753 1.069 ( -0.470 0.000 0.281) 0.547 1.144 ( 4.460 0.000 5.374) 6.983 1.153 ( 0.402 0.000 0.721) 0.826 1.210 ( -1.125 0.000 -0.222) 1.147 1.277 ( -0.051 0.000 0.543) 0.545 1.349 ( -1.639 0.000 -0.472) 1.706 1.422 ( -1.219 0.000 -0.494) 1.315 1.550 ( 0.414 0.000 -0.061) 0.419 1.773 ( 0.033 0.000 -0.422) 0.423 1.780 ( 0.519 0.000 0.396) 0.653 1.859 ( -1.169 0.000 -1.870) 2.205 1.960 ( -0.459 0.000 1.756) 1.815 2.010 ( 1.626 0.000 0.481) 1.696 2.056 ( -0.727 0.000 -2.396) 2.504 2.366 ( -1.124 0.000 -1.002) 1.506 2.436 ( 0.417 0.000 2.620) 2.653 2.488 ( 0.161 0.000 -0.004) 0.161 2.501 ( 0.138 0.000 0.005) 0.138 2.576 ( -0.661 0.000 0.227) 0.699 2.610 ( -1.224 0.000 0.747) 1.434 2.717 ( -2.698 0.000 -0.391) 2.726 2.799 ( -0.420 0.000 -0.312) 0.523 3.039 ( -0.995 0.000 -0.030) 0.996 3.143 ( -0.014 0.000 -0.004) 0.015 3.169 ( -0.034 0.000 0.003) 0.035 3.190 ( -1.164 0.000 -0.069) 1.166 3.232 ( -0.485 0.000 -0.136) 0.504 3.457 ( -8.661 0.000 2.915) 9.139 3.473 ( -0.107 0.000 0.003) 0.107 3.534 ( 0.060 0.000 -0.003) 0.060 3.746 ( -4.100 0.000 -7.804) 8.815 4.021 ( -1.022 0.000 -4.381) 4.498 4.239 ( 2.397 0.000 -0.461) 2.441 4.455 ( -6.813 0.000 5.121) 8.523 4.517 ( 4.286 0.000 -5.878) 7.275 4.776 ( 7.525 0.000 5.787) 9.493 ======================= Grid point 79 (27/60) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.423 ( 7.856 0.000 4.471) 9.039 0.472 ( -2.619 0.000 -9.250) 9.614 0.557 ( -4.206 0.000 -15.242) 15.812 0.613 ( -0.161 0.000 -4.819) 4.822 0.676 ( 8.186 0.000 10.754) 13.516 0.827 ( -2.394 0.000 -6.659) 7.076 1.138 ( -2.380 0.000 -4.106) 4.746 1.142 ( 7.058 0.000 12.655) 14.490 1.187 ( -0.789 0.000 0.596) 0.989 1.237 ( -2.888 0.000 -3.491) 4.531 1.260 ( 5.819 0.000 8.838) 10.581 1.356 ( 1.516 0.000 4.330) 4.588 1.390 ( -1.532 0.000 -1.471) 2.124 1.552 ( -0.384 0.000 -1.199) 1.259 1.771 ( -0.128 0.000 -0.755) 0.766 1.791 ( 0.512 0.000 0.476) 0.699 1.820 ( -2.239 0.000 -5.221) 5.681 1.956 ( -0.153 0.000 1.478) 1.486 2.011 ( -1.025 0.000 -3.355) 3.508 2.062 ( 1.034 0.000 -0.747) 1.275 2.348 ( -0.324 0.000 -0.055) 0.329 2.460 ( 1.246 0.000 4.675) 4.838 2.491 ( 0.159 0.000 -0.003) 0.159 2.504 ( 0.137 0.000 0.002) 0.137 2.556 ( -1.984 0.000 -2.624) 3.290 2.573 ( -1.801 0.000 1.021) 2.071 2.674 ( -1.016 0.000 0.180) 1.031 2.795 ( 0.001 0.000 0.584) 0.584 3.016 ( -1.146 0.000 0.050) 1.147 3.143 ( -0.012 0.000 -0.001) 0.012 3.169 ( -0.036 0.000 0.001) 0.036 3.170 ( -0.787 0.000 0.174) 0.806 3.221 ( -0.729 0.000 -0.201) 0.756 3.320 ( -4.784 0.000 1.941) 5.163 3.471 ( -0.106 0.000 0.001) 0.106 3.535 ( 0.058 0.000 -0.001) 0.058 3.677 ( -3.044 0.000 -10.046) 10.497 4.000 ( -0.858 0.000 -1.076) 1.376 4.293 ( 2.857 0.000 -0.964) 3.015 4.342 ( -3.868 0.000 9.506) 10.263 4.577 ( 1.419 0.000 -6.885) 7.030 4.899 ( 4.724 0.000 4.715) 6.674 ======================= Grid point 80 (28/60) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.372 ( -9.878 0.000 -17.291) 19.913 0.408 ( -3.884 0.000 -5.027) 6.353 0.553 ( 5.301 0.000 3.789) 6.516 0.654 ( 0.072 0.000 2.579) 2.580 0.748 ( -5.032 0.000 -10.891) 11.997 0.832 ( 7.434 0.000 10.210) 12.630 1.054 ( -5.785 0.000 -8.069) 9.929 1.186 ( 0.486 0.000 0.450) 0.662 1.199 ( -0.794 0.000 -1.278) 1.504 1.262 ( 3.158 0.000 5.774) 6.581 1.341 ( 3.149 0.000 5.879) 6.669 1.388 ( 1.536 0.000 2.554) 2.980 1.407 ( 3.356 0.000 8.240) 8.897 1.523 ( -2.517 0.000 -3.868) 4.615 1.767 ( -0.252 0.000 -0.567) 0.621 1.773 ( -2.662 0.000 -7.121) 7.602 1.798 ( 0.105 0.000 0.290) 0.309 1.958 ( 0.056 0.000 -0.129) 0.140 1.981 ( -1.407 0.000 -0.960) 1.704 2.078 ( 0.349 0.000 -1.523) 1.563 2.362 ( 1.638 0.000 1.973) 2.564 2.455 ( -1.916 0.000 1.090) 2.205 2.493 ( -0.001 0.000 -0.002) 0.002 2.505 ( -0.000 0.000 0.001) 0.001 2.518 ( -0.507 0.000 -0.998) 1.119 2.569 ( 0.655 0.000 1.022) 1.214 2.673 ( 0.497 0.000 0.212) 0.540 2.800 ( 0.436 0.000 0.774) 0.889 3.003 ( -0.025 0.000 0.090) 0.094 3.143 ( 0.002 0.000 -0.001) 0.002 3.163 ( 0.081 0.000 0.300) 0.311 3.168 ( -0.001 0.000 0.001) 0.001 3.211 ( 0.103 0.000 -0.355) 0.369 3.278 ( -0.122 0.000 1.308) 1.314 3.470 ( -0.001 0.000 0.000) 0.001 3.536 ( 0.001 0.000 -0.001) 0.001 3.618 ( -2.795 0.000 -7.687) 8.179 3.986 ( -0.709 0.000 0.390) 0.809 4.285 ( -2.037 0.000 4.141) 4.615 4.354 ( 2.627 0.000 2.730) 3.789 4.576 ( -1.172 0.000 -5.266) 5.395 4.961 ( 1.749 0.000 3.022) 3.491 ======================= Grid point 81 (29/60) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.216 ( -4.050 0.000 -0.776) 4.123 0.324 ( -4.503 0.000 1.703) 4.814 0.561 ( -6.855 0.000 3.717) 7.797 0.633 ( -5.575 0.000 -12.204) 13.418 0.672 ( 3.542 0.000 4.872) 6.023 0.923 ( -6.048 0.000 -9.761) 11.483 0.966 ( 4.934 0.000 9.105) 10.356 1.198 ( 0.709 0.000 -0.456) 0.843 1.205 ( 1.151 0.000 0.305) 1.191 1.293 ( 1.230 0.000 -0.249) 1.255 1.361 ( -2.407 0.000 2.304) 3.332 1.412 ( 0.850 0.000 -0.090) 0.855 1.466 ( -3.056 0.000 -4.359) 5.323 1.485 ( 3.424 0.000 6.439) 7.292 1.721 ( -1.522 0.000 -3.488) 3.806 1.761 ( -0.277 0.000 -0.113) 0.299 1.796 ( -0.280 0.000 0.089) 0.293 1.941 ( -0.609 0.000 -0.180) 0.635 1.989 ( 1.144 0.000 1.959) 2.269 2.072 ( -0.661 0.000 -2.333) 2.425 2.376 ( -0.773 0.000 -1.516) 1.702 2.458 ( 2.954 0.000 4.578) 5.449 2.491 ( -0.160 0.000 -0.002) 0.160 2.504 ( -0.137 0.000 0.003) 0.137 2.512 ( -0.543 0.000 -0.215) 0.584 2.592 ( 1.585 0.000 0.604) 1.696 2.681 ( 0.184 0.000 -0.919) 0.938 2.811 ( 0.635 0.000 0.102) 0.644 3.015 ( 1.111 0.000 0.069) 1.113 3.143 ( 0.013 0.000 -0.004) 0.014 3.169 ( 0.035 0.000 0.003) 0.035 3.174 ( 0.968 0.000 0.196) 0.988 3.224 ( 0.858 0.000 -0.349) 0.926 3.312 ( 3.979 0.000 2.301) 4.596 3.471 ( 0.105 0.000 0.003) 0.105 3.535 ( -0.058 0.000 -0.002) 0.058 3.569 ( -1.934 0.000 -3.438) 3.945 3.970 ( -1.082 0.000 1.397) 1.767 4.250 ( -1.978 0.000 2.606) 3.272 4.391 ( 0.557 0.000 4.124) 4.162 4.544 ( -1.195 0.000 -4.110) 4.280 4.969 ( -0.945 0.000 -0.128) 0.953 ======================= Grid point 82 (30/60) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.268 ( -0.576 0.000 10.532) 10.547 0.272 ( 6.271 0.000 17.848) 18.917 0.389 ( -8.526 0.000 7.608) 11.426 0.514 ( -5.353 0.000 -12.287) 13.403 0.763 ( 5.018 0.000 5.890) 7.738 0.788 ( -6.844 0.000 -11.911) 13.737 1.062 ( 4.136 0.000 8.103) 9.098 1.213 ( 0.740 0.000 -0.224) 0.773 1.231 ( 1.428 0.000 1.057) 1.777 1.259 ( -5.318 0.000 -2.416) 5.841 1.297 ( -5.625 0.000 -10.569) 11.973 1.406 ( 0.109 0.000 -0.852) 0.859 1.417 ( -0.420 0.000 -2.509) 2.544 1.527 ( 0.826 0.000 2.102) 2.259 1.749 ( 3.974 0.000 5.607) 6.873 1.759 ( 0.044 0.000 0.432) 0.434 1.788 ( -0.450 0.000 -0.157) 0.477 1.945 ( 0.816 0.000 1.881) 2.050 2.014 ( 1.515 0.000 1.847) 2.389 2.053 ( -1.311 0.000 -3.202) 3.460 2.368 ( 0.486 0.000 -1.569) 1.642 2.486 ( -1.391 0.000 -0.542) 1.493 2.488 ( -0.160 0.000 -0.003) 0.160 2.501 ( -0.138 0.000 0.006) 0.138 2.531 ( 2.858 0.000 3.740) 4.707 2.629 ( 1.937 0.000 0.684) 2.054 2.685 ( 1.029 0.000 0.337) 1.082 2.818 ( 0.027 0.000 -1.003) 1.004 3.037 ( 0.977 0.000 -0.007) 0.977 3.143 ( 0.012 0.000 -0.007) 0.014 3.169 ( 0.036 0.000 0.005) 0.036 3.194 ( 0.916 0.000 -0.266) 0.953 3.235 ( 0.363 0.000 -0.309) 0.477 3.466 ( 14.235 0.000 8.741) 16.705 3.473 ( 0.108 0.000 0.005) 0.109 3.534 ( -0.061 0.000 -0.004) 0.061 3.557 ( 0.967 0.000 0.976) 1.374 3.939 ( -2.628 0.000 2.900) 3.914 4.207 ( -2.365 0.000 1.430) 2.764 4.361 ( -3.428 0.000 3.995) 5.264 4.553 ( 2.162 0.000 -1.322) 2.534 4.919 ( -4.732 0.000 -5.123) 6.974 ======================= Grid point 83 (31/60) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.270 ( -1.425 6.719 7.195) 9.947 0.387 ( 3.152 8.243 7.988) 11.904 0.498 ( -0.678 5.379 -8.167) 9.803 0.637 ( -2.264 5.041 -6.953) 8.882 0.756 ( 6.800 13.012 10.860) 18.262 0.928 ( 3.428 4.585 3.301) 6.608 1.092 ( -1.815 -2.509 -1.512) 3.446 1.155 ( -1.026 2.821 -1.363) 3.297 1.198 ( -5.807 5.304 -8.183) 11.350 1.264 ( 1.498 0.680 2.693) 3.156 1.315 ( -1.127 6.020 -1.197) 6.240 1.427 ( -2.901 2.365 -3.757) 5.303 1.483 ( 0.726 5.120 0.485) 5.193 1.560 ( 0.377 3.085 1.044) 3.278 1.784 ( 0.618 1.466 0.319) 1.623 1.808 ( 1.700 1.563 2.162) 3.164 1.853 ( 1.405 2.319 1.336) 3.023 1.945 ( 0.091 -1.322 1.307) 1.861 1.995 ( -0.174 -0.750 0.813) 1.120 2.029 ( 0.003 -1.790 -2.577) 3.138 2.332 ( -0.004 -2.177 -0.428) 2.218 2.407 ( -1.432 -3.385 -0.907) 3.786 2.493 ( 0.458 -0.540 1.357) 1.531 2.519 ( -0.244 1.468 -0.056) 1.489 2.564 ( 0.675 -0.348 -0.249) 0.799 2.636 ( -0.788 0.444 -0.148) 0.916 2.705 ( 1.589 -1.842 3.234) 4.047 2.790 ( -0.685 -2.034 -1.429) 2.579 3.032 ( 0.044 -1.424 -0.102) 1.428 3.177 ( -0.011 -2.135 -0.324) 2.159 3.197 ( 0.410 3.418 0.718) 3.517 3.233 ( -0.566 0.607 -1.042) 1.332 3.252 ( -0.794 3.407 -1.235) 3.710 3.387 ( 0.233 -4.393 0.922) 4.495 3.564 ( -0.235 -0.592 1.689) 1.805 3.639 ( 0.877 7.721 -1.058) 7.843 3.828 ( -1.663 -2.221 0.999) 2.949 4.076 ( 3.962 8.635 -6.651) 11.597 4.172 ( 1.564 -2.567 1.179) 3.229 4.308 ( 5.604 -0.419 -1.742) 5.883 4.539 ( 1.628 -6.086 1.261) 6.425 4.631 ( -7.372 -10.129 1.326) 12.597 ======================= Grid point 84 (32/60) ======================= q-point: ( 0.17 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.318 ( 6.002 5.697 6.519) 10.535 0.491 ( 5.760 3.966 2.335) 7.372 0.530 ( 3.611 2.453 0.433) 4.386 0.577 ( -1.767 5.460 -9.364) 10.983 0.891 ( 2.698 13.471 2.658) 13.994 0.936 ( -3.766 6.882 -8.203) 11.351 1.080 ( 2.264 2.476 3.010) 4.507 1.108 ( 2.447 -0.681 1.648) 3.028 1.187 ( 0.641 2.949 1.003) 3.180 1.276 ( -0.016 2.338 1.549) 2.804 1.308 ( -1.047 4.581 -0.400) 4.716 1.384 ( -0.424 2.250 0.950) 2.479 1.476 ( -1.364 5.137 -0.831) 5.380 1.565 ( 0.223 2.685 0.537) 2.747 1.792 ( 0.189 1.839 -0.620) 1.950 1.826 ( 0.586 3.386 -0.070) 3.437 1.861 ( -0.946 0.285 -1.479) 1.779 1.944 ( -0.214 -1.576 0.926) 1.840 2.009 ( 1.280 0.353 0.695) 1.499 2.027 ( 0.049 -1.995 -2.308) 3.051 2.327 ( -0.578 -2.445 -0.346) 2.536 2.397 ( 0.572 -2.994 1.683) 3.482 2.502 ( 0.454 -0.137 0.707) 0.851 2.516 ( 0.067 1.757 0.102) 1.761 2.566 ( -0.493 -0.881 -1.179) 1.552 2.615 ( -1.459 0.755 0.863) 1.856 2.698 ( -2.232 -1.648 0.475) 2.814 2.775 ( -0.447 -2.088 -0.318) 2.159 3.022 ( -0.994 -1.425 -0.092) 1.740 3.165 ( -1.013 -2.031 -0.227) 2.281 3.200 ( -0.211 4.035 0.039) 4.040 3.219 ( -0.458 0.549 -0.181) 0.737 3.241 ( -0.439 2.816 0.142) 2.853 3.363 ( -2.714 -3.391 0.783) 4.414 3.538 ( -2.030 0.854 1.330) 2.573 3.634 ( -1.353 8.020 0.487) 8.148 3.770 ( -3.243 1.469 -3.868) 5.257 4.029 ( -3.799 1.221 -5.231) 6.579 4.208 ( 2.546 -2.748 0.173) 3.750 4.433 ( -6.780 -1.855 5.089) 8.678 4.455 ( 4.563 -5.553 -6.578) 9.743 4.679 ( 6.947 -9.040 4.464) 12.244 ======================= Grid point 85 (33/60) ======================= q-point: ( 0.33 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.459 ( 7.508 3.382 5.163) 9.719 0.496 ( -2.877 4.855 -9.336) 10.909 0.595 ( 3.816 1.899 -2.205) 4.799 0.664 ( 6.200 3.604 7.110) 10.098 0.785 ( -6.567 11.134 -12.509) 17.988 0.908 ( -2.271 6.474 -5.100) 8.549 1.139 ( 0.390 -1.597 -0.904) 1.876 1.179 ( 1.181 3.950 1.318) 4.328 1.218 ( 4.747 4.817 8.824) 11.118 1.259 ( -1.990 2.524 -2.801) 4.264 1.314 ( 3.883 3.769 7.732) 9.438 1.402 ( 0.875 3.129 3.832) 5.024 1.446 ( -0.763 5.918 -0.740) 6.013 1.568 ( -0.143 2.763 -0.195) 2.773 1.786 ( -0.806 1.266 -1.809) 2.351 1.823 ( -1.186 1.554 -4.076) 4.520 1.846 ( 0.182 3.131 0.255) 3.147 1.940 ( -0.147 -1.281 0.661) 1.449 2.012 ( -0.678 0.191 -2.638) 2.730 2.041 ( 0.886 -1.622 -0.873) 2.044 2.321 ( 0.284 -1.814 0.700) 1.965 2.421 ( 1.338 -2.985 3.463) 4.763 2.506 ( -0.326 0.018 -0.666) 0.742 2.521 ( 0.200 1.388 0.570) 1.514 2.547 ( -1.256 -0.649 -2.125) 2.552 2.578 ( -1.991 0.885 0.800) 2.321 2.655 ( -1.428 -1.710 -0.290) 2.247 2.771 ( -0.108 -2.123 0.451) 2.173 3.000 ( -1.111 -1.377 -0.025) 1.770 3.148 ( -0.693 -1.760 -0.083) 1.893 3.191 ( -0.490 2.952 -0.568) 3.046 3.214 ( -0.392 0.078 0.418) 0.578 3.237 ( 0.177 3.936 1.119) 4.096 3.304 ( -2.688 -0.263 1.184) 2.949 3.508 ( -0.980 0.824 1.063) 1.664 3.605 ( -1.353 7.158 0.200) 7.288 3.713 ( -2.509 3.917 -7.960) 9.220 3.978 ( -1.550 -1.658 -2.150) 3.127 4.260 ( 2.474 -3.626 2.314) 4.963 4.336 ( -3.339 0.296 5.017) 6.034 4.506 ( 1.257 -6.723 -6.049) 9.130 4.795 ( 4.602 -9.741 3.939) 11.471 ======================= Grid point 86 (34/60) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.431 ( -3.340 9.174 -5.065) 10.999 0.574 ( 1.907 2.695 3.680) 4.944 0.637 ( -2.968 8.467 -2.116) 9.218 0.643 ( 0.280 5.636 -4.396) 7.153 0.766 ( -1.281 2.939 -6.412) 7.169 0.889 ( 3.038 4.168 5.191) 7.318 1.085 ( -4.844 1.375 -8.146) 9.577 1.183 ( 0.267 1.068 0.787) 1.353 1.231 ( -0.419 2.521 -1.039) 2.759 1.312 ( 2.163 4.742 3.935) 6.530 1.392 ( 2.869 3.916 7.024) 8.538 1.431 ( 3.591 3.193 7.810) 9.170 1.460 ( 1.161 6.035 1.845) 6.417 1.551 ( -1.612 3.759 -2.061) 4.580 1.760 ( -1.817 0.136 -4.353) 4.719 1.797 ( -1.231 1.781 -3.606) 4.206 1.852 ( 0.190 3.682 0.502) 3.721 1.946 ( 0.756 -0.728 1.104) 1.523 1.981 ( -2.032 0.457 -2.348) 3.139 2.053 ( 0.269 -2.178 -1.568) 2.697 2.346 ( 2.132 -1.249 2.481) 3.502 2.424 ( -1.415 -2.066 1.292) 2.818 2.481 ( -1.000 -1.774 -1.641) 2.615 2.520 ( -0.109 1.544 -0.110) 1.552 2.543 ( 0.462 1.773 0.217) 1.845 2.561 ( 0.194 -0.500 0.533) 0.757 2.645 ( 0.095 -2.414 -0.274) 2.431 2.772 ( 0.243 -2.304 0.388) 2.349 2.988 ( -0.002 -1.326 0.010) 1.326 3.141 ( -0.001 -1.677 -0.018) 1.677 3.185 ( -0.171 2.449 -0.352) 2.480 3.210 ( 0.297 0.008 -0.031) 0.299 3.250 ( 1.052 4.797 1.556) 5.152 3.276 ( -0.313 0.890 0.931) 1.326 3.500 ( 0.010 0.075 1.303) 1.306 3.587 ( -0.435 6.574 -1.593) 6.778 3.670 ( -1.630 5.781 -6.167) 8.608 3.958 ( -0.771 -2.492 -0.355) 2.633 4.273 ( -1.508 -2.743 6.478) 7.195 4.325 ( 1.930 -0.667 -0.189) 2.051 4.505 ( -1.065 -6.838 -4.700) 8.365 4.854 ( 1.364 -10.143 2.683) 10.580 ======================= Grid point 87 (35/60) ======================= q-point: (-0.33 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.382 ( -1.594 13.212 0.426) 13.315 0.474 ( -6.913 5.946 2.592) 9.480 0.618 ( -2.412 9.050 0.325) 9.371 0.670 ( -3.969 3.526 -6.843) 8.661 0.693 ( 1.277 4.081 -0.178) 4.280 0.979 ( -4.523 3.716 -8.286) 10.145 0.990 ( 4.502 1.597 8.248) 9.531 1.185 ( -0.267 -0.618 0.442) 0.805 1.225 ( -0.138 1.977 -0.340) 2.010 1.344 ( 1.906 4.346 0.062) 4.746 1.406 ( -1.853 4.083 1.931) 4.882 1.468 ( -0.787 4.485 -1.463) 4.783 1.510 ( 3.205 2.904 6.342) 7.676 1.521 ( -1.133 6.310 -2.080) 6.740 1.720 ( -1.320 0.368 -2.898) 3.206 1.778 ( -0.544 1.163 -0.921) 1.580 1.852 ( -0.274 4.184 0.133) 4.196 1.943 ( -0.720 0.340 -0.266) 0.839 1.973 ( 0.916 -0.992 1.526) 2.038 2.050 ( -0.397 -1.974 -2.022) 2.853 2.361 ( -1.283 -1.002 -1.912) 2.511 2.428 ( 2.536 -1.953 4.298) 5.359 2.468 ( -0.771 -2.499 -0.464) 2.656 2.517 ( -0.100 1.387 0.114) 1.396 2.549 ( 0.160 1.972 -0.511) 2.044 2.584 ( 2.067 -0.185 1.086) 2.342 2.649 ( 0.254 -2.622 -0.814) 2.758 2.782 ( 0.707 -2.346 -0.001) 2.450 2.999 ( 1.086 -1.342 -0.024) 1.727 3.148 ( 0.708 -1.630 -0.075) 1.779 3.184 ( 0.122 2.465 -0.045) 2.469 3.224 ( 0.844 0.263 -0.341) 0.948 3.269 ( 0.615 4.772 -0.673) 4.858 3.298 ( 2.622 -0.361 