----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:26:19]------------------------- 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: [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmna (53) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.747442069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.681737040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.026438659999998 Atomic positions (fractional): *1 Ag 0.75000000000000 0.19147745722011 0.75000000000000 107.868 2 Ag 0.25000000000000 0.80852254277989 0.25000000000000 107.868 3 Ag 0.75000000000000 0.80852254277989 0.25000000000000 107.868 4 Ag 0.25000000000000 0.19147745722011 0.75000000000000 107.868 *5 Se 0.62076982586553 0.87068216555626 0.86950754107276 78.960 6 Se 0.87923017413447 0.12931783444374 0.36950754107276 78.960 *7 Se 0.00000000000000 0.10335581126868 0.77160094520678 78.960 8 Se 0.12076982586553 0.12931783444374 0.36950754107276 78.960 9 Se 0.00000000000000 0.89664418873132 0.22839905479322 78.960 10 Se 0.62076982586553 0.12931783444374 0.13049245892724 78.960 11 Se 0.37923017413447 0.87068216555626 0.86950754107276 78.960 12 Se 0.50000000000000 0.10335581126868 0.72839905479322 78.960 13 Se 0.50000000000000 0.89664418873132 0.27160094520678 78.960 14 Se 0.37923017413447 0.12931783444374 0.13049245892724 78.960 15 Se 0.12076982586553 0.87068216555626 0.63049245892724 78.960 16 Se 0.87923017413447 0.87068216555626 0.63049245892724 78.960 *17 I 0.16168513997708 0.50000000000000 0.00000000000000 126.904 18 I 0.33831486002292 0.50000000000000 0.50000000000000 126.904 19 I 0.66168513997708 0.50000000000000 0.50000000000000 126.904 20 I 0.83831486002292 0.50000000000000 0.00000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.747442069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.681737040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.026438659999998 Atomic positions (fractional): *1 Ag 0.75000000000000 0.19147745722011 0.75000000000000 107.868 > 1 2 Ag 0.25000000000000 0.80852254277989 0.25000000000000 107.868 > 2 3 Ag 0.75000000000000 0.80852254277989 0.25000000000000 107.868 > 3 4 Ag 0.25000000000000 0.19147745722011 0.75000000000000 107.868 > 4 *5 Se 0.62076982586553 0.87068216555626 0.86950754107276 78.960 > 5 6 Se 0.87923017413447 0.12931783444374 0.36950754107276 78.960 > 6 *7 Se 0.00000000000000 0.10335581126868 0.77160094520678 78.960 > 7 8 Se 0.12076982586553 0.12931783444374 0.36950754107276 78.960 > 8 9 Se 0.00000000000000 0.89664418873132 0.22839905479322 78.960 > 9 10 Se 0.62076982586553 0.12931783444374 0.13049245892724 78.960 > 10 11 Se 0.37923017413447 0.87068216555626 0.86950754107276 78.960 > 11 12 Se 0.50000000000000 0.10335581126868 0.72839905479322 78.960 > 12 13 Se 0.50000000000000 0.89664418873132 0.27160094520678 78.960 > 13 14 Se 0.37923017413447 0.12931783444374 0.13049245892724 78.960 > 14 15 Se 0.12076982586553 0.87068216555626 0.63049245892724 78.960 > 15 16 Se 0.87923017413447 0.87068216555626 0.63049245892724 78.960 > 16 *17 I 0.16168513997708 0.50000000000000 0.00000000000000 126.904 > 17 18 I 0.33831486002292 0.50000000000000 0.50000000000000 126.904 > 18 19 I 0.66168513997708 0.50000000000000 0.50000000000000 126.904 > 19 20 I 0.83831486002292 0.50000000000000 0.00000000000000 126.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.747442069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.045211119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.052877319999997 Atomic positions (fractional): *1 Ag 0.75000000000000 0.06382581907337 0.37500000000000 107.868 > 1 2 Ag 0.75000000000000 0.39715915240670 0.37500000000000 107.868 > 1 3 Ag 0.75000000000000 0.73049248574004 0.37500000000000 107.868 > 1 4 Ag 0.75000000000000 0.06382581907337 0.87500000000000 107.868 > 1 5 Ag 0.75000000000000 0.39715915240670 0.87500000000000 107.868 > 1 6 Ag 0.75000000000000 0.73049248574004 0.87500000000000 107.868 > 1 7 Ag 0.25000000000000 0.26950751425996 0.12500000000000 107.868 > 2 8 Ag 0.25000000000000 0.60284084759330 0.12500000000000 107.868 > 2 9 Ag 0.25000000000000 0.93617418092663 0.12500000000000 107.868 > 2 10 Ag 0.25000000000000 0.26950751425996 0.62500000000000 107.868 > 2 11 Ag 0.25000000000000 0.60284084759330 0.62500000000000 107.868 > 2 12 Ag 0.25000000000000 0.93617418092663 0.62500000000000 107.868 > 2 13 Ag 0.75000000000000 0.26950751425996 0.12500000000000 107.868 > 3 14 Ag 0.75000000000000 0.60284084759330 0.12500000000000 107.868 > 3 15 Ag 0.75000000000000 0.93617418092663 0.12500000000000 107.868 > 3 16 Ag 0.75000000000000 0.26950751425996 0.62500000000000 107.868 > 3 17 Ag 0.75000000000000 0.60284084759330 0.62500000000000 107.868 > 3 18 Ag 0.75000000000000 0.93617418092663 0.62500000000000 107.868 > 3 19 Ag 0.25000000000000 0.06382581907337 0.37500000000000 107.868 > 4 20 Ag 0.25000000000000 0.39715915240670 0.37500000000000 107.868 > 4 21 Ag 0.25000000000000 0.73049248574004 0.37500000000000 107.868 > 4 22 Ag 0.25000000000000 0.06382581907337 0.87500000000000 107.868 > 4 23 Ag 0.25000000000000 0.39715915240670 0.87500000000000 107.868 > 4 24 Ag 0.25000000000000 0.73049248574004 0.87500000000000 107.868 > 4 *25 Se 0.62076982586553 0.29022738851875 0.43475377053638 78.960 > 5 26 Se 0.62076982586553 0.62356072185209 0.43475377053638 78.960 > 5 27 Se 0.62076982586553 0.95689405518542 0.43475377053638 78.960 > 5 28 Se 0.62076982586553 0.29022738851875 0.93475377053638 78.960 > 5 29 Se 0.62076982586553 0.62356072185209 0.93475377053638 78.960 > 5 30 Se 0.62076982586553 0.95689405518542 0.93475377053638 78.960 > 5 31 Se 0.87923017413447 0.04310594481458 0.18475377053638 78.960 > 6 32 Se 0.87923017413447 0.37643927814791 0.18475377053638 78.960 > 6 33 Se 0.87923017413447 0.70977261148124 0.18475377053638 78.960 > 6 34 Se 0.87923017413447 0.04310594481458 0.68475377053638 78.960 > 6 35 Se 0.87923017413447 0.37643927814791 0.68475377053638 78.960 > 6 36 Se 0.87923017413447 0.70977261148124 0.68475377053638 78.960 > 6 *37 Se 0.00000000000000 0.03445193708956 0.38580047260339 78.960 > 7 38 Se 0.00000000000000 0.36778527042289 0.38580047260339 78.960 > 7 39 Se 0.00000000000000 0.70111860375623 0.38580047260339 78.960 > 7 40 Se 0.00000000000000 0.03445193708956 0.88580047260339 78.960 > 7 41 Se 0.00000000000000 0.36778527042289 0.88580047260339 78.960 > 7 42 Se 0.00000000000000 0.70111860375623 0.88580047260339 78.960 > 7 43 Se 0.12076982586553 0.04310594481458 0.18475377053638 78.960 > 8 44 Se 0.12076982586553 0.37643927814791 0.18475377053638 78.960 > 8 45 Se 0.12076982586553 0.70977261148124 0.18475377053638 78.960 > 8 46 Se 0.12076982586553 0.04310594481458 0.68475377053638 78.960 > 8 47 Se 0.12076982586553 0.37643927814791 0.68475377053638 78.960 > 8 48 Se 0.12076982586553 0.70977261148124 0.68475377053638 78.960 > 8 49 Se 0.00000000000000 0.29888139624377 0.11419952739661 78.960 > 9 50 Se 0.00000000000000 0.63221472957711 0.11419952739661 78.960 > 9 51 Se 0.00000000000000 0.96554806291044 0.11419952739661 78.960 > 9 52 Se 0.00000000000000 0.29888139624377 0.61419952739661 78.960 > 9 53 Se 0.00000000000000 0.63221472957711 0.61419952739661 78.960 > 9 54 Se 0.00000000000000 0.96554806291044 0.61419952739661 78.960 > 9 55 Se 0.62076982586553 0.04310594481458 0.06524622946362 78.960 > 10 56 Se 0.62076982586553 0.37643927814791 0.06524622946362 78.960 > 10 57 Se 0.62076982586553 0.70977261148124 0.06524622946362 78.960 > 10 58 Se 0.62076982586553 0.04310594481458 0.56524622946362 78.960 > 10 59 Se 0.62076982586553 0.37643927814791 0.56524622946362 78.960 > 10 60 Se 0.62076982586553 0.70977261148124 0.56524622946362 78.960 > 10 61 Se 0.37923017413447 0.29022738851875 0.43475377053638 78.960 > 11 62 Se 0.37923017413447 0.62356072185209 0.43475377053638 78.960 > 11 63 Se 0.37923017413447 0.95689405518542 0.43475377053638 78.960 > 11 64 Se 0.37923017413447 0.29022738851875 0.93475377053638 78.960 > 11 65 Se 0.37923017413447 0.62356072185209 0.93475377053638 78.960 > 11 66 Se 0.37923017413447 0.95689405518542 0.93475377053638 78.960 > 11 67 Se 0.50000000000000 0.03445193708956 0.36419952739661 78.960 > 12 68 Se 0.50000000000000 0.36778527042289 0.36419952739661 78.960 > 12 69 Se 0.50000000000000 0.70111860375623 0.36419952739661 78.960 > 12 70 Se 0.50000000000000 0.03445193708956 0.86419952739661 78.960 > 12 71 Se 0.50000000000000 0.36778527042289 0.86419952739661 78.960 > 12 72 Se 0.50000000000000 0.70111860375623 0.86419952739661 78.960 > 12 73 Se 0.50000000000000 0.29888139624377 0.13580047260339 78.960 > 13 74 Se 0.50000000000000 0.63221472957711 0.13580047260339 78.960 > 13 75 Se 0.50000000000000 0.96554806291044 0.13580047260339 78.960 > 13 76 Se 0.50000000000000 0.29888139624377 0.63580047260339 78.960 > 13 77 Se 0.50000000000000 0.63221472957711 0.63580047260339 78.960 > 13 78 Se 0.50000000000000 0.96554806291044 0.63580047260339 78.960 > 13 79 Se 0.37923017413447 0.04310594481458 0.06524622946362 78.960 > 14 80 Se 0.37923017413447 0.37643927814791 0.06524622946362 78.960 > 14 81 Se 0.37923017413447 0.70977261148124 0.06524622946362 78.960 > 14 82 Se 0.37923017413447 0.04310594481458 0.56524622946362 78.960 > 14 83 Se 0.37923017413447 0.37643927814791 0.56524622946362 78.960 > 14 84 Se 0.37923017413447 0.70977261148124 0.56524622946362 78.960 > 14 85 Se 0.12076982586553 0.29022738851875 0.31524622946362 78.960 > 15 86 Se 0.12076982586553 0.62356072185209 0.31524622946362 78.960 > 15 87 Se 0.12076982586553 0.95689405518542 0.31524622946362 78.960 > 15 88 Se 0.12076982586553 0.29022738851875 0.81524622946362 78.960 > 15 89 Se 0.12076982586553 0.62356072185209 0.81524622946362 78.960 > 15 90 Se 0.12076982586553 0.95689405518542 0.81524622946362 78.960 > 15 91 Se 0.87923017413447 0.29022738851875 0.31524622946362 78.960 > 16 92 Se 0.87923017413447 0.62356072185209 0.31524622946362 78.960 > 16 93 Se 0.87923017413447 0.95689405518542 0.31524622946362 78.960 > 16 94 Se 0.87923017413447 0.29022738851875 0.81524622946362 78.960 > 16 95 Se 0.87923017413447 0.62356072185209 0.81524622946362 78.960 > 16 96 Se 0.87923017413447 0.95689405518542 0.81524622946362 78.960 > 16 *97 I 0.16168513997708 0.16666666666667 0.00000000000000 126.904 > 17 98 I 0.16168513997708 0.50000000000000 0.00000000000000 126.904 > 17 99 I 0.16168513997708 0.83333333333333 0.00000000000000 126.904 > 17 100 I 0.16168513997708 0.16666666666667 0.50000000000000 126.904 > 17 101 I 0.16168513997708 0.50000000000000 0.50000000000000 126.904 > 17 102 I 0.16168513997708 0.83333333333333 0.50000000000000 126.904 > 17 103 I 0.33831486002292 0.16666666666667 0.25000000000000 126.904 > 18 104 I 0.33831486002292 0.50000000000000 0.25000000000000 126.904 > 18 105 I 0.33831486002292 0.83333333333333 0.25000000000000 126.904 > 18 106 I 0.33831486002292 0.16666666666667 0.75000000000000 126.904 > 18 107 I 0.33831486002292 0.50000000000000 0.75000000000000 126.904 > 18 108 I 0.33831486002292 0.83333333333333 0.75000000000000 126.904 > 18 109 I 0.66168513997708 0.16666666666667 0.25000000000000 126.904 > 19 110 I 0.66168513997708 0.50000000000000 0.25000000000000 126.904 > 19 111 I 0.66168513997708 0.83333333333333 0.25000000000000 126.904 > 19 112 I 0.66168513997708 0.16666666666667 0.75000000000000 126.904 > 19 113 I 0.66168513997708 0.50000000000000 0.75000000000000 126.904 > 19 114 I 0.66168513997708 0.83333333333333 0.75000000000000 126.904 > 19 115 I 0.83831486002292 0.16666666666667 0.00000000000000 126.904 > 20 116 I 0.83831486002292 0.50000000000000 0.00000000000000 126.904 > 20 117 I 0.83831486002292 0.83333333333333 0.00000000000000 126.904 > 20 118 I 0.83831486002292 0.16666666666667 0.50000000000000 126.904 > 20 119 I 0.83831486002292 0.50000000000000 0.50000000000000 126.904 > 20 120 I 0.83831486002292 0.83333333333333 0.50000000000000 126.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9076662 0.0000000 0.0000000 0.0000000 7.0262828 0.0000000 0.0000000 0.0000000 12.2135554 -------------------------- Born effective charges -------------------------- 1 Ag 1.0701236 0.0000000 0.3349028 0.0000000 0.7822896 0.0000000 0.1338662 0.0000000 1.2838261 2 Ag 1.0701236 0.0000000 0.3349028 0.0000000 0.7822896 0.0000000 0.1338662 0.0000000 1.2838261 3 Ag 1.0701236 0.0000000 -0.3349028 0.0000000 0.7822896 0.0000000 -0.1338662 0.0000000 1.2838261 4 Ag 1.0701236 0.0000000 -0.3349028 0.0000000 0.7822896 0.0000000 -0.1338662 0.0000000 1.2838261 5 Se -0.0834006 -0.3527595 0.1955268 -0.4237184 0.1631217 0.4228792 0.1680152 0.5140203 0.7700057 6 Se -0.0834006 -0.3527595 -0.1955268 -0.4237184 0.1631217 -0.4228792 -0.1680152 -0.5140203 0.7700057 7 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 0.4998240 0.0000000 0.3700716 0.1387626 8 Se -0.0834006 0.3527595 0.1955268 0.4237184 0.1631217 -0.4228792 0.1680152 -0.5140203 0.7700057 9 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 0.4998240 0.0000000 0.3700716 0.1387626 10 Se -0.0834006 0.3527595 -0.1955268 0.4237184 0.1631217 0.4228792 -0.1680152 0.5140203 0.7700057 11 Se -0.0834006 0.3527595 -0.1955268 0.4237184 0.1631217 0.4228792 -0.1680152 0.5140203 0.7700057 12 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 -0.4998240 0.0000000 -0.3700716 0.1387626 13 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 -0.4998240 0.0000000 -0.3700716 0.1387626 14 Se -0.0834006 -0.3527595 0.1955268 -0.4237184 0.1631217 0.4228792 0.1680152 0.5140203 0.7700057 15 Se -0.0834006 -0.3527595 -0.1955268 -0.4237184 0.1631217 -0.4228792 -0.1680152 -0.5140203 0.7700057 16 Se -0.0834006 0.3527595 0.1955268 0.4237184 0.1631217 -0.4228792 0.1680152 -0.5140203 0.7700057 17 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 0.1842355 0.0000000 0.0859672 -2.9626002 18 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 -0.1842355 0.0000000 -0.0859672 -2.9626002 19 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 -0.1842355 0.0000000 -0.0859672 -2.9626002 20 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 0.1842355 0.0000000 0.0859672 -2.9626002 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1435 Number of blocks in projector: 1435 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: 308 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 185 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 185 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 185 Use standard eigh solver. Tree of FC basis block matrices: - (1435, 1411), data: False |-- (185, 181), data: True |-- (185, 181), data: True |-- (185, 181), data: True |-- (280, 278), data: True |-- (292, 288), data: True |-- (308, 302), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 2.038 Solver_block: 200 / 320 - Time: 2.059 Solver_block: 300 / 320 - Time: 2.053 Solver_block: 320 / 320 - Time: 0.500 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.681 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1435 Number of blocks in projector: 1435 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: 308 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 185 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 185 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 185 Use standard eigh solver. Tree of FC basis block matrices: - (1435, 1411), data: False |-- (185, 181), data: True |-- (185, 181), data: True |-- (185, 181), data: True |-- (280, 278), data: True |-- (292, 288), data: True |-- (308, 302), 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 18:26:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:26:41]------------------------- 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): [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmna (53) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.747442069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.681737040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.026438659999998 Atomic positions (fractional): 1 Ag 0.75000000000000 0.19147745722011 0.75000000000000 107.868 2 Ag 0.25000000000000 0.80852254277989 0.25000000000000 107.868 3 Ag 0.75000000000000 0.80852254277989 0.25000000000000 107.868 4 Ag 0.25000000000000 0.19147745722011 0.75000000000000 107.868 5 Se 0.62076982586553 0.87068216555626 0.86950754107276 78.960 6 Se 0.87923017413447 0.12931783444374 0.36950754107276 78.960 7 Se 0.00000000000000 0.10335581126868 0.77160094520678 78.960 8 Se 0.12076982586553 0.12931783444374 0.36950754107276 78.960 9 Se 0.00000000000000 0.89664418873132 0.22839905479322 78.960 10 Se 0.62076982586553 0.12931783444374 0.13049245892724 78.960 11 Se 0.37923017413447 0.87068216555626 0.86950754107276 78.960 12 Se 0.50000000000000 0.10335581126868 0.72839905479322 78.960 13 Se 0.50000000000000 0.89664418873132 0.27160094520678 78.960 14 Se 0.37923017413447 0.12931783444374 0.13049245892724 78.960 15 Se 0.12076982586553 0.87068216555626 0.63049245892724 78.960 16 Se 0.87923017413447 0.87068216555626 0.63049245892724 78.960 17 I 0.16168513997708 0.50000000000000 0.00000000000000 126.904 18 I 0.33831486002292 0.50000000000000 0.50000000000000 126.904 19 I 0.66168513997708 0.50000000000000 0.50000000000000 126.904 20 I 0.83831486002292 0.50000000000000 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.747442069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.045211119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.052877319999997 Atomic positions (fractional): 1 Ag 0.75000000000000 0.06382581907337 0.37500000000000 107.868 > 1 2 Ag 0.75000000000000 0.39715915240670 0.37500000000000 107.868 > 1 3 Ag 0.75000000000000 0.73049248574004 0.37500000000000 107.868 > 1 4 Ag 0.75000000000000 0.06382581907337 0.87500000000000 107.868 > 1 5 Ag 0.75000000000000 0.39715915240670 0.87500000000000 107.868 > 1 6 Ag 0.75000000000000 0.73049248574004 0.87500000000000 107.868 > 1 7 Ag 0.25000000000000 0.26950751425996 0.12500000000000 107.868 > 7 8 Ag 0.25000000000000 0.60284084759330 0.12500000000000 107.868 > 7 9 Ag 0.25000000000000 0.93617418092663 0.12500000000000 107.868 > 7 10 Ag 0.25000000000000 0.26950751425996 0.62500000000000 107.868 > 7 11 Ag 0.25000000000000 0.60284084759330 0.62500000000000 107.868 > 7 12 Ag 0.25000000000000 0.93617418092663 0.62500000000000 107.868 > 7 13 Ag 0.75000000000000 0.26950751425996 0.12500000000000 107.868 > 13 14 Ag 0.75000000000000 0.60284084759330 0.12500000000000 107.868 > 13 15 Ag 0.75000000000000 0.93617418092663 0.12500000000000 107.868 > 13 16 Ag 0.75000000000000 0.26950751425996 0.62500000000000 107.868 > 13 17 Ag 0.75000000000000 0.60284084759330 0.62500000000000 107.868 > 13 18 Ag 