----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:07:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.600761590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.384157219999999 2.808898629999999 c 0.000000000000000 -9.384157219999999 2.808898629999999 Atomic positions (fractional): *1 K 0.25000000000000 0.07596111398662 0.44333699730337 39.098 2 K 0.75000000000000 0.44333699730337 0.07596111398662 39.098 *3 Cu 0.75000000000000 0.89306706020196 0.10795012942232 63.546 4 Cu 0.25000000000000 0.10795012942232 0.89306706020196 63.546 *5 Cu 0.50000000000000 0.51700540248997 0.51700540248997 63.546 6 Cu 0.00000000000000 0.51700540248997 0.51700540248997 63.546 *7 Se 0.75000000000000 0.24772818007069 0.25261867175635 78.960 8 Se 0.25000000000000 0.25261867175635 0.24772818007069 78.960 *9 Se 0.75000000000000 0.03583005417621 0.46186138757623 78.960 10 Se 0.25000000000000 0.46186138757623 0.03583005417621 78.960 *11 Se 0.99045067183819 0.85905126741305 0.64366304474397 78.960 12 Se 0.00954932816181 0.64366304474397 0.85905126741305 78.960 13 Se 0.50954932816181 0.85905126741305 0.64366304474397 78.960 14 Se 0.49045067183819 0.64366304474397 0.85905126741305 78.960 *15 Ta 0.75000000000000 0.39114792335184 0.61025905286049 180.948 16 Ta 0.25000000000000 0.61025905286049 0.39114792335184 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.600761590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.768314439999997 0.000000000000000 c 0.000000000000000 0.000000000000000 5.617797259999999 Atomic positions (fractional): *1 K 0.25000000000000 0.81631205834163 0.25964905564500 39.098 > 1 2 K 0.75000000000000 0.68368794165837 0.75964905564500 39.098 > 2 3 K 0.25000000000000 0.31631205834163 0.75964905564500 39.098 > 1 4 K 0.75000000000000 0.18368794165837 0.25964905564500 39.098 > 2 *5 Cu 0.75000000000000 0.89255846538982 0.00050859481214 63.546 > 3 6 Cu 0.25000000000000 0.60744153461018 0.50050859481214 63.546 > 4 *7 Cu 0.50000000000000 0.00000000000000 0.51700540248997 63.546 > 5 8 Cu 0.00000000000000 0.00000000000000 0.51700540248997 63.546 > 6 9 Cu 0.75000000000000 0.39255846538982 0.50050859481214 63.546 > 3 10 Cu 0.25000000000000 0.10744153461018 0.00050859481214 63.546 > 4 11 Cu 0.50000000000000 0.50000000000000 0.01700540248997 63.546 > 5 12 Cu 0.00000000000000 0.50000000000000 0.01700540248997 63.546 > 6 *13 Se 0.75000000000000 0.99755475415717 0.25017342591352 78.960 > 7 14 Se 0.25000000000000 0.50244524584283 0.75017342591352 78.960 > 8 *15 Se 0.75000000000000 0.78698433329999 0.24884572087622 78.960 > 9 16 Se 0.25000000000000 0.71301566670001 0.74884572087622 78.960 > 10 *17 Se 0.99045067183819 0.60769411133454 0.25135715607851 78.960 > 11 18 Se 0.00954932816181 0.89230588866546 0.75135715607851 78.960 > 12 19 Se 0.50954932816181 0.60769411133454 0.25135715607851 78.960 > 13 20 Se 0.49045067183819 0.89230588866546 0.75135715607851 78.960 > 14 21 Se 0.75000000000000 0.49755475415717 0.75017342591352 78.960 > 7 22 Se 0.25000000000000 0.00244524584283 0.25017342591352 78.960 > 8 23 Se 0.75000000000000 0.28698433329999 0.74884572087622 78.960 > 9 24 Se 0.25000000000000 0.21301566670001 0.24884572087622 78.960 > 10 25 Se 0.99045067183819 0.10769411133454 0.75135715607851 78.960 > 11 26 Se 0.00954932816181 0.39230588866546 0.25135715607851 78.960 > 12 27 Se 0.50954932816181 0.10769411133454 0.75135715607851 78.960 > 13 28 Se 0.49045067183819 0.39230588866546 0.25135715607851 78.960 > 14 *29 Ta 0.75000000000000 0.89044443524568 0.50070348810616 180.948 > 15 30 Ta 0.25000000000000 0.60955556475432 0.00070348810616 180.948 > 16 31 Ta 0.75000000000000 0.39044443524568 0.00070348810616 180.948 > 15 32 Ta 0.25000000000000 0.10955556475432 0.50070348810616 180.948 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.201523180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.768314439999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.235594519999998 Atomic positions (fractional): *1 K 0.12500000000000 0.81631205834163 0.12982452782250 39.098 > 1 2 K 0.62500000000000 0.81631205834163 0.12982452782250 39.098 > 1 3 K 0.12500000000000 0.81631205834163 0.62982452782250 39.098 > 1 4 K 0.62500000000000 0.81631205834163 0.62982452782250 39.098 > 1 5 K 0.37500000000000 0.68368794165837 0.37982452782250 39.098 > 2 6 K 0.87500000000000 0.68368794165837 0.37982452782250 39.098 > 2 7 K 0.37500000000000 0.68368794165837 0.87982452782250 39.098 > 2 8 K 0.87500000000000 0.68368794165837 0.87982452782250 39.098 > 2 9 K 0.12500000000000 0.31631205834163 0.37982452782250 39.098 > 1 10 K 0.62500000000000 0.31631205834163 0.37982452782250 39.098 > 1 11 K 0.12500000000000 0.31631205834163 0.87982452782250 39.098 > 1 12 K 0.62500000000000 0.31631205834163 0.87982452782250 39.098 > 1 13 K 0.37500000000000 0.18368794165837 0.12982452782250 39.098 > 2 14 K 0.87500000000000 0.18368794165837 0.12982452782250 39.098 > 2 15 K 0.37500000000000 0.18368794165837 0.62982452782250 39.098 > 2 16 K 0.87500000000000 0.18368794165837 0.62982452782250 39.098 > 2 *17 Cu 0.37500000000000 0.89255846538982 0.00025429740607 63.546 > 3 18 Cu 0.87500000000000 0.89255846538982 0.00025429740607 63.546 > 3 19 Cu 0.37500000000000 0.89255846538982 0.50025429740607 63.546 > 3 20 Cu 0.87500000000000 0.89255846538982 0.50025429740607 63.546 > 3 21 Cu 0.12500000000000 0.60744153461018 0.25025429740607 63.546 > 4 22 Cu 0.62500000000000 0.60744153461018 0.25025429740607 63.546 > 4 23 Cu 0.12500000000000 0.60744153461018 0.75025429740607 63.546 > 4 24 Cu 0.62500000000000 0.60744153461018 0.75025429740607 63.546 > 4 *25 Cu 0.25000000000000 0.00000000000000 0.25850270124499 63.546 > 5 26 Cu 0.75000000000000 0.00000000000000 0.25850270124499 63.546 > 5 27 Cu 0.25000000000000 0.00000000000000 0.75850270124499 63.546 > 5 28 Cu 0.75000000000000 0.00000000000000 0.75850270124499 63.546 > 5 29 Cu 0.00000000000000 0.00000000000000 0.25850270124499 63.546 > 6 30 Cu 0.50000000000000 0.00000000000000 0.25850270124499 63.546 > 6 31 Cu 0.00000000000000 0.00000000000000 0.75850270124499 63.546 > 6 32 Cu 0.50000000000000 0.00000000000000 0.75850270124499 63.546 > 6 33 Cu 0.37500000000000 0.39255846538982 0.25025429740607 63.546 > 3 34 Cu 0.87500000000000 0.39255846538982 0.25025429740607 63.546 > 3 35 Cu 0.37500000000000 0.39255846538982 0.75025429740607 63.546 > 3 36 Cu 0.87500000000000 0.39255846538982 0.75025429740607 63.546 > 3 37 Cu 0.12500000000000 0.10744153461018 0.00025429740607 63.546 > 4 38 Cu 0.62500000000000 0.10744153461018 0.00025429740607 63.546 > 4 39 Cu 0.12500000000000 0.10744153461018 0.50025429740607 63.546 > 4 40 Cu 0.62500000000000 0.10744153461018 0.50025429740607 63.546 > 4 41 Cu 0.25000000000000 0.50000000000000 0.00850270124499 63.546 > 5 42 Cu 0.75000000000000 0.50000000000000 0.00850270124499 63.546 > 5 43 Cu 0.25000000000000 0.50000000000000 0.50850270124499 63.546 > 5 44 Cu 0.75000000000000 0.50000000000000 0.50850270124499 63.546 > 5 45 Cu 0.00000000000000 0.50000000000000 0.00850270124499 63.546 > 6 46 Cu 0.50000000000000 0.50000000000000 0.00850270124499 63.546 > 6 47 Cu 0.00000000000000 0.50000000000000 0.50850270124499 63.546 > 6 48 Cu 0.50000000000000 0.50000000000000 0.50850270124499 63.546 > 6 *49 Se 0.37500000000000 0.99755475415717 0.12508671295676 78.960 > 7 50 Se 0.87500000000000 0.99755475415717 0.12508671295676 78.960 > 7 51 Se 0.37500000000000 0.99755475415717 0.62508671295676 78.960 > 7 52 Se 0.87500000000000 0.99755475415717 0.62508671295676 78.960 > 7 53 Se 0.12500000000000 0.50244524584283 0.37508671295676 78.960 > 8 54 Se 0.62500000000000 0.50244524584283 0.37508671295676 78.960 > 8 55 Se 0.12500000000000 0.50244524584283 0.87508671295676 78.960 > 8 56 Se 0.62500000000000 0.50244524584283 0.87508671295676 78.960 > 8 *57 Se 0.37500000000000 0.78698433329999 0.12442286043811 78.960 > 9 58 Se 0.87500000000000 0.78698433329999 0.12442286043811 78.960 > 9 59 Se 0.37500000000000 0.78698433329999 0.62442286043811 78.960 > 9 60 Se 0.87500000000000 0.78698433329999 0.62442286043811 78.960 > 9 61 Se 0.12500000000000 0.71301566670001 0.37442286043811 78.960 > 10 62 Se 0.62500000000000 0.71301566670001 0.37442286043811 78.960 > 10 63 Se 0.12500000000000 0.71301566670001 0.87442286043811 78.960 > 10 64 Se 0.62500000000000 0.71301566670001 0.87442286043811 78.960 > 10 *65 Se 0.49522533591909 0.60769411133454 0.12567857803925 78.960 > 11 66 Se 0.99522533591909 0.60769411133454 0.12567857803925 78.960 > 11 67 Se 0.49522533591909 0.60769411133454 0.62567857803925 78.960 > 11 68 Se 0.99522533591909 0.60769411133454 0.62567857803925 78.960 > 11 69 Se 0.00477466408091 0.89230588866546 0.37567857803925 78.960 > 12 70 Se 0.50477466408091 0.89230588866546 0.37567857803925 78.960 > 12 71 Se 0.00477466408091 0.89230588866546 0.87567857803925 78.960 > 12 72 Se 0.50477466408091 0.89230588866546 0.87567857803925 78.960 > 12 73 Se 0.25477466408091 0.60769411133454 0.12567857803925 78.960 > 13 74 Se 0.75477466408091 0.60769411133454 0.12567857803925 78.960 > 13 75 Se 0.25477466408091 0.60769411133454 0.62567857803925 78.960 > 13 76 Se 0.75477466408091 0.60769411133454 0.62567857803925 78.960 > 13 77 Se 0.24522533591909 0.89230588866546 0.37567857803925 78.960 > 14 78 Se 0.74522533591909 0.89230588866546 0.37567857803925 78.960 > 14 79 Se 0.24522533591909 0.89230588866546 0.87567857803925 78.960 > 14 80 Se 0.74522533591909 0.89230588866546 0.87567857803925 78.960 > 14 81 Se 0.37500000000000 0.49755475415717 0.37508671295676 78.960 > 7 82 Se 0.87500000000000 0.49755475415717 0.37508671295676 78.960 > 7 83 Se 0.37500000000000 0.49755475415717 0.87508671295676 78.960 > 7 84 Se 0.87500000000000 0.49755475415717 0.87508671295676 78.960 > 7 85 Se 0.12500000000000 0.00244524584283 0.12508671295676 78.960 > 8 86 Se 0.62500000000000 0.00244524584283 0.12508671295676 78.960 > 8 87 Se 0.12500000000000 0.00244524584283 0.62508671295676 78.960 > 8 88 Se 0.62500000000000 0.00244524584283 0.62508671295676 78.960 > 8 89 Se 0.37500000000000 0.28698433329999 0.37442286043811 78.960 > 9 90 Se 0.87500000000000 0.28698433329999 0.37442286043811 78.960 > 9 91 Se 0.37500000000000 0.28698433329999 0.87442286043811 78.960 > 9 92 Se 0.87500000000000 0.28698433329999 0.87442286043811 78.960 > 9 93 Se 0.12500000000000 0.21301566670001 0.12442286043811 78.960 > 10 94 Se 0.62500000000000 0.21301566670001 0.12442286043811 78.960 > 10 95 Se 0.12500000000000 0.21301566670001 0.62442286043811 78.960 > 10 96 Se 0.62500000000000 0.21301566670001 0.62442286043811 78.960 > 10 97 Se 0.49522533591909 0.10769411133454 0.37567857803925 78.960 > 11 98 Se 0.99522533591909 0.10769411133454 0.37567857803925 78.960 > 11 99 Se 0.49522533591909 0.10769411133454 0.87567857803925 78.960 > 11 100 Se 0.99522533591909 0.10769411133454 0.87567857803925 78.960 > 11 101 Se 0.00477466408091 0.39230588866546 0.12567857803925 78.960 > 12 102 Se 0.50477466408091 0.39230588866546 0.12567857803925 78.960 > 12 103 Se 0.00477466408091 0.39230588866546 0.62567857803925 78.960 > 12 104 Se 0.50477466408091 0.39230588866546 0.62567857803925 78.960 > 12 105 Se 0.25477466408091 0.10769411133454 0.37567857803925 78.960 > 13 106 Se 0.75477466408091 0.10769411133454 0.37567857803925 78.960 > 13 107 Se 0.25477466408091 0.10769411133454 0.87567857803925 78.960 > 13 108 Se 0.75477466408091 0.10769411133454 0.87567857803925 78.960 > 13 109 Se 0.24522533591909 0.39230588866546 0.12567857803925 78.960 > 14 110 Se 0.74522533591909 0.39230588866546 0.12567857803925 78.960 > 14 111 Se 0.24522533591909 0.39230588866546 0.62567857803925 78.960 > 14 112 Se 0.74522533591909 0.39230588866546 0.62567857803925 78.960 > 14 *113 Ta 0.37500000000000 0.89044443524568 0.25035174405308 180.948 > 15 114 Ta 0.87500000000000 0.89044443524568 0.25035174405308 180.948 > 15 115 Ta 0.37500000000000 0.89044443524568 0.75035174405308 180.948 > 15 116 Ta 0.87500000000000 0.89044443524568 0.75035174405308 180.948 > 15 117 Ta 0.12500000000000 0.60955556475432 0.00035174405308 180.948 > 16 118 Ta 0.62500000000000 0.60955556475432 0.00035174405308 180.948 > 16 119 Ta 0.12500000000000 0.60955556475432 0.50035174405308 180.948 > 16 120 Ta 0.62500000000000 0.60955556475432 0.50035174405308 180.948 > 16 121 Ta 0.37500000000000 0.39044443524568 0.00035174405308 180.948 > 15 122 Ta 0.87500000000000 0.39044443524568 0.00035174405308 180.948 > 15 123 Ta 0.37500000000000 0.39044443524568 0.50035174405308 180.948 > 15 124 Ta 0.87500000000000 0.39044443524568 0.50035174405308 180.948 > 15 125 Ta 0.12500000000000 0.10955556475432 0.25035174405308 180.948 > 16 126 Ta 0.62500000000000 0.10955556475432 0.25035174405308 180.948 > 16 127 Ta 0.12500000000000 0.10955556475432 0.75035174405308 180.948 > 16 128 Ta 0.62500000000000 0.10955556475432 0.75035174405308 180.948 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1173054 0.0000000 0.0000000 0.0000000 5.7673379 0.0000000 0.0000000 0.0000000 6.7364534 -------------------------- Born effective charges -------------------------- 1 K 1.4934113 0.0000000 0.0000000 0.0000000 1.6745615 0.0038144 0.0000000 0.0202141 1.3949029 2 K 1.4934113 0.0000000 0.0000000 0.0000000 1.6745615 -0.0038144 0.0000000 -0.0202141 1.3949029 3 Cu 0.3448384 0.0000000 0.0000000 0.0000000 0.3189378 -0.0709018 0.0000000 -0.0318185 0.0766578 4 Cu 0.3448384 0.0000000 0.0000000 0.0000000 0.3189378 0.0709018 0.0000000 0.0318185 0.0766578 5 Cu 0.2162869 0.0826453 0.0000000 0.0361609 0.1348102 0.0000000 0.0000000 0.0000000 0.4268720 6 Cu 0.2162869 -0.0826453 0.0000000 -0.0361609 0.1348102 0.0000000 0.0000000 0.0000000 0.4268720 7 Se -0.1944239 0.0000000 0.0000000 0.0000000 -1.0781614 0.5324996 0.0000000 0.6351433 -0.5954684 8 Se -0.1944239 0.0000000 0.0000000 0.0000000 -1.0781614 -0.5324996 0.0000000 -0.6351433 -0.5954684 9 Se -0.2498466 0.0000000 0.0000000 0.0000000 -1.7271186 -0.5966493 0.0000000 -1.2082258 -1.5304457 10 Se -0.2498466 0.0000000 0.0000000 0.0000000 -1.7271186 0.5966493 0.0000000 1.2082258 -1.5304457 11 Se -1.4118348 0.0448781 0.4926453 -0.1079619 -0.1831616 -0.0962923 0.9028865 -0.2349157 -1.0923839 12 Se -1.4118348 0.0448781 -0.4926453 -0.1079619 -0.1831616 0.0962923 -0.9028865 0.2349157 -1.0923839 13 Se -1.4118348 -0.0448781 -0.4926453 0.1079619 -0.1831616 -0.0962923 -0.9028865 -0.2349157 -1.0923839 14 Se -1.4118348 -0.0448781 0.4926453 0.1079619 -0.1831616 0.0962923 0.9028865 0.2349157 -1.0923839 15 Ta 1.2134035 0.0000000 0.0000000 0.0000000 1.0432939 0.5078509 0.0000000 0.7159931 2.4122492 16 Ta 1.2134035 0.0000000 0.0000000 0.0000000 1.0432939 -0.5078509 0.0000000 -0.7159931 2.4122492 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 10992/10992 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2428 Number of blocks in projector: 2428 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: 608 Use submatrix version of eigh solver. (1) Block: 500 / 608 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 608 / 608 (1) 98 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 332 Use standard eigh solver. Tree of FC basis block matrices: - (2428, 2389), data: False |-- (332, 325), data: True |-- (332, 325), data: True |-- (332, 325), data: True |-- (408, 406), data: True |-- (416, 412), data: True |-- (608, 596), data: False |-- (608, 10), data: (608, 22) @ (22, 10) |-- (108, 98), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.861 Solver_block: 200 / 480 - Time: 0.711 Solver_block: 300 / 480 - Time: 0.715 Solver_block: 400 / 480 - Time: 0.706 Solver_block: 480 / 480 - Time: 0.586 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.672 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 10992/10992 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2428 Number of blocks in projector: 2428 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: 608 Use submatrix version of eigh solver. (1) Block: 500 / 608 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 608 / 608 (1) 98 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 408 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 332 Use standard eigh solver. Tree of FC basis block matrices: - (2428, 2389), data: False |-- (332, 325), data: True |-- (332, 325), data: True |-- (332, 325), data: True |-- (408, 406), data: True |-- (416, 412), data: True |-- (608, 596), data: False |-- (608, 10), data: (608, 22) @ (22, 10) |-- (108, 98), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:07:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:07:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.600761590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.384157219999999 2.808898629999999 c 0.000000000000000 -9.384157219999999 2.808898629999999 Atomic positions (fractional): 1 K 0.25000000000000 0.07596111398662 0.44333699730337 39.098 2 K 0.75000000000000 0.44333699730337 0.07596111398662 39.098 3 Cu 0.75000000000000 0.89306706020196 0.10795012942232 63.546 4 Cu 0.25000000000000 0.10795012942232 0.89306706020196 63.546 5 Cu 0.50000000000000 0.51700540248997 0.51700540248997 63.546 6 Cu 0.00000000000000 0.51700540248997 0.51700540248997 63.546 7 Se 0.75000000000000 0.24772818007069 0.25261867175635 78.960 8 Se 0.25000000000000 0.25261867175635 0.24772818007069 78.960 9 Se 0.75000000000000 0.03583005417621 0.46186138757623 78.960 10 Se 0.25000000000000 0.46186138757623 0.03583005417621 78.960 11 Se 0.99045067183819 0.85905126741305 0.64366304474397 78.960 12 Se 0.00954932816181 0.64366304474397 0.85905126741305 78.960 13 Se 0.50954932816181 0.85905126741305 0.64366304474397 78.960 14 Se 0.49045067183819 0.64366304474397 0.85905126741305 78.960 15 Ta 0.75000000000000 0.39114792335184 0.61025905286049 180.948 16 Ta 0.25000000000000 0.61025905286049 0.39114792335184 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.201523180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.768314439999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.235594519999998 Atomic positions (fractional): 1 K 0.12500000000000 0.81631205834163 0.12982452782250 39.098 > 1 2 K 0.62500000000000 0.81631205834163 0.12982452782250 39.098 > 1 3 K 0.12500000000000 0.81631205834163 0.62982452782250 39.098 > 1 4 K 0.62500000000000 0.81631205834163 0.62982452782250 39.098 > 1 5 K 0.37500000000000 0.68368794165837 0.37982452782250 39.098 > 5 6 K 0.87500000000000 0.68368794165837 0.37982452782250 39.098 > 5 7 K 0.37500000000000 0.68368794165837 0.87982452782250 39.098 > 5 8 K 0.87500000000000 0.68368794165837 0.87982452782250 39.098 > 5 9 K 0.12500000000000 0.31631205834163 0.37982452782250 39.098 > 1 10 K 0.62500000000000 0.31631205834163 0.37982452782250 39.098 > 1 11 K 0.12500000000000 0.31631205834163 0.87982452782250 39.098 > 1 12 K 0.62500000000000 0.31631205834163 0.87982452782250 39.098 > 1 13 K 0.37500000000000 0.18368794165837 0.12982452782250 39.098 > 5 14 K 0.87500000000000 0.18368794165837 0.12982452782250 39.098 > 5 15 K 0.37500000000000 0.18368794165837 0.62982452782250 39.098 > 5 16 K 0.87500000000000 0.18368794165837 0.62982452782250 39.098 > 5 17 Cu 0.37500000000000 0.89255846538982 0.00025429740607 63.546 > 17 18 Cu 0.87500000000000 0.89255846538982 0.00025429740607 63.546 > 17 19 Cu 0.37500000000000 0.89255846538982 0.50025429740607 63.546 > 17 20 Cu 0.87500000000000 0.89255846538982 0.50025429740607 63.546 > 17 21 Cu 0.12500000000000 0.60744153461018 0.25025429740607 63.546 > 21 22 Cu 0.62500000000000 0.60744153461018 0.25025429740607 63.546 > 21 23 Cu 0.12500000000000 0.60744153461018 0.75025429740607 63.546 > 21 24 Cu 0.62500000000000 0.60744153461018 0.75025429740607 63.546 > 21 25 Cu 0.25000000000000 0.00000000000000 0.25850270124499 63.546 > 25 26 Cu 0.75000000000000 0.00000000000000 0.25850270124499 63.546 > 25 27 Cu 0.25000000000000 0.00000000000000 0.75850270124499 63.546 > 25 28 Cu 0.75000000000000 0.00000000000000 0.75850270124499 63.546 > 25 29 Cu 0.00000000000000 0.00000000000000 0.25850270124499 63.546 > 29 30 Cu 0.50000000000000 0.00000000000000 0.25850270124499 63.546 > 29 31 Cu 0.00000000000000 0.00000000000000 0.75850270124499 63.546 > 29 32 Cu 0.50000000000000 0.00000000000000 0.75850270124499 63.546 > 29 33 Cu 0.37500000000000 0.39255846538982 0.25025429740607 63.546 > 17 34 Cu 0.87500000000000 0.39255846538982 0.25025429740607 63.546 > 17 35 Cu 0.37500000000000 0.39255846538982 0.75025429740607 63.546 > 17 36 Cu 0.87500000000000 0.39255846538982 0.75025429740607 63.546 > 17 37 Cu 0.12500000000000 0.10744153461018 0.00025429740607 63.546 > 21 38 Cu 0.62500000000000 0.10744153461018 0.00025429740607 63.546 > 21 39 Cu 0.12500000000000 0.10744153461018 0.50025429740607 63.546 > 21 40 Cu 0.62500000000000 0.10744153461018 0.50025429740607 63.546 > 21 41 Cu 0.25000000000000 0.50000000000000 0.00850270124499 63.546 > 25 42 Cu 0.75000000000000 0.50000000000000 0.00850270124499 63.546 > 25 43 Cu 0.25000000000000 0.50000000000000 0.50850270124499 63.546 > 25 44 Cu 0.75000000000000 0.50000000000000 0.50850270124499 63.546 > 25 45 Cu 0.00000000000000 0.50000000000000 0.00850270124499 63.546 > 29 46 Cu 0.50000000000000 0.50000000000000 0.00850270124499 63.546 > 29 47 Cu 0.00000000000000 0.50000000000000 0.50850270124499 63.546 > 29 48 Cu 0.50000000000000 0.50000000000000 0.50850270124499 63.546 > 29 49 Se 0.37500000000000 0.99755475415717 0.12508671295676 78.960 > 49 50 Se 0.87500000000000 0.99755475415717 0.12508671295676 78.960 > 49 51 Se 0.37500000000000 0.99755475415717 0.62508671295676 78.960 > 49 52 Se 0.87500000000000 0.99755475415717 0.62508671295676 78.960 > 49 53 Se 0.12500000000000 0.50244524584283 0.37508671295676 78.960 > 53 54 Se 0.62500000000000 0.50244524584283 0.37508671295676 78.960 > 53 55 Se 0.12500000000000 0.50244524584283 0.87508671295676 78.960 > 53 56 Se 0.62500000000000 0.50244524584283 0.87508671295676 78.960 > 53 57 Se 0.37500000000000 0.78698433329999 0.12442286043811 78.960 > 57 58 Se 0.87500000000000 0.78698433329999 0.12442286043811 78.960 > 57 59 Se 0.37500000000000 0.78698433329999 0.62442286043811 78.960 > 57 60 Se 0.87500000000000 0.78698433329999 0.62442286043811 78.960 > 57 61 Se 0.12500000000000 0.71301566670001 0.37442286043811 78.960 > 61 62 Se 0.62500000000000 0.71301566670001 0.37442286043811 78.960 > 61 63 Se 0.12500000000000 0.71301566670001 0.87442286043811 78.960 > 61 64 Se 0.62500000000000 0.71301566670001 0.87442286043811 78.960 > 61 65 Se 0.49522533591909 0.60769411133454 0.12567857803925 78.960 > 65 66 Se 0.99522533591909 0.60769411133454 0.12567857803925 78.960 > 65 67 Se 0.49522533591909 0.60769411133454 0.62567857803925 78.960 > 65 68 Se 0.99522533591909 0.60769411133454 0.62567857803925 78.960 > 65 69 Se 0.00477466408091 0.89230588866546 0.37567857803925 78.960 > 69 70 Se 0.50477466408091 0.89230588866546 0.37567857803925 78.960 > 69 71 Se 0.00477466408091 0.89230588866546 0.87567857803925 78.960 > 69 72 Se 0.50477466408091 0.89230588866546 0.87567857803925 78.960 > 69 73 Se 0.25477466408091 0.60769411133454 0.12567857803925 78.960 > 73 74 Se 0.75477466408091 0.60769411133454 0.12567857803925 78.960 > 73 75 Se 0.25477466408091 0.60769411133454 0.62567857803925 78.960 > 73 76 Se 0.75477466408091 0.60769411133454 0.62567857803925 78.960 > 73 77 Se 0.24522533591909 0.89230588866546 0.37567857803925 78.960 > 77 78 Se 0.74522533591909 0.89230588866546 0.37567857803925 78.960 > 77 79 Se 0.24522533591909 0.89230588866546 0.87567857803925 78.960 > 77 80 Se 0.74522533591909 0.89230588866546 0.87567857803925 78.960 > 77 81 Se 0.37500000000000 0.49755475415717 0.37508671295676 78.960 > 49 82 Se 0.87500000000000 0.49755475415717 0.37508671295676 78.960 > 49 83 Se 0.37500000000000 0.49755475415717 0.87508671295676 78.960 > 49 84 Se 0.87500000000000 0.49755475415717 0.87508671295676 78.960 > 49 85 Se 0.12500000000000 0.00244524584283 0.12508671295676 78.960 > 53 86 Se 0.62500000000000 0.00244524584283 0.12508671295676 78.960 > 53 87 Se 0.12500000000000 0.00244524584283 0.62508671295676 78.960 > 53 88 Se 0.62500000000000 0.00244524584283 0.62508671295676 78.960 > 53 89 Se 0.37500000000000 0.28698433329999 0.37442286043811 78.960 > 57 90 Se 0.87500000000000 0.28698433329999 0.37442286043811 78.960 > 57 91 Se 0.37500000000000 0.28698433329999 0.87442286043811 78.960 > 57 92 Se 0.87500000000000 0.28698433329999 0.87442286043811 78.960 > 57 93 Se 0.12500000000000 0.21301566670001 0.12442286043811 78.960 > 61 94 Se 0.62500000000000 0.21301566670001 0.12442286043811 78.960 > 61 95 Se 0.12500000000000 0.21301566670001 0.62442286043811 78.960 > 61 96 Se 0.62500000000000 0.21301566670001 0.62442286043811 78.960 > 61 97 Se 0.49522533591909 0.10769411133454 0.37567857803925 78.960 > 65 98 Se 0.99522533591909 0.10769411133454 0.37567857803925 78.960 > 65 99 Se 0.49522533591909 0.10769411133454 0.87567857803925 78.960 > 65 100 Se 0.99522533591909 0.10769411133454 0.87567857803925 78.960 > 65 101 Se 0.00477466408091 0.39230588866546 0.12567857803925 78.960 > 69 102 Se 0.50477466408091 0.39230588866546 0.12567857803925 78.960 > 69 103 Se 0.00477466408091 0.39230588866546 0.62567857803925 78.960 > 69 104 Se 0.50477466408091 0.39230588866546 0.62567857803925 78.960 > 69 105 Se 0.25477466408091 0.10769411133454 0.37567857803925 78.960 > 73 106 Se 0.75477466408091 0.10769411133454 0.37567857803925 78.960 > 73 107 Se 0.25477466408091 0.10769411133454 0.87567857803925 78.960 > 73 108 Se 0.75477466408091 0.10769411133454 0.87567857803925 78.960 > 73 109 Se 0.24522533591909 0.39230588866546 0.12567857803925 78.960 > 77 110 Se 0.74522533591909 0.39230588866546 0.12567857803925 78.960 > 77 111 Se 0.24522533591909 0.39230588866546 0.62567857803925 78.960 > 77 112 Se 0.74522533591909 0.39230588866546 0.62567857803925 78.960 > 77 113 Ta 0.37500000000000 0.89044443524568 0.25035174405308 180.948 > 113 114 Ta 0.87500000000000 0.89044443524568 0.25035174405308 180.948 > 113 115 Ta 0.37500000000000 0.89044443524568 0.75035174405308 180.948 > 113 116 Ta 0.87500000000000 0.89044443524568 0.75035174405308 180.948 > 113 117 Ta 0.12500000000000 0.60955556475432 0.00035174405308 180.948 > 117 118 Ta 0.62500000000000 0.60955556475432 0.00035174405308 180.948 > 117 119 Ta 0.12500000000000 0.60955556475432 0.50035174405308 180.948 > 117 120 Ta 0.62500000000000 0.60955556475432 0.50035174405308 180.948 > 117 121 Ta 0.37500000000000 0.39044443524568 0.00035174405308 180.948 > 113 122 Ta 0.87500000000000 0.39044443524568 0.00035174405308 180.948 > 113 123 Ta 0.37500000000000 0.39044443524568 0.50035174405308 180.948 > 113 124 Ta 0.87500000000000 0.39044443524568 0.50035174405308 180.948 > 113 125 Ta 0.12500000000000 0.10955556475432 0.25035174405308 180.948 > 117 126 Ta 0.62500000000000 0.10955556475432 0.25035174405308 180.948 > 117 127 Ta 0.12500000000000 0.10955556475432 0.75035174405308 180.948 > 117 128 Ta 0.62500000000000 0.10955556475432 0.75035174405308 180.948 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1173054 0.0000000 0.0000000 0.0000000 5.7673379 0.0000000 0.0000000 0.0000000 6.7364534 -------------------------- Born effective charges -------------------------- 1 K 1.4934113 0.0000000 0.0000000 0.0000000 1.6745615 0.0038144 0.0000000 0.0202141 1.3949029 2 K 1.4934113 0.0000000 0.0000000 0.0000000 1.6745615 -0.0038144 0.0000000 -0.0202141 1.3949029 3 Cu 0.3448384 0.0000000 0.0000000 0.0000000 0.3189378 -0.0709018 0.0000000 -0.0318185 0.0766578 4 Cu 0.3448384 0.0000000 0.0000000 0.0000000 0.3189378 0.0709018 0.0000000 0.0318185 0.0766578 5 Cu 0.2162869 0.0826453 0.0000000 0.0361609 0.1348102 0.0000000 0.0000000 0.0000000 0.4268720 6 Cu 0.2162869 -0.0826453 0.0000000 -0.0361609 0.1348102 0.0000000 0.0000000 0.0000000 0.4268720 7 Se -0.1944239 0.0000000 0.0000000 0.0000000 -1.0781614 0.5324996 0.0000000 0.6351433 -0.5954684 8 Se -0.1944239 0.0000000 0.0000000 0.0000000 -1.0781614 -0.5324996 0.0000000 -0.6351433 -0.5954684 9 Se -0.2498466 0.0000000 0.0000000 0.0000000 -1.7271186 -0.5966493 0.0000000 -1.2082258 -1.5304457 10 Se -0.2498466 0.0000000 0.0000000 0.0000000 -1.7271186 0.5966493 0.0000000 1.2082258 -1.5304457 11 Se -1.4118348 0.0448781 0.4926453 -0.1079619 -0.1831616 -0.0962923 0.9028865 -0.2349157 -1.0923839 12 Se -1.4118348 0.0448781 -0.4926453 -0.1079619 -0.1831616 0.0962923 -0.9028865 0.2349157 -1.0923839 13 Se -1.4118348 -0.0448781 -0.4926453 0.1079619 -0.1831616 -0.0962923 -0.9028865 -0.2349157 -1.0923839 14 Se -1.4118348 -0.0448781 0.4926453 0.1079619 -0.1831616 0.0962923 0.9028865 0.2349157 -1.0923839 15 Ta 1.2134035 0.0000000 0.0000000 0.0000000 1.0432939 0.5078509 0.0000000 0.7159931 2.4122492 16 Ta 1.2134035 0.0000000 0.0000000 0.0000000 1.0432939 -0.5078509 0.0000000 -0.7159931 2.4122492 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) 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 2026-01-07 21:08:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:08:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.600761590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.384157219999999 2.808898629999999 c 0.000000000000000 -9.384157219999999 2.808898629999999 Atomic positions (fractional): 1 K 0.25000000000000 0.07596111398662 0.44333699730337 39.098 2 K 0.75000000000000 0.44333699730337 0.07596111398662 39.098 3 Cu 0.75000000000000 0.89306706020196 0.10795012942232 63.546 4 Cu 0.25000000000000 0.10795012942232 0.89306706020196 63.546 5 Cu 0.50000000000000 0.51700540248997 0.51700540248997 63.546 6 Cu 0.00000000000000 0.51700540248997 0.51700540248997 63.546 7 Se 0.75000000000000 0.24772818007069 0.25261867175635 78.960 8 Se 0.25000000000000 0.25261867175635 0.24772818007069 78.960 9 Se 0.75000000000000 0.03583005417621 0.46186138757623 78.960 10 Se 0.25000000000000 0.46186138757623 0.03583005417621 78.960 11 Se 0.99045067183819 0.85905126741305 0.64366304474397 78.960 12 Se 0.00954932816181 0.64366304474397 0.85905126741305 78.960 13 Se 0.50954932816181 0.85905126741305 0.64366304474397 78.960 14 Se 0.49045067183819 0.64366304474397 0.85905126741305 78.960 15 Ta 0.75000000000000 0.39114792335184 0.61025905286049 180.948 16 Ta 0.25000000000000 0.61025905286049 0.39114792335184 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.201523180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.768314439999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.235594519999998 Atomic positions (fractional): 1 K 0.12500000000000 0.81631205834163 0.12982452782250 39.098 > 1 2 K 0.62500000000000 0.81631205834163 0.12982452782250 39.098 > 1 3 K 0.12500000000000 0.81631205834163 0.62982452782250 39.098 > 1 4 K 0.62500000000000 0.81631205834163 0.62982452782250 39.098 > 1 5 K 0.37500000000000 0.68368794165837 0.37982452782250 39.098 > 5 6 K 0.87500000000000 0.68368794165837 0.37982452782250 39.098 > 5 7 K 0.37500000000000 0.68368794165837 0.87982452782250 39.098 > 5 8 K 0.87500000000000 0.68368794165837 0.87982452782250 39.098 > 5 9 K 0.12500000000000 0.31631205834163 0.37982452782250 39.098 > 1 10 K 0.62500000000000 0.31631205834163 0.37982452782250 39.098 > 1 11 K 0.12500000000000 0.31631205834163 0.87982452782250 39.098 > 1 12 K 0.62500000000000 0.31631205834163 0.87982452782250 39.098 > 1 13 K 0.37500000000000 0.18368794165837 0.12982452782250 39.098 > 5 14 K 0.87500000000000 0.18368794165837 0.12982452782250 39.098 > 5 15 K 0.37500000000000 0.18368794165837 0.62982452782250 39.098 > 5 16 K 0.87500000000000 0.18368794165837 0.62982452782250 39.098 > 5 17 Cu 0.37500000000000 0.89255846538982 0.00025429740607 63.546 > 17 18 Cu 0.87500000000000 0.89255846538982 0.00025429740607 63.546 > 17 19 Cu 0.37500000000000 0.89255846538982 0.50025429740607 63.546 > 17 20 Cu 0.87500000000000 0.89255846538982 0.50025429740607 63.546 > 17 21 Cu 0.12500000000000 0.60744153461018 0.25025429740607 63.546 > 21 22 Cu 0.62500000000000 0.60744153461018 0.25025429740607 63.546 > 21 23 Cu 0.12500000000000 0.60744153461018 0.75025429740607 63.546 > 21 24 Cu 0.62500000000000 0.60744153461018 0.75025429740607 63.546 > 21 25 Cu 0.25000000000000 0.00000000000000 0.25850270124499 63.546 > 25 26 Cu 0.75000000000000 0.00000000000000 0.25850270124499 63.546 > 25 27 Cu 0.25000000000000 0.00000000000000 0.75850270124499 63.546 > 25 28 Cu 0.75000000000000 0.00000000000000 0.75850270124499 63.546 > 25 29 Cu 0.00000000000000 0.00000000000000 0.25850270124499 63.546 > 29 30 Cu 0.50000000000000 0.00000000000000 0.25850270124499 63.546 > 29 31 Cu 0.00000000000000 0.00000000000000 0.75850270124499 63.546 > 29 32 Cu 0.50000000000000 0.00000000000000 0.75850270124499 63.546 > 29 33 Cu 0.37500000000000 0.39255846538982 0.25025429740607 63.546 > 17 34 Cu 0.87500000000000 0.39255846538982 0.25025429740607 63.546 > 17 35 Cu 0.37500000000000 0.39255846538982 0.75025429740607 63.546 > 17 36 Cu 0.87500000000000 0.39255846538982 0.75025429740607 63.546 > 17 37 Cu 0.12500000000000 0.10744153461018 0.00025429740607 63.546 > 21 38 Cu 0.62500000000000 0.10744153461018 0.00025429740607 63.546 > 21 39 Cu 0.12500000000000 0.10744153461018 0.50025429740607 63.546 > 21 40 Cu 0.62500000000000 0.10744153461018 0.50025429740607 63.546 > 21 41 Cu 0.25000000000000 0.50000000000000 0.00850270124499 63.546 > 25 42 Cu 0.75000000000000 0.50000000000000 0.00850270124499 63.546 > 25 43 Cu 0.25000000000000 0.50000000000000 0.50850270124499 63.546 > 25 44 Cu 0.75000000000000 0.50000000000000 0.50850270124499 63.546 > 25 45 Cu 0.00000000000000 0.50000000000000 0.00850270124499 63.546 > 29 46 Cu 0.50000000000000 0.50000000000000 0.00850270124499 63.546 > 29 47 Cu 0.00000000000000 0.50000000000000 0.50850270124499 63.546 > 29 48 Cu 0.50000000000000 0.50000000000000 0.50850270124499 63.546 > 29 49 Se 0.37500000000000 0.99755475415717 0.12508671295676 78.960 > 49 50 Se 0.87500000000000 0.99755475415717 0.12508671295676 78.960 > 49 51 Se 0.37500000000000 0.99755475415717 0.62508671295676 78.960 > 49 52 Se 0.87500000000000 0.99755475415717 0.62508671295676 78.960 > 49 53 Se 0.12500000000000 0.50244524584283 0.37508671295676 78.960 > 53 54 Se 0.62500000000000 0.50244524584283 0.37508671295676 78.960 > 53 55 Se 0.12500000000000 0.50244524584283 0.87508671295676 78.960 > 53 56 Se 0.62500000000000 0.50244524584283 0.87508671295676 78.960 > 53 57 Se 0.37500000000000 0.78698433329999 0.12442286043811 78.960 > 57 58 Se 0.87500000000000 0.78698433329999 0.12442286043811 78.960 > 57 59 Se 0.37500000000000 0.78698433329999 0.62442286043811 78.960 > 57 60 Se 0.87500000000000 0.78698433329999 0.62442286043811 78.960 > 57 61 Se 0.12500000000000 0.71301566670001 0.37442286043811 78.960 > 61 62 Se 0.62500000000000 0.71301566670001 0.37442286043811 78.960 > 61 63 Se 0.12500000000000 0.71301566670001 0.87442286043811 78.960 > 61 64 Se 0.62500000000000 0.71301566670001 0.87442286043811 78.960 > 61 65 Se 0.49522533591909 0.60769411133454 0.12567857803925 78.960 > 65 66 Se 0.99522533591909 0.60769411133454 0.12567857803925 78.960 > 65 67 Se 0.49522533591909 0.60769411133454 0.62567857803925 78.960 > 65 68 Se 0.99522533591909 0.60769411133454 0.62567857803925 78.960 > 65 69 Se 0.00477466408091 0.89230588866546 0.37567857803925 78.960 > 69 70 Se 0.50477466408091 0.89230588866546 0.37567857803925 78.960 > 69 71 Se 0.00477466408091 0.89230588866546 0.87567857803925 78.960 > 69 72 Se 0.50477466408091 0.89230588866546 0.87567857803925 78.960 > 69 73 Se 0.25477466408091 0.60769411133454 0.12567857803925 78.960 > 73 74 Se 0.75477466408091 0.60769411133454 0.12567857803925 78.960 > 73 75 Se 0.25477466408091 0.60769411133454 0.62567857803925 78.960 > 73 76 Se 0.75477466408091 0.60769411133454 0.62567857803925 78.960 > 73 77 Se 0.24522533591909 0.89230588866546 0.37567857803925 78.960 > 77 78 Se 0.74522533591909 0.89230588866546 0.37567857803925 78.960 > 77 79 Se 0.24522533591909 0.89230588866546 0.87567857803925 78.960 > 77 80 Se 0.74522533591909 0.89230588866546 0.87567857803925 78.960 > 77 81 Se 0.37500000000000 0.49755475415717 0.37508671295676 78.960 > 49 82 Se 0.87500000000000 0.49755475415717 0.37508671295676 78.960 > 49 83 Se 0.37500000000000 0.49755475415717 0.87508671295676 78.960 > 49 84 Se 0.87500000000000 0.49755475415717 0.87508671295676 78.960 > 49 85 Se 0.12500000000000 0.00244524584283 0.12508671295676 78.960 > 53 86 Se 0.62500000000000 0.00244524584283 0.12508671295676 78.960 > 53 87 Se 0.12500000000000 0.00244524584283 0.62508671295676 78.960 > 53 88 Se 0.62500000000000 0.00244524584283 0.62508671295676 78.960 > 53 89 Se 0.37500000000000 0.28698433329999 0.37442286043811 78.960 > 57 90 Se 0.87500000000000 0.28698433329999 0.37442286043811 78.960 > 57 91 Se 0.37500000000000 0.28698433329999 0.87442286043811 78.960 > 57 92 Se 0.87500000000000 0.28698433329999 0.87442286043811 78.960 > 57 93 Se 0.12500000000000 0.21301566670001 0.12442286043811 78.960 > 61 94 Se 0.62500000000000 0.21301566670001 0.12442286043811 78.960 > 61 95 Se 0.12500000000000 0.21301566670001 0.62442286043811 78.960 > 61 96 Se 0.62500000000000 0.21301566670001 0.62442286043811 78.960 > 61 97 Se 0.49522533591909 0.10769411133454 0.37567857803925 78.960 > 65 98 Se 0.99522533591909 0.10769411133454 0.37567857803925 78.960 > 65 99 Se 0.49522533591909 0.10769411133454 0.87567857803925 78.960 > 65 100 Se 0.99522533591909 0.10769411133454 0.87567857803925 78.960 > 65 101 Se 0.00477466408091 0.39230588866546 0.12567857803925 78.960 > 69 102 Se 0.50477466408091 0.39230588866546 0.12567857803925 78.960 > 69 103 Se 0.00477466408091 0.39230588866546 0.62567857803925 78.960 > 69 104 Se 0.50477466408091 0.39230588866546 0.62567857803925 78.960 > 69 105 Se 0.25477466408091 0.10769411133454 0.37567857803925 78.960 > 73 106 Se 0.75477466408091 0.10769411133454 0.37567857803925 78.960 > 73 107 Se 0.25477466408091 0.10769411133454 0.87567857803925 78.960 > 73 108 Se 0.75477466408091 0.10769411133454 0.87567857803925 78.960 > 73 109 Se 0.24522533591909 0.39230588866546 0.12567857803925 78.960 > 77 110 Se 0.74522533591909 0.39230588866546 0.12567857803925 78.960 > 77 111 Se 0.24522533591909 0.39230588866546 0.62567857803925 78.960 > 77 112 Se 0.74522533591909 0.39230588866546 0.62567857803925 78.960 > 77 113 Ta 0.37500000000000 0.89044443524568 0.25035174405308 180.948 > 113 114 Ta 0.87500000000000 0.89044443524568 0.25035174405308 180.948 > 113 115 Ta 0.37500000000000 0.89044443524568 0.75035174405308 180.948 > 113 116 Ta 0.87500000000000 0.89044443524568 0.75035174405308 180.948 > 113 117 Ta 0.12500000000000 0.60955556475432 0.00035174405308 180.948 > 117 118 Ta 0.62500000000000 0.60955556475432 0.00035174405308 180.948 > 117 119 Ta 0.12500000000000 0.60955556475432 0.50035174405308 180.948 > 117 120 Ta 0.62500000000000 0.60955556475432 0.50035174405308 180.948 > 117 121 Ta 0.37500000000000 0.39044443524568 0.00035174405308 180.948 > 113 122 Ta 0.87500000000000 0.39044443524568 0.00035174405308 180.948 > 113 123 Ta 0.37500000000000 0.39044443524568 0.50035174405308 180.948 > 113 124 Ta 0.87500000000000 0.39044443524568 0.50035174405308 180.948 > 113 125 Ta 0.12500000000000 0.10955556475432 0.25035174405308 180.948 > 117 126 Ta 0.62500000000000 0.10955556475432 0.25035174405308 180.948 > 117 127 Ta 0.12500000000000 0.10955556475432 0.75035174405308 180.948 > 117 128 Ta 0.62500000000000 0.10955556475432 0.75035174405308 180.948 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1173054 0.0000000 0.0000000 0.0000000 5.7673379 0.0000000 0.0000000 0.0000000 6.7364534 -------------------------- Born effective charges -------------------------- 1 K 1.4934113 0.0000000 0.0000000 0.0000000 1.6745615 0.0038144 0.0000000 0.0202141 1.3949029 2 K 1.4934113 0.0000000 0.0000000 0.0000000 1.6745615 -0.0038144 0.0000000 -0.0202141 1.3949029 3 Cu 0.3448384 0.0000000 0.0000000 0.0000000 0.3189378 -0.0709018 0.0000000 -0.0318185 0.0766578 4 Cu 0.3448384 0.0000000 0.0000000 0.0000000 0.3189378 0.0709018 0.0000000 0.0318185 0.0766578 5 Cu 0.2162869 0.0826453 0.0000000 0.0361609 0.1348102 0.0000000 0.0000000 0.0000000 0.4268720 6 Cu 0.2162869 -0.0826453 0.0000000 -0.0361609 0.1348102 0.0000000 0.0000000 0.0000000 0.4268720 7 Se -0.1944239 0.0000000 0.0000000 0.0000000 -1.0781614 0.5324996 0.0000000 0.6351433 -0.5954684 8 Se -0.1944239 0.0000000 0.0000000 0.0000000 -1.0781614 -0.5324996 0.0000000 -0.6351433 -0.5954684 9 Se -0.2498466 0.0000000 0.0000000 0.0000000 -1.7271186 -0.5966493 0.0000000 -1.2082258 -1.5304457 10 Se -0.2498466 0.0000000 0.0000000 0.0000000 -1.7271186 0.5966493 0.0000000 1.2082258 -1.5304457 11 Se -1.4118348 0.0448781 0.4926453 -0.1079619 -0.1831616 -0.0962923 0.9028865 -0.2349157 -1.0923839 12 Se -1.4118348 0.0448781 -0.4926453 -0.1079619 -0.1831616 0.0962923 -0.9028865 0.2349157 -1.0923839 13 Se -1.4118348 -0.0448781 -0.4926453 0.1079619 -0.1831616 -0.0962923 -0.9028865 -0.2349157 -1.0923839 14 Se -1.4118348 -0.0448781 0.4926453 0.1079619 -0.1831616 0.0962923 0.9028865 0.2349157 -1.0923839 15 Ta 1.2134035 0.0000000 0.0000000 0.0000000 1.0432939 0.5078509 0.0000000 0.7159931 2.4122492 16 Ta 1.2134035 0.0000000 0.0000000 0.0000000 1.0432939 -0.5078509 0.0000000 -0.7159931 2.4122492 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 9 9 ] 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: 0.56, Number of G-points: 297, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 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 0.815 ( 0.000 0.000 -0.000) 0.000 1.169 ( 0.000 0.000 -0.000) 0.000 1.239 ( 0.000 0.000 -0.000) 0.000 1.268 ( 0.000 0.000 -0.000) 0.000 1.306 ( 0.000 0.000 -0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 -0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.494 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.405 ( 0.000 0.000 -0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 -0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.221 ( 0.000 0.000 -0.000) 0.000 5.436 ( 0.000 0.000 -0.000) 0.000 5.458 ( 0.000 0.000 -0.000) 0.000 5.614 ( 0.000 0.000 0.000) 0.000 5.718 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.967 ( 0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.616 ( 0.000 0.000 0.000) 0.000 8.342 ( 0.000 0.000 -0.000) 0.000 8.345 ( 0.000 0.000 -0.000) 0.000 8.357 ( 0.000 0.000 -0.000) 0.000 8.490 ( 0.000 0.000 -0.000) 0.000 8.598 ( 0.000 0.000 0.000) 0.000 8.694 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.206 ( 11.564 0.000 0.000) 11.564 0.237 ( 12.976 0.000 0.000) 12.976 0.486 ( 22.249 0.000 0.000) 22.249 1.029 ( 6.918 0.000 0.000) 6.918 1.199 ( 1.995 0.000 0.000) 1.995 1.269 ( -1.568 0.000 0.000) 1.568 1.331 ( 4.897 0.000 0.000) 4.897 1.768 ( -2.956 0.000 0.000) 2.956 1.816 ( -0.746 0.000 0.000) 0.746 1.873 ( 0.840 0.000 0.000) 0.840 2.043 ( -1.354 0.000 0.000) 1.354 2.087 ( 0.823 0.000 0.000) 0.823 2.144 ( -0.813 0.000 0.000) 0.813 2.210 ( -1.140 0.000 0.000) 1.140 2.303 ( 0.672 0.000 0.000) 0.672 2.371 ( -2.077 0.000 0.000) 2.077 2.517 ( 3.967 0.000 0.000) 3.967 2.522 ( 1.044 0.000 0.000) 1.044 2.675 ( 2.045 0.000 0.000) 2.045 2.843 ( 0.465 0.000 0.000) 0.465 3.313 ( 0.955 0.000 0.000) 0.955 3.482 ( -1.217 0.000 0.000) 1.217 3.687 ( 3.938 0.000 0.000) 3.938 4.049 ( -0.136 0.000 0.000) 0.136 4.189 ( -3.277 0.000 0.000) 3.277 4.263 ( -2.952 0.000 0.000) 2.952 4.446 ( 3.251 0.000 0.000) 3.251 4.643 ( -0.731 0.000 0.000) 0.731 4.698 ( -0.548 0.000 0.000) 0.548 4.850 ( -2.624 0.000 0.000) 2.624 5.058 ( 1.689 0.000 0.000) 1.689 5.215 ( -0.622 0.000 0.000) 0.622 5.432 ( -0.375 0.000 0.000) 0.375 5.452 ( -0.528 0.000 0.000) 0.528 5.625 ( 1.015 0.000 0.000) 1.015 5.714 ( -0.413 0.000 0.000) 0.413 5.827 ( 0.889 0.000 0.000) 0.889 5.964 ( -0.899 0.000 0.000) 0.899 5.967 ( -0.067 0.000 0.000) 0.067 6.005 ( -0.474 0.000 0.000) 0.474 7.467 ( 0.346 0.000 0.000) 0.346 7.603 ( -1.310 0.000 0.000) 1.310 8.327 ( -1.100 0.000 0.000) 1.100 8.334 ( -1.067 0.000 0.000) 1.067 8.375 ( 1.420 0.000 0.000) 1.420 8.572 ( -1.879 0.000 0.000) 1.879 8.628 ( 0.968 0.000 0.000) 0.968 8.689 ( -0.455 0.000 0.000) 0.455 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 11.655 0.000 0.000) 11.655 0.480 ( 12.620 0.000 0.000) 12.620 0.764 ( 7.015 0.000 0.000) 7.015 1.142 ( -6.937 0.000 0.000) 6.937 1.256 ( 16.397 0.000 0.000) 16.397 1.313 ( 5.086 0.000 0.000) 5.086 1.453 ( 7.282 0.000 0.000) 7.282 1.686 ( -5.583 0.000 0.000) 5.583 1.776 ( -3.345 0.000 0.000) 3.345 1.877 ( -1.083 0.000 0.000) 1.083 2.037 ( 0.797 0.000 0.000) 0.797 2.103 ( 0.869 0.000 0.000) 0.869 2.123 ( -1.324 0.000 0.000) 1.324 2.177 ( -2.214 0.000 0.000) 2.214 2.319 ( 0.997 0.000 0.000) 0.997 2.350 ( -0.374 0.000 0.000) 0.374 2.549 ( 1.708 0.000 0.000) 1.708 2.570 ( 1.731 0.000 0.000) 1.731 2.733 ( 3.759 0.000 0.000) 3.759 2.851 ( 0.147 0.000 0.000) 0.147 3.338 ( 1.686 0.000 0.000) 1.686 3.452 ( -1.844 0.000 0.000) 1.844 3.787 ( 6.357 0.000 0.000) 6.357 4.048 ( 0.226 0.000 0.000) 0.226 4.112 ( -4.522 0.000 0.000) 4.522 4.199 ( -3.927 0.000 0.000) 3.927 4.507 ( 3.037 0.000 0.000) 3.037 4.624 ( -1.269 0.000 0.000) 1.269 4.689 ( -0.229 0.000 0.000) 0.229 4.792 ( -3.318 0.000 0.000) 3.318 5.095 ( 2.065 0.000 0.000) 2.065 5.198 ( -1.247 0.000 0.000) 1.247 5.424 ( -0.344 0.000 0.000) 0.344 5.440 ( -0.732 0.000 0.000) 0.732 5.649 ( 1.384 0.000 0.000) 1.384 5.704 ( -0.593 0.000 0.000) 0.593 5.850 ( 1.448 0.000 0.000) 1.448 5.942 ( -1.449 0.000 0.000) 1.449 5.966 ( -0.001 0.000 0.000) 0.001 5.992 ( -0.797 0.000 0.000) 0.797 7.478 ( 0.837 0.000 0.000) 0.837 7.571 ( -2.009 0.000 0.000) 2.009 8.306 ( -1.103 0.000 0.000) 1.103 8.310 ( -1.302 0.000 0.000) 1.302 8.407 ( 1.922 0.000 0.000) 1.922 8.533 ( -2.265 0.000 0.000) 2.265 8.644 ( 0.705 0.000 0.000) 0.705 8.679 ( -0.642 0.000 0.000) 0.642 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 8.169 0.000 0.000) 8.169 0.676 ( 5.333 0.000 0.000) 5.333 0.830 ( 3.865 0.000 0.000) 3.865 0.982 ( -9.612 0.000 0.000) 9.612 1.420 ( 6.085 0.000 0.000) 6.085 1.512 ( 1.665 0.000 0.000) 1.665 1.586 ( 6.510 0.000 0.000) 6.510 1.618 ( 5.951 0.000 0.000) 5.951 1.698 ( -4.652 0.000 0.000) 4.652 1.803 ( -7.358 0.000 0.000) 7.358 2.063 ( 1.704 0.000 0.000) 1.704 2.095 ( -1.653 0.000 0.000) 1.653 2.119 ( 0.816 0.000 0.000) 0.816 2.139 ( -1.506 0.000 0.000) 1.506 2.336 ( 0.762 0.000 0.000) 0.762 2.346 ( -0.281 0.000 0.000) 0.281 2.578 ( 1.194 0.000 0.000) 1.194 2.588 ( 0.205 0.000 0.000) 0.205 2.800 ( 3.069 0.000 0.000) 3.069 2.842 ( -1.283 0.000 0.000) 1.283 3.374 ( 2.080 0.000 0.000) 2.080 3.414 ( -2.127 0.000 0.000) 2.127 3.913 ( 6.678 0.000 0.000) 6.678 4.024 ( -5.062 0.000 0.000) 5.062 4.064 ( 1.724 0.000 0.000) 1.724 4.120 ( -4.067 0.000 0.000) 4.067 4.558 ( 2.371 0.000 0.000) 2.371 4.596 ( -1.709 0.000 0.000) 1.709 4.696 ( 1.154 0.000 0.000) 1.154 4.734 ( -2.702 0.000 0.000) 2.702 5.133 ( 2.022 0.000 0.000) 2.022 5.169 ( -1.752 0.000 0.000) 1.752 5.421 ( 0.074 0.000 0.000) 0.074 5.427 ( -0.537 0.000 0.000) 0.537 5.673 ( 1.146 0.000 0.000) 1.146 5.691 ( -0.777 0.000 0.000) 0.777 5.880 ( 1.684 0.000 0.000) 1.684 5.912 ( -1.678 0.000 0.000) 1.678 5.968 ( 0.302 0.000 0.000) 0.302 5.978 ( -0.701 0.000 0.000) 0.701 7.500 ( 1.454 0.000 0.000) 1.454 7.532 ( -1.967 0.000 0.000) 1.967 8.290 ( -0.460 0.000 0.000) 0.460 8.291 ( -0.591 0.000 0.000) 0.591 8.446 ( 2.223 0.000 0.000) 2.223 8.489 ( -2.357 0.000 0.000) 2.357 8.656 ( 0.582 0.000 0.000) 0.582 8.667 ( -0.608 0.000 0.000) 0.608 ======================= Grid point 7 (5/100) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 0.000 8.591 11.966) 14.731 0.266 ( 0.000 2.173 12.220) 12.412 0.727 ( 0.000 2.311 34.921) 34.997 0.825 ( 0.000 -1.682 1.719) 2.405 1.156 ( 0.000 -2.754 -0.929) 2.907 1.232 ( 0.000 -2.072 0.378) 2.107 1.276 ( 0.000 4.274 -0.868) 4.361 1.440 ( 0.000 -0.832 12.247) 12.275 1.765 ( 0.000 0.649 -5.303) 5.343 1.819 ( 0.000 0.586 -4.012) 4.055 1.997 ( 0.000 -0.193 -3.372) 3.377 2.094 ( 0.000 -3.161 -2.740) 4.184 2.124 ( 0.000 1.817 -3.746) 4.164 2.224 ( 0.000 -0.067 0.532) 0.536 2.314 ( 0.000 3.988 -0.037) 3.988 2.429 ( 0.000 0.225 0.215) 0.311 2.468 ( 0.000 -1.355 1.956) 2.379 2.532 ( 0.000 3.512 -0.420) 3.537 2.811 ( 0.000 -1.378 -1.428) 1.984 2.856 ( 0.000 -0.106 1.521) 1.525 3.328 ( 0.000 1.352 1.499) 2.018 3.524 ( 0.000 -0.318 2.166) 2.189 3.640 ( 0.000 -0.020 0.750) 0.750 4.039 ( 0.000 0.118 -1.632) 1.637 4.074 ( 0.000 0.258 -9.687) 9.691 4.389 ( 0.000 -0.046 3.991) 3.991 4.415 ( 0.000 0.015 0.990) 0.990 4.618 ( 0.000 -0.018 -2.850) 2.850 4.736 ( 0.000 0.064 3.106) 3.107 4.880 ( 0.000 -0.026 0.172) 0.174 5.076 ( 0.000 -0.047 2.711) 2.711 5.243 ( 0.000 0.155 2.137) 2.143 5.434 ( 0.000 -0.006 -0.184) 0.184 5.500 ( 0.000 -0.641 1.559) 1.686 5.620 ( 0.000 0.011 0.576) 0.577 5.721 ( 0.000 -0.000 0.344) 0.344 5.799 ( 0.000 0.184 -1.896) 1.904 5.986 ( 0.000 -0.199 1.588) 1.601 5.989 ( 0.000 0.022 -0.424) 0.425 5.991 ( 0.000 -0.325 -0.291) 0.436 7.477 ( 0.000 -0.185 1.333) 1.346 7.628 ( 0.000 0.259 1.096) 1.126 8.337 ( 0.000 0.389 -0.579) 0.698 8.365 ( 0.000 0.334 0.647) 0.728 8.385 ( 0.000 -0.167 -0.068) 0.180 8.484 ( 0.000 -0.252 -0.483) 0.545 8.690 ( 0.000 -1.292 0.460) 1.371 8.789 ( 0.000 -1.405 -1.224) 1.863 ======================= Grid point 8 (6/100) ======================= q-point: ( 0.14 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 7.132 4.745 9.741) 12.972 0.498 ( 13.210 0.914 8.603) 15.791 0.776 ( 6.727 0.778 26.641) 27.488 1.006 ( 11.835 -3.061 1.723) 12.345 1.203 ( 3.537 1.228 -1.647) 4.090 1.295 ( 3.710 -0.589 -0.511) 3.791 1.411 ( 1.710 -2.582 6.802) 7.474 1.445 ( 9.553 -0.481 -6.430) 11.526 1.741 ( -2.409 -0.474 -4.855) 5.440 1.836 ( 1.440 0.959 -3.585) 3.980 2.014 ( 1.203 -0.033 -2.826) 3.071 2.068 ( -2.009 -1.753 -2.691) 3.788 2.114 ( -0.988 1.320 -3.564) 3.927 2.206 ( -1.591 0.740 -0.464) 1.815 2.328 ( 1.107 2.594 1.317) 3.113 2.401 ( -0.912 -0.051 1.798) 2.017 2.521 ( 2.886 -1.038 0.661) 3.137 2.540 ( 1.176 2.826 -0.387) 3.085 2.758 ( -3.018 -0.971 2.130) 3.819 2.858 ( 0.173 -0.068 1.235) 1.249 3.335 ( 0.847 0.682 1.759) 2.068 3.508 ( -1.388 -0.208 2.292) 2.687 3.685 ( 4.188 -0.135 0.274) 4.199 4.035 ( -0.270 0.001 -1.763) 1.783 4.057 ( -1.644 0.272 -8.787) 8.943 4.335 ( -3.901 -0.100 3.463) 5.218 4.454 ( 2.174 0.052 0.536) 2.240 4.608 ( -1.041 -0.014 -3.022) 3.196 4.734 ( -0.087 0.064 3.416) 3.418 4.863 ( -1.604 -0.005 1.003) 1.892 5.086 ( 1.077 0.024 2.369) 2.602 5.236 ( -0.769 0.071 2.005) 2.149 5.432 ( -0.191 0.006 0.013) 0.191 5.482 ( -1.305 -0.215 2.093) 2.476 5.631 ( 1.042 0.006 0.556) 1.181 5.717 ( -0.404 -0.002 0.347) 0.532 5.807 ( 0.822 0.095 -1.886) 2.059 5.966 ( -1.730 -0.173 -0.621) 1.847 5.986 ( -0.056 -0.025 1.709) 1.711 5.999 ( 0.242 -0.043 -0.031) 0.248 7.480 ( 0.320 -0.171 1.303) 1.353 7.615 ( -1.317 0.224 1.111) 1.738 8.325 ( -1.044 0.298 -0.364) 1.146 8.353 ( -2.191 -0.075 0.766) 2.322 8.380 ( 1.302 0.429 0.396) 1.427 8.513 ( 1.555 -0.480 -1.788) 2.418 8.683 ( -0.877 -1.879 0.850) 2.241 8.722 ( -4.095 1.110 1.442) 4.481 ======================= Grid point 9 (7/100) ======================= q-point: ( 0.29 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 9.569 1.328 6.430) 11.605 0.669 ( 6.145 -0.388 9.373) 11.215 0.910 ( 5.991 -0.841 16.537) 17.609 1.258 ( -0.816 0.578 4.281) 4.396 1.278 ( 14.590 -1.991 3.412) 15.115 1.320 ( 2.876 1.761 4.133) 5.334 1.452 ( 5.352 0.419 1.135) 5.487 1.579 ( 1.408 -0.783 -9.232) 9.372 1.688 ( -2.226 -2.277 -4.036) 5.141 1.856 ( 0.147 -0.093 -1.810) 1.818 2.018 ( -0.173 0.587 -2.317) 2.396 2.058 ( 0.663 -0.697 -3.033) 3.182 2.088 ( -1.601 1.416 -3.659) 4.237 2.170 ( -2.217 1.280 -1.027) 2.758 2.349 ( 1.032 0.030 2.381) 2.596 2.399 ( 0.296 1.568 2.651) 3.094 2.550 ( 1.184 0.678 -0.096) 1.367 2.573 ( 1.169 -0.512 0.087) 1.279 2.748 ( 1.851 -0.757 0.859) 2.176 2.858 ( -0.256 -0.090 0.622) 0.678 3.359 ( 1.672 0.156 1.859) 2.505 3.476 ( -1.951 -0.151 2.193) 2.939 3.783 ( 5.870 -0.129 -0.311) 5.880 4.014 ( -2.528 -0.129 -7.376) 7.798 4.037 ( 0.405 0.299 -1.216) 1.316 4.251 ( -5.024 -0.134 2.991) 5.849 4.489 ( 1.629 0.088 -1.311) 2.093 4.582 ( -1.666 0.018 -3.343) 3.735 4.736 ( 0.410 0.060 4.042) 4.064 4.826 ( -2.242 0.038 2.546) 3.393 5.113 ( 1.716 0.030 1.705) 2.419 5.215 ( -1.420 0.005 1.667) 2.190 5.429 ( -0.071 0.021 0.483) 0.488 5.460 ( -1.099 -0.030 1.802) 2.110 5.654 ( 1.365 0.014 0.536) 1.466 5.708 ( -0.565 -0.004 0.382) 0.682 5.828 ( 1.366 0.029 -1.954) 2.385 5.930 ( -2.044 -0.047 -1.260) 2.401 5.985 ( 0.009 -0.032 1.707) 1.708 5.999 ( -0.200 0.001 0.658) 0.688 7.490 ( 0.809 -0.121 1.237) 1.483 7.583 ( -2.017 0.163 1.126) 2.315 8.304 ( -1.061 0.146 -0.221) 1.094 8.316 ( -1.678 0.003 0.383) 1.721 8.410 ( 1.831 0.299 0.274) 1.875 8.519 ( -0.933 -0.338 -0.980) 1.395 8.659 ( -0.920 -1.102 1.123) 1.823 8.681 ( -1.035 0.825 -0.060) 1.325 ======================= Grid point 10 (8/100) ======================= q-point: ( 0.43 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 7.037 -0.706 4.370) 8.314 0.730 ( -0.306 -1.257 4.737) 4.910 1.019 ( 6.446 -0.215 16.277) 17.508 1.155 ( -7.280 0.148 13.852) 15.649 1.392 ( 5.390 1.142 -2.637) 6.108 1.485 ( -2.143 0.484 -2.767) 3.533 1.551 ( 4.424 -0.290 -2.624) 5.152 1.584 ( 3.827 0.091 -3.651) 5.289 1.686 ( 4.017 -1.201 1.233) 4.370 1.816 ( -5.208 -0.764 1.482) 5.468 2.016 ( -0.305 -2.141 -3.845) 4.412 2.059 ( -0.378 3.090 -4.118) 5.162 2.084 ( 1.311 0.352 -2.579) 2.914 2.126 ( -2.178 1.529 -1.078) 2.871 2.364 ( 0.520 -1.805 2.578) 3.190 2.403 ( 0.112 3.415 3.038) 4.572 2.571 ( 0.829 -0.567 -0.562) 1.150 2.583 ( 0.053 -0.341 -0.228) 0.414 2.799 ( 2.862 -0.482 -0.161) 2.907 2.842 ( -1.554 -0.189 0.040) 1.566 3.395 ( 2.119 -0.047 1.921) 2.861 3.437 ( -2.212 -0.115 2.039) 3.010 3.889 ( 4.922 -0.111 -2.311) 5.439 3.962 ( -3.022 0.078 -5.159) 5.979 4.065 ( 2.998 0.008 0.110) 3.000 4.150 ( -5.424 -0.081 1.994) 5.779 4.518 ( 1.550 0.075 -2.765) 3.171 4.549 ( -1.740 0.080 -3.379) 3.801 4.752 ( 1.295 0.044 4.286) 4.477 4.784 ( -2.031 0.072 3.770) 4.283 5.148 ( 1.930 0.003 1.367) 2.365 5.184 ( -1.834 -0.003 1.390) 2.301 5.431 ( 0.335 0.021 0.984) 1.039 5.442 ( -0.786 0.009 1.405) 1.610 5.678 ( 1.118 0.011 0.492) 1.222 5.696 ( -0.745 0.002 0.440) 0.865 5.857 ( 1.706 0.005 -1.982) 2.615 5.892 ( -1.968 -0.008 -1.774) 2.649 5.987 ( 0.205 -0.017 1.597) 1.610 5.993 ( -0.359 0.002 1.260) 1.310 7.511 ( 1.444 -0.034 1.177) 1.863 7.544 ( -1.972 0.072 1.143) 2.280 8.289 ( -0.398 0.023 -0.089) 0.408 8.293 ( -0.721 0.048 0.084) 0.727 8.448 ( 2.098 0.142 0.115) 2.106 8.488 ( -2.068 -0.027 -0.148) 2.074 8.655 ( 0.306 -0.438 0.074) 0.539 8.665 ( -0.681 -0.029 -0.150) 0.698 ======================= Grid point 14 (9/100) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.000 1.684 9.554) 9.701 0.563 ( 0.000 4.498 14.485) 15.167 0.871 ( 0.000 -1.569 4.075) 4.366 1.077 ( 0.000 -3.297 -5.605) 6.503 1.230 ( 0.000 -0.601 -0.007) 0.601 1.281 ( 0.000 2.105 -0.340) 2.132 1.356 ( 0.000 0.407 22.919) 22.922 1.649 ( 0.000 -0.574 1.613) 1.712 1.719 ( 0.000 1.784 10.047) 10.204 1.742 ( 0.000 1.041 -3.560) 3.709 1.909 ( 0.000 -0.153 -5.035) 5.038 2.011 ( 0.000 -1.081 -2.957) 3.149 2.077 ( 0.000 3.843 -1.905) 4.289 2.243 ( 0.000 -0.020 1.418) 1.418 2.368 ( 0.000 1.414 3.209) 3.506 2.431 ( 0.000 0.406 -0.285) 0.496 2.463 ( 0.000 -1.583 -1.613) 2.260 2.540 ( 0.000 1.470 -0.022) 1.470 2.772 ( 0.000 -2.809 -1.108) 3.020 2.885 ( 0.000 -0.245 1.272) 1.296 3.369 ( 0.000 0.533 1.540) 1.629 3.562 ( 0.000 -0.183 1.141) 1.156 3.660 ( 0.000 -0.081 1.202) 1.205 3.863 ( 0.000 -0.578 -10.387) 10.403 4.012 ( 0.000 1.062 -1.869) 2.149 4.435 ( 0.000 -0.338 0.955) 1.013 4.441 ( 0.000 0.033 1.504) 1.504 4.553 ( 0.000 -0.052 -3.335) 3.335 4.816 ( 0.000 0.367 4.479) 4.494 4.884 ( 0.000 -0.038 0.258) 0.261 5.136 ( 0.000 -0.119 3.072) 3.074 5.304 ( 0.000 0.206 3.717) 3.722 5.429 ( 0.000 -0.011 -0.300) 0.301 5.539 ( 0.000 -0.244 2.572) 2.584 5.636 ( 0.000 0.015 0.977) 0.978 5.731 ( 0.000 0.006 0.553) 0.553 5.754 ( 0.000 0.131 -2.667) 2.670 5.974 ( 0.000 -0.240 -1.072) 1.099 5.978 ( 0.000 0.039 -0.757) 0.758 6.025 ( 0.000 -0.092 2.035) 2.037 7.512 ( 0.000 -0.385 2.238) 2.271 7.659 ( 0.000 0.349 1.736) 1.771 8.326 ( 0.000 0.490 -0.805) 0.943 8.381 ( 0.000 -0.350 -0.276) 0.446 8.384 ( 0.000 0.502 1.003) 1.122 8.469 ( 0.000 -0.383 -0.748) 0.840 8.691 ( 0.000 -0.400 0.078) 0.408 8.747 ( 0.000 -0.809 -2.203) 2.347 ======================= Grid point 15 (10/100) ======================= q-point: ( 0.14 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 3.798 