1.948) 3.286 3.507 ( 0.786 -0.820 1.831) 2.155 3.598 ( 2.003 8.344 -0.477) 8.594 3.651 ( 0.232 8.865 -4.659) 10.017 3.945 ( -0.565 -2.025 0.799) 2.249 4.241 ( -2.028 -1.228 2.830) 3.692 4.354 ( 0.157 -2.748 3.353) 4.338 4.478 ( -0.692 -6.300 -3.585) 7.282 4.848 ( -2.004 -11.106 0.310) 11.290 ======================= Grid point 88 (36/60) ======================= q-point: (-0.17 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.328 ( -4.270 6.775 4.557) 9.214 0.389 ( -2.383 8.803 5.430) 10.613 0.560 ( -4.974 4.828 -10.703) 12.752 0.599 ( 1.980 16.475 9.583) 19.162 0.727 ( 0.069 1.041 -1.825) 2.102 0.899 ( -1.631 5.720 -3.049) 6.684 1.079 ( 3.377 0.534 6.618) 7.449 1.168 ( -1.445 -0.857 -0.038) 1.680 1.231 ( 0.831 0.310 1.533) 1.771 1.340 ( -4.690 4.581 -8.037) 10.372 1.354 ( -2.762 5.592 -2.829) 6.848 1.447 ( 0.689 4.210 -0.460) 4.291 1.488 ( -2.070 5.620 -4.191) 7.310 1.548 ( 0.911 3.148 2.223) 3.960 1.745 ( 3.370 0.265 5.102) 6.120 1.777 ( 0.340 1.195 0.289) 1.275 1.844 ( -0.313 4.401 0.109) 4.414 1.941 ( 0.242 -0.193 0.957) 1.006 1.989 ( 0.733 -2.054 1.088) 2.437 2.039 ( -0.731 -1.075 -2.216) 2.569 2.338 ( -0.720 -1.364 -1.835) 2.397 2.439 ( -1.552 -3.417 -0.924) 3.865 2.478 ( 1.287 -1.524 2.912) 3.530 2.519 ( 0.239 1.045 0.640) 1.248 2.551 ( 0.330 1.246 -0.960) 1.607 2.635 ( 2.071 0.830 0.673) 2.330 2.657 ( 1.423 -2.317 1.591) 3.151 2.793 ( 0.343 -2.106 -0.843) 2.294 3.021 ( 0.983 -1.400 -0.074) 1.712 3.166 ( 1.027 -1.764 -0.213) 2.052 3.189 ( 0.332 2.773 0.346) 2.814 3.235 ( 0.300 0.456 -0.426) 0.692 3.269 ( -0.604 3.826 -2.583) 4.656 3.356 ( 2.748 -3.194 1.949) 4.642 3.538 ( 2.244 -1.191 1.987) 3.225 3.625 ( 0.406 7.369 0.737) 7.417 3.742 ( 9.597 11.718 -3.411) 15.526 3.945 ( 1.648 3.003 1.745) 3.844 4.194 ( -2.708 -1.038 0.791) 3.006 4.323 ( -2.858 -3.415 4.191) 6.115 4.495 ( 2.069 -5.373 -0.966) 5.839 4.775 ( -5.800 -12.321 -2.324) 13.815 ======================= Grid point 89 (37/60) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.419 ( 0.912 7.721 5.624) 9.596 0.588 ( -1.155 8.566 -5.528) 10.260 0.648 ( -1.504 11.053 -2.276) 11.385 0.755 ( -2.235 7.482 -7.176) 10.605 0.957 ( 2.437 1.540 3.439) 4.487 1.048 ( 1.681 4.406 3.116) 5.652 1.098 ( 4.909 9.865 7.666) 13.424 1.227 ( 1.921 2.677 4.422) 5.514 1.268 ( 1.488 1.216 2.624) 3.253 1.348 ( -6.597 7.704 -9.814) 14.113 1.435 ( -1.810 4.851 -2.667) 5.824 1.486 ( -3.440 5.744 -4.725) 8.195 1.611 ( 0.534 7.347 1.025) 7.437 1.672 ( -0.348 7.061 0.083) 7.070 1.811 ( 2.009 1.259 2.830) 3.691 1.831 ( 2.498 0.861 2.964) 3.971 1.903 ( -1.560 1.874 -2.369) 3.400 1.921 ( -0.742 -1.548 -1.791) 2.480 1.971 ( 1.244 -0.416 0.708) 1.491 2.032 ( 0.169 1.745 0.593) 1.851 2.311 ( -0.786 -0.212 -1.511) 1.716 2.341 ( -0.851 -3.004 -0.931) 3.258 2.475 ( 1.037 -1.066 2.508) 2.916 2.525 ( -0.066 -0.829 -0.320) 0.891 2.566 ( -0.011 0.436 -1.759) 1.812 2.634 ( 0.780 -1.236 1.181) 1.879 2.680 ( 0.175 -0.227 2.581) 2.597 2.739 ( -0.696 -2.891 -1.291) 3.242 3.000 ( 0.020 -1.513 -0.184) 1.524 3.121 ( -0.163 -3.270 -0.433) 3.303 3.208 ( 0.443 -1.080 1.259) 1.716 3.249 ( -0.360 -1.273 -1.148) 1.752 3.291 ( -0.305 0.975 -0.189) 1.039 3.347 ( 0.047 -0.182 0.136) 0.232 3.543 ( 0.198 -0.515 0.627) 0.835 3.751 ( -0.225 -4.838 0.513) 4.870 3.800 ( 0.144 7.055 -0.039) 7.057 4.107 ( 0.933 -2.655 -0.842) 2.938 4.160 ( -1.882 -1.207 -0.234) 2.248 4.278 ( 2.458 -4.611 -1.225) 5.367 4.401 ( 0.542 -8.051 2.326) 8.398 4.453 ( -1.358 -3.310 -1.909) 4.055 ======================= Grid point 90 (38/60) ======================= q-point: ( 0.17 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.456 ( 2.839 7.501 5.107) 9.508 0.584 ( 0.766 4.577 -6.105) 7.669 0.658 ( 2.750 10.090 2.634) 10.784 0.729 ( -0.378 8.708 -3.623) 9.439 0.994 ( 0.949 1.326 -1.442) 2.176 1.081 ( 2.178 1.731 0.341) 2.803 1.197 ( -4.054 10.871 -7.300) 13.708 1.243 ( 4.901 10.825 7.458) 14.029 1.254 ( 0.918 3.275 1.848) 3.871 1.290 ( -0.629 0.803 -0.244) 1.049 1.407 ( -1.074 1.496 0.283) 1.863 1.446 ( 0.069 7.876 1.246) 7.975 1.607 ( -0.833 7.697 0.025) 7.742 1.669 ( 0.013 6.393 0.629) 6.423 1.840 ( 0.714 2.791 -0.469) 2.919 1.868 ( -0.544 0.312 -1.065) 1.235 1.876 ( 0.383 1.594 -0.150) 1.647 1.906 ( -0.184 -2.034 -0.453) 2.092 1.991 ( 0.757 -0.893 -1.141) 1.635 2.045 ( 0.943 2.616 0.289) 2.796 2.297 ( -0.505 -0.594 -0.018) 0.780 2.338 ( 0.465 -2.788 0.509) 2.872 2.493 ( 0.709 -0.716 1.182) 1.553 2.523 ( -0.065 -1.307 -0.481) 1.394 2.561 ( -0.504 0.565 -1.720) 1.880 2.631 ( -1.067 0.160 0.029) 1.079 2.664 ( -2.178 -1.273 1.713) 3.049 2.724 ( -0.430 -2.903 -0.212) 2.942 2.991 ( -0.876 -1.435 -0.161) 1.689 3.112 ( -0.686 -3.145 -0.133) 3.221 3.212 ( -0.079 -0.778 1.103) 1.352 3.227 ( -1.685 -1.614 -1.140) 2.597 3.288 ( 0.018 1.366 0.269) 1.393 3.343 ( -0.410 0.179 0.119) 0.463 3.531 ( -1.273 -0.166 0.355) 1.332 3.737 ( -1.114 -3.245 1.286) 3.664 3.804 ( 0.239 6.817 -0.955) 6.888 4.065 ( -4.613 0.722 -2.408) 5.253 4.162 ( 1.731 -1.249 0.867) 2.304 4.298 ( 0.300 -8.050 -1.890) 8.274 4.397 ( -0.993 -6.078 1.794) 6.415 4.483 ( 3.672 -6.072 -0.090) 7.096 ======================= Grid point 91 (39/60) ======================= q-point: ( 0.33 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.533 ( 4.449 3.454 3.438) 6.599 0.611 ( 2.237 4.557 -2.576) 5.692 0.698 ( 0.177 9.776 -0.608) 9.796 0.768 ( 5.040 6.682 5.801) 10.183 0.967 ( -3.598 5.779 -8.109) 10.588 1.083 ( -3.498 9.122 -7.371) 12.239 1.128 ( -0.846 2.166 -2.958) 3.763 1.253 ( -2.068 0.695 -4.169) 4.705 1.268 ( 1.031 3.172 0.685) 3.405 1.368 ( 5.497 6.462 10.279) 13.328 1.408 ( 0.896 4.077 3.676) 5.562 1.481 ( 2.989 7.183 6.491) 10.133 1.592 ( -0.472 8.041 -0.244) 8.058 1.672 ( 0.313 6.186 1.189) 6.307 1.817 ( -2.219 2.029 -3.637) 4.719 1.851 ( -1.237 0.741 -4.436) 4.664 1.881 ( 0.211 0.158 0.642) 0.694 1.928 ( 1.626 0.048 1.574) 2.264 2.003 ( 0.532 -0.548 -1.417) 1.610 2.051 ( -0.540 2.629 -1.538) 3.093 2.298 ( 0.708 -0.374 1.586) 1.776 2.357 ( 1.359 -3.246 2.053) 4.074 2.487 ( -1.691 -1.660 -1.958) 3.074 2.530 ( 0.929 -0.342 0.338) 1.046 2.550 ( -0.436 0.673 -0.637) 1.024 2.602 ( -1.686 0.948 0.382) 1.972 2.616 ( -2.051 -1.665 -0.694) 2.732 2.721 ( -0.132 -2.823 0.515) 2.873 2.972 ( -0.934 -1.142 -0.088) 1.478 3.100 ( -0.476 -2.901 0.055) 2.940 3.193 ( -1.456 -2.373 -0.195) 2.790 3.211 ( -0.099 0.048 0.180) 0.210 3.292 ( 0.397 1.262 0.899) 1.600 3.333 ( -0.552 1.047 0.047) 1.184 3.504 ( -1.290 0.590 0.048) 1.420 3.718 ( -0.804 -0.029 1.752) 1.928 3.805 ( -0.096 6.016 -2.073) 6.364 3.984 ( -3.271 2.703 -2.507) 4.929 4.180 ( -0.069 -3.151 2.294) 3.899 4.303 ( 0.424 -8.389 -1.574) 8.546 4.386 ( -0.122 -0.522 -1.107) 1.230 4.555 ( 3.339 -12.716 2.213) 13.332 ======================= Grid point 92 (40/60) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.576 ( -0.960 -0.851 1.310) 1.833 0.657 ( 1.838 10.443 1.221) 10.673 0.712 ( 1.861 7.968 2.471) 8.548 0.866 ( 1.076 6.726 -2.344) 7.203 0.893 ( 0.157 6.942 -0.275) 6.950 0.999 ( -3.956 9.138 -6.348) 11.809 1.084 ( -3.602 -0.251 -5.815) 6.845 1.226 ( -1.029 1.905 -1.754) 2.787 1.288 ( 0.552 3.429 0.573) 3.520 1.417 ( 0.578 4.862 1.468) 5.112 1.464 ( 3.654 3.872 8.302) 9.862 1.551 ( 3.463 7.855 7.379) 11.320 1.590 ( -0.009 6.901 0.134) 6.902 1.678 ( 0.129 7.166 1.360) 7.295 1.775 ( -1.945 1.453 -4.232) 4.879 1.820 ( -1.733 -0.093 -4.619) 4.935 1.880 ( -0.193 0.055 -0.306) 0.366 1.956 ( 1.170 0.665 1.552) 2.054 2.009 ( 0.139 -0.451 -1.224) 1.311 2.027 ( -1.596 3.201 -2.136) 4.166 2.327 ( 2.129 -0.375 2.595) 3.378 2.378 ( 0.378 -2.747 2.161) 3.515 2.442 ( -2.306 -1.993 -3.014) 4.286 2.541 ( -0.075 0.478 0.216) 0.530 2.551 ( 0.358 -0.232 0.256) 0.497 2.584 ( 0.042 1.747 0.133) 1.753 2.593 ( -0.249 -2.461 -1.271) 2.781 2.720 ( 0.173 -2.750 0.327) 2.775 2.962 ( 0.019 -0.948 -0.059) 0.950 3.096 ( 0.083 -2.767 0.046) 2.769 3.177 ( -0.189 -2.658 -0.069) 2.666 3.212 ( 0.301 0.372 0.032) 0.480 3.304 ( 0.824 1.189 1.273) 1.928 3.323 ( -0.508 1.029 -0.283) 1.182 3.489 ( -0.203 0.972 0.029) 0.993 3.712 ( 0.207 1.754 1.745) 2.482 3.801 ( -0.139 5.751 -2.551) 6.293 3.947 ( -0.437 3.907 -1.966) 4.396 4.175 ( -0.177 -5.166 3.254) 6.108 4.312 ( 0.398 -9.710 -2.203) 9.965 4.375 ( -1.277 2.446 -0.717) 2.851 4.598 ( 0.899 -14.317 1.862) 14.466 ======================= Grid point 93 (41/60) ======================= q-point: (-0.33 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.513 ( -4.799 0.886 2.326) 5.406 0.668 ( -0.887 14.745 -0.286) 14.775 0.737 ( -0.091 5.514 -2.235) 5.951 0.816 ( -1.963 7.216 -2.628) 7.927 0.914 ( -1.231 14.118 -2.288) 14.355 0.996 ( 0.710 -0.806 0.511) 1.189 1.030 ( 1.161 1.976 1.582) 2.785 1.194 ( -2.212 1.554 0.050) 2.704 1.280 ( -1.119 3.331 -0.155) 3.517 1.444 ( 1.996 5.190 0.395) 5.575 1.495 ( -0.818 4.405 1.338) 4.675 1.583 ( -0.485 6.780 -0.643) 6.828 1.605 ( 1.442 6.452 3.882) 7.667 1.683 ( 0.340 8.412 1.069) 8.487 1.739 ( -1.322 1.480 -2.497) 3.190 1.787 ( -1.022 -0.368 -1.805) 2.107 1.888 ( 1.073 -0.746 0.242) 1.329 1.962 ( -0.756 1.281 -0.258) 1.509 1.996 ( -1.529 1.752 -1.269) 2.649 2.017 ( 0.789 0.860 0.299) 1.205 2.346 ( -0.763 -0.609 -1.410) 1.716 2.394 ( 0.670 -1.561 1.992) 2.618 2.411 ( 0.074 -2.802 0.328) 2.823 2.534 ( -0.522 0.198 0.023) 0.559 2.559 ( 0.619 -0.388 -0.474) 0.870 2.586 ( 0.375 -1.709 0.619) 1.855 2.617 ( 2.176 1.046 -0.432) 2.453 2.729 ( 0.731 -2.797 0.007) 2.891 2.973 ( 0.932 -1.085 -0.111) 1.435 3.103 ( 0.635 -2.754 -0.115) 2.828 3.183 ( 0.612 -2.500 0.282) 2.589 3.223 ( 0.869 -0.224 -0.397) 0.981 3.311 ( -0.537 0.797 -0.077) 0.964 3.324 ( 0.943 0.669 0.481) 1.252 3.498 ( 1.064 1.224 0.398) 1.670 3.725 ( 0.976 0.998 1.721) 2.216 3.800 ( 0.043 4.440 -2.187) 4.950 3.972 ( 3.260 6.141 -1.883) 7.203 4.180 ( 0.586 -3.985 2.846) 4.932 4.290 ( -3.154 -8.663 -2.033) 9.440 4.362 ( 0.675 0.057 1.236) 1.410 4.585 ( -2.326 -13.648 0.207) 13.846 ======================= Grid point 94 (42/60) ======================= q-point: (-0.17 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.433 ( -2.881 5.007 3.868) 6.952 0.628 ( -2.551 11.048 -5.194) 12.472 0.697 ( -3.026 10.116 -5.041) 11.700 0.803 ( -1.380 6.276 -2.819) 7.017 0.905 ( 1.686 8.761 2.543) 9.277 0.998 ( 1.417 7.611 3.963) 8.698 1.077 ( 0.436 0.603 2.838) 2.934 1.176 ( 1.587 0.759 5.472) 5.748 1.261 ( -0.592 2.845 0.057) 2.906 1.449 ( -3.492 5.113 -4.923) 7.911 1.465 ( -0.577 5.200 -2.429) 5.768 1.558 ( -3.062 7.217 -4.827) 9.207 1.599 ( -0.231 6.398 -0.304) 6.409 1.680 ( -0.443 8.196 -0.348) 8.215 1.759 ( 2.858 1.003 5.179) 6.000 1.792 ( 1.302 0.365 1.801) 2.253 1.912 ( 1.161 -0.131 -0.702) 1.363 1.938 ( -1.463 0.931 -1.762) 2.473 1.969 ( -1.103 0.841 0.256) 1.410 2.029 ( 0.333 0.836 0.812) 1.212 2.327 ( -0.875 0.061 -2.274) 2.437 2.368 ( -1.711 -3.486 -1.716) 4.246 2.448 ( 1.824 -1.340 3.786) 4.411 2.527 ( -0.200 -0.305 -0.228) 0.430 2.565 ( 0.119 0.249 -1.601) 1.625 2.607 ( 1.628 -2.422 2.167) 3.635 2.659 ( 1.888 1.227 0.876) 2.416 2.742 ( 0.409 -2.897 -0.750) 3.020 2.991 ( 0.854 -1.358 -0.170) 1.613 3.116 ( 0.626 -2.998 -0.399) 3.088 3.196 ( 0.713 -1.648 0.948) 2.030 3.242 ( 0.932 -1.104 -0.887) 1.696 3.299 ( -0.573 0.409 -0.413) 0.816 3.340 ( 0.604 0.420 0.296) 0.793 3.525 ( 1.464 0.508 0.722) 1.709 3.744 ( 0.804 -1.599 1.150) 2.127 3.800 ( -0.024 4.323 -0.935) 4.423 4.057 ( 4.658 2.125 -1.898) 5.461 4.189 ( -0.681 0.601 -1.886) 2.093 4.236 ( -0.328 -5.401 3.113) 6.243 4.385 ( 1.193 -4.605 1.485) 4.983 4.517 ( -4.300 -11.012 -1.445) 11.909 ======================= Grid point 95 (43/60) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.567 ( 2.014 7.124 4.283) 8.553 0.707 ( -3.030 4.347 -6.991) 8.772 0.905 ( -1.269 12.018 -2.989) 12.449 0.914 ( -1.310 8.175 -2.950) 8.789 1.001 ( 1.728 3.337 3.253) 4.970 1.044 ( -0.318 -0.286 -0.329) 0.539 1.234 ( 3.121 0.083 6.936) 7.606 1.318 ( 1.698 4.702 3.187) 5.929 1.342 ( 2.330 6.109 1.521) 6.712 1.461 ( -4.210 4.616 -6.330) 8.894 1.536 ( -0.882 6.924 -1.106) 7.067 1.661 ( -2.857 9.571 -3.818) 10.693 1.760 ( 0.923 7.130 2.032) 7.472 1.785 ( -0.202 2.442 0.071) 2.451 1.834 ( 2.044 0.082 2.661) 3.356 1.845 ( 0.991 2.585 3.428) 4.406 1.884 ( -0.305 -1.345 -2.117) 2.527 1.937 ( -0.664 1.497 -3.043) 3.456 1.987 ( -0.410 1.807 -0.293) 1.876 2.074 ( 0.745 1.872 1.235) 2.363 2.286 ( -0.371 -2.393 -0.491) 2.470 2.315 ( -0.884 0.018 -1.814) 2.018 2.453 ( 1.141 -1.187 2.336) 2.858 2.497 ( -0.541 -1.738 -0.898) 2.030 2.569 ( 0.065 -0.229 -1.301) 1.322 2.600 ( 1.344 -1.737 2.407) 3.258 2.669 ( -0.550 -2.305 -0.453) 2.412 2.690 ( -0.606 -1.107 0.091) 1.265 2.979 ( -0.099 -0.462 -0.398) 0.618 3.055 ( -0.166 -3.269 -0.385) 3.296 3.159 ( 1.148 -3.865 2.004) 4.503 3.214 ( -0.626 -1.497 -1.150) 1.988 3.297 ( 0.180 -0.374 0.210) 0.465 3.322 ( -0.485 -2.168 -0.551) 2.289 3.550 ( -0.083 0.494 -0.298) 0.583 3.644 ( -0.350 -5.124 0.009) 5.136 3.906 ( 1.264 2.190 3.229) 4.101 4.035 ( 0.462 -7.743 0.212) 7.760 4.105 ( 1.401 -0.327 -2.205) 2.633 4.114 ( -2.900 -6.310 -1.871) 7.192 4.334 ( -0.419 -0.080 2.820) 2.852 4.451 ( 0.783 0.791 -1.788) 2.107 ======================= Grid point 96 (44/60) ======================= q-point: ( 0.17 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.599 ( 0.439 6.733 2.663) 7.254 0.668 ( 0.001 3.781 -3.719) 5.303 0.888 ( 0.130 12.321 -0.420) 12.328 0.898 ( -0.171 7.680 -0.560) 7.702 1.052 ( 2.629 4.779 0.389) 5.468 1.066 ( 2.500 -2.584 -0.119) 3.598 1.271 ( -0.079 -0.126 2.110) 2.115 1.331 ( -1.074 2.645 -2.474) 3.777 1.360 ( -1.109 4.709 -1.353) 5.024 1.406 ( 0.572 5.005 1.701) 5.317 1.528 ( -0.309 10.108 0.243) 10.116 1.627 ( 0.029 9.688 1.298) 9.774 1.762 ( -0.506 6.637 0.696) 6.692 1.774 ( -0.949 4.022 -0.160) 4.135 1.850 ( 0.334 -1.841 1.132) 2.187 1.873 ( -0.710 -0.170 -2.674) 2.772 1.888 ( 2.100 0.923 3.094) 3.852 1.922 ( -0.589 2.970 -3.777) 4.841 1.994 ( 1.082 1.380 0.381) 1.794 2.093 ( 0.973 1.727 -0.028) 1.983 2.284 ( 0.212 -1.932 0.396) 1.983 2.299 ( -0.546 -0.177 -0.497) 0.759 2.470 ( 0.031 -1.721 0.467) 1.783 2.491 ( 0.498 -1.490 0.030) 1.571 2.565 ( -0.451 -0.299 -1.089) 1.216 2.611 ( -0.529 -1.426 -0.013) 1.521 2.653 ( -1.125 -1.233 0.992) 1.941 2.668 ( -1.064 -1.853 0.126) 2.140 2.972 ( -0.547 -0.354 -0.176) 0.675 3.048 ( -0.482 -3.136 -0.099) 3.175 3.162 ( -1.090 -3.664 0.000) 3.823 3.204 ( -0.080 -0.912 -0.038) 0.916 3.299 ( -0.089 -0.186 -0.144) 0.252 3.315 ( -0.167 -2.414 0.334) 2.442 3.547 ( -0.250 0.877 -0.085) 0.915 3.640 ( 0.009 -5.009 0.574) 5.042 3.923 ( 0.258 3.244 1.325) 3.514 4.047 ( -0.672 -4.815 -1.084) 4.981 4.058 ( -0.964 -5.147 -1.423) 5.427 4.171 ( 4.923 -6.370 0.543) 8.069 4.289 ( -3.797 1.102 1.449) 4.211 4.464 ( 0.330 0.447 -1.248) 1.366 ======================= Grid point 97 (45/60) ======================= q-point: ( 0.33 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.593 ( -0.493 3.161 -1.928) 3.735 0.704 ( 3.155 4.613 3.143) 6.412 0.906 ( 1.205 6.811 1.779) 7.142 0.918 ( 2.462 10.577 2.450) 11.133 1.060 ( -1.584 4.204 -5.654) 7.222 1.126 ( 2.481 -0.032 0.415) 2.516 1.213 ( -4.503 2.008 -5.383) 7.300 1.314 ( -1.621 4.486 -2.896) 5.580 1.337 ( 0.519 3.208 -0.101) 3.252 1.463 ( 4.063 4.329 