0.75000000000000 0.93617418092663 0.62500000000000 107.868 > 13 19 Ag 0.25000000000000 0.06382581907337 0.37500000000000 107.868 > 19 20 Ag 0.25000000000000 0.39715915240670 0.37500000000000 107.868 > 19 21 Ag 0.25000000000000 0.73049248574004 0.37500000000000 107.868 > 19 22 Ag 0.25000000000000 0.06382581907337 0.87500000000000 107.868 > 19 23 Ag 0.25000000000000 0.39715915240670 0.87500000000000 107.868 > 19 24 Ag 0.25000000000000 0.73049248574004 0.87500000000000 107.868 > 19 25 Se 0.62076982586553 0.29022738851875 0.43475377053638 78.960 > 25 26 Se 0.62076982586553 0.62356072185209 0.43475377053638 78.960 > 25 27 Se 0.62076982586553 0.95689405518542 0.43475377053638 78.960 > 25 28 Se 0.62076982586553 0.29022738851875 0.93475377053638 78.960 > 25 29 Se 0.62076982586553 0.62356072185209 0.93475377053638 78.960 > 25 30 Se 0.62076982586553 0.95689405518542 0.93475377053638 78.960 > 25 31 Se 0.87923017413447 0.04310594481458 0.18475377053638 78.960 > 31 32 Se 0.87923017413447 0.37643927814791 0.18475377053638 78.960 > 31 33 Se 0.87923017413447 0.70977261148124 0.18475377053638 78.960 > 31 34 Se 0.87923017413447 0.04310594481458 0.68475377053638 78.960 > 31 35 Se 0.87923017413447 0.37643927814791 0.68475377053638 78.960 > 31 36 Se 0.87923017413447 0.70977261148124 0.68475377053638 78.960 > 31 37 Se 0.00000000000000 0.03445193708956 0.38580047260339 78.960 > 37 38 Se 0.00000000000000 0.36778527042289 0.38580047260339 78.960 > 37 39 Se 0.00000000000000 0.70111860375623 0.38580047260339 78.960 > 37 40 Se 0.00000000000000 0.03445193708956 0.88580047260339 78.960 > 37 41 Se 0.00000000000000 0.36778527042289 0.88580047260339 78.960 > 37 42 Se 0.00000000000000 0.70111860375623 0.88580047260339 78.960 > 37 43 Se 0.12076982586553 0.04310594481458 0.18475377053638 78.960 > 43 44 Se 0.12076982586553 0.37643927814791 0.18475377053638 78.960 > 43 45 Se 0.12076982586553 0.70977261148124 0.18475377053638 78.960 > 43 46 Se 0.12076982586553 0.04310594481458 0.68475377053638 78.960 > 43 47 Se 0.12076982586553 0.37643927814791 0.68475377053638 78.960 > 43 48 Se 0.12076982586553 0.70977261148124 0.68475377053638 78.960 > 43 49 Se 0.00000000000000 0.29888139624377 0.11419952739661 78.960 > 49 50 Se 0.00000000000000 0.63221472957711 0.11419952739661 78.960 > 49 51 Se 0.00000000000000 0.96554806291044 0.11419952739661 78.960 > 49 52 Se 0.00000000000000 0.29888139624377 0.61419952739661 78.960 > 49 53 Se 0.00000000000000 0.63221472957711 0.61419952739661 78.960 > 49 54 Se 0.00000000000000 0.96554806291044 0.61419952739661 78.960 > 49 55 Se 0.62076982586553 0.04310594481458 0.06524622946362 78.960 > 55 56 Se 0.62076982586553 0.37643927814791 0.06524622946362 78.960 > 55 57 Se 0.62076982586553 0.70977261148124 0.06524622946362 78.960 > 55 58 Se 0.62076982586553 0.04310594481458 0.56524622946362 78.960 > 55 59 Se 0.62076982586553 0.37643927814791 0.56524622946362 78.960 > 55 60 Se 0.62076982586553 0.70977261148124 0.56524622946362 78.960 > 55 61 Se 0.37923017413447 0.29022738851875 0.43475377053638 78.960 > 61 62 Se 0.37923017413447 0.62356072185209 0.43475377053638 78.960 > 61 63 Se 0.37923017413447 0.95689405518542 0.43475377053638 78.960 > 61 64 Se 0.37923017413447 0.29022738851875 0.93475377053638 78.960 > 61 65 Se 0.37923017413447 0.62356072185209 0.93475377053638 78.960 > 61 66 Se 0.37923017413447 0.95689405518542 0.93475377053638 78.960 > 61 67 Se 0.50000000000000 0.03445193708956 0.36419952739661 78.960 > 67 68 Se 0.50000000000000 0.36778527042289 0.36419952739661 78.960 > 67 69 Se 0.50000000000000 0.70111860375623 0.36419952739661 78.960 > 67 70 Se 0.50000000000000 0.03445193708956 0.86419952739661 78.960 > 67 71 Se 0.50000000000000 0.36778527042289 0.86419952739661 78.960 > 67 72 Se 0.50000000000000 0.70111860375623 0.86419952739661 78.960 > 67 73 Se 0.50000000000000 0.29888139624377 0.13580047260339 78.960 > 73 74 Se 0.50000000000000 0.63221472957711 0.13580047260339 78.960 > 73 75 Se 0.50000000000000 0.96554806291044 0.13580047260339 78.960 > 73 76 Se 0.50000000000000 0.29888139624377 0.63580047260339 78.960 > 73 77 Se 0.50000000000000 0.63221472957711 0.63580047260339 78.960 > 73 78 Se 0.50000000000000 0.96554806291044 0.63580047260339 78.960 > 73 79 Se 0.37923017413447 0.04310594481458 0.06524622946362 78.960 > 79 80 Se 0.37923017413447 0.37643927814791 0.06524622946362 78.960 > 79 81 Se 0.37923017413447 0.70977261148124 0.06524622946362 78.960 > 79 82 Se 0.37923017413447 0.04310594481458 0.56524622946362 78.960 > 79 83 Se 0.37923017413447 0.37643927814791 0.56524622946362 78.960 > 79 84 Se 0.37923017413447 0.70977261148124 0.56524622946362 78.960 > 79 85 Se 0.12076982586553 0.29022738851875 0.31524622946362 78.960 > 85 86 Se 0.12076982586553 0.62356072185209 0.31524622946362 78.960 > 85 87 Se 0.12076982586553 0.95689405518542 0.31524622946362 78.960 > 85 88 Se 0.12076982586553 0.29022738851875 0.81524622946362 78.960 > 85 89 Se 0.12076982586553 0.62356072185209 0.81524622946362 78.960 > 85 90 Se 0.12076982586553 0.95689405518542 0.81524622946362 78.960 > 85 91 Se 0.87923017413447 0.29022738851875 0.31524622946362 78.960 > 91 92 Se 0.87923017413447 0.62356072185209 0.31524622946362 78.960 > 91 93 Se 0.87923017413447 0.95689405518542 0.31524622946362 78.960 > 91 94 Se 0.87923017413447 0.29022738851875 0.81524622946362 78.960 > 91 95 Se 0.87923017413447 0.62356072185209 0.81524622946362 78.960 > 91 96 Se 0.87923017413447 0.95689405518542 0.81524622946362 78.960 > 91 97 I 0.16168513997708 0.16666666666667 0.00000000000000 126.904 > 97 98 I 0.16168513997708 0.50000000000000 0.00000000000000 126.904 > 97 99 I 0.16168513997708 0.83333333333333 0.00000000000000 126.904 > 97 100 I 0.16168513997708 0.16666666666667 0.50000000000000 126.904 > 97 101 I 0.16168513997708 0.50000000000000 0.50000000000000 126.904 > 97 102 I 0.16168513997708 0.83333333333333 0.50000000000000 126.904 > 97 103 I 0.33831486002292 0.16666666666667 0.25000000000000 126.904 > 103 104 I 0.33831486002292 0.50000000000000 0.25000000000000 126.904 > 103 105 I 0.33831486002292 0.83333333333333 0.25000000000000 126.904 > 103 106 I 0.33831486002292 0.16666666666667 0.75000000000000 126.904 > 103 107 I 0.33831486002292 0.50000000000000 0.75000000000000 126.904 > 103 108 I 0.33831486002292 0.83333333333333 0.75000000000000 126.904 > 103 109 I 0.66168513997708 0.16666666666667 0.25000000000000 126.904 > 109 110 I 0.66168513997708 0.50000000000000 0.25000000000000 126.904 > 109 111 I 0.66168513997708 0.83333333333333 0.25000000000000 126.904 > 109 112 I 0.66168513997708 0.16666666666667 0.75000000000000 126.904 > 109 113 I 0.66168513997708 0.50000000000000 0.75000000000000 126.904 > 109 114 I 0.66168513997708 0.83333333333333 0.75000000000000 126.904 > 109 115 I 0.83831486002292 0.16666666666667 0.00000000000000 126.904 > 115 116 I 0.83831486002292 0.50000000000000 0.00000000000000 126.904 > 115 117 I 0.83831486002292 0.83333333333333 0.00000000000000 126.904 > 115 118 I 0.83831486002292 0.16666666666667 0.50000000000000 126.904 > 115 119 I 0.83831486002292 0.50000000000000 0.50000000000000 126.904 > 115 120 I 0.83831486002292 0.83333333333333 0.50000000000000 126.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9076662 0.0000000 0.0000000 0.0000000 7.0262828 0.0000000 0.0000000 0.0000000 12.2135554 -------------------------- Born effective charges -------------------------- 1 Ag 1.0701236 0.0000000 0.3349028 0.0000000 0.7822896 0.0000000 0.1338662 0.0000000 1.2838261 2 Ag 1.0701236 0.0000000 0.3349028 0.0000000 0.7822896 0.0000000 0.1338662 0.0000000 1.2838261 3 Ag 1.0701236 0.0000000 -0.3349028 0.0000000 0.7822896 0.0000000 -0.1338662 0.0000000 1.2838261 4 Ag 1.0701236 0.0000000 -0.3349028 0.0000000 0.7822896 0.0000000 -0.1338662 0.0000000 1.2838261 5 Se -0.0834006 -0.3527595 0.1955268 -0.4237184 0.1631217 0.4228792 0.1680152 0.5140203 0.7700057 6 Se -0.0834006 -0.3527595 -0.1955268 -0.4237184 0.1631217 -0.4228792 -0.1680152 -0.5140203 0.7700057 7 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 0.4998240 0.0000000 0.3700716 0.1387626 8 Se -0.0834006 0.3527595 0.1955268 0.4237184 0.1631217 -0.4228792 0.1680152 -0.5140203 0.7700057 9 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 0.4998240 0.0000000 0.3700716 0.1387626 10 Se -0.0834006 0.3527595 -0.1955268 0.4237184 0.1631217 0.4228792 -0.1680152 0.5140203 0.7700057 11 Se -0.0834006 0.3527595 -0.1955268 0.4237184 0.1631217 0.4228792 -0.1680152 0.5140203 0.7700057 12 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 -0.4998240 0.0000000 -0.3700716 0.1387626 13 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 -0.4998240 0.0000000 -0.3700716 0.1387626 14 Se -0.0834006 -0.3527595 0.1955268 -0.4237184 0.1631217 0.4228792 0.1680152 0.5140203 0.7700057 15 Se -0.0834006 -0.3527595 -0.1955268 -0.4237184 0.1631217 -0.4228792 -0.1680152 -0.5140203 0.7700057 16 Se -0.0834006 0.3527595 0.1955268 0.4237184 0.1631217 -0.4228792 0.1680152 -0.5140203 0.7700057 17 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 0.1842355 0.0000000 0.0859672 -2.9626002 18 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 -0.1842355 0.0000000 -0.0859672 -2.9626002 19 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 -0.1842355 0.0000000 -0.0859672 -2.9626002 20 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 0.1842355 0.0000000 0.0859672 -2.9626002 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 18:26:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:27:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmna (53) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.747442069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.681737040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.026438659999998 Atomic positions (fractional): 1 Ag 0.75000000000000 0.19147745722011 0.75000000000000 107.868 2 Ag 0.25000000000000 0.80852254277989 0.25000000000000 107.868 3 Ag 0.75000000000000 0.80852254277989 0.25000000000000 107.868 4 Ag 0.25000000000000 0.19147745722011 0.75000000000000 107.868 5 Se 0.62076982586553 0.87068216555626 0.86950754107276 78.960 6 Se 0.87923017413447 0.12931783444374 0.36950754107276 78.960 7 Se 0.00000000000000 0.10335581126868 0.77160094520678 78.960 8 Se 0.12076982586553 0.12931783444374 0.36950754107276 78.960 9 Se 0.00000000000000 0.89664418873132 0.22839905479322 78.960 10 Se 0.62076982586553 0.12931783444374 0.13049245892724 78.960 11 Se 0.37923017413447 0.87068216555626 0.86950754107276 78.960 12 Se 0.50000000000000 0.10335581126868 0.72839905479322 78.960 13 Se 0.50000000000000 0.89664418873132 0.27160094520678 78.960 14 Se 0.37923017413447 0.12931783444374 0.13049245892724 78.960 15 Se 0.12076982586553 0.87068216555626 0.63049245892724 78.960 16 Se 0.87923017413447 0.87068216555626 0.63049245892724 78.960 17 I 0.16168513997708 0.50000000000000 0.00000000000000 126.904 18 I 0.33831486002292 0.50000000000000 0.50000000000000 126.904 19 I 0.66168513997708 0.50000000000000 0.50000000000000 126.904 20 I 0.83831486002292 0.50000000000000 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.747442069999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.045211119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.052877319999997 Atomic positions (fractional): 1 Ag 0.75000000000000 0.06382581907337 0.37500000000000 107.868 > 1 2 Ag 0.75000000000000 0.39715915240670 0.37500000000000 107.868 > 1 3 Ag 0.75000000000000 0.73049248574004 0.37500000000000 107.868 > 1 4 Ag 0.75000000000000 0.06382581907337 0.87500000000000 107.868 > 1 5 Ag 0.75000000000000 0.39715915240670 0.87500000000000 107.868 > 1 6 Ag 0.75000000000000 0.73049248574004 0.87500000000000 107.868 > 1 7 Ag 0.25000000000000 0.26950751425996 0.12500000000000 107.868 > 7 8 Ag 0.25000000000000 0.60284084759330 0.12500000000000 107.868 > 7 9 Ag 0.25000000000000 0.93617418092663 0.12500000000000 107.868 > 7 10 Ag 0.25000000000000 0.26950751425996 0.62500000000000 107.868 > 7 11 Ag 0.25000000000000 0.60284084759330 0.62500000000000 107.868 > 7 12 Ag 0.25000000000000 0.93617418092663 0.62500000000000 107.868 > 7 13 Ag 0.75000000000000 0.26950751425996 0.12500000000000 107.868 > 13 14 Ag 0.75000000000000 0.60284084759330 0.12500000000000 107.868 > 13 15 Ag 0.75000000000000 0.93617418092663 0.12500000000000 107.868 > 13 16 Ag 0.75000000000000 0.26950751425996 0.62500000000000 107.868 > 13 17 Ag 0.75000000000000 0.60284084759330 0.62500000000000 107.868 > 13 18 Ag 0.75000000000000 0.93617418092663 0.62500000000000 107.868 > 13 19 Ag 0.25000000000000 0.06382581907337 0.37500000000000 107.868 > 19 20 Ag 0.25000000000000 0.39715915240670 0.37500000000000 107.868 > 19 21 Ag 0.25000000000000 0.73049248574004 0.37500000000000 107.868 > 19 22 Ag 0.25000000000000 0.06382581907337 0.87500000000000 107.868 > 19 23 Ag 0.25000000000000 0.39715915240670 0.87500000000000 107.868 > 19 24 Ag 0.25000000000000 0.73049248574004 0.87500000000000 107.868 > 19 25 Se 0.62076982586553 0.29022738851875 0.43475377053638 78.960 > 25 26 Se 0.62076982586553 0.62356072185209 0.43475377053638 78.960 > 25 27 Se 0.62076982586553 0.95689405518542 0.43475377053638 78.960 > 25 28 Se 0.62076982586553 0.29022738851875 0.93475377053638 78.960 > 25 29 Se 0.62076982586553 0.62356072185209 0.93475377053638 78.960 > 25 30 Se 0.62076982586553 0.95689405518542 0.93475377053638 78.960 > 25 31 Se 0.87923017413447 0.04310594481458 0.18475377053638 78.960 > 31 32 Se 0.87923017413447 0.37643927814791 0.18475377053638 78.960 > 31 33 Se 0.87923017413447 0.70977261148124 0.18475377053638 78.960 > 31 34 Se 0.87923017413447 0.04310594481458 0.68475377053638 78.960 > 31 35 Se 0.87923017413447 0.37643927814791 0.68475377053638 78.960 > 31 36 Se 0.87923017413447 0.70977261148124 0.68475377053638 78.960 > 31 37 Se 0.00000000000000 0.03445193708956 0.38580047260339 78.960 > 37 38 Se 0.00000000000000 0.36778527042289 0.38580047260339 78.960 > 37 39 Se 0.00000000000000 0.70111860375623 0.38580047260339 78.960 > 37 40 Se 0.00000000000000 0.03445193708956 0.88580047260339 78.960 > 37 41 Se 0.00000000000000 0.36778527042289 0.88580047260339 78.960 > 37 42 Se 0.00000000000000 0.70111860375623 0.88580047260339 78.960 > 37 43 Se 0.12076982586553 0.04310594481458 0.18475377053638 78.960 > 43 44 Se 0.12076982586553 0.37643927814791 0.18475377053638 78.960 > 43 45 Se 0.12076982586553 0.70977261148124 0.18475377053638 78.960 > 43 46 Se 0.12076982586553 0.04310594481458 0.68475377053638 78.960 > 43 47 Se 0.12076982586553 0.37643927814791 0.68475377053638 78.960 > 43 48 Se 0.12076982586553 0.70977261148124 0.68475377053638 78.960 > 43 49 Se 0.00000000000000 0.29888139624377 0.11419952739661 78.960 > 49 50 Se 0.00000000000000 0.63221472957711 0.11419952739661 78.960 > 49 51 Se 0.00000000000000 0.96554806291044 0.11419952739661 78.960 > 49 52 Se 0.00000000000000 0.29888139624377 0.61419952739661 78.960 > 49 53 Se 0.00000000000000 0.63221472957711 0.61419952739661 78.960 > 49 54 Se 0.00000000000000 0.96554806291044 0.61419952739661 78.960 > 49 55 Se 0.62076982586553 0.04310594481458 0.06524622946362 78.960 > 55 56 Se 0.62076982586553 0.37643927814791 0.06524622946362 78.960 > 55 57 Se 0.62076982586553 0.70977261148124 0.06524622946362 78.960 > 55 58 Se 0.62076982586553 0.04310594481458 0.56524622946362 78.960 > 55 59 Se 0.62076982586553 0.37643927814791 0.56524622946362 78.960 > 55 60 Se 0.62076982586553 0.70977261148124 0.56524622946362 78.960 > 55 61 Se 0.37923017413447 0.29022738851875 0.43475377053638 78.960 > 61 62 Se 0.37923017413447 0.62356072185209 0.43475377053638 78.960 > 61 63 Se 0.37923017413447 0.95689405518542 0.43475377053638 78.960 > 61 64 Se 0.37923017413447 0.29022738851875 0.93475377053638 78.960 > 61 65 Se 0.37923017413447 0.62356072185209 0.93475377053638 78.960 > 61 66 Se 0.37923017413447 0.95689405518542 0.93475377053638 78.960 > 61 67 Se 0.50000000000000 0.03445193708956 0.36419952739661 78.960 > 67 68 Se 0.50000000000000 0.36778527042289 0.36419952739661 78.960 > 67 69 Se 0.50000000000000 0.70111860375623 0.36419952739661 78.960 > 67 70 Se 0.50000000000000 0.03445193708956 0.86419952739661 78.960 > 67 71 Se 0.50000000000000 0.36778527042289 0.86419952739661 78.960 > 67 72 Se 0.50000000000000 0.70111860375623 0.86419952739661 78.960 > 67 73 Se 0.50000000000000 0.29888139624377 0.13580047260339 78.960 > 73 74 Se 0.50000000000000 0.63221472957711 0.13580047260339 78.960 > 73 75 Se 0.50000000000000 0.96554806291044 0.13580047260339 78.960 > 73 76 Se 0.50000000000000 0.29888139624377 0.63580047260339 78.960 > 73 77 Se 0.50000000000000 0.63221472957711 0.63580047260339 78.960 > 73 78 Se 0.50000000000000 0.96554806291044 0.63580047260339 78.960 > 73 79 Se 0.37923017413447 0.04310594481458 0.06524622946362 78.960 > 79 80 Se 0.37923017413447 0.37643927814791 0.06524622946362 78.960 > 79 81 Se 0.37923017413447 0.70977261148124 0.06524622946362 78.960 > 79 82 Se 0.37923017413447 0.04310594481458 0.56524622946362 78.960 > 79 83 Se 0.37923017413447 0.37643927814791 0.56524622946362 78.960 > 79 84 Se 0.37923017413447 0.70977261148124 0.56524622946362 78.960 > 79 85 Se 0.12076982586553 0.29022738851875 0.31524622946362 78.960 > 85 86 Se 0.12076982586553 0.62356072185209 0.31524622946362 78.960 > 85 87 Se 0.12076982586553 0.95689405518542 0.31524622946362 78.960 > 85 88 Se 0.12076982586553 0.29022738851875 0.81524622946362 78.960 > 85 89 Se 0.12076982586553 0.62356072185209 0.81524622946362 78.960 > 85 90 Se 0.12076982586553 0.95689405518542 0.81524622946362 78.960 > 85 91 Se 0.87923017413447 0.29022738851875 0.31524622946362 78.960 > 91 92 Se 0.87923017413447 0.62356072185209 0.31524622946362 78.960 > 91 93 Se 0.87923017413447 0.95689405518542 0.31524622946362 78.960 > 91 94 Se 0.87923017413447 0.29022738851875 0.81524622946362 78.960 > 91 95 Se 0.87923017413447 0.62356072185209 0.81524622946362 78.960 > 91 96 Se 0.87923017413447 0.95689405518542 0.81524622946362 78.960 > 91 97 I 0.16168513997708 0.16666666666667 0.00000000000000 126.904 > 97 98 I 0.16168513997708 0.50000000000000 0.00000000000000 126.904 > 97 99 I 0.16168513997708 0.83333333333333 0.00000000000000 126.904 > 97 100 I 0.16168513997708 0.16666666666667 0.50000000000000 126.904 > 97 101 I 0.16168513997708 0.50000000000000 0.50000000000000 126.904 > 97 102 I 0.16168513997708 0.83333333333333 0.50000000000000 126.904 > 97 103 I 0.33831486002292 0.16666666666667 0.25000000000000 126.904 > 103 104 I 0.33831486002292 0.50000000000000 0.25000000000000 126.904 > 103 105 I 0.33831486002292 0.83333333333333 0.25000000000000 126.904 > 103 106 I 0.33831486002292 0.16666666666667 0.75000000000000 126.904 > 103 107 I 0.33831486002292 0.50000000000000 0.75000000000000 126.904 > 103 108 I 0.33831486002292 0.83333333333333 0.75000000000000 126.904 > 103 109 I 0.66168513997708 0.16666666666667 0.25000000000000 126.904 > 109 110 I 0.66168513997708 0.50000000000000 0.25000000000000 126.904 > 109 111 I 0.66168513997708 0.83333333333333 0.25000000000000 126.904 > 109 112 I 0.66168513997708 0.16666666666667 0.75000000000000 126.904 > 109 113 I 0.66168513997708 0.50000000000000 0.75000000000000 126.904 > 109 114 I 0.66168513997708 0.83333333333333 0.75000000000000 126.904 > 109 115 I 0.83831486002292 0.16666666666667 0.00000000000000 126.904 > 115 116 I 0.83831486002292 0.50000000000000 0.00000000000000 126.904 > 115 117 I 0.83831486002292 0.83333333333333 0.00000000000000 126.904 > 115 118 I 0.83831486002292 0.16666666666667 0.50000000000000 126.904 > 115 119 I 0.83831486002292 0.50000000000000 0.50000000000000 126.904 > 115 120 I 0.83831486002292 0.83333333333333 0.50000000000000 126.