2.363 12.940) 13.691 0.639 ( 9.583 0.746 6.237) 11.458 0.978 ( 9.969 -1.676 3.789) 10.796 1.116 ( 3.580 -1.277 -6.613) 7.627 1.276 ( 4.308 -0.486 -0.343) 4.349 1.329 ( 4.326 0.866 1.017) 4.528 1.385 ( 3.854 0.199 16.671) 17.112 1.638 ( -1.010 -0.551 2.011) 2.316 1.688 ( -2.298 1.350 9.437) 9.806 1.779 ( 2.666 0.590 -1.137) 2.958 1.939 ( 2.539 0.179 -4.169) 4.884 2.006 ( -0.441 -0.616 -2.316) 2.436 2.054 ( -2.018 3.520 -2.245) 4.637 2.213 ( -2.600 1.119 0.724) 2.921 2.390 ( 1.433 1.084 3.325) 3.780 2.411 ( -0.253 -1.075 -0.522) 1.221 2.511 ( 2.996 -0.572 -1.453) 3.379 2.547 ( 0.921 1.339 0.307) 1.653 2.753 ( -1.510 -2.592 -0.497) 3.040 2.882 ( -0.372 -0.167 1.019) 1.097 3.376 ( 0.776 0.351 1.515) 1.738 3.549 ( -1.310 -0.130 1.226) 1.799 3.695 ( 3.444 -0.146 0.697) 3.517 3.859 ( -0.353 -0.491 -9.869) 9.887 4.008 ( -0.273 0.892 -1.784) 2.013 4.383 ( -3.774 -0.333 1.665) 4.139 4.463 ( 0.721 0.072 0.415) 0.835 4.543 ( -1.078 0.005 -3.240) 3.414 4.818 ( 0.195 0.320 4.486) 4.501 4.881 ( -0.282 -0.025 0.775) 0.825 5.140 ( 0.444 -0.104 2.805) 2.842 5.290 ( -1.394 0.144 3.117) 3.417 5.435 ( 0.543 0.024 0.371) 0.658 5.528 ( -1.048 -0.159 2.681) 2.883 5.646 ( 1.006 0.015 0.947) 1.382 5.726 ( -0.412 -0.003 0.417) 0.586 5.762 ( 0.805 0.103 -2.528) 2.655 5.940 ( -2.236 -0.145 -1.682) 2.802 6.000 ( 0.981 -0.005 -0.047) 0.982 6.024 ( -0.087 -0.082 1.999) 2.002 7.514 ( 0.254 -0.350 2.189) 2.231 7.646 ( -1.295 0.336 1.766) 2.215 8.317 ( -0.859 0.399 -0.649) 1.148 8.358 ( -2.002 -0.216 -0.097) 2.015 8.395 ( 1.057 0.485 0.812) 1.418 8.485 ( 1.148 -0.510 -1.004) 1.608 8.684 ( -0.721 -0.573 0.095) 0.926 8.719 ( -2.428 -0.265 -1.282) 2.759 ======================= Grid point 16 (11/100) ======================= q-point: ( 0.29 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 5.421 0.449 10.348) 11.691 0.779 ( 4.809 -1.527 4.053) 6.472 1.152 ( 6.043 -1.246 1.664) 6.391 1.204 ( 5.692 1.820 -2.978) 6.676 1.367 ( 4.637 -0.078 -0.736) 4.695 1.409 ( 3.896 0.529 -1.497) 4.207 1.503 ( 6.645 -0.929 7.087) 9.759 1.624 ( -0.081 -1.200 5.782) 5.906 1.646 ( -0.786 0.989 12.307) 12.372 1.827 ( 2.188 -0.711 -0.822) 2.443 1.965 ( -0.456 1.302 -3.237) 3.519 2.011 ( 0.727 0.754 -1.779) 2.065 2.019 ( -0.974 1.764 -1.949) 2.803 2.160 ( -2.918 2.903 -0.871) 4.207 2.399 ( 0.240 -1.354 1.828) 2.288 2.435 ( 1.663 0.699 1.020) 2.072 2.543 ( 0.723 -0.566 -0.999) 1.357 2.576 ( 1.418 0.473 0.826) 1.708 2.743 ( 1.008 -1.839 -0.399) 2.134 2.869 ( -1.033 -0.028 0.395) 1.106 3.398 ( 1.518 0.084 1.323) 2.016 3.516 ( -2.075 -0.056 1.170) 2.383 3.771 ( 4.056 -0.189 -0.743) 4.128 3.851 ( -0.378 -0.221 -8.353) 8.365 4.012 ( 1.174 0.412 -1.265) 1.775 4.296 ( -5.504 -0.397 1.638) 5.756 4.470 ( 0.174 0.213 -0.566) 0.629 4.517 ( -1.466 0.168 -2.888) 3.243 4.824 ( 0.501 0.206 4.372) 4.406 4.872 ( -0.710 0.025 1.976) 2.100 5.154 ( 1.095 -0.079 2.219) 2.476 5.256 ( -2.029 0.050 2.224) 3.011 5.447 ( 0.727 0.060 1.430) 1.606 5.505 ( -1.307 -0.043 2.719) 3.017 5.669 ( 1.299 0.015 0.869) 1.563 5.717 ( -0.471 -0.015 0.509) 0.693 5.782 ( 1.274 0.053 -2.602) 2.898 5.894 ( -2.524 -0.091 -2.179) 3.336 6.013 ( 0.481 0.023 0.667) 0.823 6.022 ( -0.102 -0.051 1.878) 1.882 7.523 ( 0.741 -0.240 2.076) 2.218 7.614 ( -2.008 0.272 1.828) 2.729 8.298 ( -0.943 0.219 -0.454) 1.069 8.319 ( -1.890 -0.090 -0.078) 1.894 8.420 ( 1.544 0.379 0.521) 1.673 8.497 ( -0.035 -0.445 -0.910) 1.013 8.665 ( -1.182 -0.814 0.143) 1.442 8.679 ( -1.479 0.231 -0.546) 1.593 ======================= Grid point 17 (12/100) ======================= q-point: ( 0.43 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 3.414 -2.350 6.267) 7.513 0.828 ( 0.700 -0.952 5.597) 5.721 1.232 ( 3.222 0.415 -2.226) 3.938 1.270 ( 0.753 2.123 -0.916) 2.432 1.429 ( 1.740 0.270 0.011) 1.760 1.443 ( -0.066 0.829 -2.217) 2.367 1.564 ( 1.472 -0.992 7.380) 7.590 1.593 ( -1.797 -0.003 10.379) 10.533 1.762 ( 8.642 -1.646 7.489) 11.553 1.851 ( -0.071 -2.225 1.992) 2.988 1.940 ( -2.320 0.765 -3.006) 3.874 1.981 ( -1.447 2.796 -3.890) 5.004 2.043 ( 1.225 0.784 -0.448) 1.522 2.110 ( -1.900 4.410 -2.367) 5.354 2.403 ( 0.170 -1.839 2.021) 2.738 2.458 ( 0.698 2.040 0.598) 2.237 2.549 ( -0.029 -2.465 -0.555) 2.527 2.591 ( 0.333 0.364 1.230) 1.325 2.785 ( 2.774 -0.910 -0.749) 3.014 2.840 ( -2.008 0.090 -0.207) 2.021 3.432 ( 2.084 -0.016 1.085) 2.350 3.474 ( -2.332 -0.019 1.043) 2.555 3.824 ( 1.235 -0.487 -3.969) 4.185 3.847 ( -0.015 0.400 -5.811) 5.825 4.069 ( 4.905 -0.152 0.252) 4.914 4.181 ( -6.400 -0.332 1.218) 6.523 4.474 ( 0.338 0.116 -1.616) 1.655 4.493 ( -0.990 0.461 -2.153) 2.415 4.837 ( 0.761 0.016 3.905) 3.979 4.856 ( -0.885 0.174 3.220) 3.344 5.181 ( 1.715 -0.062 1.776) 2.469 5.217 ( -2.068 -0.005 1.751) 2.710 5.462 ( 0.899 0.055 2.150) 2.331 5.481 ( -1.155 0.026 2.546) 2.796 5.692 ( 1.040 0.003 0.779) 1.299 5.707 ( -0.643 -0.008 0.670) 0.929 5.810 ( 1.755 0.006 -2.664) 3.190 5.848 ( -2.274 -0.030 -2.519) 3.394 6.019 ( 0.152 0.010 1.251) 1.260 6.021 ( -0.071 -0.010 1.635) 1.637 7.543 ( 1.419 -0.065 1.969) 2.428 7.576 ( -1.974 0.128 1.892) 2.737 8.286 ( -0.284 0.038 -0.295) 0.411 8.292 ( -0.880 0.012 -0.194) 0.901 8.451 ( 1.655 0.123 0.154) 1.666 8.483 ( -1.326 -0.018 -0.303) 1.360 8.652 ( -0.057 -0.517 -0.158) 0.544 8.659 ( -0.730 -0.253 -0.336) 0.843 ======================= Grid point 21 (13/100) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 0.000 1.216 5.855) 5.980 0.859 ( 0.000 1.340 12.996) 13.065 0.904 ( 0.000 -2.139 -8.757) 9.015 0.962 ( 0.000 -0.491 4.584) 4.610 1.221 ( 0.000 -0.931 -0.321) 0.985 1.291 ( 0.000 0.563 0.520) 0.767 1.407 ( 0.000 0.598 -5.478) 5.511 1.698 ( 0.000 0.712 -1.595) 1.746 1.756 ( 0.000 -0.071 -3.911) 3.911 1.810 ( 0.000 0.135 -4.613) 4.615 1.981 ( 0.000 -0.005 16.086) 16.086 2.064 ( 0.000 1.893 2.273) 2.959 2.131 ( 0.000 3.209 9.060) 9.611 2.277 ( 0.000 0.054 1.854) 1.855 2.376 ( 0.000 -2.519 -0.624) 2.596 2.423 ( 0.000 0.464 -0.680) 0.823 2.485 ( 0.000 3.148 3.674) 4.839 2.568 ( 0.000 -0.068 3.311) 3.311 2.734 ( 0.000 -3.157 -1.026) 3.320 2.898 ( 0.000 -0.311 0.286) 0.423 3.361 ( 0.000 -0.648 -3.377) 3.439 3.540 ( 0.000 0.206 -3.681) 3.686 3.683 ( 0.000 -0.117 1.106) 1.112 3.684 ( 0.000 -0.156 -6.290) 6.292 3.993 ( 0.000 0.616 -0.354) 0.710 4.435 ( 0.000 -0.445 -0.374) 0.582 4.470 ( 0.000 0.040 1.306) 1.306 4.496 ( 0.000 0.007 -2.275) 2.275 4.889 ( 0.000 -0.031 0.222) 0.224 4.902 ( 0.000 0.489 3.588) 3.621 5.188 ( 0.000 -0.205 2.139) 2.149 5.384 ( 0.000 0.174 4.068) 4.072 5.423 ( 0.000 -0.012 -0.279) 0.279 5.593 ( 0.000 -0.014 2.737) 2.737 5.656 ( 0.000 0.009 0.988) 0.988 5.698 ( 0.000 0.075 -2.905) 2.906 5.742 ( 0.000 0.012 0.509) 0.509 5.947 ( 0.000 -0.182 -1.413) 1.425 5.962 ( 0.000 0.042 -0.807) 0.808 6.061 ( 0.000 -0.082 1.510) 1.512 7.555 ( 0.000 -0.455 2.217) 2.264 7.695 ( 0.000 0.291 1.582) 1.609 8.314 ( 0.000 0.466 -0.603) 0.762 8.369 ( 0.000 -0.335 -0.642) 0.724 8.407 ( 0.000 0.433 0.931) 1.027 8.452 ( 0.000 -0.333 -0.704) 0.778 8.687 ( 0.000 -0.269 -0.348) 0.440 8.702 ( 0.000 -0.290 -1.670) 1.695 ======================= Grid point 22 (14/100) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 4.664 -0.206 3.472) 5.819 0.851 ( 0.105 0.443 7.144) 7.158 0.961 ( 5.098 -0.675 -4.071) 6.559 1.066 ( 9.735 0.011 4.451) 10.704 1.261 ( 3.617 -0.888 -0.458) 3.753 1.330 ( 3.512 0.533 0.400) 3.575 1.409 ( 1.266 0.182 -4.424) 4.605 1.715 ( 1.441 0.526 -2.933) 3.310 1.755 ( 0.165 -0.247 -2.386) 2.405 1.821 ( 0.917 1.265 -2.709) 3.128 1.997 ( 0.700 0.552 11.367) 11.402 2.051 ( -0.814 0.958 3.139) 3.382 2.123 ( -0.545 2.199 9.839) 10.096 2.248 ( -2.680 1.094 2.223) 3.650 2.372 ( 0.242 -1.430 -0.083) 1.453 2.454 ( 2.309 -0.573 0.572) 2.447 2.499 ( 1.134 1.990 2.148) 3.140 2.579 ( 1.263 0.475 2.893) 3.193 2.725 ( -0.643 -2.942 -0.515) 3.055 2.892 ( -0.699 -0.204 0.157) 0.744 3.364 ( 0.333 -0.615 -3.700) 3.766 3.526 ( -1.379 0.269 -3.830) 4.080 3.691 ( 0.774 -0.187 -5.608) 5.664 3.711 ( 2.720 -0.153 0.833) 2.849 3.989 ( -0.269 0.489 -0.403) 0.688 4.397 ( -3.503 -0.509 0.127) 3.542 4.474 ( -0.103 0.085 0.464) 0.483 4.490 ( -0.522 0.166 -1.818) 1.898 4.892 ( 0.277 -0.057 0.740) 0.792 4.903 ( 0.170 0.462 3.184) 3.222 5.188 ( 0.076 -0.192 2.020) 2.030 5.346 ( -2.772 0.081 2.104) 3.480 5.454 ( 2.059 0.074 1.782) 2.724 5.584 ( -0.901 -0.002 2.807) 2.948 5.666 ( 0.930 0.011 0.952) 1.331 5.702 ( 0.418 0.043 -2.816) 2.847 5.741 ( -0.067 0.019 0.371) 0.377 5.903 ( -2.879 -0.111 -1.840) 3.419 5.995 ( 1.780 -0.005 -0.349) 1.814 6.059 ( -0.167 -0.072 1.470) 1.481 7.557 ( 0.187 -0.402 2.174) 2.218 7.683 ( -1.225 0.292 1.627) 2.057 8.307 ( -0.735 0.393 -0.537) 0.992 8.349 ( -1.820 -0.249 -0.552) 1.919 8.415 ( 0.773 0.413 0.817) 1.198 8.464 ( 0.973 -0.412 -0.783) 1.315 8.679 ( -0.879 -0.367 -0.480) 1.067 8.689 ( -1.179 -0.140 -1.146) 1.650 ======================= Grid point 23 (15/100) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 1.605 -2.460 0.228) 2.946 0.875 ( 2.168 0.453 3.054) 3.773 1.074 ( 6.498 0.703 -0.867) 6.593 1.239 ( 6.253 0.066 2.398) 6.697 1.328 ( 3.042 -0.452 -2.072) 3.708 1.370 ( 1.354 1.168 -0.964) 2.031 1.525 ( 10.243 -0.522 0.926) 10.298 1.736 ( 0.695 -0.370 -6.097) 6.148 1.771 ( 1.512 0.375 1.279) 2.016 1.833 ( 0.031 1.594 -0.912) 1.836 1.976 ( -2.065 3.356 3.748) 5.439 2.058 ( 0.815 -1.523 6.076) 6.317 2.116 ( -0.376 -0.128 8.889) 8.898 2.192 ( -3.007 2.599 3.737) 5.455 2.390 ( 1.537 -0.508 0.699) 1.763 2.483 ( 0.431 0.426 2.787) 2.852 2.518 ( 0.986 -1.674 0.201) 1.953 2.612 ( 1.844 1.207 2.189) 3.106 2.726 ( 1.141 -2.044 0.067) 2.342 2.872 ( -1.481 0.054 -0.122) 1.487 3.375 ( 0.924 -0.448 -4.388) 4.507 3.491 ( -2.293 0.344 -4.175) 4.776 3.713 ( 1.512 -0.216 -4.229) 4.496 3.765 ( 2.250 -0.149 0.189) 2.262 3.998 ( 1.843 0.113 -0.332) 1.876 4.311 ( -5.578 -0.549 0.320) 5.614 4.463 ( -0.797 0.037 -0.678) 1.047 4.481 ( -0.474 0.575 -0.633) 0.978 4.896 ( 0.140 -0.081 1.911) 1.917 4.908 ( 0.328 0.379 2.319) 2.372 5.193 ( 0.583 -0.155 1.695) 1.799 5.294 ( -2.716 0.018 1.369) 3.042 5.489 ( 1.592 0.102 2.704) 3.140 5.563 ( -1.239 0.029 2.975) 3.223 5.687 ( 1.183 0.004 0.844) 1.453 5.713 ( 0.664 -0.030 -1.967) 2.076 5.741 ( 0.168 0.044 -0.520) 0.548 5.847 ( -2.971 -0.084 -2.382) 3.809 6.023 ( 1.146 0.020 0.272) 1.177 6.055 ( -0.279 -0.043 1.347) 1.376 7.564 ( 0.663 -0.258 2.066) 2.185 7.652 ( -1.940 0.257 1.727) 2.610 8.290 ( -0.861 0.226 -0.434) 0.991 8.313 ( -1.852 -0.144 -0.450) 1.911 8.433 ( 1.124 0.304 0.531) 1.279 8.479 ( 0.386 -0.343 -0.711) 0.879 8.657 ( -1.196 -0.380 -0.563) 1.375 8.667 ( -1.043 -0.160 -0.428) 1.139 ======================= Grid point 24 (16/100) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.347 -3.406 -1.944) 3.937 0.909 ( 1.058 0.281 0.792) 1.351 1.189 ( 5.424 1.130 1.465) 5.731 1.266 ( -2.249 0.540 1.762) 2.907 1.380 ( 2.000 0.147 -2.883) 3.512 1.398 ( 0.931 0.609 -1.420) 1.804 1.702 ( 6.103 1.048 2.722) 6.764 1.747 ( 0.766 -0.376 -3.772) 3.867 1.794 ( -0.341 0.394 2.914) 2.960 1.831 ( 0.920 0.565 -3.676) 3.831 1.945 ( -1.067 1.014 3.807) 4.082 2.059 ( -0.859 2.514 1.793) 3.206 2.103 ( -0.565 -1.395 6.761) 6.926 2.152 ( -0.948 0.930 7.514) 7.631 2.420 ( 1.309 0.045 1.614) 2.078 2.476 ( -0.745 1.251 1.745) 2.273 2.534 ( 0.527 -3.460 1.158) 3.687 2.635 ( 0.543 0.493 2.719) 2.816 2.766 ( 2.520 -0.767 -0.501) 2.681 2.837 ( -2.017 0.370 -0.211) 2.061 3.401 ( 1.770 -0.144 -4.870) 5.184 3.445 ( -2.411 0.281 -4.491) 5.105 3.745 ( 1.705 -0.287 -2.458) 3.005 3.778 ( -0.701 -0.023 -1.343) 1.515 4.072 ( 5.739 -0.295 0.107) 5.748 4.193 ( -6.713 -0.479 0.305) 6.737 4.451 ( -0.379 0.055 -0.802) 0.889 4.474 ( -0.235 0.792 -0.373) 0.907 4.898 ( 0.048 -0.149 2.179) 2.185 4.913 ( 0.127 0.370 2.339) 2.371 5.212 ( 1.426 -0.106 1.334) 1.955 5.247 ( -2.214 -0.042 1.166) 2.503 5.515 ( 1.278 0.090 3.067) 3.324 5.539 ( -1.256 0.068 3.103) 3.349 5.707 ( 0.899 -0.022 0.722) 1.153 5.719 ( -0.210 -0.037 0.296) 0.365 5.755 ( 1.525 0.019 -2.652) 3.060 5.795 ( -2.525 -0.035 -2.779) 3.755 6.039 ( 0.647 0.018 0.770) 1.006 6.049 ( -0.388 -0.008 1.123) 1.188 7.583 ( 1.372 -0.058 1.946) 2.382 7.615 ( -1.936 0.136 1.835) 2.671 8.279 ( -0.228 0.053 -0.373) 0.440 8.286 ( -0.911 -0.047 -0.403) 0.997 8.454 ( 0.951 0.010 0.088) 0.955 8.477 ( -0.459 0.072 -0.268) 0.536 8.642 ( -0.307 -0.486 -0.469) 0.742 8.652 ( -0.540 -0.252 -0.255) 0.648 ======================= Grid point 28 (17/100) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 -0.361 -2.305) 2.333 0.775 ( 0.000 0.354 -0.340) 0.491 1.028 ( 0.000 -0.481 1.748) 1.813 1.063 ( 0.000 -0.185 6.312) 6.314 1.215 ( 0.000 -0.389 0.172) 0.426 1.303 ( 0.000 0.117 0.306) 0.327 1.324 ( 0.000 0.486 -2.675) 2.719 1.672 ( 0.000 0.978 -3.113) 3.263 1.682 ( 0.000 0.212 -0.390) 0.444 1.741 ( 0.000 0.115 -2.073) 2.076 2.087 ( 0.000 2.197 0.188) 2.205 2.156 ( 0.000 -3.070 4.259) 5.250 2.199 ( 0.000 0.348 -2.192) 2.219 2.307 ( 0.000 0.023 0.863) 0.863 2.414 ( 0.000 0.239 -0.313) 0.394 2.492 ( 0.000 1.321 5.652) 5.804 2.585 ( 0.000 2.164 5.036) 5.481 2.657 ( 0.000 -1.312 2.946) 3.225 2.715 ( 0.000 -1.057 2.029) 2.288 2.897 ( 0.000 -0.154 -0.094) 0.181 3.239 ( 0.000 -0.790 -5.907) 5.960 3.444 ( 0.000 0.166 -4.389) 4.392 3.624 ( 0.000 0.075 -0.784) 0.788 3.699 ( 0.000 -0.057 0.449) 0.452 3.999 ( 0.000 0.109 0.383) 0.398 4.425 ( 0.000 -0.204 -0.299) 0.362 4.466 ( 0.000 0.043 -0.793) 0.795 4.489 ( 0.000 0.018 0.511) 0.511 4.892 ( 0.000 -0.011 0.086) 0.087 4.955 ( 0.000 0.228 1.363) 1.382 5.215 ( 0.000 -0.104 0.751) 0.758 5.419 ( 0.000 -0.005 -0.113) 0.113 5.453 ( 0.000 0.076 2.281) 2.282 5.636 ( 0.000 0.033 1.252) 1.253 5.648 ( 0.000 0.017 -1.757) 1.757 5.671 ( 0.000 0.002 0.436) 0.436 5.749 ( 0.000 0.006 0.206) 0.207 5.922 ( 0.000 -0.087 -0.774) 0.779 5.950 ( 0.000 0.019 -0.368) 0.368 6.081 ( 0.000 -0.032 0.548) 0.549 7.587 ( 0.000 -0.213 0.961) 0.984 7.720 ( 0.000 0.110 0.639) 0.649 8.308 ( 0.000 0.209 -0.209) 0.295 8.356 ( 0.000 -0.147 -0.404) 0.430 8.424 ( 0.000 0.201 0.522) 0.560 8.439 ( 0.000 -0.163 -0.432) 0.461 8.670 ( 0.000 -0.183 -0.620) 0.646 8.688 ( 0.000 0.028 -0.172) 0.174 ======================= Grid point 29 (18/100) ======================= q-point: ( 0.14 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.720 0.157 0.294) 0.793 0.773 ( 3.048 -0.430 -3.587) 4.726 1.068 ( 1.630 -0.273 4.894) 5.166 1.125 ( 8.420 -0.253 1.243) 8.515 1.267 ( 4.241 -0.175 1.546) 4.517 1.339 ( 2.143 0.494 -0.901) 2.377 1.358 ( 5.975 -0.137 -0.097) 5.977 1.627 ( -2.231 0.521 -3.831) 4.464 1.726 ( 1.640 0.222 -1.011) 1.939 1.770 ( 3.017 0.793 -1.560) 3.488 2.064 ( -2.164 2.222 0.154) 3.105 2.161 ( 0.398 -3.228 4.053) 5.196 2.193 ( -0.545 0.357 -1.237) 1.399 2.283 ( -2.347 0.461 0.196) 2.400 2.439 ( 1.985 -0.229 -0.066) 1.999 2.503 ( 1.252 1.057 5.485) 5.724 2.587 ( 0.171 1.981 4.467) 4.889 2.662 ( 0.553 -0.980 3.495) 3.672 2.715 ( 0.113 -1.034 1.752) 2.037 2.890 ( -0.773 -0.092 -0.113) 0.787 3.239 ( 0.075 -0.707 -5.914) 5.956 3.428 ( -1.659 0.200 -4.481) 4.783 3.638 ( 1.468 0.049 -0.648) 1.605 3.726 ( 2.599 -0.091 0.449) 2.639 3.993 ( -0.508 0.070 0.300) 0.594 4.392 ( -3.240 -0.235 -0.183) 3.254 4.460 ( -0.520 0.048 -0.668) 0.848 4.490 ( -0.064 0.106 0.355) 0.376 4.898 ( 0.655 -0.020 0.149) 0.672 4.953 ( -0.134 0.213 1.308) 1.331 5.214 ( -0.072 -0.098 0.716) 0.727 5.369 ( -3.265 0.011 0.428) 3.293 5.499 ( 2.835 0.061 1.931) 3.431 5.628 ( -0.711 0.032 1.353) 1.529 5.650 ( 0.277 0.002 -1.952) 1.972 5.680 ( 0.859 0.005 0.417) 0.955 5.747 ( -0.162 0.006 0.201) 0.258 5.872 ( -3.402 -0.055 -0.961) 3.536 5.989 ( 2.289 -0.003 -0.214) 2.299 6.079 ( -0.225 -0.028 0.531) 0.578 7.588 ( 0.147 -0.186 0.942) 0.971 7.708 ( -1.152 0.113 0.663) 1.333 8.301 ( -0.696 0.181 -0.189) 0.744 8.338 ( -1.683 -0.121 -0.359) 1.725 8.430 ( 0.576 0.194 0.438) 0.749 8.450 ( 0.944 -0.188 -0.412) 1.047 8.662 ( -0.798 -0.151 -0.533) 0.972 8.680 ( -0.819 -0.012 -0.149) 0.832 ======================= Grid point 30 (19/100) ======================= q-point: ( 0.29 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -1.682 -0.917 -1.991) 2.763 0.850 ( 2.993 0.317 -1.922) 3.571 1.141 ( 5.847 -0.309 2.919) 6.542 1.265 ( 5.423 -0.091 0.003) 5.424 1.330 ( 2.601 0.119 2.484) 3.599 1.397 ( 3.207 0.229 2.698) 4.197 1.535 ( 9.403 -0.143 -1.164) 9.476 1.602 ( 1.367 0.446 -4.823) 5.033 1.740 ( 0.312 0.401 -2.535) 2.585 1.830 ( 2.718 0.859 0.383) 2.877 2.025 ( -1.428 2.606 0.125) 2.974 2.156 ( -2.784 -1.031 2.454) 3.852 2.175 ( -0.296 -1.951 2.393) 3.101 2.237 ( -1.777 0.342 -2.073) 2.752 2.470 ( 1.385 -0.037 1.242) 1.861 2.537 ( 1.927 -0.060 4.905) 5.270 2.589 ( -0.129 1.485 3.752) 4.037 2.677 ( 1.047 -0.364 3.770) 3.930 2.727 ( 1.313 -0.825 1.016) 1.854 2.869 ( -1.443 0.070 -0.086) 1.448 3.246 ( 0.806 -0.469 -5.861) 5.935 3.386 ( -2.719 0.242 -4.716) 5.449 3.676 ( 2.500 -0.009 -0.338) 2.522 3.775 ( 1.788 -0.118 0.462) 1.851 3.997 ( 1.671 -0.042 0.079) 1.673 4.309 ( -5.472 -0.253 -0.082) 5.478 4.450 ( -0.546 0.061 -0.423) 0.694 4.484 ( -0.475 0.253 0.195) 0.573 4.913 ( 0.788 -0.039 0.353) 0.864 4.950 ( -0.172 0.181 1.135) 1.162 5.216 ( 0.324 -0.081 0.616) 0.700 5.310 ( -2.931 -0.004 0.378) 2.955 5.545 ( 2.029 0.073 2.381) 3.130 5.612 ( -0.939 0.038 1.602) 1.857 5.661 ( 1.046 -0.029 -2.287) 2.515 5.699 ( 1.086 -0.000 0.360) 1.144 5.743 ( -0.310 0.006 0.178) 0.358 5.807 ( -3.480 -0.042 -1.336) 3.728 6.025 ( 1.591 0.006 0.038) 1.591 6.073 ( -0.404 -0.016 0.480) 0.628 7.594 ( 0.609 -0.114 0.895) 1.088 7.679 ( -1.856 0.106 0.716) 1.993 8.285 ( -0.859 0.110 -0.161) 0.881 8.303 ( -1.732 -0.081 -0.288) 1.757 8.443 ( 0.750 0.120 0.257) 0.802 8.467 ( 0.679 -0.126 -0.313) 0.758 8.645 ( -0.916 -0.139 -0.342) 0.987 8.661 ( -0.993 -0.078 -0.131) 1.005 ======================= Grid point 31 (20/100) ======================= q-point: ( 0.43 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -0.703 -1.354 -2.844) 3.227 0.883 ( 0.788 0.374 -1.623) 1.843 1.255 ( 5.233 -0.082 1.834) 5.545 1.316 ( -0.083 0.126 0.385) 0.413 1.374 ( 1.697 -0.121 4.113) 4.451 1.429 ( 0.166 0.321 4.311) 4.327 1.575 ( 0.602 0.102 -8.271) 8.293 1.671 ( -0.311 0.678 -5.272) 5.324 1.822 ( 6.241 0.268 1.692) 6.472 1.874 ( 4.091 0.744 2.152) 4.682 2.010 ( -1.428 2.657 1.258) 3.269 2.058 ( -5.635 0.276 -0.313) 5.651 2.183 ( 0.583 -2.426 1.606) 2.967 2.215 ( -0.805 -0.977 -0.724) 1.458 2.493 ( 0.853 0.980 1.727) 2.161 2.563 ( 0.942 -0.525 4.589) 4.714 2.580 ( -0.741 0.161 4.193) 4.261 2.697 ( 0.730 -0.431 3.184) 3.295 2.759 ( 1.592 -0.146 0.102) 1.602 2.839 ( -1.388 0.232 0.280) 1.435 3.272 ( 1.832 -0.180 -5.672) 5.963 3.332 ( -2.668 0.207 -5.005) 5.675 3.727 ( 2.746 -0.074 0.012) 2.748 3.774 ( -1.646 -0.085 0.287) 1.673 4.070 ( 5.790 -0.168 -0.033) 5.792 4.193 ( -6.693 -0.229 -0.035) 6.697 4.442 ( -0.202 0.056 -0.205) 0.293 4.476 ( -0.292 0.364 0.073) 0.472 4.924 ( 0.348 -0.060 0.654) 0.743 4.948 ( -0.088 0.163 0.879) 0.899 5.230 ( 1.203 -0.056 0.479) 1.296 5.262 ( -2.183 -0.028 0.381) 2.216 5.574 ( 1.177 0.067 2.370) 2.647 5.594 ( -0.948 0.055 1.974) 2.191 5.692 ( 2.154 -0.054 -2.073) 2.990 5.718 ( 0.665 -0.031 0.282) 0.722 5.735 ( -0.516 0.017 0.082) 0.522 5.746 ( -2.816 -0.008 -1.762) 3.322 6.049 ( 0.975 0.008 0.243) 1.005 6.064 ( -0.602 -0.002 0.388) 0.716 7.612 ( 1.322 -0.021 0.836) 1.564 7.643 ( -1.875 0.061 0.777) 2.031 8.274 ( -0.272 0.029 -0.168) 0.321 8.278 ( -0.826 -0.035 -0.219) 0.855 8.455 ( 0.403 -0.034 0.003) 0.404 8.474 ( 0.131 0.073 -0.083) 0.172 8.632 ( -0.352 -0.226 -0.246) 0.485 8.647 ( -0.445 -0.085 -0.106) 0.465 ======================= Grid point 70 (21/100) ======================= q-point: ( 0.00 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 0.000 9.896) 9.896 0.535 ( 0.000 0.000 16.251) 16.251 0.881 ( 0.000 0.000 3.607) 3.607 1.100 ( 0.000 -0.000 -6.415) 6.415 1.238 ( 0.000 -0.000 -0.220) 0.220 1.262 ( 0.000 0.000 0.856) 0.856 1.352 ( 0.000 0.000 23.942) 23.942 1.654 ( 0.000 -0.000 -0.926) 0.926 1.707 ( 0.000 0.000 11.889) 11.889 1.736 ( 0.000 -0.000 -3.463) 3.463 1.910 ( 0.000 -0.000 -5.130) 5.130 2.022 ( 0.000 -0.000 -3.848) 3.848 2.050 ( 0.000 -0.000 -1.683) 1.683 2.243 ( 0.000 0.000 1.407) 1.407 2.355 ( 0.000 0.000 3.876) 3.876 2.428 ( 0.000 -0.000 -0.288) 0.288 2.476 ( 0.000 -0.000 -1.782) 1.782 2.530 ( 0.000 0.000 0.522) 0.522 2.789 ( 0.000 -0.000 -1.222) 1.222 2.886 ( 0.000 0.000 1.281) 1.281 3.365 ( 0.000 0.000 1.881) 1.881 3.563 ( 0.000 0.000 1.036) 1.036 3.660 ( 0.000 0.000 1.212) 1.212 3.866 ( 0.000 -0.000 -10.490) 10.490 4.005 ( 0.000 -0.000 -1.700) 1.700 4.437 ( 0.000 0.000 0.985) 0.985 4.441 ( 0.000 0.000 1.503) 1.503 4.554 ( 0.000 -0.000 -3.335) 3.335 4.814 ( 0.000 0.000 4.437) 4.437 4.884 ( 0.000 0.000 0.254) 0.254 5.137 ( 0.000 0.000 3.102) 3.102 5.302 ( 0.000 0.000 3.737) 3.737 5.429 ( 0.000 -0.000 -0.301) 0.301 5.541 ( 0.000 0.000 2.447) 2.447 5.636 ( 0.000 0.000 0.980) 0.980 5.730 ( 0.000 0.000 0.552) 0.552 5.753 ( 0.000 -0.000 -2.636) 2.636 5.975 ( 0.000 -0.000 -1.137) 1.137 5.977 ( 0.000 -0.000 -0.756) 0.756 6.026 ( 0.000 0.000 2.029) 2.029 7.514 ( 0.000 0.000 2.249) 2.249 7.657 ( 0.000 0.000 1.768) 1.768 8.323 ( 0.000 -0.000 -0.751) 0.751 8.381 ( 0.000 0.000 1.060) 1.060 8.383 ( 0.000 -0.000 -0.306) 0.306 8.471 ( 0.000 -0.000 -0.792) 0.792 8.693 ( 0.000 -0.000 -0.102) 0.102 8.752 ( 0.000 -0.000 -2.457) 2.457 ======================= Grid point 71 (22/100) ======================= q-point: ( 0.14 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 3.997 0.000 14.763) 15.294 0.634 ( 10.943 0.000 5.747) 12.360 0.990 ( 10.051 0.000 2.861) 10.450 1.124 ( 2.294 -0.000 -6.560) 6.949 1.280 ( 4.071 -0.000 -0.573) 4.111 1.323 ( 4.929 0.000 1.017) 5.033 1.383 ( 4.185 0.000 17.875) 18.358 1.643 ( -0.966 0.000 0.098) 0.971 1.679 ( -2.104 0.000 10.348) 10.560 1.775 ( 2.982 -0.000 -0.803) 3.088 1.938 ( 2.389 -0.000 -4.282) 4.904 2.021 ( -0.253 -0.000 -3.672) 3.681 2.023 ( -2.364 -0.000 -1.391) 2.743 2.206 ( -3.179 0.000 0.863) 3.294 2.382 ( 2.056 0.000 3.794) 4.315 2.416 ( -0.305 -0.000 -0.498) 0.584 2.520 ( 3.297 -0.000 -1.409) 3.586 2.535 ( 0.567 0.000 0.548) 0.788 2.769 ( -1.651 -0.000 -0.521) 1.731 2.883 ( -0.419 0.000 1.008) 1.092 3.373 ( 0.891 0.000 1.749) 1.963 3.550 ( -1.339 0.000 1.135) 1.755 3.696 ( 3.470 0.000 0.692) 3.538 3.862 ( -0.417 -0.000 -9.944) 9.953 4.003 ( -0.155 -0.000 -1.646) 1.654 4.385 ( -3.737 0.000 1.708) 4.109 4.463 ( 0.659 0.000 0.400) 0.771 4.543 ( -1.117 -0.000 -3.258) 3.444 4.816 ( 0.225 0.000 4.456) 4.462 4.882 ( -0.290 0.000 0.770) 0.822 5.140 ( 0.433 0.000 2.839) 2.872 5.289 ( -1.359 0.000 3.131) 3.413 5.435 ( 0.526 0.000 0.364) 0.639 5.529 ( -1.093 0.000 2.610) 2.830 5.646 ( 1.006 0.000 0.948) 1.382 5.726 ( -0.406 0.000 0.417) 0.582 5.761 ( 0.822 -0.000 -2.510) 2.641 5.941 ( -2.247 -0.000 -1.716) 2.827 6.000 ( 0.961 -0.000 -0.050) 0.962 6.025 ( -0.094 0.000 1.993) 1.996 7.516 ( 0.229 0.000 2.195) 2.207 7.644 ( -1.283 0.000 1.792) 2.204 8.314 ( -0.807 -0.000 -0.612) 1.013 8.359 ( -2.057 -0.000 -0.099) 2.059 8.392 ( 1.076 0.000 0.879) 1.389 8.488 ( 1.187 -0.000 -1.081) 1.605 8.688 ( -0.571 -0.000 -0.148) 0.590 8.721 ( -2.758 -0.000 -1.232) 3.021 ======================= Grid point 72 (23/100) ======================= q-point: ( 0.29 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 6.284 0.000 11.223) 12.862 0.788 ( 5.063 0.000 3.581) 6.202 1.176 ( 7.593 0.000 5.530) 9.394 1.177 ( 3.101 -0.000 -6.670) 7.355 1.367 ( 4.507 -0.000 -1.032) 4.623 1.405 ( 3.820 -0.000 -2.322) 4.470 1.509 ( 6.948 0.000 8.262) 10.795 1.634 ( -2.567 0.000 12.433) 12.695 1.637 ( 1.997 0.000 4.553) 4.972 1.833 ( 2.943 -0.000 -0.739) 3.035 1.956 ( -1.146 -0.000 -3.493) 3.677 2.007 ( 1.462 -0.000 -1.116) 1.839 2.007 ( -1.423 -0.000 -2.456) 2.838 2.142 ( -3.452 -0.000 -0.674) 3.518 2.414 ( 1.255 0.000 3.379) 3.605 2.421 ( 0.618 -0.000 -0.283) 0.679 2.551 ( 1.050 0.000 0.571) 1.195 2.570 ( 1.660 -0.000 -0.578) 1.758 2.754 ( 0.650 -0.000 -0.359) 0.743 2.869 ( -1.078 0.000 0.330) 1.127 3.397 ( 1.592 0.000 1.410) 2.127 3.517 ( -2.099 0.000 1.083) 2.362 3.773 ( 4.077 -0.000 -0.705) 4.138 3.853 ( -0.518 -0.000 -8.408) 8.424 4.010 ( 1.374 -0.000 -1.173) 1.806 4.298 ( -5.500 0.000 1.677) 5.750 4.469 ( 0.156 -0.000 -0.558) 0.579 4.516 ( -1.540 -0.000 -2.954) 3.331 4.823 ( 0.549 0.000 4.374) 4.408 4.872 ( -0.738 0.000 1.963) 2.097 5.154 ( 1.086 0.000 2.249) 2.498 5.256 ( -2.001 0.000 2.228) 2.995 5.447 ( 0.722 0.000 1.422) 1.595 5.505 ( -1.338 0.000 2.699) 3.012 5.669 ( 1.301 0.000 0.873) 1.567 5.717 ( -0.470 0.000 0.513) 0.695 5.781 ( 1.290 -0.000 -2.599) 2.902 5.895 ( -2.546 -0.000 -2.188) 3.357 6.013 ( 0.480 0.000 0.665) 0.820 6.023 ( -0.115 0.000 1.877) 1.880 7.525 ( 0.691 0.000 2.076) 2.188 7.612 ( -1.972 0.000 1.842) 2.699 8.297 ( -0.882 -0.000 -0.438) 0.985 8.320 ( -1.921 -0.000 -0.062) 1.922 8.418 ( 1.597 0.000 0.579) 1.699 8.500 ( -0.124 -0.000 -0.974) 0.982 8.673 ( -1.866 -0.000 -0.190) 1.876 8.674 ( -0.782 -0.000 -0.248) 0.820 ======================= Grid point 73 (24/100) ======================= q-point: ( 0.43 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 4.702 0.000 7.340) 8.717 0.833 ( -0.174 0.000 4.432) 4.435 1.233 ( 2.599 -0.000 -5.017) 5.651 1.254 ( 1.057 0.000 2.207) 2.447 1.427 ( 1.594 0.000 0.130) 1.600 1.438 ( 0.034 -0.000 -2.432) 2.432 1.570 ( 1.100 0.000 6.266) 6.361 1.592 ( -1.619 0.000 10.761) 10.882 1.773 ( 9.404 0.000 7.941) 12.308 1.872 ( 0.315 0.000 2.376) 2.397 1.935 ( -0.795 -0.000 -4.683) 4.750 1.956 ( -3.763 -0.000 -2.306) 4.413 2.041 ( 1.896 -0.000 -1.313) 2.306 2.082 ( -2.683 -0.000 -1.935) 3.308 2.429 ( 0.381 0.000 2.162) 2.195 2.430 ( 0.233 0.000 0.649) 0.690 2.571 ( 0.915 0.000 0.515) 1.049 2.582 ( -0.175 0.000 0.266) 0.318 2.791 ( 2.726 -0.000 -0.727) 2.822 2.839 ( -2.150 -0.000 -0.391) 2.185 3.432 ( 2.096 0.000 1.072) 2.354 3.474 ( -2.337 0.000 0.975) 2.532 3.828 ( 1.616 -0.000 -3.519) 3.872 3.844 ( -0.459 -0.000 -6.204) 6.221 4.070 ( 5.054 0.000 0.296) 5.062 4.183 ( -6.457 0.000 1.260) 6.578 4.474 ( 0.499 -0.000 -1.498) 1.578 4.490 ( -1.186 -0.000 -2.346) 2.629 4.837 ( 0.884 0.000 3.974) 4.071 4.855 ( -1.002 0.000 3.156) 3.311 5.181 ( 1.713 0.000 1.791) 2.479 5.217 ( -2.060 0.000 1.757) 2.708 5.462 ( 0.909 0.000 2.145) 2.330 5.481 ( -1.174 0.000 2.538) 2.796 5.691 ( 1.046 0.000 0.785) 1.308 5.707 ( -0.649 0.000 0.674) 0.936 5.810 ( 1.773 -0.000 -2.663) 3.199 5.848 ( -2.295 -0.000 -2.519) 3.407 6.019 ( 0.161 0.000 1.239) 1.249 6.021 ( -0.085 0.000 1.642) 1.644 7.544 ( 1.353 0.000 1.966) 2.387 7.575 ( -1.913 0.000 1.896) 2.693 8.286 ( -0.217 -0.000 -0.297) 0.368 8.292 ( -0.932 -0.000 -0.171) 0.947 8.451 ( 1.800 0.000 0.206) 1.812 8.483 ( -1.515 -0.000 -0.328) 1.551 8.655 ( -0.143 -0.000 -0.233) 0.274 8.661 ( -0.587 -0.000 -0.313) 0.665 ======================= Grid point 77 (25/100) ======================= q-point: ( 0.00 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.000 0.643 6.056) 6.090 0.848 ( 0.000 0.466 14.371) 14.378 0.923 ( 0.000 -0.862 -9.991) 10.028 0.968 ( 0.000 -0.286 4.768) 4.777 1.237 ( 0.000 -1.426 0.267) 1.450 1.278 ( 0.000 1.269 0.365) 1.321 1.401 ( 0.000 0.290 -5.863) 5.870 1.692 ( 0.000 0.295 -1.281) 1.315 1.759 ( 0.000 -0.274 -5.013) 5.021 1.809 ( 0.000 0.069 -4.711) 4.712 1.970 ( 0.000 1.106 13.670) 13.715 2.065 ( 0.000 -1.477 7.113) 7.265 2.096 ( 0.000 2.559 9.455) 9.796 2.278 ( 0.000 -0.060 1.928) 1.929 2.408 ( 0.000 -2.773 -1.283) 3.055 2.418 ( 0.000 0.242 -0.682) 0.724 2.447 ( 0.000 2.988 2.767) 4.072 2.568 ( 0.000 0.021 4.044) 4.044 2.760 ( 0.000 -1.194 -1.477) 1.900 2.901 ( 0.000 -0.125 0.249) 0.279 3.366 ( 0.000 -0.178 -2.920) 2.926 3.539 ( 0.000 0.013 -3.778) 3.778 3.684 ( 0.000 -0.046 1.092) 1.093 3.685 ( 0.000 -0.037 -6.608) 6.608 3.988 ( 0.000 0.243 -0.004) 0.244 4.439 ( 0.000 -0.175 -0.436) 0.470 4.470 ( 0.000 0.016 1.312) 1.312 4.496 ( 0.000 0.001 -2.325) 2.325 4.889 ( 0.000 -0.012 0.212) 0.213 4.898 ( 0.000 0.193 3.666) 3.671 5.189 ( 0.000 -0.086 2.117) 2.119 5.383 ( 0.000 0.077 4.115) 4.116 5.423 ( 0.000 -0.005 -0.281) 0.281 5.593 ( 0.000 -0.010 2.669) 2.669 5.656 ( 0.000 0.004 0.993) 0.993 5.698 ( 0.000 0.031 -2.868) 2.869 5.741 ( 0.000 0.005 0.510) 0.510 5.949 ( 0.000 -0.074 -1.451) 1.453 5.961 ( 0.000 0.016 -0.799) 0.799 6.061 ( 0.000 -0.032 1.487) 1.488 7.559 ( 0.000 -0.196 2.152) 2.161 7.693 ( 0.000 0.132 1.659) 1.664 8.310 ( 0.000 0.177 -0.506) 0.536 8.372 ( 0.000 -0.129 -0.714) 0.726 8.404 ( 0.000 0.153 1.055) 1.066 8.455 ( 0.000 -0.113 -0.799) 0.807 8.690 ( 0.000 -0.130 -0.225) 0.260 8.704 ( 0.000 -0.101 -2.066) 2.069 ======================= Grid point 78 (26/100) ======================= q-point: ( 0.14 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 5.922 0.018 3.074) 6.672 0.846 ( 0.167 0.236 9.214) 9.219 0.968 ( 4.350 -0.422 -5.404) 6.950 1.066 ( 9.422 -0.050 4.375) 10.388 1.274 ( 3.443 -1.066 0.180) 3.608 1.319 ( 3.360 0.966 -0.115) 3.498 1.408 ( 1.812 0.098 -4.717) 5.054 1.710 ( 1.684 0.220 -2.327) 2.881 1.764 ( 0.525 -1.003 -3.516) 3.694 1.805 ( -0.114 1.240 -2.564) 2.851 1.976 ( -0.620 1.465 6.244) 6.444 2.065 ( 0.763 -2.177 10.292) 10.547 2.096 ( 0.255 2.309 10.404) 10.660 2.240 ( -3.481 0.372 2.243) 4.158 2.388 ( -0.310 -0.953 -0.797) 1.280 2.455 ( 1.632 0.408 2.499) 3.012 2.484 ( 3.387 0.460 -0.955) 3.549 2.573 ( 0.636 0.291 3.760) 3.825 2.750 ( -0.832 -1.123 -0.983) 1.709 2.894 ( -0.800 -0.073 0.132) 0.814 3.369 ( 0.316 -0.185 -3.311) 3.332 3.524 ( -1.442 0.055 -3.944) 4.200 3.693 ( 0.793 -0.063 -5.977) 6.030 3.713 ( 2.748 -0.052 0.927) 2.901 3.985 ( -0.151 0.191 -0.102) 0.264 4.402 ( -3.459 -0.205 0.069) 3.466 4.473 ( -0.045 0.002 0.697) 0.698 4.488 ( -0.746 0.103 -2.076) 2.208 4.893 ( 0.369 -0.113 0.630) 0.739 4.899 ( 0.125 0.270 3.355) 3.368 5.189 ( 0.063 -0.080 2.001) 2.004 5.345 ( -2.738 0.038 2.158) 3.486 5.454 ( 2.035 0.030 1.766) 2.695 5.584 ( -0.912 -0.004 2.756) 2.903 5.666 ( 0.930 0.004 0.957) 1.334 5.702 ( 0.445 0.018 -2.800) 2.835 5.741 ( -0.074 0.008 0.385) 0.392 5.904 ( -2.886 -0.044 -1.863) 3.436 5.995 ( 1.766 -0.003 -0.348) 1.800 6.060 ( -0.176 -0.028 1.450) 1.461 7.560 ( 0.137 -0.173 2.112) 2.123 7.681 ( -1.220 0.130 1.700) 2.097 8.303 ( -0.675 0.150 -0.459) 0.830 8.351 ( -1.875 -0.094 -0.592) 1.969 8.412 ( 0.801 0.143 0.933) 1.238 8.468 ( 1.004 -0.145 -0.908) 1.361 8.683 ( -0.724 -0.230 -0.329) 0.827 8.690 ( -1.367 0.024 -1.500) 2.029 ======================= Grid point 79 (27/100) ======================= q-point: ( 0.29 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 3.131 -2.205 -0.185) 3.834 0.861 ( 1.459 1.474 3.007) 3.653 1.069 ( 6.016 0.162 -0.416) 6.032 1.239 ( 6.456 0.001 2.499) 6.923 1.338 ( 1.972 -1.097 -1.892) 2.945 1.354 ( 2.001 1.409 -0.905) 2.610 1.528 ( 9.863 -0.090 0.379) 9.871 1.743 ( 1.498 -0.399 -5.613) 5.823 1.778 ( 0.929 -1.429 0.695) 1.841 1.810 ( 0.512 2.111 -1.482) 2.629 1.940 ( -2.276 1.923 2.156) 3.678 2.079 ( -0.205 -1.412 7.220) 7.359 2.116 ( 1.453 0.159 12.529) 12.614 2.167 ( -3.534 1.208 3.635) 5.212 2.397 ( 1.149 -0.505 -0.291) 1.289 2.472 ( 0.070 0.862 2.388) 2.540 2.545 ( 2.640 -2.077 -0.486) 3.394 2.593 ( 1.371 1.635 2.789) 3.512 2.744 ( 0.636 -0.890 -0.208) 1.113 2.871 ( -1.640 0.055 -0.141) 1.647 3.379 ( 0.829 -0.160 -4.143) 4.228 3.488 ( -2.320 0.117 -4.294) 4.882 3.715 ( 1.539 -0.091 -4.461) 4.720 3.766 ( 2.197 -0.039 0.288) 2.216 3.997 ( 2.060 0.038 -0.178) 2.068 4.316 ( -5.586 -0.222 0.246) 5.596 4.466 ( -0.691 -0.351 -0.244) 0.813 4.473 ( -0.731 0.604 -1.023) 1.395 4.898 ( 0.188 -0.306 2.402) 2.428 4.903 ( 0.330 0.416 1.875) 1.949 5.195 ( 0.561 -0.063 1.683) 1.775 5.293 ( -2.687 0.011 1.391) 3.026 5.488 ( 1.589 0.040 2.706) 3.138 5.563 ( -1.257 0.010 2.950) 3.207 5.687 ( 1.190 0.000 0.853) 1.464 5.713 ( 0.697 -0.010 -1.990) 2.108 5.740 ( 0.155 0.017 -0.482) 0.507 5.848 ( -2.990 -0.033 -2.399) 3.833 6.023 ( 1.139 0.007 0.279) 1.173 6.055 ( -0.295 -0.017 1.333) 1.366 7.567 ( 0.577 -0.111 2.020) 2.104 7.650 ( -1.903 0.111 1.784) 2.611 8.288 ( -0.779 0.086 -0.393) 0.877 8.314 ( -1.894 -0.053 -0.463) 1.950 8.431 ( 1.205 0.096 0.636) 1.366 8.481 ( 0.275 -0.116 -0.840) 0.892 8.661 ( -1.248 -0.226 -0.734) 1.466 8.668 ( -0.923 0.013 -0.390) 1.002 ======================= Grid point 80 (28/100) ======================= q-point: ( 0.43 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.728 -4.248 -1.754) 4.654 0.889 ( 0.947 3.028 -0.580) 3.225 1.180 ( 5.457 0.378 2.206) 5.898 1.261 ( -2.703 0.205 2.275) 3.539 1.378 ( 2.139 0.055 -2.573) 3.347 1.392 ( 0.924 0.305 -1.565) 1.843 1.692 ( 5.893 0.451 2.903) 6.585 1.753 ( -0.924 -0.350 -2.216) 2.426 1.797 ( 0.869 -0.676 0.445) 1.188 1.822 ( 0.536 0.724 -4.141) 4.238 1.931 ( 2.415 0.983 2.061) 3.323 2.029 ( -4.779 1.475 1.289) 5.165 2.127 ( 0.241 -1.766 9.891) 10.051 2.143 ( 0.067 0.829 9.867) 9.902 2.424 ( 1.460 -0.510 0.454) 1.611 2.459 ( -1.131 1.175 1.360) 2.124 2.577 ( 0.821 -3.528 1.327) 3.857 2.615 ( 0.711 2.554 2.133) 3.402 2.777 ( 2.522 -0.709 -0.312) 2.638 2.832 ( -2.438 0.354 -0.340) 2.487 3.402 ( 1.685 -0.083 -4.706) 4.999 3.442 ( -2.393 0.127 -4.624) 5.208 3.748 ( 1.840 -0.157 -2.676) 3.252 3.778 ( -0.842 0.046 -1.130) 1.410 4.074 ( 5.872 -0.122 0.097) 5.874 4.198 ( -6.770 -0.193 0.247) 6.778 4.454 ( -0.364 -0.542 -0.624) 0.903 4.463 ( -0.308 0.888 -0.464) 1.048 4.901 ( 0.103 -0.420 2.353) 2.392 4.908 ( 0.091 0.498 2.206) 2.263 5.213 ( 1.404 -0.043 1.325) 1.931 5.247 ( -2.189 -0.014 1.174) 2.484 5.514 ( 1.295 0.034 3.068) 3.331 5.538 ( -1.279 0.028 3.095) 3.349 5.707 ( 0.924 -0.012 0.741) 1.184 5.719 ( -0.242 -0.011 0.313) 0.396 5.755 ( 1.561 0.006 -2.671) 3.094 5.795 ( -2.554 -0.013 -2.785) 3.779 6.039 ( 0.654 0.007 0.774) 1.013 6.049 ( -0.403 -0.003 1.119) 1.189 7.584 ( 1.273 -0.026 1.930) 2.312 7.614 ( -1.856 0.057 1.859) 2.628 8.279 ( -0.154 0.019 -0.367) 0.399 8.286 ( -0.963 -0.016 -0.394) 1.041 8.455 ( 1.226 -0.044 0.190) 1.241 8.476 ( -0.783 0.071 -0.359) 0.864 8.647 ( -0.188 -0.264 -0.480) 0.579 8.653 ( -0.587 -0.024 -0.405) 0.714 ======================= Grid point 84 (29/100) ======================= q-point: ( 0.00 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 0.000 -0.939 -0.709) 1.176 0.763 ( 0.000 1.408 -2.350) 2.740 1.036 ( 0.000 -0.671 1.760) 1.884 1.069 ( 0.000 -0.585 6.641) 6.667 1.230 ( 0.000 -1.946 0.149) 1.952 1.291 ( 0.000 1.711 -0.034) 1.711 1.320 ( 0.000 0.299 -2.037) 2.059 1.660 ( 0.000 0.934 -3.070) 3.209 1.679 ( 0.000 0.184 -0.230) 0.295 1.740 ( 0.000 0.070 -1.911) 1.913 2.057 ( 0.000 2.291 1.743) 2.879 2.185 ( 0.000 -1.899 1.779) 2.601 2.208 ( 0.000 -0.845 -1.022) 1.326 2.309 ( 0.000 -0.288 1.055) 1.094 2.410 ( 0.000 0.415 -0.241) 0.480 2.485 ( 0.000 -0.449 5.563) 5.581 2.553 ( 0.000 3.005 7.209) 7.810 2.673 ( 0.000 -1.215 4.021) 4.200 2.724 ( 0.000 -0.415 -0.614) 0.741 2.899 ( 0.000 -0.113 -0.233) 0.259 3.247 ( 0.000 -0.465 -6.500) 6.517 3.443 ( 0.000 0.030 -4.178) 4.178 3.623 ( 0.000 0.086 -0.735) 0.740 3.699 ( 0.000 -0.037 0.393) 0.395 3.998 ( 0.000 0.073 0.532) 0.536 4.427 ( 0.000 -0.130 -0.509) 0.525 4.465 ( 0.000 0.030 -0.759) 0.760 4.489 ( 0.000 0.011 0.529) 0.529 4.892 ( 0.000 -0.007 0.074) 0.074 4.952 ( 0.000 0.137 1.594) 1.600 5.216 ( 0.000 -0.061 0.644) 0.647 5.419 ( 0.000 -0.003 -0.118) 0.118 5.452 ( 0.000 0.051 2.355) 2.356 5.636 ( 0.000 0.016 1.300) 1.300 5.648 ( 0.000 0.016 -1.759) 1.759 5.671 ( 0.000 0.001 0.439) 0.439 5.749 ( 0.000 0.005 0.212) 0.212 5.923 ( 0.000 -0.059 -0.854) 0.856 5.949 ( 0.000 0.012 -0.349) 0.349 6.081 ( 0.000 -0.020 0.515) 0.515 7.589 ( 0.000 -0.155 0.754) 0.770 7.718 ( 0.000 0.089 0.752) 0.757 8.306 ( 0.000 0.130 -0.005) 0.130 8.358 ( 0.000 -0.090 -0.552) 0.559 8.422 ( 0.000 0.110 0.670) 0.679 8.441 ( 0.000 -0.085 -0.540) 0.547 8.673 ( 0.000 -0.179 -0.827) 0.846 8.687 ( 0.000 0.072 -0.136) 0.154 ======================= Grid point 85 (30/100) ======================= q-point: ( 0.14 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 1.802 0.279 0.891) 2.029 0.777 ( 2.262 -0.271 -4.649) 5.177 1.074 ( 1.633 -0.527 5.019) 5.305 1.127 ( 8.108 -0.177 1.256) 8.206 1.279 ( 3.984 -1.787 1.545) 4.632 1.328 ( 2.408 1.336 0.116) 2.756 1.356 ( 6.090 0.370 -0.777) 6.150 1.622 ( -1.994 0.361 -3.893) 4.388 1.727 ( 1.783 -0.457 -0.734) 1.981 1.755 ( 2.424 1.511 -1.243) 3.115 2.036 ( -2.141 2.030 1.843) 3.479 2.189 ( 0.373 -1.537 1.717) 2.335 2.203 ( -0.189 -1.274 -0.627) 1.433 2.278 ( -2.963 0.320 0.822) 3.091 2.443 ( 2.833 -0.401 -0.377) 2.886 2.497 ( 1.166 -0.404 5.872) 6.000 2.557 ( 0.310 3.010 6.017) 6.735 2.674 ( 0.081 -0.863 4.256) 4.343 2.724 ( 0.239 -0.570 -0.356) 0.713 2.891 ( -0.850 -0.053 -0.216) 0.879 3.246 ( 0.010 -0.442 -6.436) 6.451 3.426 ( -1.707 0.077 -4.248) 4.579 3.637 ( 1.503 0.055 -0.623) 1.628 3.727 ( 2.623 -0.053 0.360) 2.648 3.992 ( -0.466 0.047 0.405) 0.620 4.394 ( -3.221 -0.148 -0.428) 3.253 4.460 ( -0.474 -0.043 -0.617) 0.779 4.488 ( -0.194 0.145 0.453) 0.514 4.899 ( 0.681 -0.033 0.133) 0.695 4.951 ( -0.135 0.146 1.518) 1.531 5.215 ( -0.078 -0.058 0.617) 0.625 5.369 ( -3.261 0.007 0.447) 3.291 5.498 ( 2.831 0.040 1.980) 3.455 5.628 ( -0.713 0.018 1.384) 1.557 5.650 ( 0.293 0.004 -1.950) 1.972 5.680 ( 0.858 0.002 0.422) 0.957 5.747 ( -0.161 0.005 0.206) 0.262 5.873 ( -3.407 -0.037 -1.010) 3.554 5.989 ( 2.284 -0.003 -0.217) 2.294 6.079 ( -0.230 -0.017 0.503) 0.553 7.590 ( 0.117 -0.135 0.761) 0.782 7.707 ( -1.152 0.089 0.778) 1.393 8.299 ( -0.668 0.114 -0.016) 0.678 8.339 ( -1.703 -0.075 -0.474) 1.770 8.428 ( 0.605 0.095 0.602) 0.859 8.452 ( 0.936 -0.089 -0.575) 1.102 8.664 ( -0.816 -0.164 -0.683) 1.077 8.679 ( -0.788 0.051 -0.169) 0.808 ======================= Grid point 86 (31/100) ======================= q-point: ( 0.29 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -0.751 -2.602 -2.289) 3.546 0.832 ( 2.219 2.398 -2.438) 4.077 1.147 ( 5.799 -0.559 3.116) 6.607 1.263 ( 5.218 0.259 -0.230) 5.230 1.338 ( 2.579 -1.163 2.661) 3.884 1.390 ( 3.362 0.821 3.408) 4.857 1.538 ( 10.193 -0.377 -0.618) 10.219 1.597 ( 0.461 0.421 -5.647) 5.682 1.734 ( 0.207 0.432 -2.400) 2.448 1.820 ( 3.278 0.763 1.118) 3.546 1.991 ( -2.178 2.591 1.731) 3.801 2.167 ( -4.155 -0.818 2.780) 5.066 2.205 ( 0.402 -2.369 0.554) 2.466 2.233 ( -0.495 0.459 -1.613) 1.749 2.480 ( 0.827 -1.617 2.354) 2.973 2.535 ( 2.349 0.460 4.241) 4.870 2.564 ( 0.801 2.264 3.690) 4.403 2.677 ( 0.215 0.241 3.899) 3.912 2.740 ( 1.452 -1.016 0.378) 1.812 2.868 ( -1.570 0.086 -0.067) 1.574 3.251 ( 0.684 -0.362 -6.177) 6.225 3.383 ( -2.755 0.161 -4.481) 5.263 3.676 ( 2.541 -0.003 -0.362) 2.567 3.776 ( 1.779 -0.061 0.350) 1.814 3.997 ( 1.747 -0.026 0.058) 1.748 4.312 ( -5.476 -0.154 -0.347) 5.489 4.451 ( -0.459 -0.231 -0.295) 0.593 4.480 ( -0.642 0.437 0.376) 0.863 4.914 ( 0.850 -0.128 0.337) 0.923 4.948 ( -0.205 0.203 1.297) 1.329 5.217 ( 0.313 -0.050 0.536) 0.623 5.310 ( -2.919 -0.003 0.380) 2.944 5.544 ( 2.026 0.046 2.434) 3.167 5.612 ( -0.946 0.025 1.631) 1.885 5.662 ( 1.064 -0.019 -2.298) 2.533 5.699 ( 1.093 -0.001 0.363) 1.151 5.743 ( -0.312 0.006 0.184) 0.363 5.807 ( -3.490 -0.028 -1.373) 3.750 6.025 ( 1.587 0.004 0.045) 1.587 6.073 ( -0.411 -0.010 0.464) 0.620 7.595 ( 0.559 -0.084 0.783) 0.966 7.678 ( -1.841 0.079 0.823) 2.018 8.284 ( -0.815 0.070 -0.061) 0.820 8.304 ( -1.753 -0.050 -0.358) 1.790 8.442 ( 0.838 0.008 0.418) 0.936 8.467 ( 0.572 -0.002 -0.494) 0.756 8.647 ( -0.863 -0.201 -0.428) 0.984 8.661 ( -0.993 0.046 -0.254) 1.026 ======================= Grid point 87 (32/100) ======================= q-point: ( 0.43 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -0.388 -4.080 -3.203) 5.202 0.858 ( 0.601 3.710 -2.499) 4.513 1.258 ( 4.993 -0.257 2.096) 5.421 1.312 ( -0.094 0.416 0.312) 0.528 1.384 ( 2.006 -1.343 4.662) 5.250 1.424 ( 0.144 0.466 5.127) 5.150 1.582 ( 0.667 -1.266 -8.267) 8.390 1.652 ( -0.559 2.301 -5.503) 5.991 1.825 ( 6.864 -0.606 2.409) 7.300 1.868 ( 3.203 0.142 2.808) 4.262 1.968 ( 0.031 3.581 0.991) 3.716 2.052 ( -7.240 0.469 0.874) 7.307 2.218 ( 0.795 -2.543 0.501) 2.711 2.231 ( -0.321 -1.341 -0.933) 1.665 2.489 ( 0.327 -0.646 3.339) 3.416 2.546 ( -0.290 2.646 4.580) 5.298 2.598 ( 1.515 -2.362 2.595) 3.822 2.681 ( 0.188 2.284 2.268) 3.225 2.774 ( 1.808 -1.668 0.751) 2.572 2.835 ( -1.712 0.524 0.394) 1.833 3.276 ( 1.870 -0.355 -5.661) 5.973 3.329 ( -2.787 0.302 -4.909) 5.653 3.728 ( 2.805 -0.068 -0.063) 2.807 3.774 ( -1.692 -0.025 0.205) 1.705 4.072 ( 5.840 -0.105 -0.194) 5.844 4.195 ( -6.718 -0.135 -0.274) 6.725 4.445 ( -0.120 -0.542 0.027) 0.556 4.469 ( -0.404 0.817 0.254) 0.946 4.927 ( 0.441 -0.364 0.685) 0.893 4.944 ( -0.169 0.412 0.957) 1.056 5.230 ( 1.190 -0.037 0.426) 1.264 5.262 ( -2.168 -0.020 0.357) 2.198 5.574 ( 1.195 0.036 2.422) 2.701 5.594 ( -0.969 0.043 2.008) 2.230 5.692 ( 2.170 -0.037 -2.114) 3.030 5.718 ( 0.717 -0.023 0.284) 0.771 5.735 ( -0.530 0.015 0.105) 0.541 5.746 ( -2.868 -0.004 -1.789) 3.380 6.049 ( 0.978 0.005 0.251) 1.009 6.064 ( -0.609 -0.001 0.386) 0.721 7.612 ( 1.269 -0.017 0.814) 1.508 7.642 ( -1.837 0.043 0.837) 2.019 8.273 ( -0.232 0.019 -0.143) 0.273 8.279 ( -0.854 -0.021 -0.247) 0.889 8.457 ( 0.567 -0.235 0.087) 0.620 8.472 ( -0.060 0.284 -0.150) 0.327 8.636 ( -0.261 -0.382 -0.362) 0.587 8.646 ( -0.495 0.153 -0.280) 0.589 ======================= Grid point 91 (33/100) ======================= q-point: ( 0.00 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 -0.433 2.656) 2.692 0.769 ( 0.000 1.282 -0.408) 1.345 1.028 ( 0.000 -0.400 -1.913) 1.955 1.065 ( 0.000 -0.437 -6.112) 6.127 1.220 ( 0.000 -1.166 -0.204) 1.183 1.294 ( 0.000 1.457 -0.603) 1.577 1.331 ( 0.000 -0.582 3.159) 3.212 1.681 ( 0.000 -0.411 4.024) 4.045 1.684 ( 0.000 -0.067 0.635) 0.638 1.743 ( 0.000 -0.135 2.166) 2.171 2.090 ( 0.000 2.084 -1.023) 2.322 2.130 ( 0.000 0.450 -2.307) 2.351 2.219 ( 0.000 -2.502 0.921) 2.666 2.310 ( 0.000 -0.462 -0.720) 0.856 2.414 ( 0.000 0.166 0.483) 0.511 2.509 ( 0.000 -1.262 -4.018) 4.211 2.602 ( 0.000 -0.774 -3.356) 3.444 2.648 ( 0.000 0.010 -3.606) 3.606 2.699 ( 0.000 1.629 -4.092) 4.404 2.896 ( 0.000 0.116 -0.070) 0.136 3.229 ( 0.000 0.759 5.176) 5.231 3.447 ( 0.000 -0.250 4.645) 4.651 3.624 ( 0.000 -0.014 0.812) 0.812 3.698 ( 0.000 0.051 -0.512) 0.514 4.000 ( 0.000 -0.093 -0.212) 0.231 4.422 ( 0.000 0.183 0.074) 0.197 4.466 ( 0.000 -0.034 0.822) 0.823 4.489 ( 0.000 -0.017 -0.490) 0.490 4.891 ( 0.000 0.011 -0.100) 0.100 4.957 ( 0.000 -0.219 -1.105) 1.127 5.214 ( 0.000 0.104 -0.865) 0.872 5.419 ( 0.000 0.004 0.108) 0.108 5.454 ( 0.000 -0.065 -2.204) 2.205 5.636 ( 0.000 -0.038 -1.231) 1.231 5.648 ( 0.000 -0.007 1.789) 1.789 5.671 ( 0.000 -0.003 -0.433) 0.433 5.749 ( 0.000 -0.005 -0.200) 0.200 5.921 ( 0.000 0.073 0.682) 0.686 5.950 ( 0.000 -0.017 0.389) 0.389 6.081 ( 0.000 0.029 -0.586) 0.586 7.584 ( 0.000 0.165 -1.182) 1.194 7.721 ( 0.000 -0.072 -0.525) 0.530 8.311 ( 0.000 -0.198 0.454) 0.495 8.354 ( 0.000 0.144 0.231) 0.272 8.427 ( 0.000 -0.258 -0.295) 0.392 8.437 ( 0.000 0.224 0.249) 0.335 8.669 ( 0.000 0.095 0.434) 0.444 8.688 ( 0.000 0.032 0.165) 0.168 ======================= Grid point 92 (34/100) ======================= q-point: ( 0.14 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -0.668 0.209 -0.164) 0.719 0.768 ( 4.414 0.316 2.954) 5.321 1.068 ( 1.472 -0.158 -4.863) 5.084 1.123 ( 8.284 0.032 -1.305) 8.386 1.275 ( 4.561 -1.349 -1.581) 5.012 1.341 ( 2.451 0.236 0.559) 2.525 1.352 ( 5.476 0.636 0.577) 5.543 1.633 ( -2.165 -0.425 4.288) 4.823 1.732 ( 1.550 -0.688 1.561) 2.305 1.772 ( 3.208 0.453 2.023) 3.819 2.079 ( -1.873 0.037 1.301) 2.280 2.126 ( 0.553 2.090 -4.256) 4.774 2.211 ( -0.981 -2.312 -0.316) 2.532 2.288 ( -2.199 -0.367 0.365) 2.259 2.438 ( 2.052 -0.014 -0.060) 2.053 2.515 ( 0.745 -0.974 -4.091) 4.271 2.601 ( -0.123 -0.442 -3.205) 3.237 2.655 ( 0.673 0.033 -3.948) 4.005 2.701 ( 0.395 1.277 -3.511) 3.757 2.889 ( -0.715 0.091 -0.005) 0.720 3.231 ( 0.207 0.639 5.269) 5.312 3.431 ( -1.646 -0.247 4.749) 5.033 3.638 ( 1.449 -0.011 0.660) 1.592 3.725 ( 2.562 0.090 -0.550) 2.622 3.994 ( -0.555 -0.060 -0.177) 0.585 4.389 ( -3.266 0.212 -0.075) 3.274 4.462 ( -0.450 -0.140 0.742) 0.879 4.491 ( -0.038 0.009 -0.279) 0.282 4.898 ( 0.666 -0.009 -0.161) 0.685 4.956 ( -0.170 -0.181 -1.076) 1.104 5.213 ( -0.063 0.096 -0.824) 0.832 5.369 ( -3.268 -0.010 -0.412) 3.294 5.499 ( 2.841 -0.053 -1.878) 3.406 5.629 ( -0.713 -0.032 -1.328) 1.508 5.650 ( 0.263 0.002 1.969) 1.986 5.680 ( 0.859 -0.005 -0.412) 0.953 5.748 ( -0.163 -0.004 -0.194) 0.253 5.872 ( -3.396 0.046 0.904) 3.515 5.989 ( 2.293 0.002 0.212) 2.303 6.079 ( -0.220 0.025 -0.564) 0.606 7.586 ( 0.178 0.144 -1.136) 1.159 7.709 ( -1.147 -0.078 -0.543) 1.272 8.303 ( -0.732 -0.169 0.399) 0.850 8.336 ( -1.657 0.116 0.218) 1.675 8.433 ( 0.569 -0.272 -0.192) 0.659 8.447 ( 0.923 0.270 0.172) 0.977 8.661 ( -0.756 0.049 0.386) 0.850 8.679 ( -0.874 0.082 0.100) 0.883 ======================= Grid point 93 (35/100) ======================= q-point: ( 0.29 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -1.513 -1.207 1.429) 2.406 0.839 ( 2.486 2.034 1.597) 3.587 1.142 ( 6.015 -0.307 -2.823) 6.651 1.261 ( 5.372 0.580 -0.359) 5.415 1.342 ( 2.619 -1.680 -1.937) 3.665 1.396 ( 3.182 0.453 -2.417) 4.022 1.535 ( 10.416 -0.116 0.490) 10.428 1.607 ( 0.615 -0.344 5.724) 5.768 1.742 ( 0.200 -0.047 2.930) 2.937 1.838 ( 3.157 -0.485 0.424) 3.222 2.036 ( -1.912 0.848 1.530) 2.591 2.147 ( 0.628 0.200 -3.018) 3.089 2.171 ( -3.209 -0.796 -3.471) 4.794 2.242 ( -2.115 -0.540 2.394) 3.240 2.477 ( 1.958 -0.990 -0.644) 2.287 2.535 ( 1.139 0.191 -4.923) 5.057 2.597 ( -0.382 -0.023 -3.322) 3.344 2.666 ( 0.352 1.392 -4.096) 4.341 2.724 ( 2.174 -0.269 -1.908) 2.905 2.869 ( -1.349 -0.009 0.088) 1.352 3.241 ( 1.036 0.323 5.454) 5.561 3.388 ( -2.747 -0.209 4.983) 5.694 3.676 ( 2.469 0.011 0.307) 2.488 3.773 ( 1.790 0.129 -0.596) 1.891 3.996 ( 1.582 0.038 -0.097) 1.586 4.306 ( -5.471 0.235 -0.196) 5.480 4.452 ( -0.452 -0.379 0.583) 0.830 4.485 ( -0.480 0.109 -0.027) 0.493 4.913 ( 0.832 -0.098 -0.346) 0.906 4.952 ( -0.245 -0.054 -0.976) 1.008 5.215 ( 0.339 0.076 -0.704) 0.785 5.310 ( -2.944 0.001 -0.381) 2.968 5.546 ( 2.036 -0.066 -2.324) 3.090 5.613 ( -0.933 -0.032 -1.570) 1.827 5.661 ( 1.028 0.026 2.278) 2.499 5.699 ( 1.080 -0.001 -0.358) 1.138 5.743 ( -0.309 -0.003 -0.169) 0.352 5.806 ( -3.471 0.037 1.293) 3.704 6.025 ( 1.595 -0.006 -0.030) 1.595 6.073 ( -0.395 0.015 -0.500) 0.637 7.593 ( 0.660 0.087 -1.015) 1.214 7.680 ( -1.867 -0.080 -0.603) 1.964 8.287 ( -0.911 -0.101 0.288) 0.960 8.302 ( -1.705 0.078 0.195) 1.718 8.445 ( 0.711 -0.280 -0.062) 0.767 8.464 ( 0.726 0.303 0.108) 0.794 8.644 ( -0.905 -0.043 0.232) 0.936 8.660 ( -1.051 0.210 -0.007) 1.072 ======================= Grid point 94 (36/100) ======================= q-point: ( 0.43 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -0.652 -1.975 2.155) 2.995 0.865 ( 0.596 3.198 1.021) 3.410 1.257 ( 5.153 -0.308 -1.564) 5.394 1.314 ( 0.109 0.491 -0.471) 0.689 1.384 ( 1.641 -1.704 -3.810) 4.485 1.431 ( 0.443 0.006 -4.112) 4.135 1.583 ( 0.505 -1.220 8.677) 8.777 1.667 ( -0.420 1.262 5.668) 5.822 1.832 ( 7.617 -1.190 -1.430) 7.841 1.886 ( 3.466 -1.275 -1.106) 3.855 2.015 ( -0.996 2.212 0.591) 2.497 2.053 ( -6.965 0.541 -0.395) 6.997 2.178 ( 1.140 -1.222 -2.477) 2.988 2.212 ( -1.185 -0.511 0.289) 1.323 2.506 ( 0.914 -1.131 -0.299) 1.485 2.557 ( 1.283 0.137 -5.577) 5.724 2.583 ( -1.182 -0.026 -4.191) 4.354 2.671 ( 0.221 3.156 -3.766) 4.918 2.771 ( 2.209 -1.534 -0.374) 2.715 2.840 ( -1.559 0.124 -0.183) 1.574 3.272 ( 2.129 -0.161 5.567) 5.962 3.333 ( -2.863 0.025 5.182) 5.921 3.726 ( 2.729 0.033 -0.090) 2.731 3.772 ( -1.639 0.125 -0.400) 1.692 4.068 ( 5.733 0.154 -0.142) 5.736 4.190 ( -6.669 0.219 -0.215) 6.676 4.447 ( -0.148 -0.642 0.424) 0.783 4.477 ( -0.311 0.280 0.154) 0.446 4.926 ( 0.412 -0.307 -0.606) 0.794 4.947 ( -0.164 0.185 -0.800) 0.838 5.229 ( 1.222 0.049 -0.539) 1.336 5.261 ( -2.200 0.022 -0.411) 2.238 5.575 ( 1.171 -0.071 -2.318) 2.598 5.595 ( -0.941 -0.038 -1.928) 2.146 5.691 ( 2.139 0.046 2.030) 2.950 5.717 ( 0.612 0.022 -0.287) 0.676 5.735 ( -0.504 -0.009 -0.057) 0.507 5.745 ( -2.761 0.009 1.734) 3.261 6.049 ( 0.972 -0.007 -0.234) 1.000 6.064 ( -0.593 0.002 -0.391) 0.710 7.612 ( 1.376 0.014 -0.859) 1.622 7.644 ( -1.913 -0.050 -0.711) 2.042 8.274 ( -0.319 -0.027 0.202) 0.379 8.278 ( -0.791 0.034 0.180) 0.812 8.456 ( 0.350 -0.267 0.052) 0.443 8.473 ( 0.205 0.273 0.067) 0.348 8.631 ( -0.378 -0.087 0.064) 0.393 8.644 ( -0.458 0.316 -0.062) 0.560 ======================= Grid point 98 (37/100) ======================= q-point: ( 0.00 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 -0.326 -5.846) 5.855 0.878 ( 0.000 -1.783 -11.126) 11.268 0.878 ( 0.000 1.964 7.660) 7.907 0.959 ( 0.000 0.002 -4.537) 4.537 1.217 ( 0.000 -0.247 0.457) 0.519 1.290 ( 0.000 0.800 -0.320) 0.861 1.414 ( 0.000 -0.448 4.642) 4.664 1.707 ( 0.000 -0.717 2.044) 2.166 1.761 ( 0.000 -1.049 3.109) 3.281 1.811 ( 0.000 -0.091 4.463) 4.464 1.966 ( 0.000 2.210 -13.578) 13.757 2.099 ( 0.000 -3.164 -2.892) 4.287 2.174 ( 0.000 -4.130 -5.621) 6.976 2.280 ( 0.000 -0.399 -1.817) 1.860 2.350 ( 0.000 1.708 -2.990) 3.444 2.427 ( 0.000 -0.287 0.760) 0.812 2.519 ( 0.000 -2.498 -3.957) 4.679 2.567 ( 0.000 0.063 -2.278) 2.279 2.690 ( 0.000 4.067 0.337) 4.081 2.894 ( 0.000 0.345 -0.348) 0.490 3.351 ( 0.000 1.019 3.912) 4.043 3.544 ( 0.000 -0.465 3.551) 3.582 3.681 ( 0.000 0.134 -1.127) 1.135 3.682 ( 0.000 0.271 5.868) 5.874 4.001 ( 0.000 -0.699 0.876) 1.121 4.429 ( 0.000 0.509 0.266) 0.574 4.471 ( 0.000 -0.045 -1.295) 1.296 4.496 ( 0.000 -0.014 2.220) 2.220 4.888 ( 0.000 0.035 -0.236) 0.238 4.908 ( 0.000 -0.560 -3.482) 3.527 5.185 ( 0.000 0.215 -2.143) 2.153 5.386 ( 0.000 -0.164 -4.026) 4.030 5.423 ( 0.000 0.013 0.275) 0.276 5.593 ( 0.000 0.000 -2.825) 2.825 5.656 ( 0.000 -0.011 -0.981) 0.981 5.699 ( 0.000 -0.078 2.953) 2.954 5.742 ( 0.000 -0.013 -0.508) 0.508 5.945 ( 0.000 0.196 1.364) 1.378 5.962 ( 0.000 -0.047 0.818) 0.819 6.060 ( 0.000 0.096 -1.545) 1.548 7.550 ( 0.000 0.458 -2.299) 2.344 7.699 ( 0.000 -0.268 -1.484) 1.508 8.321 ( 0.000 -0.578 0.765) 0.959 8.365 ( 0.000 0.413 0.525) 0.668 8.414 ( 0.000 -0.642 -0.705) 0.953 8.447 ( 0.000 0.528 0.521) 0.742 8.684 ( 0.000 0.181 0.528) 0.558 8.698 ( 0.000 0.411 1.118) 1.191 ======================= Grid point 99 (38/100) ======================= q-point: ( 0.14 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 3.393 0.812 -4.115) 5.395 0.856 ( -0.214 -0.335 -3.986) 4.006 0.956 ( 6.002 0.098 2.010) 6.330 1.068 ( 10.090 -0.370 -4.330) 10.986 1.256 ( 3.554 -0.049 0.425) 3.579 1.329 ( 3.908 0.712 -0.556) 4.011 1.411 ( 0.565 -0.141 3.828) 3.872 1.722 ( 1.201 -0.626 3.535) 3.786 1.762 ( 0.470 -1.377 1.741) 2.269 1.832 ( 1.469 -0.535 2.746) 3.160 1.980 ( 1.161 2.569 -11.853) 12.184 2.085 ( -1.273 -3.436 -1.634) 4.012 2.151 ( -2.063 -2.718 -6.027) 6.926 2.263 ( -1.586 -1.322 -2.612) 3.330 2.359 ( 1.013 0.604 -2.325) 2.607 2.444 ( 1.405 1.019 -1.137) 2.075 2.524 ( 0.132 -1.990 -1.941) 2.783 2.584 ( 1.841 -0.392 -2.438) 3.080 2.684 ( -0.257 3.783 -0.245) 3.799 2.889 ( -0.573 0.250 -0.201) 0.657 3.355 ( 0.436 0.901 4.153) 4.272 3.531 ( -1.344 -0.474 3.695) 3.960 3.689 ( 0.775 0.248 5.213) 5.276 3.709 ( 2.663 0.215 -0.824) 2.795 3.995 ( -0.443 -0.563 0.862) 1.121 4.391 ( -3.560 0.563 -0.222) 3.611 4.476 ( -0.019 -0.205 -0.368) 0.422 4.492 ( -0.371 -0.059 1.693) 1.735 4.892 ( 0.310 -0.015 -0.596) 0.671 4.909 ( 0.076 -0.459 -3.246) 3.279 5.185 ( 0.092 0.203 -2.024) 2.036 5.347 ( -2.818 -0.068 -2.045) 3.482 5.455 ( 2.095 -0.080 -1.807) 2.768 5.584 ( -0.886 -0.009 -2.873) 3.007 5.666 ( 0.931 -0.015 -0.946) 1.327 5.703 ( 0.376 -0.042 2.834) 2.860 5.741 ( -0.056 -0.022 -0.349) 0.354 5.902 ( -2.869 0.124 1.807) 3.393 5.995 ( 1.799 0.000 0.353) 1.833 6.058 ( -0.153 0.084 -1.502) 1.512 7.552 ( 0.254 0.405 -2.251) 2.301 7.687 ( -1.224 -0.277 -1.532) 1.980 8.312 ( -0.833 -0.488 0.666) 1.173 8.346 ( -1.738 0.318 0.483) 1.831 8.421 ( 0.741 -0.636 -0.605) 1.149 8.458 ( 0.922 0.625 0.567) 1.250 8.675 ( -0.939 0.221 0.533) 1.102 8.686 ( -1.085 0.331 0.807) 1.392 ======================= Grid point 100 (39/100) ======================= q-point: ( 0.29 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 1.180 1.187 -0.811) 1.860 0.870 ( 1.522 1.192 -2.907) 3.491 1.085 ( 7.128 -1.063 1.291) 7.322 1.241 ( 5.952 -0.237 -1.816) 6.228 1.326 ( 3.554 -0.089 1.514) 3.864 1.381 ( 1.320 -0.649 1.213) 1.907 1.516 ( 10.699 0.953 -1.708) 10.876 1.739 ( 0.644 -0.882 5.915) 6.015 1.783 ( 1.536 -1.475 -1.147) 2.419 1.846 ( -0.214 -0.677 0.498) 0.868 1.988 ( -0.769 1.652 -8.192) 8.392 2.064 ( -0.879 -2.631 -2.430) 3.688 2.118 ( -0.840 -0.606 -4.346) 4.468 2.224 ( -2.630 -2.641 -3.025) 4.800 2.388 ( 1.934 -0.192 -2.364) 3.060 2.470 ( 1.164 2.086 -3.325) 4.094 2.517 ( -0.756 -0.895 -0.145) 1.180 2.617 ( 1.038 0.502 -2.368) 2.634 2.702 ( 2.578 1.704 -0.557) 3.140 2.872 ( -1.316 0.033 0.074) 1.318 3.369 ( 1.154 0.556 4.652) 4.825 3.496 ( -2.312 -0.449 4.049) 4.684 3.710 ( 1.509 0.217 3.981) 4.263 3.763 ( 2.297 0.259 -0.148) 2.316 3.999 ( 1.517 -0.155 0.590) 1.635 4.304 ( -5.567 0.602 -0.428) 5.616 4.466 ( -0.729 -0.440 0.820) 1.182 4.486 ( -0.316 -0.210 0.548) 0.667 4.897 ( 0.164 -0.174 -1.598) 1.615 4.912 ( 0.236 -0.194 -2.561) 2.580 5.191 ( 0.612 0.169 -1.701) 1.816 5.294 ( -2.756 -0.005 -1.350) 3.069 5.490 ( 1.598 -0.115 -2.704) 3.143 5.563 ( -1.216 -0.039 -3.008) 3.244 5.687 ( 1.173 -0.011 -0.834) 1.440 5.713 ( 0.613 0.041 1.936) 2.031 5.741 ( 0.188 -0.050 0.577) 0.609 5.846 ( -2.943 0.095 2.358) 3.773 6.023 ( 1.154 -0.024 -0.260) 1.183 6.054 ( -0.255 0.051 -1.368) 1.392 7.561 ( 0.783 0.259 -2.126) 2.280 7.656 ( -1.985 -0.257 -1.651) 2.595 8.294 ( -0.993 -0.286 0.502) 1.149 8.310 ( -1.784 0.194 0.425) 1.844 8.438 ( 1.008 -0.533 -0.347) 1.191 8.473 ( 0.548 0.562 0.512) 0.937 8.653 ( -1.211 0.239 0.404) 1.299 8.664 ( -1.137 0.372 0.370) 1.253 ======================= Grid point 101 (40/100) ======================= q-point: ( 0.43 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 0.211 0.998 1.422) 1.750 0.896 ( 0.839 2.419 -1.543) 2.990 1.205 ( 5.294 -1.396 -0.666) 5.516 1.273 ( -1.614 -0.670 -1.111) 2.071 1.382 ( 1.913 -0.211 2.767) 3.370 1.404 ( 0.828 -0.403 1.477) 1.741 1.713 ( 7.472 -0.741 -3.233) 8.175 1.750 ( 0.986 -1.052 4.549) 4.772 1.806 ( -0.601 -1.478 -3.148) 3.529 1.834 ( 0.622 -0.013 2.187) 2.274 1.952 ( -2.713 -0.137 -5.420) 6.063 2.047 ( -0.741 3.093 -6.438) 7.181 2.126 ( 1.285 -3.341 -0.089) 3.581 2.171 ( -2.557 -2.513 -3.397) 4.939 2.423 ( 1.434 -0.197 -3.262) 3.569 2.481 ( -0.169 0.762 -2.834) 2.940 2.505 ( -0.191 0.819 -0.527) 0.992 2.625 ( 0.115 1.973 -2.898) 3.508 2.763 ( 3.109 -0.262 0.245) 3.129 2.839 ( -1.999 -0.001 0.082) 2.000 3.400 ( 2.028 0.063 4.958) 5.357 3.448 ( -2.556 -0.266 4.411) 5.105 3.742 ( 1.677 0.169 2.346) 2.889 3.776 ( -0.659 0.233 1.436) 1.597 4.068 ( 5.534 0.308 -0.093) 5.543 4.187 ( -6.629 0.528 -0.387) 6.661 4.455 ( -0.344 -0.597 0.893) 1.127 4.480 ( -0.183 -0.315 0.400) 0.541 4.898 ( 0.030 -0.230 -2.095) 2.108 4.916 ( 0.117 -0.063 -2.357) 2.361 5.211 ( 1.462 0.116 -1.341) 1.988 5.246 ( -2.254 0.058 -1.164) 2.538 5.516 ( 1.261 -0.110 -3.065) 3.316 5.540 ( -1.230 -0.075 -3.113) 3.348 5.707 ( 0.874 0.010 -0.706) 1.124 5.718 ( -0.177 0.060 -0.257) 0.317 5.756 ( 1.476 -0.027 2.624) 3.011 5.794 ( -2.487 0.044 2.768) 3.722 6.039 ( 0.636 -0.021 -0.764) 0.994 6.048 ( -0.364 0.009 -1.130) 1.187 7.583 ( 1.512 0.055 -1.966) 2.481 7.617 ( -2.045 -0.142 -1.803) 2.730 8.280 ( -0.342 -0.076 0.386) 0.522 8.285 ( -0.829 0.074 0.408) 0.927 8.456 ( 0.685 -0.252 0.030) 0.731 8.477 ( -0.113 0.141 0.204) 0.272 8.637 ( -0.414 0.379 0.342) 0.657 8.647 ( -0.551 0.468 0.102) 0.730 ======================= Grid point 105 (41/100) ======================= q-point: ( 0.00 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.000 -1.421 -8.796) 8.910 0.631 ( 0.000 -6.443 -10.746) 12.529 0.848 ( 0.000 1.945 -5.231) 5.581 1.036 ( 0.000 3.331 4.641) 5.713 1.226 ( 0.000 0.229 0.125) 0.261 1.300 ( 0.000 -1.056 1.498) 1.833 1.356 ( 0.000 0.710 -20.107) 20.120 1.648 ( 0.000 -0.850 -6.552) 6.607 1.744 ( 0.000 -2.151 -7.161) 7.477 1.759 ( 0.000 -1.573 3.871) 4.179 1.906 ( 0.000 0.300 4.786) 4.795 2.007 ( 0.000 -0.537 1.730) 1.811 2.134 ( 0.000 -5.383 2.117) 5.784 2.244 ( 0.000 -0.156 -1.485) 1.493 2.365 ( 0.000 2.370 -1.054) 2.594 2.436 ( 0.000 -0.510 0.303) 0.593 2.452 ( 0.000 0.170 -0.916) 0.932 2.562 ( 0.000 -2.203 1.410) 2.615 2.729 ( 0.000 4.193 1.210) 4.364 2.881 ( 0.000 0.374 -1.250) 1.305 3.373 ( 0.000 -0.103 -0.996) 1.001 3.560 ( 0.000 0.103 -1.405) 1.409 3.659 ( 0.000 0.124 -1.177) 1.184 3.854 ( 0.000 0.735 10.264) 10.290 4.028 ( 0.000 -1.508 2.186) 2.656 4.429 ( 0.000 0.542 -0.887) 1.039 4.441 ( 0.000 -0.052 -1.506) 1.506 4.553 ( 0.000 0.035 3.347) 3.347 4.822 ( 0.000 -0.541 -4.591) 4.623 4.883 ( 0.000 0.058 -0.269) 0.275 5.134 ( 0.000 0.077 -2.945) 2.946 5.306 ( 0.000 -0.187 -3.728) 3.733 5.429 ( 0.000 0.017 0.299) 0.300 5.536 ( 0.000 0.269 -2.805) 2.818 5.636 ( 0.000 -0.024 -0.972) 0.972 5.731 ( 0.000 -0.010 -0.558) 0.558 5.755 ( 0.000 -0.150 2.708) 2.713 5.970 ( 0.000 0.294 0.972) 1.015 5.978 ( 0.000 -0.059 0.760) 0.762 6.024 ( 0.000 0.146 -2.052) 2.057 7.506 ( 0.000 0.502 -2.200) 2.256 7.664 ( 0.000 -0.440 -1.670) 1.727 8.333 ( 0.000 -0.776 0.913) 1.198 8.375 ( 0.000 0.546 0.220) 0.588 8.393 ( 0.000 -0.916 -0.845) 1.246 8.463 ( 0.000 0.732 0.623) 0.961 8.686 ( 0.000 0.406 -0.441) 0.600 8.735 ( 0.000 1.081 1.803) 2.102 ======================= Grid point 106 (42/100) ======================= q-point: ( 0.14 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 5.636 -0.311 -7.638) 9.497 0.658 ( 3.992 -3.062 -8.738) 10.083 0.961 ( 10.732 0.798 -5.265) 11.981 1.097 ( 5.555 1.735 6.270) 8.555 1.269 ( 4.250 0.690 -0.334) 4.319 1.337 ( 3.555 -0.340 -0.904) 3.684 1.383 ( 3.344 0.753 -13.514) 13.942 1.638 ( -1.061 -0.839 -5.715) 5.873 1.706 ( -2.818 -1.559 -8.268) 8.873 1.788 ( 2.022 -0.922 1.855) 2.894 1.943 ( 3.074 -0.448 4.118) 5.158 2.008 ( 0.280 -0.963 1.861) 2.114 2.102 ( -2.937 -4.332 1.523) 5.451 2.230 ( -1.203 -1.636 -0.347) 2.060 2.385 ( 1.445 2.694 -0.109) 3.059 2.402 ( -0.837 -0.355 -1.588) 1.829 2.513 ( 3.442 -0.655 0.288) 3.515 2.564 ( 0.265 -1.475 0.770) 1.685 2.712 ( -1.208 3.975 0.662) 4.207 2.879 ( -0.273 0.281 -1.036) 1.107 3.379 ( 0.625 -0.033 -1.101) 1.266 3.548 ( -1.264 0.064 -1.467) 1.938 3.693 ( 3.381 0.220 -0.710) 3.462 3.852 ( -0.241 0.658 9.773) 9.798 4.022 ( -0.519 -1.312 2.077) 2.510 4.378 ( -3.859 0.533 -1.566) 4.199 4.464 ( 0.877 -0.121 -0.456) 0.996 4.543 ( -0.999 -0.024 3.215) 3.367 4.823 ( 0.130 -0.486 -4.571) 4.598 4.881 ( -0.259 0.037 -0.778) 0.821 5.138 ( 0.451 0.082 -2.688) 2.727 5.291 ( -1.461 -0.126 -3.119) 3.447 5.435 ( 0.585 -0.034 -0.389) 0.703 5.526 ( -0.955 0.178 -2.819) 2.982 5.646 ( 1.007 -0.024 -0.943) 1.380 5.726 ( -0.426 0.005 -0.417) 0.596 5.764 ( 0.775 -0.127 2.554) 2.672 5.938 ( -2.216 0.193 1.621) 2.752 6.000 ( 1.019 -0.010 0.050) 1.021 6.023 ( -0.069 0.130 -2.014) 2.020 7.509 ( 0.308 0.457 -2.162) 2.231 7.651 ( -1.313 -0.433 -1.710) 2.199 8.323 ( -0.993 -0.630 0.721) 1.379 8.354 ( -1.866 0.349 0.106) 1.901 8.404 ( 1.017 -0.898 -0.633) 1.497 8.476 ( 1.057 0.911 0.801) 1.609 8.677 ( -0.915 0.559 -0.493) 1.180 8.714 ( -1.885 0.551 1.329) 2.371 ======================= Grid point 107 (43/100) ======================= q-point: ( 0.29 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 3.474 -0.324 -7.987) 8.716 0.754 ( 4.364 2.240 -5.682) 7.507 1.151 ( 7.003 -1.085 -2.782) 7.614 1.217 ( 6.780 -0.517 4.196) 7.990 1.364 ( 4.930 0.564 0.199) 4.966 1.414 ( 4.352 -0.270 -0.341) 4.374 1.487 ( 6.374 1.808 -4.458) 7.986 1.613 ( -0.921 0.359 -6.129) 6.209 1.657 ( -1.563 -0.738 -13.930) 14.037 1.824 ( 1.526 -0.245 0.775) 1.729 1.982 ( 0.302 -1.578 3.880) 4.199 2.023 ( 0.533 -1.181 2.804) 3.089 2.048 ( -1.458 -3.160 0.202) 3.486 2.203 ( -1.659 -3.827 1.155) 4.328 2.386 ( -0.043 0.788 -1.275) 1.500 2.430 ( 2.194 1.334 -0.527) 2.621 2.546 ( -0.141 -0.836 1.908) 2.088 2.576 ( 0.703 0.638 -1.749) 1.990 2.715 ( 2.095 2.577 0.407) 3.346 2.868 ( -0.961 0.134 -0.527) 1.105 3.398 ( 1.423 0.073 -1.149) 1.831 3.516 ( -2.041 0.021 -1.406) 2.479 3.769 ( 4.064 0.234 0.778) 4.145 3.848 ( -0.128 0.420 8.286) 8.297 4.019 ( 0.708 -0.702 1.521) 1.819 4.289 ( -5.508 0.615 -1.554) 5.756 4.474 ( 0.243 -0.365 0.548) 0.702 4.520 ( -1.319 -0.197 2.769) 3.073 4.828 ( 0.401 -0.352 -4.393) 4.425 4.873 ( -0.652 -0.027 -1.982) 2.087 5.153 ( 1.104 0.088 -2.135) 2.405 5.257 ( -2.083 -0.031 -2.227) 3.050 5.448 ( 0.741 -0.091 -1.450) 1.631 5.504 ( -1.239 0.043 -2.763) 3.028 5.669 ( 1.296 -0.024 -0.860) 1.555 5.717 ( -0.474 0.024 -0.499) 0.688 5.783 ( 1.238 -0.075 2.607) 2.887 5.893 ( -2.476 0.131 2.162) 3.289 6.014 ( 0.483 -0.041 -0.670) 0.827 6.022 ( -0.070 0.082 -1.884) 1.887 7.520 ( 0.854 0.315 -2.072) 2.263 7.618 ( -2.084 -0.365 -1.796) 2.775 8.302 ( -1.099 -0.345 0.482) 1.248 8.318 ( -1.811 0.155 0.121) 1.822 8.427 ( 1.407 -0.741 -0.361) 1.631 8.490 ( 0.200 0.791 0.745) 1.105 8.655 ( -1.093 0.693 -0.425) 1.362 8.679 ( -1.635 0.206 0.746) 1.809 ======================= Grid point 108 (44/100) ======================= q-point: ( 0.43 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 1.813 2.440 -5.283) 6.095 0.809 ( 1.432 2.165 -6.896) 7.369 1.246 ( 3.700 -1.815 0.986) 4.238 1.296 ( 1.034 -1.987 3.072) 3.802 1.431 ( 2.184 0.008 0.033) 2.184 1.456 ( -0.499 -1.213 2.120) 2.493 1.548 ( 2.083 1.619 -8.930) 9.312 1.590 ( -2.129 0.319 -10.877) 11.088 1.739 ( 7.973 2.060 -7.071) 10.854 1.834 ( -1.009 0.669 -2.579) 2.849 1.952 ( -2.572 -1.304 3.730) 4.715 2.007 ( -0.625 -1.545 4.810) 5.091 2.064 ( 0.962 -2.757 -0.370) 2.944 2.174 ( -1.054 -5.632 2.304) 6.176 2.388 ( 0.178 0.574 -1.894) 1.987 2.470 ( 1.937 0.243 0.152) 1.958 2.523 ( -1.701 1.578 1.129) 2.581 2.586 ( 0.353 1.168 -1.607) 2.018 2.773 ( 3.202 0.871 0.514) 3.358 2.840 ( -1.986 0.187 -0.115) 1.998 3.431 ( 2.088 0.071 -1.127) 2.374 3.474 ( -2.337 0.019 -1.227) 2.640 3.820 ( 1.050 0.197 4.267) 4.399 3.850 ( 0.338 -0.001 5.641) 5.651 4.067 ( 4.527 0.129 -0.104) 4.530 4.176 ( -6.265 0.513 -1.125) 6.386 4.477 ( 0.196 -0.397 1.678) 1.735 4.499 ( -0.766 -0.440 1.911) 2.105 4.838 ( 0.584 -0.176 -3.822) 3.870 4.858 ( -0.724 -0.155 -3.291) 3.373 5.180 ( 1.721 0.079 -1.734) 2.445 5.217 ( -2.091 0.036 -1.739) 2.719 5.463 ( 0.879 -0.089 -2.165) 2.338 5.482 ( -1.113 -0.045 -2.564) 2.796 5.692 ( 1.025 -0.008 -0.764) 1.278 5.707 ( -0.630 0.015 -0.659) 0.912 5.810 ( 1.716 -0.014 2.667) 3.171 5.848 ( -2.228 0.050 2.520) 3.364 6.019 ( 0.129 -0.018 -1.283) 1.289 6.021 ( -0.036 0.018 -1.615) 1.616 7.542 ( 1.571 0.082 -1.973) 2.524 7.578 ( -2.113 -0.179 -1.885) 2.837 8.287 ( -0.425 -0.079 0.296) 0.524 8.292 ( -0.779 0.012 0.243) 0.816 8.454 ( 1.322 -0.344 -0.026) 1.366 8.482 ( -0.872 0.106 0.258) 0.915 8.644 ( 0.007 0.707 0.015) 0.707 8.655 ( -0.951 0.535 0.329) 1.139 ======================= Grid point 112 (45/100) ======================= q-point: ( 0.00 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 0.000 -4.232 -10.221) 11.062 0.401 ( 0.000 -13.770 -6.086) 15.055 0.778 ( 0.000 -5.884 -31.196) 31.746 0.789 ( 0.000 4.162 -2.532) 4.872 1.108 ( 0.000 4.548 0.853) 4.627 1.223 ( 0.000 -0.072 -0.352) 0.359 1.321 ( 0.000 -3.024 1.350) 3.311 1.414 ( 0.000 3.412 -13.271) 13.703 1.781 ( 0.000 -1.822 5.326) 5.629 1.833 ( 0.000 -1.627 3.978) 4.297 1.992 ( 0.000 0.560 3.300) 3.347 2.066 ( 0.000 1.100 2.249) 2.504 2.158 ( 0.000 -3.808 2.278) 4.437 2.223 ( 0.000 0.113 -0.601) 0.612 2.353 ( 0.000 -1.877 1.718) 2.544 2.433 ( 0.000 -0.524 -0.210) 0.565 2.441 ( 0.000 2.955 -2.212) 3.691 2.583 ( 0.000 -3.297 2.549) 4.167 2.789 ( 0.000 1.764 3.025) 3.502 2.853 ( 0.000 0.268 -1.492) 1.516 3.345 ( 0.000 -0.960 -0.813) 1.258 3.518 ( 0.000 0.510 -2.303) 2.359 3.640 ( 0.000 0.052 -0.725) 0.727 4.042 ( 0.000 -0.458 3.873) 3.900 4.079 ( 0.000 -0.569 7.628) 7.649 4.388 ( 0.000 0.223 -3.796) 3.803 4.415 ( 0.000 -0.038 -0.994) 0.995 4.618 ( 0.000 -0.020 2.883) 2.883 4.737 ( 0.000 -0.150 -3.285) 3.288 4.879 ( 0.000 0.065 -0.177) 0.188 5.076 ( 0.000 -0.188 -2.627) 2.634 5.245 ( 0.000 -0.075 -2.227) 2.229 5.434 ( 0.000 0.015 0.184) 0.185 5.490 ( 0.000 0.775 -2.111) 2.249 5.620 ( 0.000 -0.028 -0.574) 0.575 5.721 ( 0.000 0.000 -0.348) 0.348 5.802 ( 0.000 -0.182 1.961) 1.969 5.981 ( 0.000 0.450 -0.695) 0.828 5.988 ( 0.000 0.213 -0.960) 0.983 5.990 ( 0.000 -0.054 0.425) 0.428 7.474 ( 0.000 0.368 -1.276) 1.328 7.633 ( 0.000 -0.508 -1.056) 1.172 8.344 ( 0.000 -0.642 0.504) 0.817 8.372 ( 0.000 -0.939 -0.584) 1.106 8.383 ( 0.000 0.254 0.409) 0.481 8.478 ( 0.000 0.732 0.434) 0.851 8.669 ( 0.000 1.740 -2.179) 2.788 8.770 ( 0.000 1.455 0.686) 1.609 ======================= Grid point 113 (46/100) ======================= q-point: ( 0.14 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 4.465 -8.590 -6.646) 11.743 0.515 ( 10.587 -1.911 -7.277) 12.988 0.789 ( 4.588 -1.127 -21.684) 22.193 0.964 ( 13.133 2.681 -6.885) 15.069 1.211 ( 6.333 0.823 3.595) 7.328 1.277 ( 4.329 1.832 -1.221) 4.857 1.387 ( 3.798 0.918 -3.466) 5.223 1.425 ( 4.749 2.547 -3.291) 6.315 1.738 ( -3.644 -0.353 4.541) 5.833 1.851 ( 0.921 -1.300 4.070) 4.370 2.013 ( 1.764 0.027 2.661) 3.192 2.057 ( -0.650 -0.392 2.044) 2.180 2.133 ( -1.874 -1.673 2.571) 3.594 2.220 ( -0.750 -1.511 -0.002) 1.686 2.358 ( 0.047 -1.768 0.569) 1.858 2.400 ( -0.078 0.294 -1.224) 1.261 2.507 ( 3.455 1.292 -0.796) 3.773 2.583 ( -0.127 -3.253 2.282) 3.976 2.740 ( -3.063 1.514 -0.479) 3.450 2.856 ( 0.192 0.221 -1.137) 1.174 3.345 ( 0.315 -0.690 -1.504) 1.684 3.504 ( -1.315 0.400 -2.348) 2.721 3.683 ( 4.117 0.294 -0.408) 4.148 4.036 ( -0.610 -0.147 4.453) 4.497 4.063 ( -1.456 -0.711 6.158) 6.368 4.332 ( -3.963 0.292 -3.385) 5.220 4.455 ( 2.232 -0.109 -0.493) 2.289 4.608 ( -1.034 -0.007 3.013) 3.185 4.736 ( -0.087 -0.153 -3.568) 3.573 4.863 ( -1.555 -0.005 -0.967) 1.831 5.087 ( 1.091 -0.179 -2.220) 2.479 5.237 ( -0.838 -0.035 -2.103) 2.264 5.432 ( -0.170 -0.013 -0.017) 0.171 5.479 ( -0.991 0.334 -2.083) 2.331 5.631 ( 1.048 -0.022 -0.560) 1.189 5.717 ( -0.407 0.006 -0.348) 0.536 5.809 ( 0.749 -0.136 1.894) 2.041 5.963 ( -1.561 0.275 0.605) 1.696 5.985 ( -0.074 0.101 -1.639) 1.643 5.998 ( 0.300 0.026 -0.092) 0.315 7.477 ( 0.346 0.352 -1.259) 1.352 7.620 ( -1.358 -0.482 -1.092) 1.808 8.331 ( -1.172 -0.583 0.397) 1.368 8.352 ( -2.028 0.065 -0.536) 2.099 8.389 ( 1.194 -1.055 -0.152) 1.601 8.502 ( 1.452 1.245 1.343) 2.337 8.659 ( -0.903 1.616 -2.153) 2.839 8.732 ( -2.824 -0.372 0.143) 2.852 ======================= Grid point 114 (47/100) ======================= q-point: ( 0.29 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 6.700 -3.322 -5.440) 9.248 0.656 ( 4.873 2.015 -7.742) 9.367 0.898 ( 6.055 0.694 -17.219) 18.266 1.237 ( 5.282 2.896 -7.660) 9.745 1.288 ( 8.107 -2.081 -4.253) 9.389 1.334 ( 4.762 -0.540 -0.531) 4.822 1.460 ( 5.767 -0.958 -0.851) 5.907 1.558 ( 4.987 2.979 6.749) 8.905 1.658 ( -4.280 1.555 3.094) 5.505 1.851 ( -1.037 0.732 2.205) 2.544 2.028 ( -1.032 -0.343 1.514) 1.864 2.061 ( 1.534 -2.087 2.629) 3.691 2.107 ( -0.699 -1.550 3.731) 4.100 2.191 ( -2.133 -1.683 -0.718) 2.810 2.357 ( 0.115 -1.653 -0.114) 1.661 2.421 ( 1.576 -1.530 -1.422) 2.616 2.554 ( 1.564 1.026 -0.347) 1.903 2.572 ( -0.865 -1.266 0.672) 1.674 2.732 ( 2.148 1.830 -0.437) 2.856 2.856 ( -0.331 0.282 -0.634) 0.769 3.361 ( 1.387 -0.150 -1.842) 2.311 3.473 ( -1.921 0.344 -2.275) 2.997 3.780 ( 5.904 0.322 0.232) 5.917 4.012 ( -2.187 0.253 7.295) 7.620 4.043 ( -0.043 -0.821 1.354) 1.584 4.248 ( -5.026 0.369 -2.922) 5.825 4.491 ( 1.654 -0.217 1.280) 2.103 4.582 ( -1.620 -0.048 3.276) 3.655 4.738 ( 0.404 -0.153 -4.127) 4.149 4.827 ( -2.201 -0.112 -2.472) 3.312 5.114 ( 1.683 -0.103 -1.607) 2.329 5.215 ( -1.445 0.023 -1.727) 2.252 5.429 ( -0.061 -0.050 -0.493) 0.499 5.459 ( -1.026 0.051 -1.758) 2.036 5.655 ( 1.368 -0.036 -0.529) 1.467 5.708 ( -0.563 0.009 -0.379) 0.678 5.829 ( 1.333 -0.060 1.942) 2.356 5.929 ( -1.981 0.098 1.308) 2.376 5.985 ( 0.023 0.083 -1.695) 1.697 5.999 ( -0.189 -0.011 -0.710) 0.734 7.488 ( 0.881 0.261 -1.211) 1.520 7.586 ( -2.095 -0.376 -1.123) 2.407 8.307 ( -1.207 -0.315 0.239) 1.270 8.316 ( -1.650 -0.036 -0.289) 1.676 8.417 ( 1.685 -0.835 -0.156) 1.887 8.511 ( -0.578 0.908 0.858) 1.377 8.645 ( -0.388 1.140 -1.178) 1.684 8.689 ( -1.737 -0.442 0.276) 1.813 ======================= Grid point 115 (48/100) ======================= q-point: ( 0.43 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 5.214 1.641 -4.235) 6.915 0.702 ( -0.173 3.227 -5.025) 5.974 1.018 ( 6.754 -0.137 -16.563) 17.888 1.156 ( -6.568 0.076 -15.075) 16.444 1.414 ( 4.858 -2.123 3.759) 6.499 1.492 ( 0.255 -0.515 3.111) 3.164 1.546 ( 2.803 0.519 2.674) 3.909 1.588 ( 1.702 -0.553 4.040) 4.419 1.664 ( 6.557 2.013 -2.128) 7.182 1.802 ( -4.964 1.391 -0.773) 5.213 1.996 ( -1.461 1.190 1.995) 2.744 2.092 ( 1.070 -2.576 3.372) 4.376 2.101 ( 0.001 -1.918 3.690) 4.159 2.153 ( -1.498 -2.614 -1.429) 3.335 2.361 ( 0.181 -1.552 -0.174) 1.572 2.444 ( 0.735 -3.079 -2.196) 3.853 2.557 ( -0.375 1.756 1.092) 2.101 2.576 ( 0.553 0.717 -0.181) 0.924 2.789 ( 3.091 1.223 0.192) 3.330 2.838 ( -1.688 0.557 -0.214) 1.791 3.394 ( 2.005 0.169 -1.977) 2.821 3.434 ( -2.168 0.293 -2.131) 3.055 3.887 ( 4.896 0.221 2.286) 5.408 3.963 ( -2.858 -0.074 5.060) 5.812 4.066 ( 2.688 -0.152 0.041) 2.693 4.148 ( -5.255 0.222 -1.877) 5.585 4.520 ( 1.486 -0.203 2.712) 3.099 4.551 ( -1.649 -0.169 3.252) 3.650 4.753 ( 1.262 -0.139 -4.273) 4.458 4.786 ( -1.988 -0.177 -3.737) 4.237 5.148 ( 1.894 -0.017 -1.321) 2.309 5.184 ( -1.817 0.019 -1.403) 2.296 5.431 ( 0.327 -0.053 -0.990) 1.044 5.442 ( -0.763 -0.028 -1.397) 1.592 5.679 ( 1.109 -0.029 -0.483) 1.210 5.696 ( -0.735 -0.005 -0.433) 0.853 5.857 ( 1.685 -0.014 1.984) 2.603 5.892 ( -1.941 0.021 1.793) 2.642 5.987 ( 0.224 0.040 -1.600) 1.616 5.993 ( -0.368 -0.004 -1.280) 1.332 7.511 ( 1.555 0.072 -1.168) 1.946 7.546 ( -2.087 -0.172 -1.142) 2.385 8.290 ( -0.511 -0.070 0.106) 0.527 8.294 ( -0.654 -0.099 -0.053) 0.663 8.451 ( 1.858 -0.430 -0.030) 1.908 8.487 ( -1.725 0.086 0.145) 1.733 8.647 ( 0.558 0.874 -0.159) 1.049 8.663 ( -1.096 0.363 0.193) 1.170 ======================= Grid point 119 (49/100) ======================= q-point: ( 0.00 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.119 ( 0.000 -9.528 -0.000) 9.528 0.157 ( 0.000 -13.133 -0.000) 13.133 0.291 ( 0.000 -24.002 -0.000) 24.002 0.790 ( 0.000 3.908 0.000) 3.908 1.141 ( 0.000 4.315 0.000) 4.315 1.219 ( 0.000 0.553 0.000) 0.553 1.290 ( 0.000 4.220 0.000) 4.220 1.312 ( 0.000 -4.246 -0.000) 4.246 1.827 ( 0.000 -1.690 -0.000) 1.690 1.869 ( 0.000 -1.074 -0.000) 1.074 2.030 ( 0.000 0.416 0.000) 0.416 2.079 ( 0.000 -1.233 -0.000) 1.233 2.165 ( 0.000 -0.687 -0.000) 0.687 2.219 ( 0.000 0.187 0.000) 0.187 2.398 ( 0.000 -0.558 -0.000) 0.558 2.423 ( 0.000 2.160 0.000) 2.160 2.427 ( 0.000 -0.416 -0.000) 0.416 2.645 ( 0.000 2.053 0.000) 2.053 2.837 ( 0.000 0.170 0.000) 0.170 2.863 ( 0.000 0.043 0.000) 0.043 3.360 ( 0.000 1.377 0.000) 1.377 3.493 ( 0.000 0.146 0.000) 0.146 3.632 ( 0.000 0.014 0.000) 0.014 4.058 ( 0.000 -1.172 -0.000) 1.172 4.220 ( 0.000 0.239 0.000) 0.239 4.309 ( 0.000 0.154 0.000) 0.154 4.405 ( 0.000 -0.024 -0.000) 0.024 4.650 ( 0.000 -0.034 -0.000) 0.034 4.704 ( 0.000 0.071 0.000) 0.071 4.878 ( 0.000 0.052 0.000) 0.052 5.043 ( 0.000 -0.469 -0.000) 0.469 5.222 ( 0.000 0.145 0.000) 0.145 5.436 ( 0.000 0.011 0.000) 0.011 5.458 ( 0.000 -0.053 -0.000) 0.053 5.614 ( 0.000 -0.022 -0.000) 0.022 5.718 ( 0.000 0.004 0.000) 0.004 5.825 ( 0.000 0.096 0.000) 0.096 5.969 ( 0.000 0.147 0.000) 0.147 5.974 ( 0.000 -0.179 -0.000) 0.179 5.994 ( 0.000 -0.041 -0.000) 0.041 7.463 ( 0.000 0.225 0.000) 0.225 7.620 ( 0.000 -0.346 -0.000) 0.346 8.345 ( 0.000 -0.059 -0.000) 0.059 8.361 ( 0.000 -0.706 -0.000) 0.706 8.399 ( 0.000 0.006 0.000) 0.006 8.486 ( 0.000 0.540 0.000) 0.540 8.602 ( 0.000 -0.551 -0.000) 0.551 8.774 ( 0.000 0.353 0.000) 0.353 ======================= Grid point 120 (50/100) ======================= q-point: ( 0.14 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( 10.823 -5.766 -0.000) 12.263 0.294 ( 7.188 -10.479 -0.000) 12.707 0.517 ( 18.535 -5.042 -0.000) 19.208 0.972 ( 9.873 7.334 0.000) 12.299 1.211 ( -0.790 0.064 0.000) 0.793 1.259 ( 1.995 1.212 0.000) 2.335 1.335 ( 5.282 -0.345 -0.000) 5.293 1.587 ( 13.111 20.529 0.000) 24.359 1.785 ( -3.695 0.461 0.000) 3.723 1.889 ( 0.878 -2.137 -0.000) 2.310 2.041 ( 0.188 0.259 0.000) 0.320 2.071 ( 0.280 0.151 0.000) 0.318 2.154 ( -0.999 -1.016 -0.000) 1.424 2.213 ( -1.013 -0.101 -0.000) 1.018 2.368 ( -1.698 -0.246 -0.000) 1.715 2.382 ( -1.314 -4.273 -0.000) 4.470 2.505 ( 3.817 1.089 0.000) 3.970 2.614 ( -6.008 -7.524 -0.000) 9.628 2.678 ( 0.020 -2.683 -0.000) 2.683 2.844 ( 0.411 -0.108 -0.000) 0.425 3.324 ( -0.088 -1.242 -0.000) 1.245 3.479 ( -1.228 0.313 0.000) 1.267 3.683 ( 4.189 0.584 0.000) 4.230 4.052 ( -0.256 -0.648 -0.000) 0.696 4.189 ( -3.204 0.089 0.000) 3.205 4.263 ( -3.155 0.059 0.000) 3.156 4.447 ( 3.246 -0.148 -0.000) 3.249 4.643 ( -0.745 0.038 0.000) 0.746 4.698 ( -0.535 0.048 0.000) 0.537 4.851 ( -2.568 -0.065 -0.000) 2.569 5.060 ( 1.629 -0.343 -0.000) 1.665 5.215 ( -0.647 0.084 0.000) 0.653 5.432 ( -0.368 -0.011 -0.000) 0.368 5.453 ( -0.532 -0.045 -0.000) 0.534 5.625 ( 1.040 -0.006 -0.000) 1.040 5.714 ( -0.414 0.006 0.000) 0.414 5.829 ( 0.760 -0.137 -0.000) 0.773 5.963 ( -0.646 0.073 0.000) 0.650 5.968 ( -0.366 -0.114 -0.000) 0.384 6.002 ( -0.161 0.405 0.000) 0.435 7.466 ( 0.353 0.236 0.000) 0.425 7.606 ( -1.365 -0.404 -0.000) 1.424 8.334 ( -1.125 -0.095 -0.000) 1.129 8.336 ( -1.700 -1.038 -0.000) 1.992 8.382 ( 1.106 -1.148 -0.000) 1.594 8.550 ( 0.287 3.253 0.000) 3.266 8.612 ( 1.270 0.716 0.000) 1.458 8.719 ( -2.453 -2.599 -0.000) 3.574 ======================= Grid point 121 (51/100) ======================= q-point: ( 0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 9.409 -3.572 -0.000) 10.064 0.488 ( 11.680 -1.175 -0.000) 11.739 0.750 ( 6.188 2.137 0.000) 6.547 1.128 ( -6.586 2.342 0.000) 6.990 1.244 ( 17.632 1.050 0.000) 17.663 1.337 ( 5.167 -3.072 -0.000) 6.011 1.459 ( 7.331 -0.911 -0.000) 7.387 1.679 ( -3.673 1.491 0.000) 3.964 1.715 ( -1.020 7.978 0.000) 8.043 1.880 ( -1.927 -0.320 -0.000) 1.954 2.048 ( 0.928 -1.904 -0.000) 2.118 2.084 ( 0.283 2.600 0.000) 2.616 2.134 ( -0.913 -1.379 -0.000) 1.654 2.178 ( -2.301 -0.211 -0.000) 2.310 2.357 ( 0.166 -3.559 -0.000) 3.563 2.368 ( -0.120 -3.959 -0.000) 3.960 2.554 ( 1.470 0.046 0.000) 1.471 2.570 ( 0.365 -0.776 -0.000) 0.857 2.728 ( 3.683 0.874 0.000) 3.786 2.850 ( 0.047 0.124 0.000) 0.132 3.340 ( 1.457 -0.227 -0.000) 1.475 3.450 ( -1.837 0.339 0.000) 1.868 3.784 ( 6.403 0.347 0.000) 6.412 4.050 ( 0.170 -0.332 -0.000) 0.373 4.113 ( -4.476 -0.087 -0.000) 4.476 4.198 ( -3.921 0.234 0.000) 3.928 4.508 ( 3.025 -0.146 -0.000) 3.029 4.623 ( -1.263 0.063 0.000) 1.265 4.689 ( -0.202 -0.012 -0.000) 0.203 4.793 ( -3.292 -0.197 -0.000) 3.298 5.096 ( 2.018 -0.176 -0.000) 2.026 5.197 ( -1.237 0.079 0.000) 1.239 5.425 ( -0.340 -0.030 -0.000) 0.342 5.440 ( -0.734 -0.035 -0.000) 0.735 5.649 ( 1.387 -0.034 -0.000) 1.388 5.704 ( -0.591 0.004 0.000) 0.591 5.850 ( 1.430 -0.030 -0.000) 1.431 5.942 ( -1.448 -0.028 -0.000) 1.448 5.965 ( -0.008 0.041 0.000) 0.042 5.992 ( -0.744 0.098 0.000) 0.750 7.477 ( 0.871 0.182 0.000) 0.890 7.572 ( -2.055 -0.293 -0.000) 2.076 8.308 ( -1.248 -0.369 -0.000) 1.301 8.310 ( -1.305 -0.050 -0.000) 1.306 8.411 ( 1.808 -0.708 -0.000) 1.942 8.528 ( -1.882 0.804 0.000) 2.047 8.634 ( 0.973 1.180 0.000) 1.529 8.687 ( -1.278 -0.934 -0.000) 1.583 ======================= Grid point 122 (52/100) ======================= q-point: ( 0.43 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 7.060 1.246 0.000) 7.169 0.663 ( 4.189 2.318 0.000) 4.788 0.825 ( 4.989 0.586 0.000) 5.023 0.977 ( -9.097 0.803 0.000) 9.132 1.438 ( 5.700 -2.698 -0.000) 6.306 1.522 ( 3.345 -1.099 -0.000) 3.521 1.590 ( 2.645 -0.819 -0.000) 2.769 1.607 ( 8.036 1.101 0.000) 8.111 1.681 ( -3.107 2.671 0.000) 4.098 1.800 ( -7.357 0.491 0.000) 7.373 2.063 ( 0.631 0.551 0.000) 0.838 2.077 ( -0.776 2.768 0.000) 2.875 2.128 ( 0.396 -1.495 -0.000) 1.547 2.144 ( -1.217 -1.644 -0.000) 2.045 2.364 ( 0.416 -4.002 -0.000) 4.023 2.369 ( -0.029 -3.581 -0.000) 3.581 2.575 ( 0.851 0.579 0.000) 1.029 2.582 ( 0.244 1.090 0.000) 1.117 2.795 ( 3.165 0.857 0.000) 3.279 2.839 ( -1.416 0.487 0.000) 1.497 3.373 ( 1.994 0.156 0.000) 2.000 3.412 ( -2.099 0.302 0.000) 2.121 3.911 ( 6.711 0.258 0.000) 6.716 4.023 ( -5.044 0.122 0.000) 5.045 4.066 ( 1.585 -0.320 -0.000) 1.617 4.120 ( -3.954 0.023 0.000) 3.954 4.558 ( 2.338 -0.079 -0.000) 2.339 4.596 ( -1.682 0.020 0.000) 1.683 4.697 ( 1.194 -0.117 -0.000) 1.200 4.735 ( -2.718 -0.213 -0.000) 2.727 5.134 ( 1.990 -0.056 -0.000) 1.991 5.169 ( -1.730 0.027 0.000) 1.730 5.422 ( 0.074 -0.034 -0.000) 0.081 5.428 ( -0.537 -0.032 -0.000) 0.538 5.674 ( 1.141 -0.029 -0.000) 1.141 5.691 ( -0.771 -0.010 -0.000) 0.771 5.880 ( 1.683 -0.012 -0.000) 1.683 5.912 ( -1.681 -0.017 -0.000) 1.681 5.968 ( 0.308 0.033 0.000) 0.310 5.977 ( -0.695 0.028 0.000) 0.695 7.499 ( 1.510 0.049 0.000) 1.511 7.533 ( -2.028 -0.132 -0.000) 2.032 8.291 ( -0.509 -0.118 -0.000) 0.523 8.291 ( -0.577 -0.062 -0.000) 0.580 8.448 ( 2.105 -0.370 -0.000) 2.137 8.489 ( -2.193 0.054 0.000) 2.193 8.650 ( 0.807 0.790 0.000) 1.129 8.666 ( -0.936 0.136 0.000) 0.946 ======================= Grid point 140 (53/100) ======================= q-point: ( 0.00 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 0.000 2.804) 2.804 0.751 ( 0.000 -0.000 -6.044) 6.044 1.041 ( 0.000 0.000 1.824) 1.824 1.073 ( 0.000 0.000 6.804) 6.804 1.251 ( 0.000 0.000 0.268) 0.268 1.272 ( 0.000 -0.000 -0.330) 0.330 1.318 ( 0.000 -0.000 -1.707) 1.707 1.654 ( 0.000 -0.000 -3.252) 3.252 1.678 ( 0.000 -0.000 -0.186) 0.186 1.740 ( 0.000 -0.000 -1.826) 1.826 2.042 ( 0.000 0.000 2.281) 2.281 2.201 ( 0.000 -0.000 -3.047) 3.047 2.208 ( 0.000 0.000 3.578) 3.578 2.311 ( 0.000 0.000 1.156) 1.156 2.407 ( 0.000 -0.000 -0.239) 0.239 2.496 ( 0.000 0.000 2.686) 2.686 2.527 ( 0.000 0.000 10.611) 10.611 2.681 ( 0.000 0.000 5.157) 5.157 2.726 ( 0.000 -0.000 -2.206) 2.206 2.900 ( 0.000 -0.000 -0.287) 0.287 3.249 ( 0.000 -0.000 -6.718) 6.718 3.443 ( 0.000 -0.000 -4.104) 4.104 3.622 ( 0.000 -0.000 -0.708) 0.708 3.699 ( 0.000 0.000 0.371) 0.371 3.998 ( 0.000 0.000 0.590) 0.590 4.427 ( 0.000 -0.000 -0.596) 0.596 4.465 ( 0.000 -0.000 -0.743) 0.743 4.489 ( 0.000 0.000 0.536) 0.536 4.892 ( 0.000 0.000 0.069) 0.069 4.952 ( 0.000 0.000 1.686) 1.686 5.217 ( 0.000 0.000 0.601) 0.601 5.419 ( 0.000 -0.000 -0.120) 0.120 5.452 ( 0.000 0.000 2.386) 2.386 5.635 ( 0.000 0.000 1.325) 1.325 5.648 ( 0.000 -0.000 -1.767) 1.767 5.671 ( 0.000 0.000 0.440) 0.440 5.749 ( 0.000 0.000 0.214) 0.214 5.924 ( 0.000 -0.000 -0.886) 0.886 5.949 ( 0.000 -0.000 -0.341) 0.341 6.082 ( 0.000 0.000 0.502) 0.502 7.590 ( 0.000 0.000 0.669) 0.669 7.718 ( 0.000 0.000 0.800) 0.800 8.305 ( 0.000 0.000 0.074) 0.074 8.358 ( 0.000 -0.000 -0.610) 0.610 8.421 ( 0.000 0.000 0.722) 0.722 8.441 ( 0.000 -0.000 -0.576) 0.576 8.674 ( 0.000 -0.000 -0.939) 0.939 8.687 ( 0.000 -0.000 -0.092) 0.092 ======================= Grid point 141 (54/100) ======================= q-point: ( 0.14 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 2.115 0.000 1.085) 2.377 0.779 ( 2.134 -0.000 -5.030) 5.464 1.077 ( 1.567 0.000 5.079) 5.315 1.128 ( 7.911 0.000 1.300) 8.017 1.301 ( 4.402 0.000 1.801) 4.757 1.310 ( 2.161 0.000 0.397) 2.197 1.353 ( 6.022 -0.000 -1.102) 6.122 1.619 ( -1.809 -0.000 -4.075) 4.458 1.737 ( 4.152 0.000 0.159) 4.155 1.739 ( -0.229 -0.000 -1.950) 1.964 2.023 ( -2.079 0.000 2.437) 3.203 2.202 ( 0.521 -0.000 -3.091) 3.135 2.208 ( -0.138 0.000 3.682) 3.685 2.276 ( -3.325 0.000 1.098) 3.502 2.445 ( 3.472 -0.000 -0.306) 3.485 2.510 ( 1.131 0.000 2.450) 2.699 2.527 ( 0.084 0.000 9.836) 9.836 2.680 ( -0.176 0.000 4.892) 4.895 2.728 ( 0.372 -0.000 -1.411) 1.459 2.891 ( -0.887 -0.000 -0.255) 0.923 3.249 ( -0.003 -0.000 -6.629) 6.629 3.426 ( -1.736 -0.000 -4.160) 4.508 3.637 ( 1.522 -0.000 -0.608) 1.639 3.727 ( 2.630 0.000 0.325) 2.650 3.992 ( -0.449 0.000 0.446) 0.633 4.395 ( -3.215 -0.000 -0.530) 3.258 4.461 ( -0.419 -0.000 -0.606) 0.737 4.487 ( -0.281 0.000 0.506) 0.578 4.899 ( 0.702 0.000 0.124) 0.713 4.950 ( -0.145 0.000 1.605) 1.611 5.216 ( -0.079 0.000 0.577) 0.582 5.369 ( -3.259 0.000 0.455) 3.291 5.498 ( 2.829 0.000 2.000) 3.465 5.628 ( -0.715 0.000 1.399) 1.571 5.650 ( 0.300 -0.000 -1.952) 1.975 5.680 ( 0.858 0.000 0.425) 0.957 5.747 ( -0.161 0.000 0.208) 0.263 5.873 ( -3.410 -0.000 -1.030) 3.562 5.989 ( 2.282 -0.000 -0.218) 2.293 6.079 ( -0.232 0.000 0.492) 0.544 7.591 ( 0.105 0.000 0.687) 0.695 7.706 ( -1.151 0.000 0.826) 1.417 8.299 ( -0.658 0.000 0.050) 0.660 8.339 ( -1.711 -0.000 -0.517) 1.788 8.428 ( 0.621 0.000 0.662) 0.908 8.452 ( 0.927 -0.000 -0.635) 1.124 8.665 ( -0.819 -0.000 -0.758) 1.116 8.679 ( -0.780 -0.000 -0.162) 0.796 ======================= Grid point 142 (55/100) ======================= q-point: ( 0.29 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 1.030 -0.000 -1.566) 1.874 0.804 ( 0.467 -0.000 -3.482) 3.513 1.151 ( 5.784 0.000 3.211) 6.616 1.262 ( 5.111 -0.000 -0.300) 5.120 1.348 ( 2.340 0.000 2.354) 3.319 1.383 ( 3.662 0.000 4.115) 5.508 1.541 ( 11.423 0.000 0.274) 11.426 1.594 ( -0.812 -0.000 -6.827) 6.876 1.731 ( 0.124 -0.000 -2.394) 2.397 1.815 ( 3.778 0.000 1.464) 4.051 1.974 ( -2.656 0.000 2.252) 3.483 2.173 ( -4.976 0.000 3.089) 5.857 2.222 ( 1.308 -0.000 -2.535) 2.852 2.228 ( -0.297 0.000 0.938) 0.984 2.498 ( 0.939 0.000 3.574) 3.695 2.525 ( 0.250 0.000 2.601) 2.613 2.549 ( 3.179 0.000 4.192) 5.261 2.675 ( -0.339 0.000 3.971) 3.986 2.746 ( 1.633 0.000 0.168) 1.641 2.867 ( -1.638 -0.000 -0.051) 1.638 3.254 ( 0.658 -0.000 -6.291) 6.325 3.382 ( -2.788 -0.000 -4.388) 5.199 3.676 ( 2.562 -0.000 -0.370) 2.589 3.776 ( 1.773 0.000 0.307) 1.799 3.998 ( 1.777 0.000 0.048) 1.777 4.313 ( -5.478 -0.000 -0.456) 5.497 4.453 ( -0.331 -0.000 -0.276) 0.430 4.477 ( -0.801 0.000 0.484) 0.936 4.915 ( 0.912 0.000 0.315) 0.965 4.946 ( -0.255 0.000 1.376) 1.400 5.217 ( 0.310 0.000 0.504) 0.591 5.310 ( -2.914 0.000 0.381) 2.939 5.544 ( 2.025 0.000 2.455) 3.182 5.612 ( -0.950 0.000 1.642) 1.897 5.662 ( 1.071 -0.000 -2.304) 2.540 5.699 ( 1.095 0.000 0.364) 1.154 5.743 ( -0.313 0.000 0.187) 0.365 5.807 ( -3.494 -0.000 -1.388) 3.759 6.025 ( 1.585 0.000 0.048) 1.586 6.073 ( -0.414 0.000 0.457) 0.617 7.596 ( 0.538 0.000 0.736) 0.912 7.677 ( -1.834 0.000 0.867) 2.028 8.284 ( -0.798 -0.000 -0.024) 0.798 8.305 ( -1.762 -0.000 -0.384) 1.803 8.442 ( 0.888 0.000 0.492) 1.015 8.467 ( 0.512 -0.000 -0.578) 0.772 8.648 ( -0.819 -0.000 -0.456) 0.938 8.661 ( -1.013 -0.000 -0.307) 1.058 ======================= Grid point 143 (56/100) ======================= q-point: ( 0.43 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.354 -0.000 -2.973) 2.994 0.806 ( -0.096 -0.000 -3.215) 3.217 1.260 ( 4.848 0.000 2.214) 5.330 1.309 ( -0.112 0.000 0.231) 0.257 1.395 ( 2.340 0.000 4.741) 5.288 1.420 ( 0.092 0.000 5.840) 5.841 1.597 ( 1.289 -0.000 -8.632) 8.728 1.631 ( -1.358 -0.000 -5.458) 5.625 1.830 ( 8.157 0.000 2.905) 8.659 1.869 ( 1.766 0.000 3.110) 3.576 1.943 ( 0.462 0.000 0.622) 0.774 2.049 ( -7.694 0.000 1.186) 7.785 2.235 ( 0.547 0.000 0.400) 0.678 2.239 ( 0.301 -0.000 -1.228) 1.264 2.505 ( 0.435 0.000 4.845) 4.865 2.518 ( -0.799 0.000 3.617) 3.704 2.618 ( 3.275 0.000 1.624) 3.656 2.661 ( -1.357 0.000 2.514) 2.857 2.786 ( 2.388 0.000 0.860) 2.538 2.830 ( -2.247 0.000 0.467) 2.295 3.278 ( 2.010 -0.000 -5.632) 5.979 3.326 ( -2.955 -0.000 -4.886) 5.710 3.728 ( 2.841 -0.000 -0.095) 2.842 3.775 ( -1.721 0.000 0.176) 1.730 4.073 ( 5.860 -0.000 -0.259) 5.866 4.196 ( -6.729 -0.000 -0.373) 6.739 4.451 ( 0.220 0.000 0.089) 0.237 4.461 ( -0.757 0.000 0.360) 0.838 4.930 ( 0.682 0.000 0.648) 0.941 4.940 ( -0.404 0.000 1.037) 1.113 5.230 ( 1.185 0.000 0.406) 1.252 5.262 ( -2.163 0.000 0.349) 2.191 5.574 ( 1.206 0.000 2.444) 2.725 5.593 ( -0.980 0.000 2.020) 2.245 5.693 ( 2.177 -0.000 -2.132) 3.048 5.718 ( 0.739 0.000 0.287) 0.793 5.735 ( -0.538 0.000 0.114) 0.550 5.746 ( -2.889 -0.000 -1.800) 3.404 6.049 ( 0.978 0.000 0.254) 1.011 6.064 ( -0.611 0.000 0.385) 0.723 7.613 ( 1.247 0.000 0.805) 1.484 7.642 ( -1.820 0.000 0.861) 2.014 8.273 ( -0.217 -0.000 -0.135) 0.255 8.279 ( -0.865 -0.000 -0.257) 0.902 8.459 ( 0.782 0.000 0.184) 0.803 8.469 ( -0.287 -0.000 -0.246) 0.378 8.639 ( -0.095 -0.000 -0.365) 0.377 8.645 ( -0.642 -0.000 -0.387) 0.750 ======================= Grid point 147 (57/100) ======================= q-point: ( 0.00 -0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 -0.982 3.035) 3.190 0.750 ( 0.000 1.516 -1.029) 1.832 1.034 ( 0.000 -0.367 -2.030) 2.063 1.070 ( 0.000 -0.308 -6.097) 6.105 1.240 ( 0.000 -1.977 -0.410) 2.019 1.272 ( 0.000 2.116 -0.622) 2.206 1.337 ( 0.000 -0.304 3.353) 3.367 1.683 ( 0.000 -0.030 5.183) 