7.560) 9.612 1.513 ( -0.919 7.290 0.013) 7.348 1.658 ( 2.285 8.287 5.513) 10.212 1.746 ( -1.355 6.704 -1.822) 7.078 1.756 ( -0.467 2.028 0.609) 2.169 1.836 ( -1.363 -0.892 -2.559) 3.034 1.860 ( -1.060 0.871 -1.250) 1.856 1.909 ( 0.371 3.166 -1.566) 3.552 1.928 ( 1.110 0.436 0.203) 1.210 2.018 ( 1.063 1.839 0.724) 2.244 2.103 ( 0.066 2.035 -1.116) 2.321 2.293 ( 0.677 -3.168 0.702) 3.315 2.303 ( 1.076 0.656 1.805) 2.201 2.450 ( -1.736 -1.956 -1.651) 3.092 2.516 ( 1.532 -1.098 1.128) 2.197 2.553 ( -0.639 -0.405 -0.724) 1.047 2.584 ( -1.834 -0.815 -1.798) 2.694 2.625 ( -1.366 0.660 0.864) 1.747 2.663 ( 0.074 -2.842 0.653) 2.917 2.962 ( -0.427 0.226 0.094) 0.492 3.039 ( -0.346 -3.026 0.030) 3.046 3.131 ( -1.667 -3.559 -1.327) 4.148 3.208 ( 0.400 -0.368 0.673) 0.865 3.298 ( 0.116 -0.356 -0.006) 0.375 3.312 ( -0.289 -2.089 0.605) 2.194 3.542 ( -0.118 1.946 0.222) 1.962 3.644 ( 0.354 -4.823 1.092) 4.957 3.909 ( -1.609 1.648 -1.895) 2.982 4.022 ( -0.092 2.168 1.476) 2.624 4.073 ( 1.007 -10.271 -0.700) 10.344 4.207 ( -4.336 2.039 -0.264) 4.799 4.273 ( 5.038 -8.936 0.733) 10.285 4.461 ( -0.610 1.521 -0.474) 1.706 ======================= Grid point 98 (46/60) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.577 ( -1.249 1.563 -1.240) 2.354 0.780 ( 4.318 3.991 4.697) 7.526 0.937 ( 0.935 2.536 1.210) 2.961 0.957 ( 0.342 11.236 1.634) 11.360 1.015 ( -0.686 7.162 -3.133) 7.847 1.111 ( -4.031 3.207 -4.809) 7.046 1.152 ( -1.389 2.434 -2.355) 3.661 1.283 ( -1.118 4.715 -2.311) 5.369 1.358 ( 0.641 3.490 -0.002) 3.548 1.507 ( 0.644 4.874 1.890) 5.267 1.544 ( 3.573 4.152 6.553) 8.540 1.701 ( 1.553 5.377 4.028) 6.895 1.716 ( -1.064 5.381 -1.271) 5.631 1.756 ( 0.296 1.045 0.270) 1.120 1.810 ( -1.368 0.836 -2.928) 3.338 1.830 ( -1.531 2.409 -2.145) 3.571 1.909 ( -0.468 3.376 -1.689) 3.804 1.948 ( 0.847 -0.693 0.063) 1.096 2.030 ( 0.144 2.195 0.589) 2.277 2.098 ( -0.500 2.954 -0.833) 3.110 2.307 ( 0.499 -3.790 0.775) 3.901 2.338 ( 2.391 0.746 3.173) 4.043 2.408 ( -2.408 -1.308 -2.478) 3.695 2.535 ( 0.167 -1.164 0.612) 1.326 2.549 ( -1.374 -0.305 -0.813) 1.625 2.552 ( 0.397 -1.095 -0.939) 1.496 2.615 ( 0.463 1.167 0.063) 1.257 2.666 ( 0.287 -2.566 0.437) 2.619 2.959 ( 0.139 0.756 0.146) 0.782 3.037 ( 0.139 -2.991 0.033) 2.995 3.108 ( -0.636 -3.992 -1.120) 4.195 3.216 ( 0.300 -0.136 0.453) 0.560 3.302 ( -0.077 -1.457 0.205) 1.473 3.307 ( 0.269 -0.861 0.327) 0.959 3.543 ( 0.173 2.872 0.287) 2.892 3.651 ( 0.234 -4.834 1.050) 4.952 3.878 ( -1.224 0.060 -1.205) 1.719 4.041 ( 1.397 1.738 0.761) 2.356 4.091 ( 1.128 -8.770 -0.215) 8.845 4.141 ( -2.076 2.599 -0.644) 3.388 4.332 ( 0.261 -11.162 0.564) 11.179 4.450 ( -0.031 3.350 -0.230) 3.358 ======================= Grid point 99 (47/60) ======================= q-point: (-0.33 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.549 ( -1.367 3.128 0.614) 3.468 0.836 ( -0.872 4.372 -4.364) 6.238 0.904 ( 0.080 0.886 3.062) 3.189 0.973 ( 0.425 13.447 0.385) 13.459 1.006 ( -3.139 4.912 -4.643) 7.452 1.080 ( 2.489 4.157 4.034) 6.305 1.122 ( -1.350 3.431 -0.023) 3.687 1.266 ( -0.571 6.146 -0.309) 6.181 1.346 ( -1.520 3.450 -0.803) 3.855 1.535 ( 1.612 3.826 0.564) 4.189 1.582 ( -0.361 4.601 0.230) 4.621 1.696 ( 0.303 2.584 0.796) 2.721 1.734 ( 0.914 5.634 2.286) 6.148 1.767 ( 0.833 0.557 0.368) 1.067 1.781 ( -1.494 2.853 -2.827) 4.285 1.821 ( 0.682 3.580 1.038) 3.789 1.897 ( -0.526 2.786 -1.202) 3.079 1.956 ( -0.033 -0.779 -1.013) 1.278 2.024 ( -0.694 2.243 0.310) 2.368 2.084 ( -0.880 3.227 -0.041) 3.345 2.309 ( -0.273 -3.776 -0.115) 3.788 2.362 ( -1.990 -0.780 -2.578) 3.348 2.388 ( 2.371 0.251 3.158) 3.957 2.522 ( -1.020 -1.225 -0.434) 1.652 2.543 ( 0.733 -1.157 0.619) 1.503 2.562 ( 0.423 -0.332 -0.304) 0.618 2.640 ( 1.806 0.539 -0.032) 1.885 2.675 ( 0.568 -2.529 -0.147) 2.596 2.966 ( 0.535 0.619 -0.124) 0.827 3.044 ( 0.537 -3.014 -0.212) 3.068 3.108 ( 0.650 -4.486 0.055) 4.533 3.219 ( 0.078 -0.389 -0.040) 0.399 3.297 ( -0.208 -1.290 0.065) 1.308 3.319 ( 0.681 -0.948 0.104) 1.172 3.547 ( 0.198 2.395 -0.029) 2.403 3.654 ( 0.013 -4.831 0.630) 4.872 3.867 ( 0.046 -0.139 0.777) 0.791 4.046 ( -0.597 -4.401 -1.248) 4.614 4.106 ( -0.212 -2.170 -2.371) 3.221 4.162 ( 3.951 2.018 3.093) 5.408 4.290 ( -3.374 -8.851 -0.161) 9.473 4.456 ( 0.172 1.549 -0.258) 1.580 ======================= Grid point 100 (48/60) ======================= q-point: (-0.17 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.539 ( 0.506 5.802 2.512) 6.343 0.773 ( -3.572 4.758 -7.524) 9.592 0.925 ( -0.167 6.313 0.276) 6.321 0.945 ( -2.245 3.974 -4.761) 6.595 0.980 ( 0.668 10.729 2.057) 10.944 1.078 ( -2.451 1.565 0.151) 2.912 1.160 ( 4.030 2.044 7.158) 8.465 1.276 ( 1.771 9.280 3.090) 9.940 1.322 ( -0.454 2.964 0.398) 3.025 1.536 ( -3.038 3.837 -5.066) 7.044 1.552 ( -0.495 4.387 -2.317) 4.986 1.717 ( -1.566 5.726 -2.050) 6.280 1.729 ( 1.050 6.775 1.318) 6.982 1.777 ( 1.183 2.106 0.338) 2.439 1.789 ( 1.611 0.212 2.996) 3.408 1.836 ( 0.465 5.119 2.694) 5.803 1.890 ( -0.252 -0.070 -1.606) 1.627 1.948 ( -0.500 0.243 -1.911) 1.990 2.005 ( -1.214 2.257 -0.201) 2.570 2.070 ( -0.409 2.349 1.092) 2.622 2.298 ( -0.748 -3.426 -1.000) 3.646 2.332 ( -1.044 0.003 -2.440) 2.654 2.427 ( 1.530 -0.695 2.878) 3.332 2.508 ( -0.567 -1.488 -0.359) 1.632 2.562 ( 0.921 -0.945 -0.423) 1.386 2.572 ( 0.940 -0.593 1.576) 1.929 2.668 ( 0.803 -1.266 0.244) 1.519 2.687 ( 0.676 -1.780 -0.763) 2.052 2.976 ( 0.417 -0.022 -0.390) 0.571 3.053 ( 0.341 -3.199 -0.545) 3.263 3.130 ( 1.534 -4.409 1.570) 4.925 3.220 ( -0.019 -0.999 -0.612) 1.171 3.295 ( -0.005 -0.680 0.081) 0.684 3.327 ( 0.058 -1.632 -0.377) 1.676 3.550 ( 0.083 1.098 -0.285) 1.137 3.651 ( -0.326 -4.959 0.022) 4.969 3.880 ( 1.163 0.727 2.701) 3.029 4.035 ( -0.377 -6.580 -0.030) 6.591 4.097 ( -0.387 -0.989 -2.808) 3.002 4.178 ( -3.113 -4.616 -0.388) 5.581 4.292 ( 3.761 -1.260 1.820) 4.364 4.451 ( -0.521 1.146 -0.717) 1.449 ======================= Grid point 101 (49/60) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.701 ( 1.859 6.223 2.358) 6.909 0.780 ( -2.746 3.495 -3.867) 5.891 0.953 ( 1.801 -2.962 1.551) 3.798 1.014 ( -1.783 0.501 -1.415) 2.331 1.121 ( 2.491 8.286 1.383) 8.762 1.195 ( -3.480 11.311 -4.410) 12.629 1.254 ( 1.537 2.497 5.534) 6.263 1.377 ( 0.856 2.011 0.554) 2.254 1.407 ( 1.094 1.204 0.557) 1.720 1.536 ( -3.341 2.691 -6.516) 7.801 1.695 ( 1.237 6.610 2.635) 7.223 1.742 ( 0.206 -2.632 0.677) 2.725 1.786 ( -0.305 -1.304 -1.520) 2.025 1.866 ( 0.207 4.409 0.074) 4.415 1.882 ( 1.327 4.310 2.767) 5.291 1.890 ( -0.431 2.754 0.589) 2.849 1.924 ( 0.177 4.210 1.149) 4.367 1.964 ( -0.811 1.737 -2.722) 3.330 2.036 ( 0.001 2.495 -0.164) 2.501 2.091 ( 0.124 -0.439 -0.141) 0.477 2.243 ( 0.625 -1.825 1.059) 2.201 2.302 ( -0.890 -1.399 -1.555) 2.273 2.431 ( 0.476 -0.882 0.654) 1.197 2.463 ( -0.499 -1.507 -0.513) 1.668 2.559 ( 0.633 -0.685 -0.142) 0.943 2.574 ( 0.007 -0.868 1.267) 1.536 2.613 ( -0.134 -2.612 -0.668) 2.699 2.668 ( -0.425 -1.594 0.084) 1.652 2.981 ( -0.290 0.347 -0.760) 0.884 2.997 ( -0.075 -2.426 -0.198) 2.436 3.080 ( 1.237 -3.144 1.765) 3.812 3.182 ( -0.603 -1.960 -0.510) 2.113 3.277 ( -0.161 -1.385 -0.095) 1.398 3.283 ( -0.046 -1.626 -0.383) 1.671 3.547 ( -0.163 -0.642 -0.026) 0.663 3.568 ( -0.174 -2.371 -0.398) 2.410 3.835 ( 0.578 -6.225 1.728) 6.486 3.876 ( 0.307 -7.250 -0.370) 7.266 4.096 ( -0.166 4.110 2.433) 4.779 4.177 ( -0.845 4.318 -4.325) 6.169 4.339 ( 0.536 0.237 1.539) 1.647 4.452 ( -0.007 -0.906 -0.334) 0.966 ======================= Grid point 102 (50/60) ======================= q-point: ( 