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.9076662 0.0000000 0.0000000 0.0000000 7.0262828 0.0000000 0.0000000 0.0000000 12.2135554 -------------------------- Born effective charges -------------------------- 1 Ag 1.0701236 0.0000000 0.3349028 0.0000000 0.7822896 0.0000000 0.1338662 0.0000000 1.2838261 2 Ag 1.0701236 0.0000000 0.3349028 0.0000000 0.7822896 0.0000000 0.1338662 0.0000000 1.2838261 3 Ag 1.0701236 0.0000000 -0.3349028 0.0000000 0.7822896 0.0000000 -0.1338662 0.0000000 1.2838261 4 Ag 1.0701236 0.0000000 -0.3349028 0.0000000 0.7822896 0.0000000 -0.1338662 0.0000000 1.2838261 5 Se -0.0834006 -0.3527595 0.1955268 -0.4237184 0.1631217 0.4228792 0.1680152 0.5140203 0.7700057 6 Se -0.0834006 -0.3527595 -0.1955268 -0.4237184 0.1631217 -0.4228792 -0.1680152 -0.5140203 0.7700057 7 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 0.4998240 0.0000000 0.3700716 0.1387626 8 Se -0.0834006 0.3527595 0.1955268 0.4237184 0.1631217 -0.4228792 0.1680152 -0.5140203 0.7700057 9 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 0.4998240 0.0000000 0.3700716 0.1387626 10 Se -0.0834006 0.3527595 -0.1955268 0.4237184 0.1631217 0.4228792 -0.1680152 0.5140203 0.7700057 11 Se -0.0834006 0.3527595 -0.1955268 0.4237184 0.1631217 0.4228792 -0.1680152 0.5140203 0.7700057 12 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 -0.4998240 0.0000000 -0.3700716 0.1387626 13 Se 0.7861868 0.0000000 0.0000000 0.0000000 0.3055864 -0.4998240 0.0000000 -0.3700716 0.1387626 14 Se -0.0834006 -0.3527595 0.1955268 -0.4237184 0.1631217 0.4228792 0.1680152 0.5140203 0.7700057 15 Se -0.0834006 -0.3527595 -0.1955268 -0.4237184 0.1631217 -0.4228792 -0.1680152 -0.5140203 0.7700057 16 Se -0.0834006 0.3527595 0.1955268 0.4237184 0.1631217 -0.4228792 0.1680152 -0.5140203 0.7700057 17 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 0.1842355 0.0000000 0.0859672 -2.9626002 18 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 -0.1842355 0.0000000 -0.0859672 -2.9626002 19 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 -0.1842355 0.0000000 -0.0859672 -2.9626002 20 I -1.6895093 0.0000000 0.0000000 0.0000000 -1.4141193 0.1842355 0.0000000 0.0859672 -2.9626002 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 11 6 ] 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: 0.51, Number of G-points: 303, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 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 0.691 ( 0.000 0.000 0.000) 0.000 0.719 ( 0.000 0.000 0.000) 0.000 0.746 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.485 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 0.000 0.000) 0.000 6.217 ( 0.000 0.000 0.000) 0.000 6.290 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 6.996 ( 0.000 0.000 0.000) 0.000 6.999 ( 0.000 0.000 0.000) 0.000 7.088 ( 0.000 0.000 0.000) 0.000 7.476 ( 0.000 0.000 0.000) 0.000 7.604 ( 0.000 0.000 0.000) 0.000 7.725 ( 0.000 0.000 0.000) 0.000 7.811 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 10.413 0.000 0.000) 10.413 0.335 ( 11.780 0.000 0.000) 11.780 0.496 ( -9.083 0.000 0.000) 9.083 0.610 ( -7.535 0.000 0.000) 7.535 0.638 ( 24.519 0.000 0.000) 24.519 0.906 ( 2.088 0.000 0.000) 2.088 0.933 ( 6.050 0.000 0.000) 6.050 0.978 ( -0.862 0.000 0.000) 0.862 1.004 ( -7.169 0.000 0.000) 7.169 1.081 ( -4.064 0.000 0.000) 4.064 1.222 ( 1.035 0.000 0.000) 1.035 1.253 ( -1.764 0.000 0.000) 1.764 1.328 ( 1.361 0.000 0.000) 1.361 1.414 ( -4.568 0.000 0.000) 4.568 1.415 ( -0.260 0.000 0.000) 0.260 1.433 ( -1.606 0.000 0.000) 1.606 1.571 ( 1.676 0.000 0.000) 1.676 1.601 ( -0.995 0.000 0.000) 0.995 1.643 ( 0.281 0.000 0.000) 0.281 1.651 ( -0.256 0.000 0.000) 0.256 1.683 ( 0.895 0.000 0.000) 0.895 1.759 ( -7.705 0.000 0.000) 7.705 1.979 ( 5.776 0.000 0.000) 5.776 2.047 ( -0.809 0.000 0.000) 0.809 2.096 ( 1.404 0.000 0.000) 1.404 2.189 ( -5.110 0.000 0.000) 5.110 2.256 ( 8.399 0.000 0.000) 8.399 2.412 ( -5.594 0.000 0.000) 5.594 2.627 ( 3.041 0.000 0.000) 3.041 2.683 ( -1.804 0.000 0.000) 1.804 2.921 ( 3.737 0.000 0.000) 3.737 2.950 ( 2.048 0.000 0.000) 2.048 3.001 ( -1.979 0.000 0.000) 1.979 3.017 ( -4.048 0.000 0.000) 4.048 3.313 ( 1.628 0.000 0.000) 1.628 3.359 ( -2.138 0.000 0.000) 2.138 3.560 ( 0.908 0.000 0.000) 0.908 3.582 ( -0.886 0.000 0.000) 0.886 3.811 ( 0.894 0.000 0.000) 0.894 3.845 ( -2.059 0.000 0.000) 2.059 4.293 ( 6.284 0.000 0.000) 6.284 4.338 ( 4.638 0.000 0.000) 4.638 4.427 ( -4.792 0.000 0.000) 4.792 4.448 ( -4.277 0.000 0.000) 4.277 4.983 ( 1.489 0.000 0.000) 1.489 5.017 ( -1.239 0.000 0.000) 1.239 5.095 ( 0.988 0.000 0.000) 0.988 5.118 ( -0.874 0.000 0.000) 0.874 6.236 ( 1.376 0.000 0.000) 1.376 6.271 ( -1.464 0.000 0.000) 1.464 6.738 ( 0.974 0.000 0.000) 0.974 6.762 ( -1.019 0.000 0.000) 1.019 6.996 ( 0.024 0.000 0.000) 0.024 6.998 ( -0.103 0.000 0.000) 0.103 7.013 ( 1.968 0.000 0.000) 1.968 7.063 ( -2.003 0.000 0.000) 2.003 7.509 ( 2.598 0.000 0.000) 2.598 7.573 ( -2.503 0.000 0.000) 2.503 7.748 ( 1.816 0.000 0.000) 1.816 7.791 ( -1.644 0.000 0.000) 1.644 ======================= Grid point 3 (3/48) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.185 ( 0.000 9.583 0.000) 9.583 0.259 ( 0.000 12.900 0.000) 12.900 0.325 ( 0.000 16.465 0.000) 16.465 0.724 ( 0.000 3.122 0.000) 3.122 0.730 ( 0.000 1.128 0.000) 1.128 0.736 ( 0.000 -0.961 0.000) 0.961 0.915 ( 0.000 1.647 0.000) 1.647 1.011 ( 0.000 0.503 0.000) 0.503 1.082 ( 0.000 1.942 0.000) 1.942 1.120 ( 0.000 -0.474 0.000) 0.474 1.190 ( 0.000 -1.877 0.000) 1.877 1.209 ( 0.000 0.781 0.000) 0.781 1.254 ( 0.000 -2.556 0.000) 2.556 1.426 ( 0.000 -2.742 0.000) 2.742 1.449 ( 0.000 1.982 0.000) 1.982 1.465 ( 0.000 0.301 0.000) 0.301 1.558 ( 0.000 1.379 0.000) 1.379 1.628 ( 0.000 1.047 0.000) 1.047 1.653 ( 0.000 1.212 0.000) 1.212 1.660 ( 0.000 -1.432 0.000) 1.432 1.846 ( 0.000 -0.119 0.000) 0.119 1.879 ( 0.000 -1.348 0.000) 1.348 2.000 ( 0.000 1.813 0.000) 1.813 2.056 ( 0.000 0.166 0.000) 0.166 2.058 ( 0.000 0.267 0.000) 0.267 2.092 ( 0.000 0.359 0.000) 0.359 2.252 ( 0.000 -0.195 0.000) 0.195 2.514 ( 0.000 1.551 0.000) 1.551 2.533 ( 0.000 -1.558 0.000) 1.558 2.691 ( 0.000 -1.232 0.000) 1.232 2.864 ( 0.000 -1.138 0.000) 1.138 2.927 ( 0.000 0.186 0.000) 0.186 3.016 ( 0.000 -0.905 0.000) 0.905 3.065 ( 0.000 -0.469 0.000) 0.469 3.177 ( 0.000 -0.495 0.000) 0.495 3.366 ( 0.000 -2.119 0.000) 2.119 3.555 ( 0.000 0.651 0.000) 0.651 3.649 ( 0.000 -0.162 0.000) 0.162 3.803 ( 0.000 0.138 0.000) 0.138 3.878 ( 0.000 -0.245 0.000) 0.245 4.210 ( 0.000 0.638 0.000) 0.638 4.274 ( 0.000 -0.430 0.000) 0.430 4.443 ( 0.000 -1.467 0.000) 1.467 4.502 ( 0.000 0.959 0.000) 0.959 4.958 ( 0.000 -0.536 0.000) 0.536 5.025 ( 0.000 -0.614 0.000) 0.614 5.130 ( 0.000 0.094 0.000) 0.094 5.131 ( 0.000 0.591 0.000) 0.591 6.218 ( 0.000 0.050 0.000) 0.050 6.285 ( 0.000 -0.450 0.000) 0.450 6.724 ( 0.000 -0.186 0.000) 0.186 6.775 ( 0.000 -0.059 0.000) 0.059 6.983 ( 0.000 -0.372 0.000) 0.372 7.002 ( 0.000 0.224 0.000) 0.224 7.006 ( 0.000 1.045 0.000) 1.045 7.087 ( 0.000 -0.120 0.000) 0.120 7.483 ( 0.000 0.687 0.000) 0.687 7.600 ( 0.000 -0.552 0.000) 0.552 7.724 ( 0.000 -0.074 0.000) 0.074 7.814 ( 0.000 0.272 0.000) 0.272 ======================= Grid point 4 (4/48) ======================= q-point: ( 0.33 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 6.920 6.677 0.000) 9.616 0.410 ( 7.269 6.509 0.000) 9.757 0.525 ( -6.328 3.022 0.000) 7.013 0.625 ( 0.816 2.852 0.000) 2.966 0.719 ( 13.771 6.657 0.000) 15.296 0.929 ( 6.745 -0.367 0.000) 6.755 0.929 ( 1.860 2.047 0.000) 2.766 0.983 ( -1.815 0.488 0.000) 1.880 1.032 ( -5.697 2.736 0.000) 6.320 1.083 ( -4.352 0.071 0.000) 4.353 1.186 ( 1.091 -2.931 0.000) 3.128 1.223 ( -2.015 -2.756 0.000) 3.414 1.292 ( 3.703 -1.996 0.000) 4.207 1.391 ( -4.025 -2.109 0.000) 4.544 1.423 ( -0.790 0.607 0.000) 0.996 1.438 ( -1.569 0.356 0.000) 1.609 1.585 ( 1.480 1.262 0.000) 1.946 1.613 ( -1.029 0.893 0.000) 1.362 1.665 ( 1.220 1.932 0.000) 2.285 1.680 ( 1.607 -0.054 0.000) 1.608 1.723 ( -4.454 4.417 0.000) 6.273 1.770 ( -8.184 1.165 0.000) 8.266 1.973 ( 6.200 -0.637 0.000) 6.233 2.049 ( -0.874 0.158 0.000) 0.888 2.099 ( 1.201 0.251 0.000) 1.227 2.186 ( -4.984 -0.271 0.000) 4.991 2.263 ( 8.188 0.544 0.000) 8.206 2.417 ( -5.615 0.344 0.000) 5.626 2.612 ( 3.299 -1.120 0.000) 3.484 2.670 ( -1.822 -1.202 0.000) 2.183 2.906 ( 3.476 -1.258 0.000) 3.696 2.954 ( 2.199 0.174 0.000) 2.206 2.986 ( -2.664 -1.183 0.000) 2.915 3.018 ( -3.305 -0.092 0.000) 3.306 3.266 ( 3.737 -3.275 0.000) 4.969 3.334 ( -2.483 -2.339 0.000) 3.411 3.569 ( 1.131 0.784 0.000) 1.376 3.604 ( -2.024 1.278 0.000) 2.393 3.812 ( 0.852 0.096 0.000) 0.857 3.845 ( -1.961 -0.060 0.000) 1.962 4.294 ( 5.837 0.059 0.000) 5.837 4.336 ( 4.840 -0.163 0.000) 4.842 4.413 ( -3.806 -1.423 0.000) 4.063 4.451 ( -4.332 0.488 0.000) 4.359 4.975 ( 1.459 -0.628 0.000) 1.588 5.010 ( -1.279 -0.643 0.000) 1.431 5.112 ( -0.076 1.277 0.000) 1.280 5.122 ( -0.578 0.370 0.000) 0.686 6.235 ( 1.309 -0.111 0.000) 1.314 6.268 ( -1.373 -0.333 0.000) 1.413 6.736 ( 0.993 -0.165 0.000) 1.007 6.761 ( -1.050 -0.104 0.000) 1.055 6.997 ( 0.473 -0.043 0.000) 0.475 7.004 ( -0.216 0.752 0.000) 0.783 7.015 ( 1.635 0.143 0.000) 1.642 7.061 ( -1.983 -0.099 0.000) 1.985 7.513 ( 2.360 0.384 0.000) 2.391 7.571 ( -2.306 -0.198 0.000) 2.315 7.748 ( 1.887 0.015 0.000) 1.887 7.793 ( -1.712 0.187 0.000) 1.722 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 9.345 0.000) 9.345 0.491 ( 0.000 10.651 0.000) 10.651 0.633 ( 0.000 15.111 0.000) 15.111 0.712 ( 0.000 -1.345 0.000) 1.345 0.764 ( 0.000 2.329 0.000) 2.329 0.796 ( 0.000 3.846 0.000) 3.846 0.958 ( 0.000 2.541 0.000) 2.541 1.020 ( 0.000 0.224 0.000) 0.224 1.105 ( 0.000 -1.121 0.000) 1.121 1.138 ( 0.000 3.793 0.000) 3.793 1.140 ( 0.000 -3.085 0.000) 3.085 1.193 ( 0.000 -3.450 0.000) 3.450 1.238 ( 0.000 2.251 0.000) 2.251 1.358 ( 0.000 -4.022 0.000) 4.022 1.473 ( 0.000 0.528 0.000) 0.528 1.496 ( 0.000 2.600 0.000) 2.600 1.587 ( 0.000 1.478 0.000) 1.478 1.625 ( 0.000 -1.950 0.000) 1.950 1.657 ( 0.000 1.872 0.000) 1.872 1.678 ( 0.000 1.166 0.000) 1.166 1.832 ( 0.000 -1.639 0.000) 1.639 1.852 ( 0.000 -1.094 0.000) 1.094 2.042 ( 0.000 2.274 0.000) 2.274 2.059 ( 0.000 0.151 0.000) 0.151 2.065 ( 0.000 0.453 0.000) 0.453 2.102 ( 0.000 0.661 0.000) 0.661 2.243 ( 0.000 -0.818 0.000) 0.818 2.490 ( 0.000 -2.713 0.000) 2.713 2.550 ( 0.000 1.991 0.000) 1.991 2.661 ( 0.000 -1.676 0.000) 1.676 2.839 ( 0.000 -1.280 0.000) 1.280 2.929 ( 0.000 -0.119 0.000) 0.119 2.993 ( 0.000 -1.306 0.000) 1.306 3.051 ( 0.000 -0.965 0.000) 0.965 3.164 ( 0.000 -0.716 0.000) 0.716 3.314 ( 0.000 -3.020 0.000) 3.020 3.571 ( 0.000 0.928 0.000) 0.928 3.644 ( 0.000 -0.259 0.000) 0.259 3.806 ( 0.000 0.091 0.000) 0.091 3.870 ( 0.000 -0.548 0.000) 0.548 4.226 ( 0.000 0.891 0.000) 0.891 4.264 ( 0.000 -0.554 0.000) 0.554 4.417 ( 0.000 -1.125 0.000) 1.125 4.515 ( 0.000 0.348 0.000) 0.348 4.944 ( 0.000 -0.895 0.000) 0.895 5.012 ( 0.000 -0.661 0.000) 0.661 5.130 ( 0.000 -0.117 0.000) 0.117 5.146 ( 0.000 0.924 0.000) 0.924 6.219 ( 0.000 0.078 0.000) 0.078 6.274 ( 0.000 -0.717 0.000) 0.717 6.719 ( 0.000 -0.274 0.000) 0.274 6.773 ( 0.000 -0.094 0.000) 0.094 6.975 ( 0.000 -0.364 0.000) 0.364 7.006 ( 0.000 0.113 0.000) 0.113 7.034 ( 0.000 1.627 0.000) 1.627 7.084 ( 0.000 -0.110 0.000) 0.110 7.501 ( 0.000 1.095 0.000) 1.095 7.586 ( 0.000 -0.929 0.000) 0.929 7.722 ( 0.000 -0.122 0.000) 0.122 7.821 ( 0.000 0.456 0.000) 0.456 ======================= Grid point 7 (6/48) ======================= q-point: ( 0.33 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 3.961 7.558 0.000) 8.533 0.533 ( -1.566 5.265 0.000) 5.493 0.620 ( 1.710 6.673 0.000) 6.889 0.712 ( -1.580 5.397 0.000) 5.624 0.872 ( 10.905 8.672 0.000) 13.933 0.919 ( 7.756 -0.528 0.000) 7.774 0.972 ( 1.684 2.051 0.000) 2.654 0.997 ( -1.819 0.942 0.000) 2.048 1.081 ( -4.037 -0.211 0.000) 4.042 1.103 ( -4.051 4.339 0.000) 5.936 1.129 ( 0.372 -2.844 0.000) 2.868 1.161 ( -1.993 -3.319 0.000) 3.871 1.262 ( 2.376 -1.058 0.000) 2.601 1.337 ( -2.850 -3.396 0.000) 4.433 1.437 ( -1.495 0.842 0.000) 1.716 1.448 ( -1.372 0.682 0.000) 1.532 1.613 ( 1.085 1.505 0.000) 1.855 1.630 ( -0.998 0.767 0.000) 1.259 1.688 ( 2.774 1.050 0.000) 2.966 1.702 ( 2.212 1.553 0.000) 2.702 1.776 ( -3.889 1.206 0.000) 4.072 1.800 ( -8.919 1.845 0.000) 9.108 1.954 ( 7.036 -1.344 0.000) 7.163 2.052 ( -1.290 0.105 0.000) 1.294 2.107 ( 0.859 0.617 0.000) 1.057 2.179 ( -4.652 -0.500 0.000) 4.678 2.270 ( 7.708 0.099 0.000) 7.709 2.414 ( -5.126 -0.827 0.000) 5.193 2.597 ( 2.463 -0.291 0.000) 2.480 2.643 ( -1.537 -1.390 0.000) 2.072 2.880 ( 3.378 -1.257 0.000) 3.604 2.953 ( 2.032 -0.307 0.000) 2.055 2.961 ( -2.903 -1.303 0.000) 3.182 3.011 ( -2.813 -0.681 0.000) 2.895 3.212 ( 3.159 -2.285 0.000) 3.899 3.280 ( -2.623 -3.003 0.000) 3.988 3.585 ( 1.185 0.846 0.000) 1.457 3.620 ( -1.681 0.448 0.000) 1.739 3.814 ( 0.742 0.013 0.000) 0.742 3.842 ( -1.700 -0.249 0.000) 1.718 4.292 ( 4.563 -0.219 0.000) 4.568 4.335 ( 5.522 0.054 0.000) 5.523 4.386 ( -3.016 -1.144 0.000) 3.226 4.460 ( -4.575 0.264 0.000) 4.583 4.962 ( 1.442 -0.748 0.000) 1.624 4.996 ( -1.299 -0.674 0.000) 1.464 5.128 ( -0.032 0.224 0.000) 0.227 5.134 ( -0.611 0.940 0.000) 1.121 6.232 ( 1.053 -0.132 0.000) 1.062 6.259 ( -1.125 -0.522 0.000) 1.240 6.732 ( 1.041 -0.245 0.000) 1.070 6.759 ( -1.127 -0.156 0.000) 1.138 6.996 ( 1.415 -0.116 0.000) 1.420 7.019 ( 1.274 0.305 0.000) 1.310 7.023 ( -0.897 1.095 0.000) 1.415 7.060 ( -1.876 -0.019 0.000) 1.876 7.523 ( 1.717 0.594 0.000) 1.817 7.565 ( -1.663 -0.409 0.000) 1.712 7.749 ( 2.075 0.028 0.000) 2.075 7.798 ( -1.894 0.316 0.000) 1.920 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.000 8.105 0.000) 8.105 0.629 ( 0.000 1.616 0.000) 1.616 0.725 ( 0.000 4.585 0.000) 4.585 0.820 ( 0.000 3.484 0.000) 3.484 0.861 ( 0.000 2.666 0.000) 2.666 0.901 ( 0.000 11.637 0.000) 11.637 1.008 ( 0.000 2.498 0.000) 2.498 1.017 ( 0.000 -0.492 0.000) 0.492 1.079 ( 0.000 -1.453 0.000) 1.453 1.082 ( 0.000 -2.161 0.000) 2.161 1.128 ( 0.000 -3.108 0.000) 3.108 1.221 ( 0.000 4.092 0.000) 4.092 1.280 ( 0.000 -3.383 0.000) 3.383 1.295 ( 0.000 3.545 0.000) 3.545 1.485 ( 0.000 0.634 0.000) 0.634 1.540 ( 0.000 1.640 0.000) 1.640 1.592 ( 0.000 -1.312 0.000) 1.312 1.612 ( 0.000 1.038 0.000) 1.038 1.688 ( 0.000 -0.389 0.000) 0.389 1.699 ( 0.000 2.356 0.000) 2.356 1.790 ( 0.000 -2.454 0.000) 2.454 1.830 ( 0.000 -1.472 0.000) 1.472 2.061 ( 0.000 -0.034 0.000) 0.034 2.071 ( 0.000 0.428 0.000) 0.428 2.088 ( 0.000 2.260 0.000) 2.260 2.117 ( 0.000 0.840 0.000) 0.840 2.218 ( 0.000 -1.720 0.000) 1.720 2.432 ( 0.000 -3.132 0.000) 3.132 2.584 ( 0.000 1.317 0.000) 1.317 2.631 ( 0.000 -1.379 0.000) 1.379 2.820 ( 0.000 -0.492 0.000) 0.492 2.922 ( 0.000 -0.591 0.000) 0.591 2.968 ( 0.000 -1.238 0.000) 1.238 3.029 ( 0.000 -1.227 0.000) 1.227 3.151 ( 0.000 -0.626 0.000) 0.626 3.259 ( 0.000 -2.457 0.000) 2.457 3.589 ( 0.000 0.838 0.000) 0.838 3.639 ( 0.000 -0.241 0.000) 0.241 3.806 ( 0.000 -0.090 0.000) 0.090 3.857 ( 0.000 -0.778 0.000) 0.778 4.236 ( 0.000 -0.169 0.000) 0.169 4.261 ( 0.000 0.519 0.000) 0.519 4.402 ( 0.000 -0.429 0.000) 0.429 4.515 ( 0.000 -0.303 0.000) 0.303 4.925 ( 0.000 -0.985 0.000) 0.985 5.002 ( 0.000 -0.337 0.000) 0.337 5.125 ( 0.000 -0.380 0.000) 0.380 5.165 ( 0.000 0.924 0.000) 0.924 6.221 ( 0.000 0.076 0.000) 0.076 6.259 ( 0.000 -0.736 0.000) 0.736 6.714 ( 0.000 -0.248 0.000) 0.248 6.772 ( 0.000 -0.095 0.000) 0.095 6.969 ( 0.000 -0.251 0.000) 0.251 7.006 ( 0.000 -0.023 0.000) 0.023 7.062 ( 0.000 0.902 0.000) 0.902 7.087 ( 0.000 0.700 0.000) 0.700 7.523 ( 0.000 1.119 0.000) 1.119 7.566 ( 0.000 -1.013 0.000) 1.013 7.720 ( 0.000 -0.130 0.000) 0.130 7.831 ( 0.000 0.495 0.000) 0.495 ======================= Grid point 10 (8/48) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 2.245 7.244 0.000) 7.584 0.619 ( -0.790 3.901 0.000) 3.980 0.751 ( 2.511 5.922 0.000) 6.432 0.811 ( -2.401 4.359 0.000) 4.977 0.914 ( 6.349 0.089 0.000) 6.350 0.992 ( -0.940 0.762 0.000) 1.210 1.016 ( 0.517 1.014 0.000) 1.138 1.041 ( 7.976 5.838 0.000) 9.885 1.073 ( 1.165 -1.696 0.000) 2.057 1.085 ( -2.515 1.056 0.000) 2.728 1.097 ( -1.904 -2.888 0.000) 3.459 1.194 ( -3.065 4.334 0.000) 5.309 1.252 ( -1.864 0.018 0.000) 1.864 1.268 ( -1.578 -3.219 0.000) 3.585 1.461 ( -1.080 1.706 0.000) 2.019 1.467 ( -0.839 1.292 0.000) 1.540 1.640 ( 1.101 1.150 0.000) 1.592 1.642 ( 0.307 0.521 0.000) 0.605 1.714 ( 2.318 -0.427 0.000) 2.357 1.720 ( 2.359 1.951 0.000) 3.061 1.779 ( -2.476 -0.640 0.000) 2.557 1.842 ( -9.045 2.407 0.000) 9.360 1.921 ( 7.651 -2.044 0.000) 7.919 2.050 ( -2.602 -0.448 0.000) 2.640 2.122 ( 0.655 0.876 0.000) 1.094 2.168 ( -3.385 -0.562 0.000) 3.431 2.265 ( 6.704 -0.610 0.000) 6.732 2.384 ( -3.883 -2.089 0.000) 4.409 2.598 ( 0.967 0.214 0.000) 0.990 2.620 ( -0.876 -0.993 0.000) 1.324 2.861 ( 3.320 -0.551 0.000) 3.366 2.939 ( -2.662 -0.961 0.000) 2.830 2.942 ( 1.724 -0.806 0.000) 1.903 2.994 ( -2.550 -1.036 0.000) 2.752 3.175 ( 1.898 -1.504 0.000) 2.422 3.226 ( -2.343 -2.407 0.000) 3.359 3.600 ( 0.923 0.650 0.000) 1.129 3.625 ( -1.093 0.141 0.000) 1.102 3.812 ( 0.593 -0.176 0.000) 0.618 3.835 ( -1.359 -0.467 0.000) 1.437 4.288 ( 3.931 -0.136 0.000) 3.933 4.336 ( 5.474 -0.018 0.000) 5.474 4.372 ( -2.751 -0.334 0.000) 2.771 4.458 ( -4.587 -0.397 0.000) 4.604 4.947 ( 1.688 -0.706 0.000) 1.830 4.985 ( -1.380 -0.411 0.000) 1.440 5.130 ( 0.541 -0.023 0.000) 0.541 5.150 ( -1.052 0.683 0.000) 1.254 6.230 ( 0.732 -0.126 0.000) 0.742 6.249 ( -0.805 -0.530 0.000) 0.964 6.727 ( 1.089 -0.228 0.000) 1.113 6.756 ( -1.212 -0.154 0.000) 1.221 6.993 ( 1.884 -0.120 0.000) 1.888 7.025 ( 1.540 0.327 0.000) 1.575 7.039 ( -1.811 0.424 0.000) 1.860 7.065 ( -1.685 0.718 0.000) 1.832 7.535 ( 0.892 0.591 0.000) 1.070 7.556 ( -0.827 -0.474 0.000) 0.953 7.750 ( 2.323 0.035 0.000) 2.323 7.805 ( -2.127 0.346 0.000) 2.155 ======================= Grid point 12 (9/48) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 -0.780 0.000) 0.780 0.677 ( 0.000 5.769 0.000) 5.769 0.818 ( 0.000 3.356 0.000) 3.356 0.894 ( 0.000 3.844 0.000) 3.844 0.898 ( 0.000 1.238 0.000) 1.238 0.990 ( 0.000 -1.405 0.000) 1.405 1.008 ( 0.000 -0.128 0.000) 0.128 1.039 ( 0.000 1.320 0.000) 1.320 1.050 ( 0.000 -1.459 0.000) 1.459 1.075 ( 0.000 -2.305 0.000) 2.305 1.162 ( 0.000 8.609 0.000) 8.609 1.200 ( 0.000 -2.939 0.000) 2.939 1.322 ( 0.000 4.312 0.000) 4.312 1.369 ( 0.000 3.845 0.000) 3.845 1.497 ( 0.000 0.547 0.000) 0.547 1.555 ( 0.000 -0.039 0.000) 0.039 1.579 ( 0.000 0.035 0.000) 0.035 1.626 ( 0.000 0.363 0.000) 0.363 1.664 ( 0.000 -1.868 0.000) 1.868 1.742 ( 0.000 -2.406 0.000) 2.406 1.743 ( 0.000 2.087 0.000) 2.087 1.792 ( 0.000 -2.281 0.000) 2.281 2.059 ( 0.000 -0.103 0.000) 0.103 2.077 ( 0.000 0.218 0.000) 0.218 2.131 ( 0.000 2.036 0.000) 2.036 2.133 ( 0.000 0.780 0.000) 0.780 2.179 ( 0.000 -2.102 0.000) 2.102 2.375 ( 0.000 -2.598 0.000) 2.598 2.600 ( 0.000 0.381 0.000) 0.381 2.609 ( 0.000 -0.853 0.000) 0.853 2.822 ( 0.000 0.583 0.000) 0.583 2.906 ( 0.000 -1.002 0.000) 1.002 2.947 ( 0.000 -0.866 0.000) 0.866 3.006 ( 0.000 -1.011 0.000) 1.011 3.141 ( 0.000 -0.377 0.000) 0.377 3.223 ( 0.000 -1.279 0.000) 1.279 3.602 ( 0.000 0.551 0.000) 0.551 3.636 ( 0.000 -0.138 0.000) 0.138 3.803 ( 0.000 -0.191 0.000) 0.191 3.842 ( 0.000 -0.719 0.000) 0.719 4.227 ( 0.000 -0.495 0.000) 0.495 4.276 ( 0.000 0.750 0.000) 0.750 4.400 ( 0.000 0.199 0.000) 0.199 4.505 ( 0.000 -0.680 0.000) 0.680 4.907 ( 0.000 -0.769 0.000) 0.769 4.999 ( 0.000 -0.018 0.000) 0.018 5.116 ( 0.000 -0.442 0.000) 0.442 5.181 ( 0.000 0.658 0.000) 0.658 6.222 ( 0.000 0.052 0.000) 0.052 6.246 ( 0.000 -0.537 0.000) 0.537 6.710 ( 0.000 -0.160 0.000) 0.160 6.770 ( 0.000 -0.066 0.000) 0.066 6.966 ( 0.000 -0.122 0.000) 0.122 7.005 ( 0.000 -0.088 0.000) 0.088 7.067 ( 0.000 -0.037 0.000) 0.037 7.110 ( 0.000 1.231 0.000) 1.231 7.543 ( 0.000 0.810 0.000) 0.810 7.548 ( 0.000 -0.777 0.000) 0.777 7.718 ( 0.000 -0.097 0.000) 0.097 7.840 ( 0.000 0.379 0.000) 0.379 ======================= Grid point 13 (10/48) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 4.038 2.666 0.000) 4.838 0.721 ( 1.545 6.161 0.000) 6.352 0.836 ( 1.481 2.808 0.000) 3.175 0.872 ( -1.585 1.967 0.000) 2.526 0.922 ( 2.042 0.624 0.000) 2.135 0.982 ( -3.262 -1.585 0.000) 3.626 1.029 ( 1.280 -1.681 0.000) 2.113 1.034 ( 1.749 0.073 0.000) 1.751 1.058 ( -0.217 -0.274 0.000) 0.349 1.063 ( 1.640 -0.231 0.000) 1.657 1.185 ( -1.374 -3.269 0.000) 3.546 1.202 ( 0.009 5.945 0.000) 5.945 1.262 ( -3.628 1.181 0.000) 3.815 1.297 ( -2.056 4.043 0.000) 4.536 1.495 ( -0.006 1.525 0.000) 1.525 1.500 ( -0.517 2.009 0.000) 2.075 1.656 ( 1.674 0.509 0.000) 1.750 1.658 ( 1.724 1.366 0.000) 2.200 1.690 ( 2.260 -1.740 0.000) 2.852 1.742 ( -1.179 -0.666 0.000) 1.354 1.769 ( 1.087 0.514 0.000) 1.203 1.876 ( 8.198 -2.465 0.000) 8.561 1.888 ( -8.481 2.204 0.000) 8.763 2.032 ( -4.600 -1.373 0.000) 4.801 2.139 ( 0.584 0.841 0.000) 1.024 2.161 ( -1.216 -0.138 0.000) 1.224 2.251 ( 5.233 -0.668 0.000) 5.275 2.342 ( -2.802 -2.047 0.000) 3.470 2.600 ( 0.052 -0.012 0.000) 0.053 2.604 ( -0.316 -0.625 0.000) 0.700 2.860 ( 3.036 0.372 0.000) 3.058 2.923 ( 1.499 -1.146 0.000) 1.887 2.925 ( -2.011 -0.472 0.000) 2.066 2.973 ( -2.575 -0.972 0.000) 2.752 3.153 ( 1.040 -0.820 0.000) 1.324 3.189 ( -2.122 -1.328 0.000) 2.504 3.610 ( 0.632 0.401 0.000) 0.748 3.627 ( -0.693 0.062 0.000) 0.696 3.808 ( 0.455 -0.254 0.000) 0.521 3.825 ( -1.041 -0.483 0.000) 1.148 4.288 ( 4.381 0.094 0.000) 4.382 4.333 ( 4.458 -0.195 0.000) 4.463 4.373 ( -2.535 0.422 0.000) 2.570 4.445 ( -4.638 -0.905 0.000) 4.725 4.935 ( 2.051 -0.500 0.000) 2.111 4.980 ( -1.577 -0.152 0.000) 1.584 5.128 ( 1.079 -0.131 0.000) 1.087 5.161 ( -1.500 0.432 0.000) 1.561 6.228 ( 0.457 -0.090 0.000) 0.466 6.240 ( -0.522 -0.384 0.000) 0.648 6.723 ( 1.119 -0.151 0.000) 1.129 6.753 ( -1.277 -0.107 0.000) 1.282 6.991 ( 2.020 -0.079 0.000) 2.022 7.031 ( 2.071 0.236 0.000) 2.084 7.041 ( -2.024 -0.045 0.000) 2.024 7.083 ( -2.115 0.899 0.000) 2.298 7.545 ( 0.154 0.419 0.000) 0.447 7.548 ( -0.078 -0.374 0.000) 0.382 7.750 ( 2.550 0.030 0.000) 2.550 7.811 ( -2.340 0.266 0.000) 2.355 ======================= Grid point 15 (11/48) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 -0.211 0.000) 0.211 0.757 ( 0.000 2.203 0.000) 2.203 0.849 ( 0.000 0.378 0.000) 0.378 0.913 ( 0.000 0.378 0.000) 0.378 0.958 ( 0.000 2.296 0.000) 2.296 0.962 ( 0.000 -0.881 0.000) 0.881 1.014 ( 0.000 0.434 0.000) 0.434 1.027 ( 0.000 -0.775 0.000) 0.775 1.039 ( 0.000 -1.359 0.000) 1.359 1.056 ( 0.000 0.424 0.000) 0.424 1.159 ( 0.000 -1.137 0.000) 1.137 1.292 ( 0.000 3.873 0.000) 3.873 1.387 ( 0.000 1.924 0.000) 1.924 1.432 ( 0.000 2.208 0.000) 2.208 1.505 ( 0.000 0.250 0.000) 0.250 1.544 ( 0.000 -0.827 0.000) 0.827 1.590 ( 0.000 0.812 0.000) 0.812 1.628 ( 0.000 -0.038 0.000) 0.038 1.630 ( 0.000 -1.175 0.000) 1.175 1.700 ( 0.000 -1.608 0.000) 1.608 1.752 ( 0.000 -1.364 0.000) 1.364 1.773 ( 0.000 0.845 0.000) 0.845 2.058 ( 0.000 0.001 0.000) 0.001 2.080 ( 0.000 0.077 0.000) 0.077 2.145 ( 0.000 0.343 0.000) 0.343 2.146 ( 0.000 -1.050 0.000) 1.050 2.161 ( 0.000 0.847 0.000) 0.847 2.338 ( 0.000 -1.047 0.000) 1.047 2.598 ( 0.000 -0.297 0.000) 0.297 2.603 ( 0.000 0.015 0.000) 0.015 2.837 ( 0.000 0.745 0.000) 0.745 2.886 ( 0.000 -0.815 0.000) 0.815 2.936 ( 0.000 -0.311 0.000) 0.311 2.992 ( 0.000 -0.378 0.000) 0.378 3.136 ( 0.000 -0.119 0.000) 0.119 3.207 ( 0.000 -0.351 0.000) 0.351 3.610 ( 0.000 0.189 0.000) 0.189 3.634 ( 0.000 -0.039 0.000) 0.039 3.800 ( 0.000 -0.096 0.000) 0.096 3.831 ( 0.000 -0.297 0.000) 0.297 4.220 ( 0.000 -0.196 0.000) 0.196 4.286 ( 0.000 0.289 0.000) 0.289 4.406 ( 0.000 0.247 0.000) 0.247 4.493 ( 0.000 -0.410 0.000) 0.410 4.897 ( 0.000 -0.291 0.000) 0.291 4.999 ( 0.000 0.050 0.000) 0.050 5.110 ( 0.000 -0.203 0.000) 0.203 5.189 ( 0.000 0.235 0.000) 0.235 6.223 ( 0.000 0.018 0.000) 0.018 6.239 ( 0.000 -0.196 0.000) 0.196 6.708 ( 0.000 -0.054 0.000) 0.054 6.769 ( 0.000 -0.023 0.000) 0.023 6.964 ( 0.000 -0.031 0.000) 0.031 7.004 ( 0.000 -0.047 0.000) 0.047 7.066 ( 0.000 -0.044 0.000) 0.044 7.127 ( 0.000 0.483 0.000) 0.483 7.538 ( 0.000 -0.291 0.000) 0.291 7.554 ( 0.000 0.293 0.000) 0.293 7.716 ( 0.000 -0.035 0.000) 0.035 7.845 ( 0.000 0.141 0.000) 0.141 ======================= Grid point 16 (12/48) ======================= q-point: ( 0.33 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 8.101 1.013 0.000) 8.164 0.821 ( 3.140 3.643 0.000) 4.810 0.866 ( 1.208 0.538 0.000) 1.322 0.894 ( -1.113 0.501 0.000) 1.220 0.931 ( -2.225 0.180 0.000) 2.232 0.940 ( -5.693 -2.257 0.000) 6.124 1.008 ( 3.397 -0.548 0.000) 3.441 1.024 ( 1.050 -0.191 0.000) 1.068 1.060 ( -0.713 -0.058 0.000) 0.715 1.084 ( 1.576 1.897 0.000) 2.466 1.126 ( -0.353 -2.608 0.000) 2.632 1.255 ( -8.454 0.591 0.000) 8.475 1.313 ( 1.372 2.422 0.000) 2.783 1.358 ( -2.092 1.862 0.000) 2.801 1.517 ( 0.557 0.552 0.000) 0.784 1.527 ( -0.483 0.701 0.000) 0.852 1.659 ( 2.565 -0.442 0.000) 2.603 1.663 ( 2.361 -0.404 0.000) 2.395 1.695 ( 1.317 2.058 0.000) 2.444 1.718 ( -1.946 -1.041 0.000) 2.207 1.773 ( 3.623 -0.687 0.000) 3.687 1.838 ( 8.020 -1.008 0.000) 8.083 1.922 ( -7.972 1.129 0.000) 8.052 2.004 ( -5.755 -1.113 0.000) 5.862 2.152 ( 0.585 0.379 0.000) 0.697 2.161 ( 0.180 0.061 0.000) 0.190 2.242 ( 3.958 -0.236 0.000) 3.965 2.312 ( -2.195 -0.860 0.000) 2.358 2.596 ( -0.073 -0.235 0.000) 0.246 2.599 ( -0.270 -0.075 0.000) 0.280 2.873 ( 2.820 0.849 0.000) 2.945 2.900 ( 1.302 -1.083 0.000) 1.693 2.919 ( -1.277 -0.106 0.000) 1.282 2.959 ( -2.879 -0.418 0.000) 2.909 3.142 ( 0.657 -0.249 0.000) 0.703 3.173 ( -2.069 -0.388 0.000) 2.105 3.615 ( 0.467 0.135 0.000) 0.486 3.628 ( -0.503 0.022 0.000) 0.503 3.804 ( 0.373 -0.119 0.000) 0.392 3.818 ( -0.846 -0.206 0.000) 0.871 4.290 ( 5.329 0.099 0.000) 5.330 4.330 ( 3.195 -0.134 0.000) 3.198 4.384 ( -2.049 0.565 0.000) 2.125 4.427 ( -5.045 -0.732 0.000) 5.098 4.929 ( 2.310 -0.181 0.000) 2.317 4.979 ( -1.760 -0.025 0.000) 1.760 5.126 ( 1.430 -0.068 0.000) 1.431 5.166 ( -1.775 0.149 0.000) 1.781 6.226 ( 0.301 -0.033 0.000) 0.303 6.235 ( -0.358 -0.140 0.000) 0.384 6.722 ( 1.131 -0.052 0.000) 1.132 6.752 ( -1.312 -0.038 0.000) 1.312 6.990 ( 2.036 -0.026 0.000) 2.036 7.034 ( 2.449 0.084 0.000) 2.450 7.040 ( -2.014 -0.037 0.000) 2.014 7.096 ( -2.497 0.352 0.000) 2.522 7.542 ( 0.360 -0.142 0.000) 0.387 7.550 ( -0.274 0.150 0.000) 0.313 7.751 ( 2.685 0.012 0.000) 2.685 7.815 ( -2.465 0.100 0.000) 2.467 ======================= Grid point 33 (13/48) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 0.000 0.000 14.632) 14.632 0.297 ( 0.000 0.000 13.559) 13.559 0.559 ( 0.000 0.000 23.933) 23.933 0.693 ( 0.000 0.000 0.363) 0.363 0.783 ( 0.000 0.000 5.606) 5.606 0.842 ( 0.000 0.000 5.746) 5.746 0.978 ( 0.000 0.000 6.210) 6.210 1.041 ( 0.000 0.000 0.348) 0.348 1.053 ( 0.000 0.000 1.206) 1.206 1.166 ( 0.000 0.000 -3.472) 3.472 1.172 ( 0.000 0.000 3.249) 3.249 1.178 ( 0.000 0.000 -2.576) 2.576 1.223 ( 0.000 0.000 -4.179) 4.179 1.395 ( 0.000 0.000 -4.613) 4.613 1.430 ( 0.000 0.000 -0.751) 0.751 1.495 ( 0.000 0.000 2.971) 2.971 1.628 ( 0.000 0.000 0.841) 0.841 1.631 ( 0.000 0.000 -0.906) 0.906 1.676 ( 0.000 0.000 0.237) 0.237 1.696 ( 0.000 0.000 2.816) 2.816 1.815 ( 0.000 0.000 0.106) 0.106 1.863 ( 0.000 0.000 -2.243) 2.243 1.928 ( 0.000 0.000 0.643) 0.643 2.069 ( 0.000 0.000 1.424) 1.424 2.100 ( 0.000 0.000 3.906) 3.906 2.245 ( 0.000 0.000 8.812) 8.812 2.249 ( 0.000 0.000 -1.243) 1.243 2.511 ( 0.000 0.000 1.222) 1.222 2.514 ( 0.000 0.000 -3.232) 3.232 2.700 ( 0.000 0.000 -0.028) 0.028 2.904 ( 0.000 0.000 -0.991) 0.991 2.909 ( 0.000 0.000 2.622) 2.622 3.003 ( 0.000 0.000 -1.871) 1.871 3.115 ( 0.000 0.000 -5.606) 5.606 3.139 ( 0.000 0.000 1.514) 1.514 3.284 ( 0.000 0.000 -7.976) 7.976 3.593 ( 0.000 0.000 3.574) 3.574 3.664 ( 0.000 0.000 5.017) 5.017 3.800 ( 0.000 0.000 -0.265) 0.265 4.037 ( 0.000 0.000 -2.764) 2.764 4.207 ( 0.000 0.000 0.301) 0.301 4.267 ( 0.000 0.000 -0.933) 0.933 4.469 ( 0.000 0.000 0.297) 0.297 4.491 ( 0.000 0.000 0.449) 0.449 4.969 ( 0.000 0.000 0.409) 0.409 5.006 ( 0.000 0.000 -1.502) 1.502 5.113 ( 0.000 0.000 1.995) 1.995 5.137 ( 0.000 0.000 0.739) 0.739 6.226 ( 0.000 0.000 0.753) 0.753 6.286 ( 0.000 0.000 -0.373) 0.373 6.723 ( 0.000 0.000 -0.188) 0.188 6.766 ( 0.000 0.000 -0.869) 0.869 6.985 ( 0.000 0.000 -0.104) 0.104 6.998 ( 0.000 0.000 -0.108) 0.108 7.004 ( 0.000 0.000 0.702) 0.702 7.083 ( 0.000 0.000 -0.466) 0.466 7.495 ( 0.000 0.000 1.695) 1.695 7.613 ( 0.000 0.000 0.826) 0.826 7.715 ( 0.000 0.000 -0.968) 0.968 7.798 ( 0.000 0.000 -1.282) 1.282 ======================= Grid point 34 (14/48) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.371 ( 6.065 0.000 10.506) 12.131 0.397 ( 9.045 0.000 5.710) 10.697 0.574 ( -7.563 0.000 7.072) 10.355 0.633 ( -6.182 0.000 1.333) 6.324 0.824 ( 13.282 0.000 13.225) 18.744 0.954 ( -0.505 0.000 3.032) 3.074 0.992 ( -1.827 0.000 1.290) 2.236 1.014 ( 5.972 0.000 5.442) 8.079 1.027 ( -3.383 0.000 3.318) 4.739 1.128 ( -3.732 0.000 3.336) 5.006 1.150 ( 1.126 0.000 -3.858) 4.019 1.195 ( -2.177 0.000 -3.260) 3.920 1.255 ( 3.678 0.000 -3.743) 5.248 1.333 ( -2.875 0.000 -4.500) 5.341 1.474 ( 1.160 0.000 2.287) 2.564 1.485 ( -0.656 0.000 3.822) 3.878 1.625 ( -0.314 0.000 -1.147) 1.189 1.626 ( 0.011 0.000 0.811) 0.811 1.652 ( -2.309 0.000 1.843) 2.955 1.653 ( -2.981 0.000 2.275) 3.750 1.753 ( 0.067 0.000 4.833) 4.834 1.820 ( -5.317 0.000 4.635) 7.054 1.986 ( 8.426 0.000 -1.370) 8.536 2.108 ( -0.450 0.000 4.467) 4.490 2.109 ( 1.592 0.000 1.918) 2.493 2.182 ( -5.553 0.000 -1.059) 5.653 2.291 ( 3.672 0.000 3.168) 4.849 2.392 ( -5.059 0.000 -1.566) 5.296 2.617 ( 3.663 0.000 -0.333) 3.678 2.679 ( -1.845 0.000 -0.040) 1.845 2.926 ( 1.926 0.000 -1.299) 2.323 2.957 ( 3.696 0.000 2.810) 4.643 2.977 ( -1.944 0.000 -2.138) 2.890 3.058 ( -4.295 0.000 1.618) 4.590 3.195 ( 3.161 0.000 -7.444) 8.087 3.256 ( -2.189 0.000 -7.924) 8.221 3.610 ( 1.355 0.000 3.870) 4.100 3.645 ( -1.464 0.000 4.584) 4.812 3.821 ( 2.016 0.000 0.437) 2.063 3.907 ( -5.987 0.000 1.790) 6.249 4.293 ( 5.548 0.000 -0.052) 5.548 4.323 ( 3.885 0.000 -1.096) 4.037 4.439 ( -3.982 0.000 0.714) 4.045 4.442 ( -3.048 0.000 -0.330) 3.066 4.982 ( 1.095 0.000 0.044) 1.096 5.003 ( -0.482 0.000 -0.914) 1.034 5.115 ( 0.335 0.000 1.540) 1.576 5.128 ( -0.666 0.000 0.900) 1.119 6.241 ( 1.180 0.000 0.477) 1.273 6.270 ( -1.211 0.000 -0.064) 1.213 6.733 ( 0.787 0.000 -0.414) 0.890 6.754 ( -0.901 0.000 -0.749) 1.172 6.999 ( 0.069 0.000 0.075) 0.102 7.002 ( -0.139 0.000 0.413) 0.435 7.011 ( 1.925 0.000 -0.131) 1.929 7.058 ( -1.933 0.000 -0.358) 1.966 7.525 ( 2.423 0.000 1.518) 2.860 7.584 ( -2.304 0.000 1.099) 2.552 7.737 ( 1.742 0.000 -1.100) 2.060 7.778 ( -1.597 0.000 -1.235) 2.019 ======================= Grid point 36 (15/48) ======================= q-point: ( 0.00 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 0.000 2.350 10.800) 11.053 0.353 ( 0.000 5.618 12.601) 13.797 0.663 ( 0.000 7.476 17.151) 18.710 0.720 ( 0.000 2.564 -0.050) 2.564 0.784 ( 0.000 0.098 4.678) 4.679 0.786 ( 0.000 -3.021 5.843) 6.578 0.975 ( 0.000 -0.862 2.239) 2.399 1.042 ( 0.000 0.089 0.898) 0.903 1.083 ( 0.000 2.144 2.712) 3.458 1.138 ( 0.000 -1.779 -1.465) 2.304 1.176 ( 0.000 -0.630 -1.193) 1.349 1.188 ( 0.000 1.371 0.412) 1.432 1.232 ( 0.000 0.992 -1.153) 1.521 1.389 ( 0.000 -1.088 -4.133) 4.274 1.437 ( 0.000 0.750 -1.385) 1.575 1.495 ( 0.000 0.021 2.766) 2.766 1.615 ( 0.000 -3.265 2.561) 4.150 1.627 ( 0.000 0.169 -1.048) 1.062 1.651 ( 0.000 1.577 0.389) 1.625 1.703 ( 0.000 -0.437 2.992) 3.024 1.826 ( 0.000 0.078 -1.871) 1.872 1.856 ( 0.000 -0.677 -1.714) 1.843 1.948 ( 0.000 1.972 0.378) 2.008 2.069 ( 0.000 -0.095 1.201) 1.205 2.099 ( 0.000 -0.098 3.605) 3.606 2.238 ( 0.000 -0.633 8.131) 8.155 2.245 ( 0.000 -0.417 -1.057) 1.136 2.497 ( 0.000 -1.670 -3.210) 3.618 2.523 ( 0.000 1.269 1.083) 1.668 2.694 ( 0.000 -0.557 0.514) 0.758 2.882 ( 0.000 -1.586 0.063) 1.588 2.916 ( 0.000 0.077 1.064) 1.067 2.998 ( 0.000 -0.521 -1.616) 1.698 3.113 ( 0.000 -0.252 -5.438) 5.444 3.119 ( 0.000 -1.611 2.333) 2.835 3.272 ( 0.000 -1.276 -7.575) 7.681 3.597 ( 0.000 0.435 3.427) 3.454 3.674 ( 0.000 0.716 3.979) 4.043 3.801 ( 0.000 0.072 -0.317) 0.325 3.970 ( 0.000 -4.652 1.244) 4.816 4.213 ( 0.000 0.603 0.264) 0.658 4.264 ( 0.000 -0.276 -0.803) 0.849 4.451 ( 0.000 -1.295 0.640) 1.444 4.503 ( 0.000 0.671 0.016) 0.671 4.962 ( 0.000 -0.614 0.332) 0.698 5.007 ( 0.000 -0.060 -1.292) 1.294 5.125 ( 0.000 0.726 0.817) 1.094 5.141 ( 0.000 0.396 0.700) 0.804 6.225 ( 0.000 -0.098 0.631) 0.638 6.282 ( 0.000 -0.353 -0.294) 0.459 6.722 ( 0.000 -0.069 -0.080) 0.106 6.769 ( 0.000 0.312 -0.547) 0.630 6.982 ( 0.000 -0.307 -0.054) 0.311 6.994 ( 0.000 -0.032 -0.348) 0.349 7.022 ( 0.000 1.337 0.969) 1.652 7.084 ( 0.000 0.116 -0.249) 0.275 7.501 ( 0.000 0.559 1.590) 1.686 7.608 ( 0.000 -0.483 0.794) 0.929 7.714 ( 0.000 -0.032 -0.927) 0.928 7.800 ( 0.000 0.212 -1.336) 1.353 ======================= Grid point 37 (16/48) ======================= q-point: ( 0.33 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.379 ( 6.532 2.082 7.401) 10.088 0.452 ( 6.237 4.299 5.560) 9.397 0.574 ( -6.118 0.387 5.601) 8.303 0.657 ( -5.314 2.586 1.175) 6.026 0.872 ( 9.411 3.941 9.435) 13.897 0.935 ( 2.371 -1.421 1.964) 3.391 0.979 ( 3.075 -1.469 2.607) 4.291 1.012 ( -2.140 1.474 1.993) 3.275 1.060 ( -1.726 1.279 1.261) 2.491 1.134 ( -0.317 -0.096 2.324) 2.347 1.160 ( -1.222 1.599 2.609) 3.295 1.174 ( -0.785 -1.440 -3.299) 3.684 1.260 ( 1.897 0.115 -2.198) 2.906 1.329 ( -2.510 -0.450 -3.974) 4.722 1.464 ( 0.464 -1.031 2.146) 2.426 1.484 ( -0.653 -0.093 3.719) 3.777 1.608 ( 0.043 -0.597 -0.705) 0.925 1.631 ( 0.170 -0.097 1.366) 1.380 1.643 ( -0.924 1.122 0.483) 1.532 1.702 ( -2.689 2.396 0.506) 3.637 1.746 ( -0.551 -0.268 3.862) 3.910 1.839 ( -5.313 1.377 4.028) 6.808 1.978 ( 8.357 -0.932 -1.251) 8.502 2.100 ( 0.070 -0.608 3.349) 3.405 2.114 ( 0.681 0.207 2.310) 2.417 2.180 ( -5.158 -0.179 -0.943) 5.247 2.288 ( 3.727 -0.341 2.275) 4.379 2.395 ( -4.804 0.167 -1.618) 5.072 2.605 ( 3.080 -0.929 -0.194) 3.223 2.676 ( -1.449 -0.331 0.691) 1.639 2.912 ( 2.329 -1.257 -1.006) 2.831 2.955 ( 2.903 -0.346 2.099) 3.599 2.971 ( -1.806 -0.653 -1.825) 2.649 3.051 ( -4.034 -0.608 1.536) 4.359 3.176 ( 2.964 -1.530 -6.414) 7.230 3.245 ( -2.064 -1.252 -7.274) 7.664 3.614 ( 1.324 0.390 3.657) 3.909 3.651 ( -1.603 0.543 3.992) 4.336 3.820 ( 1.731 -0.164 0.283) 1.762 3.888 ( -4.388 -1.543 1.661) 4.939 4.293 ( 5.129 -0.017 -0.099) 5.130 4.325 ( 4.484 0.174 -0.846) 4.566 4.418 ( -3.128 -1.344 0.407) 3.429 4.452 ( -3.965 0.445 0.079) 3.991 4.974 ( 0.903 -0.665 -0.036) 1.122 5.002 ( -0.470 -0.206 -0.594) 0.785 5.121 ( -0.115 0.479 0.953) 1.073 5.134 ( -0.385 0.502 0.858) 1.066 6.238 ( 0.968 -0.285 0.326) 1.060 6.269 ( -1.002 -0.176 0.058) 1.019 6.731 ( 0.642 -0.126 -0.367) 0.750 6.758 ( -0.770 0.350 -0.369) 0.923 6.993 ( 0.187 -0.045 -0.214) 0.288 7.008 ( 1.472 -0.204 -0.042) 1.487 7.020 ( 0.094 1.193 0.663) 1.368 7.060 ( -1.831 0.159 -0.100) 1.841 7.528 ( 2.174 0.269 1.416) 2.609 7.583 ( -2.059 -0.190 1.097) 2.341 7.737 ( 1.777 0.019 -1.094) 2.087 7.780 ( -1.634 0.159 -1.257) 2.068 ======================= Grid point 39 (17/48) ======================= q-point: ( 0.00 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 0.000 8.783 0.489) 8.797 0.487 ( 0.000 7.620 9.763) 12.385 0.681 ( 0.000 -2.592 2.292) 3.460 0.781 ( 0.000 3.470 -0.569) 3.516 0.792 ( 0.000 0.945 2.366) 2.548 0.865 ( 0.000 7.106 8.568) 11.131 0.957 ( 0.000 -0.620 0.045) 0.621 1.043 ( 0.000 0.180 0.691) 0.714 1.101 ( 0.000 -1.938 -2.330) 3.030 1.106 ( 0.000 0.473 2.806) 2.845 1.153 ( 0.000 -1.562 -1.130) 1.928 1.236 ( 0.000 3.068 4.754) 5.657 1.257 ( 0.000 1.429 0.655) 1.572 1.348 ( 0.000 -2.736 -1.379) 3.064 1.457 ( 0.000 1.172 -3.029) 3.248 1.499 ( 0.000 0.530 2.290) 2.351 1.572 ( 0.000 -1.505 0.348) 1.544 1.631 ( 0.000 0.162 -2.613) 2.618 1.686 ( 0.000 1.828 0.530) 1.904 1.690 ( 0.000 -0.668 3.855) 3.912 1.805 ( 0.000 -1.926 -2.936) 3.511 1.840 ( 0.000 -1.014 -1.023) 1.441 1.996 ( 0.000 2.783 -0.158) 2.788 2.066 ( 0.000 -0.157 0.722) 0.739 2.095 ( 0.000 -0.350 2.608) 2.632 2.222 ( 0.000 -0.993 6.489) 6.564 2.232 ( 0.000 -0.927 -1.091) 1.432 2.454 ( 0.000 -2.610 -2.918) 3.915 2.555 ( 0.000 1.818 0.664) 1.935 2.680 ( 0.000 -0.777 1.736) 1.902 2.848 ( 0.000 -1.844 -0.568) 1.929 2.911 ( 0.000 -0.577 0.479) 0.750 2.984 ( 0.000 -0.917 -1.035) 1.382 3.088 ( 0.000 -1.541 2.129) 2.628 3.106 ( 0.000 -0.396 -5.034) 5.049 3.238 ( 0.000 -2.090 -6.323) 6.659 3.608 ( 0.000 0.654 3.087) 3.155 3.682 ( 0.000 0.109 3.483) 3.484 3.803 ( 0.000 0.048 -0.399) 0.402 3.901 ( 0.000 -2.404 1.452) 2.809 4.228 ( 0.000 0.818 0.151) 0.832 4.257 ( 0.000 -0.376 -0.515) 0.638 4.427 ( 0.000 -1.093 0.830) 1.373 4.511 ( 0.000 0.155 -0.394) 0.424 4.947 ( 0.000 -0.881 0.310) 0.934 5.003 ( 0.000 -0.316 -0.767) 0.830 5.132 ( 0.000 0.011 0.402) 0.402 5.152 ( 0.000 0.732 0.453) 0.861 6.223 ( 0.000 -0.131 0.342) 0.367 6.273 ( 0.000 -0.593 -0.123) 0.606 6.722 ( 0.000 0.066 0.365) 0.371 6.776 ( 0.000 0.351 0.131) 0.375 6.976 ( 0.000 -0.295 0.051) 0.299 6.996 ( 0.000 0.231 -0.573) 0.618 7.051 ( 0.000 1.609 1.321) 2.082 7.088 ( 0.000 0.291 0.309) 0.425 7.515 ( 0.000 0.910 1.311) 1.596 7.595 ( 0.000 -0.861 0.843) 1.205 7.713 ( 0.000 -0.044 -0.810) 0.811 7.805 ( 0.000 0.348 -1.485) 1.525 ======================= Grid point 40 (18/48) ======================= q-point: ( 0.33 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.459 ( 3.285 5.859 2.046) 7.022 0.533 ( -0.412 3.563 3.291) 4.867 0.615 ( 1.616 4.300 3.109) 5.547 0.729 ( -4.258 4.504 0.024) 6.198 0.907 ( 3.524 -1.003 -0.260) 3.673 0.917 ( 2.114 -0.256 0.690) 2.239 0.987 ( 3.807 1.889 0.867) 4.337 1.041 ( -1.766 1.145 1.951) 2.870 1.063 ( -0.965 -0.541 -2.559) 2.788 1.127 ( -1.547 -2.266 -3.885) 4.756 1.150 ( 3.407 1.815 8.555) 9.385 1.216 ( -1.573 2.728 4.119) 5.184 1.258 ( -0.224 -0.127 1.267) 1.293 1.316 ( -1.203 -0.744 -1.553) 2.100 1.440 ( -0.412 -1.017 0.998) 1.484 1.485 ( -0.654 0.272 3.081) 3.161 1.605 ( 1.692 -0.060 -1.646) 2.361 1.635 ( 0.379 0.386 -0.557) 0.777 1.669 ( -1.867 1.436 -0.176) 2.362 1.733 ( 2.701 0.697 2.875) 4.006 1.754 ( -3.141 0.839 -0.695) 3.325 1.861 ( -6.272 0.968 3.433) 7.216 1.950 ( 8.199 -1.834 -1.147) 8.479 2.083 ( -1.049 -1.155 2.111) 2.625 2.117 ( 0.399 0.195 1.239) 1.316 2.175 ( -4.025 -0.383 -0.614) 4.089 2.279 ( 3.887 -0.540 0.902) 4.027 2.390 ( -3.895 -0.776 -1.617) 4.288 2.592 ( 1.746 -0.229 -0.004) 1.761 2.666 ( -0.927 -0.600 1.878) 2.178 2.884 ( 2.799 -1.528 -0.943) 3.325 2.941 ( 0.997 -1.075 0.457) 1.536 2.955 ( -0.771 -0.806 -0.676) 1.305 3.036 ( -3.510 -0.948 1.261) 3.849 3.147 ( 2.387 -1.355 -5.148) 5.834 3.211 ( -1.957 -2.069 -5.805) 6.466 3.623 ( 1.211 0.532 3.202) 3.464 3.660 ( -1.572 0.279 3.429) 3.782 3.816 ( 1.204 -0.210 0.004) 1.223 3.860 ( -2.512 -1.186 0.966) 2.941 4.292 ( 4.324 -0.070 0.023) 4.325 4.329 ( 5.304 0.175 -0.550) 5.335 4.393 ( -2.895 -1.093 0.637) 3.159 4.458 ( -4.343 0.050 -0.253) 4.351 4.960 ( 0.895 -0.719 -0.046) 1.149 4.994 ( -0.612 -0.493 -0.228) 0.818 5.130 ( -0.108 0.323 0.437) 0.555 5.144 ( -0.411 0.526 0.619) 0.910 6.231 ( 0.583 -0.358 0.037) 0.685 6.263 ( -0.627 -0.377 0.237) 0.768 6.730 ( 0.564 0.066 0.040) 0.569 6.765 ( -0.724 0.316 0.337) 0.858 6.995 ( 1.155 0.097 -0.053) 1.160 7.006 ( 0.768 0.238 -0.524) 0.959 7.044 ( -0.303 1.124 1.243) 1.703 7.065 ( -1.694 0.386 0.451) 1.795 7.535 ( 1.497 0.412 1.159) 1.937 7.577 ( -1.371 -0.345 1.142) 1.817 7.738 ( 1.883 0.050 -1.064) 2.164 7.784 ( -1.741 0.257 -1.329) 2.205 ======================= Grid point 42 (19/48) ======================= q-point: ( 0.00 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 8.708 -3.659) 9.445 0.633 ( 0.000 7.120 7.735) 10.513 0.648 ( 0.000 -0.064 -0.226) 0.235 0.822 ( 0.000 2.218 0.455) 2.264 0.847 ( 0.000 3.154 -0.928) 3.287 0.917 ( 0.000 -0.591 -2.330) 2.404 0.964 ( 0.000 0.014 -3.631) 3.631 1.056 ( 0.000 0.369 1.499) 1.544 1.065 ( 0.000 -1.715 -2.658) 3.163 1.119 ( 0.000 -1.868 0.339) 1.898 1.134 ( 0.000 2.763 7.086) 7.606 1.264 ( 0.000 -0.721 1.296) 1.483 1.283 ( 0.000 1.169 -0.827) 1.432 1.332 ( 0.000 2.293 5.268) 5.745 1.475 ( 0.000 0.543 -4.086) 4.122 1.519 ( 0.000 1.423 1.368) 1.974 1.548 ( 0.000 -1.004 -1.472) 1.782 1.633 ( 0.000 0.093 -3.625) 3.626 1.678 ( 0.000 -0.583 3.329) 3.380 1.716 ( 0.000 1.154 0.280) 1.187 1.763 ( 0.000 -2.276 -2.793) 3.603 1.814 ( 0.000 -1.696 -1.150) 2.049 2.049 ( 0.000 2.330 -0.927) 2.508 2.062 ( 0.000 -0.221 0.267) 0.346 2.086 ( 0.000 -0.504 1.016) 1.134 2.203 ( 0.000 -0.807 4.695) 4.764 2.207 ( 0.000 -1.689 -1.127) 2.031 2.402 ( 0.000 -2.650 -2.190) 3.438 2.587 ( 0.000 1.327 0.397) 1.385 2.666 ( 0.000 -0.615 3.013) 3.075 2.816 ( 0.000 -1.274 -1.654) 2.088 2.895 ( 0.000 -1.025 -0.025) 1.025 2.965 ( 0.000 -0.934 -0.422) 1.025 3.060 ( 0.000 -1.321 1.637) 2.103 3.098 ( 0.000 -0.364 -4.590) 4.604 3.199 ( 0.000 -1.757 -5.056) 5.352 3.621 ( 0.000 0.610 2.728) 2.795 3.680 ( 0.000 -0.228 3.476) 3.484 3.802 ( 0.000 -0.069 -0.405) 0.411 3.868 ( 0.000 -1.260 0.701) 1.442 4.236 ( 0.000 -0.172 0.054) 0.180 4.257 ( 0.000 0.512 -0.349) 0.620 4.411 ( 0.000 -0.484 0.824) 0.955 4.509 ( 0.000 -0.370 -0.616) 0.719 4.930 ( 0.000 -0.877 0.446) 0.984 4.997 ( 0.000 -0.243 -0.492) 0.549 5.128 ( 0.000 -0.302 0.401) 0.502 5.167 ( 0.000 0.725 0.116) 0.734 6.221 ( 0.000 -0.065 0.064) 0.091 6.260 ( 0.000 -0.687 -0.001) 0.687 6.725 ( 0.000 0.250 1.107) 1.135 6.782 ( 0.000 0.226 0.798) 0.830 6.971 ( 0.000 -0.170 0.163) 0.236 7.001 ( 0.000 0.231 -0.388) 0.452 7.077 ( 0.000 0.804 1.303) 1.531 7.100 ( 0.000 1.087 1.068) 1.524 7.534 ( 0.000 0.914 0.966) 1.330 7.577 ( 0.000 -0.919 0.950) 1.322 7.713 ( 0.000 -0.036 -0.644) 0.645 7.813 ( 0.000 0.373 -1.688) 1.729 ======================= Grid point 43 (20/48) ======================= q-point: ( 0.33 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.587 ( -0.938 6.291 0.359) 6.371 0.606 ( 0.054 4.759 -1.386) 4.957 0.717 ( 3.566 5.368 2.821) 7.035 0.817 ( -1.929 4.140 -1.381) 4.772 0.893 ( 3.627 -0.311 -1.346) 3.881 0.905 ( -0.750 -0.486 -2.941) 3.074 0.997 ( 2.350 -0.992 -4.276) 4.979 1.035 ( -1.533 -1.499 -1.012) 2.371 1.056 ( -0.349 -0.139 -1.102) 1.164 1.101 ( -2.552 -0.355 -0.563) 2.638 1.196 ( 4.666 2.077 7.017) 8.680 1.225 ( -1.859 -1.454 -0.821) 2.499 1.271 ( -0.886 1.083 3.432) 3.706 1.325 ( -0.452 2.096 5.209) 5.633 1.436 ( -1.160 0.722 -0.828) 1.598 1.495 ( -0.496 0.712 1.742) 1.946 1.601 ( 2.428 -0.242 -2.241) 3.313 1.640 ( 0.199 0.095 -2.017) 2.029 1.694 ( -1.698 1.071 -1.069) 2.275 1.735 ( 2.627 -0.948 0.664) 2.871 1.762 ( 0.121 0.359 -0.398) 0.549 1.885 ( -7.332 1.465 2.755) 7.968 1.909 ( 7.555 -2.245 -1.045) 7.951 2.054 ( -2.821 -1.804 -0.069) 3.349 2.123 ( 0.334 0.371 0.236) 0.552 2.166 ( -2.367 -0.527 -0.386) 2.455 2.268 ( 3.866 -0.581 0.512) 3.943 2.366 ( -2.607 -1.614 -1.154) 3.276 2.596 ( 0.517 0.465 0.121) 0.706 2.653 ( -0.752 -0.725 2.501) 2.711 2.856 ( 2.979 -1.203 -1.223) 3.438 2.916 ( 0.081 -1.390 -0.730) 1.572 2.941 ( -0.181 -0.587 0.127) 0.627 3.017 ( -3.109 -0.946 1.025) 3.407 3.124 ( 1.707 -0.984 -4.243) 4.678 3.172 ( -1.838 -1.789 -4.558) 5.230 3.633 ( 0.969 0.439 2.825) 3.018 3.663 ( -1.260 0.020 3.190) 3.430 3.811 ( 0.812 -0.237 -0.151) 0.859 3.842 ( -1.631 -0.780 0.420) 1.856 4.290 ( 4.024 -0.082 0.204) 4.030 4.331 ( 5.263 0.019 -0.445) 5.282 4.379 ( -2.754 -0.386 0.649) 2.856 4.454 ( -4.463 -0.453 -0.467) 4.510 4.948 ( 1.232 -0.579 0.083) 1.364 4.985 ( -0.917 -0.444 -0.137) 1.028 5.133 ( 0.422 0.039 0.331) 0.538 5.154 ( -0.862 0.460 0.297) 1.021 6.225 ( 0.290 -0.233 -0.173) 0.410 6.255 ( -0.344 -0.529 0.273) 0.687 6.734 ( 0.591 0.279 0.757) 1.000 6.769 ( -0.789 0.157 1.014) 1.294 6.995 ( 1.707 -0.038 0.116) 1.711 7.017 ( 1.003 0.745 -0.448) 1.327 7.056 ( -1.414 0.229 1.327) 1.953 7.080 ( -1.351 1.046 1.181) 2.077 7.543 ( 0.637 0.387 0.855) 1.134 7.570 ( -0.490 -0.370 1.224) 1.369 7.739 ( 2.044 0.075 -0.995) 2.275 7.789 ( -1.897 0.270 -1.443) 2.399 ======================= Grid point 45 (21/48) ======================= q-point: ( 0.00 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.000 0.524 1.935) 2.004 0.752 ( 0.000 4.783 -4.765) 6.752 0.753 ( 0.000 4.985 5.996) 7.798 0.873 ( 0.000 2.853 -0.662) 2.928 0.903 ( 0.000 -0.580 -4.678) 4.713 0.904 ( 0.000 2.750 -0.101) 2.752 0.962 ( 0.000 1.092 -5.140) 5.255 1.036 ( 0.000 -1.274 -2.592) 2.889 1.046 ( 0.000 -1.019 -0.609) 1.187 1.080 ( 0.000 -2.077 1.315) 2.458 1.160 ( 0.000 -0.332 1.286) 1.329 1.274 ( 0.000 1.808 4.687) 5.024 1.294 ( 0.000 -0.208 -4.792) 4.796 1.385 ( 0.000 1.947 3.807) 4.276 1.481 ( 0.000 0.290 -4.306) 4.316 1.538 ( 0.000 0.229 -2.189) 2.201 1.550 ( 0.000 1.726 1.397) 2.220 1.635 ( 0.000 0.006 -2.927) 2.927 1.667 ( 0.000 -0.521 1.451) 1.542 1.722 ( 0.000 -1.936 -1.449) 2.418 1.730 ( 0.000 0.439 -0.793) 0.906 1.779 ( 0.000 -1.724 -0.557) 1.812 2.058 ( 0.000 -0.206 -0.029) 0.208 2.061 ( 0.000 -0.808 -1.640) 1.828 2.098 ( 0.000 1.506 -0.905) 1.757 2.170 ( 0.000 -1.947 -0.959) 2.171 2.194 ( 0.000 -0.187 3.137) 3.142 2.356 ( 0.000 -1.957 -1.261) 2.328 2.604 ( 0.000 0.428 0.382) 0.574 2.658 ( 0.000 -0.307 4.025) 4.037 2.801 ( 0.000 -0.231 -3.216) 3.225 2.873 ( 0.000 -1.114 -0.012) 1.114 2.950 ( 0.000 -0.616 0.156) 0.636 3.037 ( 0.000 -0.924 1.409) 1.685 3.093 ( 0.000 -0.223 -4.251) 4.256 3.173 ( 0.000 -0.922 -4.237) 4.336 3.631 ( 0.000 0.402 2.447) 2.480 3.676 ( 0.000 -0.201 3.414) 3.420 3.800 ( 0.000 -0.149 -0.341) 0.372 3.848 ( 0.000 -0.798 0.470) 0.926 4.228 ( 0.000 -0.444 0.148) 0.468 4.270 ( 0.000 0.620 -0.524) 0.812 4.408 ( 0.000 0.103 0.691) 0.699 4.498 ( 0.000 -0.641 -0.626) 0.896 4.914 ( 0.000 -0.656 0.651) 0.924 4.994 ( 0.000 -0.051 -0.464) 0.467 5.122 ( 0.000 -0.345 0.512) 0.617 5.179 ( 0.000 0.527 -0.163) 0.552 6.221 ( 0.000 0.080 -0.057) 0.098 6.247 ( 0.000 -0.634 -0.025) 0.635 6.731 ( 0.000 0.289 1.896) 1.918 6.785 ( 0.000 0.093 1.255) 1.258 6.969 ( 0.000 -0.020 0.317) 0.318 7.004 ( 0.000 0.064 -0.107) 0.125 7.086 ( 0.000 0.266 1.676) 1.697 7.124 ( 0.000 1.151 1.213) 1.673 7.547 ( 0.000 0.302 0.607) 0.678 7.563 ( 0.000 -0.341 1.125) 1.175 7.712 ( 0.000 -0.021 -0.480) 0.481 7.819 ( 0.000 0.284 -1.880) 1.901 ======================= Grid point 46 (22/48) ======================= q-point: ( 0.33 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.671 ( 2.470 3.385 0.072) 4.191 0.724 ( -1.736 5.535 -2.707) 6.402 0.806 ( 2.661 3.314 2.383) 4.873 0.858 ( -0.945 0.395 -1.950) 2.203 0.895 ( 0.468 0.445 -1.964) 2.067 0.928 ( -1.418 2.379 -4.060) 4.914 0.969 ( 2.370 -1.339 -4.037) 4.869 1.008 ( -1.219 -0.803 -2.469) 2.868 1.052 ( 0.116 -0.427 -0.799) 0.914 1.101 ( 0.309 0.435 0.923) 1.066 1.182 ( -0.585 -2.257 -0.202) 2.340 1.220 ( 0.456 0.247 1.138) 1.250 1.300 ( -0.674 1.737 3.779) 4.213 1.363 ( -1.684 1.130 3.435) 3.989 1.466 ( -0.546 2.010 -1.496) 2.564 1.506 ( -0.287 0.253 -0.319) 0.498 1.599 ( 2.579 0.134 -2.185) 3.383 1.637 ( 0.302 -0.484 -2.649) 2.710 1.700 ( 0.372 -1.822 -2.677) 3.260 1.708 ( -1.420 0.190 -1.296) 1.932 1.776 ( 3.566 1.013 1.634) 4.051 1.864 ( 7.117 -2.145 -1.097) 7.513 1.915 ( -7.271 1.344 1.883) 7.630 2.016 ( -4.181 -1.957 -1.482) 4.848 2.132 ( 0.423 0.494 -0.598) 0.883 2.155 ( -0.789 -0.472 -0.668) 1.136 2.258 ( 3.624 -0.405 0.771) 3.728 2.334 ( -1.799 -1.530 -0.470) 2.408 2.605 ( 0.163 0.393 0.476) 0.638 2.640 ( -0.976 -0.578 2.624) 2.859 2.839 ( 2.627 -0.588 -2.053) 3.386 2.889 ( 0.024 -1.266 -1.044) 1.641 2.934 ( 0.203 -0.222 0.536) 0.614 3.001 ( -2.930 -0.686 1.070) 3.194 3.109 ( 1.192 -0.573 -3.705) 3.934 3.145 ( -1.776 -1.007 -3.802) 4.315 3.640 ( 0.725 0.270 2.564) 2.678 3.662 ( -0.971 -0.055 3.017) 3.170 3.807 ( 0.603 -0.235 -0.157) 0.665 3.829 ( -1.218 -0.545 0.244) 1.357 4.290 ( 4.413 0.047 0.195) 4.418 4.329 ( 4.486 -0.194 -0.410) 4.509 4.378 ( -2.630 0.314 0.510) 2.698 4.441 ( -4.509 -0.812 -0.414) 4.600 4.938 ( 1.690 -0.396 0.259) 1.755 4.978 ( -1.283 -0.220 -0.199) 1.317 5.132 ( 0.935 -0.079 0.364) 1.006 5.162 ( -1.307 0.320 0.059) 1.347 6.223 ( 0.133 -0.001 -0.224) 0.260 6.244 ( -0.195 -0.560 0.150) 0.612 6.740 ( 0.689 0.335 1.532) 1.713 6.771 ( -0.924 0.013 1.471) 1.737 6.995 ( 1.905 0.116 0.366) 1.944 7.029 ( 1.721 0.327 -0.168) 1.760 7.060 ( -1.798 0.295 1.685) 2.481 7.098 ( -1.852 0.757 1.272) 2.371 7.549 ( 0.103 0.208 0.683) 0.721 7.564 ( 0.068 -0.226 1.223) 1.246 7.740 ( 2.207 0.068 -0.909) 2.388 7.794 ( -2.053 0.203 -1.561) 2.587 ======================= Grid point 48 (23/48) ======================= q-point: ( 0.00 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.000 0.429 3.301) 3.328 0.787 ( 0.000 0.139 -4.389) 4.392 0.819 ( 0.000 1.694 4.227) 4.554 0.891 ( 0.000 -0.530 -4.861) 4.890 0.926 ( 0.000 2.348 0.181) 2.355 0.946 ( 0.000 0.876 1.081) 1.391 1.013 ( 0.000 2.059 -3.450) 4.018 1.018 ( 0.000 -0.375 -2.135) 2.168 1.031 ( 0.000 0.104 -0.823) 0.830 1.043 ( 0.000 -1.470 0.822) 1.684 1.148 ( 0.000 -0.599 -1.724) 1.825 1.280 ( 0.000 -0.785 -8.585) 8.621 1.312 ( 0.000 1.785 2.108) 2.762 1.386 ( 0.000 -1.305 -0.406) 1.367 1.487 ( 0.000 0.246 -4.038) 4.045 1.556 ( 0.000 1.084 -1.687) 2.005 1.584 ( 0.000 1.670 1.804) 2.458 1.626 ( 0.000 -0.971 -0.810) 1.265 1.665 ( 0.000 0.471 -0.295) 0.556 1.687 ( 0.000 -1.534 0.494) 1.612 1.737 ( 0.000 0.230 -2.611) 2.621 1.754 ( 0.000 -0.738 0.899) 1.163 2.045 ( 0.000 -0.525 -2.735) 2.785 2.055 ( 0.000 -0.052 -0.200) 0.207 2.119 ( 0.000 0.551 -1.513) 1.611 2.140 ( 0.000 -0.936 -0.695) 1.166 2.194 ( 0.000 0.092 2.040) 2.042 2.329 ( 0.000 -0.729 -0.607) 0.949 2.607 ( 0.000 0.014 0.405) 0.405 2.654 ( 0.000 -0.079 4.610) 4.611 2.803 ( 0.000 0.202 -5.016) 5.020 2.855 ( 0.000 -0.588 0.871) 1.051 2.942 ( 0.000 -0.202 0.548) 0.584 3.025 ( 0.000 -0.333 1.356) 1.396 3.090 ( 0.000 -0.070 -4.075) 4.076 3.162 ( 0.000 -0.251 -3.889) 3.897 3.636 ( 0.000 0.136 2.294) 2.298 3.673 ( 0.000 -0.071 3.343) 3.343 3.798 ( 0.000 -0.078 -0.285) 0.295 3.837 ( 0.000 -0.300 0.449) 0.540 4.222 ( 0.000 -0.180 0.216) 0.281 4.278 ( 0.000 0.229 -0.700) 0.736 4.412 ( 0.000 0.189 0.541) 0.573 4.487 ( 0.000 -0.366 -0.530) 0.644 4.905 ( 0.000 -0.245 0.796) 0.832 4.994 ( 0.000 0.016 -0.523) 0.524 5.116 ( 0.000 -0.150 0.632) 0.650 5.186 ( 0.000 0.191 -0.312) 0.366 6.223 ( 0.000 0.164 0.042) 0.169 6.237 ( 0.000 -0.367 -0.209) 0.422 6.735 ( 0.000 0.128 2.417) 2.420 6.786 ( 0.000 0.018 1.455) 1.455 6.969 ( 0.000 0.024 0.456) 0.457 7.005 ( 0.000 -0.017 0.032) 0.036 7.089 ( 0.000 0.095 2.064) 2.066 7.140 ( 0.000 0.436 1.113) 1.195 7.545 ( 0.000 -0.196 0.719) 0.745 7.564 ( 0.000 0.173 0.913) 0.929 7.712 ( 0.000 -0.006 -0.379) 0.379 7.823 ( 0.000 0.106 -1.995) 1.997 ======================= Grid point 49 (24/48) ======================= q-point: ( 0.33 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.718 ( 4.957 1.284 0.036) 5.121 0.789 ( -0.288 0.917 -4.334) 4.440 0.837 ( 0.673 1.009 -1.179) 1.692 0.887 ( -0.307 1.825 1.825) 2.599 0.900 ( -2.806 -0.061 -1.525) 3.194 0.947 ( -1.485 -0.026 -3.125) 3.459 0.955 ( 0.200 -0.551 -1.513) 1.622 1.007 ( -1.143 0.198 -2.758) 2.992 1.048 ( 1.987 0.321 -0.832) 2.178 1.123 ( 4.612 1.348 1.257) 4.966 1.141 ( -2.112 -1.671 0.631) 2.766 1.220 ( -1.215 -0.088 -3.854) 4.042 1.333 ( -1.231 1.612 1.919) 2.792 1.362 ( -2.090 -1.114 0.788) 2.496 1.497 ( 0.066 0.890 -2.117) 2.297 1.506 ( 0.267 -0.117 -1.951) 1.973 1.606 ( 1.544 0.389 -1.781) 2.389 1.625 ( 0.790 -0.538 -2.035) 2.248 1.678 ( -0.350 -0.323 -2.970) 3.008 1.706 ( -2.008 -0.323 -1.988) 2.844 1.795 ( 4.639 0.660 1.617) 4.957 1.831 ( 7.263 -1.010 -0.531) 7.352 1.937 ( -6.776 0.849 1.002) 6.902 1.983 ( -4.864 -1.279 -1.672) 5.300 2.140 ( 0.520 0.278 -1.090) 1.239 2.149 ( 0.126 -0.206 -1.144) 1.169 2.253 ( 3.393 -0.121 0.965) 3.529 2.312 ( -1.554 -0.633 0.036) 1.678 2.609 ( 0.372 0.070 0.811) 0.895 2.633 ( -1.345 -0.169 2.705) 3.025 2.833 ( 2.141 -0.087 -3.243) 3.887 2.870 ( 0.056 -0.581 -0.655) 0.877 2.932 ( 0.603 -0.031 0.753) 0.965 2.991 ( -2.899 -0.253 1.250) 3.168 3.102 ( 0.936 -0.179 -3.477) 3.605 3.132 ( -1.781 -0.294 -3.470) 3.911 3.643 ( 0.597 0.092 2.420) 2.494 3.661 ( -0.840 -0.032 2.897) 3.017 3.803 ( 0.511 -0.105 -0.125) 0.537 3.821 ( -1.020 -0.209 0.226) 1.065 4.292 ( 5.204 0.078 0.129) 5.206 4.325 ( 3.391 -0.155 -0.427) 3.421 4.388 ( -2.208 0.465 0.308) 2.277 4.425 ( -4.814 -0.620 -0.203) 4.858 4.933 ( 1.979 -0.145 0.367) 2.018 4.976 ( -1.515 -0.053 -0.260) 1.538 5.131 ( 1.241 -0.044 0.413) 1.309 5.166 ( -1.563 0.114 -0.057) 1.568 6.225 ( 0.112 0.198 -0.102) 0.249 6.234 ( -0.179 -0.403 -0.080) 0.448 6.745 ( 0.833 0.161 2.079) 2.245 6.770 ( -1.090 -0.028 1.636) 1.966 6.998 ( 2.152 0.101 0.653) 2.251 7.031 ( 1.403 -0.025 -0.020) 1.404 7.067 ( -1.095 0.225 2.007) 2.297 7.108 ( -2.459 0.252 1.097) 2.704 7.551 ( 0.404 0.021 0.830) 0.924 7.562 ( -0.217 -0.034 0.983) 1.007 7.741 ( 2.309 0.027 -0.849) 2.460 7.797 ( -2.150 0.075 -1.637) 2.703 ======================= Grid point 66 (25/48) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 0.000 0.000 11.052) 11.052 0.601 ( 0.000 0.000 14.507) 14.507 0.734 ( 0.000 0.000 4.269) 4.269 0.849 ( 0.000 0.000 0.995) 0.995 0.914 ( 0.000 0.000 5.316) 5.316 0.961 ( 0.000 0.000 4.817) 4.817 1.003 ( 0.000 0.000 -0.117) 0.117 1.071 ( 0.000 0.000 -4.473) 4.473 1.083 ( 0.000 0.000 -7.756) 7.756 1.129 ( 0.000 0.000 0.102) 0.102 1.162 ( 0.000 0.000 11.545) 11.545 1.218 ( 0.000 0.000 8.928) 8.928 1.220 ( 0.000 0.000 -2.424) 2.424 1.293 ( 0.000 0.000 -4.217) 4.217 1.431 ( 0.000 0.000 2.916) 2.916 1.570 ( 0.000 0.000 3.535) 3.535 1.598 ( 0.000 0.000 -2.203) 2.203 1.648 ( 0.000 0.000 0.642) 0.642 1.681 ( 0.000 0.000 -0.088) 0.088 1.715 ( 0.000 0.000 -1.559) 1.559 1.805 ( 0.000 0.000 -0.891) 0.891 1.818 ( 0.000 0.000 -1.443) 1.443 2.020 ( 0.000 0.000 7.009) 7.009 2.109 ( 0.000 0.000 2.243) 2.243 2.186 ( 0.000 0.000 3.281) 3.281 2.212 ( 0.000 0.000 -2.299) 2.299 2.370 ( 0.000 0.000 2.589) 2.589 2.424 ( 0.000 0.000 -4.758) 4.758 2.559 ( 0.000 0.000 4.034) 4.034 2.730 ( 0.000 0.000 3.484) 3.484 2.874 ( 0.000 0.000 -6.948) 6.948 2.915 ( 0.000 0.000 2.209) 2.209 2.979 ( 0.000 0.000 -6.981) 6.981 3.021 ( 0.000 0.000 3.370) 3.370 3.119 ( 0.000 0.000 -6.588) 6.588 3.152 ( 0.000 0.000 -0.569) 0.569 3.672 ( 0.000 0.000 3.723) 3.723 3.769 ( 0.000 0.000 4.993) 4.993 3.784 ( 0.000 0.000 -1.418) 1.418 3.962 ( 0.000 0.000 -4.227) 4.227 4.216 ( 0.000 0.000 0.522) 0.522 4.246 ( 0.000 0.000 -0.980) 0.980 4.477 ( 0.000 0.000 0.536) 0.536 4.496 ( 0.000 0.000 -0.061) 0.061 4.976 ( 0.000 0.000 0.226) 0.226 4.984 ( 0.000 0.000 -0.603) 0.603 5.148 ( 0.000 0.000 1.241) 1.241 5.154 ( 0.000 0.000 0.733) 0.733 6.245 ( 0.000 0.000 0.942) 0.942 6.276 ( 0.000 0.000 -0.559) 0.559 6.721 ( 0.000 0.000 0.020) 0.020 6.744 ( 0.000 0.000 -1.056) 1.056 6.984 ( 0.000 0.000 0.041) 0.041 6.994 ( 0.000 0.000 -0.300) 0.300 7.024 ( 0.000 0.000 1.146) 1.146 7.069 ( 0.000 0.000 -0.828) 0.828 