5.183 1.684 ( 0.000 0.012 0.814) 0.814 1.744 ( 0.000 -0.066 2.185) 2.186 2.064 ( 0.000 1.413 -3.181) 3.481 2.132 ( 0.000 -0.258 -0.432) 0.503 2.244 ( 0.000 -1.239 0.932) 1.550 2.315 ( 0.000 -0.316 -0.677) 0.747 2.412 ( 0.000 0.182 0.648) 0.673 2.519 ( 0.000 -0.480 -2.470) 2.516 2.605 ( 0.000 0.061 -2.318) 2.319 2.658 ( 0.000 -1.441 -4.913) 5.120 2.678 ( 0.000 1.839 -5.129) 5.449 2.895 ( 0.000 0.041 -0.180) 0.184 3.223 ( 0.000 0.313 4.672) 4.682 3.449 ( 0.000 -0.122 4.809) 4.811 3.624 ( 0.000 0.007 0.817) 0.817 3.697 ( 0.000 0.021 -0.553) 0.554 4.001 ( 0.000 -0.036 -0.099) 0.105 4.421 ( 0.000 0.073 -0.066) 0.098 4.467 ( 0.000 -0.013 0.837) 0.837 4.489 ( 0.000 -0.007 -0.477) 0.477 4.891 ( 0.000 0.004 -0.108) 0.109 4.959 ( 0.000 -0.091 -0.939) 0.943 5.213 ( 0.000 0.044 -0.937) 0.938 5.419 ( 0.000 0.002 0.104) 0.104 5.454 ( 0.000 -0.025 -2.157) 2.157 5.637 ( 0.000 -0.017 -1.238) 1.238 5.648 ( 0.000 -0.000 1.833) 1.833 5.671 ( 0.000 -0.001 -0.431) 0.431 5.749 ( 0.000 -0.002 -0.195) 0.195 5.921 ( 0.000 0.028 0.623) 0.623 5.950 ( 0.000 -0.007 0.403) 0.403 6.080 ( 0.000 0.012 -0.611) 0.611 7.583 ( 0.000 0.060 -1.321) 1.323 7.721 ( 0.000 -0.023 -0.457) 0.457 8.312 ( 0.000 -0.083 0.625) 0.631 8.353 ( 0.000 0.062 0.108) 0.125 8.430 ( 0.000 -0.228 0.028) 0.230 8.434 ( 0.000 0.215 -0.046) 0.220 8.668 ( 0.000 0.022 0.324) 0.325 8.688 ( 0.000 0.026 0.150) 0.152 ======================= Grid point 148 (58/100) ======================= q-point: ( 0.14 -0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.794 0.189 -1.151) 1.411 0.766 ( 3.134 0.088 3.634) 4.799 1.070 ( 1.296 -0.146 -4.958) 5.126 1.123 ( 7.890 -0.053 -1.321) 8.000 1.294 ( 4.579 -1.530 -1.826) 5.161 1.329 ( 5.185 1.275 -1.048) 5.442 1.350 ( 2.970 -0.037 2.327) 3.773 1.636 ( -1.942 -0.147 4.878) 5.252 1.742 ( 1.058 -1.060 2.299) 2.744 1.761 ( 3.498 1.173 2.161) 4.276 2.070 ( -0.785 0.772 -0.147) 1.111 2.115 ( -0.141 0.177 -3.029) 3.038 2.235 ( -1.175 -1.274 -0.458) 1.792 2.291 ( -2.333 -0.125 0.759) 2.457 2.438 ( 2.387 0.042 -0.257) 2.401 2.525 ( 0.483 -0.496 -2.872) 2.954 2.601 ( -0.431 0.261 -2.191) 2.248 2.660 ( -0.046 -0.595 -5.335) 5.368 2.687 ( 1.292 0.914 -4.079) 4.375 2.888 ( -0.693 0.039 -0.080) 0.699 3.225 ( 0.325 0.254 4.825) 4.842 3.433 ( -1.658 -0.114 4.919) 5.192 3.638 ( 1.449 0.004 0.660) 1.592 3.724 ( 2.532 0.038 -0.618) 2.607 3.994 ( -0.584 -0.023 -0.095) 0.592 4.388 ( -3.285 0.085 -0.231) 3.294 4.463 ( -0.335 -0.082 0.798) 0.869 4.490 ( -0.093 0.033 -0.246) 0.265 4.898 ( 0.695 -0.010 -0.169) 0.715 4.957 ( -0.213 -0.071 -0.926) 0.953 5.212 ( -0.056 0.041 -0.892) 0.895 5.370 ( -3.270 -0.004 -0.403) 3.295 5.500 ( 2.845 -0.021 -1.844) 3.391 5.629 ( -0.716 -0.014 -1.319) 1.501 5.650 ( 0.255 0.002 1.988) 2.004 5.680 ( 0.860 -0.002 -0.408) 0.952 5.748 ( -0.163 -0.001 -0.190) 0.250 5.871 ( -3.392 0.018 0.866) 3.501 5.989 ( 2.296 0.000 0.211) 2.306 6.078 ( -0.216 0.010 -0.586) 0.625 7.584 ( 0.196 0.052 -1.258) 1.274 7.710 ( -1.142 -0.026 -0.471) 1.236 8.305 ( -0.758 -0.070 0.550) 0.939 8.335 ( -1.638 0.049 0.115) 1.643 8.436 ( 0.581 -0.202 0.128) 0.628 8.444 ( 0.890 0.202 -0.143) 0.924 8.661 ( -0.708 -0.004 0.297) 0.767 8.678 ( -0.928 0.052 0.061) 0.931 ======================= Grid point 149 (59/100) ======================= q-point: ( 0.29 -0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -0.304 -2.439 0.582) 2.526 0.807 ( 0.997 2.817 1.914) 3.548 1.146 ( 6.201 -0.244 -2.883) 6.842 1.254 ( 5.156 0.336 -0.460) 5.188 1.364 ( 2.574 -1.869 -1.238) 3.414 1.386 ( 3.297 1.141 -2.861) 4.512 1.537 ( 11.943 -0.116 -0.556) 11.956 1.610 ( -0.682 -0.107 7.267) 7.300 1.742 ( -0.003 0.080 3.266) 3.267 1.841 ( 4.120 -0.083 1.017) 4.244 2.022 ( -3.029 0.913 1.477) 3.491 2.148 ( 2.381 -0.170 -3.631) 4.345 2.180 ( -4.934 -0.441 -2.713) 5.647 2.250 ( -1.603 -0.579 2.414) 2.955 2.488 ( 2.631 -0.540 -1.475) 3.064 2.534 ( 0.527 -0.119 -3.646) 3.686 2.593 ( -0.343 0.500 -2.420) 2.495 2.652 ( -0.751 0.681 -5.302) 5.398 2.728 ( 2.894 -0.238 -2.324) 3.719 2.869 ( -1.309 0.009 0.084) 1.311 3.239 ( 1.233 0.103 5.163) 5.309 3.390 ( -2.801 -0.082 5.158) 5.870 3.676 ( 2.459 0.005 0.286) 2.475 3.772 ( 1.786 0.058 -0.688) 1.915 3.996 ( 1.523 0.015 -0.104) 1.527 4.304 ( -5.473 0.095 -0.363) 5.486 4.457 ( -0.247 -0.275 0.692) 0.784 4.483 ( -0.626 0.171 0.066) 0.652 4.914 ( 0.926 -0.073 -0.338) 0.989 4.952 ( -0.357 0.006 -0.875) 0.945 5.214 ( 0.351 0.031 -0.760) 0.838 5.310 ( -2.951 0.000 -0.384) 2.976 5.547 ( 2.042 -0.027 -2.287) 3.066 5.613 ( -0.932 -0.013 -1.548) 1.807 5.661 ( 1.016 0.011 2.274) 2.490 5.699 ( 1.076 -0.001 -0.358) 1.134 5.743 ( -0.308 -0.001 -0.163) 0.348 5.806 ( -3.465 0.014 1.264) 3.688 6.026 ( 1.597 -0.003 -0.025) 1.597 6.073 ( -0.389 0.006 -0.512) 0.643 7.592 ( 0.690 0.031 -1.091) 1.291 7.681 ( -1.871 -0.028 -0.532) 1.946 8.288 ( -0.945 -0.042 0.385) 1.022 8.302 ( -1.687 0.033 0.121) 1.692 8.449 ( 0.745 -0.251 0.181) 0.807 8.460 ( 0.688 0.264 -0.138) 0.749 8.645 ( -0.828 -0.088 0.174) 0.851 8.657 ( -1.152 0.148 -0.113) 1.167 ======================= Grid point 150 (60/100) ======================= q-point: ( 0.43 -0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -0.233 -4.340 1.389) 4.563 0.815 ( 0.102 4.872 1.061) 4.987 1.261 ( 4.960 -0.226 -1.434) 5.168 1.308 ( 0.306 0.351 -0.501) 0.683 1.406 ( 1.687 -1.635 -3.467) 4.188 1.428 ( 0.777 0.611 -4.765) 4.866 1.602 ( 0.677 -1.658 9.099) 9.274 1.646 ( -0.927 1.862 6.397) 6.727 1.845 ( 10.007 -0.743 -1.751) 10.186 1.903 ( 2.526 -1.424 0.086) 2.901 1.977 ( -1.448 2.814 1.566) 3.531 2.051 ( -8.340 0.006 -1.248) 8.433 2.191 ( 1.941 -0.599 -2.350) 3.106 2.223 ( -1.461 -0.826 -0.103) 1.681 2.522 ( 0.759 -1.726 -1.154) 2.211 2.548 ( 0.864 1.651 -3.362) 3.844 2.591 ( 0.137 -1.405 -4.506) 4.722 2.635 ( -0.881 2.553 -4.759) 5.472 2.786 ( 2.896 -0.738 -0.806) 3.095 2.838 ( -2.037 0.163 -0.080) 2.045 3.274 ( 2.535 -0.153 5.416) 5.982 3.332 ( -3.197 0.069 5.355) 6.237 3.726 ( 2.749 0.004 -0.134) 2.752 3.771 ( -1.663 0.063 -0.485) 1.734 4.067 ( 5.695 0.062 -0.252) 5.701 4.188 ( -6.655 0.090 -0.364) 6.666 4.456 ( 0.098 -0.737 0.531) 0.913 4.471 ( -0.535 0.596 0.325) 0.865 4.930 ( 0.665 -0.318 -0.569) 0.931 4.944 ( -0.424 0.261 -0.753) 0.903 5.229 ( 1.235 0.019 -0.579) 1.364 5.261 ( -2.211 0.008 -0.432) 2.253 5.576 ( 1.177 -0.031 -2.286) 2.572 5.595 ( -0.946 -0.012 -1.893) 2.116 5.691 ( 2.131 0.018 2.006) 2.927 5.717 ( 0.581 0.008 -0.295) 0.651 5.736 ( -0.498 -0.003 -0.042) 0.499 5.745 ( -2.730 0.004 1.719) 3.226 6.049 ( 0.970 -0.003 -0.228) 0.997 6.064 ( -0.588 0.001 -0.392) 0.707 7.612 ( 1.409 0.004 -0.873) 1.657 7.644 ( -1.935 -0.019 -0.670) 2.048 8.274 ( -0.352 -0.012 0.232) 0.422 8.278 ( -0.766 0.015 0.147) 0.781 8.461 ( 0.403 -0.415 0.127) 0.592 8.468 ( 0.159 0.429 0.027) 0.459 8.634 ( -0.310 -0.282 -0.058) 0.423 8.640 ( -0.544 0.360 -0.175) 0.676 ======================= Grid point 154 (61/100) ======================= q-point: ( 0.00 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 0.000 0.592 -6.210) 6.238 0.862 ( 0.000 0.823 7.667) 7.711 0.897 ( 0.000 -1.305 -9.655) 9.743 0.962 ( 0.000 -0.403 -4.944) 4.960 1.225 ( 0.000 -0.845 -0.130) 0.855 1.276 ( 0.000 1.359 0.323) 1.397 1.417 ( 0.000 -0.154 3.593) 3.596 1.714 ( 0.000 -0.399 2.431) 2.464 1.780 ( 0.000 -1.819 3.332) 3.796 1.812 ( 0.000 -0.030 4.319) 4.319 1.936 ( 0.000 2.626 -11.128) 11.433 2.130 ( 0.000 -1.872 -1.378) 2.324 2.221 ( 0.000 -3.248 -4.382) 5.454 2.285 ( 0.000 -0.457 -1.860) 1.915 2.336 ( 0.000 0.735 -7.697) 7.732 2.429 ( 0.000 -0.044 0.912) 0.913 2.542 ( 0.000 -1.371 -3.300) 3.574 2.569 ( 0.000 -0.414 -1.828) 1.874 2.643 ( 0.000 3.505 -0.298) 3.518 2.891 ( 0.000 0.219 -0.408) 0.463 3.340 ( 0.000 0.793 4.236) 4.310 3.549 ( 0.000 -0.399 3.457) 3.480 3.679 ( 0.000 0.225 5.555) 5.560 3.680 ( 0.000 0.088 -1.146) 1.149 4.008 ( 0.000 -0.455 1.324) 1.400 4.424 ( 0.000 0.333 0.159) 0.370 4.471 ( 0.000 -0.030 -1.287) 1.287 4.497 ( 0.000 -0.012 2.188) 2.188 4.888 ( 0.000 0.023 -0.248) 0.249 4.914 ( 0.000 -0.368 -3.402) 3.422 5.183 ( 0.000 0.132 -2.120) 2.124 5.388 ( 0.000 -0.090 -4.015) 4.016 5.423 ( 0.000 0.009 0.272) 0.272 5.593 ( 0.000 -0.008 -2.886) 2.886 5.656 ( 0.000 -0.008 -0.975) 0.975 5.700 ( 0.000 -0.047 2.986) 2.986 5.742 ( 0.000 -0.008 -0.507) 0.507 5.943 ( 0.000 0.122 1.330) 1.336 5.963 ( 0.000 -0.031 0.828) 0.828 6.059 ( 0.000 0.064 -1.577) 1.578 7.545 ( 0.000 0.271 -2.357) 2.373 7.701 ( 0.000 -0.145 -1.412) 1.419 8.327 ( 0.000 -0.435 0.942) 1.038 8.360 ( 0.000 0.319 0.395) 0.508 8.422 ( 0.000 -0.747 -0.418) 0.856 8.440 ( 0.000 0.673 0.272) 0.726 8.683 ( 0.000 -0.015 0.841) 0.842 8.693 ( 0.000 0.379 0.519) 0.643 ======================= Grid point 155 (62/100) ======================= q-point: ( 0.14 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 3.012 0.914 -4.826) 5.762 0.859 ( -0.596 -0.268 -1.335) 1.487 0.957 ( 6.313 -0.202 0.409) 6.330 1.074 ( 10.260 -0.497 -4.007) 11.026 1.260 ( 3.315 -0.557 -0.420) 3.388 1.317 ( 4.275 1.146 -0.170) 4.429 1.413 ( 0.178 -0.048 3.060) 3.065 1.729 ( 1.312 -0.463 3.726) 3.978 1.785 ( 0.770 -2.411 1.972) 3.208 1.833 ( 1.408 0.483 2.934) 3.290 1.947 ( 1.114 2.524 -10.280) 10.644 2.118 ( -0.900 -2.000 -0.450) 2.239 2.182 ( -3.474 -1.970 -4.342) 5.899 2.278 ( -0.810 -1.158 -3.582) 3.851 2.358 ( 1.810 -0.245 -5.076) 5.395 2.432 ( 0.377 0.987 -1.163) 1.571 2.544 ( -0.311 -1.475 -0.780) 1.698 2.589 ( 2.014 -0.692 -2.618) 3.374 2.640 ( 0.256 3.547 -1.087) 3.719 2.886 ( -0.485 0.169 -0.245) 0.569 3.345 ( 0.593 0.676 4.424) 4.515 3.536 ( -1.360 -0.378 3.609) 3.875 3.686 ( 0.803 0.176 5.021) 5.088 3.707 ( 2.597 0.165 -0.937) 2.766 4.001 ( -0.588 -0.371 1.264) 1.442 4.385 ( -3.601 0.361 -0.314) 3.632 4.478 ( 0.219 -0.215 -0.512) 0.597 4.492 ( -0.420 0.053 1.823) 1.871 4.892 ( 0.392 -0.028 -0.492) 0.629 4.913 ( -0.053 -0.289 -3.285) 3.298 5.183 ( 0.104 0.126 -2.007) 2.014 5.348 ( -2.853 -0.032 -2.015) 3.493 5.456 ( 2.127 -0.050 -1.829) 2.806 5.584 ( -0.876 -0.013 -2.920) 3.049 5.666 ( 0.934 -0.011 -0.941) 1.326 5.703 ( 0.339 -0.024 2.846) 2.866 5.741 ( -0.046 -0.014 -0.329) 0.333 5.900 ( -2.860 0.079 1.782) 3.371 5.995 ( 1.813 -0.002 0.359) 1.848 6.057 ( -0.140 0.056 -1.530) 1.538 7.548 ( 0.307 0.240 -2.307) 2.339 7.689 ( -1.217 -0.155 -1.461) 1.908 8.317 ( -0.926 -0.372 0.807) 1.283 8.342 ( -1.665 0.258 0.395) 1.730 8.430 ( 0.733 -0.768 -0.333) 1.113 8.450 ( 0.862 0.755 0.301) 1.185 8.674 ( -0.942 -0.028 0.692) 1.169 8.682 ( -1.066 0.374 0.416) 1.204 ======================= Grid point 156 (63/100) ======================= q-point: ( 0.29 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 1.909 -0.032 -1.879) 2.679 0.852 ( 0.036 1.547 -2.012) 2.538 1.096 ( 7.593 -0.707 1.407) 7.754 1.244 ( 5.627 -0.251 -0.797) 5.689 1.329 ( 3.637 -0.283 0.158) 3.651 1.386 ( 1.586 -0.213 1.613) 2.272 1.505 ( 11.053 0.737 -2.388) 11.332 1.753 ( 1.112 -1.124 6.130) 6.331 1.804 ( 0.989 -1.974 -0.956) 2.406 1.848 ( 0.101 0.431 -0.339) 0.557 1.960 ( -0.197 2.410 -7.260) 7.652 2.095 ( -3.474 -2.008 -4.279) 5.866 2.128 ( 0.148 -0.881 0.280) 0.937 2.251 ( -2.141 -1.861 -3.031) 4.152 2.393 ( 1.857 -0.595 -3.782) 4.255 2.446 ( 1.074 1.776 -2.866) 3.538 2.530 ( -0.983 -1.381 -0.640) 1.812 2.601 ( -0.411 1.944 -2.280) 3.025 2.689 ( 4.277 0.571 -1.254) 4.494 2.871 ( -1.224 0.061 0.024) 1.226 3.363 ( 1.424 0.376 4.789) 5.010 3.500 ( -2.372 -0.314 3.979) 4.643 3.708 ( 1.542 0.120 3.863) 4.161 3.760 ( 2.304 0.223 -0.213) 2.325 4.001 ( 1.240 -0.116 0.839) 1.502 4.298 ( -5.558 0.382 -0.522) 5.596 4.473 ( -0.573 -0.637 0.856) 1.211 4.485 ( -0.281 0.237 0.559) 0.669 4.899 ( 0.314 -0.252 -1.274) 1.337 4.913 ( 0.034 -0.005 -2.824) 2.824 5.190 ( 0.635 0.106 -1.696) 1.814 5.294 ( -2.788 0.004 -1.347) 3.096 5.491 ( 1.607 -0.074 -2.705) 3.147 5.564 ( -1.198 -0.028 -3.030) 3.258 5.687 ( 1.167 -0.010 -0.831) 1.433 5.712 ( 0.567 0.031 1.915) 1.997 5.742 ( 0.205 -0.033 0.625) 0.659 5.845 ( -2.921 0.062 2.338) 3.742 6.023 ( 1.161 -0.017 -0.248) 1.187 6.054 ( -0.233 0.034 -1.387) 1.407 7.559 ( 0.878 0.153 -2.170) 2.346 7.658 ( -2.013 -0.151 -1.593) 2.572 8.297 ( -1.118 -0.233 0.580) 1.281 8.308 ( -1.718 0.174 0.384) 1.769 8.446 ( 0.907 -0.719 -0.121) 1.164 8.466 ( 0.687 0.732 0.292) 1.045 8.652 ( -1.243 -0.057 0.288) 1.277 8.659 ( -1.207 0.452 0.286) 1.320 ======================= Grid point 157 (64/100) ======================= q-point: ( 0.43 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 0.495 -1.662 0.418) 1.784 0.857 ( 0.295 3.741 -1.283) 3.966 1.219 ( 5.144 -0.908 -0.182) 5.227 1.280 ( -1.082 -0.445 -0.514) 1.278 1.385 ( 1.978 -0.334 1.908) 2.768 1.407 ( 0.542 0.018 1.848) 1.926 1.719 ( 8.960 -0.322 -3.645) 9.678 1.769 ( 0.691 -1.775 5.210) 5.548 1.820 ( -0.111 -0.142 0.879) 0.897 1.836 ( -0.419 -0.921 -3.890) 4.020 1.946 ( -1.045 1.054 -5.612) 5.805 2.014 ( -3.823 1.872 -4.328) 6.070 2.157 ( 2.034 -1.923 -0.398) 2.827 2.204 ( -2.567 -2.274 -0.733) 3.507 2.423 ( 1.106 -0.170 -4.067) 4.218 2.464 ( 0.522 1.850 -2.783) 3.383 2.515 ( -0.482 -2.147 -1.395) 2.606 2.593 ( -0.286 3.180 -2.560) 4.093 2.769 ( 3.803 -0.513 -0.298) 3.848 2.838 ( -2.322 0.182 -0.003) 2.330 3.399 ( 2.356 -0.015 4.904) 5.441 3.451 ( -2.773 -0.148 4.434) 5.232 3.741 ( 1.805 0.009 2.429) 3.026 3.773 ( -0.769 0.283 1.324) 1.557 4.065 ( 5.352 0.184 -0.050) 5.356 4.182 ( -6.559 0.336 -0.455) 6.583 4.464 ( -0.271 -0.848 0.873) 1.247 4.480 ( -0.180 0.284 0.510) 0.611 4.903 ( 0.061 -0.490 -2.052) 2.111 4.914 ( 0.065 0.275 -2.341) 2.357 5.209 ( 1.496 0.074 -1.343) 2.011 5.245 ( -2.291 0.043 -1.173) 2.574 5.518 ( 1.255 -0.076 -3.065) 3.313 5.541 ( -1.216 -0.047 -3.118) 3.347 5.707 ( 0.868 -0.003 -0.705) 1.118 5.717 ( -0.164 0.050 -0.208) 0.270 5.756 ( 1.440 -0.021 2.599) 2.971 5.794 ( -2.459 0.032 2.758) 3.695 6.040 ( 0.625 -0.014 -0.758) 0.983 6.048 ( -0.342 0.007 -1.136) 1.187 7.582 ( 1.623 0.031 -1.981) 2.561 7.618 ( -2.130 -0.087 -1.777) 2.775 8.281 ( -0.449 -0.081 0.415) 0.616 8.284 ( -0.752 0.082 0.395) 0.853 8.460 ( 0.502 -0.506 0.129) 0.724 8.473 ( 0.145 0.429 0.190) 0.491 8.634 ( -0.502 0.043 0.143) 0.524 8.641 ( -0.570 0.509 0.021) 0.764 ======================= Grid point 161 (65/100) ======================= q-point: ( 0.00 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 0.000 0.496 -8.241) 8.256 0.705 ( 0.000 -5.606 -7.082) 9.032 0.834 ( 0.000 0.338 -6.406) 6.415 1.003 ( 0.000 2.244 4.053) 4.632 1.224 ( 0.000 0.152 0.186) 0.241 1.306 ( 0.000 -0.092 2.203) 2.205 1.338 ( 0.000 2.050 -17.766) 17.884 1.672 ( 0.000 -3.085 -9.968) 10.434 1.762 ( 0.000 -0.529 -5.453) 5.479 1.777 ( 0.000 -1.357 4.341) 4.548 1.902 ( 0.000 0.346 4.467) 4.480 2.026 ( 0.000 -2.700 0.218) 2.709 2.191 ( 0.000 -3.425 2.821) 4.437 2.247 ( 0.000 -0.318 -1.626) 1.657 2.326 ( 0.000 3.127 0.849) 3.240 2.442 ( 0.000 -0.341 0.366) 0.500 2.452 ( 0.000 -0.053 -3.889) 3.890 2.586 ( 0.000 -1.547 1.340) 2.047 2.680 ( 0.000 3.650 2.578) 4.469 2.877 ( 0.000 0.326 -1.226) 1.269 3.371 ( 0.000 0.461 -0.740) 0.872 3.560 ( 0.000 -0.043 -1.707) 1.708 3.657 ( 0.000 0.110 -1.148) 1.153 3.847 ( 0.000 0.543 10.258) 10.273 4.045 ( 0.000 -1.255 2.449) 2.752 4.423 ( 0.000 0.498 -0.822) 0.961 4.442 ( 0.000 -0.046 -1.508) 1.508 4.553 ( 0.000 -0.001 3.376) 3.376 4.828 ( 0.000 -0.460 -4.724) 4.746 4.883 ( 0.000 0.051 -0.281) 0.285 5.134 ( 0.000 -0.010 -2.742) 2.742 5.308 ( 0.000 -0.064 -3.814) 3.815 5.429 ( 0.000 0.015 0.299) 0.299 5.533 ( 0.000 0.154 -2.965) 2.969 5.636 ( 0.000 -0.021 -0.965) 0.965 5.731 ( 0.000 -0.009 -0.563) 0.563 5.757 ( 0.000 -0.093 2.711) 2.713 5.967 ( 0.000 0.200 0.940) 0.961 5.979 ( 0.000 -0.052 0.763) 0.765 6.022 ( 0.000 0.133 -2.074) 2.078 7.501 ( 0.000 0.379 -2.147) 2.180 7.669 ( 0.000 -0.319 -1.608) 1.639 8.343 ( 0.000 -0.793 0.999) 1.275 8.369 ( 0.000 0.574 0.179) 0.601 8.405 ( 0.000 -1.157 -0.624) 1.314 8.452 ( 0.000 0.995 0.439) 1.088 8.682 ( 0.000 0.090 -0.707) 0.713 8.723 ( 0.000 0.952 1.594) 1.857 ======================= Grid point 162 (66/100) ======================= q-point: ( 0.14 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 5.555 2.094 -6.438) 8.757 0.704 ( 0.515 -3.995 -7.528) 8.538 0.961 ( 11.949 -0.657 -6.057) 13.412 1.078 ( 6.856 1.306 5.686) 9.002 1.261 ( 3.753 0.621 -0.667) 3.862 1.336 ( 2.839 0.594 -2.990) 4.166 1.367 ( 3.455 1.530 -9.171) 9.919 1.659 ( -1.503 -2.560 -7.802) 8.348 1.720 ( -3.186 -0.533 -7.851) 8.489 1.799 ( 1.670 -0.867 2.370) 3.027 1.948 ( 3.715 -0.317 4.390) 5.760 2.030 ( 0.479 -2.689 1.002) 2.909 2.149 ( -3.510 -3.360 0.738) 4.915 2.242 ( -0.436 0.177 0.302) 0.559 2.355 ( 2.239 1.632 0.823) 2.891 2.403 ( -1.064 0.206 -1.835) 2.131 2.522 ( 3.864 -0.854 -1.371) 4.188 2.579 ( -0.694 -0.865 1.219) 1.648 2.665 ( -0.969 3.630 1.749) 4.144 2.875 ( -0.186 0.260 -1.047) 1.095 3.376 ( 0.640 0.380 -0.856) 1.134 3.548 ( -1.250 -0.048 -1.756) 2.156 3.690 ( 3.314 0.189 -0.726) 3.398 3.845 ( -0.171 0.508 9.775) 9.789 4.037 ( -0.737 -1.122 2.358) 2.713 4.372 ( -3.941 0.493 -1.476) 4.237 4.466 ( 1.053 -0.116 -0.510) 1.176 4.543 ( -0.942 -0.032 3.214) 3.349 4.829 ( 0.077 -0.428 -4.687) 4.707 4.881 ( -0.235 0.035 -0.765) 0.801 5.138 ( 0.435 0.012 -2.516) 2.554 5.292 ( -1.507 -0.035 -3.172) 3.512 5.435 ( 0.631 -0.027 -0.409) 0.752 5.524 ( -0.881 0.101 -2.920) 3.052 5.647 ( 1.009 -0.022 -0.938) 1.378 5.726 ( -0.441 0.005 -0.416) 0.606 5.765 ( 0.757 -0.086 2.557) 2.668 5.936 ( -2.202 0.145 1.587) 2.718 6.000 ( 1.050 -0.023 0.067) 1.053 6.021 ( -0.049 0.119 -2.035) 2.039 7.504 ( 0.360 0.344 -2.123) 2.181 7.656 ( -1.322 -0.321 -1.655) 2.143 8.331 ( -1.159 -0.635 0.772) 1.531 8.350 ( -1.706 0.389 0.134) 1.755 8.416 ( 0.986 -1.174 -0.388) 1.581 8.464 ( 0.959 1.160 0.535) 1.597 8.672 ( -1.049 0.211 -0.731) 1.296 8.707 ( -1.503 0.632 1.338) 2.109 ======================= Grid point 163 (67/100) ======================= q-point: ( 0.29 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 3.004 1.156 -5.742) 6.583 0.736 ( 2.667 0.575 -7.413) 7.899 1.174 ( 7.642 -2.435 -2.582) 8.426 1.219 ( 7.795 0.068 4.066) 8.792 1.352 ( 5.101 1.301 -0.278) 5.271 1.413 ( 5.285 0.541 -3.186) 6.195 1.464 ( 6.180 1.756 -2.239) 6.804 1.615 ( -2.302 -0.601 -6.144) 6.588 1.663 ( -2.456 -0.435 -13.912) 14.134 1.831 ( 1.491 -0.902 0.509) 1.815 1.999 ( 0.800 -1.130 4.969) 5.158 2.038 ( -0.568 -1.309 3.004) 3.326 2.094 ( -1.008 -4.487 -0.943) 4.694 2.232 ( -0.550 -0.404 0.621) 0.923 2.383 ( 0.670 -0.487 0.045) 0.830 2.414 ( 2.045 0.872 -0.252) 2.238 2.555 ( -1.390 -0.086 0.989) 1.708 2.563 ( -0.172 0.981 -0.849) 1.309 2.687 ( 3.646 1.999 0.209) 4.164 2.866 ( -0.933 0.179 -0.650) 1.151 3.396 ( 1.457 0.238 -1.023) 1.796 3.516 ( -2.043 -0.033 -1.690) 2.651 3.766 ( 4.175 0.152 0.711) 4.238 3.842 ( -0.015 0.436 8.344) 8.356 4.028 ( 0.242 -0.677 1.840) 1.976 4.282 ( -5.506 0.552 -1.487) 5.730 4.478 ( 0.368 -0.363 0.460) 0.692 4.522 ( -1.221 -0.110 2.720) 2.983 4.832 ( 0.325 -0.355 -4.468) 4.494 4.873 ( -0.610 -0.003 -1.936) 2.030 5.152 ( 1.094 0.049 -2.026) 2.303 5.257 ( -2.125 0.013 -2.249) 3.094 5.449 ( 0.760 -0.078 -1.473) 1.660 5.504 ( -1.178 0.017 -2.800) 3.037 5.669 ( 1.292 -0.023 -0.850) 1.547 5.717 ( -0.478 0.022 -0.486) 0.682 5.783 ( 1.207 -0.059 2.606) 2.872 5.891 ( -2.431 0.108 2.152) 3.248 6.014 ( 0.483 -0.044 -0.664) 0.822 6.021 ( -0.034 0.080 -1.899) 1.901 7.516 ( 0.963 0.237 -2.058) 2.285 7.622 ( -2.152 -0.282 -1.763) 2.797 8.306 ( -1.286 -0.351 0.490) 1.420 8.316 ( -1.714 0.191 0.186) 1.734 8.438 ( 1.235 -1.035 -0.141) 1.617 8.479 ( 0.495 1.033 0.532) 1.263 8.649 ( -1.157 0.383 -0.597) 1.357 8.675 ( -1.705 0.412 0.831) 1.941 ======================= Grid point 164 (68/100) ======================= q-point: ( 0.43 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 1.105 0.882 -5.341) 5.525 0.779 ( 1.351 2.784 -7.298) 7.928 1.272 ( 3.619 -2.493 1.505) 4.645 1.315 ( 1.857 -1.158 3.834) 4.414 1.427 ( 2.778 0.772 -0.469) 2.922 1.468 ( -1.255 -0.572 2.478) 2.836 1.529 ( 2.595 1.332 -10.731) 11.121 1.590 ( -2.627 -0.268 -11.665) 11.960 1.715 ( 8.391 1.912 -6.829) 10.987 1.832 ( -2.539 -0.156 -3.166) 4.061 1.971 ( -2.217 -1.894 4.727) 5.554 2.018 ( -0.693 -0.245 5.526) 5.574 2.108 ( 0.962 -4.516 -0.449) 4.639 2.224 ( -0.258 -2.096 1.124) 2.392 2.393 ( 0.331 -1.385 -0.064) 1.425 2.459 ( 2.554 1.060 0.393) 2.793 2.509 ( -2.706 0.936 0.805) 2.974 2.565 ( 0.132 2.196 -1.244) 2.527 2.766 ( 3.909 0.402 -0.030) 3.930 2.836 ( -2.253 0.377 -0.372) 2.314 3.430 ( 2.148 0.103 -1.196) 2.460 3.474 ( -2.370 0.010 -1.453) 2.780 3.820 ( 1.131 -0.267 4.314) 4.468 3.847 ( 0.455 0.502 5.714) 5.754 4.066 ( 4.107 0.005 0.131) 4.109 4.170 ( -6.132 0.462 -1.045) 6.238 4.483 ( 0.220 -0.547 1.549) 1.657 4.502 ( -0.703 -0.144 1.844) 1.979 4.841 ( 0.531 -0.316 -3.848) 3.897 4.859 ( -0.683 -0.015 -3.249) 3.320 5.179 ( 1.734 0.056 -1.682) 2.416 5.216 ( -2.121 0.057 -1.731) 2.738 5.464 ( 0.866 -0.083 -2.183) 2.350 5.482 ( -1.078 -0.043 -2.581) 2.797 5.692 ( 1.011 -0.009 -0.751) 1.259 5.707 ( -0.619 0.016 -0.644) 0.893 5.810 ( 1.681 -0.016 2.668) 3.154 5.847 ( -2.186 0.048 2.523) 3.338 6.019 ( 0.104 -0.024 -1.321) 1.325 6.020 ( 0.003 0.024 -1.591) 1.591 7.541 ( 1.723 0.059 -1.975) 2.622 7.580 ( -2.251 -0.144 -1.878) 2.935 8.288 ( -0.549 -0.114 0.302) 0.637 8.292 ( -0.701 0.064 0.290) 0.761 8.459 ( 0.953 -0.592 0.116) 1.128 8.480 ( -0.339 0.302 0.240) 0.513 8.637 ( -0.049 0.573 -0.148) 0.594 8.648 ( -1.101 0.585 0.292) 1.281 ======================= Grid point 168 (69/100) ======================= q-point: ( 0.00 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 -2.386 -8.228) 8.567 0.560 ( 0.000 -12.595 -3.600) 13.100 0.739 ( 0.000 3.669 -3.816) 5.294 0.849 ( 0.000 -5.074 -24.637) 25.154 1.059 ( 0.000 3.615 0.530) 3.653 1.227 ( 0.000 -0.496 0.084) 0.503 1.345 ( 0.000 -1.152 1.686) 2.042 1.373 ( 0.000 2.796 -15.611) 15.859 1.799 ( 0.000 -0.887 4.890) 4.970 1.856 ( 0.000 -2.123 4.060) 4.582 1.984 ( 0.000 0.838 3.137) 3.247 2.065 ( 0.000 -0.720 2.662) 2.758 2.207 ( 0.000 -4.031 0.078) 4.031 2.222 ( 0.000 0.031 -0.752) 0.753 2.364 ( 0.000 0.051 2.466) 2.466 2.407 ( 0.000 2.127 -1.688) 2.715 2.440 ( 0.000 -0.522 -0.188) 0.555 2.592 ( 0.000 1.503 0.066) 1.505 2.777 ( 0.000 0.375 5.324) 5.337 2.850 ( 0.000 0.301 -1.446) 1.477 3.346 ( 0.000 0.552 -1.397) 1.502 3.513 ( 0.000 0.360 -2.373) 2.401 3.639 ( 0.000 0.059 -0.686) 0.689 4.048 ( 0.000 -0.418 7.307) 7.319 4.087 ( 0.000 -0.805 4.454) 4.527 4.384 ( 0.000 0.344 -3.636) 3.652 4.416 ( 0.000 -0.043 -1.000) 1.001 4.619 ( 0.000 -0.061 2.923) 2.923 4.739 ( 0.000 -0.163 -3.548) 3.551 4.878 ( 0.000 0.074 -0.183) 0.198 5.080 ( 0.000 -0.423 -2.340) 2.378 5.244 ( 0.000 0.139 -2.433) 2.437 5.434 ( 0.000 0.017 0.184) 0.185 5.484 ( 0.000 0.343 -2.112) 2.139 5.620 ( 0.000 -0.032 -0.572) 0.572 5.721 ( 0.000 -0.000 -0.353) 0.353 5.803 ( 0.000 -0.030 1.855) 1.855 5.978 ( 0.000 0.148 -0.312) 0.345 5.985 ( 0.000 0.206 -1.249) 1.265 5.991 ( 0.000 -0.061 0.425) 0.429 7.469 ( 0.000 0.344 -1.198) 1.247 7.639 ( 0.000 -0.474 -1.037) 1.140 8.351 ( 0.000 -0.377 0.006) 0.377 8.381 ( 0.000 0.057 0.997) 0.998 8.386 ( 0.000 -1.359 -0.474) 1.440 8.467 ( 0.000 1.124 0.346) 1.176 8.655 ( 0.000 0.551 -2.351) 2.415 8.756 ( 0.000 1.018 0.942) 1.387 ======================= Grid point 169 (70/100) ======================= q-point: ( 0.14 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 7.340 -0.568 -5.500) 9.189 0.564 ( 1.752 -7.567 -4.350) 8.902 0.800 ( 4.530 -0.874 -14.719) 15.425 0.953 ( 12.222 -0.115 -12.024) 17.146 1.178 ( 9.489 3.718 2.689) 10.540 1.265 ( 2.449 0.905 -3.082) 4.040 1.382 ( 3.009 -0.106 -7.134) 7.743 1.403 ( 4.747 0.699 -1.860) 5.146 1.747 ( -4.266 -0.847 4.476) 6.241 1.863 ( -0.289 -0.651 3.960) 4.024 2.014 ( 2.649 -0.259 2.267) 3.497 2.073 ( 0.777 -1.985 2.378) 3.194 2.151 ( -3.037 -1.263 1.138) 3.480 2.237 ( -0.930 -0.906 -1.438) 1.938 2.372 ( 0.734 -0.882 1.453) 1.852 2.395 ( 0.853 0.278 0.376) 0.972 2.495 ( 3.364 0.488 -0.987) 3.539 2.596 ( 0.389 1.177 0.624) 1.388 2.731 ( -3.582 0.041 2.714) 4.494 2.853 ( 0.195 0.320 -1.105) 1.166 3.347 ( 0.276 0.267 -1.665) 1.709 3.500 ( -1.286 0.324 -2.420) 2.760 3.679 ( 3.985 0.267 -0.499) 4.025 4.038 ( -1.020 -0.157 7.520) 7.590 4.074 ( -1.211 -0.991 3.333) 3.682 4.328 ( -4.051 0.395 -3.308) 5.245 4.456 ( 2.332 -0.103 -0.459) 2.379 4.608 ( -1.043 -0.045 3.008) 3.185 4.738 ( -0.082 -0.168 -3.795) 3.800 4.864 ( -1.469 -0.019 -0.913) 1.729 5.090 ( 1.017 -0.323 -1.984) 2.253 5.236 ( -0.844 0.106 -2.247) 2.403 5.432 ( -0.139 -0.010 -0.024) 0.142 5.476 ( -0.771 0.180 -1.981) 2.133 5.631 ( 1.055 -0.031 -0.559) 1.194 5.717 ( -0.414 0.007 -0.350) 0.542 5.810 ( 0.733 -0.057 1.842) 1.984 5.961 ( -1.477 0.146 0.713) 1.647 5.984 ( -0.057 0.146 -1.617) 1.624 5.998 ( 0.311 -0.028 -0.165) 0.353 7.473 ( 0.374 0.323 -1.195) 1.293 7.625 ( -1.386 -0.467 -1.067) 1.810 8.337 ( -1.262 -0.389 0.115) 1.326 8.352 ( -1.949 -0.129 0.016) 1.954 8.404 ( 1.188 -1.408 0.047) 1.843 8.485 ( 1.268 1.606 0.818) 2.204 8.647 ( -0.777 0.534 -2.067) 2.272 8.732 ( -2.112 0.297 0.731) 2.254 ======================= Grid point 170 (71/100) ======================= q-point: ( 0.29 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 3.235 -2.399 -4.367) 5.941 0.625 ( 3.200 2.262 -5.673) 6.895 0.902 ( 6.187 -1.239 -18.242) 19.302 1.206 ( 4.845 2.076 -9.103) 10.519 1.291 ( 8.978 1.648 -7.505) 11.817 1.341 ( 6.303 -0.432 3.774) 7.359 1.476 ( 5.923 -1.780 -0.571) 6.211 1.518 ( 6.060 2.864 3.108) 7.388 1.659 ( -4.584 -1.346 4.571) 6.612 1.842 ( -1.764 0.691 1.668) 2.525 2.030 ( -1.763 -0.628 -0.321) 1.899 2.098 ( 2.111 -3.188 2.610) 4.629 2.122 ( -0.259 -1.164 3.970) 4.146 2.203 ( -1.870 -0.222 -2.779) 3.357 2.388 ( 0.830 -3.251 2.129) 3.974 2.430 ( 2.252 -0.140 0.256) 2.271 2.535 ( 0.868 1.730 -0.730) 2.068 2.589 ( -1.602 -0.946 0.743) 2.003 2.709 ( 2.149 1.837 0.354) 2.849 2.852 ( -0.455 0.425 -0.725) 0.956 3.361 ( 1.221 0.180 -1.901) 2.266 3.469 ( -1.915 0.339 -2.397) 3.087 3.776 ( 5.941 0.350 0.131) 5.952 4.009 ( -2.057 0.199 7.515) 7.794 4.055 ( -0.389 -1.049 1.344) 1.749 4.242 ( -5.021 0.483 -2.846) 5.792 4.493 ( 1.702 -0.240 1.223) 2.109 4.583 ( -1.575 -0.055 3.189) 3.558 4.740 ( 0.408 -0.179 -4.260) 4.284 4.828 ( -2.143 -0.148 -2.363) 3.193 5.116 ( 1.604 -0.157 -1.466) 2.178 5.214 ( -1.447 0.079 -1.802) 2.312 5.430 ( -0.044 -0.053 -0.509) 0.513 5.459 ( -0.950 0.023 -1.700) 1.948 5.655 ( 1.372 -0.042 -0.519) 1.467 5.708 ( -0.559 0.011 -0.374) 0.673 5.829 ( 1.305 -0.049 1.919) 2.321 5.928 ( -1.921 0.082 1.386) 2.370 5.984 ( 0.052 0.097 -1.686) 1.690 5.999 ( -0.187 -0.022 -0.770) 0.792 7.485 ( 0.969 0.240 -1.174) 1.541 7.591 ( -2.195 -0.382 -1.109) 2.489 8.310 ( -1.375 -0.203 0.109) 1.394 8.317 ( -1.636 -0.158 -0.017) 1.643 8.429 ( 1.466 -1.229 -0.001) 1.913 8.498 ( -0.029 1.276 0.664) 1.438 8.634 ( -0.400 0.669 -1.165) 1.402 8.691 ( -2.078 0.120 0.496) 2.139 ======================= Grid point 171 (72/100) ======================= q-point: ( 0.43 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 2.521 1.788 -4.109) 5.142 0.660 ( 0.465 3.516 -5.562) 6.597 1.024 ( 6.530 -0.926 -17.111) 18.339 1.152 ( -5.360 0.610 -16.291) 17.161 1.433 ( 4.241 -0.934 4.544) 6.286 1.494 ( 3.020 0.337 2.865) 4.176 1.545 ( 1.704 -0.359 2.433) 2.992 1.587 ( 0.511 0.850 4.257) 4.371 1.653 ( 6.995 -0.524 -0.433) 7.028 1.787 ( -4.803 1.059 -0.637) 4.959 1.991 ( -1.485 -0.563 -0.524) 1.672 2.104 ( -1.002 0.797 0.751) 1.484 2.134 ( 0.962 -3.815 4.188) 5.746 2.186 ( -0.134 -2.751 -1.545) 3.158 2.399 ( 0.265 -4.360 2.225) 4.902 2.469 ( 1.617 -0.896 -0.540) 1.926 2.531 ( -1.008 2.382 0.943) 2.753 2.568 ( -0.233 0.727 -0.190) 0.786 2.772 ( 3.507 1.408 0.059) 3.780 2.830 ( -1.963 0.783 -0.462) 2.163 3.391 ( 1.907 0.273 -2.082) 2.837 3.430 ( -2.133 0.336 -2.271) 3.134 3.885 ( 5.023 0.171 2.140) 5.463 3.963 ( -2.790 0.094 5.037) 5.759 4.070 ( 2.211 -0.394 0.286) 2.264 4.145 ( -5.005 0.295 -1.701) 5.295 4.522 ( 1.435 -0.254 2.597) 2.978 4.553 ( -1.563 -0.136 3.103) 3.477 4.756 ( 1.261 -0.205 -4.284) 4.470 4.788 ( -1.967 -0.193 -3.666) 4.165 5.148 ( 1.836 -0.034 -1.257) 2.226 5.183 ( -1.788 0.045 -1.412) 2.279 5.432 ( 0.319 -0.063 -1.002) 1.053 5.442 ( -0.735 -0.038 -1.389) 1.572 5.679 ( 1.096 -0.033 -0.470) 1.193 5.696 ( -0.718 -0.006 -0.423) 0.834 5.857 ( 1.660 -0.018 1.985) 2.588 5.891 ( -1.907 0.024 1.824) 2.639 5.986 ( 0.257 0.042 -1.607) 1.628 5.993 ( -0.387 -0.002 -1.307) 1.363 7.510 ( 1.704 0.060 -1.154) 2.059 7.548 ( -2.245 -0.182 -1.137) 2.523 8.291 ( -0.573 -0.094 0.107) 0.591 8.295 ( -0.658 -0.083 0.019) 0.664 8.458 ( 1.460 -0.685 0.076) 1.615 8.485 ( -1.135 0.190 0.152) 1.161 8.636 ( 0.659 0.890 -0.255) 1.136 8.657 ( -1.479 0.622 0.219) 1.620 ======================= Grid point 175 (73/100) ======================= q-point: ( 0.00 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 0.000 -6.765 -0.000) 6.765 0.307 ( 0.000 -12.067 -0.000) 12.067 0.562 ( 0.000 -21.319 -0.000) 21.319 0.731 ( 0.000 5.570 0.000) 5.570 1.086 ( 0.000 4.469 0.000) 4.469 1.222 ( 0.000 -0.793 -0.000) 0.793 1.223 ( 0.000 6.772 0.000) 6.772 1.352 ( 0.000 -2.332 -0.000) 2.332 1.850 ( 0.000 -1.681 -0.000) 1.681 1.887 ( 0.000 -1.998 -0.000) 1.998 2.023 ( 0.000 0.828 0.000) 0.828 2.093 ( 0.000 -0.954 -0.000) 0.954 2.179 ( 0.000 -1.608 -0.000) 1.608 2.216 ( 0.000 0.242 0.000) 0.242 2.383 ( 0.000 3.235 0.000) 3.235 2.417 ( 0.000 -1.661 -0.000) 1.661 2.434 ( 0.000 -0.582 -0.000) 0.582 2.612 ( 0.000 3.276 0.000) 3.276 2.835 ( 0.000 0.257 0.000) 0.257 2.859 ( 0.000 0.737 0.000) 0.737 3.340 ( 0.000 1.807 0.000) 1.807 3.490 ( 0.000 0.385 0.000) 0.385 3.632 ( 0.000 0.022 0.000) 0.022 4.076 ( 0.000 -1.877 -0.000) 1.877 4.216 ( 0.000 0.453 0.000) 0.453 4.306 ( 0.000 0.270 0.000) 0.270 4.405 ( 0.000 -0.037 -0.000) 0.037 4.651 ( 0.000 -0.052 -0.000) 0.052 4.703 ( 0.000 0.106 0.000) 0.106 4.877 ( 0.000 0.080 0.000) 0.080 5.050 ( 0.000 -0.736 -0.000) 0.736 5.219 ( 0.000 0.242 0.000) 0.242 5.436 ( 0.000 0.017 0.000) 0.017 5.459 ( 0.000 -0.082 -0.000) 0.082 5.614 ( 0.000 -0.034 -0.000) 0.034 5.718 ( 0.000 0.005 0.000) 0.005 5.823 ( 0.000 0.145 0.000) 0.145 5.967 ( 0.000 0.152 0.000) 0.152 5.977 ( 0.000 -0.197 -0.000) 0.197 5.995 ( 0.000 -0.062 -0.000) 0.062 7.459 ( 0.000 0.314 0.000) 0.314 7.625 ( 0.000 -0.501 -0.000) 0.501 8.346 ( 0.000 -0.088 -0.000) 0.088 8.373 ( 0.000 -1.275 -0.000) 1.275 8.399 ( 0.000 0.000 0.000) 0.000 8.477 ( 0.000 1.020 0.000) 1.020 8.610 ( 0.000 -0.896 -0.000) 0.896 8.769 ( 0.000 0.597 0.000) 0.597 ======================= Grid point 176 (74/100) ======================= q-point: ( 0.14 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 6.086 -7.588 -0.000) 9.727 0.404 ( 8.693 -6.711 -0.000) 10.982 0.601 ( 5.780 -8.684 -0.000) 10.432 0.898 ( 14.393 4.148 0.000) 14.979 1.171 ( -2.401 5.695 0.000) 6.180 1.250 ( 8.070 1.690 0.000) 8.245 1.324 ( 7.979 1.695 0.000) 8.157 1.439 ( 9.220 4.751 0.000) 10.372 1.788 ( -4.530 -0.991 -0.000) 4.637 1.912 ( 0.055 -1.343 -0.000) 1.344 2.037 ( 1.540 0.333 0.000) 1.576 2.079 ( -0.926 -1.221 -0.000) 1.533 2.167 ( -0.777 -1.119 -0.000) 1.363 2.211 ( -1.303 0.619 0.000) 1.443 2.369 ( 0.349 -0.192 -0.000) 0.399 2.416 ( 0.262 -2.317 -0.000) 2.332 2.491 ( 3.578 1.059 0.000) 3.731 2.618 ( 0.254 2.695 0.000) 2.707 2.743 ( -6.940 -4.304 -0.000) 8.166 2.845 ( 0.253 0.102 0.000) 0.273 3.331 ( -0.175 0.207 0.000) 0.270 3.475 ( -1.317 0.359 0.000) 1.365 3.676 ( 4.227 0.454 0.000) 4.252 4.066 ( -0.703 -1.620 -0.000) 1.766 4.187 ( -2.996 0.191 0.000) 3.002 4.261 ( -3.368 0.370 0.000) 3.388 4.449 ( 3.315 -0.147 -0.000) 3.318 4.642 ( -0.807 -0.005 -0.000) 0.807 4.697 ( -0.501 0.073 0.000) 0.506 4.852 ( -2.428 -0.090 -0.000) 2.430 5.066 ( 1.476 -0.553 -0.000) 1.576 5.213 ( -0.636 0.190 0.000) 0.664 5.432 ( -0.345 -0.004 -0.000) 0.345 5.453 ( -0.541 -0.072 -0.000) 0.546 5.625 ( 1.061 -0.030 -0.000) 1.062 5.713 ( -0.417 0.009 0.000) 0.417 5.830 ( 0.742 -0.014 -0.000) 0.742 5.963 ( -0.504 -0.011 -0.000) 0.505 5.969 ( -0.572 -0.029 -0.000) 0.573 5.998 ( -0.036 0.208 0.000) 0.211 7.462 ( 0.362 0.294 0.000) 0.466 7.611 ( -1.402 -0.522 -0.000) 1.496 8.335 ( -1.112 -0.057 -0.000) 1.113 8.348 ( -2.037 -0.922 -0.000) 2.236 8.398 ( 0.863 -1.451 -0.000) 1.689 8.513 ( 1.504 2.755 0.000) 3.138 8.612 ( 0.261 -0.399 -0.000) 0.477 8.737 ( -2.445 -0.628 -0.000) 2.524 ======================= Grid point 177 (75/100) ======================= q-point: ( 0.29 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 6.960 -1.197 -0.000) 7.062 0.513 ( 6.616 -5.110 -0.000) 8.359 0.721 ( 5.338 2.250 0.000) 5.792 1.089 ( -5.169 3.980 0.000) 6.523 1.235 ( 18.465 0.773 0.000) 18.481 1.374 ( 5.763 -2.681 -0.000) 6.356 1.472 ( 7.525 -1.246 -0.000) 7.628 1.599 ( 5.660 7.968 0.000) 9.774 1.694 ( -5.228 -1.852 -0.000) 5.547 1.879 ( -3.027 0.624 0.000) 3.090 2.053 ( -0.833 2.417 0.000) 2.556 2.075 ( 0.132 -1.933 -0.000) 1.938 2.149 ( -0.834 -1.230 -0.000) 1.486 2.186 ( -0.650 -1.236 -0.000) 1.397 2.392 ( 1.503 -2.945 -0.000) 3.306 2.422 ( 0.231 -3.976 -0.000) 3.982 2.541 ( 1.723 1.701 0.000) 2.421 2.587 ( -2.332 -1.091 -0.000) 2.575 2.716 ( 2.849 0.906 0.000) 2.989 2.847 ( -0.190 0.392 0.000) 0.436 3.341 ( 1.170 0.107 0.000) 1.175 3.445 ( -1.853 0.455 0.000) 1.908 3.779 ( 6.466 0.477 0.000) 6.483 4.058 ( -0.088 -0.949 -0.000) 0.953 4.114 ( -4.395 -0.091 -0.000) 4.396 4.194 ( -3.859 0.487 0.000) 3.890 4.510 ( 3.008 -0.210 -0.000) 3.015 4.622 ( -1.267 0.069 0.000) 1.269 4.689 ( -0.134 -0.020 -0.000) 0.136 4.796 ( -3.224 -0.296 -0.000) 3.237 5.098 ( 1.896 -0.287 -0.000) 1.918 5.196 ( -1.204 0.137 0.000) 1.212 5.425 ( -0.329 -0.041 -0.000) 0.331 5.441 ( -0.740 -0.056 -0.000) 0.742 5.650 ( 1.394 -0.052 -0.000) 1.395 5.704 ( -0.585 0.007 0.000) 0.585 5.851 ( 1.411 -0.024 -0.000) 1.411 5.942 ( -1.460 -0.059 -0.000) 1.461 5.965 ( -0.011 0.076 0.000) 0.076 5.990 ( -0.656 0.109 0.000) 0.665 7.474 ( 0.942 0.227 0.000) 0.969 7.577 ( -2.156 -0.415 -0.000) 2.196 8.310 ( -1.319 -0.024 -0.000) 1.319 8.314 ( -1.512 -0.525 -0.000) 1.601 8.422 ( 1.561 -1.197 -0.000) 1.967 8.515 ( -0.968 1.353 0.000) 1.664 8.622 ( 0.772 0.769 0.000) 1.090 8.695 ( -1.984 -0.347 -0.000) 2.014 ======================= Grid point 178 (76/100) ======================= q-point: ( 0.43 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 4.272 1.843 0.000) 4.652 0.624 ( 2.341 3.767 0.000) 4.435 0.821 ( 6.567 -0.039 -0.000) 6.568 0.964 ( -7.713 1.305 0.000) 7.823 1.469 ( 5.150 -1.835 -0.000) 5.467 1.527 ( 6.081 0.245 0.000) 6.086 1.581 ( 2.499 1.597 0.000) 2.966 1.628 ( 3.789 -2.455 -0.000) 4.515 1.652 ( 0.730 0.156 0.000) 0.746 1.793 ( -6.845 0.496 0.000) 6.863 2.034 ( -0.459 3.389 0.000) 3.420 2.048 ( -1.822 2.460 0.000) 3.061 2.159 ( 1.224 -3.706 -0.000) 3.903 2.177 ( -0.597 -3.431 -0.000) 3.482 2.414 ( 0.785 -4.232 -0.000) 4.304 2.422 ( -0.169 -4.840 -0.000) 4.843 2.561 ( 0.542 1.950 0.000) 2.024 2.566 ( -0.251 1.245 0.000) 1.270 2.781 ( 3.379 1.446 0.000) 3.675 2.830 ( -1.745 0.906 0.000) 1.966 3.370 ( 1.846 0.339 0.000) 1.877 3.408 ( -2.054 0.460 0.000) 2.104 3.907 ( 6.792 0.394 0.000) 6.803 4.022 ( -5.178 0.106 0.000) 5.179 4.072 ( 1.337 -0.528 -0.000) 1.438 4.120 ( -3.628 0.036 0.000) 3.629 4.560 ( 2.254 -0.115 -0.000) 2.257 4.595 ( -1.622 0.030 0.000) 1.622 4.699 ( 1.295 -0.184 -0.000) 1.309 4.738 ( -2.757 -0.329 -0.000) 2.777 5.135 ( 1.904 -0.092 -0.000) 1.907 5.169 ( -1.670 0.046 0.000) 1.671 5.422 ( 0.074 -0.052 -0.000) 0.091 5.428 ( -0.536 -0.051 -0.000) 0.539 5.674 ( 1.128 -0.045 -0.000) 1.129 5.691 ( -0.754 -0.015 -0.000) 0.754 5.880 ( 1.682 -0.019 -0.000) 1.682 5.912 ( -1.691 -0.028 -0.000) 1.691 5.967 ( 0.322 0.050 0.000) 0.326 5.977 ( -0.681 0.043 0.000) 0.683 7.499 ( 1.640 0.054 0.000) 1.640 7.535 ( -2.172 -0.194 -0.000) 2.181 8.292 ( -0.510 -0.054 -0.000) 0.513 8.293 ( -0.659 -0.207 -0.000) 0.691 8.454 ( 1.783 -0.664 -0.000) 1.902 8.488 ( -1.728 0.114 0.000) 1.732 8.639 ( 1.051 1.011 0.000) 1.458 8.662 ( -1.456 0.497 0.000) 1.538 ======================= Grid point 210 (77/100) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.000 -0.000 -6.440) 6.440 0.857 ( 0.000 0.000 7.848) 7.848 0.905 ( 0.000 -0.000 -9.106) 9.106 0.965 ( 0.000 -0.000 -5.177) 5.177 1.232 ( 0.000 -0.000 -0.983) 0.983 1.265 ( 0.000 0.000 1.151) 1.151 1.418 ( 0.000 0.000 3.089) 3.089 1.716 ( 0.000 0.000 2.587) 2.587 1.794 ( 0.000 0.000 4.016) 4.016 1.812 ( 0.000 0.000 4.256) 4.256 1.917 ( 0.000 -0.000 -10.635) 10.635 2.141 ( 0.000 0.000 0.304) 0.304 2.241 ( 0.000 -0.000 -5.194) 5.194 2.289 ( 0.000 -0.000 -1.900) 1.900 2.332 ( 0.000 -0.000 -9.448) 9.448 2.429 ( 0.000 0.000 0.997) 0.997 2.551 ( 0.000 -0.000 -2.175) 2.175 2.572 ( 0.000 -0.000 -2.529) 2.529 2.618 ( 0.000 -0.000 -0.460) 0.460 2.890 ( 0.000 -0.000 -0.433) 0.433 3.334 ( 0.000 0.000 4.332) 4.332 3.552 ( 0.000 0.000 3.422) 3.422 3.677 ( 0.000 0.000 5.446) 5.446 3.680 ( 0.000 -0.000 -1.153) 1.153 4.011 ( 0.000 0.000 1.499) 1.499 4.422 ( 0.000 0.000 0.115) 0.115 4.471 ( 0.000 -0.000 -1.283) 1.283 4.497 ( 0.000 0.000 2.179) 2.179 4.888 ( 0.000 -0.000 -0.253) 0.253 4.916 ( 0.000 -0.000 -3.374) 3.374 5.182 ( 0.000 -0.000 -2.105) 2.105 5.389 ( 0.000 -0.000 -4.017) 4.017 5.423 ( 0.000 0.000 0.271) 0.271 5.593 ( 0.000 -0.000 -2.907) 2.907 5.656 ( 0.000 -0.000 -0.972) 0.972 5.700 ( 0.000 0.000 2.997) 2.997 5.742 ( 0.000 -0.000 -0.507) 0.507 5.942 ( 0.000 0.000 1.319) 1.319 5.963 ( 0.000 0.000 0.831) 0.831 6.058 ( 0.000 -0.000 -1.590) 1.590 7.544 ( 0.000 -0.000 -2.378) 2.378 7.702 ( 0.000 -0.000 -1.386) 1.386 8.330 ( 0.000 0.000 1.036) 1.036 8.358 ( 0.000 0.000 0.322) 0.322 8.430 ( 0.000 -0.000 -0.255) 0.255 8.433 ( 0.000 0.000 0.124) 0.124 8.684 ( 0.000 0.000 1.228) 1.228 8.690 ( 0.000 0.000 0.028) 0.028 ======================= Grid point 212 (78/100) ======================= q-point: ( 0.14 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 3.044 -0.000 -5.149) 5.982 0.861 ( -0.762 -0.000 -0.340) 0.834 0.958 ( 6.297 -0.000 -0.142) 6.298 1.077 ( 10.290 -0.000 -3.822) 10.977 1.264 ( 3.101 -0.000 -1.227) 3.335 1.308 ( 4.517 0.000 0.378) 4.533 1.413 ( 0.083 0.000 2.691) 2.693 1.732 ( 1.416 0.000 3.762) 4.020 1.808 ( 1.478 0.000 2.352) 2.778 1.823 ( 0.535 0.000 3.037) 3.084 1.930 ( 1.300 -0.000 -9.833) 9.919 2.131 ( -0.757 0.000 1.475) 1.658 2.193 ( -3.992 -0.000 -5.381) 6.700 2.287 ( -0.543 -0.000 -4.217) 4.252 2.360 ( 2.159 -0.000 -5.944) 6.324 2.425 ( -0.105 -0.000 -0.872) 0.878 2.555 ( -0.406 -0.000 -0.147) 0.432 2.603 ( 3.579 -0.000 -3.338) 4.894 2.607 ( -1.080 -0.000 -1.007) 1.477 2.885 ( -0.455 -0.000 -0.262) 0.525 3.341 ( 0.671 0.000 4.503) 4.553 3.539 ( -1.376 0.000 3.580) 3.836 3.685 ( 0.823 0.000 4.983) 5.050 3.706 ( 2.566 -0.000 -1.011) 2.758 4.003 ( -0.643 0.000 1.422) 1.560 4.383 ( -3.615 -0.000 -0.352) 3.632 4.480 ( 0.402 -0.000 -0.701) 0.807 4.491 ( -0.532 0.000 2.008) 2.078 4.892 ( 0.433 -0.000 -0.459) 0.631 4.915 ( -0.110 -0.000 -3.294) 3.296 5.183 ( 0.108 -0.000 -1.995) 1.998 5.348 ( -2.866 -0.000 -2.008) 3.500 5.456 ( 2.140 -0.000 -1.838) 2.821 5.584 ( -0.873 -0.000 -2.935) 3.063 5.666 ( 0.935 -0.000 -0.940) 1.326 5.703 ( 0.324 0.000 2.849) 2.868 5.741 ( -0.042 -0.000 -0.321) 0.324 5.900 ( -2.857 0.000 1.772) 3.362 5.995 ( 1.818 0.000 0.362) 1.854 6.057 ( -0.135 -0.000 -1.542) 1.548 7.546 ( 0.327 -0.000 -2.326) 2.349 7.690 ( -1.213 -0.000 -1.436) 1.879 8.320 ( -0.963 0.000 0.886) 1.308 8.340 ( -1.637 0.000 0.338) 1.671 8.437 ( 0.728 -0.000 -0.109) 0.736 8.442 ( 0.843 0.000 0.082) 0.847 8.675 ( -0.894 0.000 1.074) 1.397 8.679 ( -1.111 -0.000 -0.053) 1.112 ======================= Grid point 214 (79/100) ======================= q-point: ( 0.29 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 2.726 -0.000 -2.632) 3.790 0.841 ( -1.038 -0.000 -1.298) 1.662 1.101 ( 7.762 0.000 1.406) 7.888 1.246 ( 5.469 -0.000 -0.237) 5.474 1.331 ( 3.596 -0.000 -0.664) 3.657 1.387 ( 1.772 0.000 1.863) 2.571 1.501 ( 11.193 -0.000 -2.661) 11.505 1.760 ( 1.467 0.000 6.223) 6.394 1.822 ( -0.438 0.000 0.397) 0.591 1.840 ( 1.447 -0.000 -2.131) 2.576 1.944 ( -0.328 -0.000 -6.389) 6.398 2.108 ( -5.017 -0.000 -5.037) 7.110 2.133 ( 1.310 0.000 2.057) 2.439 2.263 ( -2.013 -0.000 -3.695) 4.208 2.398 ( 1.871 -0.000 -3.808) 4.243 2.433 ( 0.878 -0.000 -2.705) 2.844 2.543 ( -0.563 -0.000 -0.948) 1.103 2.584 ( -1.252 -0.000 -2.121) 2.464 2.686 ( 4.837 -0.000 -1.593) 5.092 2.871 ( -1.199 0.000 0.004) 1.199 3.361 ( 1.546 0.000 4.821) 5.063 3.502 ( -2.404 0.000 3.958) 4.631 3.708 ( 1.564 0.000 3.842) 4.149 3.758 ( 2.298 -0.000 -0.266) 2.314 4.002 ( 1.133 0.000 0.942) 1.473 4.296 ( -5.555 -0.000 -0.559) 5.583 4.480 ( -0.560 0.000 1.570) 1.666 4.481 ( -0.222 -0.000 -0.138) 0.261 4.901 ( 0.456 -0.000 -1.046) 1.141 4.913 ( -0.126 -0.000 -3.029) 3.032 5.189 ( 0.643 -0.000 -1.692) 1.810 5.294 ( -2.800 -0.000 -1.349) 3.107 5.492 ( 1.611 -0.000 -2.706) 3.149 5.564 ( -1.192 -0.000 -3.037) 3.263 5.687 ( 1.166 -0.000 -0.832) 1.432 5.712 ( 0.549 0.000 1.908) 1.985 5.742 ( 0.212 0.000 0.644) 0.678 5.845 ( -2.913 0.000 2.331) 3.731 6.023 ( 1.163 -0.000 -0.243) 1.188 6.053 ( -0.224 -0.000 -1.395) 1.413 7.558 ( 0.913 -0.000 -2.186) 2.369 7.659 ( -2.022 -0.000 -1.572) 2.562 8.298 ( -1.168 0.000 0.633) 1.328 8.307 ( -1.693 0.000 0.345) 1.727 8.453 ( 0.873 0.000 0.121) 0.881 8.458 ( 0.735 0.000 0.059) 0.738 8.654 ( -1.324 0.000 -0.147) 1.332 8.654 ( -1.167 0.000 0.638) 1.330 ======================= Grid point 216 (80/100) ======================= q-point: ( 0.43 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 1.808 -0.000 -0.710) 1.942 0.822 ( -1.110 -0.000 -0.389) 1.176 1.225 ( 5.092 -0.000 -0.020) 5.092 1.283 ( -0.881 -0.000 -0.215) 0.907 1.388 ( 2.167 0.000 1.089) 2.425 1.406 ( 0.242 0.000 2.314) 2.327 1.721 ( 9.516 -0.000 -3.786) 10.241 1.782 ( 0.652 0.000 6.411) 6.444 1.816 ( 0.137 0.000 0.969) 0.978 1.846 ( -1.145 -0.000 -6.383) 6.485 1.936 ( 0.676 -0.000 -4.504) 4.554 2.004 ( -5.763 -0.000 -3.817) 6.913 2.170 ( 2.290 0.000 0.704) 2.396 2.217 ( -2.655 -0.000 -1.401) 3.002 2.430 ( 1.435 -0.000 -3.422) 3.711 2.445 ( 0.023 -0.000 -3.414) 3.414 2.542 ( 0.550 -0.000 -1.723) 1.808 2.561 ( -1.225 -0.000 -2.418) 2.711 2.773 ( 4.159 -0.000 -0.537) 4.193 2.836 ( -2.567 -0.000 -0.024) 2.567 3.399 ( 2.510 0.000 4.852) 5.463 3.452 ( -2.881 0.000 4.463) 5.313 3.741 ( 1.915 0.000 2.527) 3.171 3.771 ( -0.873 0.000 1.213) 1.494 4.064 ( 5.281 -0.000 -0.025) 5.281 4.180 ( -6.532 -0.000 -0.482) 6.550 4.473 ( -0.126 0.000 1.001) 1.009 4.475 ( -0.295 0.000 0.415) 0.509 4.908 ( 0.230 -0.000 -1.830) 1.844 4.911 ( -0.111 -0.000 -2.538) 2.541 5.209 ( 1.509 -0.000 -1.342) 2.020 5.245 ( -2.305 -0.000 -1.179) 2.589 5.518 ( 1.255 -0.000 -3.065) 3.312 5.541 ( -1.213 -0.000 -3.119) 3.347 5.707 ( 0.869 -0.000 -0.709) 1.122 5.717 ( -0.163 -0.000 -0.185) 0.247 5.756 ( 1.427 0.000 2.590) 2.957 5.794 ( -2.450 0.000 2.754) 3.686 6.040 ( 0.621 -0.000 -0.756) 0.978 6.048 ( -0.333 -0.000 -1.139) 1.187 7.582 ( 1.665 -0.000 -1.987) 2.592 7.619 ( -2.161 -0.000 -1.768) 2.792 8.281 ( -0.493 0.000 0.450) 0.667 8.283 ( -0.720 0.000 0.364) 0.807 8.466 ( 0.430 0.000 0.221) 0.483 8.468 ( 0.247 0.000 0.142) 0.285 8.636 ( -0.523 -0.000 -0.153) 0.545 8.637 ( -0.593 0.000 0.196) 0.624 ======================= Grid point 224 (81/100) ======================= q-point: ( 0.00 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 0.732 -8.218) 8.250 0.754 ( 0.000 -2.283 -4.690) 5.216 0.836 ( 0.000 -0.401 -7.059) 7.071 0.984 ( 0.000 0.876 3.807) 3.906 1.222 ( 0.000 0.075 0.245) 0.256 1.306 ( 0.000 0.095 2.518) 2.520 1.316 ( 0.000 1.152 -17.325) 17.363 1.713 ( 0.000 -3.131 -11.640) 12.054 1.754 ( 0.000 1.582 -4.065) 4.362 1.788 ( 0.000 -0.533 4.726) 4.756 1.899 ( 0.000 0.164 4.218) 4.221 2.061 ( 0.000 -2.422 -2.028) 3.159 2.201 ( 0.000 1.028 4.859) 4.967 2.250 ( 0.000 -0.172 -1.756) 1.764 2.309 ( 0.000 -0.017 1.253) 1.253 2.444 ( 0.000 -0.107 0.432) 0.445 2.453 ( 0.000 -0.112 -5.195) 5.196 2.595 ( 0.000 -0.009 -1.518) 1.518 2.651 ( 0.000 1.153 5.873) 5.985 2.874 ( 0.000 0.128 -1.211) 1.218 3.365 ( 0.000 0.294 -0.694) 0.754 3.561 ( 0.000 -0.040 -1.910) 1.910 3.656 ( 0.000 0.044 -1.129) 1.130 3.842 ( 0.000 0.194 10.297) 10.299 4.056 ( 0.000 -0.484 2.595) 2.640 4.418 ( 0.000 0.202 -0.786) 0.811 4.442 ( 0.000 -0.018 -1.509) 1.509 4.553 ( 0.000 -0.007 3.398) 3.398 4.832 ( 0.000 -0.178 -4.812) 4.815 4.882 ( 0.000 0.020 -0.288) 0.289 5.134 ( 0.000 -0.020 -2.589) 2.589 5.308 ( 0.000 -0.004 -3.897) 3.897 5.428 ( 0.000 0.006 0.298) 0.298 5.532 ( 0.000 0.043 -3.029) 3.030 5.636 ( 0.000 -0.008 -0.961) 0.961 5.731 ( 0.000 -0.003 -0.566) 0.566 5.758 ( 0.000 -0.028 2.696) 2.696 5.966 ( 0.000 0.066 0.951) 0.954 5.979 ( 0.000 -0.020 0.765) 0.765 6.021 ( 0.000 0.054 -2.090) 2.091 7.498 ( 0.000 0.137 -2.113) 2.117 7.671 ( 0.000 -0.113 -1.568) 1.572 8.351 ( 0.000 -0.524 1.170) 1.283 8.362 ( 0.000 0.433 0.032) 0.435 8.419 ( 0.000 -0.960 -0.444) 1.057 8.440 ( 0.000 0.896 0.283) 0.939 8.683 ( 0.000 -0.072 -0.864) 0.867 8.714 ( 0.000 0.431 1.583) 1.641 ======================= Grid point 225 (82/100) ======================= q-point: ( 0.14 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 5.044 1.166 -6.915) 8.638 0.740 ( -0.832 -1.777 -5.680) 6.009 0.969 ( 12.563 -0.473 -6.421) 14.117 1.068 ( 7.555 0.465 5.328) 9.256 1.256 ( 3.349 0.169 0.084) 3.355 1.325 ( 2.165 0.813 -9.089) 9.378 1.355 ( 3.993 0.477 -3.488) 5.323 1.691 ( -2.791 -2.399 -6.220) 7.227 1.716 ( -2.556 1.023 -9.559) 9.948 1.807 ( 1.653 -0.362 2.671) 3.162 1.950 ( 4.065 -0.056 4.602) 6.140 2.063 ( 0.082 -2.075 -0.556) 2.149 2.181 ( -2.053 -1.975 2.314) 3.670 2.221 ( -1.437 2.507 -0.449) 2.924 2.353 ( 3.105 -0.567 1.155) 3.361 2.398 ( -1.298 0.372 -2.082) 2.482 2.533 ( 4.361 -0.804 -1.758) 4.770 2.581 ( -1.352 0.399 -1.216) 1.861 2.635 ( -1.094 1.308 4.572) 4.880 2.873 ( -0.139 0.105 -1.052) 1.067 3.372 ( 0.729 0.236 -0.784) 1.096 3.548 ( -1.256 -0.037 -1.952) 2.322 3.689 ( 3.274 0.073 -0.737) 3.356 3.840 ( -0.147 0.186 9.817) 9.820 4.046 ( -0.856 -0.439 2.529) 2.705 4.367 ( -3.989 0.202 -1.430) 4.242 4.467 ( 1.168 -0.048 -0.549) 1.291 4.543 ( -0.920 -0.015 3.226) 3.355 4.832 ( 0.055 -0.170 -4.777) 4.780 4.880 ( -0.223 0.015 -0.743) 0.775 5.138 ( 0.414 -0.008 -2.389) 2.424 5.292 ( -1.524 0.003 -3.226) 3.568 5.436 ( 0.660 -0.010 -0.422) 0.783 5.523 ( -0.846 0.028 -2.963) 3.081 5.647 ( 1.011 -0.009 -0.934) 1.377 5.726 ( -0.452 0.002 -0.414) 0.613 5.766 ( 0.753 -0.028 2.547) 2.656 5.934 ( -2.199 0.051 1.582) 2.709 6.000 ( 1.067 -0.012 0.084) 1.070 6.020 ( -0.037 0.048 -2.052) 2.053 7.501 ( 0.391 0.124 -2.095) 2.135 7.658 ( -1.322 -0.115 -1.621) 2.095 8.337 ( -1.301 -0.415 0.867) 1.617 8.345 ( -1.575 0.318 0.084) 1.609 8.430 ( 1.023 -1.106 -0.140) 1.513 8.450 ( 0.848 1.094 0.277) 1.412 8.671 ( -1.150 -0.004 -0.844) 1.427 8.701 ( -1.303 0.309 1.367) 1.914 ======================= Grid point 226 (83/100) ======================= q-point: ( 0.29 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 4.079 0.841 -6.030) 7.329 0.736 ( 0.377 -0.170 -6.891) 6.903 1.201 ( 8.132 -1.952 -0.749) 8.396 1.216 ( 8.316 0.592 2.411) 8.678 1.337 ( 4.826 0.914 -0.221) 4.917 1.405 ( 6.422 0.520 -6.470) 9.131 1.450 ( 5.711 0.557 -0.610) 5.770 1.622 ( -3.007 -0.361 -5.807) 6.549 1.667 ( -3.151 -0.147 -13.162) 13.535 1.840 ( 1.567 -0.470 0.212) 1.650 2.008 ( 1.328 -0.354 5.803) 5.964 2.051 ( -1.944 -0.665 2.275) 3.066 2.152 ( -0.155 -5.126 -0.579) 5.161 2.208 ( 0.047 3.973 -0.223) 3.979 2.394 ( 1.160 -0.812 -0.478) 1.495 2.411 ( 2.329 -0.053 1.176) 2.610 2.545 ( -1.952 0.666 -1.700) 2.673 2.560 ( -1.536 0.134 2.014) 2.537 2.670 ( 4.832 0.725 -0.050) 4.887 2.864 ( -0.938 0.083 -0.722) 1.187 3.393 ( 1.546 0.132 -0.978) 1.834 3.516 ( -2.060 -0.022 -1.879) 2.789 3.765 ( 4.308 0.046 0.598) 4.350 3.838 ( -0.035 0.187 8.470) 8.472 4.034 ( -0.030 -0.281 2.061) 2.080 4.277 ( -5.501 0.223 -1.460) 5.696 4.481 ( 0.482 -0.156 0.355) 0.619 4.522 ( -1.203 -0.026 2.744) 2.996 4.835 ( 0.302 -0.155 -4.562) 4.575 4.873 ( -0.600 0.008 -1.861) 1.955 5.152 ( 1.078 0.013 -1.948) 2.226 5.257 ( -2.143 0.015 -2.272) 3.123 5.450 ( 0.774 -0.030 -1.489) 1.678 5.504 ( -1.147 0.002 -2.817) 3.042 5.670 ( 1.289 -0.009 -0.845) 1.541 5.717 ( -0.481 0.009 -0.477) 0.678 5.784 ( 1.191 -0.022 2.602) 2.862 5.890 ( -2.407 0.041 2.151) 3.228 6.015 ( 0.485 -0.021 -0.645) 0.807 6.020 ( -0.014 0.035 -1.923) 1.923 7.514 ( 1.027 0.085 -2.047) 2.292 7.624 ( -2.188 -0.103 -1.743) 2.800 8.310 ( -1.434 -0.271 0.492) 1.540 8.313 ( -1.625 0.211 0.228) 1.655 8.451 ( 1.070 -1.150 0.103) 1.574 8.466 ( 0.747 1.139 0.300) 1.394 8.646 ( -1.252 0.096 -0.688) 1.432 8.671 ( -1.723 0.219 0.868) 1.942 ======================= Grid point 227 (84/100) ======================= q-point: ( 0.43 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 1.468 -0.825 -6.006) 6.238 0.747 ( 0.548 2.184 -6.977) 7.331 1.300 ( 3.420 -1.807 4.495) 5.930 1.321 ( 2.428 0.113 1.949) 3.115 1.416 ( 3.252 0.695 -1.441) 3.624 1.469 ( -2.146 0.141 1.978) 2.922 1.521 ( 3.610 0.169 -11.085) 11.659 1.594 ( -3.813 -0.323 -12.234) 12.818 1.697 ( 9.267 0.903 -6.222) 11.199 1.834 ( -3.603 -0.114 -3.653) 5.132 1.995 ( -1.626 -1.905 5.415) 5.967 2.013 ( -1.026 1.034 5.808) 5.987 2.166 ( 0.815 -4.971 -0.218) 5.042 2.216 ( 0.449 3.055 0.070) 3.089 2.417 ( 0.950 -2.272 1.239) 2.757 2.448 ( 1.486 1.208 1.467) 2.413 2.507 ( -1.783 -1.020 -0.737) 2.182 2.536 ( -0.698 2.600 -0.515) 2.741 2.763 ( 4.490 0.075 -0.448) 4.512 2.832 ( -2.586 0.201 -0.505) 2.643 3.429 ( 2.213 0.050 -1.254) 2.544 3.474 ( -2.405 0.003 -1.607) 2.892 3.825 ( 1.517 -0.436 3.910) 4.217 3.840 ( 0.197 0.545 6.182) 6.209 4.067 ( 3.849 -0.027 0.322) 3.863 4.166 ( -6.061 0.187 -1.010) 6.148 4.489 ( 0.400 -0.320 1.284) 1.382 4.502 ( -0.830 0.058 1.988) 2.155 4.844 ( 0.614 -0.190 -3.982) 4.033 4.859 ( -0.772 0.049 -3.105) 3.200 5.178 ( 1.745 0.019 -1.645) 2.398 5.216 ( -2.145 0.029 -1.729) 2.755 5.465 ( 0.862 -0.034 -2.196) 2.359 5.483 ( -1.061 -0.018 -2.591) 2.799 5.692 ( 1.004 -0.004 -0.744) 1.249 5.707 ( -0.613 0.007 -0.631) 0.880 5.811 ( 1.663 -0.008 2.669) 3.145 5.847 ( -2.163 0.020 2.526) 3.326 6.020 ( 0.088 -0.024 -1.313) 1.316 6.020 ( 0.027 0.024 -1.608) 1.609 7.541 ( 1.813 0.020 -1.974) 2.681 7.581 ( -2.332 -0.054 -1.873) 2.992 8.289 ( -0.620 -0.126 0.298) 0.700 8.291 ( -0.660 0.109 0.326) 0.744 8.467 ( 0.582 -0.691 0.215) 0.929 8.475 ( 0.159 0.555 0.243) 0.627 8.632 ( -0.142 0.207 -0.285) 0.380 8.642 ( -1.167 0.268 0.277) 1.229 ======================= Grid point 231 (85/100) ======================= q-point: ( 0.00 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.000 0.512 -7.147) 7.165 0.695 ( 0.000 -9.965 -1.537) 10.083 0.711 ( 0.000 0.962 -4.949) 5.041 0.876 ( 0.000 0.804 -19.774) 19.791 1.024 ( 0.000 2.121 0.205) 2.130 1.233 ( 0.000 -0.397 0.498) 0.637 1.352 ( 0.000 -0.123 1.838) 1.842 1.359 ( 0.000 -0.376 -18.304) 18.308 1.799 ( 0.000 0.709 4.330) 4.387 1.879 ( 0.000 -1.647 4.350) 4.651 1.973 ( 0.000 0.794 2.856) 2.964 2.078 ( 0.000 -1.130 2.315) 2.576 2.222 ( 0.000 -0.035 -0.930) 0.930 2.244 ( 0.000 -2.153 -1.978) 2.924 2.347 ( 0.000 2.019 0.659) 2.124 2.409 ( 0.000 -1.820 2.881) 3.408 2.445 ( 0.000 -0.301 -0.154) 0.338 2.562 ( 0.000 2.939 -1.772) 3.432 2.775 ( 0.000 0.147 5.523) 5.525 2.847 ( 0.000 0.195 -1.405) 1.419 3.338 ( 0.000 0.707 -1.840) 1.971 3.510 ( 0.000 0.209 -2.511) 2.520 3.638 ( 0.000 0.039 -0.652) 0.653 4.051 ( 0.000 -0.169 9.691) 9.693 4.096 ( 0.000 -0.648 2.269) 2.359 4.380 ( 0.000 0.261 -3.535) 3.545 4.416 ( 0.000 -0.028 -1.005) 1.006 4.619 ( 0.000 -0.047 2.935) 2.936 4.741 ( 0.000 -0.105 -3.768) 3.770 4.877 ( 0.000 0.048 -0.189) 0.195 5.085 ( 0.000 -0.335 -2.094) 2.121 5.243 ( 0.000 0.153 -2.564) 2.569 5.433 ( 0.000 0.011 0.184) 0.185 5.481 ( 0.000 0.097 -1.999) 2.002 5.621 ( 0.000 -0.021 -0.569) 0.569 5.721 ( 0.000 -0.000 -0.358) 0.358 5.803 ( 0.000 0.022 1.753) 1.753 5.977 ( 0.000 -0.042 -0.007) 0.043 5.983 ( 0.000 0.183 -1.390) 1.402 5.991 ( 0.000 -0.040 0.425) 0.427 7.466 ( 0.000 0.201 -1.151) 1.169 7.644 ( 0.000 -0.279 -1.009) 1.047 8.353 ( 0.000 -0.113 -0.389) 0.405 8.381 ( 0.000 -0.066 1.368) 1.370 8.403 ( 0.000 -1.404 -0.358) 1.448 8.452 ( 0.000 1.250 0.249) 1.275 8.653 ( 0.000 -0.057 -1.992) 1.993 8.746 ( 0.000 0.626 1.137) 1.298 ======================= Grid point 232 (86/100) ======================= q-point: ( 0.14 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 6.444 2.559 -5.467) 8.830 0.662 ( -1.779 -7.765 -1.115) 8.044 0.809 ( 6.065 -0.206 -12.046) 13.489 0.951 ( 10.820 0.518 -13.445) 17.266 1.140 ( 9.754 2.415 1.169) 10.116 1.246 ( 0.657 1.825 -5.143) 5.497 1.392 ( 4.187 -0.575 -0.284) 4.236 1.407 ( 4.847 -1.683 -7.856) 9.383 1.753 ( -3.868 -0.091 4.753) 6.129 1.868 ( -1.368 -0.303 3.352) 3.633 2.017 ( 3.601 -0.144 2.021) 4.132 2.096 ( 1.625 -1.562 2.167) 3.126 2.166 ( -3.391 -1.400 0.006) 3.669 2.235 ( -2.187 1.124 -2.610) 3.585 2.378 ( 2.886 -0.163 0.914) 3.032 2.401 ( 0.310 -1.016 3.562) 3.717 2.499 ( 3.223 -1.176 -1.113) 3.607 2.566 ( 0.894 3.222 -0.927) 3.470 2.733 ( -3.682 -0.139 4.055) 5.479 2.849 ( 0.159 0.250 -1.196) 1.232 3.342 ( 0.498 0.489 -1.882) 2.007 3.497 ( -1.281 0.190 -2.534) 2.846 3.677 ( 3.868 0.145 -0.514) 3.905 4.039 ( -1.245 -0.064 9.234) 9.317 4.084 ( -1.061 -0.750 1.880) 2.285 4.324 ( -4.133 0.297 -3.270) 5.279 4.457 ( 2.420 -0.062 -0.445) 2.461 4.609 ( -1.055 -0.040 3.002) 3.182 4.739 ( -0.077 -0.108 -3.988) 3.990 4.864 ( -1.385 -0.016 -0.870) 1.636 5.094 ( 0.917 -0.256 -1.790) 2.027 5.235 ( -0.811 0.121 -2.345) 2.485 5.432 ( -0.115 -0.005 -0.031) 0.119 5.474 ( -0.688 0.054 -1.890) 2.012 5.632 ( 1.059 -0.022 -0.556) 1.196 5.717 ( -0.419 0.004 -0.351) 0.547 5.810 ( 0.754 -0.006 1.782) 1.935 5.960 ( -1.486 0.038 0.853) 1.714 5.982 ( -0.025 0.106 -1.641) 1.644 5.998 ( 0.304 -0.031 -0.187) 0.358 7.470 ( 0.399 0.183 -1.150) 1.231 7.630 ( -1.400 -0.276 -1.037) 1.764 8.340 ( -1.310 -0.104 -0.240) 1.336 8.354 ( -1.914 -0.204 0.543) 2.000 8.422 ( 1.259 -1.575 0.173) 2.024 8.465 ( 1.065 1.678 0.445) 2.037 8.644 ( -0.838 0.005 -1.742) 1.933 8.727 ( -1.776 0.375 0.957) 2.052 ======================= Grid point 233 (87/100) ======================= q-point: ( 0.29 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 3.671 2.500 -5.837) 7.335 0.632 ( -0.959 -2.277 -2.229) 3.328 0.920 ( 6.159 -1.460 -18.813) 19.850 1.192 ( 2.655 0.236 -11.329) 11.639 1.262 ( 11.773 2.759 -6.282) 13.627 1.333 ( 7.831 1.334 3.721) 8.772 1.483 ( 4.565 0.794 1.493) 4.868 1.515 ( 5.679 -2.104 0.640) 6.090 1.678 ( -3.488 -1.456 6.081) 7.160 1.834 ( -2.145 0.624 0.483) 2.286 2.047 ( -1.565 -2.208 -1.552) 3.120 2.108 ( -0.407 1.251 0.224) 1.334 2.150 ( 1.645 -2.931 4.229) 5.402 2.199 ( -0.493 0.629 -1.742) 1.917 2.418 ( 1.574 -0.975 2.908) 3.447 2.434 ( 2.554 -1.046 1.579) 3.179 2.520 ( -0.408 0.555 -0.994) 1.209 2.590 ( -0.548 0.520 0.220) 0.787 2.692 ( 1.388 1.024 1.184) 2.092 2.847 ( -0.576 0.347 -0.902) 1.125 3.358 ( 1.258 0.268 -1.994) 2.373 3.466 ( -1.932 0.205 -2.515) 3.178 3.772 ( 5.955 0.216 0.065) 5.960 4.007 ( -2.070 0.096 7.801) 8.071 4.066 ( -0.586 -0.757 1.338) 1.645 4.237 ( -5.014 0.362 -2.815) 5.762 4.496 ( 1.750 -0.153 1.165) 2.107 4.583 ( -1.557 -0.035 3.126) 3.492 4.742 ( 0.421 -0.120 -4.383) 4.405 4.830 ( -2.093 -0.105 -2.272) 3.090 5.117 ( 1.513 -0.124 -1.347) 2.030 5.213 ( -1.425 0.078 -1.853) 2.339 5.430 ( -0.027 -0.033 -0.523) 0.525 5.459 ( -0.908 -0.001 -1.660) 1.892 5.656 ( 1.374 -0.028 -0.511) 1.466 5.707 ( -0.557 0.007 -0.370) 0.669 5.830 ( 1.298 -0.023 1.896) 2.298 5.927 ( -1.894 0.040 1.457) 2.389 5.983 ( 0.083 0.065 -1.686) 1.690 5.999 ( -0.195 -0.018 -0.809) 0.833 7.483 ( 1.035 0.132 -1.144) 1.548 7.594 ( -2.268 -0.230 -1.090) 2.527 8.312 ( -1.443 -0.042 -0.070) 1.446 8.319 ( -1.685 -0.176 0.267) 1.715 8.446 ( 1.218 -1.467 0.142) 1.912 8.482 ( 0.505 1.481 0.459) 1.631 8.629 ( -0.627 0.241 -1.087) 1.277 8.688 ( -2.219 0.272 0.612) 2.318 ======================= Grid point 234 (88/100) ======================= q-point: ( 0.43 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 284 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 1.422 1.402 -4.963) 5.350 0.627 ( 0.062 1.933 -5.188) 5.537 1.037 ( 5.972 -1.041 -17.758) 18.764 1.143 ( -4.394 0.767 -16.835) 17.416 1.439 ( 4.409 -0.343 4.409) 6.244 1.487 ( 3.449 0.606 2.748) 4.451 1.540 ( 3.792 1.171 0.473) 3.996 1.585 ( 0.918 -0.553 4.994) 5.108 1.668 ( 3.772 -1.387 3.511) 5.337 1.775 ( -4.730 0.947 -1.169) 4.964 2.011 ( -1.219 -2.622 -2.402) 3.759 2.083 ( -1.368 2.494 -1.865) 3.401 2.179 ( 0.959 -3.502 4.036) 5.429 2.211 ( 0.753 -1.319 0.489) 1.596 2.449 ( 1.302 -2.827 2.802) 4.188 2.473 ( 1.484 -0.896 1.094) 2.050 2.505 ( -0.992 1.859 0.265) 2.124 2.557 ( -1.533 1.227 0.227) 1.977 2.758 ( 3.976 0.901 -0.272) 4.085 2.821 ( -2.291 0.620 -0.697) 2.473 3.388 ( 1.888 0.219 -2.189) 2.899 3.427 ( -2.129 0.222 -2.395) 3.212 3.883 ( 5.269 0.075 1.918) 5.608 3.962 ( -2.901 0.141 5.143) 5.907 4.075 ( 1.816 -0.378 0.503) 1.922 4.141 ( -4.794 0.230 -1.554) 5.045 4.525 ( 1.435 -0.181 2.459) 2.853 4.554 ( -1.539 -0.057 3.019) 3.389 4.758 ( 1.303 -0.159 -4.325) 4.520 4.790 ( -1.989 -0.121 -3.583) 4.099 5.149 ( 1.785 -0.031 -1.206) 2.154 5.183 ( -1.761 0.043 -1.408) 2.256 5.433 ( 0.316 -0.043 -1.014) 1.063 5.443 ( -0.718 -0.028 -1.383) 1.558 5.679 ( 1.083 -0.021 -0.459) 1.177 5.696 ( -0.704 -0.003 -0.414) 0.817 5.858 ( 1.645 -0.013 1.984) 2.578 5.891 ( -1.886 0.016 1.854) 2.645 5.986 ( 0.289 0.025 -1.616) 1.642 5.993 ( -0.408 0.000 -1.328) 1.389 7.509 ( 1.819 0.029 -1.141) 2.148 7.550 ( -2.369 -0.113 -1.129) 2.627 8.292 ( -0.537 -0.070 0.073) 0.546 8.295 ( -0.751 -0.037 0.117) 0.761 8.467 ( 0.959 -0.790 0.142) 1.251 8.482 ( -0.411 0.401 0.174) 0.600 8.627 ( 0.587 0.551 -0.325) 0.868 8.650 ( -1.710 0.501 0.223) 1.796 ======================= Grid point 238 (89/100) ======================= q-point: ( 0.00 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 0.000 -2.070 -0.000) 2.070 0.437 ( 0.000 -9.584 -0.000) 9.584 0.674 ( 0.000 3.416 0.000) 3.416 0.785 ( 0.000 -15.747 -0.000) 15.747 1.040 ( 0.000 3.224 0.000) 3.224 1.140 ( 0.000 6.750 0.000) 6.750 1.233 ( 0.000 -0.857 -0.000) 0.857 1.368 ( 0.000 -0.653 -0.000) 0.653 1.859 ( 0.000 0.188 0.000) 0.188 1.914 ( 0.000 -2.287 -0.000) 2.287 2.011 ( 0.000 1.143 0.000) 1.143 2.102 ( 0.000 -0.626 -0.000) 0.626 2.196 ( 0.000 -0.992 -0.000) 0.992 2.213 ( 0.000 0.170 0.000) 0.170 2.350 ( 0.000 1.876 0.000) 1.876 2.440 ( 0.000 -0.461 -0.000) 0.461 2.445 ( 0.000 -2.898 -0.000) 2.898 2.570 ( 0.000 3.770 0.000) 3.770 2.832 ( 0.000 0.223 0.000) 0.223 2.845 ( 0.000 1.394 0.000) 1.394 3.321 ( 0.000 1.301 0.000) 1.301 3.485 ( 0.000 0.460 0.000) 0.460 3.632 ( 0.000 0.019 0.000) 0.019 4.099 ( 0.000 -1.817 -0.000) 1.817 4.210 ( 0.000 0.560 0.000) 0.560 4.303 ( 0.000 0.278 0.000) 0.278 4.406 ( 0.000 -0.032 -0.000) 0.032 4.651 ( 0.000 -0.045 -0.000) 0.045 4.701 ( 0.000 0.092 0.000) 0.092 4.876 ( 0.000 0.070 0.000) 0.070 5.059 ( 0.000 -0.668 -0.000) 0.668 5.216 ( 0.000 0.236 0.000) 0.236 5.435 ( 0.000 0.015 0.000) 0.015 5.460 ( 0.000 -0.073 -0.000) 0.073 5.615 ( 0.000 -0.030 -0.000) 0.030 5.718 ( 0.000 0.004 0.000) 0.004 5.822 ( 0.000 0.126 0.000) 0.126 5.965 ( 0.000 0.115 0.000) 0.115 5.979 ( 0.000 -0.150 -0.000) 0.150 5.995 ( 0.000 -0.054 -0.000) 0.054 7.456 ( 0.000 0.251 0.000) 0.251 7.631 ( 0.000 -0.416 -0.000) 0.416 8.347 ( 0.000 -0.074 -0.000) 0.074 8.390 ( 0.000 -1.554 -0.000) 1.554 8.399 ( 0.000 -0.008 -0.000) 0.008 8.463 ( 0.000 1.330 0.000) 1.330 8.621 ( 0.000 -0.860 -0.000) 0.860 8.761 ( 0.000 0.602 0.000) 0.602 ======================= Grid point 239 (90/100) ======================= q-point: ( 0.14 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 4.534 0.255 0.000) 4.541 0.477 ( 8.407 -7.020 -0.000) 10.953 0.706 ( -2.865 -8.520 -0.000) 8.988 0.875 ( 15.040 0.621 0.000) 15.053 1.100 ( -0.851 5.657 0.000) 5.721 1.206 ( 10.570 4.499 0.000) 11.488 1.331 ( 8.666 -2.456 -0.000) 9.007 1.418 ( 4.953 0.473 0.000) 4.976 1.804 ( -4.076 -1.498 -0.000) 4.342 1.916 ( -1.466 0.439 0.000) 1.531 2.034 ( 1.930 0.293 0.000) 1.952 2.095 ( -0.719 -1.261 -0.000) 1.452 2.178 ( -0.711 -0.616 -0.000) 0.941 2.199 ( -1.472 1.070 0.000) 1.820 2.376 ( 2.536 -0.953 -0.000) 2.709 2.444 ( 0.663 -2.154 -0.000) 2.254 2.484 ( 2.736 -0.073 -0.000) 2.737 2.580 ( 1.134 3.531 0.000) 3.709 2.771 ( -5.664 -0.969 -0.000) 5.746 2.841 ( 0.220 0.564 0.000) 0.605 3.324 ( 0.358 0.761 0.000) 0.841 3.471 ( -1.324 0.367 0.000) 1.374 3.672 ( 4.067 0.224 0.000) 4.073 4.087 ( -1.021 -1.742 -0.000) 2.019 4.184 ( -2.695 0.274 0.000) 2.709 4.255 ( -3.586 0.481 0.000) 3.618 4.451 ( 3.401 -0.107 -0.000) 3.403 4.643 ( -0.859 -0.023 -0.000) 0.859 4.696 ( -0.462 0.063 0.000) 0.466 4.853 ( -2.273 -0.071 -0.000) 2.274 5.072 ( 1.302 -0.514 -0.000) 1.400 5.211 ( -0.601 0.200 0.000) 0.633 5.432 ( -0.321 -0.000 -0.000) 0.321 5.454 ( -0.552 -0.064 -0.000) 0.555 5.626 ( 1.071 -0.032 -0.000) 1.072 5.713 ( -0.420 0.007 0.000) 0.420 5.829 ( 0.805 0.046 0.000) 0.806 5.963 ( -0.282 -0.019 -0.000) 0.283 5.969 ( -0.829 -0.002 -0.000) 0.829 5.996 ( -0.087 0.058 0.000) 0.104 7.459 ( 0.386 0.224 0.000) 0.447 7.617 ( -1.419 -0.418 -0.000) 1.479 8.335 ( -1.144 -0.045 -0.000) 1.144 8.357 ( -2.140 -0.619 -0.000) 2.228 8.416 ( 1.044 -1.568 -0.000) 1.884 8.484 ( 1.372 2.206 0.000) 2.598 8.618 ( -0.265 -0.560 -0.000) 0.620 8.739 ( -2.066 0.163 0.000) 2.073 ======================= Grid point 240 (91/100) ======================= q-point: ( 0.29 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 4.959 2.336 0.000) 5.482 0.586 ( 1.385 -6.362 -0.000) 6.511 0.709 ( 4.760 -0.053 -0.000) 4.760 1.041 ( -3.627 3.747 0.000) 5.215 1.221 ( 17.883 1.635 0.000) 17.958 1.384 ( 7.545 1.207 0.000) 7.641 1.495 ( 6.799 -2.078 -0.000) 7.109 1.535 ( 7.068 1.870 0.000) 7.311 1.729 ( -3.532 -3.724 -0.000) 5.132 1.865 ( -3.457 1.673 0.000) 3.840 2.030 ( -1.893 1.170 0.000) 2.226 2.077 ( -2.559 1.533 0.000) 2.983 2.172 ( 1.482 -2.490 -0.000) 2.898 2.204 ( 1.106 -1.708 -0.000) 2.034 2.423 ( 2.212 -2.200 -0.000) 3.120 2.463 ( 1.188 -2.951 -0.000) 3.181 2.520 ( 1.071 1.769 0.000) 2.068 2.589 ( -1.536 0.657 0.000) 1.671 2.708 ( 0.787 0.502 0.000) 0.934 2.841 ( -0.397 0.634 0.000) 0.748 3.338 ( 1.160 0.398 0.000) 1.227 3.440 ( -1.890 0.380 0.000) 1.928 3.774 ( 6.463 0.360 0.000) 6.473 4.071 ( -0.472 -1.215 -0.000) 1.303 4.115 ( -4.358 -0.050 -0.000) 4.358 4.187 ( -3.722 0.607 0.000) 3.771 4.512 ( 3.002 -0.175 -0.000) 3.007 4.622 ( -1.290 0.043 0.000) 1.290 4.690 ( -0.055 -0.020 -0.000) 0.058 4.800 ( -3.141 -0.254 -0.000) 3.151 5.102 ( 1.748 -0.273 -0.000) 1.769 5.194 ( -1.156 0.138 0.000) 1.165 5.425 ( -0.312 -0.033 -0.000) 0.314 5.441 ( -0.747 -0.051 -0.000) 0.749 5.650 ( 1.400 -0.046 -0.000) 1.401 5.704 ( -0.578 0.006 0.000) 0.578 5.851 ( 1.416 -0.007 -0.000) 1.416 5.943 ( -1.497 -0.065 -0.000) 1.498 5.964 ( 0.011 0.078 0.000) 0.079 5.989 ( -0.610 0.067 0.000) 0.613 7.472 ( 1.009 0.163 0.000) 1.022 7.581 ( -2.256 -0.341 -0.000) 2.281 8.310 ( -1.327 -0.008 -0.000) 1.327 8.320 ( -1.727 -0.412 -0.000) 1.776 8.438 ( 1.295 -1.480 -0.000) 1.967 8.497 ( -0.040 1.619 0.000) 1.620 8.616 ( 0.197 0.269 0.000) 0.333 8.695 ( -2.334 0.139 0.000) 2.338 ======================= Grid point 241 (92/100) ======================= q-point: ( 0.43 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 2.936 3.554 0.000) 4.610 0.592 ( -0.321 1.333 0.000) 1.371 0.826 ( 6.756 -0.591 -0.000) 6.782 0.948 ( -5.990 1.252 0.000) 6.120 1.477 ( 6.166 -0.037 -0.000) 6.166 1.520 ( 6.536 0.905 0.000) 6.598 1.555 ( 2.341 2.682 0.000) 3.560 1.637 ( 0.823 -1.293 -0.000) 1.533 1.700 ( 2.272 -5.317 -0.000) 5.782 1.789 ( -4.915 0.274 0.000) 4.923 1.999 ( -0.811 2.429 0.000) 2.561 2.017 ( -2.705 2.629 0.000) 3.772 2.206 ( 1.386 -3.768 -0.000) 4.015 2.218 ( 0.116 -3.197 -0.000) 3.199 2.458 ( 1.469 -2.828 -0.000) 3.186 2.475 ( -0.186 -3.838 -0.000) 3.842 2.534 ( 0.683 2.529 0.000) 2.619 2.552 ( -1.440 1.034 0.000) 1.773 2.763 ( 3.582 1.476 0.000) 3.874 2.819 ( -2.103 1.009 0.000) 2.333 3.366 ( 1.777 0.382 0.000) 1.818 3.402 ( -2.039 0.407 0.000) 2.079 3.903 ( 6.875 0.340 0.000) 6.884 4.021 ( -5.489 0.056 0.000) 5.490 4.078 ( 1.085 -0.546 -0.000) 1.215 4.119 ( -3.175 0.054 0.000) 3.175 4.561 ( 2.159 -0.096 -0.000) 2.161 4.595 ( -1.562 0.026 0.000) 1.563 4.701 ( 1.412 -0.168 -0.000) 1.422 4.742 ( -2.796 -0.291 -0.000) 2.811 5.136 ( 1.799 -0.087 -0.000) 1.801 5.168 ( -1.596 0.046 0.000) 1.597 5.423 ( 0.075 -0.046 -0.000) 0.088 5.429 ( -0.536 -0.046 -0.000) 0.538 5.674 ( 1.114 -0.039 -0.000) 1.114 5.692 ( -0.735 -0.013 -0.000) 0.735 5.880 ( 1.684 -0.017 -0.000) 1.684 5.912 ( -1.704 -0.026 -0.000) 1.704 5.967 ( 0.339 0.044 0.000) 0.342 5.976 ( -0.670 0.037 0.000) 0.671 7.498 ( 1.769 0.031 0.000) 1.769 7.537 ( -2.322 -0.165 -0.000) 2.328 8.292 ( -0.455 -0.039 -0.000) 0.456 8.296 ( -0.798 -0.176 -0.000) 0.817 8.463 ( 1.304 -0.815 -0.000) 1.538 8.486 ( -1.023 0.255 0.000) 1.055 8.628 ( 1.068 0.819 0.000) 1.346 8.656 ( -1.841 0.603 0.000) 1.937 ======================= Grid point 287 (93/100) ======================= q-point: ( 0.00 -0.56 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 0.000 -0.000 -6.960) 6.960 0.708 ( 0.000 -0.000 -5.330) 5.330 0.772 ( 0.000 0.000 5.891) 5.891 0.852 ( 0.000 -0.000 -24.844) 24.844 1.011 ( 0.000 0.000 0.071) 0.071 1.235 ( 0.000 0.000 0.668) 0.668 1.352 ( 0.000 0.000 1.871) 1.871 1.366 ( 0.000 -0.000 -19.254) 19.254 1.792 ( 0.000 0.000 4.094) 4.094 1.890 ( 0.000 0.000 4.588) 4.588 1.968 ( 0.000 0.000 2.639) 2.639 2.085 ( 0.000 0.000 1.963) 1.963 2.222 ( 0.000 -0.000 -1.011) 1.011 2.257 ( 0.000 -0.000 -2.870) 2.870 2.333 ( 0.000 0.000 0.858) 0.858 2.425 ( 0.000 0.000 4.761) 4.761 2.447 ( 0.000 -0.000 -0.137) 0.137 2.540 ( 0.000 -0.000 -2.802) 2.802 2.774 ( 0.000 0.000 5.237) 5.237 2.846 ( 0.000 -0.000 -1.389) 1.389 3.333 ( 0.000 -0.000 -1.930) 1.930 3.508 ( 0.000 -0.000 -2.590) 2.590 3.638 ( 0.000 -0.000 -0.639) 0.639 4.052 ( 0.000 0.000 10.385) 10.385 4.100 ( 0.000 0.000 1.648) 1.648 4.379 ( 0.000 -0.000 -3.500) 3.500 4.416 ( 0.000 -0.000 -1.008) 1.008 4.620 ( 0.000 0.000 2.936) 2.936 4.741 ( 0.000 -0.000 -3.854) 3.854 4.877 ( 0.000 -0.000 -0.191) 0.191 5.087 ( 0.000 -0.000 -2.002) 2.002 5.242 ( 0.000 -0.000 -2.603) 2.603 5.433 ( 0.000 0.000 0.185) 0.185 5.481 ( 0.000 -0.000 -1.958) 1.958 5.621 ( 0.000 -0.000 -0.568) 0.568 5.721 ( 0.000 -0.000 -0.360) 0.360 5.803 ( 0.000 0.000 1.718) 1.718 5.978 ( 0.000 0.000 0.301) 0.301 5.982 ( 0.000 -0.000 -1.636) 1.636 5.992 ( 0.000 0.000 0.426) 0.426 7.465 ( 0.000 -0.000 -1.136) 1.136 7.645 ( 0.000 -0.000 -0.994) 0.994 8.354 ( 0.000 -0.000 -0.488) 0.488 8.381 ( 0.000 0.000 1.446) 1.446 8.414 ( 0.000 -0.000 -0.324) 0.324 8.442 ( 0.000 0.000 0.223) 0.223 8.654 ( 0.000 -0.000 -1.839) 1.839 8.742 ( 0.000 0.000 1.205) 1.205 ======================= Grid point 289 (94/100) ======================= q-point: ( 0.14 -0.56 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 5.950 -0.000 -5.621) 8.185 0.719 ( -4.327 0.000 3.249) 5.411 0.803 ( 7.490 -0.000 -14.342) 16.180 0.947 ( 11.445 -0.000 -13.900) 18.005 1.125 ( 9.601 0.000 0.715) 9.628 1.234 ( -0.182 -0.000 -5.912) 5.915 1.394 ( 4.023 0.000 1.946) 4.469 1.423 ( 5.398 -0.000 -9.620) 11.031 1.752 ( -3.418 0.000 4.914) 5.986 1.870 ( -1.854 0.000 3.058) 3.576 2.018 ( 4.114 0.000 1.963) 4.558 2.106 ( 1.611 0.000 1.753) 2.380 2.178 ( -3.107 -0.000 -0.539) 3.154 2.223 ( -2.762 -0.000 -2.505) 3.729 2.379 ( 3.495 0.000 1.076) 3.657 2.408 ( -0.060 0.000 4.242) 4.243 2.517 ( 4.910 -0.000 -0.098) 4.911 2.535 ( -0.534 -0.000 -2.256) 2.318 2.733 ( -3.653 0.000 4.153) 5.531 2.848 ( 0.133 -0.000 -1.263) 1.270 3.339 ( 0.601 -0.000 -1.941) 2.032 3.495 ( -1.278 -0.000 -2.597) 2.894 3.676 ( 3.824 -0.000 -0.510) 3.858 4.039 ( -1.305 0.000 9.706) 9.793 4.089 ( -1.015 0.000 1.517) 1.825 4.322 ( -4.168 -0.000 -3.262) 5.293 4.457 ( 2.454 -0.000 -0.442) 2.494 4.609 ( -1.059 0.000 2.997) 3.179 4.740 ( -0.075 -0.000 -4.063) 4.064 4.864 ( -1.351 -0.000 -0.855) 1.599 5.096 ( 0.872 -0.000 -1.717) 1.925 5.234 ( -0.795 -0.000 -2.377) 2.506 5.432 ( -0.105 -0.000 -0.034) 0.111 5.474 ( -0.670 -0.000 -1.859) 1.976 5.632 ( 1.061 -0.000 -0.555) 1.197 5.717 ( -0.421 -0.000 -0.352) 0.549 5.810 ( 0.767 0.000 1.759) 1.919 5.959 ( -1.502 0.000 0.914) 1.759 5.982 ( -0.008 -0.000 -1.659) 1.659 5.999 ( 0.300 -0.000 -0.190) 0.355 7.468 ( 0.410 -0.000 -1.135) 1.207 7.632 ( -1.404 -0.000 -1.023) 1.737 8.340 ( -1.325 -0.000 -0.330) 1.366 8.356 ( -1.901 0.000 0.690) 2.023 8.437 ( 1.592 0.000 0.359) 1.632 8.450 ( 0.683 0.000 0.172) 0.705 8.645 ( -0.888 -0.000 -1.612) 1.840 8.725 ( -1.680 0.000 1.022) 1.966 ======================= Grid point 291 (95/100) ======================= q-point: ( 0.29 -0.56 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 4.001 -0.000 -6.212) 7.389 0.648 ( -2.745 -0.000 -1.123) 2.966 0.929 ( 6.318 -0.000 -19.104) 20.122 1.195 ( -1.875 -0.000 -13.784) 13.911 1.241 ( 16.798 -0.000 -4.351) 17.353 1.323 ( 8.138 0.000 3.618) 8.906 1.478 ( 4.075 0.000 1.625) 4.387 1.531 ( 5.162 0.000 0.941) 5.247 1.688 ( -2.869 0.000 6.796) 7.376 1.830 ( -2.365 -0.000 -0.252) 2.379 2.073 ( 0.542 -0.000 -0.747) 0.923 2.088 ( -3.134 -0.000 -2.405) 3.951 2.172 ( 2.119 0.000 3.544) 4.129 2.192 ( 0.329 0.000 0.010) 0.329 2.421 ( 1.392 0.000 3.711) 3.964 2.441 ( 2.955 0.000 1.044) 3.133 2.520 ( -1.053 -0.000 -0.770) 1.305 2.585 ( 0.260 -0.000 -0.003) 0.260 2.686 ( 0.909 0.000 1.477) 1.735 2.845 ( -0.627 -0.000 -1.004) 1.183 3.356 ( 1.303 -0.000 -2.032) 2.414 3.464 ( -1.940 -0.000 -2.567) 3.218 3.771 ( 5.957 0.000 0.045) 5.957 4.007 ( -2.088 0.000 7.917) 8.187 4.071 ( -0.652 0.000 1.354) 1.503 4.235 ( -5.011 -0.000 -2.815) 5.748 4.497 ( 1.769 0.000 1.140) 2.105 4.584 ( -1.554 0.000 3.104) 3.471 4.742 ( 0.429 -0.000 -4.433) 4.454 4.830 ( -2.073 -0.000 -2.237) 3.049 5.118 ( 1.473 -0.000 -1.302) 1.966 5.213 ( -1.412 -0.000 -1.870) 2.343 5.431 ( -0.020 -0.000 -0.529) 0.529 5.459 ( -0.896 -0.000 -1.647) 1.875 5.656 ( 1.374 -0.000 -0.508) 1.465 5.707 ( -0.556 -0.000 -0.368) 0.667 5.830 ( 1.299 0.000 1.887) 2.291 5.927 ( -1.888 0.000 1.485) 2.402 5.982 ( 0.096 -0.000 -1.688) 1.690 5.999 ( -0.200 -0.000 -0.822) 0.846 7.482 ( 1.059 -0.000 -1.133) 1.551 7.596 ( -2.295 -0.000 -1.081) 2.537 8.312 ( -1.451 -0.000 -0.111) 1.455 8.321 ( -1.721 0.000 0.344) 1.755 8.463 ( 1.136 0.000 0.454) 1.223 8.464 ( 0.698 0.000 0.117) 0.707 8.627 ( -0.744 -0.000 -1.047) 1.285 8.686 ( -2.257 0.000 0.648) 2.348 ======================= Grid point 293 (96/100) ======================= q-point: ( 0.43 -0.56 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 2.011 -0.000 -5.974) 6.303 0.615 ( -1.066 -0.000 -4.394) 4.522 1.044 ( 5.730 -0.000 -18.125) 19.010 1.138 ( -4.087 -0.000 -16.851) 17.340 1.442 ( 4.491 0.000 4.330) 6.239 1.483 ( 3.596 0.000 2.686) 4.488 1.531 ( 4.969 -0.000 -0.325) 4.979 1.589 ( 0.578 0.000 5.491) 5.521 1.678 ( 2.668 0.000 5.270) 5.907 1.768 ( -4.763 -0.000 -1.829) 5.103 2.043 ( -0.988 -0.000 -2.885) 3.050 2.052 ( -1.527 -0.000 -2.830) 3.216 2.208 ( 1.287 0.000 3.097) 3.353 2.213 ( 0.798 0.000 2.253) 2.390 2.456 ( 2.078 0.000 2.439) 3.204 2.488 ( 0.532 0.000 0.677) 0.861 2.498 ( 0.304 0.000 1.060) 1.103 2.544 ( -2.848 0.000 0.693) 2.931 2.753 ( 4.208 -0.000 -0.474) 4.235 2.817 ( -2.457 -0.000 -0.800) 2.584 3.387 ( 1.895 -0.000 -2.234) 2.929 3.425 ( -2.133 -0.000 -2.444) 3.244 3.883 ( 5.398 0.000 1.807) 5.693 3.961 ( -2.989 0.000 5.219) 6.014 4.077 ( 1.673 0.000 0.590) 1.774 4.140 ( -4.715 -0.000 -1.501) 4.948 4.526 ( 1.448 0.000 2.394) 2.798 4.554 ( -1.545 0.000 2.999) 3.374 4.759 ( 1.331 -0.000 -4.350) 4.549 4.791 ( -2.007 -0.000 -3.543) 4.072 5.149 ( 1.765 -0.000 -1.187) 2.127 5.183 ( -1.751 -0.000 -1.404) 2.244 5.433 ( 0.316 -0.000 -1.019) 1.067 5.443 ( -0.713 -0.000 -1.381) 1.554 5.680 ( 1.079 -0.000 -0.455) 1.171 5.696 ( -0.699 -0.000 -0.410) 0.810 5.858 ( 1.641 0.000 1.983) 2.574 5.891 ( -1.880 0.000 1.866) 2.649 5.986 ( 0.303 -0.000 -1.620) 1.648 5.993 ( -0.417 -0.000 -1.336) 1.399 7.509 ( 1.861 -0.000 -1.136) 2.180 7.550 ( -2.415 -0.000 -1.125) 2.664 8.292 ( -0.491 0.000 0.043) 0.493 8.296 ( -0.818 0.000 0.172) 0.836 8.474 ( 0.410 0.000 0.104) 0.423 8.477 ( 0.246 0.000 0.244) 0.347 8.624 ( 0.520 -0.000 -0.351) 0.627 8.647 ( -1.782 0.000 0.222) 1.796 ======================= Grid point 301 (97/100) ======================= q-point: ( 0.00 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 0.000 0.463 0.000) 0.463 0.522 ( 0.000 -4.056 -0.000) 4.056 0.653 ( 0.000 0.591 0.000) 0.591 0.917 ( 0.000 -5.943 -0.000) 5.943 1.013 ( 0.000 1.247 0.000) 1.247 1.078 ( 0.000 2.980 0.000) 2.980 1.241 ( 0.000 -0.366 -0.000) 0.366 1.371 ( 0.000 -0.030 -0.000) 0.030 1.850 ( 0.000 0.783 0.000) 0.783 1.937 ( 0.000 -1.276 -0.000) 1.276 1.998 ( 0.000 0.804 0.000) 0.804 2.108 ( 0.000 -0.316 -0.000) 0.316 2.200 ( 0.000 0.037 0.000) 0.037 2.212 ( 0.000 0.056 0.000) 0.056 2.340 ( 0.000 0.036 0.000) 0.036 2.444 ( 0.000 -0.169 -0.000) 0.169 2.482 ( 0.000 -3.335 -0.000) 3.335 2.525 ( 0.000 3.633 0.000) 3.633 2.830 ( 0.000 0.087 0.000) 0.087 2.831 ( 0.000 0.790 0.000) 0.790 3.311 ( 0.000 0.439 0.000) 0.439 3.481 ( 0.000 0.208 0.000) 0.208 3.632 ( 0.000 0.008 0.000) 0.008 4.116 ( 0.000 -0.807 -0.000) 0.807 4.204 ( 0.000 0.307 0.000) 0.307 4.300 ( 0.000 0.122 0.000) 0.122 4.406 ( 0.000 -0.013 -0.000) 0.013 4.652 ( 0.000 -0.018 -0.000) 0.018 4.701 ( 0.000 0.036 0.000) 0.036 4.875 ( 0.000 0.028 0.000) 0.028 5.064 ( 0.000 -0.271 -0.000) 0.271 5.214 ( 0.000 0.100 0.000) 0.100 5.435 ( 0.000 0.006 0.000) 0.006 5.460 ( 0.000 -0.029 -0.000) 0.029 5.615 ( 0.000 -0.012 -0.000) 0.012 5.718 ( 0.000 0.002 0.000) 0.002 5.821 ( 0.000 0.049 0.000) 0.049 5.964 ( 0.000 0.043 0.000) 0.043 5.980 ( 0.000 -0.056 -0.000) 0.056 5.996 ( 0.000 -0.021 -0.000) 0.021 7.454 ( 0.000 0.094 0.000) 0.094 7.635 ( 0.000 -0.159 -0.000) 0.159 8.348 ( 0.000 -0.028 -0.000) 0.028 8.399 ( 0.000 -0.005 -0.000) 0.005 8.407 ( 0.000 -1.057 -0.000) 1.057 8.448 ( 0.000 0.969 0.000) 0.969 8.629 ( 0.000 -0.366 -0.000) 0.366 8.756 ( 0.000 0.265 0.000) 0.265 ======================= Grid point 302 (98/100) ======================= q-point: ( 0.14 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 4.922 1.595 0.000) 5.174 0.546 ( 6.265 -3.575 -0.000) 7.213 0.793 ( -4.623 -5.606 -0.000) 7.266 0.860 ( 13.254 2.314 0.000) 13.454 1.049 ( -0.797 2.501 0.000) 2.625 1.166 ( 10.837 1.794 0.000) 10.984 1.361 ( 9.892 -1.881 -0.000) 10.069 1.415 ( 4.153 0.204 0.000) 4.158 1.817 ( -2.664 -0.558 -0.000) 2.722 1.909 ( -2.885 0.495 0.000) 2.927 2.030 ( 2.235 0.206 0.000) 2.245 2.104 ( -1.539 -0.255 -0.000) 1.560 2.181 ( -1.133 0.049 0.000) 1.134 2.192 ( -0.044 0.100 0.000) 0.109 2.388 ( 3.616 -0.833 -0.000) 3.711 2.458 ( 0.990 -0.268 -0.000) 1.026 2.498 ( 1.085 -2.122 -0.000) 2.383 2.540 ( 2.043 2.948 0.000) 3.587 2.775 ( -4.914 0.007 0.000) 4.914 2.834 ( 0.282 0.344 0.000) 0.445 3.317 ( 0.599 0.330 0.000) 0.684 3.467 ( -1.285 0.170 0.000) 1.296 3.671 ( 3.965 0.065 0.000) 3.965 4.103 ( -1.154 -0.788 -0.000) 1.398 4.181 ( -2.430 0.169 0.000) 2.436 4.251 ( -3.784 0.229 0.000) 3.791 4.452 ( 3.452 -0.040 -0.000) 3.453 4.643 ( -0.884 -0.011 -0.000) 0.884 4.696 ( -0.436 0.024 0.000) 0.437 4.853 ( -2.175 -0.026 -0.000) 2.175 5.077 ( 1.190 -0.211 -0.000) 1.208 5.209 ( -0.575 0.087 0.000) 0.581 5.432 ( -0.308 0.000 0.000) 0.308 5.455 ( -0.558 -0.025 -0.000) 0.559 5.626 ( 1.076 -0.013 -0.000) 1.076 5.713 ( -0.422 0.003 0.000) 0.422 5.829 ( 0.846 0.025 0.000) 0.847 5.963 ( -0.089 -0.003 -0.000) 0.089 5.969 ( -1.038 -0.003 -0.000) 1.038 5.996 ( -0.128 0.008 0.000) 0.128 7.457 ( 0.407 0.082 0.000) 0.416 7.621 ( -1.429 -0.158 -0.000) 1.438 8.336 ( -1.166 -0.017 -0.000) 1.166 8.362 ( -2.192 -0.217 -0.000) 2.203 8.436 ( 1.339 -1.672 -0.000) 2.142 8.460 ( 1.059 1.864 0.000) 2.144 8.623 ( -0.524 -0.260 -0.000) 0.585 8.736 ( -1.889 0.155 0.000) 1.895 ======================= Grid point 303 (99/100) ======================= q-point: ( 0.29 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 4.153 1.613 0.000) 4.455 0.653 ( -3.199 -4.313 -0.000) 5.370 0.706 ( 5.361 0.940 0.000) 5.443 1.009 ( -2.864 1.448 0.000) 3.210 1.203 ( 18.267 1.023 0.000) 18.295 1.364 ( 8.785 1.296 0.000) 8.880 1.497 ( 3.890 0.429 0.000) 3.914 1.551 ( 9.160 -1.898 -0.000) 9.354 1.772 ( -1.869 -2.810 -0.000) 3.374 1.842 ( -3.889 1.897 0.000) 4.327 2.027 ( -2.399 -0.628 -0.000) 2.480 2.051 ( -3.478 2.148 0.000) 4.088 2.196 ( 2.630 -1.132 -0.000) 2.863 2.221 ( 1.950 -0.811 -0.000) 2.112 2.446 ( 2.362 -1.697 -0.000) 2.909 2.479 ( 1.408 0.641 0.000) 1.547 2.508 ( 0.179 -0.271 -0.000) 0.325 2.580 ( 0.178 0.548 0.000) 0.576 2.703 ( -0.659 0.261 0.000) 0.708 2.835 ( -0.480 0.345 0.000) 0.591 3.334 ( 1.236 0.204 0.000) 1.252 3.437 ( -1.904 0.155 0.000) 1.910 3.771 ( 6.430 0.127 0.000) 6.431 4.083 ( -0.720 -0.592 -0.000) 0.933 4.115 ( -4.380 -0.012 -0.000) 4.380 4.181 ( -3.594 0.315 0.000) 3.608 4.514 ( 3.002 -0.067 -0.000) 3.003 4.621 ( -1.310 0.013 0.000) 1.311 4.690 ( -0.002 -0.008 -0.000) 0.009 4.802 ( -3.084 -0.099 -0.000) 3.086 5.104 ( 1.646 -0.114 -0.000) 1.650 5.193 ( -1.120 0.059 0.000) 1.122 5.426 ( -0.300 -0.012 -0.000) 0.301 5.442 ( -0.752 -0.020 -0.000) 0.752 5.651 ( 1.403 -0.018 -0.000) 1.403 5.704 ( -0.574 0.002 0.000) 0.574 5.851 ( 1.428 -0.000 -0.000) 1.428 5.944 ( -1.533 -0.029 -0.000) 1.533 5.963 ( 0.038 0.034 0.000) 0.051 5.989 ( -0.599 0.021 0.000) 0.599 7.471 ( 1.049 0.057 0.000) 1.051 7.584 ( -2.315 -0.130 -0.000) 2.319 8.310 ( -1.333 -0.002 -0.000) 1.333 8.324 ( -1.836 -0.153 -0.000) 1.843 8.457 ( 0.977 -1.609 -0.000) 1.883 8.477 ( 0.644 1.664 0.000) 1.785 8.615 ( -0.210 0.035 0.000) 0.213 8.693 ( -2.465 0.133 0.000) 2.469 ======================= Grid point 304 (100/100) ======================= q-point: ( 0.43 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-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 3.67e-09 3.67e-09 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 3.285 1.622 0.000) 3.663 0.584 ( -2.906 0.291 0.000) 2.920 0.832 ( 6.332 -0.347 -0.000) 6.342 0.937 ( -4.770 0.536 0.000) 4.800 1.480 ( 5.747 -0.596 -0.000) 5.778 1.504 ( 10.530 1.507 0.000) 10.637 1.532 ( 0.270 0.861 0.000) 0.902 1.652 ( -1.275 -0.782 -0.000) 1.496 1.755 ( 0.734 -3.593 -0.000) 3.667 1.783 ( -1.750 1.123 0.000) 2.079 1.981 ( -1.604 0.416 0.000) 1.657 1.990 ( -2.449 1.680 0.000) 2.970 2.240 ( 1.477 -1.614 -0.000) 2.188 2.247 ( 0.633 -1.409 -0.000) 1.544 2.481 ( 1.552 -1.544 -0.000) 2.190 2.502 ( -0.188 1.450 0.000) 1.462 2.511 ( 1.111 -0.863 -0.000) 1.407 2.545 ( -2.296 0.233 0.000) 2.308 2.750 ( 3.720 0.670 0.000) 3.780 2.809 ( -2.326 0.471 0.000) 2.374 3.362 ( 1.775 0.168 0.000) 1.783 3.399 ( -2.042 0.163 0.000) 2.049 3.900 ( 6.921 0.132 0.000) 6.922 4.020 ( -5.723 0.019 0.000) 5.723 4.083 ( 0.869 -0.249 -0.000) 0.904 4.118 ( -2.813 0.037 0.000) 2.813 4.562 ( 2.096 -0.037 -0.000) 2.097 4.595 ( -1.528 0.010 0.000) 1.528 4.703 ( 1.489 -0.068 -0.000) 1.491 4.745 ( -2.818 -0.115 -0.000) 2.821 5.136 ( 1.725 -0.036 -0.000) 1.726 5.168 ( -1.544 0.020 0.000) 1.544 5.423 ( 0.077 -0.018 -0.000) 0.079 5.429 ( -0.536 -0.018 -0.000) 0.537 5.675 ( 1.105 -0.016 -0.000) 1.105 5.692 ( -0.723 -0.005 -0.000) 0.723 5.880 ( 1.687 -0.007 -0.000) 1.687 5.913 ( -1.712 -0.011 -0.000) 1.712 5.966 ( 0.349 0.018 0.000) 0.350 5.976 ( -0.666 0.014 0.000) 0.666 7.498 ( 1.845 0.009 0.000) 1.845 7.539 ( -2.412 -0.064 -0.000) 2.413 8.293 ( -0.417 -0.014 -0.000) 0.418 8.297 ( -0.885 -0.068 -0.000) 0.888 8.473 ( 0.681 -0.705 -0.000) 0.980 8.481 ( -0.197 0.462 0.000) 0.502 8.621 ( 0.965 0.310 0.000) 1.013 8.650 ( -2.028 0.278 0.000) 2.047 =================== 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 3/27216 10.0 7.032 20.149 15.741 0.000 0.000 0.000 3/27216 20.0 2.218 3.446 7.556 0.000 0.000 0.000 3/27216 30.0 1.526 1.558 4.970 0.000 0.000 0.000 3/27216 40.0 1.215 0.994 3.730 0.000 0.000 0.000 3/27216 50.0 1.024 0.736 3.002 0.000 0.000 0.000 3/27216 60.0 0.888 0.587 2.519 0.000 0.000 0.000 3/27216 70.0 0.784 0.490 2.172 0.000 0.000 0.000 3/27216 80.0 0.702 0.422 1.910 0.000 0.000 0.000 3/27216 90.0 0.635 0.371 1.705 0.000 0.000 0.000 3/27216 100.0 0.580 0.331 1.539 0.000 0.000 0.000 3/27216 110.0 0.533 0.299 1.404 0.000 0.000 -0.000 3/27216 120.0 0.493 0.273 1.290 0.000 0.000 -0.000 3/27216 130.0 0.459 0.251 1.193 0.000 0.000 -0.000 3/27216 140.0 0.429 0.232 1.110 0.000 0.000 -0.000 3/27216 150.0 0.402 0.216 1.038 0.000 0.000 -0.000 3/27216 160.0 0.379 0.203 0.974 0.000 0.000 -0.000 3/27216 170.0 0.358 0.190 0.918 0.000 0.000 -0.000 3/27216 180.0 0.340 0.180 0.868 0.000 0.000 -0.000 3/27216 190.0 0.323 0.170 0.824 0.000 0.000 -0.000 3/27216 200.0 0.308 0.161 0.783 0.000 0.000 -0.000 3/27216 210.0 0.294 0.154 0.747 0.000 0.000 -0.000 3/27216 220.0 0.281 0.147 0.713 0.000 0.000 -0.000 3/27216 230.0 0.270 0.140 0.683 0.000 0.000 -0.000 3/27216 240.0 0.259 0.134 0.655 0.000 0.000 -0.000 3/27216 250.0 0.249 0.129 0.629 0.000 0.000 -0.000 3/27216 260.0 0.240 0.124 0.605 0.000 0.000 -0.000 3/27216 270.0 0.232 0.119 0.583 0.000 0.000 -0.000 3/27216 280.0 0.224 0.115 0.563 0.000 0.000 -0.000 3/27216 290.0 0.216 0.111 0.544 0.000 0.000 -0.000 3/27216 300.0 0.209 0.107 0.526 0.000 0.000 -0.000 3/27216 310.0 0.203 0.104 0.509 0.000 0.000 -0.000 3/27216 320.0 0.197 0.101 0.493 0.000 0.000 -0.000 3/27216 330.0 0.191 0.098 0.479 0.000 0.000 -0.000 3/27216 340.0 0.186 0.095 0.465 0.000 0.000 -0.000 3/27216 350.0 0.181 0.092 0.452 0.000 0.000 -0.000 3/27216 360.0 0.176 0.090 0.439 0.000 0.000 -0.000 3/27216 370.0 0.171 0.087 0.427 0.000 0.000 -0.000 3/27216 380.0 0.167 0.085 0.416 0.000 0.000 -0.000 3/27216 390.0 0.163 0.083 0.406 0.000 0.000 -0.000 3/27216 400.0 0.159 0.081 0.396 0.000 0.000 -0.000 3/27216 410.0 0.155 0.079 0.386 0.000 0.000 -0.000 3/27216 420.0 0.151 0.077 0.377 0.000 0.000 -0.000 3/27216 430.0 0.148 0.075 0.368 0.000 0.000 -0.000 3/27216 440.0 0.145 0.073 0.360 0.000 0.000 -0.000 3/27216 450.0 0.142 0.072 0.352 0.000 0.000 -0.000 3/27216 460.0 0.139 0.070 0.345 0.000 0.000 -0.000 3/27216 470.0 0.136 0.069 0.337 0.000 0.000 -0.000 3/27216 480.0 0.133 0.067 0.330 0.000 0.000 -0.000 3/27216 490.0 0.130 0.066 0.324 0.000 0.000 -0.000 3/27216 500.0 0.128 0.065 0.317 0.000 0.000 -0.000 3/27216 510.0 0.125 0.063 0.311 0.000 0.000 -0.000 3/27216 520.0 0.123 0.062 0.305 0.000 0.000 -0.000 3/27216 530.0 0.121 0.061 0.300 0.000 0.000 -0.000 3/27216 540.0 0.119 0.060 0.294 0.000 0.000 -0.000 3/27216 550.0 0.117 0.059 0.289 0.000 0.000 -0.000 3/27216 560.0 0.115 0.058 0.284 0.000 0.000 -0.000 3/27216 570.0 0.113 0.057 0.279 0.000 0.000 -0.000 3/27216 580.0 0.111 0.056 0.274 0.000 0.000 -0.000 3/27216 590.0 0.109 0.055 0.269 0.000 0.000 -0.000 3/27216 600.0 0.107 0.054 0.265 0.000 0.000 -0.000 3/27216 610.0 0.105 0.053 0.261 0.000 0.000 -0.000 3/27216 620.0 0.104 0.052 0.256 0.000 0.000 -0.000 3/27216 630.0 0.102 0.051 0.252 0.000 0.000 -0.000 3/27216 640.0 0.101 0.050 0.248 0.000 0.000 -0.000 3/27216 650.0 0.099 0.050 0.245 0.000 0.000 -0.000 3/27216 660.0 0.098 0.049 0.241 0.000 0.000 -0.000 3/27216 670.0 0.096 0.048 0.237 0.000 0.000 -0.000 3/27216 680.0 0.095 0.048 0.234 0.000 0.000 -0.000 3/27216 690.0 0.093 0.047 0.231 0.000 0.000 -0.000 3/27216 700.0 0.092 0.046 0.227 0.000 0.000 -0.000 3/27216 710.0 0.091 0.046 0.224 0.000 0.000 -0.000 3/27216 720.0 0.090 0.045 0.221 0.000 0.000 -0.000 3/27216 730.0 0.088 0.044 0.218 0.000 0.000 -0.000 3/27216 740.0 0.087 0.044 0.215 0.000 0.000 -0.000 3/27216 750.0 0.086 0.043 0.212 0.000 0.000 -0.000 3/27216 760.0 0.085 0.043 0.209 0.000 0.000 -0.000 3/27216 770.0 0.084 0.042 0.207 0.000 0.000 -0.000 3/27216 780.0 0.083 0.041 0.204 0.000 0.000 -0.000 3/27216 790.0 0.082 0.041 0.202 0.000 0.000 -0.000 3/27216 800.0 0.081 0.040 0.199 0.000 0.000 -0.000 3/27216 810.0 0.080 0.040 0.197 0.000 0.000 -0.000 3/27216 820.0 0.079 0.039 0.194 0.000 0.000 -0.000 3/27216 830.0 0.078 0.039 0.192 0.000 0.000 -0.000 3/27216 840.0 0.077 0.039 0.190 0.000 0.000 -0.000 3/27216 850.0 0.076 0.038 0.187 0.000 0.000 -0.000 3/27216 860.0 0.075 0.038 0.185 0.000 0.000 -0.000 3/27216 870.0 0.074 0.037 0.183 0.000 0.000 -0.000 3/27216 880.0 0.074 0.037 0.181 0.000 0.000 -0.000 3/27216 890.0 0.073 0.036 0.179 0.000 0.000 -0.000 3/27216 900.0 0.072 0.036 0.177 0.000 0.000 -0.000 3/27216 910.0 0.071 0.036 0.175 0.000 0.000 -0.000 3/27216 920.0 0.070 0.035 0.173 0.000 0.000 -0.000 3/27216 930.0 0.070 0.035 0.171 0.000 0.000 -0.000 3/27216 940.0 0.069 0.034 0.170 0.000 0.000 -0.000 3/27216 950.0 0.068 0.034 0.168 0.000 0.000 -0.000 3/27216 960.0 0.068 0.034 0.166 0.000 0.000 -0.000 3/27216 970.0 0.067 0.033 0.164 0.000 0.000 -0.000 3/27216 980.0 0.066 0.033 0.163 0.000 0.000 -0.000 3/27216 990.0 0.066 0.033 0.161 0.000 0.000 -0.000 3/27216 1000.0 0.065 0.032 0.159 0.000 0.000 -0.000 3/27216 Thermal conductivity related properties were written into "kappa-m799.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:09:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|