0.17 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.725 ( -2.465 5.779 -2.637) 6.814 0.742 ( 1.994 4.134 2.409) 5.183 0.975 ( -0.075 -2.836 -2.122) 3.542 1.016 ( 2.424 0.228 2.398) 3.417 1.128 ( -2.360 11.033 -3.289) 11.752 1.177 ( 2.432 7.192 2.265) 7.922 1.282 ( 1.175 2.135 3.879) 4.581 1.368 ( -1.783 1.389 -3.857) 4.470 1.442 ( 1.389 2.899 1.920) 3.745 1.476 ( -1.343 2.600 -2.055) 3.575 1.709 ( -0.267 6.653 0.607) 6.686 1.734 ( -0.860 -1.577 0.123) 1.801 1.773 ( -0.797 -2.047 -0.959) 2.397 1.860 ( -0.492 4.820 0.639) 4.887 1.867 ( -1.254 1.161 -0.604) 1.812 1.915 ( 0.121 5.296 1.084) 5.408 1.921 ( 0.587 2.777 0.525) 2.886 1.970 ( 1.060 2.024 -0.940) 2.471 2.044 ( 0.893 2.959 -0.080) 3.092 2.102 ( 0.932 -0.931 -0.301) 1.351 2.246 ( -0.490 -1.742 -0.030) 1.809 2.293 ( 0.282 -0.765 0.042) 0.817 2.433 ( -0.439 -1.529 -0.331) 1.625 2.466 ( 0.922 -1.181 0.605) 1.616 2.554 ( -0.741 -0.547 -0.687) 1.149 2.584 ( 0.643 -1.438 1.159) 1.956 2.607 ( -0.455 -1.938 -0.612) 2.083 2.652 ( -1.059 -0.931 0.324) 1.447 2.977 ( -0.172 0.448 -0.256) 0.544 2.992 ( -0.320 -2.277 -0.084) 2.301 3.090 ( -0.417 -2.927 -0.417) 2.985 3.180 ( 0.481 -1.591 0.640) 1.781 3.275 ( -0.001 -1.410 0.261) 1.434 3.283 ( 0.018 -1.256 -0.402) 1.319 3.546 ( 0.128 -0.819 0.192) 0.851 3.568 ( 0.150 -1.988 0.019) 1.994 3.845 ( 0.328 -6.970 0.740) 7.016 3.882 ( 0.216 -7.902 -1.006) 7.969 4.096 ( -0.067 4.661 2.934) 5.508 4.164 ( -0.013 3.163 -2.741) 4.186 4.322 ( -1.952 1.499 0.290) 2.478 4.461 ( 0.810 -1.022 -0.219) 1.322 ======================= Grid point 103 (51/60) ======================= q-point: ( 0.33 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.681 ( -1.824 5.954 -2.894) 6.867 0.785 ( 2.346 3.569 4.172) 5.971 0.966 ( -0.759 -0.940 -3.327) 3.539 1.075 ( 3.066 -2.193 2.898) 4.754 1.110 ( 0.468 7.698 -0.529) 7.730 1.205 ( 0.366 7.333 1.961) 7.600 1.270 ( -3.043 3.711 -3.630) 6.017 1.354 ( 0.632 1.491 0.582) 1.721 1.410 ( -1.204 3.364 -2.839) 4.564 1.534 ( 4.238 2.604 6.469) 8.161 1.672 ( -2.630 6.542 -2.814) 7.591 1.727 ( -0.529 -1.231 0.011) 1.340 1.764 ( 0.176 -1.045 1.310) 1.685 1.836 ( -1.500 3.672 -0.775) 4.042 1.857 ( -0.335 0.755 -1.601) 1.802 1.900 ( -0.886 4.723 -0.668) 4.852 1.934 ( -0.163 1.441 -0.142) 1.457 1.986 ( 0.725 2.502 0.468) 2.647 2.064 ( 0.835 2.413 -0.031) 2.553 2.123 ( 1.140 -0.092 0.241) 1.169 2.232 ( -0.695 -2.694 -0.753) 2.883 2.314 ( 1.673 -0.033 1.776) 2.440 2.418 ( -1.026 -0.925 -0.762) 1.578 2.489 ( 1.166 -1.557 1.096) 2.233 2.539 ( -0.623 -0.602 -0.856) 1.218 2.581 ( -1.054 0.369 -0.851) 1.404 2.606 ( 0.371 -2.367 1.064) 2.621 2.635 ( -0.589 -0.171 0.008) 0.613 2.977 ( 0.296 0.562 0.397) 0.749 2.987 ( -0.234 -1.907 -0.171) 1.929 3.068 ( -1.561 -1.996 -2.061) 3.266 3.195 ( 0.870 -1.059 1.315) 1.900 3.276 ( 0.024 -1.375 0.647) 1.519 3.284 ( 0.151 -0.988 -0.445) 1.095 3.553 ( 0.639 -0.843 0.486) 1.165 3.571 ( 0.182 -1.934 0.631) 2.042 3.842 ( -0.787 -6.185 -1.108) 6.333 3.879 ( -0.343 -8.383 -1.272) 8.486 4.097 ( 0.286 3.592 3.970) 5.361 4.176 ( 1.036 0.147 -1.121) 1.534 4.279 ( -2.262 3.566 -1.136) 4.373 4.477 ( 0.731 -0.435 -0.175) 0.869 ======================= Grid point 104 (52/60) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.655 ( -0.877 6.273 -1.732) 6.567 0.836 ( 2.839 2.035 4.241) 5.495 0.940 ( -1.897 -0.527 -3.824) 4.301 1.113 ( 0.397 -2.774 2.476) 3.740 1.137 ( 1.986 4.480 0.629) 4.940 1.199 ( -3.553 4.850 -3.585) 7.000 1.209 ( 0.428 9.776 1.655) 9.925 1.342 ( -0.941 0.719 -2.001) 2.325 1.427 ( 1.366 3.873 0.962) 4.218 1.604 ( 1.606 3.632 1.888) 4.397 1.639 ( 0.694 4.611 2.532) 5.306 1.711 ( -0.952 -0.630 -1.803) 2.134 1.774 ( 0.275 0.768 -0.621) 1.025 1.817 ( 0.129 3.705 1.054) 3.854 1.850 ( -0.495 0.121 -1.994) 2.058 1.875 ( -1.125 4.178 -1.830) 4.698 1.926 ( -0.542 0.152 -0.149) 0.582 1.997 ( 0.427 2.899 0.562) 2.983 2.070 ( -0.151 1.480 -0.125) 1.493 2.139 ( 0.320 1.080 0.422) 1.203 2.224 ( -0.185 -3.816 -0.292) 3.832 2.347 ( 1.218 -0.798 2.100) 2.555 2.398 ( -0.636 0.677 -0.902) 1.295 2.503 ( 0.272 -1.931 1.092) 2.235 2.531 ( -0.631 -0.294 -1.506) 1.659 2.560 ( -0.499 1.018 -0.190) 1.150 2.612 ( 0.223 -1.978 0.881) 2.177 2.634 ( 0.457 -0.208 -0.413) 0.650 2.984 ( 0.062 -2.153 -0.214) 2.165 2.990 ( 0.919 1.470 1.072) 2.038 3.036 ( -1.474 -1.996 -2.431) 3.474 3.207 ( 0.252 -0.780 1.049) 1.331 3.275 ( -0.114 -1.049 0.609) 1.218 3.289 ( 0.361 -1.184 -0.446) 1.316 3.568 ( 0.475 -0.361 0.672) 0.898 3.573 ( 0.059 -2.570 0.624) 2.645 3.820 ( -1.058 -4.584 -1.221) 4.861 3.874 ( -0.113 -8.752 -1.140) 8.827 4.114 ( 1.273 1.551 4.151) 4.610 4.190 ( 0.352 -1.805 -0.780) 1.997 4.244 ( -1.124 5.542 -1.680) 5.899 4.485 ( 0.084 0.007 -0.249) 0.263 ======================= Grid point 105 (53/60) ======================= q-point: (-0.33 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.649 ( 0.374 6.945 -0.293) 6.961 0.889 ( 2.128 -0.126 3.563) 4.152 0.893 ( -2.640 0.858 -4.514) 5.299 1.097 ( -1.843 -2.005 0.853) 2.854 1.131 ( -2.456 3.998 -2.108) 5.144 1.180 ( 1.681 5.228 2.643) 6.095 1.227 ( 1.064 10.482 0.480) 10.546 1.343 ( 1.182 0.768 0.491) 1.493 1.424 ( -1.711 4.274 -1.962) 5.004 1.614 ( 0.521 3.886 -0.028) 3.921 1.677 ( -0.124 4.337 -0.243) 4.346 1.693 ( 0.868 -0.895 0.782) 1.472 1.775 ( 0.279 1.264 -1.221) 1.779 1.821 ( -0.027 2.056 0.183) 2.064 1.860 ( 1.475 4.109 0.763) 4.432 1.873 ( 0.963 1.631 -0.881) 2.089 1.913 ( -0.715 0.294 0.742) 1.071 2.001 ( -0.122 3.150 -0.324) 3.169 2.059 ( -0.866 0.930 0.189) 1.285 2.131 ( -1.127 1.286 -0.160) 1.717 2.223 ( 0.175 -3.878 0.008) 3.882 2.344 ( -1.152 -1.333 -0.089) 1.764 2.405 ( 0.954 1.052 0.272) 1.446 2.497 ( -1.075 -1.480 -0.141) 1.835 2.523 ( 0.483 -0.324 0.316) 0.662 2.565 ( 0.526 0.603 0.349) 0.873 2.615 ( 0.056 -2.379 0.301) 2.399 2.649 ( 1.003 -0.699 -0.629) 1.375 2.986 ( 0.187 -1.593 -0.127) 1.609 3.004 ( -0.286 1.798 -1.230) 2.197 3.023 ( 0.855 -3.342 0.723) 3.525 3.206 ( -0.406 -1.080 0.512) 1.262 3.274 ( 0.059 -0.984 0.382) 1.057 3.293 ( 0.013 -1.628 -0.587) 1.730 3.561 ( -0.598 -0.816 0.126) 1.020 3.579 ( 0.078 -2.337 0.175) 2.345 3.811 ( 0.198 -4.209 0.597) 4.256 3.873 ( 0.000 -8.189 -0.851) 8.233 4.129 ( -0.526 0.057 2.882) 2.930 4.195 ( 0.291 -0.119 -3.230) 3.245 4.245 ( 1.671 5.398 0.966) 5.732 4.479 ( -0.687 -0.162 -0.290) 0.763 ======================= Grid point 106 (54/60) ======================= q-point: (-0.17 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.668 ( 1.489 7.134 1.050) 7.363 0.835 ( -2.962 1.977 -3.774) 5.189 0.923 ( 1.396 -1.254 1.836) 2.625 1.059 ( -2.362 -2.272 -0.800) 3.374 1.096 ( -0.327 7.516 -0.612) 7.548 1.218 ( 1.932 4.203 4.996) 6.809 1.238 ( -0.389 10.591 -1.544) 10.710 1.377 ( 1.374 2.022 0.169) 2.450 1.382 ( -1.205 2.477 -0.820) 2.874 1.597 ( -2.521 2.131 -4.971) 5.967 1.670 ( 0.917 6.516 0.592) 6.607 1.727 ( 1.409 -2.062 1.790) 3.073 1.783 ( 0.453 -0.183 -0.204) 0.529 1.838 ( 1.650 3.422 1.302) 4.016 1.870 ( 0.355 3.620 -1.124) 3.807 1.898 ( -0.243 3.370 0.373) 3.399 1.912 ( 1.158 1.782 2.728) 3.458 1.988 ( -1.193 2.846 -1.861) 3.604 2.043 ( -0.717 1.258 0.400) 1.502 2.103 ( -1.383 0.705 -0.364) 1.595 2.230 ( 0.545 -2.898 0.411) 2.978 2.321 ( -1.066 -1.257 -1.262) 2.076 2.421 ( 0.596 -0.006 0.530) 0.797 2.477 ( -0.887 -1.439 -0.278) 1.713 2.540 ( 1.084 -0.837 0.709) 1.542 2.573 ( 0.230 0.307 0.655) 0.760 2.615 ( -0.050 -2.880 -0.313) 2.898 2.666 ( 0.633 -1.429 -0.429) 1.621 2.987 ( -0.193 0.139 -0.580) 0.627 2.997 ( -0.055 -1.999 -1.143) 2.304 3.051 ( 1.586 -2.432 2.196) 3.640 3.195 ( -0.644 -1.695 -0.139) 1.819 