7.543 ( 0.000 0.000 2.778) 2.778 7.630 ( 0.000 0.000 0.301) 0.301 7.693 ( 0.000 0.000 -0.582) 0.582 7.761 ( 0.000 0.000 -2.190) 2.190 ======================= Grid point 67 (26/48) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.570 ( 0.369 0.000 10.098) 10.104 0.578 ( 1.765 0.000 8.676) 8.854 0.693 ( -2.625 0.000 5.433) 6.034 0.739 ( -6.394 0.000 7.451) 9.819 0.921 ( 2.121 0.000 -2.162) 3.029 0.963 ( -3.378 0.000 -2.215) 4.039 0.997 ( -1.172 0.000 -3.882) 4.055 1.037 ( -2.413 0.000 -3.740) 4.451 1.087 ( 3.068 0.000 -0.295) 3.082 1.125 ( -2.362 0.000 -3.665) 4.361 1.197 ( 3.430 0.000 4.345) 5.536 1.264 ( -0.707 0.000 8.315) 8.345 1.267 ( 5.570 0.000 9.738) 11.219 1.295 ( 0.901 0.000 0.869) 1.252 1.510 ( 3.590 0.000 1.975) 4.097 1.566 ( -1.311 0.000 2.852) 3.139 1.602 ( 1.789 0.000 -0.347) 1.822 1.643 ( -0.622 0.000 0.614) 0.874 1.675 ( -0.026 0.000 0.732) 0.733 1.709 ( -2.075 0.000 1.859) 2.786 1.815 ( 2.115 0.000 1.460) 2.570 1.912 ( 6.076 0.000 -2.924) 6.743 1.929 ( -3.320 0.000 3.847) 5.081 2.127 ( -7.222 0.000 -3.410) 7.987 2.166 ( 3.200 0.000 3.161) 4.498 2.206 ( 0.072 0.000 3.752) 3.753 2.347 ( -1.379 0.000 1.033) 1.723 2.353 ( -2.746 0.000 -2.300) 3.581 2.635 ( 4.100 0.000 2.655) 4.885 2.706 ( -2.090 0.000 3.218) 3.837 2.891 ( 0.982 0.000 -6.181) 6.258 2.906 ( -0.543 0.000 -1.179) 1.298 3.000 ( 1.255 0.000 -5.675) 5.812 3.016 ( -0.293 0.000 1.085) 1.124 3.104 ( -0.658 0.000 -4.464) 4.512 3.120 ( -1.981 0.000 -0.296) 2.003 3.694 ( 1.791 0.000 3.916) 4.306 3.741 ( -2.071 0.000 4.455) 4.913 3.813 ( 2.543 0.000 -1.280) 2.847 3.895 ( -4.336 0.000 -2.287) 4.902 4.291 ( 4.868 0.000 -0.050) 4.868 4.303 ( 3.834 0.000 -0.723) 3.902 4.440 ( -2.901 0.000 0.102) 2.903 4.447 ( -3.640 0.000 0.049) 3.640 4.984 ( 0.548 0.000 0.098) 0.556 4.989 ( 0.209 0.000 -0.373) 0.427 5.145 ( -0.128 0.000 1.104) 1.111 5.148 ( -0.387 0.000 0.826) 0.912 6.253 ( 0.664 0.000 0.624) 0.911 6.269 ( -0.589 0.000 -0.126) 0.602 6.724 ( 0.355 0.000 -0.297) 0.463 6.736 ( -0.590 0.000 -0.818) 1.009 6.999 ( 0.415 0.000 -0.059) 0.419 7.001 ( 0.907 0.000 -0.247) 0.940 7.020 ( 0.142 0.000 0.823) 0.835 7.049 ( -1.563 0.000 -0.504) 1.642 7.569 ( 2.002 0.000 2.494) 3.198 7.614 ( -1.588 0.000 1.535) 2.208 7.706 ( 1.339 0.000 -1.595) 2.083 7.742 ( -1.479 0.000 -2.116) 2.582 ======================= Grid point 69 (27/48) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 0.000 -1.152 11.166) 11.225 0.633 ( 0.000 3.137 13.285) 13.650 0.752 ( 0.000 1.767 4.028) 4.399 0.845 ( 0.000 -1.262 0.077) 1.264 0.895 ( 0.000 -1.668 4.464) 4.765 0.918 ( 0.000 -3.122 4.586) 5.548 0.992 ( 0.000 -1.160 0.516) 1.269 1.049 ( 0.000 -1.333 -4.466) 4.661 1.100 ( 0.000 0.792 -5.946) 5.998 1.101 ( 0.000 -2.008 0.793) 2.159 1.178 ( 0.000 2.577 10.262) 10.580 1.229 ( 0.000 0.779 -3.020) 3.119 1.258 ( 0.000 1.151 0.238) 1.175 1.321 ( 0.000 3.301 2.842) 4.356 1.425 ( 0.000 -0.588 2.293) 2.367 1.569 ( 0.000 -0.046 3.873) 3.873 1.587 ( 0.000 -0.972 -2.598) 2.774 1.650 ( 0.000 -2.604 0.888) 2.751 1.662 ( 0.000 1.165 0.114) 1.170 1.723 ( 0.000 0.300 -2.639) 2.656 1.784 ( 0.000 -1.617 -0.334) 1.651 1.824 ( 0.000 -0.046 -1.544) 1.545 2.025 ( 0.000 0.467 5.900) 5.918 2.104 ( 0.000 -0.448 2.158) 2.204 2.176 ( 0.000 -1.118 2.586) 2.817 2.208 ( 0.000 -0.387 -2.331) 2.363 2.350 ( 0.000 -1.723 1.947) 2.600 2.421 ( 0.000 -0.535 -3.222) 3.266 2.567 ( 0.000 0.787 3.643) 3.727 2.732 ( 0.000 0.227 3.606) 3.614 2.845 ( 0.000 -2.314 -5.068) 5.571 2.928 ( 0.000 0.720 0.638) 0.962 2.980 ( 0.000 0.022 -6.890) 6.890 3.013 ( 0.000 -0.765 3.175) 3.266 3.113 ( 0.000 -0.567 -6.323) 6.348 3.139 ( 0.000 -1.297 -0.628) 1.441 3.674 ( 0.000 0.203 3.641) 3.646 3.770 ( 0.000 -0.002 4.751) 4.751 3.784 ( 0.000 0.019 -1.417) 1.417 3.941 ( 0.000 -1.935 -3.057) 3.618 4.220 ( 0.000 0.462 0.427) 0.629 4.246 ( 0.000 -0.006 -0.853) 0.853 4.467 ( 0.000 -0.881 0.861) 1.232 4.499 ( 0.000 0.100 -0.438) 0.449 4.969 ( 0.000 -0.579 0.304) 0.654 4.986 ( 0.000 0.085 -0.686) 0.691 5.148 ( 0.000 -0.031 1.019) 1.019 5.156 ( 0.000 0.176 0.614) 0.639 6.241 ( 0.000 -0.305 0.889) 0.939 6.274 ( 0.000 -0.241 -0.544) 0.595 6.724 ( 0.000 0.376 0.295) 0.478 6.754 ( 0.000 0.855 -0.894) 1.237 6.982 ( 0.000 -0.215 0.052) 0.221 6.988 ( 0.000 -0.316 -0.248) 0.401 7.043 ( 0.000 1.636 1.038) 1.937 7.076 ( 0.000 0.684 -0.490) 0.842 7.546 ( 0.000 0.274 2.623) 2.638 7.626 ( 0.000 -0.435 0.393) 0.586 7.693 ( 0.000 0.076 -0.566) 0.571 7.761 ( 0.000 0.077 -2.256) 2.257 ======================= Grid point 70 (28/48) ======================= q-point: ( 0.33 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.570 ( 3.074 0.170 9.837) 10.307 0.616 ( -0.185 3.305 8.264) 8.902 0.710 ( -2.807 1.894 5.395) 6.370 0.730 ( -5.531 -0.909 7.955) 9.731 0.909 ( 1.018 -1.081 -2.568) 2.966 0.964 ( -1.219 -0.131 -1.705) 2.100 0.975 ( -2.012 -1.867 -4.428) 5.210 1.027 ( 1.488 -1.161 -0.450) 1.940 1.064 ( -1.401 -1.973 -2.627) 3.571 1.124 ( 0.292 -0.384 -1.577) 1.649 1.174 ( -0.484 -0.521 1.970) 2.094 1.254 ( 1.784 -0.778 2.050) 2.827 1.312 ( 3.368 1.767 4.447) 5.851 1.326 ( 0.891 3.707 8.373) 9.200 1.500 ( 3.352 -1.021 2.048) 4.059 1.559 ( -1.397 -0.651 2.194) 2.682 1.594 ( 1.566 -0.689 0.640) 1.827 1.648 ( -0.288 -0.094 0.358) 0.469 1.662 ( 0.306 -0.358 0.697) 0.841 1.719 ( -2.090 0.506 0.329) 2.176 1.807 ( 2.657 -0.707 1.802) 3.287 1.912 ( 8.532 -0.249 -4.019) 9.434 1.930 ( -5.917 0.224 4.633) 7.518 2.118 ( -6.808 -1.033 -3.283) 7.629 2.160 ( 2.649 -0.523 2.766) 3.866 2.200 ( 0.305 -0.601 3.164) 3.235 2.319 ( -1.882 -1.483 -0.072) 2.397 2.370 ( -1.979 0.482 -0.841) 2.204 2.624 ( 2.814 -0.845 2.523) 3.873 2.715 ( -1.192 0.631 3.498) 3.750 2.855 ( 0.425 -2.120 -5.158) 5.593 2.934 ( 0.374 1.191 -1.122) 1.679 2.987 ( 0.259 -0.996 -4.757) 4.867 3.013 ( 0.308 -0.389 -0.098) 0.506 3.097 ( -1.077 -0.837 -3.485) 3.742 3.111 ( -1.440 -0.806 -1.505) 2.233 3.695 ( 1.696 0.090 3.815) 4.176 3.741 ( -2.031 -0.016 4.236) 4.698 3.811 ( 2.269 -0.221 -1.187) 2.570 3.883 ( -3.761 -1.092 -1.817) 4.317 4.292 ( 4.507 0.091 0.053) 4.508 4.308 ( 4.378 0.378 -0.732) 4.455 4.428 ( -3.008 -0.888 0.527) 3.180 4.450 ( -3.691 0.047 -0.338) 3.707 4.976 ( 0.386 -0.632 0.189) 0.764 4.991 ( 0.248 -0.058 -0.458) 0.524 5.144 ( -0.212 -0.016 0.997) 1.020 5.151 ( -0.272 0.213 0.647) 0.733 6.248 ( 0.441 -0.463 0.620) 0.890 6.268 ( -0.372 -0.096 -0.167) 0.419 6.726 ( 0.190 0.313 0.008) 0.366 6.746 ( -0.443 0.884 -0.693) 1.208 6.990 ( 0.299 -0.189 0.005) 0.354 7.002 ( 1.247 -0.277 -0.400) 1.339 7.037 ( -0.348 1.509 0.855) 1.769 7.058 ( -1.296 0.754 -0.146) 1.507 7.569 ( 1.764 0.028 2.375) 2.959 7.613 ( -1.337 -0.201 1.505) 2.023 7.707 ( 1.289 0.073 -1.539) 2.009 7.744 ( -1.429 0.115 -2.127) 2.565 ======================= Grid point 72 (29/48) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 0.000 0.976 8.793) 8.847 0.711 ( 0.000 4.505 9.872) 10.851 0.783 ( 0.000 -3.982 4.839) 6.267 0.798 ( 0.000 2.945 4.037) 4.997 0.862 ( 0.000 -1.424 3.128) 3.437 0.877 ( 0.000 -1.700 -1.773) 2.456 0.964 ( 0.000 -1.663 0.920) 1.901 1.023 ( 0.000 -1.407 -3.451) 3.727 1.072 ( 0.000 -1.179 -0.752) 1.399 1.110 ( 0.000 0.265 -3.940) 3.949 1.212 ( 0.000 -0.339 0.115) 0.358 1.242 ( 0.000 0.359 -4.233) 4.248 1.283 ( 0.000 2.683 4.791) 5.491 1.391 ( 0.000 3.225 5.272) 6.180 1.412 ( 0.000 -0.676 0.902) 1.127 1.561 ( 0.000 -0.998 -0.171) 1.012 1.574 ( 0.000 0.042 0.820) 0.821 1.594 ( 0.000 -2.934 1.342) 3.226 1.686 ( 0.000 1.170 -0.795) 1.414 1.715 ( 0.000 -1.457 -4.758) 4.976 1.754 ( 0.000 -1.006 1.909) 2.158 1.813 ( 0.000 -0.931 -1.505) 1.770 2.037 ( 0.000 0.661 3.311) 3.376 2.092 ( 0.000 -0.734 1.841) 1.981 2.142 ( 0.000 -2.264 0.875) 2.427 2.195 ( 0.000 -1.012 -2.414) 2.617 2.315 ( 0.000 -1.813 2.412) 3.017 2.400 ( 0.000 -1.515 -1.793) 2.347 2.586 ( 0.000 1.072 2.653) 2.862 2.738 ( 0.000 0.373 4.020) 4.037 2.796 ( 0.000 -2.588 -4.371) 5.080 2.935 ( 0.000 0.045 0.853) 0.854 2.980 ( 0.000 0.065 -6.599) 6.599 2.992 ( 0.000 -1.284 2.583) 2.885 3.098 ( 0.000 -0.984 -4.959) 5.056 3.107 ( 0.000 -1.756 -1.552) 2.344 3.679 ( 0.000 0.316 3.433) 3.447 3.768 ( 0.000 -0.186 4.325) 4.329 3.785 ( 0.000 0.033 -1.399) 1.399 3.901 ( 0.000 -1.903 -1.437) 2.384 4.231 ( 0.000 0.597 0.187) 0.625 4.246 ( 0.000 -0.039 -0.550) 0.551 4.448 ( 0.000 -0.924 1.203) 1.517 4.497 ( 0.000 -0.250 -0.916) 0.949 4.956 ( 0.000 -0.701 0.550) 0.891 4.985 ( 0.000 -0.121 -0.823) 0.831 5.146 ( 0.000 -0.176 0.804) 0.823 5.160 ( 0.000 0.280 0.221) 0.357 6.234 ( 0.000 -0.417 0.750) 0.858 6.266 ( 0.000 -0.477 -0.517) 0.703 6.736 ( 0.000 0.886 0.973) 1.316 6.774 ( 0.000 1.136 -0.425) 1.213 6.978 ( 0.000 -0.182 0.135) 0.226 6.987 ( 0.000 0.181 -0.365) 0.408 7.078 ( 0.000 1.826 1.125) 2.144 7.094 ( 0.000 1.145 0.244) 1.171 7.553 ( 0.000 0.452 2.212) 2.258 7.614 ( 0.000 -0.731 0.625) 0.962 7.695 ( 0.000 0.148 -0.499) 0.521 7.763 ( 0.000 0.122 -2.423) 2.426 ======================= Grid point 73 (30/48) ======================= q-point: ( 0.33 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.577 ( 3.745 0.882 8.307) 9.155 0.680 ( -3.022 1.503 8.394) 9.047 0.721 ( -2.147 1.817 5.698) 6.354 0.769 ( -1.440 3.750 5.444) 6.765 0.883 ( 0.551 -1.481 -2.751) 3.173 0.931 ( 0.525 -2.452 -1.162) 2.764 0.949 ( 1.238 -1.381 -1.424) 2.339 1.007 ( 0.505 -0.733 -1.303) 1.578 1.024 ( -3.677 -1.667 -4.734) 6.222 1.111 ( -0.578 -0.822 0.948) 1.381 1.180 ( -1.468 0.549 -3.273) 3.629 1.235 ( 0.443 -1.137 -1.640) 2.044 1.347 ( 3.023 1.820 5.156) 6.248 1.393 ( 0.476 2.941 6.045) 6.739 1.470 ( 2.447 -1.953 2.165) 3.806 1.540 ( -0.870 -1.285 0.524) 1.638 1.581 ( 0.859 -0.507 1.785) 2.045 1.632 ( 2.092 -0.960 0.290) 2.320 1.672 ( -1.154 0.686 -0.417) 1.406 1.714 ( -1.557 -1.165 -2.304) 3.015 1.797 ( 3.900 -0.162 2.370) 4.566 1.898 ( 8.064 -1.108 -3.114) 8.715 1.937 ( -6.217 0.402 3.631) 7.211 2.085 ( -5.648 -2.384 -2.639) 6.674 2.147 ( 1.316 -0.846 1.667) 2.286 2.182 ( 0.242 -1.193 1.273) 1.761 2.298 ( -0.919 -0.655 1.003) 1.510 2.368 ( -1.560 -0.600 -0.794) 1.850 2.610 ( 1.177 -0.458 2.045) 2.403 2.719 ( -0.874 -0.405 2.936) 3.090 2.822 ( 1.313 -1.065 -4.136) 4.468 2.940 ( -0.492 -0.570 0.256) 0.795 2.970 ( 0.722 -0.792 -2.004) 2.272 3.003 ( 0.021 -0.426 -2.320) 2.359 3.073 ( -1.486 -1.433 -1.875) 2.789 3.093 ( -0.687 -1.041 -3.555) 3.767 3.697 ( 1.469 0.145 3.566) 3.860 3.740 ( -1.905 -0.114 3.819) 4.270 3.806 ( 1.713 -0.264 -1.017) 2.009 3.860 ( -2.720 -1.163 -1.107) 3.158 4.295 ( 4.264 0.154 0.231) 4.273 4.315 ( 4.929 0.321 -0.692) 4.988 4.410 ( -3.045 -0.885 0.902) 3.297 4.447 ( -3.964 -0.300 -0.715) 4.039 4.963 ( 0.393 -0.614 0.341) 0.804 4.986 ( 0.023 -0.383 -0.552) 0.672 5.144 ( -0.091 0.005 0.768) 0.774 5.155 ( -0.315 0.175 0.320) 0.482 6.238 ( 0.211 -0.551 0.591) 0.835 6.264 ( -0.167 -0.375 -0.270) 0.491 6.738 ( 0.127 0.863 0.690) 1.112 6.766 ( -0.428 1.094 -0.250) 1.201 6.994 ( 0.691 0.425 -0.066) 0.814 6.998 ( 1.026 -0.006 -0.277) 1.063 7.068 ( -0.575 1.415 0.969) 1.809 7.076 ( -1.220 1.177 0.495) 1.766 7.570 ( 1.161 0.045 2.075) 2.378 7.607 ( -0.718 -0.350 1.425) 1.634 7.709 ( 1.206 0.168 -1.389) 1.847 7.746 ( -1.331 0.167 -2.156) 2.540 ======================= Grid point 75 (31/48) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 3.935 3.120) 5.021 0.726 ( 0.000 -1.562 5.909) 6.112 0.791 ( 0.000 3.435 4.650) 5.781 0.837 ( 0.000 -2.325 -4.135) 4.744 0.848 ( 0.000 0.198 1.531) 1.543 0.863 ( 0.000 3.477 5.080) 6.155 0.931 ( 0.000 -1.662 0.667) 1.791 0.998 ( 0.000 -0.991 -2.663) 2.841 1.049 ( 0.000 -1.354 -1.812) 2.262 1.110 ( 0.000 -0.307 -1.997) 2.020 1.181 ( 0.000 -2.164 -3.563) 4.169 1.235 ( 0.000 -1.188 -5.289) 5.420 1.338 ( 0.000 2.151 5.402) 5.814 1.402 ( 0.000 -0.169 -0.233) 0.288 1.436 ( 0.000 1.084 3.095) 3.280 1.544 ( 0.000 -1.945 1.477) 2.443 1.544 ( 0.000 -0.615 -2.746) 2.814 1.581 ( 0.000 0.615 2.117) 2.204 1.669 ( 0.000 -2.742 -3.885) 4.755 1.703 ( 0.000 0.536 -1.595) 1.683 1.747 ( 0.000 -0.043 1.803) 1.803 1.792 ( 0.000 -1.085 -0.906) 1.413 2.046 ( 0.000 0.107 0.537) 0.548 2.077 ( 0.000 -0.816 1.253) 1.495 2.096 ( 0.000 -2.160 -0.473) 2.212 2.169 ( 0.000 -1.613 -2.427) 2.914 2.281 ( 0.000 -1.583 2.919) 3.321 2.366 ( 0.000 -1.837 -1.197) 2.193 2.605 ( 0.000 0.789 1.535) 1.726 2.746 ( 0.000 0.461 4.614) 4.637 2.749 ( 0.000 -2.139 -4.086) 4.612 2.929 ( 0.000 -0.698 2.077) 2.191 2.969 ( 0.000 -0.925 1.499) 1.762 2.982 ( 0.000 0.120 -6.156) 6.157 3.068 ( 0.000 -1.729 -1.007) 2.001 3.085 ( 0.000 -0.720 -5.104) 5.155 3.685 ( 0.000 0.293 3.188) 3.201 3.763 ( 0.000 -0.342 4.049) 4.064 3.785 ( 0.000 -0.002 -1.338) 1.338 3.871 ( 0.000 -1.239 -0.689) 1.417 4.238 ( 0.000 -0.079 0.088) 0.119 4.248 ( 0.000 0.402 -0.425) 0.585 4.434 ( 0.000 -0.560 1.293) 1.409 4.490 ( 0.000 -0.495 -1.166) 1.267 4.943 ( 0.000 -0.611 0.828) 1.029 4.982 ( 0.000 -0.176 -0.872) 0.890 5.141 ( 0.000 -0.259 0.786) 0.827 5.166 ( 0.000 0.308 -0.225) 0.381 6.227 ( 0.000 -0.314 0.547) 0.631 6.256 ( 0.000 -0.633 -0.476) 0.792 6.757 ( 0.000 1.151 1.730) 2.078 6.795 ( 0.000 0.991 0.262) 1.025 6.976 ( 0.000 0.014 0.314) 0.314 6.993 ( 0.000 0.397 -0.424) 0.580 7.107 ( 0.000 1.159 1.416) 1.830 7.122 ( 0.000 1.609 0.854) 1.821 7.562 ( 0.000 0.440 1.693) 1.749 7.599 ( 0.000 -0.760 0.893) 1.172 7.699 ( 0.000 0.191 -0.370) 0.417 7.766 ( 0.000 0.126 -2.627) 2.630 ======================= Grid point 76 (32/48) ======================= q-point: ( 0.33 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.614 ( 2.578 2.923 4.174) 5.711 0.688 ( -2.760 0.817 7.131) 7.690 0.778 ( -0.600 2.037 0.563) 2.196 0.841 ( 0.015 2.943 4.193) 5.123 0.861 ( 0.243 -0.112 -0.970) 1.006 0.889 ( 0.820 -1.684 0.373) 1.910 0.918 ( 1.542 -1.606 -2.002) 2.994 0.983 ( -2.559 -1.173 -2.421) 3.713 1.017 ( -1.016 0.335 -3.171) 3.347 1.094 ( -1.245 -0.859 -0.548) 1.609 1.179 ( 0.266 -0.734 -3.499) 3.585 1.214 ( -0.746 -0.938 -3.213) 3.429 1.377 ( 1.953 1.114 4.300) 4.852 1.428 ( 0.075 -1.063 2.699) 2.901 1.438 ( 1.137 0.444 1.565) 1.984 1.511 ( -0.723 -1.666 -0.867) 2.013 1.577 ( 0.531 0.109 1.464) 1.562 1.615 ( 2.828 -0.765 -0.116) 2.932 1.671 ( -0.980 -1.802 -1.975) 2.847 1.686 ( -0.982 -0.469 -2.361) 2.599 1.801 ( 4.165 0.445 1.974) 4.631 1.870 ( 6.424 -1.693 -1.988) 6.934 1.945 ( -5.668 0.398 2.459) 6.191 2.032 ( -4.713 -2.834 -1.871) 5.809 2.129 ( 0.520 -0.847 0.376) 1.063 2.157 ( -0.098 -1.339 -0.451) 1.416 2.290 ( 0.617 -0.339 1.589) 1.738 2.350 ( -1.013 -1.191 -0.630) 1.685 2.607 ( 0.135 0.120 1.183) 1.197 2.699 ( -1.295 -1.432 0.649) 2.037 2.813 ( 2.528 -0.066 -1.061) 2.743 2.922 ( -2.294 -1.181 0.212) 2.589 2.952 ( 1.990 -0.827 0.730) 2.276 2.999 ( -0.849 -0.172 -3.001) 3.123 3.047 ( -0.726 -1.164 -2.079) 2.491 3.073 ( -0.684 -0.922 -3.980) 4.142 3.700 ( 1.212 0.130 3.303) 3.521 3.737 ( -1.709 -0.188 3.551) 3.946 3.801 ( 1.252 -0.248 -0.939) 1.584 3.840 ( -1.988 -0.833 -0.745) 2.281 4.296 ( 4.309 0.018 0.374) 4.325 4.319 ( 4.976 0.084 -0.636) 5.017 4.396 ( -3.063 -0.462 0.996) 3.254 4.439 ( -4.116 -0.512 -0.887) 4.241 4.953 ( 0.604 -0.429 0.441) 0.862 4.978 ( -0.320 -0.421 -0.534) 0.752 5.144 ( 0.211 -0.052 0.602) 0.640 5.158 ( -0.546 0.151 0.026) 0.567 6.228 ( 0.081 -0.401 0.470) 0.623 6.254 ( -0.077 -0.591 -0.342) 0.687 6.758 ( 0.106 1.128 1.406) 1.805 6.786 ( -0.477 0.929 0.428) 1.128 6.998 ( 1.410 0.253 0.204) 1.447 7.009 ( 1.031 0.862 -0.326) 1.383 7.087 ( -1.298 0.770 1.458) 2.099 7.104 ( -1.160 1.379 0.861) 1.997 7.571 ( 0.519 0.067 1.724) 1.802 7.599 ( -0.077 -0.413 1.314) 1.380 7.713 ( 1.184 0.234 -1.196) 1.699 7.750 ( -1.266 0.153 -2.198) 2.541 ======================= Grid point 78 (33/48) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 4.093 -2.110) 4.605 0.719 ( 0.000 0.353 5.548) 5.559 0.799 ( 0.000 -0.979 -5.187) 5.278 0.842 ( 0.000 1.930 1.456) 2.417 0.867 ( 0.000 1.663 -0.448) 1.723 0.902 ( 0.000 -1.109 -0.535) 1.231 0.920 ( 0.000 1.843 1.406) 2.318 0.992 ( 0.000 0.523 0.079) 0.529 1.021 ( 0.000 -1.251 -1.537) 1.982 1.094 ( 0.000 -1.355 -0.389) 1.410 1.138 ( 0.000 -2.358 -3.968) 4.615 1.199 ( 0.000 -2.140 -4.375) 4.870 1.359 ( 0.000 0.199 3.149) 3.155 1.407 ( 0.000 0.555 -1.053) 1.190 1.420 ( 0.000 -2.319 -0.401) 2.354 1.531 ( 0.000 0.361 1.671) 1.709 1.540 ( 0.000 0.131 -4.117) 4.119 1.596 ( 0.000 0.931 1.559) 1.815 1.623 ( 0.000 -1.871 -3.234) 3.736 1.705 ( 0.000 -0.275 -1.919) 1.939 1.746 ( 0.000 -0.183 2.052) 2.060 1.777 ( 0.000 -0.366 0.135) 0.390 2.028 ( 0.000 -1.684 -0.854) 1.888 2.062 ( 0.000 -0.640 0.622) 0.892 2.075 ( 0.000 -0.050 -1.596) 1.597 2.137 ( 0.000 -1.615 -2.205) 2.733 2.254 ( 0.000 -1.149 2.693) 2.928 2.334 ( 0.000 -1.439 -1.027) 1.768 2.615 ( 0.000 0.271 0.791) 0.836 2.716 ( 0.000 -1.276 -4.074) 4.270 2.755 ( 0.000 0.427 5.123) 5.140 2.911 ( 0.000 -1.008 2.816) 2.991 2.960 ( 0.000 -0.134 1.050) 1.058 2.985 ( 0.000 0.131 -5.717) 5.719 3.039 ( 0.000 -1.191 -1.273) 1.744 3.075 ( 0.000 -0.324 -4.606) 4.618 3.690 ( 0.000 0.180 2.983) 2.988 3.756 ( 0.000 -0.306 3.890) 3.902 3.785 ( 0.000 -0.055 -1.244) 1.245 3.851 ( 0.000 -0.749 -0.413) 0.855 4.233 ( 0.000 -0.268 0.327) 0.423 4.256 ( 0.000 0.327 -0.713) 0.785 4.427 ( 0.000 -0.113 1.146) 1.152 4.479 ( 0.000 -0.526 -1.134) 1.250 4.933 ( 0.000 -0.410 1.096) 1.170 4.979 ( 0.000 -0.097 -0.917) 0.922 5.137 ( 0.000 -0.207 0.891) 0.915 5.172 ( 0.000 0.245 -0.581) 0.631 6.223 ( 0.000 -0.070 0.299) 0.307 6.243 ( 0.000 -0.639 -0.388) 0.748 6.778 ( 0.000 0.991 2.320) 2.522 6.811 ( 0.000 0.610 0.934) 1.115 6.978 ( 0.000 0.172 0.515) 0.543 7.000 ( 0.000 0.265 -0.360) 0.448 7.126 ( 0.000 0.821 1.945) 2.111 7.150 ( 0.000 1.134 0.987) 1.504 7.568 ( 0.000 0.127 1.323) 1.329 7.587 ( 0.000 -0.387 1.020) 1.091 7.702 ( 0.000 0.165 -0.221) 0.276 7.768 ( 0.000 0.096 -2.800) 2.801 ======================= Grid point 79 (34/48) ======================= q-point: ( 0.33 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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 ( 1.161 3.430 -0.136) 3.623 0.715 ( -0.810 1.289 2.947) 3.317 0.789 ( 0.297 0.594 -1.563) 1.698 0.858 ( -0.178 0.008 -1.592) 1.602 0.871 ( -1.173 -0.484 -0.288) 1.301 0.881 ( -1.641 0.083 -0.656) 1.769 0.907 ( 2.853 1.246 0.291) 3.127 0.976 ( -2.694 0.230 -1.210) 2.962 1.022 ( 1.133 -0.101 -1.366) 1.777 1.075 ( -1.545 -1.272 -2.647) 3.318 1.163 ( 1.650 -0.519 -2.472) 3.017 1.194 ( -0.405 -1.269 -2.590) 2.912 1.378 ( 1.204 -1.102 2.924) 3.349 1.407 ( -0.412 -0.498 1.015) 1.203 1.445 ( 1.004 0.034 -0.447) 1.100 1.481 ( -1.249 -1.230 -1.686) 2.432 1.583 ( 1.047 0.291 0.336) 1.137 1.606 ( 1.342 -0.059 0.109) 1.348 1.633 ( 0.703 -1.616 -2.787) 3.297 1.678 ( -2.113 -0.692 -1.559) 2.715 1.809 ( 3.980 0.335 0.974) 4.111 1.838 ( 4.943 -1.527 -1.179) 5.306 1.950 ( -5.288 0.129 1.378) 5.466 1.983 ( -3.903 -1.968 -1.215) 4.537 2.116 ( 0.338 -0.496 -0.800) 1.000 2.133 ( -0.012 -1.108 -1.360) 1.754 2.283 ( 1.788 -0.362 1.489) 2.355 2.327 ( -0.619 -1.062 -0.374) 1.285 2.613 ( -0.101 0.352 0.346) 0.504 2.672 ( -1.670 -1.226 -0.666) 2.176 2.813 ( 2.945 -0.023 1.036) 3.122 2.896 ( -2.255 -1.339 0.893) 2.771 2.944 ( 1.342 -0.033 0.659) 1.496 2.995 ( -1.873 -0.211 -1.866) 2.653 3.030 ( 0.718 -0.596 -2.939) 3.084 3.059 ( -0.971 -0.497 -3.821) 3.973 3.702 ( 1.003 0.064 3.111) 3.269 3.733 ( -1.522 -0.189 3.449) 3.775 3.796 ( 0.972 -0.208 -0.943) 1.370 3.827 ( -1.600 -0.530 -0.606) 1.791 4.296 ( 4.501 -0.029 0.382) 4.518 4.318 ( 4.565 -0.169 -0.597) 4.607 4.393 ( -2.975 0.058 0.822) 3.087 4.429 ( -4.107 -0.569 -0.750) 4.213 4.946 ( 0.922 -0.253 0.532) 1.095 4.971 ( -0.666 -0.247 -0.496) 0.866 5.142 ( 0.510 -0.059 0.559) 0.759 5.161 ( -0.808 0.120 -0.200) 0.841 6.223 ( 0.008 -0.119 0.260) 0.285 6.242 ( -0.052 -0.633 -0.326) 0.714 6.779 ( 0.105 0.983 1.926) 2.164 6.801 ( -0.552 0.539 1.099) 1.343 7.005 ( 1.790 0.468 0.558) 1.933 7.024 ( 1.608 0.587 -0.264) 1.732 7.101 ( -1.670 0.675 1.937) 2.644 7.125 ( -1.658 0.757 0.981) 2.070 7.572 ( 0.223 0.115 1.453) 1.475 7.592 ( 0.210 -0.388 1.195) 1.273 7.718 ( 1.232 0.209 -1.019) 1.612 7.752 ( -1.264 0.100 -2.245) 2.578 ======================= Grid point 81 (35/48) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 -0.081 -1.173) 1.176 0.727 ( 0.000 1.110 0.977) 1.478 0.803 ( 0.000 0.286 -1.979) 2.000 0.869 ( 0.000 0.844 0.726) 1.113 0.897 ( 0.000 0.747 -1.849) 1.994 0.899 ( 0.000 0.676 -6.042) 6.079 0.947 ( 0.000 1.750 -3.382) 3.808 0.996 ( 0.000 -1.031 -2.264) 2.488 1.013 ( 0.000 0.689 -0.839) 1.086 1.069 ( 0.000 -0.655 4.401) 4.449 1.087 ( 0.000 -2.592 -3.752) 4.560 1.166 ( 0.000 -0.993 -1.829) 2.081 1.356 ( 0.000 -0.210 1.753) 1.766 1.377 ( 0.000 -1.468 -0.126) 1.473 1.418 ( 0.000 0.376 -1.567) 1.612 1.539 ( 0.000 0.284 -0.033) 0.286 1.545 ( 0.000 0.233 -5.095) 5.100 1.599 ( 0.000 -0.614 -3.300) 3.357 1.613 ( 0.000 0.592 0.777) 0.977 1.697 ( 0.000 -0.415 -1.767) 1.816 1.741 ( 0.000 -0.213 2.490) 2.499 1.776 ( 0.000 0.108 0.781) 0.788 2.001 ( 0.000 -0.817 -0.809) 1.149 2.054 ( 0.000 -0.233 0.221) 0.321 2.078 ( 0.000 0.114 -2.584) 2.587 2.113 ( 0.000 -0.699 -1.882) 2.008 2.239 ( 0.000 -0.410 2.263) 2.300 2.314 ( 0.000 -0.555 -1.014) 1.156 2.617 ( 0.000 0.002 0.555) 0.555 2.700 ( 0.000 -0.386 -4.243) 4.260 2.761 ( 0.000 0.181 5.389) 5.392 2.896 ( 0.000 -0.413 2.838) 2.868 2.960 ( 0.000 0.042 1.283) 1.284 2.987 ( 0.000 0.058 -5.448) 5.448 3.023 ( 0.000 -0.423 -1.523) 1.581 3.071 ( 0.000 -0.070 -4.299) 4.300 3.692 ( 0.000 0.056 2.866) 2.867 3.752 ( 0.000 -0.121 3.795) 3.797 3.784 ( 0.000 -0.037 -1.172) 1.173 3.841 ( 0.000 -0.268 -0.299) 0.402 4.229 ( 0.000 -0.120 0.480) 0.495 4.260 ( 0.000 0.104 -0.936) 0.941 4.427 ( 0.000 0.052 0.935) 0.937 4.471 ( 0.000 -0.253 -0.971) 1.004 4.928 ( 0.000 -0.144 1.270) 1.278 4.978 ( 0.000 -0.024 -0.961) 0.961 5.134 ( 0.000 -0.075 0.994) 0.997 5.175 ( 0.000 0.094 -0.774) 0.780 6.224 ( 0.000 0.207 0.060) 0.215 6.232 ( 0.000 -0.468 -0.249) 0.530 6.792 ( 0.000 0.405 2.633) 2.664 6.818 ( 0.000 0.185 1.342) 1.355 6.981 ( 0.000 0.109 0.629) 0.638 7.003 ( 0.000 0.067 -0.243) 0.252 7.138 ( 0.000 0.320 2.252) 2.275 7.165 ( 0.000 0.388 0.995) 1.068 7.567 ( 0.000 -0.099 1.340) 1.343 7.585 ( 0.000 -0.002 0.856) 0.856 7.705 ( 0.000 0.065 -0.122) 0.138 7.769 ( 0.000 0.037 -2.896) 2.896 ======================= Grid point 82 (36/48) ======================= q-point: ( 0.33 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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| 0.718 ( 0.571 -0.050 -2.379) 2.447 0.727 ( -0.073 0.827 -0.091) 0.835 0.815 ( 1.457 0.682 -0.322) 1.641 0.850 ( -1.606 -0.526 -3.451) 3.843 0.880 ( -1.269 1.908 -0.666) 2.386 0.901 ( -1.752 1.559 -1.881) 3.006 0.934 ( 0.925 1.280 0.427) 1.636 0.970 ( -0.936 -1.136 -2.008) 2.490 1.001 ( 1.563 -1.956 -3.297) 4.140 1.054 ( -2.701 -0.464 -5.507) 6.151 1.163 ( 2.369 0.198 -0.468) 2.423 1.170 ( 1.880 -0.889 0.789) 2.225 1.357 ( 0.269 -0.729 1.304) 1.518 1.396 ( -0.422 -0.477 1.175) 1.336 1.449 ( 1.267 0.324 -1.539) 2.020 1.465 ( -1.470 -0.479 -1.776) 2.355 1.587 ( 1.449 0.166 -0.866) 1.696 1.607 ( 1.494 -0.413 -0.967) 1.827 1.616 ( -0.522 0.238 -1.212) 1.341 1.662 ( -2.498 -0.737 -1.467) 2.989 1.812 ( 3.406 0.024 0.016) 3.406 1.816 ( 3.894 -0.607 -0.693) 4.002 1.951 ( -4.201 0.016 0.227) 4.207 1.959 ( -3.799 -0.609 -0.250) 3.856 2.111 ( 0.410 -0.083 -1.514) 1.571 2.117 ( 0.123 -0.492 -1.722) 1.795 2.277 ( 2.373 -0.174 1.263) 2.694 2.312 ( -0.435 -0.414 -0.181) 0.627 2.618 ( 0.346 0.199 -0.021) 0.400 2.655 ( -2.224 -0.479 -1.238) 2.590 2.812 ( 2.924 -0.030 1.990) 3.537 2.876 ( -2.162 -0.579 0.986) 2.446 2.946 ( 0.855 0.096 0.746) 1.139 2.992 ( -2.351 -0.071 -1.127) 2.608 3.023 ( 1.554 -0.180 -3.498) 3.832 3.053 ( -1.158 -0.126 -3.632) 3.814 3.703 ( 0.889 0.014 3.006) 3.135 3.731 ( -1.425 -0.086 3.406) 3.693 3.793 ( 0.837 -0.086 -0.943) 1.264 3.820 ( -1.413 -0.190 -0.548) 1.527 4.296 ( 4.885 0.019 0.294) 4.893 4.314 ( 3.881 -0.151 -0.546) 3.922 4.396 ( -2.675 0.224 0.517) 2.733 4.419 ( -4.192 -0.362 -0.434) 4.230 4.943 ( 1.129 -0.087 0.605) 1.284 4.968 ( -0.861 -0.069 -0.484) 0.990 5.142 ( 0.683 -0.022 0.568) 0.889 5.162 ( -0.966 0.047 -0.321) 1.019 6.224 ( -0.023 0.202 0.020) 0.205 6.231 ( -0.054 -0.482 -0.210) 0.529 6.794 ( 0.191 0.437 2.170) 2.222 6.807 ( -0.688 0.120 1.520) 1.673 7.013 ( 2.246 0.283 0.764) 2.389 7.031 ( 1.715 0.117 -0.028) 1.720 7.112 ( -1.557 0.352 2.048) 2.597 7.133 ( -2.267 0.174 1.043) 2.502 7.575 ( 0.436 0.118 1.340) 1.415 7.585 ( -0.009 -0.221 1.091) 1.114 7.721 ( 1.290 0.084 -0.911) 1.581 7.753 ( -1.293 0.034 -2.281) 2.622 ======================= Grid point 99 (37/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 0.000 0.000 -7.811) 7.811 0.751 ( 0.000 0.000 7.811) 7.811 0.848 ( 0.000 0.000 -0.324) 0.324 0.848 ( 0.000 0.000 0.324) 0.324 0.898 ( 0.000 0.000 -4.911) 4.911 0.898 ( 0.000 0.000 4.911) 4.911 1.008 ( 0.000 0.000 -0.102) 0.102 1.008 ( 0.000 0.000 0.102) 0.102 1.112 ( 0.000 0.000 -6.232) 6.232 1.112 ( 0.000 0.000 6.232) 6.232 1.177 ( 0.000 0.000 -4.669) 4.669 1.177 ( 0.000 0.000 4.669) 4.669 1.344 ( 0.000 0.000 -1.553) 1.553 1.344 ( 0.000 0.000 1.553) 1.553 1.523 ( 0.000 0.000 -4.503) 4.503 1.523 ( 0.000 0.000 4.503) 4.503 1.636 ( 0.000 0.000 -1.994) 1.994 1.636 ( 0.000 0.000 1.994) 1.994 1.672 ( 0.000 0.000 -0.607) 0.607 1.672 ( 0.000 0.000 0.607) 0.607 1.800 ( 0.000 0.000 -0.525) 0.525 1.800 ( 0.000 0.000 0.525) 0.525 2.159 ( 0.000 0.000 -2.591) 2.591 2.159 ( 0.000 0.000 2.591) 2.591 2.167 ( 0.000 0.000 -5.645) 5.645 2.167 ( 0.000 0.000 5.645) 5.645 2.375 ( 0.000 0.000 -0.488) 0.488 2.375 ( 0.000 0.000 0.488) 0.488 2.694 ( 0.000 0.000 -8.714) 8.714 2.694 ( 0.000 0.000 8.714) 8.714 2.838 ( 0.000 0.000 -6.390) 6.390 2.838 ( 0.000 0.000 6.390) 6.390 2.987 ( 0.000 0.000 -4.373) 4.373 2.987 ( 0.000 0.000 4.373) 4.373 3.113 ( 0.000 0.000 -2.967) 2.967 3.113 ( 0.000 0.000 2.967) 2.967 3.740 ( 0.000 0.000 -2.761) 2.761 3.740 ( 0.000 0.000 2.761) 2.761 3.869 ( 0.000 0.000 -4.652) 4.652 3.869 ( 0.000 0.000 4.652) 4.652 4.228 ( 0.000 0.000 -0.725) 0.725 4.228 ( 0.000 0.000 0.725) 0.725 4.489 ( 0.000 0.000 -0.534) 0.534 4.489 ( 0.000 0.000 0.534) 0.534 4.978 ( 0.000 0.000 -0.066) 0.066 4.978 ( 0.000 0.000 0.066) 0.066 5.162 ( 0.000 0.000 -0.099) 0.099 5.162 ( 0.000 0.000 0.099) 0.099 6.262 ( 0.000 0.000 -0.747) 0.747 6.262 ( 0.000 0.000 0.747) 0.747 6.727 ( 0.000 0.000 -0.589) 0.589 6.727 ( 0.000 0.000 0.589) 0.589 6.988 ( 0.000 0.000 -0.254) 0.254 6.988 ( 0.000 0.000 0.254) 0.254 7.049 ( 0.000 0.000 -1.160) 1.160 7.049 ( 0.000 0.000 1.160) 1.160 7.602 ( 0.000 0.000 -2.595) 2.595 7.602 ( 0.000 0.000 2.595) 2.595 7.713 ( 0.000 0.000 -2.120) 2.120 7.713 ( 0.000 0.000 2.120) 2.120 ======================= Grid point 101 (38/48) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -2.143 0.000 -1.775) 2.782 0.713 ( -2.143 0.000 1.775) 2.782 0.813 ( -3.285 0.000 -1.428) 3.582 0.813 ( -3.285 0.000 1.428) 3.582 0.866 ( 1.766 0.000 -0.850) 1.960 0.866 ( 1.766 0.000 0.850) 1.960 0.963 ( -5.716 0.000 -3.449) 6.676 0.963 ( -5.716 0.000 3.449) 6.676 1.071 ( 2.062 0.000 -0.176) 2.070 1.071 ( 2.062 0.000 0.176) 2.070 1.274 ( 3.587 0.000 -2.899) 4.612 1.274 ( 3.587 0.000 2.899) 4.612 1.391 ( 0.030 0.000 -1.278) 1.278 1.391 ( 0.030 0.000 1.278) 1.278 1.562 ( 2.379 0.000 -1.871) 3.027 1.562 ( 2.379 0.000 1.871) 3.027 1.634 ( -0.194 0.000 -1.388) 1.402 1.634 ( -0.194 0.000 1.388) 1.402 1.702 ( 2.029 0.000 -2.111) 2.928 1.702 ( 2.029 0.000 2.111) 2.928 1.841 ( 5.633 0.000 -1.918) 5.950 1.841 ( 5.633 0.000 1.918) 5.950 2.037 ( -8.256 0.000 -5.043) 9.674 2.037 ( -8.256 0.000 5.043) 9.674 2.232 ( 2.705 0.000 -2.390) 3.609 2.232 ( 2.705 0.000 2.390) 3.609 2.330 ( -2.759 0.000 -1.405) 3.096 2.330 ( -2.759 0.000 1.405) 3.096 2.740 ( 3.275 0.000 -7.113) 7.831 2.740 ( 3.275 0.000 7.113) 7.831 2.811 ( -2.425 0.000 -6.332) 6.781 2.811 ( -2.425 0.000 6.332) 6.781 2.976 ( -0.544 0.000 -2.233) 2.298 2.976 ( -0.544 0.000 2.233) 2.298 3.104 ( -0.441 0.000 -1.420) 1.487 3.104 ( -0.441 0.000 1.420) 1.487 3.765 ( 2.026 0.000 -2.807) 3.462 3.765 ( 2.026 0.000 2.807) 3.462 3.831 ( -2.701 0.000 -3.649) 4.540 3.831 ( -2.701 0.000 3.649) 4.540 4.293 ( 4.304 0.000 -0.259) 4.311 4.293 ( 4.304 0.000 0.259) 4.311 4.444 ( -3.333 0.000 -0.263) 3.344 4.444 ( -3.333 0.000 0.263) 3.344 4.985 ( 0.400 0.000 -0.052) 0.404 4.985 ( 0.400 0.000 0.052) 0.404 5.157 ( -0.267 0.000 -0.055) 0.273 5.157 ( -0.267 0.000 0.055) 0.273 6.264 ( 0.076 0.000 -0.374) 0.382 6.264 ( 0.076 0.000 0.374) 0.382 6.724 ( -0.144 0.000 -0.288) 0.322 6.724 ( -0.144 0.000 0.288) 0.322 6.998 ( 0.719 0.000 -0.024) 0.719 6.998 ( 0.719 0.000 0.024) 0.719 7.037 ( -0.782 0.000 -0.722) 1.064 7.037 ( -0.782 0.000 0.722) 1.064 7.618 ( 1.012 0.000 -1.731) 2.006 7.618 ( 1.012 0.000 1.731) 2.006 7.700 ( -0.871 0.000 -1.493) 1.729 7.700 ( -0.871 0.000 1.493) 1.729 ======================= Grid point 105 (39/48) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 -1.226 -7.988) 8.081 0.738 ( 0.000 -1.226 7.988) 8.081 0.842 ( 0.000 -0.329 -6.389) 6.397 0.842 ( 0.000 -0.329 6.389) 6.397 0.919 ( 0.000 1.860 -9.213) 9.399 0.919 ( 0.000 1.860 9.213) 9.399 0.993 ( 0.000 -1.558 -1.514) 2.173 0.993 ( 0.000 -1.558 1.514) 2.173 1.108 ( 0.000 -0.457 -6.521) 6.537 1.108 ( 0.000 -0.457 6.521) 6.537 1.152 ( 0.000 -2.113 -5.070) 5.492 1.152 ( 0.000 -2.113 5.070) 5.492 1.373 ( 0.000 2.408 -3.563) 4.301 1.373 ( 0.000 2.408 3.563) 4.301 1.511 ( 0.000 -1.125 -4.492) 4.630 1.511 ( 0.000 -1.125 4.492) 4.630 1.640 ( 0.000 0.333 -2.387) 2.410 1.640 ( 0.000 0.333 2.387) 2.410 1.661 ( 0.000 -1.043 -1.496) 1.824 1.661 ( 0.000 -1.043 1.496) 1.824 1.795 ( 0.000 -0.495 -0.993) 1.110 1.795 ( 0.000 -0.495 0.993) 1.110 2.150 ( 0.000 -1.646 -4.979) 5.244 2.150 ( 0.000 -1.646 4.979) 5.244 2.155 ( 0.000 -0.478 -2.642) 2.685 2.155 ( 0.000 -0.478 2.642) 2.685 2.373 ( 0.000 -0.265 -1.845) 1.864 2.373 ( 0.000 -0.265 1.845) 1.864 2.690 ( 0.000 -0.475 -7.893) 7.907 2.690 ( 0.000 -0.475 7.893) 7.907 2.840 ( 0.000 0.192 -6.315) 6.318 2.840 ( 0.000 0.192 6.315) 6.318 2.985 ( 0.000 -0.132 -4.110) 4.112 2.985 ( 0.000 -0.132 4.110) 4.112 3.101 ( 0.000 -1.191 -2.810) 3.052 3.101 ( 0.000 -1.191 2.810) 3.052 3.741 ( 0.000 0.074 -2.714) 2.715 3.741 ( 0.000 0.074 2.714) 2.715 3.863 ( 0.000 -0.577 -4.205) 4.245 3.863 ( 0.000 -0.577 4.205) 4.245 4.231 ( 0.000 0.238 -0.609) 0.654 4.231 ( 0.000 0.238 0.609) 0.654 4.485 ( 0.000 -0.417 -0.831) 0.929 4.485 ( 0.000 -0.417 0.831) 0.929 4.976 ( 0.000 -0.246 -0.364) 0.440 4.976 ( 0.000 -0.246 0.364) 0.440 5.161 ( 0.000 -0.079 -0.190) 0.206 5.161 ( 0.000 -0.079 0.190) 0.206 6.259 ( 0.000 -0.295 -0.800) 0.852 6.259 ( 0.000 -0.295 0.800) 0.852 6.735 ( 0.000 0.866 -0.780) 1.166 6.735 ( 0.000 0.866 0.780) 1.166 6.984 ( 0.000 -0.262 -0.160) 0.307 6.984 ( 0.000 -0.262 0.160) 0.307 7.063 ( 0.000 1.325 -0.824) 1.561 7.063 ( 0.000 1.325 0.824) 1.561 7.601 ( 0.000 -0.062 -2.420) 2.420 7.601 ( 0.000 -0.062 2.420) 2.420 7.713 ( 0.000 -0.004 -2.120) 2.120 7.713 ( 0.000 -0.004 2.120) 2.120 ======================= Grid point 107 (40/48) ======================= q-point: ( 0.33 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -1.055 0.978 -1.994) 2.459 0.725 ( -1.055 0.978 1.994) 2.459 0.820 ( -1.131 0.388 -2.570) 2.834 0.820 ( -1.131 0.388 2.570) 2.834 0.872 ( -0.356 0.851 -5.871) 5.943 0.872 ( -0.356 0.851 5.871) 5.943 0.950 ( -5.692 -1.264 -3.741) 6.928 0.950 ( -5.692 -1.264 3.741) 6.928 1.061 ( 1.898 -0.969 -1.072) 2.385 1.061 ( 1.898 -0.969 1.072) 2.385 1.244 ( 2.772 -2.648 -2.945) 4.834 1.244 ( 2.772 -2.648 2.945) 4.834 1.405 ( 0.048 1.076 -2.308) 2.547 1.405 ( 0.048 1.076 2.308) 2.547 1.555 ( 2.525 -0.824 -1.878) 3.253 1.555 ( 2.525 -0.824 1.878) 3.253 1.634 ( -0.407 0.074 -1.731) 1.779 1.634 ( -0.407 0.074 1.731) 1.779 1.693 ( 1.853 -0.975 -2.487) 3.251 1.693 ( 1.853 -0.975 2.487) 3.251 1.841 ( 5.841 -0.003 -2.168) 6.230 1.841 ( 5.841 -0.003 2.168) 6.230 2.031 ( -7.887 -0.637 -4.733) 9.220 2.031 ( -7.887 -0.637 4.733) 9.220 2.216 ( 2.265 -1.496 -2.017) 3.382 2.216 ( 2.265 -1.496 2.017) 3.382 2.334 ( -2.285 0.299 -2.252) 3.222 2.334 ( -2.285 0.299 2.252) 3.222 2.719 ( 1.737 -1.718 -6.263) 6.723 2.719 ( 1.737 -1.718 6.263) 6.723 2.827 ( -0.968 1.198 -6.579) 6.757 2.827 ( -0.968 1.198 6.579) 6.757 2.974 ( -0.566 -0.133 -2.472) 2.540 2.974 ( -0.566 -0.133 2.472) 2.540 3.092 ( -0.441 -1.187 -1.352) 1.853 3.092 ( -0.441 -1.187 1.352) 1.853 3.764 ( 1.840 -0.120 -2.667) 3.242 3.764 ( 1.840 -0.120 2.667) 3.242 3.827 ( -2.496 -0.352 -3.319) 4.167 3.827 ( -2.496 -0.352 3.319) 4.167 4.296 ( 4.385 0.275 -0.376) 4.409 4.296 ( 4.385 0.275 0.376) 4.409 4.440 ( -3.386 -0.408 -0.583) 3.460 4.440 ( -3.386 -0.408 0.583) 3.460 4.982 ( 0.341 -0.346 -0.380) 0.617 4.982 ( 0.341 -0.346 0.380) 0.617 5.157 ( -0.240 -0.036 -0.168) 0.295 5.157 ( -0.240 -0.036 0.168) 0.295 6.261 ( 0.070 -0.306 -0.540) 0.624 6.261 ( 0.070 -0.306 0.540) 0.624 6.732 ( -0.154 0.845 -0.544) 1.017 6.732 ( -0.154 0.845 0.544) 1.017 6.994 ( 0.634 -0.225 -0.328) 0.748 6.994 ( 0.634 -0.225 0.328) 0.748 7.052 ( -0.694 1.295 -0.503) 1.553 7.052 ( -0.694 1.295 0.503) 1.553 7.616 ( 0.909 -0.191 -1.642) 1.887 7.616 ( 0.909 -0.191 1.642) 1.887 7.701 ( -0.760 0.142 -1.464) 1.655 7.701 ( -0.760 0.142 1.464) 1.655 ======================= Grid point 111 (41/48) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 -1.454 -7.593) 7.731 0.710 ( 0.000 -1.454 7.593) 7.731 0.840 ( 0.000 0.121 -4.541) 4.543 0.840 ( 0.000 0.121 4.541) 4.543 0.953 ( 0.000 -2.417 -3.575) 4.316 0.953 ( 0.000 -2.417 3.575) 4.316 0.959 ( 0.000 1.964 -7.078) 7.345 0.959 ( 0.000 1.964 7.078) 7.345 1.096 ( 0.000 -0.571 -6.582) 6.607 1.096 ( 0.000 -0.571 6.582) 6.607 1.108 ( 0.000 -2.299 -5.650) 6.100 1.108 ( 0.000 -2.299 5.650) 6.100 1.416 ( 0.000 1.619 -4.040) 4.353 1.416 ( 0.000 1.619 4.040) 4.353 1.485 ( 0.000 -1.418 -4.453) 4.673 1.485 ( 0.000 -1.418 4.453) 4.673 1.635 ( 0.000 -1.614 -2.926) 3.342 1.635 ( 0.000 -1.614 2.926) 3.342 1.646 ( 0.000 0.286 -3.037) 3.051 1.646 ( 0.000 0.286 3.037) 3.051 1.783 ( 0.000 -0.648 -1.247) 1.406 1.783 ( 0.000 -0.648 1.247) 1.406 2.111 ( 0.000 -2.200 -3.290) 3.958 2.111 ( 0.000 -2.200 3.290) 3.958 2.140 ( 0.000 -1.036 -2.651) 2.847 2.140 ( 0.000 -1.036 2.651) 2.847 2.361 ( 0.000 -1.046 -2.309) 2.535 2.361 ( 0.000 -1.046 2.309) 2.535 2.677 ( 0.000 -0.780 -5.941) 5.992 2.677 ( 0.000 -0.780 5.941) 5.992 2.846 ( 0.000 0.423 -6.106) 6.121 2.846 ( 0.000 0.423 6.106) 6.121 2.982 ( 0.000 -0.174 -3.504) 3.509 2.982 ( 0.000 -0.174 3.504) 3.509 3.070 ( 0.000 -1.890 -2.460) 3.103 3.070 ( 0.000 -1.890 2.460) 3.103 3.743 ( 0.000 0.124 -2.600) 2.603 3.743 ( 0.000 0.124 2.600) 2.603 3.850 ( 0.000 -0.770 -3.349) 3.437 3.850 ( 0.000 -0.770 3.349) 3.437 4.236 ( 0.000 0.291 -0.326) 0.437 4.236 ( 0.000 0.291 0.326) 0.437 4.474 ( 0.000 -0.629 -1.235) 1.387 4.474 ( 0.000 -0.629 1.235) 1.387 4.969 ( 0.000 -0.368 -0.712) 0.802 4.969 ( 0.000 -0.368 0.712) 0.802 5.159 ( 0.000 -0.111 -0.380) 0.395 5.159 ( 0.000 -0.111 0.380) 0.395 6.252 ( 0.000 -0.489 -0.860) 0.989 6.252 ( 0.000 -0.489 0.860) 0.989 6.758 ( 0.000 1.419 -1.012) 1.743 6.758 ( 0.000 1.419 1.012) 1.743 6.981 ( 0.000 0.005 -0.196) 0.196 6.981 ( 0.000 0.005 0.196) 0.196 7.094 ( 0.000 1.761 -0.348) 1.795 7.094 ( 0.000 1.761 0.348) 1.795 7.599 ( 0.000 -0.132 -1.926) 1.930 7.599 ( 0.000 -0.132 1.926) 1.930 7.713 ( 0.000 0.031 -2.080) 2.080 7.713 ( 0.000 0.031 2.080) 2.080 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.33 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 1.556 -0.203 -4.911) 5.155 0.735 ( 1.556 -0.203 4.911) 5.155 0.827 ( 0.122 0.495 -1.850) 1.919 0.827 ( 0.122 0.495 1.850) 1.919 0.898 ( -1.882 1.154 -3.362) 4.022 0.898 ( -1.882 1.154 3.362) 4.022 0.925 ( -5.444 -0.902 -3.352) 6.457 0.925 ( -5.444 -0.902 3.352) 6.457 1.040 ( 1.460 -0.824 -3.585) 3.958 1.040 ( 1.460 -0.824 3.585) 3.958 1.186 ( 1.489 -3.017 -2.529) 4.209 1.186 ( 1.489 -3.017 2.529) 4.209 1.423 ( 0.027 0.722 -2.595) 2.693 1.423 ( 0.027 0.722 2.595) 2.693 1.528 ( 2.029 -1.905 -2.079) 3.474 1.528 ( 2.029 -1.905 2.079) 3.474 1.635 ( -0.651 -0.069 -2.220) 2.315 1.635 ( -0.651 -0.069 2.220) 2.315 1.666 ( 1.619 -1.628 -2.239) 3.207 1.666 ( 1.619 -1.628 2.239) 3.207 1.840 ( 5.922 -0.127 -2.221) 6.326 1.840 ( 5.922 -0.127 2.221) 6.326 2.014 ( -6.853 -1.106 -3.687) 7.860 2.014 ( -6.853 -1.106 3.687) 7.860 2.181 ( 1.532 -2.007 -1.309) 2.844 2.181 ( 1.532 -2.007 1.309) 2.844 2.336 ( -1.403 -0.185 -2.263) 2.669 2.336 ( -1.403 -0.185 2.263) 2.669 2.684 ( 0.363 -1.758 -4.779) 5.105 2.684 ( 0.363 -1.758 4.779) 5.105 2.849 ( 0.132 0.982 -5.872) 5.955 2.849 ( 0.132 0.982 5.872) 5.955 2.971 ( -0.592 -0.162 -2.344) 2.423 2.971 ( -0.592 -0.162 2.344) 2.423 3.062 ( -0.411 -1.825 -1.214) 2.230 3.062 ( -0.411 -1.825 1.214) 2.230 3.761 ( 1.424 -0.131 -2.370) 2.768 3.761 ( 1.424 -0.131 2.370) 2.768 3.818 ( -2.053 -0.496 -2.671) 3.405 3.818 ( -2.053 -0.496 2.671) 3.405 4.302 ( 4.562 0.298 -0.502) 4.600 4.302 ( 4.562 0.298 0.502) 4.600 4.430 ( -3.514 -0.603 -0.951) 3.690 4.430 ( -3.514 -0.603 0.951) 3.690 4.973 ( 0.220 -0.480 -0.602) 0.801 4.973 ( 0.220 -0.480 0.602) 0.801 5.156 ( -0.187 -0.066 -0.276) 0.339 5.156 ( -0.187 -0.066 0.276) 0.339 6.253 ( 0.051 -0.513 -0.734) 0.897 6.253 ( 0.051 -0.513 0.734) 0.897 6.755 ( -0.185 1.376 -0.785) 1.595 6.755 ( -0.185 1.376 0.785) 1.595 6.994 ( 0.785 0.254 -0.103) 0.831 6.994 ( 0.785 0.254 0.103) 0.831 7.080 ( -0.828 1.544 -0.150) 1.759 7.080 ( -0.828 1.544 0.150) 1.759 7.611 ( 0.684 -0.310 -1.406) 1.594 7.611 ( 0.684 -0.310 1.406) 1.594 7.705 ( -0.513 0.235 -1.366) 1.478 7.705 ( -0.513 0.235 1.366) 1.478 ======================= Grid point 117 (43/48) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.000 -0.496 -6.102) 6.122 0.690 ( 0.000 -0.496 6.102) 6.122 0.846 ( 0.000 0.410 -1.951) 1.993 0.846 ( 0.000 0.410 1.951) 1.993 0.903 ( 0.000 -2.651 -5.287) 5.914 0.903 ( 0.000 -2.651 5.287) 5.914 0.981 ( 0.000 0.015 -1.153) 1.153 0.981 ( 0.000 0.015 1.153) 1.153 1.066 ( 0.000 -1.902 -5.190) 5.528 1.066 ( 0.000 -1.902 5.190) 5.528 1.096 ( 0.000 0.774 -4.736) 4.798 1.096 ( 0.000 0.774 4.736) 4.798 1.427 ( 0.000 -0.530 -2.956) 3.003 1.427 ( 0.000 -0.530 2.956) 3.003 1.460 ( 0.000 -1.029 -4.318) 4.439 1.460 ( 0.000 -1.029 4.318) 4.439 1.602 ( 0.000 -1.689 -2.988) 3.432 1.602 ( 0.000 -1.689 2.988) 3.432 1.650 ( 0.000 0.108 -3.357) 3.359 1.650 ( 0.000 0.108 3.357) 3.359 1.774 ( 0.000 -0.207 -0.918) 0.941 1.774 ( 0.000 -0.207 0.918) 0.941 2.069 ( 0.000 -1.950 -1.575) 2.507 2.069 ( 0.000 -1.950 1.575) 2.507 2.116 ( 0.000 -1.406 -2.420) 2.799 2.116 ( 0.000 -1.406 2.420) 2.799 2.334 ( 0.000 -1.603 -2.121) 2.658 2.334 ( 0.000 -1.603 2.121) 2.658 2.661 ( 0.000 -0.832 -3.888) 3.976 2.661 ( 0.000 -0.832 3.888) 3.976 2.856 ( 0.000 0.563 -5.829) 5.856 2.856 ( 0.000 0.563 5.829) 5.856 2.979 ( 0.000 -0.153 -2.768) 2.772 2.979 ( 0.000 -0.153 2.768) 2.772 3.033 ( 0.000 -1.789 -1.943) 2.641 3.033 ( 0.000 -1.789 1.943) 2.641 3.745 ( 0.000 0.107 -2.471) 2.473 3.745 ( 0.000 0.107 2.471) 2.473 3.835 ( 0.000 -0.693 -2.714) 2.801 3.835 ( 0.000 -0.693 2.714) 2.801 4.241 ( 0.000 0.158 -0.261) 0.305 4.241 ( 0.000 0.158 0.261) 0.305 4.462 ( 0.000 -0.568 -1.413) 1.523 4.462 ( 0.000 -0.568 1.413) 1.523 4.962 ( 0.000 -0.326 -0.983) 1.036 4.962 ( 0.000 -0.326 0.983) 1.036 5.157 ( 0.000 -0.083 -0.645) 0.651 5.157 ( 0.000 -0.083 0.645) 0.651 6.242 ( 0.000 -0.525 -0.793) 0.951 6.242 ( 0.000 -0.525 0.793) 0.951 6.787 ( 0.000 1.493 -1.021) 1.809 6.787 ( 0.000 1.493 1.021) 1.809 6.984 ( 0.000 0.260 -0.435) 0.507 6.984 ( 0.000 0.260 0.435) 0.507 7.128 ( 0.000 1.631 -0.401) 1.679 7.128 ( 0.000 1.631 0.401) 1.679 7.596 ( 0.000 -0.184 -1.249) 1.262 7.596 ( 0.000 -0.184 1.249) 1.262 7.715 ( 0.000 0.087 -1.954) 1.956 7.715 ( 0.000 0.087 1.954) 1.956 ======================= Grid point 119 (44/48) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 2.535 -0.497 -5.237) 5.839 0.725 ( 2.535 -0.497 5.237) 5.839 0.827 ( -1.288 -0.758 -3.348) 3.666 0.827 ( -1.288 -0.758 3.348) 3.666 0.899 ( -0.189 -0.651 -1.556) 1.697 0.899 ( -0.189 -0.651 1.556) 1.697 0.922 ( -4.060 0.236 -2.156) 4.603 0.922 ( -4.060 0.236 2.156) 4.603 1.038 ( 0.871 0.286 -4.648) 4.737 1.038 ( 0.871 0.286 4.648) 4.737 1.138 ( 0.427 -1.488 -2.016) 2.542 1.138 ( 0.427 -1.488 2.016) 2.542 1.431 ( 0.608 0.120 -1.916) 2.014 1.431 ( 0.608 0.120 1.916) 2.014 1.484 ( 0.719 -2.529 -2.343) 3.522 1.484 ( 0.719 -2.529 2.343) 3.522 1.621 ( 0.369 -1.451 -2.025) 2.518 1.621 ( 0.369 -1.451 2.025) 2.518 1.644 ( 0.300 -0.464 -2.151) 2.221 1.644 ( 0.300 -0.464 2.151) 2.221 1.834 ( 5.074 -0.515 -1.478) 5.310 1.834 ( 5.074 -0.515 1.478) 5.310 1.990 ( -5.426 -1.210 -2.026) 5.917 1.990 ( -5.426 -1.210 2.026) 5.917 2.142 ( 0.891 -1.908 -0.838) 2.266 2.142 ( 0.891 -1.908 0.838) 2.266 2.327 ( -0.395 -0.700 -1.645) 1.831 2.327 ( -0.395 -0.700 1.645) 1.831 2.654 ( -0.387 -1.325 -3.206) 3.490 2.654 ( -0.387 -1.325 3.206) 3.490 2.864 ( 0.451 0.609 -4.544) 4.607 2.864 ( 0.451 0.609 4.544) 4.607 2.968 ( -0.610 -0.175 -1.529) 1.655 2.968 ( -0.610 -0.175 1.529) 1.655 3.027 ( -0.292 -1.612 -1.038) 1.939 3.027 ( -0.292 -1.612 1.038) 1.939 3.759 ( 1.083 -0.059 -2.154) 2.411 3.759 ( 1.083 -0.059 2.154) 2.411 3.808 ( -1.706 -0.524 -2.220) 2.848 3.808 ( -1.706 -0.524 2.220) 2.848 4.306 ( 4.671 0.089 -0.566) 4.706 4.306 ( 4.671 0.089 0.566) 4.706 4.418 ( -3.602 -0.503 -1.079) 3.794 4.418 ( -3.602 -0.503 1.079) 3.794 4.965 ( 0.126 -0.388 -0.650) 0.767 4.965 ( 0.126 -0.388 0.650) 0.767 5.154 ( -0.149 -0.060 -0.375) 0.408 5.154 ( -0.149 -0.060 0.375) 0.408 6.242 ( 0.021 -0.558 -0.744) 0.930 6.242 ( 0.021 -0.558 0.744) 0.930 6.783 ( -0.236 1.427 -0.779) 1.643 6.783 ( -0.236 1.427 0.779) 1.643 7.003 ( 1.188 0.653 -0.288) 1.386 7.003 ( 1.188 0.653 0.288) 1.386 7.109 ( -1.183 1.308 -0.443) 1.819 7.109 ( -1.183 1.308 0.443) 1.819 7.605 ( 0.476 -0.324 -1.080) 1.224 7.605 ( 0.476 -0.324 1.080) 1.224 7.710 ( -0.279 0.252 -1.198) 1.256 7.710 ( -0.279 0.252 1.198) 1.256 ======================= Grid point 123 (45/48) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 0.000 0.556 -4.249) 4.285 0.692 ( 0.000 0.556 4.249) 4.285 0.853 ( 0.000 -2.295 -5.613) 6.064 0.853 ( 0.000 -2.295 5.613) 6.064 0.855 ( 0.000 0.548 -0.815) 0.982 0.855 ( 0.000 0.548 0.815) 0.982 0.963 ( 0.000 -1.490 -3.307) 3.627 0.963 ( 0.000 -1.490 3.307) 3.627 1.036 ( 0.000 -1.230 -3.969) 4.155 1.036 ( 0.000 -1.230 3.969) 4.155 1.121 ( 0.000 1.472 -3.257) 3.574 1.121 ( 0.000 1.472 3.257) 3.574 1.403 ( 0.000 -1.599 -1.238) 2.022 1.403 ( 0.000 -1.599 1.238) 2.022 1.447 ( 0.000 -0.409 -4.037) 4.057 1.447 ( 0.000 -0.409 4.037) 4.057 1.571 ( 0.000 -1.387 -1.968) 2.408 1.571 ( 0.000 -1.387 1.968) 2.408 1.651 ( 0.000 -0.025 -3.068) 3.068 1.651 ( 0.000 -0.025 3.068) 3.068 1.774 ( 0.000 0.112 -0.625) 0.635 1.774 ( 0.000 0.112 0.625) 0.635 2.038 ( 0.000 -1.285 -1.583) 2.039 2.038 ( 0.000 -1.285 1.583) 2.039 2.089 ( 0.000 -1.214 -1.987) 2.328 2.089 ( 0.000 -1.214 1.987) 2.328 2.304 ( 0.000 -1.429 -1.954) 2.421 2.304 ( 0.000 -1.429 1.954) 2.421 2.646 ( 0.000 -0.635 -2.441) 2.522 2.646 ( 0.000 -0.635 2.441) 2.522 2.866 ( 0.000 0.490 -5.571) 5.593 2.866 ( 0.000 0.490 5.571) 5.593 2.974 ( 0.000 -0.430 -2.589) 2.624 2.974 ( 0.000 -0.430 2.589) 2.624 3.007 ( 0.000 -0.792 -1.561) 1.750 3.007 ( 0.000 -0.792 1.561) 1.750 3.747 ( 0.000 0.045 -2.356) 2.357 3.747 ( 0.000 0.045 2.356) 2.357 3.823 ( 0.000 -0.503 -2.373) 2.426 3.823 ( 0.000 -0.503 2.373) 2.426 4.242 ( 0.000 0.010 -0.568) 0.568 4.242 ( 0.000 0.010 0.568) 0.568 4.453 ( 0.000 -0.342 -1.315) 1.359 4.453 ( 0.000 -0.342 1.315) 1.359 4.957 ( 0.000 -0.197 -1.170) 1.186 4.957 ( 0.000 -0.197 1.170) 1.186 5.156 ( 0.000 -0.031 -0.901) 0.902 5.156 ( 0.000 -0.031 0.901) 0.902 6.232 ( 0.000 -0.396 -0.560) 0.686 6.232 ( 0.000 -0.396 0.560) 0.686 6.813 ( 0.000 1.107 -0.829) 1.383 6.813 ( 0.000 1.107 0.829) 1.383 6.990 ( 0.000 0.298 -0.572) 0.645 6.990 ( 0.000 0.298 0.572) 0.645 7.155 ( 0.000 1.125 -0.601) 1.276 7.155 ( 0.000 1.125 0.601) 1.276 7.593 ( 0.000 -0.169 -0.676) 0.697 7.593 ( 0.000 -0.169 0.676) 0.697 7.717 ( 0.000 0.104 -1.781) 1.784 7.717 ( 0.000 0.104 1.781) 1.784 ======================= Grid point 125 (46/48) ======================= q-point: ( 0.33 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 1.636 -0.703 -3.308) 3.757 0.716 ( 1.636 -0.703 3.308) 3.757 0.814 ( -1.370 0.037 -3.048) 3.342 0.814 ( -1.370 0.037 3.048) 3.342 0.877 ( -0.353 -1.115 -0.444) 1.251 0.877 ( -0.353 -1.115 0.444) 1.251 0.932 ( -1.405 0.459 -1.939) 2.438 0.932 ( -1.405 0.459 1.939) 2.438 1.021 ( -0.071 -2.166 -1.771) 2.799 1.021 ( -0.071 -2.166 1.771) 2.799 1.143 ( 0.630 1.548 -1.912) 2.540 1.143 ( 0.630 1.548 1.912) 2.540 1.420 ( 0.798 -1.575 -0.465) 1.825 1.420 ( 0.798 -1.575 0.465) 1.825 1.445 ( 0.009 -0.857 -1.190) 1.466 1.445 ( 0.009 -0.857 1.190) 1.466 1.594 ( 1.330 -1.160 -0.999) 2.028 1.594 ( 1.330 -1.160 0.999) 2.028 1.638 ( -0.765 -0.221 -2.240) 2.378 1.638 ( -0.765 -0.221 2.240) 2.378 1.821 ( 3.482 -0.739 -0.476) 3.591 1.821 ( 3.482 -0.739 0.476) 3.591 1.969 ( -4.097 -0.927 -0.510) 4.232 1.969 ( -4.097 -0.927 0.510) 4.232 2.110 ( 0.554 -1.322 -0.493) 1.516 2.110 ( 0.554 -1.322 0.493) 1.516 2.312 ( 0.475 -0.759 -1.117) 1.431 2.312 ( 0.475 -0.759 1.117) 1.431 2.633 ( -0.720 -0.780 -1.842) 2.126 2.633 ( -0.720 -0.780 1.842) 2.126 2.872 ( 0.245 0.144 -3.345) 3.357 2.872 ( 0.245 0.144 3.345) 3.357 2.965 ( -0.450 -0.135 -1.025) 1.128 2.965 ( -0.450 -0.135 1.025) 1.128 3.004 ( -0.182 -0.777 -1.013) 1.290 3.004 ( -0.182 -0.777 1.014) 1.290 3.759 ( 0.946 -0.025 -2.106) 2.309 3.759 ( 0.946 -0.025 2.106) 2.309 3.799 ( -1.572 -0.432 -2.079) 2.641 3.799 ( -1.572 -0.432 2.079) 2.641 4.306 ( 4.583 -0.101 -0.552) 4.617 4.306 ( 4.583 -0.101 0.552) 4.617 4.411 ( -3.525 -0.255 -0.904) 3.648 4.411 ( -3.525 -0.255 0.904) 3.648 4.959 ( 0.087 -0.213 -0.633) 0.674 4.959 ( 0.087 -0.213 0.633) 0.674 5.153 ( -0.135 -0.027 -0.472) 0.492 5.153 ( -0.135 -0.027 0.472) 0.492 6.232 ( -0.014 -0.427 -0.545) 0.693 6.232 ( -0.014 -0.427 0.545) 0.693 6.807 ( -0.297 1.040 -0.573) 1.224 6.807 ( -0.297 1.040 0.573) 1.224 7.017 ( 1.714 0.676 -0.487) 1.906 7.017 ( 1.714 0.676 0.487) 1.906 7.130 ( -1.636 0.828 -0.609) 1.933 7.130 ( -1.636 0.828 0.609) 1.933 7.599 ( 0.352 -0.240 -0.702) 0.821 7.599 ( 0.352 -0.240 0.702) 0.821 7.714 ( -0.134 0.192 -1.000) 1.027 7.714 ( -0.134 0.192 1.000) 1.027 ======================= Grid point 129 (47/48) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 0.460 -2.859) 2.896 0.704 ( 0.000 0.460 2.859) 2.896 0.820 ( 0.000 -0.961 -2.790) 2.951 0.820 ( 0.000 -0.961 2.790) 2.951 0.866 ( 0.000 0.423 -0.509) 0.662 0.866 ( 0.000 0.423 0.509) 0.662 0.936 ( 0.000 -0.942 -1.859) 2.084 0.936 ( 0.000 -0.942 1.859) 2.084 1.019 ( 0.000 -0.440 -2.084) 2.129 1.019 ( 0.000 -0.440 2.084) 2.129 1.143 ( 0.000 0.605 -1.822) 1.919 1.143 ( 0.000 0.605 1.822) 1.919 1.377 ( 0.000 -0.809 -0.253) 0.848 1.377 ( 0.000 -0.809 0.253) 0.848 1.443 ( 0.000 -0.048 -3.748) 3.749 1.443 ( 0.000 -0.048 3.748) 3.749 1.552 ( 0.000 -0.550 -1.296) 1.408 1.552 ( 0.000 -0.550 1.296) 1.408 1.650 ( 0.000 -0.034 -2.463) 2.463 1.650 ( 0.000 -0.034 2.463) 2.463 1.776 ( 0.000 0.060 -0.861) 0.863 1.776 ( 0.000 0.060 0.861) 0.863 2.021 ( 0.000 -0.438 -2.379) 2.419 2.021 ( 0.000 -0.438 2.379) 2.419 2.072 ( 0.000 -0.472 -1.627) 1.694 2.072 ( 0.000 -0.472 1.627) 1.694 2.283 ( 0.000 -0.573 -1.885) 1.970 2.283 ( 0.000 -0.573 1.885) 1.970 2.638 ( 0.000 -0.239 -1.765) 1.781 2.638 ( 0.000 -0.239 1.765) 1.781 2.873 ( 0.000 0.195 -5.413) 5.416 2.873 ( 0.000 0.195 5.413) 5.416 2.965 ( 0.000 -0.316 -3.476) 3.491 2.965 ( 0.000 -0.316 3.476) 3.491 3.000 ( 0.000 -0.075 -2.470) 2.471 3.000 ( 0.000 -0.075 2.470) 2.471 3.747 ( 0.000 0.005 -2.285) 2.285 3.747 ( 0.000 0.005 2.285) 2.285 3.816 ( 0.000 -0.191 -2.219) 2.227 3.816 ( 0.000 -0.191 2.219) 2.227 4.242 ( 0.000 -0.020 -0.771) 0.771 4.242 ( 0.000 -0.020 0.771) 0.771 4.449 ( 0.000 -0.106 -1.113) 1.118 4.449 ( 0.000 -0.106 1.113) 1.118 4.955 ( 0.000 -0.062 -1.272) 1.273 4.955 ( 0.000 -0.062 1.272) 1.273 5.156 ( 0.000 -0.004 -1.052) 1.052 5.156 ( 0.000 -0.004 1.052) 1.052 6.227 ( 0.000 -0.147 -0.203) 0.250 6.227 ( 0.000 -0.147 0.203) 0.250 6.828 ( 0.000 0.406 -0.610) 0.732 6.828 ( 0.000 0.406 0.610) 0.732 6.994 ( 0.000 0.127 -0.572) 0.586 6.994 ( 0.000 0.127 0.572) 0.586 7.170 ( 0.000 0.399 -0.647) 0.760 7.170 ( 0.000 0.399 0.647) 0.760 7.590 ( 0.000 -0.069 -0.512) 0.516 7.590 ( 0.000 -0.069 0.512) 0.516 7.718 ( 0.000 0.047 -1.660) 1.661 7.718 ( 0.000 0.047 1.660) 1.661 ======================= Grid point 131 (48/48) ======================= q-point: ( 0.33 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -0.299 -0.729 -1.870) 2.029 0.698 ( -0.299 -0.729 1.870) 2.029 0.824 ( 0.761 0.314 -1.101) 1.375 0.824 ( 0.761 0.314 1.101) 1.375 0.879 ( -0.306 1.682 -0.427) 1.762 0.879 ( -0.306 1.682 0.427) 1.762 0.928 ( 0.385 -1.307 -1.054) 1.722 0.928 ( 0.385 -1.307 1.054) 1.722 0.975 ( -2.480 -1.646 -1.787) 3.472 0.975 ( -2.480 -1.646 1.787) 3.472 1.172 ( 1.522 0.975 -0.586) 1.900 1.172 ( 1.522 0.975 0.586) 1.900 1.392 ( -0.389 -0.902 -1.607) 1.883 1.392 ( -0.389 -0.902 1.607) 1.883 1.439 ( 0.785 -0.098 -0.378) 0.877 1.439 ( 0.785 -0.098 0.378) 0.877 1.578 ( 1.774 -0.439 -0.505) 1.896 1.578 ( 1.774 -0.438 0.505) 1.896 1.635 ( -1.136 -0.072 -1.385) 1.793 1.635 ( -1.136 -0.072 1.386) 1.793 1.809 ( 2.240 -0.360 -0.077) 2.270 1.809 ( 2.240 -0.360 0.077) 2.270 1.956 ( -3.354 -0.349 -0.286) 3.384 1.956 ( -3.354 -0.349 0.286) 3.384 2.093 ( 0.472 -0.458 -0.182) 0.682 2.093 ( 0.472 -0.458 0.182) 0.682 2.301 ( 0.965 -0.323 -0.888) 1.350 2.301 ( 0.965 -0.323 0.888) 1.350 2.623 ( -0.806 -0.251 -0.925) 1.252 2.623 ( -0.806 -0.251 0.925) 1.252 2.872 ( -0.155 -0.063 -2.363) 2.369 2.872 ( -0.155 -0.063 2.363) 2.369 2.964 ( 0.010 -0.015 -1.064) 1.064 2.964 ( 0.010 -0.015 1.064) 1.064 2.995 ( -0.301 -0.168 -1.500) 1.539 2.995 ( -0.301 -0.168 1.500) 1.539 3.758 ( 0.917 -0.016 -2.133) 2.322 3.758 ( 0.917 -0.016 2.133) 2.322 3.793 ( -1.544 -0.168 -2.086) 2.600 3.793 ( -1.544 -0.168 2.086) 2.600 4.304 ( 4.431 -0.073 -0.450) 4.455 4.304 ( 4.431 -0.073 0.450) 4.455 4.408 ( -3.391 -0.066 -0.570) 3.439 4.408 ( -3.391 -0.066 0.570) 3.439 4.956 ( 0.080 -0.063 -0.630) 0.638 4.956 ( 0.080 -0.063 0.630) 0.638 5.153 ( -0.134 -0.004 -0.530) 0.547 5.153 ( -0.134 -0.004 0.530) 0.547 6.226 ( -0.038 -0.160 -0.199) 0.258 6.226 ( -0.038 -0.160 0.199) 0.258 6.821 ( -0.339 0.377 -0.315) 0.596 6.821 ( -0.339 0.377 0.315) 0.596 7.027 ( 2.107 0.285 -0.436) 2.170 7.027 ( 2.107 0.285 0.436) 2.170 7.140 ( -1.975 0.277 -0.517) 2.060 7.140 ( -1.975 0.277 0.517) 2.060 7.596 ( 0.304 -0.088 -0.326) 0.454 7.596 ( 0.304 -0.088 0.326) 0.454 7.717 ( -0.074 0.072 -0.857) 0.863 7.717 ( -0.074 0.072 0.857) 0.863 =================== 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 3/11880 10.0 9.867 12.858 19.364 0.000 0.000 -0.000 3/11880 20.0 3.185 3.253 5.877 0.000 0.000 -0.000 3/11880 30.0 1.878 1.753 3.348 0.000 0.000 -0.000 3/11880 40.0 1.346 1.194 2.337 0.000 0.000 -0.000 3/11880 50.0 1.054 0.906 1.799 0.000 0.000 -0.000 3/11880 60.0 0.869 0.731 1.465 0.000 0.000 -0.000 3/11880 70.0 0.740 0.614 1.237 0.000 0.000 -0.000 3/11880 80.0 0.646 0.530 1.072 0.000 0.000 -0.000 3/11880 90.0 0.574 0.467 0.947 0.000 0.000 -0.000 3/11880 100.0 0.516 0.417 0.849 0.000 0.000 -0.000 3/11880 110.0 0.469 0.377 0.769 0.000 0.000 -0.000 3/11880 120.0 0.431 0.345 0.703 0.000 0.000 -0.000 3/11880 130.0 0.398 0.317 0.648 0.000 0.000 -0.000 3/11880 140.0 0.370 0.294 0.601 0.000 0.000 -0.000 3/11880 150.0 0.346 0.274 0.561 0.000 0.000 -0.000 3/11880 160.0 0.325 0.256 0.526 0.000 0.000 -0.000 3/11880 170.0 0.306 0.241 0.495 0.000 0.000 -0.000 3/11880 180.0 0.290 0.227 0.467 0.000 0.000 -0.000 3/11880 190.0 0.275 0.215 0.443 0.000 0.000 -0.000 3/11880 200.0 0.261 0.204 0.421 0.000 0.000 -0.000 3/11880 210.0 0.249 0.195 0.401 0.000 0.000 -0.000 3/11880 220.0 0.238 0.186 0.382 0.000 0.000 -0.000 3/11880 230.0 0.228 0.178 0.366 0.000 0.000 -0.000 3/11880 240.0 0.219 0.170 0.351 0.000 0.000 -0.000 3/11880 250.0 0.210 0.163 0.337 0.000 0.000 -0.000 3/11880 260.0 0.202 0.157 0.324 0.000 0.000 -0.000 3/11880 270.0 0.195 0.151 0.312 0.000 0.000 -0.000 3/11880 280.0 0.188 0.146 0.301 0.000 0.000 -0.000 3/11880 290.0 0.182 0.141 0.291 0.000 0.000 -0.000 3/11880 300.0 0.176 0.136 0.281 0.000 0.000 -0.000 3/11880 310.0 0.171 0.132 0.272 0.000 0.000 -0.000 3/11880 320.0 0.165 0.128 0.264 0.000 0.000 -0.000 3/11880 330.0 0.161 0.124 0.256 0.000 0.000 -0.000 3/11880 340.0 0.156 0.120 0.249 0.000 0.000 -0.000 3/11880 350.0 0.152 0.117 0.241 0.000 0.000 -0.000 3/11880 360.0 0.148 0.113 0.235 0.000 0.000 -0.000 3/11880 370.0 0.144 0.110 0.229 0.000 0.000 -0.000 3/11880 380.0 0.140 0.107 0.223 0.000 0.000 -0.000 3/11880 390.0 0.136 0.105 0.217 0.000 0.000 -0.000 3/11880 400.0 0.133 0.102 0.212 0.000 0.000 -0.000 3/11880 410.0 0.130 0.100 0.207 0.000 0.000 -0.000 3/11880 420.0 0.127 0.097 0.202 0.000 0.000 -0.000 3/11880 430.0 0.124 0.095 0.197 0.000 0.000 -0.000 3/11880 440.0 0.121 0.093 0.193 0.000 0.000 -0.000 3/11880 450.0 0.119 0.091 0.188 0.000 0.000 -0.000 3/11880 460.0 0.116 0.089 0.184 0.000 0.000 -0.000 3/11880 470.0 0.114 0.087 0.181 0.000 0.000 -0.000 3/11880 480.0 0.112 0.085 0.177 0.000 0.000 -0.000 3/11880 490.0 0.109 0.083 0.173 0.000 0.000 -0.000 3/11880 500.0 0.107 0.082 0.170 0.000 0.000 -0.000 3/11880 510.0 0.105 0.080 0.167 0.000 0.000 -0.000 3/11880 520.0 0.103 0.079 0.163 0.000 0.000 -0.000 3/11880 530.0 0.101 0.077 0.160 0.000 0.000 -0.000 3/11880 540.0 0.099 0.076 0.157 0.000 0.000 -0.000 3/11880 550.0 0.098 0.074 0.155 0.000 0.000 -0.000 3/11880 560.0 0.096 0.073 0.152 0.000 0.000 -0.000 3/11880 570.0 0.094 0.072 0.149 0.000 0.000 -0.000 3/11880 580.0 0.093 0.070 0.147 0.000 0.000 -0.000 3/11880 590.0 0.091 0.069 0.144 0.000 0.000 -0.000 3/11880 600.0 0.090 0.068 0.142 0.000 0.000 -0.000 3/11880 610.0 0.088 0.067 0.140 0.000 0.000 -0.000 3/11880 620.0 0.087 0.066 0.137 0.000 0.000 -0.000 3/11880 630.0 0.086 0.065 0.135 0.000 0.000 -0.000 3/11880 640.0 0.084 0.064 0.133 0.000 0.000 -0.000 3/11880 650.0 0.083 0.063 0.131 0.000 0.000 -0.000 3/11880 660.0 0.082 0.062 0.129 0.000 0.000 -0.000 3/11880 670.0 0.081 0.061 0.127 0.000 0.000 -0.000 3/11880 680.0 0.079 0.060 0.125 0.000 0.000 -0.000 3/11880 690.0 0.078 0.059 0.124 0.000 0.000 -0.000 3/11880 700.0 0.077 0.058 0.122 0.000 0.000 -0.000 3/11880 710.0 0.076 0.058 0.120 0.000 0.000 -0.000 3/11880 720.0 0.075 0.057 0.119 0.000 0.000 -0.000 3/11880 730.0 0.074 0.056 0.117 0.000 0.000 -0.000 3/11880 740.0 0.073 0.055 0.115 0.000 0.000 -0.000 3/11880 750.0 0.072 0.055 0.114 0.000 0.000 -0.000 3/11880 760.0 0.071 0.054 0.112 0.000 0.000 -0.000 3/11880 770.0 0.070 0.053 0.111 0.000 0.000 -0.000 3/11880 780.0 0.070 0.052 0.110 0.000 0.000 -0.000 3/11880 790.0 0.069 0.052 0.108 0.000 0.000 -0.000 3/11880 800.0 0.068 0.051 0.107 0.000 0.000 -0.000 3/11880 810.0 0.067 0.051 0.106 0.000 0.000 -0.000 3/11880 820.0 0.066 0.050 0.104 0.000 0.000 -0.000 3/11880 830.0 0.065 0.049 0.103 0.000 0.000 -0.000 3/11880 840.0 0.065 0.049 0.102 0.000 0.000 -0.000 3/11880 850.0 0.064 0.048 0.101 0.000 0.000 -0.000 3/11880 860.0 0.063 0.048 0.100 0.000 0.000 -0.000 3/11880 870.0 0.063 0.047 0.098 0.000 0.000 -0.000 3/11880 880.0 0.062 0.047 0.097 0.000 0.000 -0.000 3/11880 890.0 0.061 0.046 0.096 0.000 0.000 -0.000 3/11880 900.0 0.060 0.045 0.095 0.000 0.000 -0.000 3/11880 910.0 0.060 0.045 0.094 0.000 0.000 -0.000 3/11880 920.0 0.059 0.045 0.093 0.000 0.000 -0.000 3/11880 930.0 0.059 0.044 0.092 0.000 0.000 -0.000 3/11880 940.0 0.058 0.044 0.091 0.000 0.000 -0.000 3/11880 950.0 0.057 0.043 0.090 0.000 0.000 -0.000 3/11880 960.0 0.057 0.043 0.089 0.000 0.000 -0.000 3/11880 970.0 0.056 0.042 0.088 0.000 0.000 -0.000 3/11880 980.0 0.056 0.042 0.088 0.000 0.000 -0.000 3/11880 990.0 0.055 0.041 0.087 0.000 0.000 -0.000 3/11880 1000.0 0.055 0.041 0.086 0.000 0.000 -0.000 3/11880 Thermal conductivity related properties were written into "kappa-m3116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:28:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|