3.276 ( 0.136 -1.132 0.108) 1.146 3.289 ( -0.419 -1.955 -0.654) 2.103 3.552 ( -0.363 -0.611 -0.119) 0.721 3.574 ( -0.452 -2.576 -0.365) 2.640 3.822 ( 0.692 -4.985 1.832) 5.355 3.873 ( 0.029 -7.428 -0.378) 7.438 4.107 ( -1.200 1.950 2.110) 3.113 4.192 ( -0.469 3.714 -4.623) 5.949 4.300 ( 3.106 1.201 2.156) 3.967 4.462 ( -0.901 -0.508 -0.292) 1.075 ======================= Grid point 107 (55/60) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.803 ( -0.271 4.113 -0.322) 4.134 0.869 ( -0.227 5.482 -0.372) 5.500 0.881 ( -0.082 -3.802 -0.293) 3.814 0.973 ( 0.067 -4.256 0.116) 4.258 1.265 ( 2.091 5.724 2.479) 6.579 1.317 ( 1.002 1.854 3.727) 4.282 1.344 ( -0.270 2.638 -0.467) 2.693 1.396 ( 1.731 -1.450 4.512) 5.045 1.461 ( -2.217 6.924 -5.475) 9.101 1.560 ( -2.940 -1.064 -6.768) 7.456 1.669 ( -0.621 -2.308 -0.347) 2.415 1.698 ( -0.267 -4.001 -1.453) 4.265 1.828 ( 0.107 3.804 0.486) 3.836 1.880 ( -0.128 -1.354 0.092) 1.363 1.956 ( 0.130 3.573 0.347) 3.592 1.976 ( 0.642 2.943 0.814) 3.121 2.001 ( 1.077 2.346 1.798) 3.145 2.013 ( 0.241 3.193 0.892) 3.324 2.047 ( 0.770 -2.411 0.392) 2.561 2.065 ( -0.121 -1.403 0.380) 1.459 2.227 ( 0.260 0.706 0.614) 0.971 2.263 ( -0.667 -2.290 -1.007) 2.589 2.424 ( -0.189 0.321 -0.501) 0.624 2.439 ( -0.270 -0.992 -0.292) 1.068 2.547 ( 0.411 -0.337 0.592) 0.795 2.556 ( -0.400 -1.188 -0.099) 1.258 2.590 ( 0.177 0.879 0.004) 0.897 2.627 ( -0.053 -2.319 0.081) 2.321 2.964 ( 0.018 -0.744 -0.100) 0.751 2.969 ( 0.066 -1.151 -0.258) 1.181 3.074 ( 0.227 2.224 0.415) 2.273 3.132 ( -0.304 -3.038 -0.158) 3.058 3.256 ( -0.048 -0.537 0.040) 0.540 3.258 ( 0.069 -0.714 -0.054) 0.719 3.537 ( -0.224 -0.151 -0.093) 0.286 3.541 ( 0.053 -0.605 -0.418) 0.737 3.750 ( 0.025 -1.741 0.337) 1.774 3.768 ( 0.045 -3.343 -0.193) 3.349 4.185 ( 0.373 4.090 1.833) 4.497 4.232 ( -0.334 0.156 -0.848) 0.925 4.356 ( 0.268 2.180 -0.381) 2.229 4.413 ( -0.238 -2.822 -0.282) 2.846 ======================= Grid point 108 (56/60) ======================= q-point: ( 0.17 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.810 ( 0.796 3.878 0.081) 3.960 0.859 ( -0.690 6.399 0.014) 6.436 0.892 ( 1.150 -4.256 -0.152) 4.411 0.975 ( 0.219 -4.574 0.059) 4.580 1.276 ( -1.474 3.944 -0.822) 4.290 1.300 ( -1.759 2.436 0.227) 3.013 1.372 ( 2.822 5.850 4.449) 7.873 1.417 ( -1.387 4.974 -4.064) 6.571 1.454 ( 2.323 -1.822 3.265) 4.402 1.505 ( -1.658 -0.908 -3.751) 4.201 1.664 ( 0.137 -2.334 0.641) 2.424 1.695 ( -0.016 -3.956 -1.023) 4.086 1.817 ( -1.176 3.245 0.250) 3.461 1.861 ( -1.399 -1.269 0.112) 1.892 1.955 ( -0.896 3.897 -0.216) 4.004 1.983 ( 0.635 2.030 0.130) 2.131 2.005 ( -0.940 1.799 -0.222) 2.042 2.018 ( 0.156 4.363 0.574) 4.404 2.058 ( 0.369 -2.909 -0.854) 3.054 2.078 ( 1.273 -0.852 0.641) 1.661 2.228 ( -0.268 0.625 0.073) 0.684 2.264 ( 0.851 -2.084 0.162) 2.257 2.423 ( 0.032 0.536 -0.235) 0.586 2.442 ( 0.595 -1.164 0.290) 1.340 2.546 ( -0.533 -0.239 -0.230) 0.628 2.554 ( 0.435 -1.152 0.622) 1.380 2.596 ( 0.316 0.778 -0.102) 0.846 2.625 ( -0.147 -1.705 0.051) 1.712 2.962 ( -0.179 -0.605 -0.219) 0.668 2.969 ( -0.072 -1.049 -0.405) 1.126 3.081 ( 0.416 1.999 0.010) 2.042 3.136 ( 0.698 -2.819 0.459) 2.940 3.257 ( 0.136 -0.344 0.060) 0.374 3.261 ( 0.243 -0.711 -0.115) 0.760 3.536 ( 0.109 0.079 0.006) 0.135 3.545 ( 0.322 -0.734 -0.207) 0.828 3.748 ( -0.238 -2.130 0.267) 2.159 3.765 ( -0.361 -3.598 -0.271) 3.626 4.181 ( -0.965 3.392 1.528) 3.843 4.213 ( -1.358 0.579 -0.534) 1.570 4.359 ( 0.068 2.663 -0.646) 2.741 4.420 ( 0.882 -2.946 -0.102) 3.077 ======================= Grid point 109 (57/60) ======================= q-point: ( 0.33 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.818 ( -0.191 6.852 -0.557) 6.877 0.856 ( 0.573 4.007 1.540) 4.331 0.915 ( 0.945 -3.156 -0.493) 3.331 0.984 ( 0.701 -6.336 0.241) 6.379 1.235 ( -1.764 4.209 -1.645) 4.851 1.279 ( -0.717 -0.156 1.441) 1.617 1.354 ( -2.684 4.689 -4.334) 6.926 1.418 ( -2.697 0.662 -4.572) 5.349 1.470 ( 3.714 5.212 4.367) 7.747 1.556 ( 4.370 -1.078 6.177) 7.643 1.668 ( 0.016 -1.456 0.396) 1.509 1.699 ( 0.522 -3.386 0.163) 3.429 1.794 ( -0.884 3.099 0.378) 3.245 1.839 ( -0.766 -1.512 0.061) 1.696 1.925 ( -1.860 4.184 -1.517) 4.823 1.972 ( -2.149 0.465 -2.224) 3.128 1.992 ( -0.262 3.733 -0.770) 3.821 2.015 ( -0.105 2.454 0.391) 2.487 2.067 ( 0.424 -2.334 -0.888) 2.533 2.096 ( 0.437 -3.137 -0.219) 3.175 2.225 ( 0.098 2.607 0.111) 2.611 2.287 ( 1.249 -2.659 1.074) 3.128 2.424 ( 0.037 1.327 0.043) 1.328 2.456 ( 0.608 -1.723 0.807) 1.998 2.540 ( -0.058 0.675 -0.367) 0.771 2.564 ( 0.517 -1.697 0.700) 1.907 2.597 ( -0.219 1.177 -0.216) 1.216 2.622 ( -0.100 -1.112 -0.105) 1.121 2.958 ( -0.184 -0.473 -0.457) 0.683 2.967 ( -0.049 -1.250 -0.504) 1.348 3.086 ( 0.047 3.128 -0.348) 3.148 3.154 ( 1.036 -3.146 1.064) 3.479 3.260 ( 0.117 -0.129 0.001) 0.174 3.266 ( 0.274 -0.646 -0.083) 0.707 3.541 ( 0.407 0.144 0.148) 0.456 3.552 ( 0.306 -0.683 0.040) 0.749 3.743 ( -0.273 -2.648 0.067) 2.663 3.755 ( -0.592 -3.737 -0.331) 3.798 4.157 ( -1.263 2.485 1.277) 3.066 4.187 ( -1.218 -0.328 -0.277) 1.292 4.360 ( 0.129 4.450 -0.624) 4.495 4.440 ( 0.949 -3.173 -0.147) 3.315 ======================= Grid point 110 (58/60) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.812 ( -0.224 8.716 -0.465) 8.731 0.874 ( 1.051 1.810 1.964) 2.870 0.919 ( -0.511 -1.369 -1.415) 2.035 0.995 ( 0.087 -7.723 0.651) 7.751 1.220 ( 0.054 3.380 -0.191) 3.386 1.272 ( -0.393 -0.822 -0.631) 1.108 1.311 ( -0.990 3.787 -0.883) 4.013 1.364 ( -2.379 0.210 -3.642) 4.355 1.536 ( 2.419 6.958 3.413) 8.119 1.633 ( 2.944 -1.274 3.972) 5.106 1.665 ( 0.012 0.647 0.624) 0.899 1.710 ( 0.457 -2.586 0.033) 2.626 1.792 ( 0.509 2.001 0.815) 2.220 1.833 ( 0.055 -1.483 -0.135) 1.490 1.894 ( -0.924 3.889 -1.804) 4.385 1.931 ( -1.575 0.973 -2.871) 3.416 1.978 ( -0.851 4.260 -0.823) 4.422 2.017 ( 0.125 0.192 0.727) 0.762 2.067 ( -0.390 -1.592 -1.210) 2.038 2.096 ( -0.278 -4.617 -0.250) 4.632 2.230 ( 0.203 3.729 0.366) 3.752 2.304 ( 0.425 -3.221 0.929) 3.379 2.425 ( 0.151 1.727 0.103) 1.737 2.463 ( 0.115 -2.008 0.754) 2.148 2.541 ( -0.014 1.168 -0.215) 1.187 2.572 ( 0.190 -1.864 0.517) 1.943 2.590 ( -0.344 1.799 -0.123) 1.836 2.622 ( 0.070 -1.165 -0.237) 1.191 2.956 ( 0.007 -0.499 -0.492) 0.701 2.967 ( -0.012 -1.566 -0.606) 1.679 3.084 ( -0.221 4.340 -0.186) 4.350 3.168 ( 0.209 -3.522 1.016) 3.672 3.261 ( -0.006 -0.048 -0.008) 0.049 3.269 ( 0.015 -0.694 -0.082) 0.699 3.548 ( 0.205 -0.066 0.078) 0.229 3.555 ( 0.035 -0.596 0.163) 0.619 3.739 ( -0.151 -2.540 -0.099) 2.546 3.747 ( 0.005 -3.616 -0.234) 3.624 4.144 ( -0.037 1.747 1.428) 2.257 4.173 ( -0.106 -0.937 -0.360) 1.010 4.361 ( -0.057 5.487 -0.522) 5.512 4.451 ( 0.137 -3.308 -0.271) 3.321 ======================= Grid point 111 (59/60) ======================= q-point: (-0.33 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.813 ( 0.283 9.009 -0.087) 9.014 0.890 ( -0.003 0.491 1.413) 1.495 0.900 ( -0.872 -0.261 -1.685) 1.915 0.985 ( -0.890 -7.688 0.391) 7.749 1.223 ( -0.073 3.982 -0.580) 4.025 1.265 ( 0.495 1.920 0.747) 2.119 1.322 ( 0.797 -0.710 -0.113) 1.074 1.340 ( 0.606 0.549 0.903) 1.218 1.551 ( -0.917 7.796 -0.828) 7.894 1.645 ( -0.830 -0.368 -0.714) 1.155 1.686 ( 0.844 -0.370 0.348) 0.985 1.713 ( -0.118 -2.258 -0.796) 2.397 1.800 ( 0.379 2.411 -0.058) 2.441 1.842 ( 0.955 -0.892 -0.180) 1.319 1.900 ( 1.466 3.090 -0.015) 3.420 1.926 ( 1.273 1.476 -0.245) 1.964 1.967 ( -0.259 4.209 0.595) 4.259 2.021 ( 0.181 -0.409 0.599) 0.748 2.053 ( -0.883 -1.260 -0.540) 1.631 2.086 ( -0.753 -4.797 0.156) 4.859 2.230 ( -0.199 3.614 0.055) 3.620 2.302 ( -0.711 -3.042 0.166) 3.128 2.428 ( 0.115 1.393 -0.173) 1.409 2.461 ( -0.319 -1.858 0.346) 1.917 2.537 ( -0.250 1.408 -0.026) 1.430 2.571 ( -0.302 -1.971 0.268) 2.012 2.588 ( 0.080 1.677 0.265) 1.699 2.624 ( 0.167 -1.706 -0.226) 1.729 2.958 ( 0.181 -0.642 -0.388) 0.771 2.967 ( 0.017 -1.596 -0.543) 1.685 3.079 ( -0.287 4.340 0.185) 4.354 3.162 ( -0.753 -3.542 0.526) 3.660 3.260 ( -0.120 -0.244 0.018) 0.272 3.267 ( -0.293 -0.823 -0.100) 0.879 3.547 ( -0.242 -0.157 -0.188) 0.344 3.553 ( -0.304 -0.677 -0.001) 0.742 3.740 ( 0.295 -2.021 0.209) 2.053 3.754 ( 0.517 -3.502 -0.257) 3.550 4.153 ( 0.750 2.034 1.312) 2.534 4.188 ( 1.593 -1.134 -0.100) 1.957 4.357 ( -0.283 5.316 -0.495) 5.346 4.444 ( -0.742 -3.221 -0.381) 3.328 ======================= Grid point 112 (60/60) ======================= q-point: (-0.17 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-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| 0.814 ( -0.403 6.830 -0.186) 6.844 0.874 ( -0.582 2.547 -0.767) 2.723 0.891 ( -0.705 -1.952 -0.092) 2.078 0.973 ( -0.215 -5.836 0.180) 5.843 1.229 ( 1.126 5.525 1.108) 5.746 1.289 ( 1.581 1.154 3.093) 3.661 1.334 ( 0.825 0.979 0.662) 1.441 1.370 ( 1.554 -1.434 2.249) 3.087 1.512 ( -2.643 8.473 -4.350) 9.884 1.613 ( -2.324 -0.745 -4.672) 5.271 1.684 ( -0.705 -1.671 -1.250) 2.203 1.706 ( -0.490 -3.201 -1.323) 3.498 1.815 ( 1.023 3.924 0.393) 4.074 1.865 ( 1.286 -0.939 -0.106) 1.596 1.937 ( 2.020 4.019 1.079) 4.626 1.965 ( 1.236 2.125 1.646) 2.959 1.968 ( 1.206 3.068 1.710) 3.713 2.016 ( -0.593 0.523 -0.213) 0.819 2.042 ( -0.202 -1.424 0.693) 1.596 2.072 ( -0.611 -3.737 0.767) 3.864 2.225 ( -0.128 2.441 0.031) 2.445 2.282 ( -1.151 -2.622 -0.629) 2.931 2.428 ( -0.124 0.818 -0.455) 0.944 2.450 ( -0.760 -1.286 -0.214) 1.509 2.538 ( 0.372 0.655 0.361) 0.835 2.563 ( -0.408 -1.827 0.004) 1.872 2.589 ( -0.013 1.171 0.296) 1.208 2.627 ( 0.072 -2.256 -0.059) 2.258 2.962 ( 0.194 -0.768 -0.247) 0.829 2.967 ( 0.099 -1.356 -0.285) 1.389 3.074 ( -0.192 3.305 0.422) 3.338 3.145 ( -0.940 -3.371 -0.032) 3.500 3.258 ( -0.087 -0.509 0.029) 0.517 3.260 ( -0.295 -0.772 -0.062) 0.829 3.542 ( -0.245 -0.205 -0.286) 0.429 3.545 ( -0.401 -0.610 -0.246) 0.770 3.747 ( 0.310 -1.757 0.351) 1.818 3.763 ( 0.424 -3.343 -0.201) 3.376 4.171 ( 0.970 3.472 1.542) 3.921 4.221 ( 1.473 -1.088 -0.354) 1.865 4.353 ( -0.064 3.948 -0.410) 3.969 4.427 ( -0.958 -2.985 -0.412) 3.162 =================== 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 13.938 36.312 23.066 0.000 11.334 0.000 3/8316 20.0 4.819 13.844 8.447 0.000 4.210 0.000 3/8316 30.0 2.712 7.860 4.782 0.000 2.379 0.000 3/8316 40.0 1.861 5.401 3.271 0.000 1.619 0.000 3/8316 50.0 1.417 4.120 2.480 0.000 1.220 0.000 3/8316 60.0 1.147 3.343 2.001 0.000 0.979 0.000 3/8316 70.0 0.966 2.821 1.680 0.000 0.818 0.000 3/8316 80.0 0.836 2.445 1.449 0.000 0.703 0.000 3/8316 90.0 0.737 2.160 1.276 0.000 0.617 0.000 3/8316 100.0 0.660 1.936 1.140 0.000 0.550 0.000 3/8316 110.0 0.597 1.755 1.031 0.000 0.497 0.000 3/8316 120.0 0.546 1.605 0.942 0.000 0.453 0.000 3/8316 130.0 0.503 1.480 0.866 0.000 0.416 0.000 3/8316 140.0 0.466 1.372 0.803 0.000 0.385 0.000 3/8316 150.0 0.434 1.280 0.748 0.000 0.358 0.000 3/8316 160.0 0.406 1.199 0.700 0.000 0.335 0.000 3/8316 170.0 0.382 1.128 0.658 0.000 0.315 0.000 3/8316 180.0 0.361 1.065 0.621 0.000 0.297 0.000 3/8316 190.0 0.341 1.008 0.587 0.000 0.281 0.000 3/8316 200.0 0.324 0.958 0.557 0.000 0.266 0.000 3/8316 210.0 0.309 0.912 0.531 0.000 0.254 0.000 3/8316 220.0 0.294 0.870 0.506 0.000 0.242 0.000 3/8316 230.0 0.282 0.832 0.484 0.000 0.231 0.000 3/8316 240.0 0.270 0.797 0.464 0.000 0.221 0.000 3/8316 250.0 0.259 0.765 0.445 0.000 0.212 0.000 3/8316 260.0 0.249 0.736 0.428 0.000 0.204 0.000 3/8316 270.0 0.240 0.708 0.412 0.000 0.196 0.000 3/8316 280.0 0.231 0.683 0.397 0.000 0.189 0.000 3/8316 290.0 0.223 0.659 0.383 0.000 0.183 0.000 3/8316 300.0 0.215 0.637 0.370 0.000 0.177 0.000 3/8316 310.0 0.209 0.617 0.358 0.000 0.171 0.000 3/8316 320.0 0.202 0.598 0.347 0.000 0.165 0.000 3/8316 330.0 0.196 0.579 0.336 0.000 0.160 0.000 3/8316 340.0 0.190 0.562 0.326 0.000 0.156 0.000 3/8316 350.0 0.185 0.546 0.317 0.000 0.151 0.000 3/8316 360.0 0.179 0.531 0.308 0.000 0.147 0.000 3/8316 370.0 0.175 0.517 0.300 0.000 0.143 0.000 3/8316 380.0 0.170 0.503 0.292 0.000 0.139 0.000 3/8316 390.0 0.166 0.490 0.284 0.000 0.136 0.000 3/8316 400.0 0.161 0.478 0.277 0.000 0.132 0.000 3/8316 410.0 0.158 0.466 0.270 0.000 0.129 0.000 3/8316 420.0 0.154 0.455 0.264 0.000 0.126 0.000 3/8316 430.0 0.150 0.445 0.258 0.000 0.123 0.000 3/8316 440.0 0.147 0.434 0.252 0.000 0.120 0.000 3/8316 450.0 0.143 0.425 0.246 0.000 0.117 0.000 3/8316 460.0 0.140 0.415 0.241 0.000 0.115 0.000 3/8316 470.0 0.137 0.407 0.236 0.000 0.112 0.000 3/8316 480.0 0.134 0.398 0.231 0.000 0.110 0.000 3/8316 490.0 0.132 0.390 0.226 0.000 0.108 0.000 3/8316 500.0 0.129 0.382 0.222 0.000 0.106 0.000 3/8316 510.0 0.127 0.375 0.217 0.000 0.104 0.000 3/8316 520.0 0.124 0.368 0.213 0.000 0.102 0.000 3/8316 530.0 0.122 0.361 0.209 0.000 0.100 0.000 3/8316 540.0 0.120 0.354 0.205 0.000 0.098 0.000 3/8316 550.0 0.117 0.347 0.201 0.000 0.096 0.000 3/8316 560.0 0.115 0.341 0.198 0.000 0.094 0.000 3/8316 570.0 0.113 0.335 0.194 0.000 0.093 0.000 3/8316 580.0 0.111 0.329 0.191 0.000 0.091 0.000 3/8316 590.0 0.109 0.324 0.188 0.000 0.089 0.000 3/8316 600.0 0.108 0.318 0.185 0.000 0.088 0.000 3/8316 610.0 0.106 0.313 0.182 0.000 0.086 0.000 3/8316 620.0 0.104 0.308 0.179 0.000 0.085 0.000 3/8316 630.0 0.102 0.303 0.176 0.000 0.084 0.000 3/8316 640.0 0.101 0.299 0.173 0.000 0.082 0.000 3/8316 650.0 0.099 0.294 0.170 0.000 0.081 0.000 3/8316 660.0 0.098 0.290 0.168 0.000 0.080 0.000 3/8316 670.0 0.096 0.285 0.165 0.000 0.079 0.000 3/8316 680.0 0.095 0.281 0.163 0.000 0.078 0.000 3/8316 690.0 0.094 0.277 0.161 0.000 0.076 0.000 3/8316 700.0 0.092 0.273 0.158 0.000 0.075 0.000 3/8316 710.0 0.091 0.269 0.156 0.000 0.074 0.000 3/8316 720.0 0.090 0.265 0.154 0.000 0.073 0.000 3/8316 730.0 0.088 0.262 0.152 0.000 0.072 0.000 3/8316 740.0 0.087 0.258 0.150 0.000 0.071 0.000 3/8316 750.0 0.086 0.255 0.148 0.000 0.070 0.000 3/8316 760.0 0.085 0.251 0.146 0.000 0.069 0.000 3/8316 770.0 0.084 0.248 0.144 0.000 0.068 0.000 3/8316 780.0 0.083 0.245 0.142 0.000 0.068 0.000 3/8316 790.0 0.082 0.242 0.140 0.000 0.067 0.000 3/8316 800.0 0.081 0.239 0.138 0.000 0.066 0.000 3/8316 810.0 0.080 0.236 0.137 0.000 0.065 0.000 3/8316 820.0 0.079 0.233 0.135 0.000 0.064 0.000 3/8316 830.0 0.078 0.230 0.133 0.000 0.064 0.000 3/8316 840.0 0.077 0.227 0.132 0.000 0.063 0.000 3/8316 850.0 0.076 0.225 0.130 0.000 0.062 0.000 3/8316 860.0 0.075 0.222 0.129 0.000 0.061 0.000 3/8316 870.0 0.074 0.220 0.127 0.000 0.061 0.000 3/8316 880.0 0.073 0.217 0.126 0.000 0.060 0.000 3/8316 890.0 0.072 0.215 0.124 0.000 0.059 0.000 3/8316 900.0 0.072 0.212 0.123 0.000 0.059 0.000 3/8316 910.0 0.071 0.210 0.122 0.000 0.058 0.000 3/8316 920.0 0.070 0.208 0.120 0.000 0.057 0.000 3/8316 930.0 0.069 0.205 0.119 0.000 0.057 0.000 3/8316 940.0 0.069 0.203 0.118 0.000 0.056 0.000 3/8316 950.0 0.068 0.201 0.117 0.000 0.055 0.000 3/8316 960.0 0.067 0.199 0.115 0.000 0.055 0.000 3/8316 970.0 0.067 0.197 0.114 0.000 0.054 0.000 3/8316 980.0 0.066 0.195 0.113 0.000 0.054 0.000 3/8316 990.0 0.065 0.193 0.112 0.000 0.053 0.000 3/8316 1000.0 0.065 0.191 0.111 0.000 0.053 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 23:48:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|